From a93a420b1eb2ddbe7de10546057103da3d09a0c4 Mon Sep 17 00:00:00 2001 From: Jan Domanski <jandom@gmail.com> Date: Sun, 16 Oct 2016 14:33:08 +0100 Subject: [PATCH] Simple regression test, with all atoms marked as hot --- regtest/basic/rt-hrex-3/Makefile | 1 + regtest/basic/rt-hrex-3/config | 3 + regtest/basic/rt-hrex-3/out.reference | 25545 ++++++++++++++++++++++++ regtest/basic/rt-hrex-3/processed.top | 14797 ++++++++++++++ 4 files changed, 40346 insertions(+) create mode 100644 regtest/basic/rt-hrex-3/Makefile create mode 100644 regtest/basic/rt-hrex-3/config create mode 100644 regtest/basic/rt-hrex-3/out.reference create mode 100644 regtest/basic/rt-hrex-3/processed.top diff --git a/regtest/basic/rt-hrex-3/Makefile b/regtest/basic/rt-hrex-3/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/basic/rt-hrex-3/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-hrex-3/config b/regtest/basic/rt-hrex-3/config new file mode 100644 index 000000000..e78e32cb5 --- /dev/null +++ b/regtest/basic/rt-hrex-3/config @@ -0,0 +1,3 @@ +type=plumed +# this is to test a different name +arg="partial_tempering 0.5 < processed.top" diff --git a/regtest/basic/rt-hrex-3/out.reference b/regtest/basic/rt-hrex-3/out.reference new file mode 100644 index 000000000..3ac30ce14 --- /dev/null +++ b/regtest/basic/rt-hrex-3/out.reference @@ -0,0 +1,25545 @@ +; +; File 'protein.top' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a standalone topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +; Include forcefield parameters + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 1 no 1.0 1.0 + +[ atomtypes ] +;name at.num mass charge ptype c6 c12 +O 8 0.000 0.000 A 0.0022619536 1e-06 +O_ O 0.000 0.000 A 0.00113098 5e-07 ; scaled +OM 8 0.000 0.000 A 0.0022619536 7.4149321e-07 +OM_ OM 0.000 0.000 A 0.00113098 3.70747e-07 ; scaled +OA 8 0.000 0.000 A 0.0022619536 1.505529e-06 +OA_ OA 0.000 0.000 A 0.00113098 7.52764e-07 ; scaled +OE 8 0.000 0.000 A 0.0022619536 1.21e-06 +OE_ OE 0.000 0.000 A 0.00113098 6.05e-07 ; scaled +OW 8 0.000 0.000 A 0.0026173456 2.634129e-06 +OW_ OW 0.000 0.000 A 0.00130867 1.31706e-06 ; scaled +N 7 0.000 0.000 A 0.0024364096 2.319529e-06 +N_ N 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +NT 7 0.000 0.000 A 0.0024364096 5.0625e-06 +NT_ NT 0.000 0.000 A 0.0012182 2.53125e-06 ; scaled +NL 7 0.000 0.000 A 0.0024364096 2.319529e-06 +NL_ NL 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +NR 7 0.000 0.000 A 0.0024364096 3.389281e-06 +NR_ NR 0.000 0.000 A 0.0012182 1.69464e-06 ; scaled +NZ 7 0.000 0.000 A 0.0024364096 2.319529e-06 +NZ_ NZ 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +NE 7 0.000 0.000 A 0.0024364096 2.319529e-06 +NE_ NE 0.000 0.000 A 0.0012182 1.15976e-06 ; scaled +C 6 0.000 0.000 A 0.0023406244 4.937284e-06 +C_ C 0.000 0.000 A 0.00117031 2.46864e-06 ; scaled +CH0 6 0.000 0.000 A 0.0023970816 0.0002053489 +CH0_ CH0 0.000 0.000 A 0.00119854 0.000102674 ; scaled +CH1 6 0.000 0.000 A 0.00606841 9.70225e-05 +CH1_ CH1 0.000 0.000 A 0.0030342 4.85113e-05 ; scaled +CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05 +CH2_ CH2 0.000 0.000 A 0.00373421 1.69828e-05 ; scaled +CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05 +CH3_ CH3 0.000 0.000 A 0.0048069 1.33231e-05 ; scaled +CH4 6 0.000 0.000 A 0.01317904 3.4363044e-05 +CH4_ CH4 0.000 0.000 A 0.00658952 1.71815e-05 ; scaled +CH2r 6 0.000 0.000 A 0.0073342096 2.8058209e-05 +CH2r_ CH2r 0.000 0.000 A 0.0036671 1.40291e-05 ; scaled +CR1 6 0.000 0.000 A 0.0055130625 1.5116544e-05 +CR1_ CR1 0.000 0.000 A 0.00275653 7.55827e-06 ; scaled +HC 1 0.000 0.000 A 8.464e-05 1.5129e-08 +HC_ HC 0.000 0.000 A 4.232e-05 7.5645e-09 ; scaled +H 1 0.000 0.000 A 0 0 +H_ H 0.000 0.000 A 0 0 ; scaled +DUM 0 0.000 0.000 A 0 0 +DUM_ DUM 0.000 0.000 A 0 0 ; scaled +S 16 0.000 0.000 A 0.0099840064 1.3075456e-05 +S_ S 0.000 0.000 A 0.004992 6.53773e-06 ; scaled +CU1+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 +CU1+_ CU1+ 0.000 0.000 A 0.000209101 2.56256e-09 ; scaled +CU2+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 +CU2+_ CU2+ 0.000 0.000 A 0.000209101 2.56256e-09 ; scaled +FE 26 0.000 0.000 A 0 0 +FE_ FE 0.000 0.000 A 0 0 ; scaled +ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09 +ZN2+_ ZN2+ 0.000 0.000 A 0.000209101 4.72003e-09 ; scaled +MG2+ 12 0.000 0.000 A 6.52864e-05 3.4082244e-09 +MG2+_ MG2+ 0.000 0.000 A 3.26432e-05 1.70411e-09 ; scaled +CA2+ 20 0.000 0.000 A 0.00100489 4.9801249e-07 +CA2+_ CA2+ 0.000 0.000 A 0.000502445 2.49006e-07 ; scaled +P 15 0.000 0.000 A 0.01473796 2.2193521e-05 +P_ P 0.000 0.000 A 0.00736898 1.10968e-05 ; scaled +AR 18 0.000 0.000 A 0.0062647225 9.847044e-06 +AR_ AR 0.000 0.000 A 0.00313236 4.92352e-06 ; scaled +F 9 0.000 0.000 A 0.0011778624 7.6073284e-07 +F_ F 0.000 0.000 A 0.000588931 3.80366e-07 ; scaled +CL 17 0.000 0.000 A 0.0087647044 1.5295921e-05 +CL_ CL 0.000 0.000 A 0.00438235 7.64796e-06 ; scaled +BR 35 0.000 0.000 A 0.02765569 6.5480464e-05 +BR_ BR 0.000 0.000 A 0.0138278 3.27402e-05 ; scaled +CMet 6 0.000 0.000 A 0.0088755241 1.936e-05 +CMet_ CMet 0.000 0.000 A 0.00443776 9.68e-06 ; scaled +OMet 8 0.000 0.000 A 0.0022619536 2.325625e-06 +OMet_ OMet 0.000 0.000 A 0.00113098 1.16281e-06 ; scaled +NA+ 11 0.000 0.000 A 7.2063121e-05 2.1025e-08 +NA+_ NA+ 0.000 0.000 A 3.60316e-05 1.05125e-08 ; scaled +CL- 17 0.000 0.000 A 0.01380625 0.0001069156 +CL-_ CL- 0.000 0.000 A 0.00690313 5.34578e-05 ; scaled +CChl 6 0.000 0.000 A 0.0026308693 4.064256e-06 +CChl_ CChl 0.000 0.000 A 0.00131543 2.03213e-06 ; scaled +CLChl 17 0.000 0.000 A 0.0083066819 1.3764842e-05 +CLChl_ CLChl 0.000 0.000 A 0.00415334 6.88242e-06 ; scaled +HChl 1 0.000 0.000 A 3.76996e-05 4.2999495e-09 +HChl_ HChl 0.000 0.000 A 1.88498e-05 2.14997e-09 ; scaled +SDmso 16 0.000 0.000 A 0.010561673 2.149806e-05 +SDmso_ SDmso 0.000 0.000 A 0.00528084 1.0749e-05 ; scaled +CDmso 6 0.000 0.000 A 0.0096138025 2.6646244e-05 +CDmso_ CDmso 0.000 0.000 A 0.0048069 1.33231e-05 ; scaled +ODmso 8 0.000 0.000 A 0.0022707131 7.5144626e-07 +ODmso_ ODmso 0.000 0.000 A 0.00113536 3.75723e-07 ; scaled +CCl4 6 0.000 0.000 A 0.0026308693 7.5999462e-06 +CCl4_ CCl4 0.000 0.000 A 0.00131543 3.79997e-06 ; scaled +CLCl4 17 0.000 0.000 A 0.0076040144 1.2767758e-05 +CLCl4_ CLCl4 0.000 0.000 A 0.00380201 6.38388e-06 ; scaled +FTFE 9 0.000 0.000 A 0.0011778624 1e-06 +FTFE_ FTFE 0.000 0.000 A 0.000588931 5e-07 ; scaled +CTFE 6 0.000 0.000 A 0.0023406244 3.374569e-06 +CTFE_ CTFE 0.000 0.000 A 0.00117031 1.68728e-06 ; scaled +CHTFE 6 0.000 0.000 A 0.0071048041 2.5775929e-05 +CHTFE_ CHTFE 0.000 0.000 A 0.0035524 1.2888e-05 ; scaled +OTFE 8 0.000 0.000 A 0.0022619536 1.505529e-06 +OTFE_ OTFE 0.000 0.000 A 0.00113098 7.52764e-07 ; scaled +CUrea 6 0.000 0.000 A 0.0048868488 1.3589545e-05 +CUrea_ CUrea 0.000 0.000 A 0.00244342 6.79477e-06 ; scaled +OUrea 8 0.000 0.000 A 0.0023639044 1.5898688e-06 +OUrea_ OUrea 0.000 0.000 A 0.00118195 7.94934e-07 ; scaled +NUrea 7 0.000 0.000 A 0.0033527574 3.9509513e-06 +NUrea_ NUrea 0.000 0.000 A 0.00167638 1.97548e-06 ; scaled +SI 14 0.000 0.000 A 0.01473796 2.2193521e-05 +SI_ SI 0.000 0.000 A 0.00736898 1.10968e-05 ; scaled +MNH3 0 0.000 0.000 A 0.0 0.0 +MNH3_ MNH3 0.000 0.000 A 0 0 ; scaled +MW 0 0.000 0.000 D 0.0 0.0 +MW_ MW 0.000 0.000 D 0 0 ; scaled + +[ nonbond_params ] +; i j func c6 c12 +OM O 1 0.0022619536 8.611e-07 +OM_ O 1 0.00159944 6.0889e-07 ; scaled +OM O_ 1 0.00159944 6.0889e-07 ; scaled +OM_ O_ 1 0.00113098 4.3055e-07 ; scaled +OA O 1 0.0022619536 1.38651e-06 +OA_ O 1 0.00159944 9.80411e-07 ; scaled +OA O_ 1 0.00159944 9.80411e-07 ; scaled +OA_ O_ 1 0.00113098 6.93255e-07 ; scaled +OA OM 1 0.0022619536 2.258907e-06 +OA_ OM 1 0.00159944 1.59729e-06 ; scaled +OA OM_ 1 0.00159944 1.59729e-06 ; scaled +OA_ OM_ 1 0.00113098 1.12945e-06 ; scaled +OE O 1 0.0022619536 1.1e-06 +OE_ O 1 0.00159944 7.77817e-07 ; scaled +OE O_ 1 0.00159944 7.77817e-07 ; scaled +OE_ O_ 1 0.00113098 5.5e-07 ; scaled +OE OM 1 0.0022619536 9.4721e-07 +OE_ OM 1 0.00159944 6.69779e-07 ; scaled +OE OM_ 1 0.00159944 6.69779e-07 ; scaled +OE_ OM_ 1 0.00113098 4.73605e-07 ; scaled +OE OA 1 0.0022619536 1.505529e-06 +OE_ OA 1 0.00159944 1.06457e-06 ; scaled +OE OA_ 1 0.00159944 1.06457e-06 ; scaled +OE_ OA_ 1 0.00113098 7.52764e-07 ; scaled +OW O 1 0.0024331696 1.83399e-06 +OW_ O 1 0.00172051 1.29683e-06 ; scaled +OW O_ 1 0.00172051 1.29683e-06 ; scaled +OW_ O_ 1 0.00121658 9.16995e-07 ; scaled +OW OM 1 0.0024331696 2.987943e-06 +OW_ OM 1 0.00172051 2.11279e-06 ; scaled +OW OM_ 1 0.00172051 2.11279e-06 ; scaled +OW_ OM_ 1 0.00121658 1.49397e-06 ; scaled +OW OA 1 0.0024331696 1.991421e-06 +OW_ OA 1 0.00172051 1.40815e-06 ; scaled +OW OA_ 1 0.00172051 1.40815e-06 ; scaled +OW_ OA_ 1 0.00121658 9.95711e-07 ; scaled +OW OE 1 0.0024331696 1.991421e-06 +OW_ OE 1 0.00172051 1.40815e-06 ; scaled +OW OE_ 1 0.00172051 1.40815e-06 ; scaled +OW_ OE_ 1 0.00121658 9.95711e-07 ; scaled +N O 1 0.0023475616 2.19559e-06 +N_ O 1 0.00165998 1.55252e-06 ; scaled +N O_ 1 0.00165998 1.55252e-06 ; scaled +N_ O_ 1 0.00117378 1.09779e-06 ; scaled +N OM 1 0.0023475616 3.577063e-06 +N_ OM 1 0.00165998 2.52937e-06 ; scaled +N OM_ 1 0.00165998 2.52937e-06 ; scaled +N_ OM_ 1 0.00117378 1.78853e-06 ; scaled +N OA 1 0.0023475616 2.384061e-06 +N_ OA 1 0.00165998 1.68579e-06 ; scaled +N OA_ 1 0.00165998 1.68579e-06 ; scaled +N_ OA_ 1 0.00117378 1.19203e-06 ; scaled +N OE 1 0.0023475616 2.384061e-06 +N_ OE 1 0.00165998 1.68579e-06 ; scaled +N OE_ 1 0.00165998 1.68579e-06 ; scaled +N_ OE_ 1 0.00117378 1.19203e-06 ; scaled +N OW 1 0.0025252576 3.153489e-06 +N_ OW 1 0.00178563 2.22985e-06 ; scaled +N OW_ 1 0.00178563 2.22985e-06 ; scaled +N_ OW_ 1 0.00126263 1.57674e-06 ; scaled +NT O 1 0.0023475616 2.5425e-06 +NT_ O 1 0.00165998 1.79782e-06 ; scaled +NT O_ 1 0.00165998 1.79782e-06 ; scaled +NT_ O_ 1 0.00117378 1.27125e-06 ; scaled +NT OM 1 0.0023475616 4.14225e-06 +NT_ OM 1 0.00165998 2.92901e-06 ; scaled +NT OM_ 1 0.00165998 2.92901e-06 ; scaled +NT_ OM_ 1 0.00117378 2.07113e-06 ; scaled +NT OA 1 0.0023475616 2.76075e-06 +NT_ OA 1 0.00165998 1.95215e-06 ; scaled +NT OA_ 1 0.00165998 1.95215e-06 ; scaled +NT_ OA_ 1 0.00117378 1.38038e-06 ; scaled +NT OE 1 0.0023475616 2.76075e-06 +NT_ OE 1 0.00165998 1.95215e-06 ; scaled +NT OE_ 1 0.00165998 1.95215e-06 ; scaled +NT_ OE_ 1 0.00117378 1.38038e-06 ; scaled +NT OW 1 0.0025252576 3.65175e-06 +NT_ OW 1 0.00178563 2.58218e-06 ; scaled +NT OW_ 1 0.00178563 2.58218e-06 ; scaled +NT_ OW_ 1 0.00126263 1.82587e-06 ; scaled +NT N 1 0.0024364096 4.37175e-06 +NT_ N 1 0.0017228 3.09129e-06 ; scaled +NT N_ 1 0.0017228 3.09129e-06 ; scaled +NT_ N_ 1 0.0012182 2.18588e-06 ; scaled +NL O 1 0.0023475616 3.46684e-06 +NL_ O 1 0.00165998 2.45143e-06 ; scaled +NL O_ 1 0.00165998 2.45143e-06 ; scaled +NL_ O_ 1 0.00117378 1.73342e-06 ; scaled +NL OM 1 0.0023475616 9.412624e-06 +NL_ OM 1 0.00165998 6.65573e-06 ; scaled +NL OM_ 1 0.00165998 6.65573e-06 ; scaled +NL_ OM_ 1 0.00117378 4.70631e-06 ; scaled +NL OA 1 0.0023475616 3.764436e-06 +NL_ OA 1 0.00165998 2.66186e-06 ; scaled +NL OA_ 1 0.00165998 2.66186e-06 ; scaled +NL_ OA_ 1 0.00117378 1.88222e-06 ; scaled +NL OE 1 0.0023475616 3.764436e-06 +NL_ OE 1 0.00165998 2.66186e-06 ; scaled +NL OE_ 1 0.00165998 2.66186e-06 ; scaled +NL_ OE_ 1 0.00117378 1.88222e-06 ; scaled +NL OW 1 0.0025252576 4.979364e-06 +NL_ OW 1 0.00178563 3.52094e-06 ; scaled +NL OW_ 1 0.00178563 3.52094e-06 ; scaled +NL_ OW_ 1 0.00126263 2.48968e-06 ; scaled +NL N 1 0.0024364096 2.319529e-06 +NL_ N 1 0.0017228 1.64015e-06 ; scaled +NL N_ 1 0.0017228 1.64015e-06 ; scaled +NL_ N_ 1 0.0012182 1.15976e-06 ; scaled +NL NT 1 0.0024364096 6.903e-06 +NL_ NT 1 0.0017228 4.88116e-06 ; scaled +NL NT_ 1 0.0017228 4.88116e-06 ; scaled +NL_ NT_ 1 0.0012182 3.4515e-06 ; scaled +NR O 1 0.0023475616 2.08033e-06 +NR_ O 1 0.00165998 1.47102e-06 ; scaled +NR O_ 1 0.00165998 1.47102e-06 ; scaled +NR_ O_ 1 0.00117378 1.04017e-06 ; scaled +NR OM 1 0.0023475616 3.389281e-06 +NR_ OM 1 0.00165998 2.39658e-06 ; scaled +NR OM_ 1 0.00165998 2.39658e-06 ; scaled +NR_ OM_ 1 0.00117378 1.69464e-06 ; scaled +NR OA 1 0.0023475616 2.258907e-06 +NR_ OA 1 0.00165998 1.59729e-06 ; scaled +NR OA_ 1 0.00165998 1.59729e-06 ; scaled +NR_ OA_ 1 0.00117378 1.12945e-06 ; scaled +NR OE 1 0.0023475616 2.258907e-06 +NR_ OE 1 0.00165998 1.59729e-06 ; scaled +NR OE_ 1 0.00165998 1.59729e-06 ; scaled +NR_ OE_ 1 0.00117378 1.12945e-06 ; scaled +NR OW 1 0.0025252576 2.987943e-06 +NR_ OW 1 0.00178563 2.11279e-06 ; scaled +NR OW_ 1 0.00178563 2.11279e-06 ; scaled +NR_ OW_ 1 0.00126263 1.49397e-06 ; scaled +NR N 1 0.0024364096 3.577063e-06 +NR_ N 1 0.0017228 2.52937e-06 ; scaled +NR N_ 1 0.0017228 2.52937e-06 ; scaled +NR_ N_ 1 0.0012182 1.78853e-06 ; scaled +NR NT 1 0.0024364096 4.14225e-06 +NR_ NT 1 0.0017228 2.92901e-06 ; scaled +NR NT_ 1 0.0017228 2.92901e-06 ; scaled +NR_ NT_ 1 0.0012182 2.07113e-06 ; scaled +NR NL 1 0.0024364096 5.648188e-06 +NR_ NL 1 0.0017228 3.99387e-06 ; scaled +NR NL_ 1 0.0017228 3.99387e-06 ; scaled +NR_ NL_ 1 0.0012182 2.82409e-06 ; scaled +NZ O 1 0.0023475616 2.42724e-06 +NZ_ O 1 0.00165998 1.71632e-06 ; scaled +NZ O_ 1 0.00165998 1.71632e-06 ; scaled +NZ_ O_ 1 0.00117378 1.21362e-06 ; scaled +NZ OM 1 0.0023475616 6.590064e-06 +NZ_ OM 1 0.00165998 4.65988e-06 ; scaled +NZ OM_ 1 0.00165998 4.65988e-06 ; scaled +NZ_ OM_ 1 0.00117378 3.29503e-06 ; scaled +NZ OA 1 0.0023475616 2.635596e-06 +NZ_ OA 1 0.00165998 1.86365e-06 ; scaled +NZ OA_ 1 0.00165998 1.86365e-06 ; scaled +NZ_ OA_ 1 0.00117378 1.3178e-06 ; scaled +NZ OE 1 0.0023475616 2.635596e-06 +NZ_ OE 1 0.00165998 1.86365e-06 ; scaled +NZ OE_ 1 0.00165998 1.86365e-06 ; scaled +NZ_ OE_ 1 0.00117378 1.3178e-06 ; scaled +NZ OW 1 0.0025252576 3.486204e-06 +NZ_ OW 1 0.00178563 2.46512e-06 ; scaled +NZ OW_ 1 0.00178563 2.46512e-06 ; scaled +NZ_ OW_ 1 0.00126263 1.7431e-06 ; scaled +NZ N 1 0.0024364096 2.319529e-06 +NZ_ N 1 0.0017228 1.64015e-06 ; scaled +NZ N_ 1 0.0017228 1.64015e-06 ; scaled +NZ_ N_ 1 0.0012182 1.15976e-06 ; scaled +NZ NT 1 0.0024364096 4.833e-06 +NZ_ NT 1 0.0017228 3.41745e-06 ; scaled +NZ NT_ 1 0.0017228 3.41745e-06 ; scaled +NZ_ NT_ 1 0.0012182 2.4165e-06 ; scaled +NZ NL 1 0.0024364096 2.319529e-06 +NZ_ NL 1 0.0017228 1.64015e-06 ; scaled +NZ NL_ 1 0.0017228 1.64015e-06 ; scaled +NZ_ NL_ 1 0.0012182 1.15976e-06 ; scaled +NZ NR 1 0.0024364096 3.954468e-06 +NZ_ NR 1 0.0017228 2.79623e-06 ; scaled +NZ NR_ 1 0.0017228 2.79623e-06 ; scaled +NZ_ NR_ 1 0.0012182 1.97723e-06 ; scaled +NE O 1 0.0023475616 2.24192e-06 +NE_ O 1 0.00165998 1.58528e-06 ; scaled +NE O_ 1 0.00165998 1.58528e-06 ; scaled +NE_ O_ 1 0.00117378 1.12096e-06 ; scaled +NE OM 1 0.0023475616 6.086912e-06 +NE_ OM 1 0.00165998 4.3041e-06 ; scaled +NE OM_ 1 0.00165998 4.3041e-06 ; scaled +NE_ OM_ 1 0.00117378 3.04346e-06 ; scaled +NE OA 1 0.0023475616 2.434368e-06 +NE_ OA 1 0.00165998 1.72136e-06 ; scaled +NE OA_ 1 0.00165998 1.72136e-06 ; scaled +NE_ OA_ 1 0.00117378 1.21718e-06 ; scaled +NE OE 1 0.0023475616 2.434368e-06 +NE_ OE 1 0.00165998 1.72136e-06 ; scaled +NE OE_ 1 0.00165998 1.72136e-06 ; scaled +NE_ OE_ 1 0.00117378 1.21718e-06 ; scaled +NE OW 1 0.0025252576 3.220032e-06 +NE_ OW 1 0.00178563 2.27691e-06 ; scaled +NE OW_ 1 0.00178563 2.27691e-06 ; scaled +NE_ OW_ 1 0.00126263 1.61002e-06 ; scaled +NE N 1 0.0024364096 2.319529e-06 +NE_ N 1 0.0017228 1.64015e-06 ; scaled +NE N_ 1 0.0017228 1.64015e-06 ; scaled +NE_ N_ 1 0.0012182 1.15976e-06 ; scaled +NE NT 1 0.0024364096 4.464e-06 +NE_ NT 1 0.0017228 3.15652e-06 ; scaled +NE NT_ 1 0.0017228 3.15652e-06 ; scaled +NE_ NT_ 1 0.0012182 2.232e-06 ; scaled +NE NL 1 0.0024364096 2.319529e-06 +NE_ NL 1 0.0017228 1.64015e-06 ; scaled +NE NL_ 1 0.0017228 1.64015e-06 ; scaled +NE_ NL_ 1 0.0012182 1.15976e-06 ; scaled +NE NR 1 0.0024364096 3.652544e-06 +NE_ NR 1 0.0017228 2.58274e-06 ; scaled +NE NR_ 1 0.0017228 2.58274e-06 ; scaled +NE_ NR_ 1 0.0012182 1.82627e-06 ; scaled +NE NZ 1 0.0024364096 2.319529e-06 +NE_ NZ 1 0.0017228 1.64015e-06 ; scaled +NE NZ_ 1 0.0017228 1.64015e-06 ; scaled +NE_ NZ_ 1 0.0012182 1.15976e-06 ; scaled +C O 1 0.0023009528 2.222e-06 +C_ O 1 0.00162702 1.57119e-06 ; scaled +C O_ 1 0.00162702 1.57119e-06 ; scaled +C_ O_ 1 0.00115048 1.111e-06 ; scaled +C OM 1 0.0023009528 1.9133642e-06 +C_ OM 1 0.00162702 1.35295e-06 ; scaled +C OM_ 1 0.00162702 1.35295e-06 ; scaled +C_ OM_ 1 0.00115048 9.56682e-07 ; scaled +C OA 1 0.0023009528 2.4442e-06 +C_ OA 1 0.00162702 1.72831e-06 ; scaled +C OA_ 1 0.00162702 1.72831e-06 ; scaled +C_ OA_ 1 0.00115048 1.2221e-06 ; scaled +C OE 1 0.0023009528 2.4442e-06 +C_ OE 1 0.00162702 1.72831e-06 ; scaled +C OE_ 1 0.00162702 1.72831e-06 ; scaled +C_ OE_ 1 0.00115048 1.2221e-06 ; scaled +C OW 1 0.0024751208 3.606306e-06 +C_ OW 1 0.00175017 2.55004e-06 ; scaled +C OW_ 1 0.00175017 2.55004e-06 ; scaled +C_ OW_ 1 0.00123756 1.80315e-06 ; scaled +C N 1 0.0023880368 3.384106e-06 +C_ N 1 0.0016886 2.39292e-06 ; scaled +C N_ 1 0.0016886 2.39292e-06 ; scaled +C_ N_ 1 0.00119402 1.69205e-06 ; scaled +C NT 1 0.0023880368 3.384106e-06 +C_ NT 1 0.0016886 2.39292e-06 ; scaled +C NT_ 1 0.0016886 2.39292e-06 ; scaled +C_ NT_ 1 0.00119402 1.69205e-06 ; scaled +C NL 1 0.0023880368 3.384106e-06 +C_ NL 1 0.0016886 2.39292e-06 ; scaled +C NL_ 1 0.0016886 2.39292e-06 ; scaled +C_ NL_ 1 0.00119402 1.69205e-06 ; scaled +C NR 1 0.0023880368 3.384106e-06 +C_ NR 1 0.0016886 2.39292e-06 ; scaled +C NR_ 1 0.0016886 2.39292e-06 ; scaled +C_ NR_ 1 0.00119402 1.69205e-06 ; scaled +C NZ 1 0.0023880368 3.384106e-06 +C_ NZ 1 0.0016886 2.39292e-06 ; scaled +C NZ_ 1 0.0016886 2.39292e-06 ; scaled +C_ NZ_ 1 0.00119402 1.69205e-06 ; scaled +C NE 1 0.0023880368 3.384106e-06 +C_ NE 1 0.0016886 2.39292e-06 ; scaled +C NE_ 1 0.0016886 2.39292e-06 ; scaled +C_ NE_ 1 0.00119402 1.69205e-06 ; scaled +CH0 O 1 0.0023285376 1.433e-05 +CH0_ O 1 0.00164652 1.01328e-05 ; scaled +CH0 O_ 1 0.00164652 1.01328e-05 ; scaled +CH0_ O_ 1 0.00116427 7.165e-06 ; scaled +CH0 OM 1 0.0023285376 1.2339563e-05 +CH0_ OM 1 0.00164652 8.72539e-06 ; scaled +CH0 OM_ 1 0.00164652 8.72539e-06 ; scaled +CH0_ OM_ 1 0.00116427 6.16978e-06 ; scaled +CH0 OA 1 0.0023285376 1.5763e-05 +CH0_ OA 1 0.00164652 1.11461e-05 ; scaled +CH0 OA_ 1 0.00164652 1.11461e-05 ; scaled +CH0_ OA_ 1 0.00116427 7.8815e-06 ; scaled +CH0 OE 1 0.0023285376 1.5763e-05 +CH0_ OE 1 0.00164652 1.11461e-05 ; scaled +CH0 OE_ 1 0.00164652 1.11461e-05 ; scaled +CH0_ OE_ 1 0.00116427 7.8815e-06 ; scaled +CH0 OW 1 0.0025047936 2.325759e-05 +CH0_ OW 1 0.00177116 1.64456e-05 ; scaled +CH0 OW_ 1 0.00177116 1.64456e-05 ; scaled +CH0_ OW_ 1 0.0012524 1.16288e-05 ; scaled +CH0 N 1 0.0024166656 2.182459e-05 +CH0_ N 1 0.00170884 1.54323e-05 ; scaled +CH0 N_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ N_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NT 1 0.0024166656 2.182459e-05 +CH0_ NT 1 0.00170884 1.54323e-05 ; scaled +CH0 NT_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NT_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NL 1 0.0024166656 2.182459e-05 +CH0_ NL 1 0.00170884 1.54323e-05 ; scaled +CH0 NL_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NL_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NR 1 0.0024166656 2.182459e-05 +CH0_ NR 1 0.00170884 1.54323e-05 ; scaled +CH0 NR_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NR_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NZ 1 0.0024166656 2.182459e-05 +CH0_ NZ 1 0.00170884 1.54323e-05 ; scaled +CH0 NZ_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NZ_ 1 0.00120833 1.09123e-05 ; scaled +CH0 NE 1 0.0024166656 2.182459e-05 +CH0_ NE 1 0.00170884 1.54323e-05 ; scaled +CH0 NE_ 1 0.00170884 1.54323e-05 ; scaled +CH0_ NE_ 1 0.00120833 1.09123e-05 ; scaled +CH0 C 1 0.0023686848 3.184126e-05 +CH0_ C 1 0.00167491 2.25152e-05 ; scaled +CH0 C_ 1 0.00167491 2.25152e-05 ; scaled +CH0_ C_ 1 0.00118434 1.59206e-05 ; scaled +CH1 O 1 0.003704924 9.85e-06 +CH1_ O 1 0.00261978 6.965e-06 ; scaled +CH1 O_ 1 0.00261978 6.965e-06 ; scaled +CH1_ O_ 1 0.00185246 4.925e-06 ; scaled +CH1 OM 1 0.003704924 8.481835e-06 +CH1_ OM 1 0.00261978 5.99756e-06 ; scaled +CH1 OM_ 1 0.00261978 5.99756e-06 ; scaled +CH1_ OM_ 1 0.00185246 4.24092e-06 ; scaled +CH1 OA 1 0.003704924 1.0835e-05 +CH1_ OA 1 0.00261978 7.6615e-06 ; scaled +CH1 OA_ 1 0.00261978 7.6615e-06 ; scaled +CH1_ OA_ 1 0.00185246 5.4175e-06 ; scaled +CH1 OE 1 0.003704924 1.0835e-05 +CH1_ OE 1 0.00261978 7.6615e-06 ; scaled +CH1 OE_ 1 0.00261978 7.6615e-06 ; scaled +CH1_ OE_ 1 0.00185246 5.4175e-06 ; scaled +CH1 OW 1 0.003985364 1.598655e-05 +CH1_ OW 1 0.00281808 1.13042e-05 ; scaled +CH1 OW_ 1 0.00281808 1.13042e-05 ; scaled +CH1_ OW_ 1 0.00199268 7.99328e-06 ; scaled +CH1 N 1 0.003845144 1.500155e-05 +CH1_ N 1 0.00271893 1.06077e-05 ; scaled +CH1 N_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ N_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NT 1 0.003845144 1.500155e-05 +CH1_ NT 1 0.00271893 1.06077e-05 ; scaled +CH1 NT_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NT_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NL 1 0.003845144 1.500155e-05 +CH1_ NL 1 0.00271893 1.06077e-05 ; scaled +CH1 NL_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NL_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NR 1 0.003845144 1.500155e-05 +CH1_ NR 1 0.00271893 1.06077e-05 ; scaled +CH1 NR_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NR_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NZ 1 0.003845144 1.500155e-05 +CH1_ NZ 1 0.00271893 1.06077e-05 ; scaled +CH1 NZ_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NZ_ 1 0.00192257 7.50078e-06 ; scaled +CH1 NE 1 0.003845144 1.500155e-05 +CH1_ NE 1 0.00271893 1.06077e-05 ; scaled +CH1 NE_ 1 0.00271893 1.06077e-05 ; scaled +CH1_ NE_ 1 0.00192257 7.50078e-06 ; scaled +CH1 C 1 0.003768802 2.18867e-05 +CH1_ C 1 0.00266495 1.54762e-05 ; scaled +CH1 C_ 1 0.00266495 1.54762e-05 ; scaled +CH1_ C_ 1 0.0018844 1.09433e-05 ; scaled +CH1 CH0 1 0.003813984 0.0001411505 +CH1_ CH0 1 0.00269689 9.98085e-05 ; scaled +CH1 CH0_ 1 0.00269689 9.98085e-05 ; scaled +CH1_ CH0_ 1 0.00190699 7.05752e-05 ; scaled +CH2 O 1 0.0041101352 5.828e-06 +CH2_ O 1 0.0029063 4.12102e-06 ; scaled +CH2 O_ 1 0.0029063 4.12102e-06 ; scaled +CH2_ O_ 1 0.00205507 2.914e-06 ; scaled +CH2 OM 1 0.0041101352 5.0184908e-06 +CH2_ OM 1 0.0029063 3.54861e-06 ; scaled +CH2 OM_ 1 0.0029063 3.54861e-06 ; scaled +CH2_ OM_ 1 0.00205507 2.50925e-06 ; scaled +CH2 OA 1 0.0041101352 6.4108e-06 +CH2_ OA 1 0.0029063 4.53312e-06 ; scaled +CH2 OA_ 1 0.0029063 4.53312e-06 ; scaled +CH2_ OA_ 1 0.00205507 3.2054e-06 ; scaled +CH2 OE 1 0.0041101352 6.4108e-06 +CH2_ OE 1 0.0029063 4.53312e-06 ; scaled +CH2 OE_ 1 0.0029063 4.53312e-06 ; scaled +CH2_ OE_ 1 0.00205507 3.2054e-06 ; scaled +CH2 OW 1 0.0044212472 9.458844e-06 +CH2_ OW 1 0.00312629 6.68841e-06 ; scaled +CH2 OW_ 1 0.00312629 6.68841e-06 ; scaled +CH2_ OW_ 1 0.00221062 4.72942e-06 ; scaled +CH2 N 1 0.0042656912 8.876044e-06 +CH2_ N 1 0.0030163 6.27631e-06 ; scaled +CH2 N_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ N_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NT 1 0.0042656912 8.876044e-06 +CH2_ NT 1 0.0030163 6.27631e-06 ; scaled +CH2 NT_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NT_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NL 1 0.0042656912 8.876044e-06 +CH2_ NL 1 0.0030163 6.27631e-06 ; scaled +CH2 NL_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NL_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NR 1 0.0042656912 8.876044e-06 +CH2_ NR 1 0.0030163 6.27631e-06 ; scaled +CH2 NR_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NR_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NZ 1 0.0042656912 8.876044e-06 +CH2_ NZ 1 0.0030163 6.27631e-06 ; scaled +CH2 NZ_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NZ_ 1 0.00213285 4.43802e-06 ; scaled +CH2 NE 1 0.0042656912 8.876044e-06 +CH2_ NE 1 0.0030163 6.27631e-06 ; scaled +CH2 NE_ 1 0.0030163 6.27631e-06 ; scaled +CH2_ NE_ 1 0.00213285 4.43802e-06 ; scaled +CH2 C 1 0.0041809996 1.2949816e-05 +CH2_ C 1 0.00295641 9.1569e-06 ; scaled +CH2 C_ 1 0.00295641 9.1569e-06 ; scaled +CH2_ C_ 1 0.0020905 6.47491e-06 ; scaled +CH2 CH0 1 0.0042311232 8.351524e-05 +CH2_ CH0 1 0.00299186 5.90542e-05 ; scaled +CH2 CH0_ 1 0.00299186 5.90542e-05 ; scaled +CH2_ CH0_ 1 0.00211556 4.17576e-05 ; scaled +CH2 CH1 1 0.006732118 5.74058e-05 +CH2_ CH1 1 0.00476033 4.0592e-05 ; scaled +CH2 CH1_ 1 0.00476033 4.0592e-05 ; scaled +CH2_ CH1_ 1 0.00336606 2.87029e-05 ; scaled +CH3 O 1 0.004663258 5.162e-06 +CH3_ O 1 0.00329742 3.65009e-06 ; scaled +CH3 O_ 1 0.00329742 3.65009e-06 ; scaled +CH3_ O_ 1 0.00233163 2.581e-06 ; scaled +CH3 OM 1 0.004663258 4.4449982e-06 +CH3_ OM 1 0.00329742 3.14309e-06 ; scaled +CH3 OM_ 1 0.00329742 3.14309e-06 ; scaled +CH3_ OM_ 1 0.00233163 2.2225e-06 ; scaled +CH3 OA 1 0.004663258 5.6782e-06 +CH3_ OA 1 0.00329742 4.01509e-06 ; scaled +CH3 OA_ 1 0.00329742 4.01509e-06 ; scaled +CH3_ OA_ 1 0.00233163 2.8391e-06 ; scaled +CH3 OE 1 0.004663258 5.6782e-06 +CH3_ OE 1 0.00329742 4.01509e-06 ; scaled +CH3 OE_ 1 0.00329742 4.01509e-06 ; scaled +CH3_ OE_ 1 0.00233163 2.8391e-06 ; scaled +CH3 OW 1 0.005016238 8.377926e-06 +CH3_ OW 1 0.00354702 5.92409e-06 ; scaled +CH3 OW_ 1 0.00354702 5.92409e-06 ; scaled +CH3_ OW_ 1 0.00250812 4.18896e-06 ; scaled +CH3 N 1 0.004839748 7.861726e-06 +CH3_ N 1 0.00342222 5.55908e-06 ; scaled +CH3 N_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ N_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NT 1 0.004839748 7.861726e-06 +CH3_ NT 1 0.00342222 5.55908e-06 ; scaled +CH3 NT_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NT_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NL 1 0.004839748 7.861726e-06 +CH3_ NL 1 0.00342222 5.55908e-06 ; scaled +CH3 NL_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NL_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NR 1 0.004839748 7.861726e-06 +CH3_ NR 1 0.00342222 5.55908e-06 ; scaled +CH3 NR_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NR_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NZ 1 0.004839748 7.861726e-06 +CH3_ NZ 1 0.00342222 5.55908e-06 ; scaled +CH3 NZ_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NZ_ 1 0.00241987 3.93086e-06 ; scaled +CH3 NE 1 0.004839748 7.861726e-06 +CH3_ NE 1 0.00342222 5.55908e-06 ; scaled +CH3 NE_ 1 0.00342222 5.55908e-06 ; scaled +CH3_ NE_ 1 0.00241987 3.93086e-06 ; scaled +CH3 C 1 0.004743659 1.1469964e-05 +CH3_ C 1 0.00335427 8.11049e-06 ; scaled +CH3 C_ 1 0.00335427 8.11049e-06 ; scaled +CH3_ C_ 1 0.00237183 5.73498e-06 ; scaled +CH3 CH0 1 0.004800528 7.397146e-05 +CH3_ CH0 1 0.00339449 5.23057e-05 ; scaled +CH3 CH0_ 1 0.00339449 5.23057e-05 ; scaled +CH3_ CH0_ 1 0.00240026 3.69857e-05 ; scaled +CH3 CH1 1 0.007638095 5.08457e-05 +CH3_ CH1 1 0.00540095 3.59533e-05 ; scaled +CH3 CH1_ 1 0.00540095 3.59533e-05 ; scaled +CH3_ CH1_ 1 0.00381905 2.54229e-05 ; scaled +CH3 CH2 1 0.008473481 3.0084136e-05 +CH3_ CH2 1 0.00599166 2.12727e-05 ; scaled +CH3 CH2_ 1 0.00599166 2.12727e-05 ; scaled +CH3_ CH2_ 1 0.00423674 1.50421e-05 ; scaled +CH4 O 1 0.005459888 5.862e-06 +CH4_ O 1 0.00386072 4.14506e-06 ; scaled +CH4 O_ 1 0.00386072 4.14506e-06 ; scaled +CH4_ O_ 1 0.00272994 2.931e-06 ; scaled +CH4 OM 1 0.005459888 5.0477682e-06 +CH4_ OM 1 0.00386072 3.56931e-06 ; scaled +CH4 OM_ 1 0.00386072 3.56931e-06 ; scaled +CH4_ OM_ 1 0.00272994 2.52388e-06 ; scaled +CH4 OA 1 0.005459888 6.4482e-06 +CH4_ OA 1 0.00386072 4.55957e-06 ; scaled +CH4 OA_ 1 0.00386072 4.55957e-06 ; scaled +CH4_ OA_ 1 0.00272994 3.2241e-06 ; scaled +CH4 OE 1 0.005459888 6.4482e-06 +CH4_ OE 1 0.00386072 4.55957e-06 ; scaled +CH4 OE_ 1 0.00386072 4.55957e-06 ; scaled +CH4_ OE_ 1 0.00272994 3.2241e-06 ; scaled +CH4 OW 1 0.005873168 9.514026e-06 +CH4_ OW 1 0.00415296 6.72743e-06 ; scaled +CH4 OW_ 1 0.00415296 6.72743e-06 ; scaled +CH4_ OW_ 1 0.00293658 4.75701e-06 ; scaled +CH4 N 1 0.005666528 8.927826e-06 +CH4_ N 1 0.00400684 6.31293e-06 ; scaled +CH4 N_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ N_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NT 1 0.005666528 8.927826e-06 +CH4_ NT 1 0.00400684 6.31293e-06 ; scaled +CH4 NT_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NT_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NL 1 0.005666528 8.927826e-06 +CH4_ NL 1 0.00400684 6.31293e-06 ; scaled +CH4 NL_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NL_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NR 1 0.005666528 8.927826e-06 +CH4_ NR 1 0.00400684 6.31293e-06 ; scaled +CH4 NR_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NR_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NZ 1 0.005666528 8.927826e-06 +CH4_ NZ 1 0.00400684 6.31293e-06 ; scaled +CH4 NZ_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NZ_ 1 0.00283326 4.46391e-06 ; scaled +CH4 NE 1 0.005666528 8.927826e-06 +CH4_ NE 1 0.00400684 6.31293e-06 ; scaled +CH4 NE_ 1 0.00400684 6.31293e-06 ; scaled +CH4_ NE_ 1 0.00283326 4.46391e-06 ; scaled +CH4 C 1 0.005554024 1.3025364e-05 +CH4_ C 1 0.00392729 9.21032e-06 ; scaled +CH4 C_ 1 0.00392729 9.21032e-06 ; scaled +CH4_ C_ 1 0.00277701 6.51268e-06 ; scaled +CH4 CH0 1 0.005620608 8.400246e-05 +CH4_ CH0 1 0.00397437 5.93987e-05 ; scaled +CH4 CH0_ 1 0.00397437 5.93987e-05 ; scaled +CH4_ CH0_ 1 0.0028103 4.20012e-05 ; scaled +CH4 CH1 1 0.00894292 5.77407e-05 +CH4_ CH1 1 0.0063236 4.08288e-05 ; scaled +CH4 CH1_ 1 0.0063236 4.08288e-05 ; scaled +CH4_ CH1_ 1 0.00447146 2.88704e-05 ; scaled +CH4 CH2 1 0.009921016 3.4163736e-05 +CH4_ CH2 1 0.00701522 2.41574e-05 ; scaled +CH4 CH2_ 1 0.00701522 2.41574e-05 ; scaled +CH4_ CH2_ 1 0.00496051 1.70819e-05 ; scaled +CH4 CH3 1 0.01125614 3.0259644e-05 +CH4_ CH3 1 0.00795929 2.13968e-05 ; scaled +CH4 CH3_ 1 0.00795929 2.13968e-05 ; scaled +CH4_ CH3_ 1 0.00562807 1.51298e-05 ; scaled +CH2r O 1 0.0040730384 5.297e-06 +CH2r_ O 1 0.00288007 3.74554e-06 ; scaled +CH2r O_ 1 0.00288007 3.74554e-06 ; scaled +CH2r_ O_ 1 0.00203652 2.6485e-06 ; scaled +CH2r OM 1 0.0040730384 4.5612467e-06 +CH2r_ OM 1 0.00288007 3.22529e-06 ; scaled +CH2r OM_ 1 0.00288007 3.22529e-06 ; scaled +CH2r_ OM_ 1 0.00203652 2.28062e-06 ; scaled +CH2r OA 1 0.0040730384 5.8267e-06 +CH2r_ OA 1 0.00288007 4.1201e-06 ; scaled +CH2r OA_ 1 0.00288007 4.1201e-06 ; scaled +CH2r_ OA_ 1 0.00203652 2.91335e-06 ; scaled +CH2r OE 1 0.0040730384 5.8267e-06 +CH2r_ OE 1 0.00288007 4.1201e-06 ; scaled +CH2r OE_ 1 0.00288007 4.1201e-06 ; scaled +CH2r_ OE_ 1 0.00203652 2.91335e-06 ; scaled +CH2r OW 1 0.0043813424 8.597031e-06 +CH2r_ OW 1 0.00309808 6.07902e-06 ; scaled +CH2r OW_ 1 0.00309808 6.07902e-06 ; scaled +CH2r_ OW_ 1 0.00219067 4.29852e-06 ; scaled +CH2r N 1 0.0042271904 8.067331e-06 +CH2r_ N 1 0.00298907 5.70446e-06 ; scaled +CH2r N_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ N_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NT 1 0.0042271904 8.067331e-06 +CH2r_ NT 1 0.00298907 5.70446e-06 ; scaled +CH2r NT_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NT_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NL 1 0.0042271904 8.067331e-06 +CH2r_ NL 1 0.00298907 5.70446e-06 ; scaled +CH2r NL_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NL_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NR 1 0.0042271904 8.067331e-06 +CH2r_ NR 1 0.00298907 5.70446e-06 ; scaled +CH2r NR_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NR_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NZ 1 0.0042271904 8.067331e-06 +CH2r_ NZ 1 0.00298907 5.70446e-06 ; scaled +CH2r NZ_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NZ_ 1 0.0021136 4.03367e-06 ; scaled +CH2r NE 1 0.0042271904 8.067331e-06 +CH2r_ NE 1 0.00298907 5.70446e-06 ; scaled +CH2r NE_ 1 0.00298907 5.70446e-06 ; scaled +CH2r_ NE_ 1 0.0021136 4.03367e-06 ; scaled +CH2r C 1 0.0041432632 1.1769934e-05 +CH2r_ C 1 0.00292973 8.3226e-06 ; scaled +CH2r C_ 1 0.00292973 8.3226e-06 ; scaled +CH2r_ C_ 1 0.00207163 5.88497e-06 ; scaled +CH2r CH0 1 0.0041929344 7.590601e-05 +CH2r_ CH0 1 0.00296485 5.36737e-05 ; scaled +CH2r CH0_ 1 0.00296485 5.36737e-05 ; scaled +CH2r_ CH0_ 1 0.00209647 3.7953e-05 ; scaled +CH2r CH1 1 0.006671356 5.217545e-05 +CH2r_ CH1 1 0.00471736 3.68936e-05 ; scaled +CH2r CH1_ 1 0.00471736 3.68936e-05 ; scaled +CH2r_ CH1_ 1 0.00333568 2.60877e-05 ; scaled +CH2r CH2 1 0.0074010088 3.0870916e-05 +CH2r_ CH2 1 0.0052333 2.1829e-05 ; scaled +CH2r CH2_ 1 0.0052333 2.1829e-05 ; scaled +CH2r_ CH2_ 1 0.0037005 1.54355e-05 ; scaled +CH2r CH3 1 0.008397002 2.7343114e-05 +CH2r_ CH3 1 0.00593758 1.93345e-05 ; scaled +CH2r CH3_ 1 0.00593758 1.93345e-05 ; scaled +CH2r_ CH3_ 1 0.0041985 1.36716e-05 ; scaled +CH2r CH4 1 0.009831472 3.1051014e-05 +CH2r_ CH4 1 0.0069519 2.19564e-05 ; scaled +CH2r CH4_ 1 0.0069519 2.19564e-05 ; scaled +CH2r_ CH4_ 1 0.00491574 1.55255e-05 ; scaled +CR1 O 1 0.00353133 3.888e-06 +CR1_ O 1 0.00249703 2.74923e-06 ; scaled +CR1 O_ 1 0.00249703 2.74923e-06 ; scaled +CR1_ O_ 1 0.00176567 1.944e-06 ; scaled +CR1 OM 1 0.00353133 3.3479568e-06 +CR1_ OM 1 0.00249703 2.36736e-06 ; scaled +CR1 OM_ 1 0.00249703 2.36736e-06 ; scaled +CR1_ OM_ 1 0.00176567 1.67398e-06 ; scaled +CR1 OA 1 0.00353133 4.2768e-06 +CR1_ OA 1 0.00249703 3.02415e-06 ; scaled +CR1 OA_ 1 0.00249703 3.02415e-06 ; scaled +CR1_ OA_ 1 0.00176567 2.1384e-06 ; scaled +CR1 OE 1 0.00353133 4.2768e-06 +CR1_ OE 1 0.00249703 3.02415e-06 ; scaled +CR1 OE_ 1 0.00249703 3.02415e-06 ; scaled +CR1_ OE_ 1 0.00176567 2.1384e-06 ; scaled +CR1 OW 1 0.00379863 6.310224e-06 +CR1_ OW 1 0.00268604 4.462e-06 ; scaled +CR1 OW_ 1 0.00268604 4.462e-06 ; scaled +CR1_ OW_ 1 0.00189931 3.15511e-06 ; scaled +CR1 N 1 0.00366498 5.921424e-06 +CR1_ N 1 0.00259153 4.18708e-06 ; scaled +CR1 N_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ N_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NT 1 0.00366498 5.921424e-06 +CR1_ NT 1 0.00259153 4.18708e-06 ; scaled +CR1 NT_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NT_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NL 1 0.00366498 5.921424e-06 +CR1_ NL 1 0.00259153 4.18708e-06 ; scaled +CR1 NL_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NL_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NR 1 0.00366498 5.921424e-06 +CR1_ NR 1 0.00259153 4.18708e-06 ; scaled +CR1 NR_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NR_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NZ 1 0.00366498 5.921424e-06 +CR1_ NZ 1 0.00259153 4.18708e-06 ; scaled +CR1 NZ_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NZ_ 1 0.00183249 2.96071e-06 ; scaled +CR1 NE 1 0.00366498 5.921424e-06 +CR1_ NE 1 0.00259153 4.18708e-06 ; scaled +CR1 NE_ 1 0.00259153 4.18708e-06 ; scaled +CR1_ NE_ 1 0.00183249 2.96071e-06 ; scaled +CR1 C 1 0.003592215 8.639136e-06 +CR1_ C 1 0.00254008 6.10879e-06 ; scaled +CR1 C_ 1 0.00254008 6.10879e-06 ; scaled +CR1_ C_ 1 0.00179611 4.31957e-06 ; scaled +CR1 CH0 1 0.00363528 5.571504e-05 +CR1_ CH0 1 0.00257053 3.93965e-05 ; scaled +CR1 CH0_ 1 0.00257053 3.93965e-05 ; scaled +CR1_ CH0_ 1 0.00181764 2.78575e-05 ; scaled +CR1 CH1 1 0.005784075 3.82968e-05 +CR1_ CH1 1 0.00408996 2.70799e-05 ; scaled +CR1 CH1_ 1 0.00408996 2.70799e-05 ; scaled +CR1_ CH1_ 1 0.00289204 1.91484e-05 ; scaled +CR1 CH2 1 0.006416685 2.2659264e-05 +CR1_ CH2 1 0.00453728 1.60225e-05 ; scaled +CR1 CH2_ 1 0.00453728 1.60225e-05 ; scaled +CR1_ CH2_ 1 0.00320834 1.13296e-05 ; scaled +CR1 CH3 1 0.0072802125 2.0069856e-05 +CR1_ CH3 1 0.00514789 1.41915e-05 ; scaled +CR1 CH3_ 1 0.00514789 1.41915e-05 ; scaled +CR1_ CH3_ 1 0.00364011 1.00349e-05 ; scaled +CR1 CH4 1 0.0085239 2.2791456e-05 +CR1_ CH4 1 0.00602731 1.6116e-05 ; scaled +CR1 CH4_ 1 0.00602731 1.6116e-05 ; scaled +CR1_ CH4_ 1 0.00426195 1.13957e-05 ; scaled +CR1 CH2r 1 0.00635877 2.0594736e-05 +CR1_ CH2r 1 0.00449633 1.45627e-05 ; scaled +CR1 CH2r_ 1 0.00449633 1.45627e-05 ; scaled +CR1_ CH2r_ 1 0.00317938 1.02974e-05 ; scaled +HC O 1 0.000437552 1.23e-07 +HC_ O 1 0.000309396 8.69741e-08 ; scaled +HC O_ 1 0.000309396 8.69741e-08 ; scaled +HC_ O_ 1 0.000218776 6.15e-08 ; scaled +HC OM 1 0.000437552 1.059153e-07 +HC_ OM 1 0.000309396 7.48934e-08 ; scaled +HC OM_ 1 0.000309396 7.48934e-08 ; scaled +HC_ OM_ 1 0.000218776 5.29576e-08 ; scaled +HC OA 1 0.000437552 1.353e-07 +HC_ OA 1 0.000309396 9.56715e-08 ; scaled +HC OA_ 1 0.000309396 9.56715e-08 ; scaled +HC_ OA_ 1 0.000218776 6.765e-08 ; scaled +HC OE 1 0.000437552 1.353e-07 +HC_ OE 1 0.000309396 9.56715e-08 ; scaled +HC OE_ 1 0.000309396 9.56715e-08 ; scaled +HC_ OE_ 1 0.000218776 6.765e-08 ; scaled +HC OW 1 0.000470672 1.99629e-07 +HC_ OW 1 0.000332815 1.41159e-07 ; scaled +HC OW_ 1 0.000332815 1.41159e-07 ; scaled +HC_ OW_ 1 0.000235336 9.98145e-08 ; scaled +HC N 1 0.000454112 1.87329e-07 +HC_ N 1 0.000321106 1.32462e-07 ; scaled +HC N_ 1 0.000321106 1.32462e-07 ; scaled +HC_ N_ 1 0.000227056 9.36645e-08 ; scaled +HC NT 1 0.000454112 1.87329e-07 +HC_ NT 1 0.000321106 1.32462e-07 ; scaled +HC NT_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NT_ 1 0.000227056 9.36645e-08 ; scaled +HC NL 1 0.000454112 1.87329e-07 +HC_ NL 1 0.000321106 1.32462e-07 ; scaled +HC NL_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NL_ 1 0.000227056 9.36645e-08 ; scaled +HC NR 1 0.000454112 1.87329e-07 +HC_ NR 1 0.000321106 1.32462e-07 ; scaled +HC NR_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NR_ 1 0.000227056 9.36645e-08 ; scaled +HC NZ 1 0.000454112 1.87329e-07 +HC_ NZ 1 0.000321106 1.32462e-07 ; scaled +HC NZ_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NZ_ 1 0.000227056 9.36645e-08 ; scaled +HC NE 1 0.000454112 1.87329e-07 +HC_ NE 1 0.000321106 1.32462e-07 ; scaled +HC NE_ 1 0.000321106 1.32462e-07 ; scaled +HC_ NE_ 1 0.000227056 9.36645e-08 ; scaled +HC C 1 0.000445096 2.73306e-07 +HC_ C 1 0.00031473 1.93257e-07 ; scaled +HC C_ 1 0.00031473 1.93257e-07 ; scaled +HC_ C_ 1 0.000222548 1.36653e-07 ; scaled +HC CH0 1 0.000450432 1.76259e-06 +HC_ CH0 1 0.000318504 1.24634e-06 ; scaled +HC CH0_ 1 0.000318504 1.24634e-06 ; scaled +HC_ CH0_ 1 0.000225216 8.81295e-07 ; scaled +HC CH1 1 0.00071668 1.21155e-06 +HC_ CH1 1 0.000506769 8.56695e-07 ; scaled +HC CH1_ 1 0.000506769 8.56695e-07 ; scaled +HC_ CH1_ 1 0.00035834 6.05775e-07 ; scaled +HC CH2 1 0.000795064 7.16844e-07 +HC_ CH2 1 0.000562195 5.06885e-07 ; scaled +HC CH2_ 1 0.000562195 5.06885e-07 ; scaled +HC_ CH2_ 1 0.000397532 3.58422e-07 ; scaled +HC CH3 1 0.00090206 6.34926e-07 +HC_ CH3 1 0.000637853 4.4896e-07 ; scaled +HC CH3_ 1 0.000637853 4.4896e-07 ; scaled +HC_ CH3_ 1 0.00045103 3.17463e-07 ; scaled +HC CH4 1 0.00105616 7.21026e-07 +HC_ CH4 1 0.000746818 5.09842e-07 ; scaled +HC CH4_ 1 0.000746818 5.09842e-07 ; scaled +HC_ CH4_ 1 0.00052808 3.60513e-07 ; scaled +HC CH2r 1 0.000787888 6.51531e-07 +HC_ CH2r 1 0.000557121 4.60702e-07 ; scaled +HC CH2r_ 1 0.000557121 4.60702e-07 ; scaled +HC_ CH2r_ 1 0.000393944 3.25766e-07 ; scaled +HC CR1 1 0.0006831 4.78224e-07 +HC_ CR1 1 0.000483025 3.38155e-07 ; scaled +HC CR1_ 1 0.000483025 3.38155e-07 ; scaled +HC_ CR1_ 1 0.00034155 2.39112e-07 ; scaled +H O 1 0 0 +H_ O 1 0 0 ; scaled +H O_ 1 0 0 ; scaled +H_ O_ 1 0 0 ; scaled +H OM 1 0 0 +H_ OM 1 0 0 ; scaled +H OM_ 1 0 0 ; scaled +H_ OM_ 1 0 0 ; scaled +H OA 1 0 0 +H_ OA 1 0 0 ; scaled +H OA_ 1 0 0 ; scaled +H_ OA_ 1 0 0 ; scaled +H OE 1 0 0 +H_ OE 1 0 0 ; scaled +H OE_ 1 0 0 ; scaled +H_ OE_ 1 0 0 ; scaled +H OW 1 0 0 +H_ OW 1 0 0 ; scaled +H OW_ 1 0 0 ; scaled +H_ OW_ 1 0 0 ; scaled +H N 1 0 0 +H_ N 1 0 0 ; scaled +H N_ 1 0 0 ; scaled +H_ N_ 1 0 0 ; scaled +H NT 1 0 0 +H_ NT 1 0 0 ; scaled +H NT_ 1 0 0 ; scaled +H_ NT_ 1 0 0 ; scaled +H NL 1 0 0 +H_ NL 1 0 0 ; scaled +H NL_ 1 0 0 ; scaled +H_ NL_ 1 0 0 ; scaled +H NR 1 0 0 +H_ NR 1 0 0 ; scaled +H NR_ 1 0 0 ; scaled +H_ NR_ 1 0 0 ; scaled +H NZ 1 0 0 +H_ NZ 1 0 0 ; scaled +H NZ_ 1 0 0 ; scaled +H_ NZ_ 1 0 0 ; scaled +H NE 1 0 0 +H_ NE 1 0 0 ; scaled +H NE_ 1 0 0 ; scaled +H_ NE_ 1 0 0 ; scaled +H C 1 0 0 +H_ C 1 0 0 ; scaled +H C_ 1 0 0 ; scaled +H_ C_ 1 0 0 ; scaled +H CH0 1 0 0 +H_ CH0 1 0 0 ; scaled +H CH0_ 1 0 0 ; scaled +H_ CH0_ 1 0 0 ; scaled +H CH1 1 0 0 +H_ CH1 1 0 0 ; scaled +H CH1_ 1 0 0 ; scaled +H_ CH1_ 1 0 0 ; scaled +H CH2 1 0 0 +H_ CH2 1 0 0 ; scaled +H CH2_ 1 0 0 ; scaled +H_ CH2_ 1 0 0 ; scaled +H CH3 1 0 0 +H_ CH3 1 0 0 ; scaled +H CH3_ 1 0 0 ; scaled +H_ CH3_ 1 0 0 ; scaled +H CH4 1 0 0 +H_ CH4 1 0 0 ; scaled +H CH4_ 1 0 0 ; scaled +H_ CH4_ 1 0 0 ; scaled +H CH2r 1 0 0 +H_ CH2r 1 0 0 ; scaled +H CH2r_ 1 0 0 ; scaled +H_ CH2r_ 1 0 0 ; scaled +H CR1 1 0 0 +H_ CR1 1 0 0 ; scaled +H CR1_ 1 0 0 ; scaled +H_ CR1_ 1 0 0 ; scaled +H HC 1 0 0 +H_ HC 1 0 0 ; scaled +H HC_ 1 0 0 ; scaled +H_ HC_ 1 0 0 ; scaled +DUM O 1 0 0 +DUM_ O 1 0 0 ; scaled +DUM O_ 1 0 0 ; scaled +DUM_ O_ 1 0 0 ; scaled +DUM OM 1 0 0 +DUM_ OM 1 0 0 ; scaled +DUM OM_ 1 0 0 ; scaled +DUM_ OM_ 1 0 0 ; scaled +DUM OA 1 0 0 +DUM_ OA 1 0 0 ; scaled +DUM OA_ 1 0 0 ; scaled +DUM_ OA_ 1 0 0 ; scaled +DUM OE 1 0 0 +DUM_ OE 1 0 0 ; scaled +DUM OE_ 1 0 0 ; scaled +DUM_ OE_ 1 0 0 ; scaled +DUM OW 1 0 0 +DUM_ OW 1 0 0 ; scaled +DUM OW_ 1 0 0 ; scaled +DUM_ OW_ 1 0 0 ; scaled +DUM N 1 0 0 +DUM_ N 1 0 0 ; scaled +DUM N_ 1 0 0 ; scaled +DUM_ N_ 1 0 0 ; scaled +DUM NT 1 0 0 +DUM_ NT 1 0 0 ; scaled +DUM NT_ 1 0 0 ; scaled +DUM_ NT_ 1 0 0 ; scaled +DUM NL 1 0 0 +DUM_ NL 1 0 0 ; scaled +DUM NL_ 1 0 0 ; scaled +DUM_ NL_ 1 0 0 ; scaled +DUM NR 1 0 0 +DUM_ NR 1 0 0 ; scaled +DUM NR_ 1 0 0 ; scaled +DUM_ NR_ 1 0 0 ; scaled +DUM NZ 1 0 0 +DUM_ NZ 1 0 0 ; scaled +DUM NZ_ 1 0 0 ; scaled +DUM_ NZ_ 1 0 0 ; scaled +DUM NE 1 0 0 +DUM_ NE 1 0 0 ; scaled +DUM NE_ 1 0 0 ; scaled +DUM_ NE_ 1 0 0 ; scaled +DUM C 1 0 0 +DUM_ C 1 0 0 ; scaled +DUM C_ 1 0 0 ; scaled +DUM_ C_ 1 0 0 ; scaled +DUM CH0 1 0 0 +DUM_ CH0 1 0 0 ; scaled +DUM CH0_ 1 0 0 ; scaled +DUM_ CH0_ 1 0 0 ; scaled +DUM CH1 1 0 0 +DUM_ CH1 1 0 0 ; scaled +DUM CH1_ 1 0 0 ; scaled +DUM_ CH1_ 1 0 0 ; scaled +DUM CH2 1 0 0 +DUM_ CH2 1 0 0 ; scaled +DUM CH2_ 1 0 0 ; scaled +DUM_ CH2_ 1 0 0 ; scaled +DUM CH3 1 0 0 +DUM_ CH3 1 0 0 ; scaled +DUM CH3_ 1 0 0 ; scaled +DUM_ CH3_ 1 0 0 ; scaled +DUM CH4 1 0 0 +DUM_ CH4 1 0 0 ; scaled +DUM CH4_ 1 0 0 ; scaled +DUM_ CH4_ 1 0 0 ; scaled +DUM CH2r 1 0 0 +DUM_ CH2r 1 0 0 ; scaled +DUM CH2r_ 1 0 0 ; scaled +DUM_ CH2r_ 1 0 0 ; scaled +DUM CR1 1 0 0 +DUM_ CR1 1 0 0 ; scaled +DUM CR1_ 1 0 0 ; scaled +DUM_ CR1_ 1 0 0 ; scaled +DUM HC 1 0 0 +DUM_ HC 1 0 0 ; scaled +DUM HC_ 1 0 0 ; scaled +DUM_ HC_ 1 0 0 ; scaled +DUM H 1 0 0 +DUM_ H 1 0 0 ; scaled +DUM H_ 1 0 0 ; scaled +DUM_ H_ 1 0 0 ; scaled +S O 1 0.0047521952 3.616e-06 +S_ O 1 0.00336031 2.5569e-06 ; scaled +S O_ 1 0.00336031 2.5569e-06 ; scaled +S_ O_ 1 0.0023761 1.808e-06 ; scaled +S OM 1 0.0047521952 3.1137376e-06 +S_ OM 1 0.00336031 2.20174e-06 ; scaled +S OM_ 1 0.00336031 2.20174e-06 ; scaled +S_ OM_ 1 0.0023761 1.55687e-06 ; scaled +S OA 1 0.0047521952 3.9776e-06 +S_ OA 1 0.00336031 2.81259e-06 ; scaled +S OA_ 1 0.00336031 2.81259e-06 ; scaled +S_ OA_ 1 0.0023761 1.9888e-06 ; scaled +S OE 1 0.0047521952 3.9776e-06 +S_ OE 1 0.00336031 2.81259e-06 ; scaled +S OE_ 1 0.00336031 2.81259e-06 ; scaled +S_ OE_ 1 0.0023761 1.9888e-06 ; scaled +S OW 1 0.0051119072 5.868768e-06 +S_ OW 1 0.00361466 4.14985e-06 ; scaled +S OW_ 1 0.00361466 4.14985e-06 ; scaled +S_ OW_ 1 0.00255595 2.93438e-06 ; scaled +S N 1 0.0049320512 5.507168e-06 +S_ N 1 0.00348749 3.89416e-06 ; scaled +S N_ 1 0.00348749 3.89416e-06 ; scaled +S_ N_ 1 0.00246603 2.75358e-06 ; scaled +S NT 1 0.0049320512 5.507168e-06 +S_ NT 1 0.00348749 3.89416e-06 ; scaled +S NT_ 1 0.00348749 3.89416e-06 ; scaled +S_ NT_ 1 0.00246603 2.75358e-06 ; scaled +S NL 1 0.0049320512 5.507168e-06 +S_ NL 1 0.00348749 3.89416e-06 ; scaled +S NL_ 1 0.00348749 3.89416e-06 ; scaled +S_ NL_ 1 0.00246603 2.75358e-06 ; scaled +S NR 1 0.0049320512 5.507168e-06 +S_ NR 1 0.00348749 3.89416e-06 ; scaled +S NR_ 1 0.00348749 3.89416e-06 ; scaled +S_ NR_ 1 0.00246603 2.75358e-06 ; scaled +S NZ 1 0.0049320512 5.507168e-06 +S_ NZ 1 0.00348749 3.89416e-06 ; scaled +S NZ_ 1 0.00348749 3.89416e-06 ; scaled +S_ NZ_ 1 0.00246603 2.75358e-06 ; scaled +S NE 1 0.0049320512 5.507168e-06 +S_ NE 1 0.00348749 3.89416e-06 ; scaled +S NE_ 1 0.00348749 3.89416e-06 ; scaled +S_ NE_ 1 0.00246603 2.75358e-06 ; scaled +S C 1 0.0048341296 8.034752e-06 +S_ C 1 0.00341825 5.68143e-06 ; scaled +S C_ 1 0.00341825 5.68143e-06 ; scaled +S_ C_ 1 0.00241706 4.01738e-06 ; scaled +S CH0 1 0.0048920832 5.181728e-05 +S_ CH0 1 0.00345923 3.66404e-05 ; scaled +S CH0_ 1 0.00345923 3.66404e-05 ; scaled +S_ CH0_ 1 0.00244604 2.59086e-05 ; scaled +S CH1 1 0.007783768 3.56176e-05 +S_ CH1 1 0.00550396 2.51854e-05 ; scaled +S CH1_ 1 0.00550396 2.51854e-05 ; scaled +S_ CH1_ 1 0.00389188 1.78088e-05 ; scaled +S CH2 1 0.0086350864 2.1074048e-05 +S_ CH2 1 0.00610593 1.49016e-05 ; scaled +S CH2_ 1 0.00610593 1.49016e-05 ; scaled +S_ CH2_ 1 0.00431754 1.0537e-05 ; scaled +S CH3 1 0.009797156 1.8665792e-05 +S_ CH3 1 0.00692764 1.31987e-05 ; scaled +S CH3_ 1 0.00692764 1.31987e-05 ; scaled +S_ CH3_ 1 0.00489858 9.3329e-06 ; scaled +S CH4 1 0.011470816 2.1196992e-05 +S_ CH4 1 0.00811109 1.49885e-05 ; scaled +S CH4_ 1 0.00811109 1.49885e-05 ; scaled +S_ CH4_ 1 0.00573541 1.05985e-05 ; scaled +S CH2r 1 0.0085571488 1.9153952e-05 +S_ CH2r 1 0.00605082 1.35439e-05 ; scaled +S CH2r_ 1 0.00605082 1.35439e-05 ; scaled +S_ CH2r_ 1 0.00427857 9.57698e-06 ; scaled +S CR1 1 0.00741906 1.4059008e-05 +S_ CR1 1 0.00524607 9.94122e-06 ; scaled +S CR1_ 1 0.00524607 9.94122e-06 ; scaled +S_ CR1_ 1 0.00370953 7.0295e-06 ; scaled +S HC 1 0.000919264 4.44768e-07 +S_ HC 1 0.000650018 3.14498e-07 ; scaled +S HC_ 1 0.000650018 3.14498e-07 ; scaled +S_ HC_ 1 0.000459632 2.22384e-07 ; scaled +S H 1 0 0 +S_ H 1 0 0 ; scaled +S H_ 1 0 0 ; scaled +S_ H_ 1 0 0 ; scaled +S DUM 1 0 0 +S_ DUM 1 0 0 ; scaled +S DUM_ 1 0 0 ; scaled +S_ DUM_ 1 0 0 ; scaled +CU1+ O 1 0.000972602 2.5425e-07 +CU1+_ O 1 0.000687733 1.79782e-07 ; scaled +CU1+ O_ 1 0.000687733 1.79782e-07 ; scaled +CU1+_ O_ 1 0.000486301 1.27125e-07 ; scaled +CU1+ OM 1 0.000972602 6.903e-07 +CU1+_ OM 1 0.000687733 4.88116e-07 ; scaled +CU1+ OM_ 1 0.000687733 4.88116e-07 ; scaled +CU1+_ OM_ 1 0.000486301 3.4515e-07 ; scaled +CU1+ OA 1 0.000972602 2.76075e-07 +CU1+_ OA 1 0.000687733 1.95215e-07 ; scaled +CU1+ OA_ 1 0.000687733 1.95215e-07 ; scaled +CU1+_ OA_ 1 0.000486301 1.38037e-07 ; scaled +CU1+ OE 1 0.000972602 2.76075e-07 +CU1+_ OE 1 0.000687733 1.95215e-07 ; scaled +CU1+ OE_ 1 0.000687733 1.95215e-07 ; scaled +CU1+_ OE_ 1 0.000486301 1.38037e-07 ; scaled +CU1+ OW 1 0.001046222 3.65175e-07 +CU1+_ OW 1 0.000739791 2.58218e-07 ; scaled +CU1+ OW_ 1 0.000739791 2.58218e-07 ; scaled +CU1+_ OW_ 1 0.000523111 1.82588e-07 ; scaled +CU1+ N 1 0.001009412 1.0903157e-07 +CU1+_ N 1 0.000713762 7.7097e-08 ; scaled +CU1+ N_ 1 0.000713762 7.7097e-08 ; scaled +CU1+_ N_ 1 0.000504706 5.45158e-08 ; scaled +CU1+ NT 1 0.001009412 1.0903157e-07 +CU1+_ NT 1 0.000713762 7.7097e-08 ; scaled +CU1+ NT_ 1 0.000713762 7.7097e-08 ; scaled +CU1+_ NT_ 1 0.000504706 5.45158e-08 ; scaled +CU1+ NL 1 0.001009412 1.0903157e-07 +CU1+_ NL 1 0.000713762 7.7097e-08 ; scaled +CU1+ NL_ 1 0.000713762 7.7097e-08 ; scaled +CU1+_ NL_ 1 0.000504706 5.45158e-08 ; scaled +CU1+ NR 1 0.001009412 4.14225e-07 +CU1+_ NR 1 0.000713762 2.92901e-07 ; scaled +CU1+ NR_ 1 0.000713762 2.92901e-07 ; scaled +CU1+_ NR_ 1 0.000504706 2.07112e-07 ; scaled +CU1+ NZ 1 0.001009412 1.0903157e-07 +CU1+_ NZ 1 0.000713762 7.7097e-08 ; scaled +CU1+ NZ_ 1 0.000713762 7.7097e-08 ; scaled +CU1+_ NZ_ 1 0.000504706 5.45158e-08 ; scaled +CU1+ NE 1 0.001009412 1.0903157e-07 +CU1+_ NE 1 0.000713762 7.7097e-08 ; scaled +CU1+ NE_ 1 0.000713762 7.7097e-08 ; scaled +CU1+_ NE_ 1 0.000504706 5.45158e-08 ; scaled +CU1+ C 1 0.000989371 1.5907298e-07 +CU1+_ C 1 0.000699591 1.12482e-07 ; scaled +CU1+ C_ 1 0.000699591 1.12482e-07 ; scaled +CU1+_ C_ 1 0.000494685 7.95365e-08 ; scaled +CU1+ CH0 1 0.001001232 1.0258847e-06 +CU1+_ CH0 1 0.000707978 7.2541e-07 ; scaled +CU1+ CH0_ 1 0.000707978 7.2541e-07 ; scaled +CU1+_ CH0_ 1 0.000500616 5.12942e-07 ; scaled +CU1+ CH1 1 0.001593055 7.051615e-07 +CU1+_ CH1 1 0.00112646 4.98624e-07 ; scaled +CU1+ CH1_ 1 0.00112646 4.98624e-07 ; scaled +CU1+_ CH1_ 1 0.000796527 3.52581e-07 ; scaled +CU1+ CH2 1 0.001767289 4.1722652e-07 +CU1+_ CH2 1 0.00124966 2.95024e-07 ; scaled +CU1+ CH2_ 1 0.00124966 2.95024e-07 ; scaled +CU1+_ CH2_ 1 0.000883645 2.08613e-07 ; scaled +CU1+ CH3 1 0.0020051225 3.6954758e-07 +CU1+_ CH3 1 0.00141784 2.6131e-07 ; scaled +CU1+ CH3_ 1 0.00141784 2.6131e-07 ; scaled +CU1+_ CH3_ 1 0.00100256 1.84774e-07 ; scaled +CU1+ CH4 1 0.00234766 4.1966058e-07 +CU1+_ CH4 1 0.00166005 2.96745e-07 ; scaled +CU1+ CH4_ 1 0.00166005 2.96745e-07 ; scaled +CU1+_ CH4_ 1 0.00117383 2.0983e-07 ; scaled +CU1+ CH2r 1 0.001751338 3.7921223e-07 +CU1+_ CH2r 1 0.00123838 2.68144e-07 ; scaled +CU1+ CH2r_ 1 0.00123838 2.68144e-07 ; scaled +CU1+_ CH2r_ 1 0.000875669 1.89606e-07 ; scaled +CU1+ CR1 1 0.0015184125 2.7834192e-07 +CU1+_ CR1 1 0.00107368 1.96817e-07 ; scaled +CU1+ CR1_ 1 0.00107368 1.96817e-07 ; scaled +CU1+_ CR1_ 1 0.000759206 1.39171e-07 ; scaled +CU1+ HC 1 0.00018814 8.80557e-09 +CU1+_ HC 1 0.000133035 6.22648e-09 ; scaled +CU1+ HC_ 1 0.000133035 6.22648e-09 ; scaled +CU1+_ HC_ 1 9.407e-05 4.40278e-09 ; scaled +CU1+ H 1 0 0 +CU1+_ H 1 0 0 ; scaled +CU1+ H_ 1 0 0 ; scaled +CU1+_ H_ 1 0 0 ; scaled +CU1+ DUM 1 0 0 +CU1+_ DUM 1 0 0 ; scaled +CU1+ DUM_ 1 0 0 ; scaled +CU1+_ DUM_ 1 0 0 ; scaled +CU1+ S 1 0.002043364 2.5886944e-07 +CU1+_ S 1 0.00144488 1.83048e-07 ; scaled +CU1+ S_ 1 0.00144488 1.83048e-07 ; scaled +CU1+_ S_ 1 0.00102168 1.29435e-07 ; scaled +CU2+ O 1 0.000972602 4.62283e-07 +CU2+_ O 1 0.000687733 3.26883e-07 ; scaled +CU2+ O_ 1 0.000687733 3.26883e-07 ; scaled +CU2+_ O_ 1 0.000486301 2.31142e-07 ; scaled +CU2+ OM 1 0.000972602 1.2551188e-06 +CU2+_ OM 1 0.000687733 8.87503e-07 ; scaled +CU2+ OM_ 1 0.000687733 8.87503e-07 ; scaled +CU2+_ OM_ 1 0.000486301 6.27559e-07 ; scaled +CU2+ OA 1 0.000972602 5.019657e-07 +CU2+_ OA 1 0.000687733 3.54943e-07 ; scaled +CU2+ OA_ 1 0.000687733 3.54943e-07 ; scaled +CU2+_ OA_ 1 0.000486301 2.50983e-07 ; scaled +CU2+ OE 1 0.000972602 5.019657e-07 +CU2+_ OE 1 0.000687733 3.54943e-07 ; scaled +CU2+ OE_ 1 0.000687733 3.54943e-07 ; scaled +CU2+_ OE_ 1 0.000486301 2.50983e-07 ; scaled +CU2+ OW 1 0.001046222 6.639693e-07 +CU2+_ OW 1 0.000739791 4.69497e-07 ; scaled +CU2+ OW_ 1 0.000739791 4.69497e-07 ; scaled +CU2+_ OW_ 1 0.000523111 3.31985e-07 ; scaled +CU2+ N 1 0.001009412 1.0903157e-07 +CU2+_ N 1 0.000713762 7.7097e-08 ; scaled +CU2+ N_ 1 0.000713762 7.7097e-08 ; scaled +CU2+_ N_ 1 0.000504706 5.45158e-08 ; scaled +CU2+ NT 1 0.001009412 1.0903157e-07 +CU2+_ NT 1 0.000713762 7.7097e-08 ; scaled +CU2+ NT_ 1 0.000713762 7.7097e-08 ; scaled +CU2+_ NT_ 1 0.000504706 5.45158e-08 ; scaled +CU2+ NL 1 0.001009412 1.0903157e-07 +CU2+_ NL 1 0.000713762 7.7097e-08 ; scaled +CU2+ NL_ 1 0.000713762 7.7097e-08 ; scaled +CU2+_ NL_ 1 0.000504706 5.45158e-08 ; scaled +CU2+ NR 1 0.001009412 7.531531e-07 +CU2+_ NR 1 0.000713762 5.3256e-07 ; scaled +CU2+ NR_ 1 0.000713762 5.3256e-07 ; scaled +CU2+_ NR_ 1 0.000504706 3.76577e-07 ; scaled +CU2+ NZ 1 0.001009412 1.0903157e-07 +CU2+_ NZ 1 0.000713762 7.7097e-08 ; scaled +CU2+ NZ_ 1 0.000713762 7.7097e-08 ; scaled +CU2+_ NZ_ 1 0.000504706 5.45158e-08 ; scaled +CU2+ NE 1 0.001009412 1.0903157e-07 +CU2+_ NE 1 0.000713762 7.7097e-08 ; scaled +CU2+ NE_ 1 0.000713762 7.7097e-08 ; scaled +CU2+_ NE_ 1 0.000504706 5.45158e-08 ; scaled +CU2+ C 1 0.000989371 1.5907298e-07 +CU2+_ C 1 0.000699591 1.12482e-07 ; scaled +CU2+ C_ 1 0.000699591 1.12482e-07 ; scaled +CU2+_ C_ 1 0.000494685 7.95365e-08 ; scaled +CU2+ CH0 1 0.001001232 1.0258847e-06 +CU2+_ CH0 1 0.000707978 7.2541e-07 ; scaled +CU2+ CH0_ 1 0.000707978 7.2541e-07 ; scaled +CU2+_ CH0_ 1 0.000500616 5.12942e-07 ; scaled +CU2+ CH1 1 0.001593055 7.051615e-07 +CU2+_ CH1 1 0.00112646 4.98624e-07 ; scaled +CU2+ CH1_ 1 0.00112646 4.98624e-07 ; scaled +CU2+_ CH1_ 1 0.000796527 3.52581e-07 ; scaled +CU2+ CH2 1 0.001767289 4.1722652e-07 +CU2+_ CH2 1 0.00124966 2.95024e-07 ; scaled +CU2+ CH2_ 1 0.00124966 2.95024e-07 ; scaled +CU2+_ CH2_ 1 0.000883645 2.08613e-07 ; scaled +CU2+ CH3 1 0.0020051225 3.6954758e-07 +CU2+_ CH3 1 0.00141784 2.6131e-07 ; scaled +CU2+ CH3_ 1 0.00141784 2.6131e-07 ; scaled +CU2+_ CH3_ 1 0.00100256 1.84774e-07 ; scaled +CU2+ CH4 1 0.00234766 4.1966058e-07 +CU2+_ CH4 1 0.00166005 2.96745e-07 ; scaled +CU2+ CH4_ 1 0.00166005 2.96745e-07 ; scaled +CU2+_ CH4_ 1 0.00117383 2.0983e-07 ; scaled +CU2+ CH2r 1 0.001751338 3.7921223e-07 +CU2+_ CH2r 1 0.00123838 2.68144e-07 ; scaled +CU2+ CH2r_ 1 0.00123838 2.68144e-07 ; scaled +CU2+_ CH2r_ 1 0.000875669 1.89606e-07 ; scaled +CU2+ CR1 1 0.0015184125 2.7834192e-07 +CU2+_ CR1 1 0.00107368 1.96817e-07 ; scaled +CU2+ CR1_ 1 0.00107368 1.96817e-07 ; scaled +CU2+_ CR1_ 1 0.000759206 1.39171e-07 ; scaled +CU2+ HC 1 0.00018814 8.80557e-09 +CU2+_ HC 1 0.000133035 6.22648e-09 ; scaled +CU2+ HC_ 1 0.000133035 6.22648e-09 ; scaled +CU2+_ HC_ 1 9.407e-05 4.40278e-09 ; scaled +CU2+ H 1 0 0 +CU2+_ H 1 0 0 ; scaled +CU2+ H_ 1 0 0 ; scaled +CU2+_ H_ 1 0 0 ; scaled +CU2+ DUM 1 0 0 +CU2+_ DUM 1 0 0 ; scaled +CU2+ DUM_ 1 0 0 ; scaled +CU2+_ DUM_ 1 0 0 ; scaled +CU2+ S 1 0.002043364 2.5886944e-07 +CU2+_ S 1 0.00144488 1.83048e-07 ; scaled +CU2+ S_ 1 0.00144488 1.83048e-07 ; scaled +CU2+_ S_ 1 0.00102168 1.29435e-07 ; scaled +CU2+ CU1+ 1 0.0004182025 5.1251281e-09 +CU2+_ CU1+ 1 0.000295714 3.62401e-09 ; scaled +CU2+ CU1+_ 1 0.000295714 3.62401e-09 ; scaled +CU2+_ CU1+_ 1 0.000209101 2.56256e-09 ; scaled +FE O 1 0 0 +FE_ O 1 0 0 ; scaled +FE O_ 1 0 0 ; scaled +FE_ O_ 1 0 0 ; scaled +FE OM 1 0 0 +FE_ OM 1 0 0 ; scaled +FE OM_ 1 0 0 ; scaled +FE_ OM_ 1 0 0 ; scaled +FE OA 1 0 0 +FE_ OA 1 0 0 ; scaled +FE OA_ 1 0 0 ; scaled +FE_ OA_ 1 0 0 ; scaled +FE OE 1 0 0 +FE_ OE 1 0 0 ; scaled +FE OE_ 1 0 0 ; scaled +FE_ OE_ 1 0 0 ; scaled +FE OW 1 0 0 +FE_ OW 1 0 0 ; scaled +FE OW_ 1 0 0 ; scaled +FE_ OW_ 1 0 0 ; scaled +FE N 1 0 0 +FE_ N 1 0 0 ; scaled +FE N_ 1 0 0 ; scaled +FE_ N_ 1 0 0 ; scaled +FE NT 1 0 0 +FE_ NT 1 0 0 ; scaled +FE NT_ 1 0 0 ; scaled +FE_ NT_ 1 0 0 ; scaled +FE NL 1 0 0 +FE_ NL 1 0 0 ; scaled +FE NL_ 1 0 0 ; scaled +FE_ NL_ 1 0 0 ; scaled +FE NR 1 0 0 +FE_ NR 1 0 0 ; scaled +FE NR_ 1 0 0 ; scaled +FE_ NR_ 1 0 0 ; scaled +FE NZ 1 0 0 +FE_ NZ 1 0 0 ; scaled +FE NZ_ 1 0 0 ; scaled +FE_ NZ_ 1 0 0 ; scaled +FE NE 1 0 0 +FE_ NE 1 0 0 ; scaled +FE NE_ 1 0 0 ; scaled +FE_ NE_ 1 0 0 ; scaled +FE C 1 0 0 +FE_ C 1 0 0 ; scaled +FE C_ 1 0 0 ; scaled +FE_ C_ 1 0 0 ; scaled +FE CH0 1 0 0 +FE_ CH0 1 0 0 ; scaled +FE CH0_ 1 0 0 ; scaled +FE_ CH0_ 1 0 0 ; scaled +FE CH1 1 0 0 +FE_ CH1 1 0 0 ; scaled +FE CH1_ 1 0 0 ; scaled +FE_ CH1_ 1 0 0 ; scaled +FE CH2 1 0 0 +FE_ CH2 1 0 0 ; scaled +FE CH2_ 1 0 0 ; scaled +FE_ CH2_ 1 0 0 ; scaled +FE CH3 1 0 0 +FE_ CH3 1 0 0 ; scaled +FE CH3_ 1 0 0 ; scaled +FE_ CH3_ 1 0 0 ; scaled +FE CH4 1 0 0 +FE_ CH4 1 0 0 ; scaled +FE CH4_ 1 0 0 ; scaled +FE_ CH4_ 1 0 0 ; scaled +FE CH2r 1 0 0 +FE_ CH2r 1 0 0 ; scaled +FE CH2r_ 1 0 0 ; scaled +FE_ CH2r_ 1 0 0 ; scaled +FE CR1 1 0 0 +FE_ CR1 1 0 0 ; scaled +FE CR1_ 1 0 0 ; scaled +FE_ CR1_ 1 0 0 ; scaled +FE HC 1 0 0 +FE_ HC 1 0 0 ; scaled +FE HC_ 1 0 0 ; scaled +FE_ HC_ 1 0 0 ; scaled +FE H 1 0 0 +FE_ H 1 0 0 ; scaled +FE H_ 1 0 0 ; scaled +FE_ H_ 1 0 0 ; scaled +FE DUM 1 0 0 +FE_ DUM 1 0 0 ; scaled +FE DUM_ 1 0 0 ; scaled +FE_ DUM_ 1 0 0 ; scaled +FE S 1 0 0 +FE_ S 1 0 0 ; scaled +FE S_ 1 0 0 ; scaled +FE_ S_ 1 0 0 ; scaled +FE CU1+ 1 0 0 +FE_ CU1+ 1 0 0 ; scaled +FE CU1+_ 1 0 0 ; scaled +FE_ CU1+_ 1 0 0 ; scaled +FE CU2+ 1 0 0 +FE_ CU2+ 1 0 0 ; scaled +FE CU2+_ 1 0 0 ; scaled +FE_ CU2+_ 1 0 0 ; scaled +ZN2+ O 1 0.000972602 1.097908e-07 +ZN2+_ O 1 0.000687733 7.76338e-08 ; scaled +ZN2+ O_ 1 0.000687733 7.76338e-08 ; scaled +ZN2+_ O_ 1 0.000486301 5.48954e-08 ; scaled +ZN2+ OM 1 0.000972602 2.9808688e-07 +ZN2+_ OM 1 0.000687733 2.10779e-07 ; scaled +ZN2+ OM_ 1 0.000687733 2.10779e-07 ; scaled +ZN2+_ OM_ 1 0.000486301 1.49043e-07 ; scaled +ZN2+ OA 1 0.000972602 1.1921532e-07 +ZN2+_ OA 1 0.000687733 8.4298e-08 ; scaled +ZN2+ OA_ 1 0.000687733 8.4298e-08 ; scaled +ZN2+_ OA_ 1 0.000486301 5.96077e-08 ; scaled +ZN2+ OE 1 0.000972602 1.1921532e-07 +ZN2+_ OE 1 0.000687733 8.4298e-08 ; scaled +ZN2+ OE_ 1 0.000687733 8.4298e-08 ; scaled +ZN2+_ OE_ 1 0.000486301 5.96077e-08 ; scaled +ZN2+ OW 1 0.001046222 1.5769068e-07 +ZN2+_ OW 1 0.000739791 1.11504e-07 ; scaled +ZN2+ OW_ 1 0.000739791 1.11504e-07 ; scaled +ZN2+_ OW_ 1 0.000523111 7.88453e-08 ; scaled +ZN2+ N 1 0.001009412 1.4797468e-07 +ZN2+_ N 1 0.000713762 1.04634e-07 ; scaled +ZN2+ N_ 1 0.000713762 1.04634e-07 ; scaled +ZN2+_ N_ 1 0.000504706 7.39873e-08 ; scaled +ZN2+ NT 1 0.001009412 1.4797468e-07 +ZN2+_ NT 1 0.000713762 1.04634e-07 ; scaled +ZN2+ NT_ 1 0.000713762 1.04634e-07 ; scaled +ZN2+_ NT_ 1 0.000504706 7.39873e-08 ; scaled +ZN2+ NL 1 0.001009412 1.4797468e-07 +ZN2+_ NL 1 0.000713762 1.04634e-07 ; scaled +ZN2+ NL_ 1 0.000713762 1.04634e-07 ; scaled +ZN2+_ NL_ 1 0.000504706 7.39873e-08 ; scaled +ZN2+ NR 1 0.001009412 1.7887156e-07 +ZN2+_ NR 1 0.000713762 1.26481e-07 ; scaled +ZN2+ NR_ 1 0.000713762 1.26481e-07 ; scaled +ZN2+_ NR_ 1 0.000504706 8.94358e-08 ; scaled +ZN2+ NZ 1 0.001009412 1.4797468e-07 +ZN2+_ NZ 1 0.000713762 1.04634e-07 ; scaled +ZN2+ NZ_ 1 0.000713762 1.04634e-07 ; scaled +ZN2+_ NZ_ 1 0.000504706 7.39873e-08 ; scaled +ZN2+ NE 1 0.001009412 1.4797468e-07 +ZN2+_ NE 1 0.000713762 1.04634e-07 ; scaled +ZN2+ NE_ 1 0.000713762 1.04634e-07 ; scaled +ZN2+_ NE_ 1 0.000504706 7.39873e-08 ; scaled +ZN2+ C 1 0.000989371 2.1588952e-07 +ZN2+_ C 1 0.000699591 1.52657e-07 ; scaled +ZN2+ C_ 1 0.000699591 1.52657e-07 ; scaled +ZN2+_ C_ 1 0.000494685 1.07945e-07 ; scaled +ZN2+ CH0 1 0.001001232 1.3923028e-06 +ZN2+_ CH0 1 0.000707978 9.84507e-07 ; scaled +ZN2+ CH0_ 1 0.000707978 9.84507e-07 ; scaled +ZN2+_ CH0_ 1 0.000500616 6.96151e-07 ; scaled +ZN2+ CH1 1 0.001593055 9.57026e-07 +ZN2+_ CH1 1 0.00112646 6.7672e-07 ; scaled +ZN2+ CH1_ 1 0.00112646 6.7672e-07 ; scaled +ZN2+_ CH1_ 1 0.000796527 4.78513e-07 ; scaled +ZN2+ CH2 1 0.001767289 5.6624848e-07 +ZN2+_ CH2 1 0.00124966 4.00398e-07 ; scaled +ZN2+ CH2_ 1 0.00124966 4.00398e-07 ; scaled +ZN2+_ CH2_ 1 0.000883645 2.83124e-07 ; scaled +ZN2+ CH3 1 0.0020051225 5.0153992e-07 +ZN2+_ CH3 1 0.00141784 3.54642e-07 ; scaled +ZN2+ CH3_ 1 0.00141784 3.54642e-07 ; scaled +ZN2+_ CH3_ 1 0.00100256 2.5077e-07 ; scaled +ZN2+ CH4 1 0.00234766 5.6955192e-07 +ZN2+_ CH4 1 0.00166005 4.02734e-07 ; scaled +ZN2+ CH4_ 1 0.00166005 4.02734e-07 ; scaled +ZN2+_ CH4_ 1 0.00117383 2.84776e-07 ; scaled +ZN2+ CH2r 1 0.001751338 5.1465652e-07 +ZN2+_ CH2r 1 0.00123838 3.63917e-07 ; scaled +ZN2+ CH2r_ 1 0.00123838 3.63917e-07 ; scaled +ZN2+_ CH2r_ 1 0.000875669 2.57328e-07 ; scaled +ZN2+ CR1 1 0.0015184125 3.7775808e-07 +ZN2+_ CR1 1 0.00107368 2.67115e-07 ; scaled +ZN2+ CR1_ 1 0.00107368 2.67115e-07 ; scaled +ZN2+_ CR1_ 1 0.000759206 1.88879e-07 ; scaled +ZN2+ HC 1 0.00018814 1.195068e-08 +ZN2+_ HC 1 0.000133035 8.45041e-09 ; scaled +ZN2+ HC_ 1 0.000133035 8.45041e-09 ; scaled +ZN2+_ HC_ 1 9.407e-05 5.97534e-09 ; scaled +ZN2+ H 1 0 0 +ZN2+_ H 1 0 0 ; scaled +ZN2+ H_ 1 0 0 ; scaled +ZN2+_ H_ 1 0 0 ; scaled +ZN2+ DUM 1 0 0 +ZN2+_ DUM 1 0 0 ; scaled +ZN2+ DUM_ 1 0 0 ; scaled +ZN2+_ DUM_ 1 0 0 ; scaled +ZN2+ S 1 0.002043364 3.5133056e-07 +ZN2+_ S 1 0.00144488 2.48428e-07 ; scaled +ZN2+ S_ 1 0.00144488 2.48428e-07 ; scaled +ZN2+_ S_ 1 0.00102168 1.75665e-07 ; scaled +ZN2+ CU1+ 1 0.0004182025 6.9556844e-09 +ZN2+_ CU1+ 1 0.000295714 4.91841e-09 ; scaled +ZN2+ CU1+_ 1 0.000295714 4.91841e-09 ; scaled +ZN2+_ CU1+_ 1 0.000209101 3.47784e-09 ; scaled +ZN2+ CU2+ 1 0.0004182025 6.9556844e-09 +ZN2+_ CU2+ 1 0.000295714 4.91841e-09 ; scaled +ZN2+ CU2+_ 1 0.000295714 4.91841e-09 ; scaled +ZN2+_ CU2+_ 1 0.000209101 3.47784e-09 ; scaled +ZN2+ FE 1 0 0 +ZN2+_ FE 1 0 0 ; scaled +ZN2+ FE_ 1 0 0 ; scaled +ZN2+_ FE_ 1 0 0 ; scaled +MG2+ O 1 0.0003842848 6.59694e-08 +MG2+_ O 1 0.00027173 4.66474e-08 ; scaled +MG2+ O_ 1 0.00027173 4.66474e-08 ; scaled +MG2+_ O_ 1 0.000192142 3.29847e-08 ; scaled +MG2+ OM 1 0.0003842848 1.7910984e-07 +MG2+_ OM 1 0.00027173 1.2665e-07 ; scaled +MG2+ OM_ 1 0.00027173 1.2665e-07 ; scaled +MG2+_ OM_ 1 0.000192142 8.95549e-08 ; scaled +MG2+ OA 1 0.0003842848 7.163226e-08 +MG2+_ OA 1 0.00027173 5.06517e-08 ; scaled +MG2+ OA_ 1 0.00027173 5.06517e-08 ; scaled +MG2+_ OA_ 1 0.000192142 3.58161e-08 ; scaled +MG2+ OE 1 0.0003842848 7.163226e-08 +MG2+_ OE 1 0.00027173 5.06517e-08 ; scaled +MG2+ OE_ 1 0.00027173 5.06517e-08 ; scaled +MG2+_ OE_ 1 0.000192142 3.58161e-08 ; scaled +MG2+ OW 1 0.0004133728 9.475074e-08 +MG2+_ OW 1 0.000292299 6.69989e-08 ; scaled +MG2+ OW_ 1 0.000292299 6.69989e-08 ; scaled +MG2+_ OW_ 1 0.000206686 4.73754e-08 ; scaled +MG2+ N 1 0.0003988288 8.891274e-08 +MG2+_ N 1 0.000282015 6.28708e-08 ; scaled +MG2+ N_ 1 0.000282015 6.28708e-08 ; scaled +MG2+_ N_ 1 0.000199414 4.44564e-08 ; scaled +MG2+ NT 1 0.0003988288 8.891274e-08 +MG2+_ NT 1 0.000282015 6.28708e-08 ; scaled +MG2+ NT_ 1 0.000282015 6.28708e-08 ; scaled +MG2+_ NT_ 1 0.000199414 4.44564e-08 ; scaled +MG2+ NL 1 0.0003988288 8.891274e-08 +MG2+_ NL 1 0.000282015 6.28708e-08 ; scaled +MG2+ NL_ 1 0.000282015 6.28708e-08 ; scaled +MG2+_ NL_ 1 0.000199414 4.44564e-08 ; scaled +MG2+ NR 1 0.0003988288 1.0747758e-07 +MG2+_ NR 1 0.000282015 7.59981e-08 ; scaled +MG2+ NR_ 1 0.000282015 7.59981e-08 ; scaled +MG2+_ NR_ 1 0.000199414 5.37388e-08 ; scaled +MG2+ NZ 1 0.0003988288 8.891274e-08 +MG2+_ NZ 1 0.000282015 6.28708e-08 ; scaled +MG2+ NZ_ 1 0.000282015 6.28708e-08 ; scaled +MG2+_ NZ_ 1 0.000199414 4.44564e-08 ; scaled +MG2+ NE 1 0.0003988288 8.891274e-08 +MG2+_ NE 1 0.000282015 6.28708e-08 ; scaled +MG2+ NE_ 1 0.000282015 6.28708e-08 ; scaled +MG2+_ NE_ 1 0.000199414 4.44564e-08 ; scaled +MG2+ C 1 0.0003909104 1.2972036e-07 +MG2+_ C 1 0.000276415 9.17261e-08 ; scaled +MG2+ C_ 1 0.000276415 9.17261e-08 ; scaled +MG2+_ C_ 1 0.000195455 6.48602e-08 ; scaled +MG2+ CH0 1 0.0003955968 8.365854e-07 +MG2+_ CH0 1 0.000279729 5.91555e-07 ; scaled +MG2+ CH0_ 1 0.000279729 5.91555e-07 ; scaled +MG2+_ CH0_ 1 0.000197798 4.18293e-07 ; scaled +MG2+ CH1 1 0.000629432 5.75043e-07 +MG2+_ CH1 1 0.000445076 4.06617e-07 ; scaled +MG2+ CH1_ 1 0.000445076 4.06617e-07 ; scaled +MG2+_ CH1_ 1 0.000314716 2.87522e-07 ; scaled +MG2+ CH2 1 0.0006982736 3.4023864e-07 +MG2+_ CH2 1 0.000493754 2.40585e-07 ; scaled +MG2+ CH2_ 1 0.000493754 2.40585e-07 ; scaled +MG2+_ CH2_ 1 0.000349137 1.70119e-07 ; scaled +MG2+ CH3 1 0.000792244 3.0135756e-07 +MG2+_ CH3 1 0.000560201 2.13092e-07 ; scaled +MG2+ CH3_ 1 0.000560201 2.13092e-07 ; scaled +MG2+_ CH3_ 1 0.000396122 1.50679e-07 ; scaled +MG2+ CH4 1 0.000927584 3.4222356e-07 +MG2+_ CH4 1 0.000655901 2.41989e-07 ; scaled +MG2+ CH4_ 1 0.000655901 2.41989e-07 ; scaled +MG2+_ CH4_ 1 0.000463792 1.71112e-07 ; scaled +MG2+ CH2r 1 0.0006919712 3.0923886e-07 +MG2+_ CH2r 1 0.000489298 2.18665e-07 ; scaled +MG2+ CH2r_ 1 0.000489298 2.18665e-07 ; scaled +MG2+_ CH2r_ 1 0.000345986 1.54619e-07 ; scaled +MG2+ CR1 1 0.00059994 2.2698144e-07 +MG2+_ CR1 1 0.000424222 1.605e-07 ; scaled +MG2+ CR1_ 1 0.000424222 1.605e-07 ; scaled +MG2+_ CR1_ 1 0.00029997 1.13491e-07 ; scaled +MG2+ HC 1 7.4336e-05 7.18074e-09 +MG2+_ HC 1 5.25635e-05 5.07755e-09 ; scaled +MG2+ HC_ 1 5.25635e-05 5.07755e-09 ; scaled +MG2+_ HC_ 1 3.7168e-05 3.59037e-09 ; scaled +MG2+ H 1 0 0 +MG2+_ H 1 0 0 ; scaled +MG2+ H_ 1 0 0 ; scaled +MG2+_ H_ 1 0 0 ; scaled +MG2+ DUM 1 0 0 +MG2+_ DUM 1 0 0 ; scaled +MG2+ DUM_ 1 0 0 ; scaled +MG2+_ DUM_ 1 0 0 ; scaled +MG2+ S 1 0.0008073536 2.1110208e-07 +MG2+_ S 1 0.000570885 1.49272e-07 ; scaled +MG2+ S_ 1 0.000570885 1.49272e-07 ; scaled +MG2+_ S_ 1 0.000403677 1.05551e-07 ; scaled +MG2+ CU1+ 1 0.000165236 4.1794242e-09 +MG2+_ CU1+ 1 0.000116839 2.9553e-09 ; scaled +MG2+ CU1+_ 1 0.000116839 2.9553e-09 ; scaled +MG2+_ CU1+_ 1 8.2618e-05 2.08971e-09 ; scaled +MG2+ CU2+ 1 0.000165236 4.1794242e-09 +MG2+_ CU2+ 1 0.000116839 2.9553e-09 ; scaled +MG2+ CU2+_ 1 0.000116839 2.9553e-09 ; scaled +MG2+_ CU2+_ 1 8.2618e-05 2.08971e-09 ; scaled +MG2+ FE 1 0 0 +MG2+_ FE 1 0 0 ; scaled +MG2+ FE_ 1 0 0 ; scaled +MG2+_ FE_ 1 0 0 ; scaled +MG2+ ZN2+ 1 0.000165236 5.6722008e-09 +MG2+_ ZN2+ 1 0.000116839 4.01085e-09 ; scaled +MG2+ ZN2+_ 1 0.000116839 4.01085e-09 ; scaled +MG2+_ ZN2+_ 1 8.2618e-05 2.8361e-09 ; scaled +CA2+ O 1 0.001507652 7.97441e-07 +CA2+_ O 1 0.00106607 5.63876e-07 ; scaled +CA2+ O_ 1 0.00106607 5.63876e-07 ; scaled +CA2+_ O_ 1 0.000753826 3.9872e-07 ; scaled +CA2+ OM 1 0.001507652 2.1650876e-06 +CA2+_ OM 1 0.00106607 1.53095e-06 ; scaled +CA2+ OM_ 1 0.00106607 1.53095e-06 ; scaled +CA2+_ OM_ 1 0.000753826 1.08254e-06 ; scaled +CA2+ OA 1 0.001507652 8.658939e-07 +CA2+_ OA 1 0.00106607 6.12279e-07 ; scaled +CA2+ OA_ 1 0.00106607 6.12279e-07 ; scaled +CA2+_ OA_ 1 0.000753826 4.32947e-07 ; scaled +CA2+ OE 1 0.001507652 8.658939e-07 +CA2+_ OE 1 0.00106607 6.12279e-07 ; scaled +CA2+ OE_ 1 0.00106607 6.12279e-07 ; scaled +CA2+_ OE_ 1 0.000753826 4.32947e-07 ; scaled +CA2+ OW 1 0.001621772 1.1453511e-06 +CA2+_ OW 1 0.00114677 8.09886e-07 ; scaled +CA2+ OW_ 1 0.00114677 8.09886e-07 ; scaled +CA2+_ OW_ 1 0.000810886 5.72676e-07 ; scaled +CA2+ N 1 0.001564712 1.0747811e-06 +CA2+_ N 1 0.00110642 7.59985e-07 ; scaled +CA2+ N_ 1 0.00110642 7.59985e-07 ; scaled +CA2+_ N_ 1 0.000782356 5.37391e-07 ; scaled +CA2+ NT 1 0.001564712 1.0747811e-06 +CA2+_ NT 1 0.00110642 7.59985e-07 ; scaled +CA2+ NT_ 1 0.00110642 7.59985e-07 ; scaled +CA2+_ NT_ 1 0.000782356 5.37391e-07 ; scaled +CA2+ NL 1 0.001564712 1.0747811e-06 +CA2+_ NL 1 0.00110642 7.59985e-07 ; scaled +CA2+ NL_ 1 0.00110642 7.59985e-07 ; scaled +CA2+_ NL_ 1 0.000782356 5.37391e-07 ; scaled +CA2+ NR 1 0.001564712 1.2991937e-06 +CA2+_ NR 1 0.00110642 9.18669e-07 ; scaled +CA2+ NR_ 1 0.00110642 9.18669e-07 ; scaled +CA2+_ NR_ 1 0.000782356 6.49597e-07 ; scaled +CA2+ NZ 1 0.001564712 1.0747811e-06 +CA2+_ NZ 1 0.00110642 7.59985e-07 ; scaled +CA2+ NZ_ 1 0.00110642 7.59985e-07 ; scaled +CA2+_ NZ_ 1 0.000782356 5.37391e-07 ; scaled +CA2+ NE 1 0.001564712 1.0747811e-06 +CA2+_ NE 1 0.00110642 7.59985e-07 ; scaled +CA2+ NE_ 1 0.00110642 7.59985e-07 ; scaled +CA2+_ NE_ 1 0.000782356 5.37391e-07 ; scaled +CA2+ C 1 0.001533646 1.5680654e-06 +CA2+_ C 1 0.00108445 1.10879e-06 ; scaled +CA2+ C_ 1 0.00108445 1.10879e-06 ; scaled +CA2+_ C_ 1 0.000766823 7.84033e-07 ; scaled +CA2+ CH0 1 0.001552032 1.0112681e-05 +CA2+_ CH0 1 0.00109745 7.15075e-06 ; scaled +CA2+ CH0_ 1 0.00109745 7.15075e-06 ; scaled +CA2+_ CH0_ 1 0.000776016 5.05634e-06 ; scaled +CA2+ CH1 1 0.00246943 6.951145e-06 +CA2+_ CH1 1 0.00174615 4.9152e-06 ; scaled +CA2+ CH1_ 1 0.00174615 4.9152e-06 ; scaled +CA2+_ CH1_ 1 0.00123471 3.47557e-06 ; scaled +CA2+ CH2 1 0.002739514 4.1128196e-06 +CA2+_ CH2 1 0.00193713 2.9082e-06 ; scaled +CA2+ CH2_ 1 0.00193713 2.9082e-06 ; scaled +CA2+_ CH2_ 1 0.00136976 2.05641e-06 ; scaled +CA2+ CH3 1 0.003108185 3.6428234e-06 +CA2+_ CH3 1 0.00219782 2.57587e-06 ; scaled +CA2+ CH3_ 1 0.00219782 2.57587e-06 ; scaled +CA2+_ CH3_ 1 0.00155409 1.82141e-06 ; scaled +CA2+ CH4 1 0.00363916 4.1368134e-06 +CA2+_ CH4 1 0.00257327 2.92517e-06 ; scaled +CA2+ CH4_ 1 0.00257327 2.92517e-06 ; scaled +CA2+_ CH4_ 1 0.00181958 2.06841e-06 ; scaled +CA2+ CH2r 1 0.002714788 3.7380929e-06 +CA2+_ CH2r 1 0.00191965 2.64323e-06 ; scaled +CA2+ CH2r_ 1 0.00191965 2.64323e-06 ; scaled +CA2+_ CH2r_ 1 0.00135739 1.86905e-06 ; scaled +CA2+ CR1 1 0.002353725 2.7437616e-06 +CA2+_ CR1 1 0.00166433 1.94013e-06 ; scaled +CA2+ CR1_ 1 0.00166433 1.94013e-06 ; scaled +CA2+_ CR1_ 1 0.00117686 1.37188e-06 ; scaled +CA2+ HC 1 0.00029164 8.68011e-08 +CA2+_ HC 1 0.000206221 6.13776e-08 ; scaled +CA2+ HC_ 1 0.000206221 6.13776e-08 ; scaled +CA2+_ HC_ 1 0.00014582 4.34006e-08 ; scaled +CA2+ H 1 0 0 +CA2+_ H 1 0 0 ; scaled +CA2+ H_ 1 0 0 ; scaled +CA2+_ H_ 1 0 0 ; scaled +CA2+ DUM 1 0 0 +CA2+_ DUM 1 0 0 ; scaled +CA2+ DUM_ 1 0 0 ; scaled +CA2+_ DUM_ 1 0 0 ; scaled +CA2+ S 1 0.003167464 2.5518112e-06 +CA2+_ S 1 0.00223974 1.8044e-06 ; scaled +CA2+ S_ 1 0.00223974 1.8044e-06 ; scaled +CA2+_ S_ 1 0.00158373 1.27591e-06 ; scaled +CA2+ CU1+ 1 0.000648265 5.0521063e-08 +CA2+_ CU1+ 1 0.000458393 3.57238e-08 ; scaled +CA2+ CU1+_ 1 0.000458393 3.57238e-08 ; scaled +CA2+_ CU1+_ 1 0.000324132 2.52605e-08 ; scaled +CA2+ CU2+ 1 0.000648265 5.0521063e-08 +CA2+_ CU2+ 1 0.000458393 3.57238e-08 ; scaled +CA2+ CU2+_ 1 0.000458393 3.57238e-08 ; scaled +CA2+_ CU2+_ 1 0.000324132 2.52605e-08 ; scaled +CA2+ FE 1 0 0 +CA2+_ FE 1 0 0 ; scaled +CA2+ FE_ 1 0 0 ; scaled +CA2+_ FE_ 1 0 0 ; scaled +CA2+ ZN2+ 1 0.000648265 6.8565812e-08 +CA2+_ ZN2+ 1 0.000458393 4.84834e-08 ; scaled +CA2+ ZN2+_ 1 0.000458393 4.84834e-08 ; scaled +CA2+_ ZN2+_ 1 0.000324132 3.42829e-08 ; scaled +CA2+ MG2+ 1 0.000256136 4.1198766e-08 +CA2+_ MG2+ 1 0.000181116 2.91319e-08 ; scaled +CA2+ MG2+_ 1 0.000181116 2.91319e-08 ; scaled +CA2+_ MG2+_ 1 0.000128068 2.05994e-08 ; scaled +P O 1 0.005773784 5.32343e-06 +P_ O 1 0.00408268 3.76423e-06 ; scaled +P O_ 1 0.00408268 3.76423e-06 ; scaled +P_ O_ 1 0.00288689 2.66172e-06 ; scaled +P OM 1 0.005773784 1.4453348e-05 +P_ OM 1 0.00408268 1.02201e-05 ; scaled +P OM_ 1 0.00408268 1.02201e-05 ; scaled +P_ OM_ 1 0.00288689 7.22667e-06 ; scaled +P OA 1 0.005773784 5.780397e-06 +P_ OA 1 0.00408268 4.08736e-06 ; scaled +P OA_ 1 0.00408268 4.08736e-06 ; scaled +P_ OA_ 1 0.00288689 2.8902e-06 ; scaled +P OE 1 0.005773784 5.780397e-06 +P_ OE 1 0.00408268 4.08736e-06 ; scaled +P OE_ 1 0.00408268 4.08736e-06 ; scaled +P_ OE_ 1 0.00288689 2.8902e-06 ; scaled +P OW 1 0.006210824 7.645953e-06 +P_ OW 1 0.00439172 5.40651e-06 ; scaled +P OW_ 1 0.00439172 5.40651e-06 ; scaled +P_ OW_ 1 0.00310541 3.82298e-06 ; scaled +P N 1 0.005992304 7.174853e-06 +P_ N 1 0.0042372 5.07339e-06 ; scaled +P N_ 1 0.0042372 5.07339e-06 ; scaled +P_ N_ 1 0.00299615 3.58743e-06 ; scaled +P NT 1 0.005992304 7.174853e-06 +P_ NT 1 0.0042372 5.07339e-06 ; scaled +P NT_ 1 0.0042372 5.07339e-06 ; scaled +P_ NT_ 1 0.00299615 3.58743e-06 ; scaled +P NL 1 0.005992304 7.174853e-06 +P_ NL 1 0.0042372 5.07339e-06 ; scaled +P NL_ 1 0.0042372 5.07339e-06 ; scaled +P_ NL_ 1 0.00299615 3.58743e-06 ; scaled +P NR 1 0.005992304 8.672951e-06 +P_ NR 1 0.0042372 6.1327e-06 ; scaled +P NR_ 1 0.0042372 6.1327e-06 ; scaled +P_ NR_ 1 0.00299615 4.33648e-06 ; scaled +P NZ 1 0.005992304 7.174853e-06 +P_ NZ 1 0.0042372 5.07339e-06 ; scaled +P NZ_ 1 0.0042372 5.07339e-06 ; scaled +P_ NZ_ 1 0.00299615 3.58743e-06 ; scaled +P NE 1 0.005992304 7.174853e-06 +P_ NE 1 0.0042372 5.07339e-06 ; scaled +P NE_ 1 0.0042372 5.07339e-06 ; scaled +P_ NE_ 1 0.00299615 3.58743e-06 ; scaled +P C 1 0.005873332 1.0467842e-05 +P_ C 1 0.00415307 7.40188e-06 ; scaled +P C_ 1 0.00415307 7.40188e-06 ; scaled +P_ C_ 1 0.00293667 5.23392e-06 ; scaled +P CH0 1 0.005943744 6.750863e-05 +P_ CH0 1 0.00420286 4.77358e-05 ; scaled +P CH0_ 1 0.00420286 4.77358e-05 ; scaled +P_ CH0_ 1 0.00297187 3.37543e-05 ; scaled +P CH1 1 0.00945706 4.640335e-05 +P_ CH1 1 0.00668715 3.28121e-05 ; scaled +P CH1_ 1 0.00668715 3.28121e-05 ; scaled +P_ CH1_ 1 0.00472853 2.32017e-05 ; scaled +P CH2 1 0.010491388 2.7455708e-05 +P_ CH2 1 0.00741853 1.94141e-05 ; scaled +P CH2_ 1 0.00741853 1.94141e-05 ; scaled +P_ CH2_ 1 0.00524569 1.37279e-05 ; scaled +P CH3 1 0.01190327 2.4318182e-05 +P_ CH3 1 0.00841688 1.71956e-05 ; scaled +P CH3_ 1 0.00841688 1.71956e-05 ; scaled +P_ CH3_ 1 0.00595164 1.21591e-05 ; scaled +P CH4 1 0.01393672 2.7615882e-05 +P_ CH4 1 0.00985475 1.95274e-05 ; scaled +P CH4_ 1 0.00985475 1.95274e-05 ; scaled +P_ CH4_ 1 0.00696836 1.38079e-05 ; scaled +P CH2r 1 0.010396696 2.4954167e-05 +P_ CH2r 1 0.00735157 1.76453e-05 ; scaled +P CH2r_ 1 0.00735157 1.76453e-05 ; scaled +P_ CH2r_ 1 0.00519835 1.24771e-05 ; scaled +P CR1 1 0.00901395 1.8316368e-05 +P_ CR1 1 0.00637383 1.29516e-05 ; scaled +P CR1_ 1 0.00637383 1.29516e-05 ; scaled +P_ CR1_ 1 0.00450697 9.15818e-06 ; scaled +P HC 1 0.00111688 5.79453e-07 +P_ HC 1 0.000789753 4.09735e-07 ; scaled +P HC_ 1 0.000789753 4.09735e-07 ; scaled +P_ HC_ 1 0.00055844 2.89726e-07 ; scaled +P H 1 0 0 +P_ H 1 0 0 ; scaled +P H_ 1 0 0 ; scaled +P_ H_ 1 0 0 ; scaled +P DUM 1 0 0 +P_ DUM 1 0 0 ; scaled +P DUM_ 1 0 0 ; scaled +P_ DUM_ 1 0 0 ; scaled +P S 1 0.012130288 1.7034976e-05 +P_ S 1 0.00857741 1.20455e-05 ; scaled +P S_ 1 0.00857741 1.20455e-05 ; scaled +P_ S_ 1 0.00606514 8.51749e-06 ; scaled +P CU1+ 1 0.00248263 3.3726049e-07 +P_ CU1+ 1 0.00175548 2.38479e-07 ; scaled +P CU1+_ 1 0.00175548 2.38479e-07 ; scaled +P_ CU1+_ 1 0.00124131 1.6863e-07 ; scaled +P CU2+ 1 0.00248263 3.3726049e-07 +P_ CU2+ 1 0.00175548 2.38479e-07 ; scaled +P CU2+_ 1 0.00175548 2.38479e-07 ; scaled +P_ CU2+_ 1 0.00124131 1.6863e-07 ; scaled +P FE 1 0 0 +P_ FE 1 0 0 ; scaled +P FE_ 1 0 0 ; scaled +P_ FE_ 1 0 0 ; scaled +P ZN2+ 1 0.00248263 4.5772076e-07 +P_ ZN2+ 1 0.00175548 3.23657e-07 ; scaled +P ZN2+_ 1 0.00175548 3.23657e-07 ; scaled +P_ ZN2+_ 1 0.00124131 2.2886e-07 ; scaled +P MG2+ 1 0.000980912 2.7502818e-07 +P_ MG2+ 1 0.00069361 1.94474e-07 ; scaled +P MG2+_ 1 0.00069361 1.94474e-07 ; scaled +P_ MG2+_ 1 0.000490456 1.37514e-07 ; scaled +P CA2+ 1 0.00384838 3.3245527e-06 +P_ CA2+ 1 0.00272122 2.35081e-06 ; scaled +P CA2+_ 1 0.00272122 2.35081e-06 ; scaled +P_ CA2+_ 1 0.00192419 1.66228e-06 ; scaled +AR O 1 0.003764374 3.138e-06 +AR_ O 1 0.00266181 2.2189e-06 ; scaled +AR O_ 1 0.00266181 2.2189e-06 ; scaled +AR_ O_ 1 0.00188219 1.569e-06 ; scaled +AR OM 1 0.003764374 2.7021318e-06 +AR_ OM 1 0.00266181 1.9107e-06 ; scaled +AR OM_ 1 0.00266181 1.9107e-06 ; scaled +AR_ OM_ 1 0.00188219 1.35107e-06 ; scaled +AR OA 1 0.003764374 3.4518e-06 +AR_ OA 1 0.00266181 2.44079e-06 ; scaled +AR OA_ 1 0.00266181 2.44079e-06 ; scaled +AR_ OA_ 1 0.00188219 1.7259e-06 ; scaled +AR OE 1 0.003764374 3.4518e-06 +AR_ OE 1 0.00266181 2.44079e-06 ; scaled +AR OE_ 1 0.00266181 2.44079e-06 ; scaled +AR_ OE_ 1 0.00188219 1.7259e-06 ; scaled +AR OW 1 0.004049314 5.092974e-06 +AR_ OW 1 0.0028633 3.60128e-06 ; scaled +AR OW_ 1 0.0028633 3.60128e-06 ; scaled +AR_ OW_ 1 0.00202466 2.54649e-06 ; scaled +AR N 1 0.003906844 4.779174e-06 +AR_ N 1 0.00276256 3.37939e-06 ; scaled +AR N_ 1 0.00276256 3.37939e-06 ; scaled +AR_ N_ 1 0.00195342 2.38959e-06 ; scaled +AR NT 1 0.003906844 4.779174e-06 +AR_ NT 1 0.00276256 3.37939e-06 ; scaled +AR NT_ 1 0.00276256 3.37939e-06 ; scaled +AR_ NT_ 1 0.00195342 2.38959e-06 ; scaled +AR NL 1 0.003906844 4.779174e-06 +AR_ NL 1 0.00276256 3.37939e-06 ; scaled +AR NL_ 1 0.00276256 3.37939e-06 ; scaled +AR_ NL_ 1 0.00195342 2.38959e-06 ; scaled +AR NR 1 0.003906844 4.779174e-06 +AR_ NR 1 0.00276256 3.37939e-06 ; scaled +AR NR_ 1 0.00276256 3.37939e-06 ; scaled +AR_ NR_ 1 0.00195342 2.38959e-06 ; scaled +AR NZ 1 0.003906844 4.779174e-06 +AR_ NZ 1 0.00276256 3.37939e-06 ; scaled +AR NZ_ 1 0.00276256 3.37939e-06 ; scaled +AR_ NZ_ 1 0.00195342 2.38959e-06 ; scaled +AR NE 1 0.003906844 4.779174e-06 +AR_ NE 1 0.00276256 3.37939e-06 ; scaled +AR NE_ 1 0.00276256 3.37939e-06 ; scaled +AR_ NE_ 1 0.00195342 2.38959e-06 ; scaled +AR C 1 0.003829277 6.972636e-06 +AR_ C 1 0.00270771 4.9304e-06 ; scaled +AR C_ 1 0.00270771 4.9304e-06 ; scaled +AR_ C_ 1 0.00191464 3.48632e-06 ; scaled +AR CH0 1 0.003875184 4.496754e-05 +AR_ CH0 1 0.00274017 3.17969e-05 ; scaled +AR CH0_ 1 0.00274017 3.17969e-05 ; scaled +AR_ CH0_ 1 0.00193759 2.24838e-05 ; scaled +AR CH1 1 0.006165785 3.09093e-05 +AR_ CH1 1 0.00435987 2.18562e-05 ; scaled +AR CH1_ 1 0.00435987 2.18562e-05 ; scaled +AR_ CH1_ 1 0.00308289 1.54546e-05 ; scaled +AR CH2 1 0.006840143 1.8288264e-05 +AR_ CH2 1 0.00483671 1.29318e-05 ; scaled +AR CH2_ 1 0.00483671 1.29318e-05 ; scaled +AR_ CH2_ 1 0.00342007 9.14413e-06 ; scaled +AR CH3 1 0.0077606575 1.6198356e-05 +AR_ CH3 1 0.00548761 1.1454e-05 ; scaled +AR CH3_ 1 0.00548761 1.1454e-05 ; scaled +AR_ CH3_ 1 0.00388033 8.09918e-06 ; scaled +AR CH4 1 0.00908642 1.8394956e-05 +AR_ CH4 1 0.00642507 1.30072e-05 ; scaled +AR CH4_ 1 0.00642507 1.30072e-05 ; scaled +AR_ CH4_ 1 0.00454321 9.19748e-06 ; scaled +AR CH2r 1 0.006778406 1.6621986e-05 +AR_ CH2r 1 0.00479306 1.17535e-05 ; scaled +AR CH2r_ 1 0.00479306 1.17535e-05 ; scaled +AR_ CH2r_ 1 0.0033892 8.31099e-06 ; scaled +AR CR1 1 0.0058768875 1.2200544e-05 +AR_ CR1 1 0.00415559 8.62709e-06 ; scaled +AR CR1_ 1 0.00415559 8.62709e-06 ; scaled +AR_ CR1_ 1 0.00293844 6.10027e-06 ; scaled +AR HC 1 0.00072818 3.85974e-07 +AR_ HC 1 0.000514901 2.72925e-07 ; scaled +AR HC_ 1 0.000514901 2.72925e-07 ; scaled +AR_ HC_ 1 0.00036409 1.92987e-07 ; scaled +AR H 1 0 0 +AR_ H 1 0 0 ; scaled +AR H_ 1 0 0 ; scaled +AR_ H_ 1 0 0 ; scaled +AR DUM 1 0 0 +AR_ DUM 1 0 0 ; scaled +AR DUM_ 1 0 0 ; scaled +AR_ DUM_ 1 0 0 ; scaled +AR S 1 0.007908668 1.1347008e-05 +AR_ S 1 0.00559227 8.02355e-06 ; scaled +AR S_ 1 0.00559227 8.02355e-06 ; scaled +AR_ S_ 1 0.00395433 5.6735e-06 ; scaled +AR CU1+ 1 0.0016186175 2.2464942e-07 +AR_ CU1+ 1 0.00114454 1.58851e-07 ; scaled +AR CU1+_ 1 0.00114454 1.58851e-07 ; scaled +AR_ CU1+_ 1 0.000809309 1.12325e-07 ; scaled +AR CU2+ 1 0.0016186175 2.2464942e-07 +AR_ CU2+ 1 0.00114454 1.58851e-07 ; scaled +AR CU2+_ 1 0.00114454 1.58851e-07 ; scaled +AR_ CU2+_ 1 0.000809309 1.12325e-07 ; scaled +AR FE 1 0 0 +AR_ FE 1 0 0 ; scaled +AR FE_ 1 0 0 ; scaled +AR_ FE_ 1 0 0 ; scaled +AR ZN2+ 1 0.0016186175 3.0488808e-07 +AR_ ZN2+ 1 0.00114454 2.15588e-07 ; scaled +AR ZN2+_ 1 0.00114454 2.15588e-07 ; scaled +AR_ ZN2+_ 1 0.000809309 1.52444e-07 ; scaled +AR MG2+ 1 0.000639532 1.8319644e-07 +AR_ MG2+ 1 0.000452217 1.29539e-07 ; scaled +AR MG2+_ 1 0.000452217 1.29539e-07 ; scaled +AR_ MG2+_ 1 0.000319766 9.15982e-08 ; scaled +AR CA2+ 1 0.002509055 2.2144866e-06 +AR_ CA2+ 1 0.00177417 1.56588e-06 ; scaled +AR CA2+_ 1 0.00177417 1.56588e-06 ; scaled +AR_ CA2+_ 1 0.00125453 1.10724e-06 ; scaled +AR P 1 0.00960881 1.4783118e-05 +AR_ P 1 0.00679445 1.04532e-05 ; scaled +AR P_ 1 0.00679445 1.04532e-05 ; scaled +AR_ P_ 1 0.00480441 7.39156e-06 ; scaled +F O 1 0.0016322592 8.722e-07 +F_ O 1 0.00115418 6.16739e-07 ; scaled +F O_ 1 0.00115418 6.16739e-07 ; scaled +F_ O_ 1 0.00081613 4.361e-07 ; scaled +F OM 1 0.0016322592 7.5105142e-07 +F_ OM 1 0.00115418 5.31074e-07 ; scaled +F OM_ 1 0.00115418 5.31074e-07 ; scaled +F_ OM_ 1 0.00081613 3.75526e-07 ; scaled +F OA 1 0.0016322592 1.505529e-06 +F_ OA 1 0.00115418 1.06457e-06 ; scaled +F OA_ 1 0.00115418 1.06457e-06 ; scaled +F_ OA_ 1 0.00081613 7.52764e-07 ; scaled +F OE 1 0.0016322592 9.5942e-07 +F_ OE 1 0.00115418 6.78412e-07 ; scaled +F OE_ 1 0.00115418 6.78412e-07 ; scaled +F_ OE_ 1 0.00081613 4.7971e-07 ; scaled +F OW 1 0.0017558112 1.991421e-06 +F_ OW 1 0.00124155 1.40815e-06 ; scaled +F OW_ 1 0.00124155 1.40815e-06 ; scaled +F_ OW_ 1 0.000877906 9.95711e-07 ; scaled +F N 1 0.0016940352 2.384061e-06 +F_ N 1 0.00119786 1.68579e-06 ; scaled +F N_ 1 0.00119786 1.68579e-06 ; scaled +F_ N_ 1 0.000847018 1.19203e-06 ; scaled +F NT 1 0.0016940352 2.76075e-06 +F_ NT 1 0.00119786 1.95215e-06 ; scaled +F NT_ 1 0.00119786 1.95215e-06 ; scaled +F_ NT_ 1 0.000847018 1.38038e-06 ; scaled +F NL 1 0.0016940352 3.764436e-06 +F_ NL 1 0.00119786 2.66186e-06 ; scaled +F NL_ 1 0.00119786 2.66186e-06 ; scaled +F_ NL_ 1 0.000847018 1.88222e-06 ; scaled +F NR 1 0.0016940352 2.258907e-06 +F_ NR 1 0.00119786 1.59729e-06 ; scaled +F NR_ 1 0.00119786 1.59729e-06 ; scaled +F_ NR_ 1 0.000847018 1.12945e-06 ; scaled +F NZ 1 0.0016940352 2.635596e-06 +F_ NZ 1 0.00119786 1.86365e-06 ; scaled +F NZ_ 1 0.00119786 1.86365e-06 ; scaled +F_ NZ_ 1 0.000847018 1.3178e-06 ; scaled +F NE 1 0.0016940352 2.434368e-06 +F_ NE 1 0.00119786 1.72136e-06 ; scaled +F NE_ 1 0.00119786 1.72136e-06 ; scaled +F_ NE_ 1 0.000847018 1.21718e-06 ; scaled +F C 1 0.0016604016 1.9380284e-06 +F_ C 1 0.00117408 1.37039e-06 ; scaled +F C_ 1 0.00117408 1.37039e-06 ; scaled +F_ C_ 1 0.000830201 9.69014e-07 ; scaled +F CH0 1 0.0016803072 1.2498626e-05 +F_ CH0 1 0.00118816 8.83786e-06 ; scaled +F CH0_ 1 0.00118816 8.83786e-06 ; scaled +F_ CH0_ 1 0.000840154 6.24931e-06 ; scaled +F CH1 1 0.002673528 8.59117e-06 +F_ CH1 1 0.00189047 6.07487e-06 ; scaled +F CH1_ 1 0.00189047 6.07487e-06 ; scaled +F_ CH1_ 1 0.00133676 4.29558e-06 ; scaled +F CH2 1 0.0029659344 5.0831816e-06 +F_ CH2 1 0.00209723 3.59435e-06 ; scaled +F CH2_ 1 0.00209723 3.59435e-06 ; scaled +F_ CH2_ 1 0.00148297 2.54159e-06 ; scaled +F CH3 1 0.003365076 4.5022964e-06 +F_ CH3 1 0.00237947 3.1836e-06 ; scaled +F CH3_ 1 0.00237947 3.1836e-06 ; scaled +F_ CH3_ 1 0.00168254 2.25115e-06 ; scaled +F CH4 1 0.003939936 5.1128364e-06 +F_ CH4 1 0.00278596 3.61532e-06 ; scaled +F CH4_ 1 0.00278596 3.61532e-06 ; scaled +F_ CH4_ 1 0.00196997 2.55642e-06 ; scaled +F CH2r 1 0.0029391648 4.6200434e-06 +F_ CH2r 1 0.0020783 3.26686e-06 ; scaled +F CH2r_ 1 0.0020783 3.26686e-06 ; scaled +F_ CH2r_ 1 0.00146958 2.31002e-06 ; scaled +F CR1 1 0.00254826 3.3911136e-06 +F_ CR1 1 0.00180189 2.39788e-06 ; scaled +F CR1_ 1 0.00180189 2.39788e-06 ; scaled +F_ CR1_ 1 0.00127413 1.69556e-06 ; scaled +F HC 1 0.000315744 1.072806e-07 +F_ HC 1 0.000223265 7.58588e-08 ; scaled +F HC_ 1 0.000223265 7.58588e-08 ; scaled +F_ HC_ 1 0.000157872 5.36403e-08 ; scaled +F H 1 0 0 +F_ H 1 0 0 ; scaled +F H_ 1 0 0 ; scaled +F_ H_ 1 0 0 ; scaled +F DUM 1 0 0 +F_ DUM 1 0 0 ; scaled +F DUM_ 1 0 0 ; scaled +F_ DUM_ 1 0 0 ; scaled +F S 1 0.0034292544 3.1538752e-06 +F_ S 1 0.00242485 2.23013e-06 ; scaled +F S_ 1 0.00242485 2.23013e-06 ; scaled +F_ S_ 1 0.00171463 1.57694e-06 ; scaled +F CU1+ 1 0.000701844 2.76075e-07 +F_ CU1+ 1 0.000496279 1.95215e-07 ; scaled +F CU1+_ 1 0.000496279 1.95215e-07 ; scaled +F_ CU1+_ 1 0.000350922 1.38037e-07 ; scaled +F CU2+ 1 0.000701844 5.019657e-07 +F_ CU2+ 1 0.000496279 3.54943e-07 ; scaled +F CU2+_ 1 0.000496279 3.54943e-07 ; scaled +F_ CU2+_ 1 0.000350922 2.50983e-07 ; scaled +F FE 1 0 0 +F_ FE 1 0 0 ; scaled +F FE_ 1 0 0 ; scaled +F_ FE_ 1 0 0 ; scaled +F ZN2+ 1 0.000701844 1.1921532e-07 +F_ ZN2+ 1 0.000496279 8.4298e-08 ; scaled +F ZN2+_ 1 0.000496279 8.4298e-08 ; scaled +F_ ZN2+_ 1 0.000350922 5.96077e-08 ; scaled +F MG2+ 1 0.0002773056 7.163226e-08 +F_ MG2+ 1 0.000196085 5.06517e-08 ; scaled +F MG2+_ 1 0.000196085 5.06517e-08 ; scaled +F_ MG2+_ 1 0.000138653 3.58161e-08 ; scaled +F CA2+ 1 0.001087944 8.658939e-07 +F_ CA2+ 1 0.000769293 6.12279e-07 ; scaled +F CA2+_ 1 0.000769293 6.12279e-07 ; scaled +F_ CA2+_ 1 0.000543972 4.32947e-07 ; scaled +F P 1 0.004166448 5.780397e-06 +F_ P 1 0.00294612 4.08736e-06 ; scaled +F P_ 1 0.00294612 4.08736e-06 ; scaled +F_ P_ 1 0.00208322 2.8902e-06 ; scaled +F AR 1 0.002716428 2.7369636e-06 +F_ AR 1 0.0019208 1.93533e-06 ; scaled +F AR_ 1 0.0019208 1.93533e-06 ; scaled +F_ AR_ 1 0.00135821 1.36848e-06 ; scaled +CL O 1 0.0044525672 3.911e-06 +CL_ O 1 0.00314844 2.76549e-06 ; scaled +CL O_ 1 0.00314844 2.76549e-06 ; scaled +CL_ O_ 1 0.00222628 1.9555e-06 ; scaled +CL OM 1 0.0044525672 3.3677621e-06 +CL_ OM 1 0.00314844 2.38137e-06 ; scaled +CL OM_ 1 0.00314844 2.38137e-06 ; scaled +CL_ OM_ 1 0.00222628 1.68388e-06 ; scaled +CL OA 1 0.0044525672 4.798797e-06 +CL_ OA 1 0.00314844 3.39326e-06 ; scaled +CL OA_ 1 0.00314844 3.39326e-06 ; scaled +CL_ OA_ 1 0.00222628 2.3994e-06 ; scaled +CL OE 1 0.0044525672 4.3021e-06 +CL_ OE 1 0.00314844 3.04204e-06 ; scaled +CL OE_ 1 0.00314844 3.04204e-06 ; scaled +CL_ OE_ 1 0.00222628 2.15105e-06 ; scaled +CL OW 1 0.0047895992 6.347553e-06 +CL_ OW 1 0.00338676 4.4884e-06 ; scaled +CL OW_ 1 0.00338676 4.4884e-06 ; scaled +CL_ OW_ 1 0.0023948 3.17378e-06 ; scaled +CL N 1 0.0046210832 7.599073e-06 +CL_ N 1 0.0032676 5.37336e-06 ; scaled +CL N_ 1 0.0032676 5.37336e-06 ; scaled +CL_ N_ 1 0.00231054 3.79954e-06 ; scaled +CL NT 1 0.0046210832 8.79975e-06 +CL_ NT 1 0.0032676 6.22236e-06 ; scaled +CL NT_ 1 0.0032676 6.22236e-06 ; scaled +CL_ NT_ 1 0.00231054 4.39987e-06 ; scaled +CL NL 1 0.0046210832 1.1998948e-05 +CL_ NL 1 0.0032676 8.48454e-06 ; scaled +CL NL_ 1 0.0032676 8.48454e-06 ; scaled +CL_ NL_ 1 0.00231054 5.99947e-06 ; scaled +CL NR 1 0.0046210832 7.200151e-06 +CL_ NR 1 0.0032676 5.09128e-06 ; scaled +CL NR_ 1 0.0032676 5.09128e-06 ; scaled +CL_ NR_ 1 0.00231054 3.60008e-06 ; scaled +CL NZ 1 0.0046210832 8.400828e-06 +CL_ NZ 1 0.0032676 5.94028e-06 ; scaled +CL NZ_ 1 0.0032676 5.94028e-06 ; scaled +CL_ NZ_ 1 0.00231054 4.20041e-06 ; scaled +CL NE 1 0.0046210832 7.759424e-06 +CL_ NE 1 0.0032676 5.48674e-06 ; scaled +CL NE_ 1 0.0032676 5.48674e-06 ; scaled +CL_ NE_ 1 0.00231054 3.87971e-06 ; scaled +CL C 1 0.0045293356 8.690242e-06 +CL_ C 1 0.00320272 6.14493e-06 ; scaled +CL C_ 1 0.00320272 6.14493e-06 ; scaled +CL_ C_ 1 0.00226467 4.34512e-06 ; scaled +CL CH0 1 0.0045836352 5.604463e-05 +CL_ CH0 1 0.00324112 3.96295e-05 ; scaled +CL CH0_ 1 0.00324112 3.96295e-05 ; scaled +CL_ CH0_ 1 0.00229182 2.80223e-05 ; scaled +CL CH1 1 0.007292998 3.852335e-05 +CL_ CH1 1 0.00515693 2.72401e-05 ; scaled +CL CH1_ 1 0.00515693 2.72401e-05 ; scaled +CL_ CH1_ 1 0.0036465 1.92617e-05 ; scaled +CL CH2 1 0.0080906404 2.2793308e-05 +CL_ CH2 1 0.00572095 1.61173e-05 ; scaled +CL CH2_ 1 0.00572095 1.61173e-05 ; scaled +CL_ CH2_ 1 0.00404532 1.13967e-05 ; scaled +CL CH3 1 0.009179441 2.0188582e-05 +CL_ CH3 1 0.00649084 1.42755e-05 ; scaled +CL CH3_ 1 0.00649084 1.42755e-05 ; scaled +CL_ CH3_ 1 0.00458972 1.00943e-05 ; scaled +CL CH4 1 0.010747576 2.2926282e-05 +CL_ CH4 1 0.00759968 1.62113e-05 ; scaled +CL CH4_ 1 0.00759968 1.62113e-05 ; scaled +CL_ CH4_ 1 0.00537379 1.14631e-05 ; scaled +CL CH2r 1 0.0080176168 2.0716567e-05 +CL_ CH2r 1 0.00566931 1.46488e-05 ; scaled +CL CH2r_ 1 0.00566931 1.46488e-05 ; scaled +CL_ CH2r_ 1 0.00400881 1.03583e-05 ; scaled +CL CR1 1 0.006951285 1.5205968e-05 +CL_ CR1 1 0.0049153 1.07522e-05 ; scaled +CL CR1_ 1 0.0049153 1.07522e-05 ; scaled +CL_ CR1_ 1 0.00347564 7.60298e-06 ; scaled +CL HC 1 0.000861304 4.81053e-07 +CL_ HC 1 0.000609034 3.40156e-07 ; scaled +CL HC_ 1 0.000609034 3.40156e-07 ; scaled +CL_ HC_ 1 0.000430652 2.40527e-07 ; scaled +CL H 1 0 0 +CL_ H 1 0 0 ; scaled +CL H_ 1 0 0 ; scaled +CL_ H_ 1 0 0 ; scaled +CL DUM 1 0 0 +CL_ DUM 1 0 0 ; scaled +CL DUM_ 1 0 0 ; scaled +CL_ DUM_ 1 0 0 ; scaled +CL S 1 0.0093545104 1.4142176e-05 +CL_ S 1 0.00661464 1e-05 ; scaled +CL S_ 1 0.00661464 1e-05 ; scaled +CL_ S_ 1 0.00467726 7.07109e-06 ; scaled +CL CU1+ 1 0.001914529 8.79975e-07 +CL_ CU1+ 1 0.00135378 6.22236e-07 ; scaled +CL CU1+_ 1 0.00135378 6.22236e-07 ; scaled +CL_ CU1+_ 1 0.000957265 4.39987e-07 ; scaled +CL CU2+ 1 0.001914529 1.5999901e-06 +CL_ CU2+ 1 0.00135378 1.13136e-06 ; scaled +CL CU2+_ 1 0.00135378 1.13136e-06 ; scaled +CL_ CU2+_ 1 0.000957265 7.99995e-07 ; scaled +CL FE 1 0 0 +CL_ FE 1 0 0 ; scaled +CL FE_ 1 0 0 ; scaled +CL_ FE_ 1 0 0 ; scaled +CL ZN2+ 1 0.001914529 3.7999276e-07 +CL_ ZN2+ 1 0.00135378 2.68695e-07 ; scaled +CL ZN2+_ 1 0.00135378 2.68695e-07 ; scaled +CL_ ZN2+_ 1 0.000957265 1.89996e-07 ; scaled +CL MG2+ 1 0.0007564496 2.2832418e-07 +CL_ MG2+ 1 0.000534891 1.6145e-07 ; scaled +CL MG2+_ 1 0.000534891 1.6145e-07 ; scaled +CL_ MG2+_ 1 0.000378225 1.14162e-07 ; scaled +CL CA2+ 1 0.002967754 2.7599927e-06 +CL_ CA2+ 1 0.00209852 1.95161e-06 ; scaled +CL CA2+_ 1 0.00209852 1.95161e-06 ; scaled +CL_ CA2+_ 1 0.00148388 1.38e-06 ; scaled +CL P 1 0.011365468 1.8424721e-05 +CL_ P 1 0.0080366 1.30282e-05 ; scaled +CL P_ 1 0.0080366 1.30282e-05 ; scaled +CL_ P_ 1 0.00568273 9.21236e-06 ; scaled +CL AR 1 0.007410023 1.2272718e-05 +CL_ AR 1 0.00523968 8.67812e-06 ; scaled +CL AR_ 1 0.00523968 8.67812e-06 ; scaled +CL_ AR_ 1 0.00370501 6.13636e-06 ; scaled +CL F 1 0.0032130384 3.4111742e-06 +CL_ F 1 0.00227196 2.41206e-06 ; scaled +CL F_ 1 0.00227196 2.41206e-06 ; scaled +CL_ F_ 1 0.00160652 1.70559e-06 ; scaled +BR O 1 0.007909228 8.092e-06 +BR_ O 1 0.00559267 5.72191e-06 ; scaled +BR O_ 1 0.00559267 5.72191e-06 ; scaled +BR_ O_ 1 0.00395461 4.046e-06 ; scaled +BR OM 1 0.007909228 6.9680212e-06 +BR_ OM 1 0.00559267 4.92714e-06 ; scaled +BR OM_ 1 0.00559267 4.92714e-06 ; scaled +BR_ OM_ 1 0.00395461 3.48401e-06 ; scaled +BR OA 1 0.007909228 9.928884e-06 +BR_ OA 1 0.00559267 7.02078e-06 ; scaled +BR OA_ 1 0.00559267 7.02078e-06 ; scaled +BR_ OA_ 1 0.00395461 4.96444e-06 ; scaled +BR OE 1 0.007909228 8.9012e-06 +BR_ OE 1 0.00559267 6.2941e-06 ; scaled +BR OE_ 1 0.00559267 6.2941e-06 ; scaled +BR_ OE_ 1 0.00395461 4.4506e-06 ; scaled +BR OW 1 0.008507908 1.3133316e-05 +BR_ OW 1 0.006016 9.28666e-06 ; scaled +BR OW_ 1 0.006016 9.28666e-06 ; scaled +BR_ OW_ 1 0.00425395 6.56666e-06 ; scaled +BR N 1 0.008208568 1.5722756e-05 +BR_ N 1 0.00580433 1.11177e-05 ; scaled +BR N_ 1 0.00580433 1.11177e-05 ; scaled +BR_ N_ 1 0.00410428 7.86138e-06 ; scaled +BR NT 1 0.008208568 1.8207e-05 +BR_ NT 1 0.00580433 1.28743e-05 ; scaled +BR NT_ 1 0.00580433 1.28743e-05 ; scaled +BR_ NT_ 1 0.00410428 9.1035e-06 ; scaled +BR NL 1 0.008208568 2.4826256e-05 +BR_ NL 1 0.00580433 1.75548e-05 ; scaled +BR NL_ 1 0.00580433 1.75548e-05 ; scaled +BR_ NL_ 1 0.00410428 1.24131e-05 ; scaled +BR NR 1 0.008208568 1.4897372e-05 +BR_ NR 1 0.00580433 1.0534e-05 ; scaled +BR NR_ 1 0.00580433 1.0534e-05 ; scaled +BR_ NR_ 1 0.00410428 7.44869e-06 ; scaled +BR NZ 1 0.008208568 1.7381616e-05 +BR_ NZ 1 0.00580433 1.22907e-05 ; scaled +BR NZ_ 1 0.00580433 1.22907e-05 ; scaled +BR_ NZ_ 1 0.00410428 8.69081e-06 ; scaled +BR NE 1 0.008208568 1.6054528e-05 +BR_ NE 1 0.00580433 1.13523e-05 ; scaled +BR NE_ 1 0.00580433 1.13523e-05 ; scaled +BR_ NE_ 1 0.00410428 8.02726e-06 ; scaled +BR C 1 0.008045594 1.7980424e-05 +BR_ C 1 0.00568909 1.27141e-05 ; scaled +BR C_ 1 0.00568909 1.27141e-05 ; scaled +BR_ C_ 1 0.0040228 8.99021e-06 ; scaled +BR CH0 1 0.008142048 0.00011595836 +BR_ CH0 1 0.0057573 8.19949e-05 ; scaled +BR CH0_ 1 0.0057573 8.19949e-05 ; scaled +BR_ CH0_ 1 0.00407102 5.79792e-05 ; scaled +BR CH1 1 0.01295477 7.97062e-05 +BR_ CH1 1 0.00916041 5.63608e-05 ; scaled +BR CH1_ 1 0.00916041 5.63608e-05 ; scaled +BR_ CH1_ 1 0.00647738 3.98531e-05 ; scaled +BR CH2 1 0.014371646 4.7160176e-05 +BR_ CH2 1 0.0101623 3.33473e-05 ; scaled +BR CH2_ 1 0.0101623 3.33473e-05 ; scaled +BR_ CH2_ 1 0.00718582 2.35801e-05 ; scaled +BR CH3 1 0.016305715 4.1770904e-05 +BR_ CH3 1 0.0115299 2.95365e-05 ; scaled +BR CH3_ 1 0.0115299 2.95365e-05 ; scaled +BR_ CH3_ 1 0.00815286 2.08855e-05 ; scaled +BR CH4 1 0.01909124 4.7435304e-05 +BR_ CH4 1 0.0134995 3.35418e-05 ; scaled +BR CH4_ 1 0.0134995 3.35418e-05 ; scaled +BR_ CH4_ 1 0.00954562 2.37177e-05 ; scaled +BR CH2r 1 0.014241932 4.2863324e-05 +BR_ CH2r 1 0.0100706 3.03089e-05 ; scaled +BR CH2r_ 1 0.0100706 3.03089e-05 ; scaled +BR_ CH2r_ 1 0.00712097 2.14317e-05 ; scaled +BR CR1 1 0.012347775 3.1461696e-05 +BR_ CR1 1 0.0087312 2.22468e-05 ; scaled +BR CR1_ 1 0.0087312 2.22468e-05 ; scaled +BR_ CR1_ 1 0.00617389 1.57308e-05 ; scaled +BR HC 1 0.00152996 9.95316e-07 +BR_ HC 1 0.00108185 7.03795e-07 ; scaled +BR HC_ 1 0.00108185 7.03795e-07 ; scaled +BR_ HC_ 1 0.00076498 4.97658e-07 ; scaled +BR H 1 0 0 +BR_ H 1 0 0 ; scaled +BR H_ 1 0 0 ; scaled +BR_ H_ 1 0 0 ; scaled +BR DUM 1 0 0 +BR_ DUM 1 0 0 ; scaled +BR DUM_ 1 0 0 ; scaled +BR_ DUM_ 1 0 0 ; scaled +BR S 1 0.016616696 2.9260672e-05 +BR_ S 1 0.0117498 2.06904e-05 ; scaled +BR S_ 1 0.0117498 2.06904e-05 ; scaled +BR_ S_ 1 0.00830835 1.46303e-05 ; scaled +BR CU1+ 1 0.003400835 1.8207e-06 +BR_ CU1+ 1 0.00240475 1.28743e-06 ; scaled +BR CU1+_ 1 0.00240475 1.28743e-06 ; scaled +BR_ CU1+_ 1 0.00170042 9.1035e-07 ; scaled +BR CU2+ 1 0.003400835 3.3104372e-06 +BR_ CU2+ 1 0.00240475 2.34083e-06 ; scaled +BR CU2+_ 1 0.00240475 2.34083e-06 ; scaled +BR_ CU2+_ 1 0.00170042 1.65522e-06 ; scaled +BR FE 1 0 0 +BR_ FE 1 0 0 ; scaled +BR FE_ 1 0 0 ; scaled +BR_ FE_ 1 0 0 ; scaled +BR ZN2+ 1 0.003400835 7.8621872e-07 +BR_ ZN2+ 1 0.00240475 5.55941e-07 ; scaled +BR ZN2+_ 1 0.00240475 5.55941e-07 ; scaled +BR_ ZN2+_ 1 0.00170042 3.93109e-07 ; scaled +BR MG2+ 1 0.001343704 4.7241096e-07 +BR_ MG2+ 1 0.000950142 3.34045e-07 ; scaled +BR MG2+_ 1 0.000950142 3.34045e-07 ; scaled +BR_ MG2+_ 1 0.000671852 2.36205e-07 ; scaled +BR CA2+ 1 0.00527171 5.7105244e-06 +BR_ CA2+ 1 0.00372766 4.03795e-06 ; scaled +BR CA2+_ 1 0.00372766 4.03795e-06 ; scaled +BR_ CA2+_ 1 0.00263585 2.85526e-06 ; scaled +BR P 1 0.02018882 3.8121412e-05 +BR_ P 1 0.0142757 2.69559e-05 ; scaled +BR P_ 1 0.0142757 2.69559e-05 ; scaled +BR_ P_ 1 0.0100944 1.90607e-05 ; scaled +BR AR 1 0.013162645 2.5392696e-05 +BR_ AR 1 0.0093074 1.79553e-05 ; scaled +BR AR_ 1 0.0093074 1.79553e-05 ; scaled +BR_ AR_ 1 0.00658132 1.26963e-05 ; scaled +BR F 1 0.005707416 7.0578424e-06 +BR_ F 1 0.00403575 4.99065e-06 ; scaled +BR F_ 1 0.00403575 4.99065e-06 ; scaled +BR_ F_ 1 0.00285371 3.52892e-06 ; scaled +BR CL 1 0.015569006 3.1647812e-05 +BR_ CL 1 0.0110089 2.23784e-05 ; scaled +BR CL_ 1 0.0110089 2.23784e-05 ; scaled +BR_ CL_ 1 0.0077845 1.58239e-05 ; scaled +CMet O 1 0.0044806276 4.4e-06 +CMet_ O 1 0.00316828 3.11127e-06 ; scaled +CMet O_ 1 0.00316828 3.11127e-06 ; scaled +CMet_ O_ 1 0.00224031 2.2e-06 ; scaled +CMet OM 1 0.0044806276 3.78884e-06 +CMet_ OM 1 0.00316828 2.67911e-06 ; scaled +CMet OM_ 1 0.00316828 2.67911e-06 ; scaled +CMet_ OM_ 1 0.00224031 1.89442e-06 ; scaled +CMet OA 1 0.0044806276 4.84e-06 +CMet_ OA 1 0.00316828 3.4224e-06 ; scaled +CMet OA_ 1 0.00316828 3.4224e-06 ; scaled +CMet_ OA_ 1 0.00224031 2.42e-06 ; scaled +CMet OE 1 0.0044806276 4.84e-06 +CMet_ OE 1 0.00316828 3.4224e-06 ; scaled +CMet OE_ 1 0.00316828 3.4224e-06 ; scaled +CMet_ OE_ 1 0.00224031 2.42e-06 ; scaled +CMet OW 1 0.0048197836 7.1412e-06 +CMet_ OW 1 0.0034081 5.04959e-06 ; scaled +CMet OW_ 1 0.0034081 5.04959e-06 ; scaled +CMet_ OW_ 1 0.00240989 3.5706e-06 ; scaled +CMet N 1 0.0046502056 6.7012e-06 +CMet_ N 1 0.00328819 4.73846e-06 ; scaled +CMet N_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ N_ 1 0.0023251 3.3506e-06 ; scaled +CMet NT 1 0.0046502056 6.7012e-06 +CMet_ NT 1 0.00328819 4.73846e-06 ; scaled +CMet NT_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NT_ 1 0.0023251 3.3506e-06 ; scaled +CMet NL 1 0.0046502056 6.7012e-06 +CMet_ NL 1 0.00328819 4.73846e-06 ; scaled +CMet NL_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NL_ 1 0.0023251 3.3506e-06 ; scaled +CMet NR 1 0.0046502056 6.7012e-06 +CMet_ NR 1 0.00328819 4.73846e-06 ; scaled +CMet NR_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NR_ 1 0.0023251 3.3506e-06 ; scaled +CMet NZ 1 0.0046502056 6.7012e-06 +CMet_ NZ 1 0.00328819 4.73846e-06 ; scaled +CMet NZ_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NZ_ 1 0.0023251 3.3506e-06 ; scaled +CMet NE 1 0.0046502056 6.7012e-06 +CMet_ NE 1 0.00328819 4.73846e-06 ; scaled +CMet NE_ 1 0.00328819 4.73846e-06 ; scaled +CMet_ NE_ 1 0.0023251 3.3506e-06 ; scaled +CMet C 1 0.0045578798 9.7768e-06 +CMet_ C 1 0.00322291 6.91324e-06 ; scaled +CMet C_ 1 0.00322291 6.91324e-06 ; scaled +CMet_ C_ 1 0.00227894 4.8884e-06 ; scaled +CMet CH0 1 0.0046125216 6.3052e-05 +CMet_ CH0 1 0.00326155 4.45845e-05 ; scaled +CMet CH0_ 1 0.00326155 4.45845e-05 ; scaled +CMet_ CH0_ 1 0.00230626 3.1526e-05 ; scaled +CMet CH1 1 0.007338959 4.334e-05 +CMet_ CH1 1 0.00518943 3.0646e-05 ; scaled +CMet CH1_ 1 0.00518943 3.0646e-05 ; scaled +CMet_ CH1_ 1 0.00366948 2.167e-05 ; scaled +CMet CH2 1 0.0081416282 2.56432e-05 +CMet_ CH2 1 0.005757 1.81325e-05 ; scaled +CMet CH2_ 1 0.005757 1.81325e-05 ; scaled +CMet_ CH2_ 1 0.00407081 1.28216e-05 ; scaled +CMet CH3 1 0.0092372905 2.27128e-05 +CMet_ CH3 1 0.00653175 1.60604e-05 ; scaled +CMet CH3_ 1 0.00653175 1.60604e-05 ; scaled +CMet_ CH3_ 1 0.00461865 1.13564e-05 ; scaled +CMet CH4 1 0.010815308 2.57928e-05 +CMet_ CH4 1 0.00764758 1.82383e-05 ; scaled +CMet CH4_ 1 0.00764758 1.82383e-05 ; scaled +CMet_ CH4_ 1 0.00540765 1.28964e-05 ; scaled +CMet CH2r 1 0.0080681444 2.33068e-05 +CMet_ CH2r 1 0.00570504 1.64804e-05 ; scaled +CMet CH2r_ 1 0.00570504 1.64804e-05 ; scaled +CMet_ CH2r_ 1 0.00403407 1.16534e-05 ; scaled +CMet CR1 1 0.0069950925 1.71072e-05 +CMet_ CR1 1 0.00494628 1.20966e-05 ; scaled +CMet CR1_ 1 0.00494628 1.20966e-05 ; scaled +CMet_ CR1_ 1 0.00349755 8.5536e-06 ; scaled +CMet HC 1 0.000866732 5.412e-07 +CMet_ HC 1 0.000612872 3.82686e-07 ; scaled +CMet HC_ 1 0.000612872 3.82686e-07 ; scaled +CMet_ HC_ 1 0.000433366 2.706e-07 ; scaled +CMet H 1 0 0 +CMet_ H 1 0 0 ; scaled +CMet H_ 1 0 0 ; scaled +CMet_ H_ 1 0 0 ; scaled +CMet DUM 1 0 0 +CMet_ DUM 1 0 0 ; scaled +CMet DUM_ 1 0 0 ; scaled +CMet_ DUM_ 1 0 0 ; scaled +CMet S 1 0.0094134632 1.59104e-05 +CMet_ S 1 0.00665632 1.12504e-05 ; scaled +CMet S_ 1 0.00665632 1.12504e-05 ; scaled +CMet_ S_ 1 0.00470673 7.9552e-06 ; scaled +CMet CU1+ 1 0.0019265945 3.14996e-07 +CMet_ CU1+ 1 0.00136231 2.22736e-07 ; scaled +CMet CU1+_ 1 0.00136231 2.22736e-07 ; scaled +CMet_ CU1+_ 1 0.000963297 1.57498e-07 ; scaled +CMet CU2+ 1 0.0019265945 3.14996e-07 +CMet_ CU2+ 1 0.00136231 2.22736e-07 ; scaled +CMet CU2+_ 1 0.00136231 2.22736e-07 ; scaled +CMet_ CU2+_ 1 0.000963297 1.57498e-07 ; scaled +CMet FE 1 0 0 +CMet_ FE 1 0 0 ; scaled +CMet FE_ 1 0 0 ; scaled +CMet_ FE_ 1 0 0 ; scaled +CMet ZN2+ 1 0.0019265945 4.27504e-07 +CMet_ ZN2+ 1 0.00136231 3.02291e-07 ; scaled +CMet ZN2+_ 1 0.00136231 3.02291e-07 ; scaled +CMet_ ZN2+_ 1 0.000963297 2.13752e-07 ; scaled +CMet MG2+ 1 0.0007612168 2.56872e-07 +CMet_ MG2+ 1 0.000538262 1.81636e-07 ; scaled +CMet MG2+_ 1 0.000538262 1.81636e-07 ; scaled +CMet_ MG2+_ 1 0.000380608 1.28436e-07 ; scaled +CMet CA2+ 1 0.002986457 3.10508e-06 +CMet_ CA2+ 1 0.00211174 2.19562e-06 ; scaled +CMet CA2+_ 1 0.00211174 2.19562e-06 ; scaled +CMet_ CA2+_ 1 0.00149323 1.55254e-06 ; scaled +CMet P 1 0.011437094 2.07284e-05 +CMet_ P 1 0.00808725 1.46572e-05 ; scaled +CMet P_ 1 0.00808725 1.46572e-05 ; scaled +CMet_ P_ 1 0.00571855 1.03642e-05 ; scaled +CMet AR 1 0.0074567215 1.38072e-05 +CMet_ AR 1 0.0052727 9.76316e-06 ; scaled +CMet AR_ 1 0.0052727 9.76316e-06 ; scaled +CMet_ AR_ 1 0.00372836 6.9036e-06 ; scaled +CMet F 1 0.0032332872 3.83768e-06 +CMet_ F 1 0.00228628 2.71365e-06 ; scaled +CMet F_ 1 0.00228628 2.71365e-06 ; scaled +CMet_ F_ 1 0.00161664 1.91884e-06 ; scaled +CMet CL 1 0.0088199402 1.72084e-05 +CMet_ CL 1 0.00623664 1.21682e-05 ; scaled +CMet CL_ 1 0.00623664 1.21682e-05 ; scaled +CMet_ CL_ 1 0.00440997 8.6042e-06 ; scaled +CMet BR 1 0.015667123 3.56048e-05 +CMet_ BR 1 0.0110783 2.51764e-05 ; scaled +CMet BR_ 1 0.0110783 2.51764e-05 ; scaled +CMet_ BR_ 1 0.00783356 1.78024e-05 ; scaled +OMet O 1 0.0022619536 1.72325e-06 +OMet_ O 1 0.00159944 1.21852e-06 ; scaled +OMet O_ 1 0.00159944 1.21852e-06 ; scaled +OMet_ O_ 1 0.00113098 8.61625e-07 ; scaled +OMet OM 1 0.0022619536 2.807525e-06 +OMet_ OM 1 0.00159944 1.98522e-06 ; scaled +OMet OM_ 1 0.00159944 1.98522e-06 ; scaled +OMet_ OM_ 1 0.00113098 1.40376e-06 ; scaled +OMet OA 1 0.0022619536 1.871175e-06 +OMet_ OA 1 0.00159944 1.32312e-06 ; scaled +OMet OA_ 1 0.00159944 1.32312e-06 ; scaled +OMet_ OA_ 1 0.00113098 9.35587e-07 ; scaled +OMet OE 1 0.0022619536 1.871175e-06 +OMet_ OE 1 0.00159944 1.32312e-06 ; scaled +OMet OE_ 1 0.00159944 1.32312e-06 ; scaled +OMet_ OE_ 1 0.00113098 9.35587e-07 ; scaled +OMet OW 1 0.0024331696 2.475075e-06 +OMet_ OW 1 0.00172051 1.75014e-06 ; scaled +OMet OW_ 1 0.00172051 1.75014e-06 ; scaled +OMet_ OW_ 1 0.00121658 1.23754e-06 ; scaled +OMet N 1 0.0023475616 2.963075e-06 +OMet_ N 1 0.00165998 2.09521e-06 ; scaled +OMet N_ 1 0.00165998 2.09521e-06 ; scaled +OMet_ N_ 1 0.00117378 1.48154e-06 ; scaled +OMet NT 1 0.0023475616 3.43125e-06 +OMet_ NT 1 0.00165998 2.42626e-06 ; scaled +OMet NT_ 1 0.00165998 2.42626e-06 ; scaled +OMet_ NT_ 1 0.00117378 1.71562e-06 ; scaled +OMet NL 1 0.0023475616 4.6787e-06 +OMet_ NL 1 0.00165998 3.30834e-06 ; scaled +OMet NL_ 1 0.00165998 3.30834e-06 ; scaled +OMet_ NL_ 1 0.00117378 2.33935e-06 ; scaled +OMet NR 1 0.0023475616 2.807525e-06 +OMet_ NR 1 0.00165998 1.98522e-06 ; scaled +OMet NR_ 1 0.00165998 1.98522e-06 ; scaled +OMet_ NR_ 1 0.00117378 1.40376e-06 ; scaled +OMet NZ 1 0.0023475616 3.2757e-06 +OMet_ NZ 1 0.00165998 2.31627e-06 ; scaled +OMet NZ_ 1 0.00165998 2.31627e-06 ; scaled +OMet_ NZ_ 1 0.00117378 1.63785e-06 ; scaled +OMet NE 1 0.0023475616 3.0256e-06 +OMet_ NE 1 0.00165998 2.13942e-06 ; scaled +OMet NE_ 1 0.00165998 2.13942e-06 ; scaled +OMet_ NE_ 1 0.00117378 1.5128e-06 ; scaled +OMet C 1 0.0023009528 3.38855e-06 +OMet_ C 1 0.00162702 2.39607e-06 ; scaled +OMet C_ 1 0.00162702 2.39607e-06 ; scaled +OMet_ C_ 1 0.00115048 1.69427e-06 ; scaled +OMet CH0 1 0.0023285376 2.185325e-05 +OMet_ CH0 1 0.00164652 1.54526e-05 ; scaled +OMet CH0_ 1 0.00164652 1.54526e-05 ; scaled +OMet_ CH0_ 1 0.00116427 1.09266e-05 ; scaled +OMet CH1 1 0.003704924 1.502125e-05 +OMet_ CH1 1 0.00261978 1.06216e-05 ; scaled +OMet CH1_ 1 0.00261978 1.06216e-05 ; scaled +OMet_ CH1_ 1 0.00185246 7.51062e-06 ; scaled +OMet CH2 1 0.0041101352 8.8877e-06 +OMet_ CH2 1 0.0029063 6.28455e-06 ; scaled +OMet CH2_ 1 0.0029063 6.28455e-06 ; scaled +OMet_ CH2_ 1 0.00205507 4.44385e-06 ; scaled +OMet CH3 1 0.004663258 7.87205e-06 +OMet_ CH3 1 0.00329742 5.56638e-06 ; scaled +OMet CH3_ 1 0.00329742 5.56638e-06 ; scaled +OMet_ CH3_ 1 0.00233163 3.93603e-06 ; scaled +OMet CH4 1 0.005459888 8.93955e-06 +OMet_ CH4 1 0.00386072 6.32122e-06 ; scaled +OMet CH4_ 1 0.00386072 6.32122e-06 ; scaled +OMet_ CH4_ 1 0.00272994 4.46977e-06 ; scaled +OMet CH2r 1 0.0040730384 8.077925e-06 +OMet_ CH2r 1 0.00288007 5.71196e-06 ; scaled +OMet CH2r_ 1 0.00288007 5.71196e-06 ; scaled +OMet_ CH2r_ 1 0.00203652 4.03896e-06 ; scaled +OMet CR1 1 0.00353133 5.9292e-06 +OMet_ CR1 1 0.00249703 4.19258e-06 ; scaled +OMet CR1_ 1 0.00249703 4.19258e-06 ; scaled +OMet_ CR1_ 1 0.00176567 2.9646e-06 ; scaled +OMet HC 1 0.000437552 1.87575e-07 +OMet_ HC 1 0.000309396 1.32636e-07 ; scaled +OMet HC_ 1 0.000309396 1.32636e-07 ; scaled +OMet_ HC_ 1 0.000218776 9.37875e-08 ; scaled +OMet H 1 0 0 +OMet_ H 1 0 0 ; scaled +OMet H_ 1 0 0 ; scaled +OMet_ H_ 1 0 0 ; scaled +OMet DUM 1 0 0 +OMet_ DUM 1 0 0 ; scaled +OMet DUM_ 1 0 0 ; scaled +OMet_ DUM_ 1 0 0 ; scaled +OMet S 1 0.0047521952 5.5144e-06 +OMet_ S 1 0.00336031 3.89927e-06 ; scaled +OMet S_ 1 0.00336031 3.89927e-06 ; scaled +OMet_ S_ 1 0.0023761 2.7572e-06 ; scaled +OMet CU1+ 1 0.000972602 3.43125e-07 +OMet_ CU1+ 1 0.000687733 2.42626e-07 ; scaled +OMet CU1+_ 1 0.000687733 2.42626e-07 ; scaled +OMet_ CU1+_ 1 0.000486301 1.71562e-07 ; scaled +OMet CU2+ 1 0.000972602 6.238775e-07 +OMet_ CU2+ 1 0.000687733 4.41148e-07 ; scaled +OMet CU2+_ 1 0.000687733 4.41148e-07 ; scaled +OMet_ CU2+_ 1 0.000486301 3.11939e-07 ; scaled +OMet FE 1 0 0 +OMet_ FE 1 0 0 ; scaled +OMet FE_ 1 0 0 ; scaled +OMet_ FE_ 1 0 0 ; scaled +OMet ZN2+ 1 0.000972602 1.48169e-07 +OMet_ ZN2+ 1 0.000687733 1.04771e-07 ; scaled +OMet ZN2+_ 1 0.000687733 1.04771e-07 ; scaled +OMet_ ZN2+_ 1 0.000486301 7.40845e-08 ; scaled +OMet MG2+ 1 0.0003842848 8.90295e-08 +OMet_ MG2+ 1 0.00027173 6.29534e-08 ; scaled +OMet MG2+_ 1 0.00027173 6.29534e-08 ; scaled +OMet_ MG2+_ 1 0.000192142 4.45147e-08 ; scaled +OMet CA2+ 1 0.001507652 1.0761925e-06 +OMet_ CA2+ 1 0.00106607 7.60983e-07 ; scaled +OMet CA2+_ 1 0.00106607 7.60983e-07 ; scaled +OMet_ CA2+_ 1 0.000753826 5.38096e-07 ; scaled +OMet P 1 0.005773784 7.184275e-06 +OMet_ P 1 0.00408268 5.08005e-06 ; scaled +OMet P_ 1 0.00408268 5.08005e-06 ; scaled +OMet_ P_ 1 0.00288689 3.59214e-06 ; scaled +OMet AR 1 0.003764374 4.78545e-06 +OMet_ AR 1 0.00266181 3.38382e-06 ; scaled +OMet AR_ 1 0.00266181 3.38382e-06 ; scaled +OMet_ AR_ 1 0.00188219 2.39273e-06 ; scaled +OMet F 1 0.0016322592 1.871175e-06 +OMet_ F 1 0.00115418 1.32312e-06 ; scaled +OMet F_ 1 0.00115418 1.32312e-06 ; scaled +OMet_ F_ 1 0.00081613 9.35587e-07 ; scaled +OMet CL 1 0.0044525672 5.964275e-06 +OMet_ CL 1 0.00314844 4.21738e-06 ; scaled +OMet CL_ 1 0.00314844 4.21738e-06 ; scaled +OMet_ CL_ 1 0.00222628 2.98214e-06 ; scaled +OMet BR 1 0.007909228 1.23403e-05 +OMet_ BR 1 0.00559267 8.72591e-06 ; scaled +OMet BR_ 1 0.00559267 8.72591e-06 ; scaled +OMet_ BR_ 1 0.00395461 6.17015e-06 ; scaled +OMet CMet 1 0.0044806276 6.71e-06 +OMet_ CMet 1 0.00316828 4.74469e-06 ; scaled +OMet CMet_ 1 0.00316828 4.74469e-06 ; scaled +OMet_ CMet_ 1 0.00224031 3.355e-06 ; scaled +NA+ O 1 0.00040373684 1.6385e-07 +NA+_ O 1 0.000285485 1.15859e-07 ; scaled +NA+ O_ 1 0.000285485 1.15859e-07 ; scaled +NA+_ O_ 1 0.000201868 8.1925e-08 ; scaled +NA+ OM 1 0.00040373684 4.4486e-07 +NA+_ OM 1 0.000285485 3.14564e-07 ; scaled +NA+ OM_ 1 0.000285485 3.14564e-07 ; scaled +NA+_ OM_ 1 0.000201868 2.2243e-07 ; scaled +NA+ OA 1 0.00040373684 1.77915e-07 +NA+_ OA 1 0.000285485 1.25805e-07 ; scaled +NA+ OA_ 1 0.000285485 1.25805e-07 ; scaled +NA+_ OA_ 1 0.000201868 8.89575e-08 ; scaled +NA+ OE 1 0.00040373684 1.77915e-07 +NA+_ OE 1 0.000285485 1.25805e-07 ; scaled +NA+ OE_ 1 0.000285485 1.25805e-07 ; scaled +NA+_ OE_ 1 0.000201868 8.89575e-08 ; scaled +NA+ OW 1 0.00043429724 2.35335e-07 +NA+_ OW 1 0.000307095 1.66407e-07 ; scaled +NA+ OW_ 1 0.000307095 1.66407e-07 ; scaled +NA+_ OW_ 1 0.000217149 1.17668e-07 ; scaled +NA+ N 1 0.00041901704 2.20835e-07 +NA+_ N 1 0.00029629 1.56154e-07 ; scaled +NA+ N_ 1 0.00029629 1.56154e-07 ; scaled +NA+_ N_ 1 0.000209509 1.10418e-07 ; scaled +NA+ NT 1 0.00041901704 2.20835e-07 +NA+_ NT 1 0.00029629 1.56154e-07 ; scaled +NA+ NT_ 1 0.00029629 1.56154e-07 ; scaled +NA+_ NT_ 1 0.000209509 1.10418e-07 ; scaled +NA+ NL 1 0.00041901704 2.20835e-07 +NA+_ NL 1 0.00029629 1.56154e-07 ; scaled +NA+ NL_ 1 0.00029629 1.56154e-07 ; scaled +NA+_ NL_ 1 0.000209509 1.10418e-07 ; scaled +NA+ NR 1 0.00041901704 2.66945e-07 +NA+_ NR 1 0.00029629 1.88759e-07 ; scaled +NA+ NR_ 1 0.00029629 1.88759e-07 ; scaled +NA+_ NR_ 1 0.000209509 1.33473e-07 ; scaled +NA+ NZ 1 0.00041901704 2.20835e-07 +NA+_ NZ 1 0.00029629 1.56154e-07 ; scaled +NA+ NZ_ 1 0.00029629 1.56154e-07 ; scaled +NA+_ NZ_ 1 0.000209509 1.10418e-07 ; scaled +NA+ NE 1 0.00041901704 2.20835e-07 +NA+_ NE 1 0.00029629 1.56154e-07 ; scaled +NA+ NE_ 1 0.00029629 1.56154e-07 ; scaled +NA+_ NE_ 1 0.000209509 1.10418e-07 ; scaled +NA+ C 1 0.00041069782 3.2219e-07 +NA+_ C 1 0.000290407 2.27823e-07 ; scaled +NA+ C_ 1 0.000290407 2.27823e-07 ; scaled +NA+_ C_ 1 0.000205349 1.61095e-07 ; scaled +NA+ CH0 1 0.00041562144 2.07785e-06 +NA+_ CH0 1 0.000293889 1.46926e-06 ; scaled +NA+ CH0_ 1 0.000293889 1.46926e-06 ; scaled +NA+_ CH0_ 1 0.000207811 1.03892e-06 ; scaled +NA+ CH1 1 0.0006612931 1.42825e-06 +NA+_ CH1 1 0.000467605 1.00993e-06 ; scaled +NA+ CH1_ 1 0.000467605 1.00993e-06 ; scaled +NA+_ CH1_ 1 0.000330647 7.14125e-07 ; scaled +NA+ CH2 1 0.00073361938 8.4506e-07 +NA+_ CH2 1 0.000518747 5.97548e-07 ; scaled +NA+ CH2_ 1 0.000518747 5.97548e-07 ; scaled +NA+_ CH2_ 1 0.00036681 4.2253e-07 ; scaled +NA+ CH3 1 0.00083234645 7.4849e-07 +NA+_ CH3 1 0.000588558 5.29262e-07 ; scaled +NA+ CH3_ 1 0.000588558 5.29262e-07 ; scaled +NA+_ CH3_ 1 0.000416173 3.74245e-07 ; scaled +NA+ CH4 1 0.0009745372 8.4999e-07 +NA+_ CH4 1 0.000689102 6.01034e-07 ; scaled +NA+ CH4_ 1 0.000689102 6.01034e-07 ; scaled +NA+_ CH4_ 1 0.000487269 4.24995e-07 ; scaled +NA+ CH2r 1 0.00072699796 7.68065e-07 +NA+_ CH2r 1 0.000514065 5.43104e-07 ; scaled +NA+ CH2r_ 1 0.000514065 5.43104e-07 ; scaled +NA+_ CH2r_ 1 0.000363499 3.84032e-07 ; scaled +NA+ CR1 1 0.00063030825 5.6376e-07 +NA+_ CR1 1 0.000445695 3.98639e-07 ; scaled +NA+ CR1_ 1 0.000445695 3.98639e-07 ; scaled +NA+_ CR1_ 1 0.000315154 2.8188e-07 ; scaled +NA+ HC 1 7.80988e-05 1.7835e-08 +NA+_ HC 1 5.52242e-05 1.26112e-08 ; scaled +NA+ HC_ 1 5.52242e-05 1.26112e-08 ; scaled +NA+_ HC_ 1 3.90494e-05 8.9175e-09 ; scaled +NA+ H 1 0 0 +NA+_ H 1 0 0 ; scaled +NA+ H_ 1 0 0 ; scaled +NA+_ H_ 1 0 0 ; scaled +NA+ DUM 1 0 0 +NA+_ DUM 1 0 0 ; scaled +NA+ DUM_ 1 0 0 ; scaled +NA+_ DUM_ 1 0 0 ; scaled +NA+ S 1 0.00084822088 5.2432e-07 +NA+_ S 1 0.000599783 3.7075e-07 ; scaled +NA+ S_ 1 0.000599783 3.7075e-07 ; scaled +NA+_ S_ 1 0.00042411 2.6216e-07 ; scaled +NA+ CU1+ 1 0.00017360005 1.038055e-08 +NA+_ CU1+ 1 0.000122754 7.34016e-09 ; scaled +NA+ CU1+_ 1 0.000122754 7.34016e-09 ; scaled +NA+_ CU1+_ 1 8.68e-05 5.19027e-09 ; scaled +NA+ CU2+ 1 0.00017360005 1.038055e-08 +NA+_ CU2+ 1 0.000122754 7.34016e-09 ; scaled +NA+ CU2+_ 1 0.000122754 7.34016e-09 ; scaled +NA+_ CU2+_ 1 8.68e-05 5.19027e-09 ; scaled +NA+ FE 1 0 0 +NA+_ FE 1 0 0 ; scaled +NA+ FE_ 1 0 0 ; scaled +NA+_ FE_ 1 0 0 ; scaled +NA+ ZN2+ 1 0.00017360005 1.40882e-08 +NA+_ ZN2+ 1 0.000122754 9.96186e-09 ; scaled +NA+ ZN2+_ 1 0.000122754 9.96186e-09 ; scaled +NA+_ ZN2+_ 1 8.68e-05 7.0441e-09 ; scaled +NA+ MG2+ 1 6.859112e-05 8.4651e-09 +NA+_ MG2+ 1 4.85012e-05 5.98573e-09 ; scaled +NA+ MG2+_ 1 4.85012e-05 5.98573e-09 ; scaled +NA+_ MG2+_ 1 3.42956e-05 4.23255e-09 ; scaled +NA+ CA2+ 1 0.0002691013 1.023265e-07 +NA+_ CA2+ 1 0.000190283 7.23558e-08 ; scaled +NA+ CA2+_ 1 0.000190283 7.23558e-08 ; scaled +NA+_ CA2+_ 1 0.000134551 5.11632e-08 ; scaled +NA+ P 1 0.0010305646 6.83095e-07 +NA+_ P 1 0.000728719 4.83021e-07 ; scaled +NA+ P_ 1 0.000728719 4.83021e-07 ; scaled +NA+_ P_ 1 0.000515282 3.41548e-07 ; scaled +NA+ AR 1 0.00067190435 4.5501e-07 +NA+_ AR 1 0.000475108 3.21741e-07 ; scaled +NA+ AR_ 1 0.000475108 3.21741e-07 ; scaled +NA+_ AR_ 1 0.000335952 2.27505e-07 ; scaled +NA+ F 1 0.00029134248 1.77915e-07 +NA+_ F 1 0.00020601 1.25805e-07 ; scaled +NA+ F_ 1 0.00020601 1.25805e-07 ; scaled +NA+_ F_ 1 0.000145671 8.89575e-08 ; scaled +NA+ CL 1 0.00079474018 5.67095e-07 +NA+_ CL 1 0.000561966 4.00997e-07 ; scaled +NA+ CL_ 1 0.000561966 4.00997e-07 ; scaled +NA+_ CL_ 1 0.00039737 2.83548e-07 ; scaled +NA+ BR 1 0.0014117207 1.17334e-06 +NA+_ BR 1 0.000998237 8.29677e-07 ; scaled +NA+ BR_ 1 0.000998237 8.29677e-07 ; scaled +NA+_ BR_ 1 0.00070586 5.8667e-07 ; scaled +NA+ CMet 1 0.00079974869 6.38e-07 +NA+_ CMet 1 0.000565508 4.51134e-07 ; scaled +NA+ CMet_ 1 0.000565508 4.51134e-07 ; scaled +NA+_ CMet_ 1 0.000399874 3.19e-07 ; scaled +NA+ OMet 1 0.00040373684 2.21125e-07 +NA+_ OMet 1 0.000285485 1.56359e-07 ; scaled +NA+ OMet_ 1 0.000285485 1.56359e-07 ; scaled +NA+_ OMet_ 1 0.000201868 1.10562e-07 ; scaled +CL- O 1 0.0055883 1.034e-05 +CL-_ O 1 0.00395152 7.31148e-06 ; scaled +CL- O_ 1 0.00395152 7.31148e-06 ; scaled +CL-_ O_ 1 0.00279415 5.17e-06 ; scaled +CL- OM 1 0.0055883 8.903774e-06 +CL-_ OM 1 0.00395152 6.29592e-06 ; scaled +CL- OM_ 1 0.00395152 6.29592e-06 ; scaled +CL-_ OM_ 1 0.00279415 4.45189e-06 ; scaled +CL- OA 1 0.0055883 1.268718e-05 +CL-_ OA 1 0.00395152 8.97119e-06 ; scaled +CL- OA_ 1 0.00395152 8.97119e-06 ; scaled +CL-_ OA_ 1 0.00279415 6.34359e-06 ; scaled +CL- OE 1 0.0055883 1.1374e-05 +CL-_ OE 1 0.00395152 8.04263e-06 ; scaled +CL- OE_ 1 0.00395152 8.04263e-06 ; scaled +CL-_ OE_ 1 0.00279415 5.687e-06 ; scaled +CL- OW 1 0.0060113 1.678182e-05 +CL-_ OW 1 0.00425063 1.18665e-05 ; scaled +CL- OW_ 1 0.00425063 1.18665e-05 ; scaled +CL-_ OW_ 1 0.00300565 8.39091e-06 ; scaled +CL- N 1 0.0057998 2.009062e-05 +CL-_ N 1 0.00410108 1.42062e-05 ; scaled +CL- N_ 1 0.00410108 1.42062e-05 ; scaled +CL-_ N_ 1 0.0028999 1.00453e-05 ; scaled +CL- NT 1 0.0057998 2.3265e-05 +CL-_ NT 1 0.00410108 1.64508e-05 ; scaled +CL- NT_ 1 0.00410108 1.64508e-05 ; scaled +CL-_ NT_ 1 0.0028999 1.16325e-05 ; scaled +CL- NL 1 0.0057998 3.172312e-05 +CL-_ NL 1 0.00410108 2.24316e-05 ; scaled +CL- NL_ 1 0.00410108 2.24316e-05 ; scaled +CL-_ NL_ 1 0.0028999 1.58616e-05 ; scaled +CL- NR 1 0.0057998 1.903594e-05 +CL-_ NR 1 0.00410108 1.34604e-05 ; scaled +CL- NR_ 1 0.00410108 1.34604e-05 ; scaled +CL-_ NR_ 1 0.0028999 9.51797e-06 ; scaled +CL- NZ 1 0.0057998 2.221032e-05 +CL-_ NZ 1 0.00410108 1.57051e-05 ; scaled +CL- NZ_ 1 0.00410108 1.57051e-05 ; scaled +CL-_ NZ_ 1 0.0028999 1.11052e-05 ; scaled +CL- NE 1 0.0057998 2.051456e-05 +CL-_ NE 1 0.00410108 1.4506e-05 ; scaled +CL- NE_ 1 0.00410108 1.4506e-05 ; scaled +CL-_ NE_ 1 0.0028999 1.02573e-05 ; scaled +CL- C 1 0.00568465 2.297548e-05 +CL-_ C 1 0.00401965 1.62461e-05 ; scaled +CL- C_ 1 0.00401965 1.62461e-05 ; scaled +CL-_ C_ 1 0.00284233 1.14877e-05 ; scaled +CL- CH0 1 0.0057528 0.0001481722 +CL-_ CH0 1 0.00406784 0.000104774 ; scaled +CL- CH0_ 1 0.00406784 0.000104774 ; scaled +CL-_ CH0_ 1 0.0028764 7.40861e-05 ; scaled +CL- CH1 1 0.00915325 0.000101849 +CL-_ CH1 1 0.00647233 7.20181e-05 ; scaled +CL- CH1_ 1 0.00647233 7.20181e-05 ; scaled +CL-_ CH1_ 1 0.00457662 5.09245e-05 ; scaled +CL- CH2 1 0.01015435 6.026152e-05 +CL-_ CH2 1 0.00718021 4.26113e-05 ; scaled +CL- CH2_ 1 0.00718021 4.26113e-05 ; scaled +CL-_ CH2_ 1 0.00507717 3.01308e-05 ; scaled +CL- CH3 1 0.011520875 5.337508e-05 +CL-_ CH3 1 0.00814649 3.77419e-05 ; scaled +CL- CH3_ 1 0.00814649 3.77419e-05 ; scaled +CL-_ CH3_ 1 0.00576044 2.66875e-05 ; scaled +CL- CH4 1 0.013489 6.061308e-05 +CL-_ CH4 1 0.00953816 4.28599e-05 ; scaled +CL- CH4_ 1 0.00953816 4.28599e-05 ; scaled +CL-_ CH4_ 1 0.0067445 3.03065e-05 ; scaled +CL- CH2r 1 0.0100627 5.477098e-05 +CL-_ CH2r 1 0.0071154 3.87289e-05 ; scaled +CL- CH2r_ 1 0.0071154 3.87289e-05 ; scaled +CL-_ CH2r_ 1 0.00503135 2.73855e-05 ; scaled +CL- CR1 1 0.008724375 4.020192e-05 +CL-_ CR1 1 0.00616906 2.84271e-05 ; scaled +CL- CR1_ 1 0.00616906 2.84271e-05 ; scaled +CL-_ CR1_ 1 0.00436219 2.0101e-05 ; scaled +CL- HC 1 0.001081 1.27182e-06 +CL-_ HC 1 0.000764382 8.99313e-07 ; scaled +CL- HC_ 1 0.000764382 8.99313e-07 ; scaled +CL-_ HC_ 1 0.0005405 6.3591e-07 ; scaled +CL- H 1 0 0 +CL-_ H 1 0 0 ; scaled +CL- H_ 1 0 0 ; scaled +CL-_ H_ 1 0 0 ; scaled +CL- DUM 1 0 0 +CL-_ DUM 1 0 0 ; scaled +CL- DUM_ 1 0 0 ; scaled +CL-_ DUM_ 1 0 0 ; scaled +CL- S 1 0.0117406 3.738944e-05 +CL-_ S 1 0.00830186 2.64383e-05 ; scaled +CL- S_ 1 0.00830186 2.64383e-05 ; scaled +CL-_ S_ 1 0.0058703 1.86947e-05 ; scaled +CL- CU1+ 1 0.002402875 2.3265e-06 +CL-_ CU1+ 1 0.00169909 1.64508e-06 ; scaled +CL- CU1+_ 1 0.00169909 1.64508e-06 ; scaled +CL-_ CU1+_ 1 0.00120144 1.16325e-06 ; scaled +CL- CU2+ 1 0.002402875 4.230094e-06 +CL-_ CU2+ 1 0.00169909 2.99113e-06 ; scaled +CL- CU2+_ 1 0.00169909 2.99113e-06 ; scaled +CL-_ CU2+_ 1 0.00120144 2.11505e-06 ; scaled +CL- FE 1 0 0 +CL-_ FE 1 0 0 ; scaled +CL- FE_ 1 0 0 ; scaled +CL-_ FE_ 1 0 0 ; scaled +CL- ZN2+ 1 0.002402875 1.0046344e-06 +CL-_ ZN2+ 1 0.00169909 7.10384e-07 ; scaled +CL- ZN2+_ 1 0.00169909 7.10384e-07 ; scaled +CL-_ ZN2+_ 1 0.00120144 5.02317e-07 ; scaled +CL- MG2+ 1 0.0009494 6.036492e-07 +CL-_ MG2+ 1 0.000671327 4.26844e-07 ; scaled +CL- MG2+_ 1 0.000671327 4.26844e-07 ; scaled +CL-_ MG2+_ 1 0.0004747 3.01825e-07 ; scaled +CL- CA2+ 1 0.00372475 7.296938e-06 +CL-_ CA2+ 1 0.0026338 5.15971e-06 ; scaled +CL- CA2+_ 1 0.0026338 5.15971e-06 ; scaled +CL-_ CA2+_ 1 0.00186238 3.64847e-06 ; scaled +CL- P 1 0.0142645 4.871174e-05 +CL-_ P 1 0.0100865 3.44444e-05 ; scaled +CL- P_ 1 0.0100865 3.44444e-05 ; scaled +CL-_ P_ 1 0.00713225 2.43559e-05 ; scaled +CL- AR 1 0.009300125 3.244692e-05 +CL-_ AR 1 0.00657618 2.29434e-05 ; scaled +CL- AR_ 1 0.00657618 2.29434e-05 ; scaled +CL-_ AR_ 1 0.00465006 1.62235e-05 ; scaled +CL- F 1 0.0040326 9.018548e-06 +CL-_ F 1 0.00285148 6.37708e-06 ; scaled +CL- F_ 1 0.00285148 6.37708e-06 ; scaled +CL-_ F_ 1 0.0020163 4.50927e-06 ; scaled +CL- CL 1 0.01100035 4.043974e-05 +CL-_ CL 1 0.00777842 2.85952e-05 ; scaled +CL- CL_ 1 0.00777842 2.85952e-05 ; scaled +CL-_ CL_ 1 0.00550018 2.02199e-05 ; scaled +CL- BR 1 0.01954025 8.367128e-05 +CL-_ BR 1 0.013817 5.91645e-05 ; scaled +CL- BR_ 1 0.013817 5.91645e-05 ; scaled +CL-_ BR_ 1 0.00977012 4.18356e-05 ; scaled +CL- CMet 1 0.011069675 4.5496e-05 +CL-_ CMet 1 0.00782744 3.21705e-05 ; scaled +CL- CMet_ 1 0.00782744 3.21705e-05 ; scaled +CL-_ CMet_ 1 0.00553484 2.2748e-05 ; scaled +CL- OMet 1 0.0055883 1.57685e-05 +CL-_ OMet 1 0.00395152 1.115e-05 ; scaled +CL- OMet_ 1 0.00395152 1.115e-05 ; scaled +CL-_ OMet_ 1 0.00279415 7.88425e-06 ; scaled +CL- NA+ 1 0.0009974575 1.4993e-06 +CL-_ NA+ 1 0.000705309 1.06017e-06 ; scaled +CL- NA+_ 1 0.000705309 1.06017e-06 ; scaled +CL-_ NA+_ 1 0.000498729 7.4965e-07 ; scaled +CChl O 1 0.0024394475 2.016e-06 +CChl_ O 1 0.00172495 1.42553e-06 ; scaled +CChl O_ 1 0.00172495 1.42553e-06 ; scaled +CChl_ O_ 1 0.00121972 1.008e-06 ; scaled +CChl OM 1 0.0024394475 1.7359776e-06 +CChl_ OM 1 0.00172495 1.22752e-06 ; scaled +CChl OM_ 1 0.00172495 1.22752e-06 ; scaled +CChl_ OM_ 1 0.00121972 8.67989e-07 ; scaled +CChl OA 1 0.0024394475 2.2176e-06 +CChl_ OA 1 0.00172495 1.56808e-06 ; scaled +CChl OA_ 1 0.00172495 1.56808e-06 ; scaled +CChl_ OA_ 1 0.00121972 1.1088e-06 ; scaled +CChl OE 1 0.0024394475 2.2176e-06 +CChl_ OE 1 0.00172495 1.56808e-06 ; scaled +CChl OE_ 1 0.00172495 1.56808e-06 ; scaled +CChl_ OE_ 1 0.00121972 1.1088e-06 ; scaled +CChl OW 1 0.0026240987 3.271968e-06 +CChl_ OW 1 0.00185552 2.31363e-06 ; scaled +CChl OW_ 1 0.00185552 2.31363e-06 ; scaled +CChl_ OW_ 1 0.00131205 1.63598e-06 ; scaled +CChl N 1 0.0025317731 3.070368e-06 +CChl_ N 1 0.00179023 2.17108e-06 ; scaled +CChl N_ 1 0.00179023 2.17108e-06 ; scaled +CChl_ N_ 1 0.00126589 1.53518e-06 ; scaled +CChl NT 1 0.0025317731 3.070368e-06 +CChl_ NT 1 0.00179023 2.17108e-06 ; scaled +CChl NT_ 1 0.00179023 2.17108e-06 ; scaled +CChl_ NT_ 1 0.00126589 1.53518e-06 ; scaled +CChl NL 1 0.0025317731 3.070368e-06 +CChl_ NL 1 0.00179023 2.17108e-06 ; scaled +CChl NL_ 1 0.00179023 2.17108e-06 ; scaled +CChl_ NL_ 1 0.00126589 1.53518e-06 ; scaled +CChl NR 1 0.0025317731 3.070368e-06 +CChl_ NR 1 0.00179023 2.17108e-06 ; scaled +CChl NR_ 1 0.00179023 2.17108e-06 ; scaled +CChl_ NR_ 1 0.00126589 1.53518e-06 ; scaled +CChl NZ 1 0.0025317731 3.070368e-06 +CChl_ NZ 1 0.00179023 2.17108e-06 ; scaled +CChl NZ_ 1 0.00179023 2.17108e-06 ; scaled +CChl_ NZ_ 1 0.00126589 1.53518e-06 ; scaled +CChl NE 1 0.0025317731 3.070368e-06 +CChl_ NE 1 0.00179023 2.17108e-06 ; scaled +CChl NE_ 1 0.00179023 2.17108e-06 ; scaled +CChl_ NE_ 1 0.00126589 1.53518e-06 ; scaled +CChl C 1 0.002481507 4.479552e-06 +CChl_ C 1 0.00175469 3.16752e-06 ; scaled +CChl C_ 1 0.00175469 3.16752e-06 ; scaled +CChl_ C_ 1 0.00124075 2.23978e-06 ; scaled +CChl CH0 1 0.0025112563 2.888928e-05 +CChl_ CH0 1 0.00177573 2.04278e-05 ; scaled +CChl CH0_ 1 0.00177573 2.04278e-05 ; scaled +CChl_ CH0_ 1 0.00125563 1.44446e-05 ; scaled +CChl CH1 1 0.0039956468 1.98576e-05 +CChl_ CH1 1 0.00282535 1.40414e-05 ; scaled +CChl CH1_ 1 0.00282535 1.40414e-05 ; scaled +CChl_ CH1_ 1 0.00199782 9.9288e-06 ; scaled +CChl CH2 1 0.0044326546 1.1749248e-05 +CChl_ CH2 1 0.00313436 8.30797e-06 ; scaled +CChl CH2_ 1 0.00313436 8.30797e-06 ; scaled +CChl_ CH2_ 1 0.00221633 5.87462e-06 ; scaled +CChl CH3 1 0.0050291806 1.0406592e-05 +CChl_ CH3 1 0.00355617 7.35857e-06 ; scaled +CChl CH3_ 1 0.00355617 7.35857e-06 ; scaled +CChl_ CH3_ 1 0.00251459 5.2033e-06 ; scaled +CChl CH4 1 0.0058883216 1.1817792e-05 +CChl_ CH4 1 0.00416367 8.35644e-06 ; scaled +CChl CH4_ 1 0.00416367 8.35644e-06 ; scaled +CChl_ CH4_ 1 0.00294416 5.9089e-06 ; scaled +CChl CH2r 1 0.0043926469 1.0678752e-05 +CChl_ CH2r 1 0.00310607 7.55102e-06 ; scaled +CChl CH2r_ 1 0.00310607 7.55102e-06 ; scaled +CChl_ CH2r_ 1 0.00219632 5.33938e-06 ; scaled +CChl CR1 1 0.003808431 7.838208e-06 +CChl_ CR1 1 0.00269297 5.54245e-06 ; scaled +CChl CR1_ 1 0.00269297 5.54245e-06 ; scaled +CChl_ CR1_ 1 0.00190422 3.9191e-06 ; scaled +CChl HC 1 0.0004718864 2.47968e-07 +CChl_ HC 1 0.000333674 1.7534e-07 ; scaled +CChl HC_ 1 0.000333674 1.7534e-07 ; scaled +CChl_ HC_ 1 0.000235943 1.23984e-07 ; scaled +CChl H 1 0 0 +CChl_ H 1 0 0 ; scaled +CChl H_ 1 0 0 ; scaled +CChl_ H_ 1 0 0 ; scaled +CChl DUM 1 0 0 +CChl_ DUM 1 0 0 ; scaled +CChl DUM_ 1 0 0 ; scaled +CChl_ DUM_ 1 0 0 ; scaled +CChl S 1 0.0051250966 7.289856e-06 +CChl_ S 1 0.00362399 5.15471e-06 ; scaled +CChl S_ 1 0.00362399 5.15471e-06 ; scaled +CChl_ S_ 1 0.00256255 3.64493e-06 ; scaled +CChl CU1+ 1 0.0010489214 1.4432544e-07 +CChl_ CU1+ 1 0.000741699 1.02053e-07 ; scaled +CChl CU1+_ 1 0.000741699 1.02053e-07 ; scaled +CChl_ CU1+_ 1 0.000524461 7.21627e-08 ; scaled +CChl CU2+ 1 0.0010489214 1.4432544e-07 +CChl_ CU2+ 1 0.000741699 1.02053e-07 ; scaled +CChl CU2+_ 1 0.000741699 1.02053e-07 ; scaled +CChl_ CU2+_ 1 0.000524461 7.21627e-08 ; scaled +CChl FE 1 0 0 +CChl_ FE 1 0 0 ; scaled +CChl FE_ 1 0 0 ; scaled +CChl_ FE_ 1 0 0 ; scaled +CChl ZN2+ 1 0.0010489214 1.9587456e-07 +CChl_ ZN2+ 1 0.000741699 1.38504e-07 ; scaled +CChl ZN2+_ 1 0.000741699 1.38504e-07 ; scaled +CChl_ ZN2+_ 1 0.000524461 9.79373e-08 ; scaled +CChl MG2+ 1 0.00041443936 1.1769408e-07 +CChl_ MG2+ 1 0.000293053 8.32223e-08 ; scaled +CChl MG2+_ 1 0.000293053 8.32223e-08 ; scaled +CChl_ MG2+_ 1 0.00020722 5.8847e-08 ; scaled +CChl CA2+ 1 0.0016259564 1.4226912e-06 +CChl_ CA2+ 1 0.00114972 1.00599e-06 ; scaled +CChl CA2+_ 1 0.00114972 1.00599e-06 ; scaled +CChl_ CA2+_ 1 0.000812978 7.11346e-07 ; scaled +CChl P 1 0.0062268488 9.497376e-06 +CChl_ P 1 0.00440305 6.71566e-06 ; scaled +CChl P_ 1 0.00440305 6.71566e-06 ; scaled +CChl_ P_ 1 0.00311342 4.74869e-06 ; scaled +CChl AR 1 0.0040597618 6.326208e-06 +CChl_ AR 1 0.00287069 4.4733e-06 ; scaled +CChl AR_ 1 0.00287069 4.4733e-06 ; scaled +CChl_ AR_ 1 0.00202988 3.1631e-06 ; scaled +CChl F 1 0.0017603414 1.7583552e-06 +CChl_ F 1 0.00124475 1.24334e-06 ; scaled +CChl F_ 1 0.00124475 1.24334e-06 ; scaled +CChl_ F_ 1 0.000880171 8.79178e-07 ; scaled +CChl CL 1 0.004801957 7.884576e-06 +CChl_ CL 1 0.0033955 5.57524e-06 ; scaled +CChl CL_ 1 0.0033955 5.57524e-06 ; scaled +CChl_ CL_ 1 0.00240098 3.94229e-06 ; scaled +CChl BR 1 0.0085298596 1.6313472e-05 +CChl_ BR 1 0.00603152 1.15354e-05 ; scaled +CChl BR_ 1 0.00603152 1.15354e-05 ; scaled +CChl_ BR_ 1 0.00426493 8.15674e-06 ; scaled +CChl CMet 1 0.0048322193 8.8704e-06 +CChl_ CMet 1 0.0034169 6.27232e-06 ; scaled +CChl CMet_ 1 0.0034169 6.27232e-06 ; scaled +CChl_ CMet_ 1 0.00241611 4.4352e-06 ; scaled +CChl OMet 1 0.0024394475 3.0744e-06 +CChl_ OMet 1 0.00172495 2.17393e-06 ; scaled +CChl OMet_ 1 0.00172495 2.17393e-06 ; scaled +CChl_ OMet_ 1 0.00121972 1.5372e-06 ; scaled +CChl NA+ 1 0.00043541779 2.9232e-07 +CChl_ NA+ 1 0.000307887 2.06701e-07 ; scaled +CChl NA+_ 1 0.000307887 2.06701e-07 ; scaled +CChl_ NA+_ 1 0.000217709 1.4616e-07 ; scaled +CChl CL- 1 0.00602681 2.084544e-05 +CChl_ CL- 1 0.0042616 1.474e-05 ; scaled +CChl CL-_ 1 0.0042616 1.474e-05 ; scaled +CChl_ CL-_ 1 0.0030134 1.04227e-05 ; scaled +CLChl O 1 0.004334666 3.7101e-06 +CLChl_ O 1 0.00306507 2.62344e-06 ; scaled +CLChl O_ 1 0.00306507 2.62344e-06 ; scaled +CLChl_ O_ 1 0.00216733 1.85505e-06 ; scaled +CLChl OM 1 0.004334666 3.1947671e-06 +CLChl_ OM 1 0.00306507 2.25904e-06 ; scaled +CLChl OM_ 1 0.00306507 2.25904e-06 ; scaled +CLChl_ OM_ 1 0.00216733 1.59738e-06 ; scaled +CLChl OA 1 0.004334666 4.08111e-06 +CLChl_ OA 1 0.00306507 2.88578e-06 ; scaled +CLChl OA_ 1 0.00306507 2.88578e-06 ; scaled +CLChl_ OA_ 1 0.00216733 2.04055e-06 ; scaled +CLChl OE 1 0.004334666 4.08111e-06 +CLChl_ OE 1 0.00306507 2.88578e-06 ; scaled +CLChl OE_ 1 0.00306507 2.88578e-06 ; scaled +CLChl_ OE_ 1 0.00216733 2.04055e-06 ; scaled +CLChl OW 1 0.0046627736 6.0214923e-06 +CLChl_ OW 1 0.00329708 4.25784e-06 ; scaled +CLChl OW_ 1 0.00329708 4.25784e-06 ; scaled +CLChl_ OW_ 1 0.00233139 3.01075e-06 ; scaled +CLChl N 1 0.0044987198 5.6504823e-06 +CLChl_ N 1 0.00318108 3.99549e-06 ; scaled +CLChl N_ 1 0.00318108 3.99549e-06 ; scaled +CLChl_ N_ 1 0.00224936 2.82524e-06 ; scaled +CLChl NT 1 0.0044987198 5.6504823e-06 +CLChl_ NT 1 0.00318108 3.99549e-06 ; scaled +CLChl NT_ 1 0.00318108 3.99549e-06 ; scaled +CLChl_ NT_ 1 0.00224936 2.82524e-06 ; scaled +CLChl NL 1 0.0044987198 5.6504823e-06 +CLChl_ NL 1 0.00318108 3.99549e-06 ; scaled +CLChl NL_ 1 0.00318108 3.99549e-06 ; scaled +CLChl_ NL_ 1 0.00224936 2.82524e-06 ; scaled +CLChl NR 1 0.0044987198 5.6504823e-06 +CLChl_ NR 1 0.00318108 3.99549e-06 ; scaled +CLChl NR_ 1 0.00318108 3.99549e-06 ; scaled +CLChl_ NR_ 1 0.00224936 2.82524e-06 ; scaled +CLChl NZ 1 0.0044987198 5.6504823e-06 +CLChl_ NZ 1 0.00318108 3.99549e-06 ; scaled +CLChl NZ_ 1 0.00318108 3.99549e-06 ; scaled +CLChl_ NZ_ 1 0.00224936 2.82524e-06 ; scaled +CLChl NE 1 0.0044987198 5.6504823e-06 +CLChl_ NE 1 0.00318108 3.99549e-06 ; scaled +CLChl NE_ 1 0.00318108 3.99549e-06 ; scaled +CLChl_ NE_ 1 0.00224936 2.82524e-06 ; scaled +CLChl C 1 0.0044094016 8.2438422e-06 +CLChl_ C 1 0.00311792 5.82928e-06 ; scaled +CLChl C_ 1 0.00311792 5.82928e-06 ; scaled +CLChl_ C_ 1 0.0022047 4.12192e-06 ; scaled +CLChl CH0 1 0.0044622634 5.3165733e-05 +CLChl_ CH0 1 0.0031553 3.75939e-05 ; scaled +CLChl CH0_ 1 0.0031553 3.75939e-05 ; scaled +CLChl_ CH0_ 1 0.00223113 2.65829e-05 ; scaled +CLChl CH1 1 0.0070998839 3.6544485e-05 +CLChl_ CH1 1 0.00502038 2.58409e-05 ; scaled +CLChl CH1_ 1 0.00502038 2.58409e-05 ; scaled +CLChl_ CH1_ 1 0.00354994 1.82722e-05 ; scaled +CLChl CH2 1 0.0078764052 2.1622463e-05 +CLChl_ CH2 1 0.00556946 1.52894e-05 ; scaled +CLChl CH2_ 1 0.00556946 1.52894e-05 ; scaled +CLChl_ CH2_ 1 0.0039382 1.08112e-05 ; scaled +CLChl CH3 1 0.0089363751 1.9151536e-05 +CLChl_ CH3 1 0.00631897 1.35422e-05 ; scaled +CLChl CH3_ 1 0.00631897 1.35422e-05 ; scaled +CLChl_ CH3_ 1 0.00446819 9.57577e-06 ; scaled +CLChl CH4 1 0.010462987 2.1748606e-05 +CLChl_ CH4 1 0.00739845 1.53786e-05 ; scaled +CLChl CH4_ 1 0.00739845 1.53786e-05 ; scaled +CLChl_ CH4_ 1 0.00523149 1.08743e-05 ; scaled +CLChl CH2r 1 0.0078053152 1.96524e-05 +CLChl_ CH2r 1 0.00551919 1.38963e-05 ; scaled +CLChl CH2r_ 1 0.00551919 1.38963e-05 ; scaled +CLChl_ CH2r_ 1 0.00390266 9.8262e-06 ; scaled +CLChl CR1 1 0.0067672192 1.4424869e-05 +CLChl_ CR1 1 0.00478515 1.01999e-05 ; scaled +CLChl CR1_ 1 0.00478515 1.01999e-05 ; scaled +CLChl_ CR1_ 1 0.00338361 7.21243e-06 ; scaled +CLChl HC 1 0.0008384972 4.563423e-07 +CLChl_ HC 1 0.000592907 3.22683e-07 ; scaled +CLChl HC_ 1 0.000592907 3.22683e-07 ; scaled +CLChl_ HC_ 1 0.000419249 2.28171e-07 ; scaled +CLChl H 1 0 0 +CLChl_ H 1 0 0 ; scaled +CLChl H_ 1 0 0 ; scaled +CLChl_ H_ 1 0 0 ; scaled +CLChl DUM 1 0 0 +CLChl_ DUM 1 0 0 ; scaled +CLChl DUM_ 1 0 0 ; scaled +CLChl_ DUM_ 1 0 0 ; scaled +CLChl S 1 0.0091068087 1.3415722e-05 +CLChl_ S 1 0.00643949 9.48635e-06 ; scaled +CLChl S_ 1 0.00643949 9.48635e-06 ; scaled +CLChl_ S_ 1 0.0045534 6.70786e-06 ; scaled +CLChl CU1+ 1 0.0018638335 2.6560606e-07 +CLChl_ CU1+ 1 0.00131793 1.87812e-07 ; scaled +CLChl CU1+_ 1 0.00131793 1.87812e-07 ; scaled +CLChl_ CU1+_ 1 0.000931917 1.32803e-07 ; scaled +CLChl CU2+ 1 0.0018638335 2.6560606e-07 +CLChl_ CU2+ 1 0.00131793 1.87812e-07 ; scaled +CLChl CU2+_ 1 0.00131793 1.87812e-07 ; scaled +CLChl_ CU2+_ 1 0.000931917 1.32803e-07 ; scaled +CLChl FE 1 0 0 +CLChl_ FE 1 0 0 ; scaled +CLChl FE_ 1 0 0 ; scaled +CLChl_ FE_ 1 0 0 ; scaled +CLChl ZN2+ 1 0.0018638335 3.6047332e-07 +CLChl_ ZN2+ 1 0.00131793 2.54893e-07 ; scaled +CLChl ZN2+_ 1 0.00131793 2.54893e-07 ; scaled +CLChl_ ZN2+_ 1 0.000931917 1.80237e-07 ; scaled +CLChl MG2+ 1 0.00073641928 2.1659564e-07 +CLChl_ MG2+ 1 0.000520727 1.53156e-07 ; scaled +CLChl MG2+_ 1 0.000520727 1.53156e-07 ; scaled +CLChl_ MG2+_ 1 0.00036821 1.08298e-07 ; scaled +CLChl CA2+ 1 0.0028891697 2.6182176e-06 +CLChl_ CA2+ 1 0.00204295 1.85136e-06 ; scaled +CLChl CA2+_ 1 0.00204295 1.85136e-06 ; scaled +CLChl_ CA2+_ 1 0.00144458 1.30911e-06 ; scaled +CLChl P 1 0.011064517 1.7478281e-05 +CLChl_ P 1 0.0078238 1.2359e-05 ; scaled +CLChl P_ 1 0.0078238 1.2359e-05 ; scaled +CLChl_ P_ 1 0.00553226 8.73914e-06 ; scaled +CLChl AR 1 0.0072138101 1.1642294e-05 +CLChl_ AR 1 0.00510093 8.23235e-06 ; scaled +CLChl AR_ 1 0.00510093 8.23235e-06 ; scaled +CLChl_ AR_ 1 0.00360691 5.82115e-06 ; scaled +CLChl F 1 0.0031279591 3.2359492e-06 +CLChl_ F 1 0.0022118 2.28816e-06 ; scaled +CLChl F_ 1 0.0022118 2.28816e-06 ; scaled +CLChl_ F_ 1 0.00156398 1.61797e-06 ; scaled +CLChl CL 1 0.0085326204 1.4510201e-05 +CLChl_ CL 1 0.00603347 1.02603e-05 ; scaled +CLChl CL_ 1 0.00603347 1.02603e-05 ; scaled +CLChl_ CL_ 1 0.00426631 7.2551e-06 ; scaled +CLChl BR 1 0.015156748 3.0022129e-05 +CLChl_ BR 1 0.0107174 2.12289e-05 ; scaled +CLChl BR_ 1 0.0107174 2.12289e-05 ; scaled +CLChl_ BR_ 1 0.00757837 1.50111e-05 ; scaled +CLChl CMet 1 0.0085863936 1.632444e-05 +CLChl_ CMet 1 0.0060715 1.15431e-05 ; scaled +CLChl CMet_ 1 0.0060715 1.15431e-05 ; scaled +CLChl_ CMet_ 1 0.0042932 8.16222e-06 ; scaled +CLChl OMet 1 0.004334666 5.6579025e-06 +CLChl_ OMet 1 0.00306507 4.00074e-06 ; scaled +CLChl OMet_ 1 0.00306507 4.00074e-06 ; scaled +CLChl_ OMet_ 1 0.00216733 2.82895e-06 ; scaled +CLChl NA+ 1 0.00077369595 5.379645e-07 +CLChl_ NA+ 1 0.000547086 3.80398e-07 ; scaled +CLChl NA+_ 1 0.000547086 3.80398e-07 ; scaled +CLChl_ NA+_ 1 0.000386848 2.68982e-07 ; scaled +CLChl CL- 1 0.010709067 3.8362434e-05 +CLChl_ CL- 1 0.00757245 2.71263e-05 ; scaled +CLChl CL-_ 1 0.00757245 2.71263e-05 ; scaled +CLChl_ CL-_ 1 0.00535453 1.91812e-05 ; scaled +CLChl CChl 1 0.0046754 7.4813e-06 +CLChl_ CChl 1 0.00330601 5.29008e-06 ; scaled +CLChl CChl_ 1 0.00330601 5.29008e-06 ; scaled +CLChl_ CChl_ 1 0.0023377 3.74065e-06 ; scaled +HChl O 1 0.0002920184 6.5574e-08 +HChl_ O 1 0.000206488 4.63678e-08 ; scaled +HChl O_ 1 0.000206488 4.63678e-08 ; scaled +HChl_ O_ 1 0.000146009 3.2787e-08 ; scaled +HChl OM 1 0.0002920184 5.6465771e-08 +HChl_ OM 1 0.000206488 3.99273e-08 ; scaled +HChl OM_ 1 0.000206488 3.99273e-08 ; scaled +HChl_ OM_ 1 0.000146009 2.82329e-08 ; scaled +HChl OA 1 0.0002920184 7.21314e-08 +HChl_ OA 1 0.000206488 5.10046e-08 ; scaled +HChl OA_ 1 0.000206488 5.10046e-08 ; scaled +HChl_ OA_ 1 0.000146009 3.60657e-08 ; scaled +HChl OE 1 0.0002920184 7.21314e-08 +HChl_ OE 1 0.000206488 5.10046e-08 ; scaled +HChl OE_ 1 0.000206488 5.10046e-08 ; scaled +HChl_ OE_ 1 0.000146009 3.60657e-08 ; scaled +HChl OW 1 0.0003141224 1.064266e-07 +HChl_ OW 1 0.000222118 7.5255e-08 ; scaled +HChl OW_ 1 0.000222118 7.5255e-08 ; scaled +HChl_ OW_ 1 0.000157061 5.32133e-08 ; scaled +HChl N 1 0.0003030704 9.9869202e-08 +HChl_ N 1 0.000214303 7.06182e-08 ; scaled +HChl N_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ N_ 1 0.000151535 4.99346e-08 ; scaled +HChl NT 1 0.0003030704 9.9869202e-08 +HChl_ NT 1 0.000214303 7.06182e-08 ; scaled +HChl NT_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NT_ 1 0.000151535 4.99346e-08 ; scaled +HChl NL 1 0.0003030704 9.9869202e-08 +HChl_ NL 1 0.000214303 7.06182e-08 ; scaled +HChl NL_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NL_ 1 0.000151535 4.99346e-08 ; scaled +HChl NR 1 0.0003030704 9.9869202e-08 +HChl_ NR 1 0.000214303 7.06182e-08 ; scaled +HChl NR_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NR_ 1 0.000151535 4.99346e-08 ; scaled +HChl NZ 1 0.0003030704 9.9869202e-08 +HChl_ NZ 1 0.000214303 7.06182e-08 ; scaled +HChl NZ_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NZ_ 1 0.000151535 4.99346e-08 ; scaled +HChl NE 1 0.0003030704 9.9869202e-08 +HChl_ NE 1 0.000214303 7.06182e-08 ; scaled +HChl NE_ 1 0.000214303 7.06182e-08 ; scaled +HChl_ NE_ 1 0.000151535 4.99346e-08 ; scaled +HChl C 1 0.0002970532 1.4570543e-07 +HChl_ C 1 0.000210048 1.03029e-07 ; scaled +HChl C_ 1 0.000210048 1.03029e-07 ; scaled +HChl_ C_ 1 0.000148527 7.28527e-08 ; scaled +HChl CH0 1 0.0003006144 9.3967542e-07 +HChl_ CH0 1 0.000212566 6.64451e-07 ; scaled +HChl CH0_ 1 0.000212566 6.64451e-07 ; scaled +HChl_ CH0_ 1 0.000150307 4.69838e-07 ; scaled +HChl CH1 1 0.000478306 6.459039e-07 +HChl_ CH1 1 0.000338213 4.56723e-07 ; scaled +HChl CH1_ 1 0.000338213 4.56723e-07 ; scaled +HChl_ CH1_ 1 0.000239153 3.22952e-07 ; scaled +HChl CH2 1 0.0005306188 3.8216527e-07 +HChl_ CH2 1 0.000375204 2.70232e-07 ; scaled +HChl CH2_ 1 0.000375204 2.70232e-07 ; scaled +HChl_ CH2_ 1 0.000265309 1.91083e-07 ; scaled +HChl CH3 1 0.000602027 3.3849299e-07 +HChl_ CH3 1 0.000425697 2.39351e-07 ; scaled +HChl CH3_ 1 0.000425697 2.39351e-07 ; scaled +HChl_ CH3_ 1 0.000301013 1.69246e-07 ; scaled +HChl CH4 1 0.000704872 3.8439479e-07 +HChl_ CH4 1 0.00049842 2.71808e-07 ; scaled +HChl CH4_ 1 0.00049842 2.71808e-07 ; scaled +HChl_ CH4_ 1 0.000352436 1.92197e-07 ; scaled +HChl CH2r 1 0.0005258296 3.4734548e-07 +HChl_ CH2r 1 0.000371818 2.4561e-07 ; scaled +HChl CH2r_ 1 0.000371818 2.4561e-07 ; scaled +HChl_ CH2r_ 1 0.000262915 1.73673e-07 ; scaled +HChl CR1 1 0.000455895 2.5495171e-07 +HChl_ CR1 1 0.000322366 1.80278e-07 ; scaled +HChl CR1_ 1 0.000322366 1.80278e-07 ; scaled +HChl_ CR1_ 1 0.000227947 1.27476e-07 ; scaled +HChl HC 1 5.6488e-05 8.065602e-09 +HChl_ HC 1 3.9943e-05 5.70324e-09 ; scaled +HChl HC_ 1 3.9943e-05 5.70324e-09 ; scaled +HChl_ HC_ 1 2.8244e-05 4.0328e-09 ; scaled +HChl H 1 0 0 +HChl_ H 1 0 0 ; scaled +HChl H_ 1 0 0 ; scaled +HChl_ H_ 1 0 0 ; scaled +HChl DUM 1 0 0 +HChl_ DUM 1 0 0 ; scaled +HChl DUM_ 1 0 0 ; scaled +HChl_ DUM_ 1 0 0 ; scaled +HChl S 1 0.0006135088 2.3711558e-07 +HChl_ S 1 0.000433816 1.67666e-07 ; scaled +HChl S_ 1 0.000433816 1.67666e-07 ; scaled +HChl_ S_ 1 0.000306754 1.18558e-07 ; scaled +HChl CU1+ 1 0.000125563 4.6944427e-09 +HChl_ CU1+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU1+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU1+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl CU2+ 1 0.000125563 4.6944427e-09 +HChl_ CU2+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU2+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU2+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl FE 1 0 0 +HChl_ FE 1 0 0 ; scaled +HChl FE_ 1 0 0 ; scaled +HChl_ FE_ 1 0 0 ; scaled +HChl ZN2+ 1 0.000125563 6.3711698e-09 +HChl_ ZN2+ 1 8.87864e-05 4.5051e-09 ; scaled +HChl ZN2+_ 1 8.87864e-05 4.5051e-09 ; scaled +HChl_ ZN2+_ 1 6.27815e-05 3.18558e-09 ; scaled +HChl MG2+ 1 4.96112e-05 3.8282101e-09 +HChl_ MG2+ 1 3.50804e-05 2.70695e-09 ; scaled +HChl MG2+_ 1 3.50804e-05 2.70695e-09 ; scaled +HChl_ MG2+_ 1 2.48056e-05 1.91411e-09 ; scaled +HChl CA2+ 1 0.000194638 4.6275572e-08 +HChl_ CA2+ 1 0.00013763 3.27218e-08 ; scaled +HChl CA2+_ 1 0.00013763 3.27218e-08 ; scaled +HChl_ CA2+_ 1 9.7319e-05 2.31378e-08 ; scaled +HChl P 1 0.000745396 3.0891911e-07 +HChl_ P 1 0.000527075 2.18439e-07 ; scaled +HChl P_ 1 0.000527075 2.18439e-07 ; scaled +HChl_ P_ 1 0.000372698 1.5446e-07 ; scaled +HChl AR 1 0.000485981 2.0577121e-07 +HChl_ AR 1 0.00034364 1.45502e-07 ; scaled +HChl AR_ 1 0.00034364 1.45502e-07 ; scaled +HChl_ AR_ 1 0.000242991 1.02886e-07 ; scaled +HChl F 1 0.0002107248 5.7193643e-08 +HChl_ F 1 0.000149005 4.0442e-08 ; scaled +HChl F_ 1 0.000149005 4.0442e-08 ; scaled +HChl_ F_ 1 0.000105362 2.85968e-08 ; scaled +HChl CL 1 0.0005748268 2.5645991e-07 +HChl_ CL 1 0.000406464 1.81345e-07 ; scaled +HChl CL_ 1 0.000406464 1.81345e-07 ; scaled +HChl_ CL_ 1 0.000287413 1.2823e-07 ; scaled +HChl BR 1 0.001021082 5.3062481e-07 +HChl_ BR 1 0.000722014 3.75208e-07 ; scaled +HChl BR_ 1 0.000722014 3.75208e-07 ; scaled +HChl_ BR_ 1 0.000510541 2.65312e-07 ; scaled +HChl CMet 1 0.0005784494 2.885256e-07 +HChl_ CMet 1 0.000409025 2.04018e-07 ; scaled +HChl CMet_ 1 0.000409025 2.04018e-07 ; scaled +HChl_ CMet_ 1 0.000289225 1.44263e-07 ; scaled +HChl OMet 1 0.0002920184 1.0000035e-07 +HChl_ OMet 1 0.000206488 7.07109e-08 ; scaled +HChl OMet_ 1 0.000206488 7.07109e-08 ; scaled +HChl_ OMet_ 1 0.000146009 5.00002e-08 ; scaled +HChl NA+ 1 5.212246e-05 9.50823e-09 +HChl_ NA+ 1 3.68561e-05 6.72333e-09 ; scaled +HChl NA+_ 1 3.68561e-05 6.72333e-09 ; scaled +HChl_ NA+_ 1 2.60612e-05 4.75412e-09 ; scaled +HChl CL- 1 0.00072145 6.7803516e-07 +HChl_ CL- 1 0.000510142 4.79443e-07 ; scaled +HChl CL-_ 1 0.000510142 4.79443e-07 ; scaled +HChl_ CL-_ 1 0.000360725 3.39018e-07 ; scaled +HChl CChl 1 0.0003622 0.1745e-06 +HChl_ CChl 1 0.000256114 1.2339e-07 ; scaled +HChl CChl_ 1 0.000256114 1.2339e-07 ; scaled +HChl_ CChl_ 1 0.0001811 8.725e-08 ; scaled +HChl CLChl 1 0.0006493 0.3266e-06 +HChl_ CLChl 1 0.000459124 2.30941e-07 ; scaled +HChl CLChl_ 1 0.000459124 2.30941e-07 ; scaled +HChl_ CLChl_ 1 0.00032465 1.633e-07 ; scaled +SDmso O 1 0.0048877412 4.6366e-06 +SDmso_ O 1 0.00345615 3.27857e-06 ; scaled +SDmso O_ 1 0.00345615 3.27857e-06 ; scaled +SDmso_ O_ 1 0.00244387 2.3183e-06 ; scaled +SDmso OM 1 0.0048877412 3.9925763e-06 +SDmso_ OM 1 0.00345615 2.82318e-06 ; scaled +SDmso OM_ 1 0.00345615 2.82318e-06 ; scaled +SDmso_ OM_ 1 0.00244387 1.99629e-06 ; scaled +SDmso OA 1 0.0048877412 5.10026e-06 +SDmso_ OA 1 0.00345615 3.60643e-06 ; scaled +SDmso OA_ 1 0.00345615 3.60643e-06 ; scaled +SDmso_ OA_ 1 0.00244387 2.55013e-06 ; scaled +SDmso OE 1 0.0048877412 5.10026e-06 +SDmso_ OE 1 0.00345615 3.60643e-06 ; scaled +SDmso OE_ 1 0.00345615 3.60643e-06 ; scaled +SDmso_ OE_ 1 0.00244387 2.55013e-06 ; scaled +SDmso OW 1 0.0052577132 7.5252018e-06 +SDmso_ OW 1 0.00371776 5.32112e-06 ; scaled +SDmso OW_ 1 0.00371776 5.32112e-06 ; scaled +SDmso_ OW_ 1 0.00262886 3.7626e-06 ; scaled +SDmso N 1 0.0050727272 7.0615418e-06 +SDmso_ N 1 0.00358696 4.99326e-06 ; scaled +SDmso N_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ N_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NT 1 0.0050727272 7.0615418e-06 +SDmso_ NT 1 0.00358696 4.99326e-06 ; scaled +SDmso NT_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NT_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NL 1 0.0050727272 7.0615418e-06 +SDmso_ NL 1 0.00358696 4.99326e-06 ; scaled +SDmso NL_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NL_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NR 1 0.0050727272 7.0615418e-06 +SDmso_ NR 1 0.00358696 4.99326e-06 ; scaled +SDmso NR_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NR_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NZ 1 0.0050727272 7.0615418e-06 +SDmso_ NZ 1 0.00358696 4.99326e-06 ; scaled +SDmso NZ_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NZ_ 1 0.00253636 3.53077e-06 ; scaled +SDmso NE 1 0.0050727272 7.0615418e-06 +SDmso_ NE 1 0.00358696 4.99326e-06 ; scaled +SDmso NE_ 1 0.00358696 4.99326e-06 ; scaled +SDmso_ NE_ 1 0.00253636 3.53077e-06 ; scaled +SDmso C 1 0.0049720126 1.0302525e-05 +SDmso_ C 1 0.00351574 7.28499e-06 ; scaled +SDmso C_ 1 0.00351574 7.28499e-06 ; scaled +SDmso_ C_ 1 0.00248601 5.15126e-06 ; scaled +SDmso CH0 1 0.0050316192 6.6442478e-05 +SDmso_ CH0 1 0.00355789 4.69819e-05 ; scaled +SDmso CH0_ 1 0.00355789 4.69819e-05 ; scaled +SDmso_ CH0_ 1 0.00251581 3.32212e-05 ; scaled +SDmso CH1 1 0.008005783 4.567051e-05 +SDmso_ CH1 1 0.00566094 3.22939e-05 ; scaled +SDmso CH1_ 1 0.00566094 3.22939e-05 ; scaled +SDmso_ CH1_ 1 0.00400289 2.28353e-05 ; scaled +SDmso CH2 1 0.0088813834 2.7022105e-05 +SDmso_ CH2 1 0.00628009 1.91075e-05 ; scaled +SDmso CH2_ 1 0.00628009 1.91075e-05 ; scaled +SDmso_ CH2_ 1 0.00444069 1.35111e-05 ; scaled +SDmso CH3 1 0.010076599 2.3934129e-05 +SDmso_ CH3 1 0.00712523 1.6924e-05 ; scaled +SDmso CH3_ 1 0.00712523 1.6924e-05 ; scaled +SDmso_ CH3_ 1 0.0050383 1.19671e-05 ; scaled +SDmso CH4 1 0.011797996 2.7179749e-05 +SDmso_ CH4 1 0.00834244 1.9219e-05 ; scaled +SDmso CH4_ 1 0.00834244 1.9219e-05 ; scaled +SDmso_ CH4_ 1 0.005899 1.35899e-05 ; scaled +SDmso CH2r 1 0.0088012228 2.456007e-05 +SDmso_ CH2r 1 0.0062234 1.73666e-05 ; scaled +SDmso CH2r_ 1 0.0062234 1.73666e-05 ; scaled +SDmso_ CH2r_ 1 0.00440061 1.228e-05 ; scaled +SDmso CR1 1 0.0076306725 1.8027101e-05 +SDmso_ CR1 1 0.0053957 1.27471e-05 ; scaled +SDmso CR1_ 1 0.0053957 1.27471e-05 ; scaled +SDmso_ CR1_ 1 0.00381534 9.01355e-06 ; scaled +SDmso HC 1 0.000945484 5.703018e-07 +SDmso_ HC 1 0.000668558 4.03264e-07 ; scaled +SDmso HC_ 1 0.000668558 4.03264e-07 ; scaled +SDmso_ HC_ 1 0.000472742 2.85151e-07 ; scaled +SDmso H 1 0 0 +SDmso_ H 1 0 0 ; scaled +SDmso H_ 1 0 0 ; scaled +SDmso_ H_ 1 0 0 ; scaled +SDmso DUM 1 0 0 +SDmso_ DUM 1 0 0 ; scaled +SDmso DUM_ 1 0 0 ; scaled +SDmso_ DUM_ 1 0 0 ; scaled +SDmso S 1 0.010268778 1.6765946e-05 +SDmso_ S 1 0.00726112 1.18553e-05 ; scaled +SDmso S_ 1 0.00726112 1.18553e-05 ; scaled +SDmso_ S_ 1 0.00513439 8.38297e-06 ; scaled +SDmso CU1+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU1+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU1+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU1+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso CU2+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU2+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU2+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU2+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso FE 1 0 0 +SDmso_ FE 1 0 0 ; scaled +SDmso FE_ 1 0 0 ; scaled +SDmso_ FE_ 1 0 0 ; scaled +SDmso ZN2+ 1 0.0021016465 4.5049206e-07 +SDmso_ ZN2+ 1 0.00148609 3.18546e-07 ; scaled +SDmso ZN2+_ 1 0.00148609 3.18546e-07 ; scaled +SDmso_ ZN2+_ 1 0.00105082 2.25246e-07 ; scaled +SDmso MG2+ 1 0.0008303816 2.7068471e-07 +SDmso_ MG2+ 1 0.000587168 1.91403e-07 ; scaled +SDmso MG2+_ 1 0.000587168 1.91403e-07 ; scaled +SDmso_ MG2+_ 1 0.000415191 1.35342e-07 ; scaled +SDmso CA2+ 1 0.003257809 3.2720486e-06 +SDmso_ CA2+ 1 0.00230362 2.31369e-06 ; scaled +SDmso CA2+_ 1 0.00230362 2.31369e-06 ; scaled +SDmso_ CA2+_ 1 0.0016289 1.63602e-06 ; scaled +SDmso P 1 0.012476278 2.1843023e-05 +SDmso_ P 1 0.00882206 1.54453e-05 ; scaled +SDmso P_ 1 0.00882206 1.54453e-05 ; scaled +SDmso_ P_ 1 0.00623814 1.09215e-05 ; scaled +SDmso AR 1 0.0081342455 1.4549651e-05 +SDmso_ AR 1 0.00575178 1.02882e-05 ; scaled +SDmso AR_ 1 0.00575178 1.02882e-05 ; scaled +SDmso_ AR_ 1 0.00406712 7.27483e-06 ; scaled +SDmso F 1 0.0035270664 4.0440425e-06 +SDmso_ F 1 0.00249401 2.85957e-06 ; scaled +SDmso F_ 1 0.00249401 2.85957e-06 ; scaled +SDmso_ F_ 1 0.00176353 2.02202e-06 ; scaled +SDmso CL 1 0.0096213274 1.8133743e-05 +SDmso_ CL 1 0.00680331 1.28225e-05 ; scaled +SDmso CL_ 1 0.00680331 1.28225e-05 ; scaled +SDmso_ CL_ 1 0.00481066 9.06687e-06 ; scaled +SDmso BR 1 0.017090651 3.7519367e-05 +SDmso_ BR 1 0.0120849 2.65302e-05 ; scaled +SDmso BR_ 1 0.0120849 2.65302e-05 ; scaled +SDmso_ BR_ 1 0.00854533 1.87597e-05 ; scaled +SDmso CMet 1 0.0096819617 2.040104e-05 +SDmso_ CMet 1 0.00684618 1.44257e-05 ; scaled +SDmso CMet_ 1 0.00684618 1.44257e-05 ; scaled +SDmso_ CMet_ 1 0.00484098 1.02005e-05 ; scaled +SDmso OMet 1 0.0048877412 7.070815e-06 +SDmso_ OMet 1 0.00345615 4.99982e-06 ; scaled +SDmso OMet_ 1 0.00345615 4.99982e-06 ; scaled +SDmso_ OMet_ 1 0.00244387 3.53541e-06 ; scaled +SDmso NA+ 1 0.00087241453 6.72307e-07 +SDmso_ NA+ 1 0.00061689 4.75393e-07 ; scaled +SDmso NA+_ 1 0.00061689 4.75393e-07 ; scaled +SDmso_ NA+_ 1 0.000436207 3.36153e-07 ; scaled +SDmso CL- 1 0.012075475 4.7942444e-05 +SDmso_ CL- 1 0.00853865 3.39004e-05 ; scaled +SDmso CL-_ 1 0.00853865 3.39004e-05 ; scaled +SDmso_ CL-_ 1 0.00603774 2.39712e-05 ; scaled +SDmso CChl 1 0.0052712788 9.3473856e-06 +SDmso_ CChl 1 0.00372736 6.6096e-06 ; scaled +SDmso CChl_ 1 0.00372736 6.6096e-06 ; scaled +SDmso_ CChl_ 1 0.00263564 4.67369e-06 ; scaled +SDmso CLChl 1 0.0093665606 1.720225e-05 +SDmso_ CLChl 1 0.00662316 1.21638e-05 ; scaled +SDmso CLChl_ 1 0.00662316 1.21638e-05 ; scaled +SDmso_ CLChl_ 1 0.00468328 8.60112e-06 ; scaled +SDmso HChl 1 0.0006310078 3.0404041e-07 +SDmso_ HChl 1 0.00044619 2.14989e-07 ; scaled +SDmso HChl_ 1 0.00044619 2.14989e-07 ; scaled +SDmso_ HChl_ 1 0.000315504 1.5202e-07 ; scaled +CDmso O 1 0.004663258 5.162e-06 +CDmso_ O 1 0.00329742 3.65009e-06 ; scaled +CDmso O_ 1 0.00329742 3.65009e-06 ; scaled +CDmso_ O_ 1 0.00233163 2.581e-06 ; scaled +CDmso OM 1 0.004663258 4.4449982e-06 +CDmso_ OM 1 0.00329742 3.14309e-06 ; scaled +CDmso OM_ 1 0.00329742 3.14309e-06 ; scaled +CDmso_ OM_ 1 0.00233163 2.2225e-06 ; scaled +CDmso OA 1 0.004663258 5.6782e-06 +CDmso_ OA 1 0.00329742 4.01509e-06 ; scaled +CDmso OA_ 1 0.00329742 4.01509e-06 ; scaled +CDmso_ OA_ 1 0.00233163 2.8391e-06 ; scaled +CDmso OE 1 0.004663258 5.6782e-06 +CDmso_ OE 1 0.00329742 4.01509e-06 ; scaled +CDmso OE_ 1 0.00329742 4.01509e-06 ; scaled +CDmso_ OE_ 1 0.00233163 2.8391e-06 ; scaled +CDmso OW 1 0.005016238 8.377926e-06 +CDmso_ OW 1 0.00354702 5.92409e-06 ; scaled +CDmso OW_ 1 0.00354702 5.92409e-06 ; scaled +CDmso_ OW_ 1 0.00250812 4.18896e-06 ; scaled +CDmso N 1 0.004839748 7.861726e-06 +CDmso_ N 1 0.00342222 5.55908e-06 ; scaled +CDmso N_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ N_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NT 1 0.004839748 7.861726e-06 +CDmso_ NT 1 0.00342222 5.55908e-06 ; scaled +CDmso NT_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NT_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NL 1 0.004839748 7.861726e-06 +CDmso_ NL 1 0.00342222 5.55908e-06 ; scaled +CDmso NL_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NL_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NR 1 0.004839748 7.861726e-06 +CDmso_ NR 1 0.00342222 5.55908e-06 ; scaled +CDmso NR_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NR_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NZ 1 0.004839748 7.861726e-06 +CDmso_ NZ 1 0.00342222 5.55908e-06 ; scaled +CDmso NZ_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NZ_ 1 0.00241987 3.93086e-06 ; scaled +CDmso NE 1 0.004839748 7.861726e-06 +CDmso_ NE 1 0.00342222 5.55908e-06 ; scaled +CDmso NE_ 1 0.00342222 5.55908e-06 ; scaled +CDmso_ NE_ 1 0.00241987 3.93086e-06 ; scaled +CDmso C 1 0.004743659 1.1469964e-05 +CDmso_ C 1 0.00335427 8.11049e-06 ; scaled +CDmso C_ 1 0.00335427 8.11049e-06 ; scaled +CDmso_ C_ 1 0.00237183 5.73498e-06 ; scaled +CDmso CH0 1 0.004800528 7.397146e-05 +CDmso_ CH0 1 0.00339449 5.23057e-05 ; scaled +CDmso CH0_ 1 0.00339449 5.23057e-05 ; scaled +CDmso_ CH0_ 1 0.00240026 3.69857e-05 ; scaled +CDmso CH1 1 0.007638095 5.08457e-05 +CDmso_ CH1 1 0.00540095 3.59533e-05 ; scaled +CDmso CH1_ 1 0.00540095 3.59533e-05 ; scaled +CDmso_ CH1_ 1 0.00381905 2.54229e-05 ; scaled +CDmso CH2 1 0.008473481 3.0084136e-05 +CDmso_ CH2 1 0.00599166 2.12727e-05 ; scaled +CDmso CH2_ 1 0.00599166 2.12727e-05 ; scaled +CDmso_ CH2_ 1 0.00423674 1.50421e-05 ; scaled +CDmso CH3 1 0.0096138025 2.6646244e-05 +CDmso_ CH3 1 0.00679798 1.88417e-05 ; scaled +CDmso CH3_ 1 0.00679798 1.88417e-05 ; scaled +CDmso_ CH3_ 1 0.0048069 1.33231e-05 ; scaled +CDmso CH4 1 0.01125614 3.0259644e-05 +CDmso_ CH4 1 0.00795929 2.13968e-05 ; scaled +CDmso CH4_ 1 0.00795929 2.13968e-05 ; scaled +CDmso_ CH4_ 1 0.00562807 1.51298e-05 ; scaled +CDmso CH2r 1 0.008397002 2.7343114e-05 +CDmso_ CH2r 1 0.00593758 1.93345e-05 ; scaled +CDmso CH2r_ 1 0.00593758 1.93345e-05 ; scaled +CDmso_ CH2r_ 1 0.0041985 1.36716e-05 ; scaled +CDmso CR1 1 0.0072802125 2.0069856e-05 +CDmso_ CR1 1 0.00514789 1.41915e-05 ; scaled +CDmso CR1_ 1 0.00514789 1.41915e-05 ; scaled +CDmso_ CR1_ 1 0.00364011 1.00349e-05 ; scaled +CDmso HC 1 0.00090206 6.34926e-07 +CDmso_ HC 1 0.000637853 4.4896e-07 ; scaled +CDmso HC_ 1 0.000637853 4.4896e-07 ; scaled +CDmso_ HC_ 1 0.00045103 3.17463e-07 ; scaled +CDmso H 1 0 0 +CDmso_ H 1 0 0 ; scaled +CDmso H_ 1 0 0 ; scaled +CDmso_ H_ 1 0 0 ; scaled +CDmso DUM 1 0 0 +CDmso_ DUM 1 0 0 ; scaled +CDmso DUM_ 1 0 0 ; scaled +CDmso_ DUM_ 1 0 0 ; scaled +CDmso S 1 0.009797156 1.8665792e-05 +CDmso_ S 1 0.00692764 1.31987e-05 ; scaled +CDmso S_ 1 0.00692764 1.31987e-05 ; scaled +CDmso_ S_ 1 0.00489858 9.3329e-06 ; scaled +CDmso CU1+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU1+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU1+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU1+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso CU2+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU2+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU2+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU2+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso FE 1 0 0 +CDmso_ FE 1 0 0 ; scaled +CDmso FE_ 1 0 0 ; scaled +CDmso_ FE_ 1 0 0 ; scaled +CDmso ZN2+ 1 0.0020051225 5.0153992e-07 +CDmso_ ZN2+ 1 0.00141784 3.54642e-07 ; scaled +CDmso ZN2+_ 1 0.00141784 3.54642e-07 ; scaled +CDmso_ ZN2+_ 1 0.00100256 2.5077e-07 ; scaled +CDmso MG2+ 1 0.000792244 3.0135756e-07 +CDmso_ MG2+ 1 0.000560201 2.13092e-07 ; scaled +CDmso MG2+_ 1 0.000560201 2.13092e-07 ; scaled +CDmso_ MG2+_ 1 0.000396122 1.50679e-07 ; scaled +CDmso CA2+ 1 0.003108185 3.6428234e-06 +CDmso_ CA2+ 1 0.00219782 2.57587e-06 ; scaled +CDmso CA2+_ 1 0.00219782 2.57587e-06 ; scaled +CDmso_ CA2+_ 1 0.00155409 1.82141e-06 ; scaled +CDmso P 1 0.01190327 2.4318182e-05 +CDmso_ P 1 0.00841688 1.71956e-05 ; scaled +CDmso P_ 1 0.00841688 1.71956e-05 ; scaled +CDmso_ P_ 1 0.00595164 1.21591e-05 ; scaled +CDmso AR 1 0.0077606575 1.6198356e-05 +CDmso_ AR 1 0.00548761 1.1454e-05 ; scaled +CDmso AR_ 1 0.00548761 1.1454e-05 ; scaled +CDmso_ AR_ 1 0.00388033 8.09918e-06 ; scaled +CDmso F 1 0.003365076 4.5022964e-06 +CDmso_ F 1 0.00237947 3.1836e-06 ; scaled +CDmso F_ 1 0.00237947 3.1836e-06 ; scaled +CDmso_ F_ 1 0.00168254 2.25115e-06 ; scaled +CDmso CL 1 0.009179441 2.0188582e-05 +CDmso_ CL 1 0.00649084 1.42755e-05 ; scaled +CDmso CL_ 1 0.00649084 1.42755e-05 ; scaled +CDmso_ CL_ 1 0.00458972 1.00943e-05 ; scaled +CDmso BR 1 0.016305715 4.1770904e-05 +CDmso_ BR 1 0.0115299 2.95365e-05 ; scaled +CDmso BR_ 1 0.0115299 2.95365e-05 ; scaled +CDmso_ BR_ 1 0.00815286 2.08855e-05 ; scaled +CDmso CMet 1 0.0092372905 2.27128e-05 +CDmso_ CMet 1 0.00653175 1.60604e-05 ; scaled +CDmso CMet_ 1 0.00653175 1.60604e-05 ; scaled +CDmso_ CMet_ 1 0.00461865 1.13564e-05 ; scaled +CDmso OMet 1 0.004663258 7.87205e-06 +CDmso_ OMet 1 0.00329742 5.56638e-06 ; scaled +CDmso OMet_ 1 0.00329742 5.56638e-06 ; scaled +CDmso_ OMet_ 1 0.00233163 3.93603e-06 ; scaled +CDmso NA+ 1 0.00083234645 7.4849e-07 +CDmso_ NA+ 1 0.000588558 5.29262e-07 ; scaled +CDmso NA+_ 1 0.000588558 5.29262e-07 ; scaled +CDmso_ NA+_ 1 0.000416173 3.74245e-07 ; scaled +CDmso CL- 1 0.011520875 5.337508e-05 +CDmso_ CL- 1 0.00814649 3.77419e-05 ; scaled +CDmso CL-_ 1 0.00814649 3.77419e-05 ; scaled +CDmso_ CL-_ 1 0.00576044 2.66875e-05 ; scaled +CDmso CChl 1 0.0050291806 1.0406592e-05 +CDmso_ CChl 1 0.00355617 7.35857e-06 ; scaled +CDmso CChl_ 1 0.00355617 7.35857e-06 ; scaled +CDmso_ CChl_ 1 0.00251459 5.2033e-06 ; scaled +CDmso CLChl 1 0.0089363751 1.9151536e-05 +CDmso_ CLChl 1 0.00631897 1.35422e-05 ; scaled +CDmso CLChl_ 1 0.00631897 1.35422e-05 ; scaled +CDmso_ CLChl_ 1 0.00446819 9.57577e-06 ; scaled +CDmso HChl 1 0.000602027 3.3849299e-07 +CDmso_ HChl 1 0.000425697 2.39351e-07 ; scaled +CDmso HChl_ 1 0.000425697 2.39351e-07 ; scaled +CDmso_ HChl_ 1 0.000301013 1.69246e-07 ; scaled +CDmso SDmso 1 0.010076599 2.3934129e-05 +CDmso_ SDmso 1 0.00712523 1.6924e-05 ; scaled +CDmso SDmso_ 1 0.00712523 1.6924e-05 ; scaled +CDmso_ SDmso_ 1 0.0050383 1.19671e-05 ; scaled +ODmso O 1 0.0022663291 8.6686e-07 +ODmso_ O 1 0.00160254 6.12963e-07 ; scaled +ODmso O_ 1 0.00160254 6.12963e-07 ; scaled +ODmso_ O_ 1 0.00113316 4.3343e-07 ; scaled +ODmso OM 1 0.0022663291 7.4645315e-07 +ODmso_ OM 1 0.00160254 5.27822e-07 ; scaled +ODmso OM_ 1 0.00160254 5.27822e-07 ; scaled +ODmso_ OM_ 1 0.00113316 3.73227e-07 ; scaled +ODmso OA 1 0.0022663291 1.380375e-06 +ODmso_ OA 1 0.00160254 9.76073e-07 ; scaled +ODmso OA_ 1 0.00160254 9.76073e-07 ; scaled +ODmso_ OA_ 1 0.00113316 6.90188e-07 ; scaled +ODmso OE 1 0.0022663291 9.53546e-07 +ODmso_ OE 1 0.00160254 6.74259e-07 ; scaled +ODmso OE_ 1 0.00160254 6.74259e-07 ; scaled +ODmso_ OE_ 1 0.00113316 4.76773e-07 ; scaled +ODmso OW 1 0.0024378763 1.825875e-06 +ODmso_ OW 1 0.00172384 1.29109e-06 ; scaled +ODmso OW_ 1 0.00172384 1.29109e-06 ; scaled +ODmso_ OW_ 1 0.00121894 9.12937e-07 ; scaled +ODmso N 1 0.0023521027 2.185875e-06 +ODmso_ N 1 0.00166319 1.54565e-06 ; scaled +ODmso N_ 1 0.00166319 1.54565e-06 ; scaled +ODmso_ N_ 1 0.00117605 1.09294e-06 ; scaled +ODmso NT 1 0.0023521027 2.53125e-06 +ODmso_ NT 1 0.00166319 1.78986e-06 ; scaled +ODmso NT_ 1 0.00166319 1.78986e-06 ; scaled +ODmso_ NT_ 1 0.00117605 1.26563e-06 ; scaled +ODmso NL 1 0.0023521027 3.4515e-06 +ODmso_ NL 1 0.00166319 2.44058e-06 ; scaled +ODmso NL_ 1 0.00166319 2.44058e-06 ; scaled +ODmso_ NL_ 1 0.00117605 1.72575e-06 ; scaled +ODmso NR 1 0.0023521027 2.071125e-06 +ODmso_ NR 1 0.00166319 1.46451e-06 ; scaled +ODmso NR_ 1 0.00166319 1.46451e-06 ; scaled +ODmso_ NR_ 1 0.00117605 1.03556e-06 ; scaled +ODmso NZ 1 0.0023521027 2.4165e-06 +ODmso_ NZ 1 0.00166319 1.70872e-06 ; scaled +ODmso NZ_ 1 0.00166319 1.70872e-06 ; scaled +ODmso_ NZ_ 1 0.00117605 1.20825e-06 ; scaled +ODmso NE 1 0.0023521027 2.232e-06 +ODmso_ NE 1 0.00166319 1.57826e-06 ; scaled +ODmso NE_ 1 0.00166319 1.57826e-06 ; scaled +ODmso_ NE_ 1 0.00117605 1.116e-06 ; scaled +ODmso C 1 0.0023054038 1.9261629e-06 +ODmso_ C 1 0.00163017 1.362e-06 ; scaled +ODmso C_ 1 0.00163017 1.362e-06 ; scaled +ODmso_ C_ 1 0.0011527 9.63081e-07 ; scaled +ODmso CH0 1 0.0023330419 1.2422104e-05 +ODmso_ CH0 1 0.00164971 8.78375e-06 ; scaled +ODmso CH0_ 1 0.00164971 8.78375e-06 ; scaled +ODmso_ CH0_ 1 0.00116652 6.21105e-06 ; scaled +ODmso CH1 1 0.0037120908 8.538571e-06 +ODmso_ CH1 1 0.00262484 6.03768e-06 ; scaled +ODmso CH1_ 1 0.00262484 6.03768e-06 ; scaled +ODmso_ CH1_ 1 0.00185605 4.26929e-06 ; scaled +ODmso CH2 1 0.0041180858 5.0520601e-06 +ODmso_ CH2 1 0.00291193 3.57235e-06 ; scaled +ODmso CH2_ 1 0.00291193 3.57235e-06 ; scaled +ODmso_ CH2_ 1 0.00205904 2.52603e-06 ; scaled +ODmso CH3 1 0.0046722786 4.4747313e-06 +ODmso_ CH3 1 0.0033038 3.16411e-06 ; scaled +ODmso CH3_ 1 0.0033038 3.16411e-06 ; scaled +ODmso_ CH3_ 1 0.00233614 2.23737e-06 ; scaled +ODmso CH4 1 0.0054704496 5.0815333e-06 +ODmso_ CH4 1 0.00386819 3.59319e-06 ; scaled +ODmso CH4_ 1 0.00386819 3.59319e-06 ; scaled +ODmso_ CH4_ 1 0.00273522 2.54077e-06 ; scaled +ODmso CH2r 1 0.0040809173 4.5917574e-06 +ODmso_ CH2r 1 0.00288564 3.24686e-06 ; scaled +ODmso CH2r_ 1 0.00288564 3.24686e-06 ; scaled +ODmso_ CH2r_ 1 0.00204046 2.29588e-06 ; scaled +ODmso CR1 1 0.003538161 3.3703517e-06 +ODmso_ CR1 1 0.00250186 2.3832e-06 ; scaled +ODmso CR1_ 1 0.00250186 2.3832e-06 ; scaled +ODmso_ CR1_ 1 0.00176908 1.68518e-06 ; scaled +ODmso HC 1 0.0004383984 1.0662378e-07 +ODmso_ HC 1 0.000309994 7.53944e-08 ; scaled +ODmso HC_ 1 0.000309994 7.53944e-08 ; scaled +ODmso_ HC_ 1 0.000219199 5.33119e-08 ; scaled +ODmso H 1 0 0 +ODmso_ H 1 0 0 ; scaled +ODmso H_ 1 0 0 ; scaled +ODmso_ H_ 1 0 0 ; scaled +ODmso DUM 1 0 0 +ODmso_ DUM 1 0 0 ; scaled +ODmso DUM_ 1 0 0 ; scaled +ODmso_ DUM_ 1 0 0 ; scaled +ODmso S 1 0.0047613878 3.1345658e-06 +ODmso_ S 1 0.00336681 2.21647e-06 ; scaled +ODmso S_ 1 0.00336681 2.21647e-06 ; scaled +ODmso_ S_ 1 0.00238069 1.56728e-06 ; scaled +ODmso CU1+ 1 0.0009744834 2.53125e-07 +ODmso_ CU1+ 1 0.000689064 1.78986e-07 ; scaled +ODmso CU1+_ 1 0.000689064 1.78986e-07 ; scaled +ODmso_ CU1+_ 1 0.000487242 1.26563e-07 ; scaled +ODmso CU2+ 1 0.0009744834 4.602375e-07 +ODmso_ CU2+ 1 0.000689064 3.25437e-07 ; scaled +ODmso CU2+_ 1 0.000689064 3.25437e-07 ; scaled +ODmso_ CU2+_ 1 0.000487242 2.30119e-07 ; scaled +ODmso FE 1 0 0 +ODmso_ FE 1 0 0 ; scaled +ODmso FE_ 1 0 0 ; scaled +ODmso_ FE_ 1 0 0 ; scaled +ODmso ZN2+ 1 0.0009744834 1.09305e-07 +ODmso_ ZN2+ 1 0.000689064 7.72903e-08 ; scaled +ODmso ZN2+_ 1 0.000689064 7.72903e-08 ; scaled +ODmso_ ZN2+_ 1 0.000487242 5.46525e-08 ; scaled +ODmso MG2+ 1 0.00038502816 6.56775e-08 +ODmso_ MG2+ 1 0.000272256 4.6441e-08 ; scaled +ODmso MG2+_ 1 0.000272256 4.6441e-08 ; scaled +ODmso_ MG2+_ 1 0.000192514 3.28388e-08 ; scaled +ODmso CA2+ 1 0.0015105684 7.939125e-07 +ODmso_ CA2+ 1 0.00106813 5.61381e-07 ; scaled +ODmso CA2+_ 1 0.00106813 5.61381e-07 ; scaled +ODmso_ CA2+_ 1 0.000755284 3.96956e-07 ; scaled +ODmso P 1 0.0057849528 5.299875e-06 +ODmso_ P 1 0.00409058 3.74758e-06 ; scaled +ODmso P_ 1 0.00409058 3.74758e-06 ; scaled +ODmso_ P_ 1 0.00289248 2.64994e-06 ; scaled +ODmso AR 1 0.0037716558 2.7202067e-06 +ODmso_ AR 1 0.00266696 1.92348e-06 ; scaled +ODmso AR_ 1 0.00266696 1.92348e-06 ; scaled +ODmso_ AR_ 1 0.00188583 1.3601e-06 ; scaled +ODmso F 1 0.0016354166 7.5607529e-07 +ODmso_ F 1 0.00115641 5.34626e-07 ; scaled +ODmso F_ 1 0.00115641 5.34626e-07 ; scaled +ODmso_ F_ 1 0.000817708 3.78038e-07 ; scaled +ODmso CL 1 0.0044611802 3.3902895e-06 +ODmso_ CL 1 0.00315453 2.3973e-06 ; scaled +ODmso CL_ 1 0.00315453 2.3973e-06 ; scaled +ODmso_ CL_ 1 0.00223059 1.69514e-06 ; scaled +ODmso BR 1 0.0079245276 7.0146311e-06 +ODmso_ BR 1 0.00560349 4.96009e-06 ; scaled +ODmso BR_ 1 0.00560349 4.96009e-06 ; scaled +ODmso_ BR_ 1 0.00396226 3.50732e-06 ; scaled +ODmso CMet 1 0.0044892949 3.814184e-06 +ODmso_ CMet 1 0.00317441 2.69704e-06 ; scaled +ODmso CMet_ 1 0.00317441 2.69704e-06 ; scaled +ODmso_ CMet_ 1 0.00224465 1.90709e-06 ; scaled +ODmso OMet 1 0.0022663291 1.715625e-06 +ODmso_ OMet 1 0.00160254 1.21313e-06 ; scaled +ODmso OMet_ 1 0.00160254 1.21313e-06 ; scaled +ODmso_ OMet_ 1 0.00113316 8.57812e-07 ; scaled +ODmso NA+ 1 0.00040451783 1.63125e-07 +ODmso_ NA+ 1 0.000286037 1.15347e-07 ; scaled +ODmso NA+_ 1 0.000286037 1.15347e-07 ; scaled +ODmso_ NA+_ 1 0.000202259 8.15625e-08 ; scaled +ODmso CL- 1 0.00559911 8.9633324e-06 +ODmso_ CL- 1 0.00395917 6.33803e-06 ; scaled +ODmso CL-_ 1 0.00395917 6.33803e-06 ; scaled +ODmso_ CL-_ 1 0.00279956 4.48167e-06 ; scaled +ODmso CChl 1 0.0024441664 1.7475898e-06 +ODmso_ CChl 1 0.00172829 1.23573e-06 ; scaled +ODmso CChl_ 1 0.00172829 1.23573e-06 ; scaled +ODmso_ CChl_ 1 0.00122208 8.73795e-07 ; scaled +ODmso CLChl 1 0.0043430509 3.2161373e-06 +ODmso_ CLChl 1 0.003071 2.27415e-06 ; scaled +ODmso CLChl_ 1 0.003071 2.27415e-06 ; scaled +ODmso_ CLChl_ 1 0.00217153 1.60807e-06 ; scaled +ODmso HChl 1 0.00029258328 5.6843478e-08 +ODmso_ HChl 1 0.000206888 4.01944e-08 ; scaled +ODmso HChl_ 1 0.000206888 4.01944e-08 ; scaled +ODmso_ HChl_ 1 0.000146292 2.84217e-08 ; scaled +ODmso SDmso 1 0.004897196 4.0192831e-06 +ODmso_ SDmso 1 0.00346284 2.84206e-06 ; scaled +ODmso SDmso_ 1 0.00346284 2.84206e-06 ; scaled +ODmso_ SDmso_ 1 0.0024486 2.00964e-06 ; scaled +ODmso CDmso 1 0.0046722786 4.4747313e-06 +ODmso_ CDmso 1 0.0033038 3.16411e-06 ; scaled +ODmso CDmso_ 1 0.0033038 3.16411e-06 ; scaled +ODmso_ CDmso_ 1 0.00233614 2.23737e-06 ; scaled +CCl4 O 1 0.0024394475 2.7568e-06 +CCl4_ O 1 0.00172495 1.94935e-06 ; scaled +CCl4 O_ 1 0.00172495 1.94935e-06 ; scaled +CCl4_ O_ 1 0.00121972 1.3784e-06 ; scaled +CCl4 OM 1 0.0024394475 2.3738805e-06 +CCl4_ OM 1 0.00172495 1.67859e-06 ; scaled +CCl4 OM_ 1 0.00172495 1.67859e-06 ; scaled +CCl4_ OM_ 1 0.00121972 1.18694e-06 ; scaled +CCl4 OA 1 0.0024394475 3.03248e-06 +CCl4_ OA 1 0.00172495 2.14429e-06 ; scaled +CCl4 OA_ 1 0.00172495 2.14429e-06 ; scaled +CCl4_ OA_ 1 0.00121972 1.51624e-06 ; scaled +CCl4 OE 1 0.0024394475 3.03248e-06 +CCl4_ OE 1 0.00172495 2.14429e-06 ; scaled +CCl4 OE_ 1 0.00172495 2.14429e-06 ; scaled +CCl4_ OE_ 1 0.00121972 1.51624e-06 ; scaled +CCl4 OW 1 0.0026240987 4.4742864e-06 +CCl4_ OW 1 0.00185552 3.1638e-06 ; scaled +CCl4 OW_ 1 0.00185552 3.1638e-06 ; scaled +CCl4_ OW_ 1 0.00131205 2.23714e-06 ; scaled +CCl4 N 1 0.0025317731 4.1986064e-06 +CCl4_ N 1 0.00179023 2.96886e-06 ; scaled +CCl4 N_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ N_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NT 1 0.0025317731 4.1986064e-06 +CCl4_ NT 1 0.00179023 2.96886e-06 ; scaled +CCl4 NT_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NT_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NL 1 0.0025317731 4.1986064e-06 +CCl4_ NL 1 0.00179023 2.96886e-06 ; scaled +CCl4 NL_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NL_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NR 1 0.0025317731 4.1986064e-06 +CCl4_ NR 1 0.00179023 2.96886e-06 ; scaled +CCl4 NR_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NR_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NZ 1 0.0025317731 4.1986064e-06 +CCl4_ NZ 1 0.00179023 2.96886e-06 ; scaled +CCl4 NZ_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NZ_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 NE 1 0.0025317731 4.1986064e-06 +CCl4_ NE 1 0.00179023 2.96886e-06 ; scaled +CCl4 NE_ 1 0.00179023 2.96886e-06 ; scaled +CCl4_ NE_ 1 0.00126589 2.0993e-06 ; scaled +CCl4 C 1 0.002481507 6.1256096e-06 +CCl4_ C 1 0.00175469 4.33146e-06 ; scaled +CCl4 C_ 1 0.00175469 4.33146e-06 ; scaled +CCl4_ C_ 1 0.00124075 3.0628e-06 ; scaled +CCl4 CH0 1 0.0025112563 3.9504944e-05 +CCl4_ CH0 1 0.00177573 2.79342e-05 ; scaled +CCl4 CH0_ 1 0.00177573 2.79342e-05 ; scaled +CCl4_ CH0_ 1 0.00125563 1.97525e-05 ; scaled +CCl4 CH1 1 0.0039956468 2.715448e-05 +CCl4_ CH1 1 0.00282535 1.92011e-05 ; scaled +CCl4 CH1_ 1 0.00282535 1.92011e-05 ; scaled +CCl4_ CH1_ 1 0.00199782 1.35772e-05 ; scaled +CCl4 CH2 1 0.0044326546 1.606663e-05 +CCl4_ CH2 1 0.00313436 1.13608e-05 ; scaled +CCl4 CH2_ 1 0.00313436 1.13608e-05 ; scaled +CCl4_ CH2_ 1 0.00221633 8.03331e-06 ; scaled +CCl4 CH3 1 0.0050291806 1.4230602e-05 +CCl4_ CH3 1 0.00355617 1.00626e-05 ; scaled +CCl4 CH3_ 1 0.00355617 1.00626e-05 ; scaled +CCl4_ CH3_ 1 0.00251459 7.1153e-06 ; scaled +CCl4 CH4 1 0.0058883216 1.6160362e-05 +CCl4_ CH4 1 0.00416367 1.14271e-05 ; scaled +CCl4 CH4_ 1 0.00416367 1.14271e-05 ; scaled +CCl4_ CH4_ 1 0.00294416 8.08018e-06 ; scaled +CCl4 CH2r 1 0.0043926469 1.460277e-05 +CCl4_ CH2r 1 0.00310607 1.03257e-05 ; scaled +CCl4 CH2r_ 1 0.00310607 1.03257e-05 ; scaled +CCl4_ CH2r_ 1 0.00219632 7.30138e-06 ; scaled +CCl4 CR1 1 0.003808431 1.0718438e-05 +CCl4_ CR1 1 0.00269297 7.57908e-06 ; scaled +CCl4 CR1_ 1 0.00269297 7.57908e-06 ; scaled +CCl4_ CR1_ 1 0.00190422 5.35922e-06 ; scaled +CCl4 HC 1 0.0004718864 3.390864e-07 +CCl4_ HC 1 0.000333674 2.3977e-07 ; scaled +CCl4 HC_ 1 0.000333674 2.3977e-07 ; scaled +CCl4_ HC_ 1 0.000235943 1.69543e-07 ; scaled +CCl4 H 1 0 0 +CCl4_ H 1 0 0 ; scaled +CCl4 H_ 1 0 0 ; scaled +CCl4_ H_ 1 0 0 ; scaled +CCl4 DUM 1 0 0 +CCl4_ DUM 1 0 0 ; scaled +CCl4 DUM_ 1 0 0 ; scaled +CCl4_ DUM_ 1 0 0 ; scaled +CCl4 S 1 0.0051250966 9.9685888e-06 +CCl4_ S 1 0.00362399 7.04886e-06 ; scaled +CCl4 S_ 1 0.00362399 7.04886e-06 ; scaled +CCl4_ S_ 1 0.00256255 4.98429e-06 ; scaled +CCl4 CU1+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU1+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU1+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU1+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 CU2+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU2+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU2+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU2+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 FE 1 0 0 +CCl4_ FE 1 0 0 ; scaled +CCl4 FE_ 1 0 0 ; scaled +CCl4_ FE_ 1 0 0 ; scaled +CCl4 ZN2+ 1 0.0010489214 2.6785069e-07 +CCl4_ ZN2+ 1 0.000741699 1.89399e-07 ; scaled +CCl4 ZN2+_ 1 0.000741699 1.89399e-07 ; scaled +CCl4_ ZN2+_ 1 0.000524461 1.33925e-07 ; scaled +CCl4 MG2+ 1 0.00041443936 1.6094198e-07 +CCl4_ MG2+ 1 0.000293053 1.13803e-07 ; scaled +CCl4 MG2+_ 1 0.000293053 1.13803e-07 ; scaled +CCl4_ MG2+_ 1 0.00020722 8.0471e-08 ; scaled +CCl4 CA2+ 1 0.0016259564 1.9454738e-06 +CCl4_ CA2+ 1 0.00114972 1.37566e-06 ; scaled +CCl4 CA2+_ 1 0.00114972 1.37566e-06 ; scaled +CCl4_ CA2+_ 1 0.000812978 9.72737e-07 ; scaled +CCl4 P 1 0.0062268488 1.2987285e-05 +CCl4_ P 1 0.00440305 9.1834e-06 ; scaled +CCl4 P_ 1 0.00440305 9.1834e-06 ; scaled +CCl4_ P_ 1 0.00311342 6.49364e-06 ; scaled +CCl4 AR 1 0.0040597618 8.6508384e-06 +CCl4_ AR 1 0.00287069 6.11707e-06 ; scaled +CCl4 AR_ 1 0.00287069 6.11707e-06 ; scaled +CCl4_ AR_ 1 0.00202988 4.32542e-06 ; scaled +CCl4 F 1 0.0017603414 2.404481e-06 +CCl4_ F 1 0.00124475 1.70022e-06 ; scaled +CCl4 F_ 1 0.00124475 1.70022e-06 ; scaled +CCl4_ F_ 1 0.000880171 1.20224e-06 ; scaled +CCl4 CL 1 0.004801957 1.0781845e-05 +CCl4_ CL 1 0.0033955 7.62392e-06 ; scaled +CCl4 CL_ 1 0.0033955 7.62392e-06 ; scaled +CCl4_ CL_ 1 0.00240098 5.39092e-06 ; scaled +CCl4 BR 1 0.0085298596 2.2308026e-05 +CCl4_ BR 1 0.00603152 1.57742e-05 ; scaled +CCl4 BR_ 1 0.00603152 1.57742e-05 ; scaled +CCl4_ BR_ 1 0.00426493 1.1154e-05 ; scaled +CCl4 CMet 1 0.0048322193 1.212992e-05 +CCl4_ CMet 1 0.0034169 8.57715e-06 ; scaled +CCl4 CMet_ 1 0.0034169 8.57715e-06 ; scaled +CCl4_ CMet_ 1 0.00241611 6.06496e-06 ; scaled +CCl4 OMet 1 0.0024394475 4.20412e-06 +CCl4_ OMet 1 0.00172495 2.97276e-06 ; scaled +CCl4 OMet_ 1 0.00172495 2.97276e-06 ; scaled +CCl4_ OMet_ 1 0.00121972 2.10206e-06 ; scaled +CCl4 NA+ 1 0.00043541779 3.99736e-07 +CCl4_ NA+ 1 0.000307887 2.82656e-07 ; scaled +CCl4 NA+_ 1 0.000307887 2.82656e-07 ; scaled +CCl4_ NA+_ 1 0.000217709 1.99868e-07 ; scaled +CCl4 CL- 1 0.00602681 2.8505312e-05 +CCl4_ CL- 1 0.0042616 2.01563e-05 ; scaled +CCl4 CL-_ 1 0.0042616 2.01563e-05 ; scaled +CCl4_ CL-_ 1 0.0030134 1.42527e-05 ; scaled +CCl4 CChl 1 0.0026308693 5.5577088e-06 +CCl4_ CChl 1 0.00186031 3.92989e-06 ; scaled +CCl4 CChl_ 1 0.00186031 3.92989e-06 ; scaled +CCl4_ CChl_ 1 0.00131543 2.77885e-06 ; scaled +CCl4 CLChl 1 0.0046748042 1.0228004e-05 +CCl4_ CLChl 1 0.00330559 7.23229e-06 ; scaled +CCl4 CLChl_ 1 0.00330559 7.23229e-06 ; scaled +CCl4_ CLChl_ 1 0.0023374 5.114e-06 ; scaled +CCl4 HChl 1 0.00031493288 1.807744e-07 +CCl4_ HChl 1 0.000222691 1.27827e-07 ; scaled +CCl4 HChl_ 1 0.000222691 1.27827e-07 ; scaled +CCl4_ HChl_ 1 0.000157466 9.03872e-08 ; scaled +CCl4 SDmso 1 0.0052712788 1.2782179e-05 +CCl4_ SDmso 1 0.00372736 9.03837e-06 ; scaled +CCl4 SDmso_ 1 0.00372736 9.03837e-06 ; scaled +CCl4_ SDmso_ 1 0.00263564 6.39109e-06 ; scaled +CCl4 CDmso 1 0.0050291806 1.4230602e-05 +CCl4_ CDmso 1 0.00355617 1.00626e-05 ; scaled +CCl4 CDmso_ 1 0.00355617 1.00626e-05 ; scaled +CCl4_ CDmso_ 1 0.00251459 7.1153e-06 ; scaled +CCl4 ODmso 1 0.0024441664 2.3897596e-06 +CCl4_ ODmso 1 0.00172829 1.68982e-06 ; scaled +CCl4 ODmso_ 1 0.00172829 1.68982e-06 ; scaled +CCl4_ ODmso_ 1 0.00122208 1.19488e-06 ; scaled +CLCl4 O 1 0.0041472796 3.5732e-06 +CLCl4_ O 1 0.00293257 2.52663e-06 ; scaled +CLCl4 O_ 1 0.00293257 2.52663e-06 ; scaled +CLCl4_ O_ 1 0.00207364 1.7866e-06 ; scaled +CLCl4 OM 1 0.0041472796 3.0768825e-06 +CLCl4_ OM 1 0.00293257 2.17568e-06 ; scaled +CLCl4 OM_ 1 0.00293257 2.17568e-06 ; scaled +CLCl4_ OM_ 1 0.00207364 1.53844e-06 ; scaled +CLCl4 OA 1 0.0041472796 3.93052e-06 +CLCl4_ OA 1 0.00293257 2.7793e-06 ; scaled +CLCl4 OA_ 1 0.00293257 2.7793e-06 ; scaled +CLCl4_ OA_ 1 0.00207364 1.96526e-06 ; scaled +CLCl4 OE 1 0.0041472796 3.93052e-06 +CLCl4_ OE 1 0.00293257 2.7793e-06 ; scaled +CLCl4 OE_ 1 0.00293257 2.7793e-06 ; scaled +CLCl4_ OE_ 1 0.00207364 1.96526e-06 ; scaled +CLCl4 OW 1 0.0044612032 5.7993036e-06 +CLCl4_ OW 1 0.00315455 4.10073e-06 ; scaled +CLCl4 OW_ 1 0.00315455 4.10073e-06 ; scaled +CLCl4_ OW_ 1 0.0022306 2.89965e-06 ; scaled +CLCl4 N 1 0.0043042414 5.4419836e-06 +CLCl4_ N 1 0.00304356 3.84806e-06 ; scaled +CLCl4 N_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ N_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NT 1 0.0043042414 5.4419836e-06 +CLCl4_ NT 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NT_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NT_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NL 1 0.0043042414 5.4419836e-06 +CLCl4_ NL 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NL_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NL_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NR 1 0.0043042414 5.4419836e-06 +CLCl4_ NR 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NR_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NR_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NZ 1 0.0043042414 5.4419836e-06 +CLCl4_ NZ 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NZ_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NZ_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 NE 1 0.0043042414 5.4419836e-06 +CLCl4_ NE 1 0.00304356 3.84806e-06 ; scaled +CLCl4 NE_ 1 0.00304356 3.84806e-06 ; scaled +CLCl4_ NE_ 1 0.00215212 2.72099e-06 ; scaled +CLCl4 C 1 0.0042187844 7.9396504e-06 +CLCl4_ C 1 0.00298313 5.61418e-06 ; scaled +CLCl4 C_ 1 0.00298313 5.61418e-06 ; scaled +CLCl4_ C_ 1 0.00210939 3.96983e-06 ; scaled +CLCl4 CH0 1 0.004269361 5.1203956e-05 +CLCl4_ CH0 1 0.00301889 3.62067e-05 ; scaled +CLCl4 CH0_ 1 0.00301889 3.62067e-05 ; scaled +CLCl4_ CH0_ 1 0.00213468 2.5602e-05 ; scaled +CLCl4 CH1 1 0.0067929579 3.519602e-05 +CLCl4_ CH1 1 0.00480335 2.48873e-05 ; scaled +CLCl4 CH1_ 1 0.00480335 2.48873e-05 ; scaled +CLCl4_ CH1_ 1 0.00339648 1.7598e-05 ; scaled +CLCl4 CH2 1 0.0075359104 2.082461e-05 +CLCl4_ CH2 1 0.00532869 1.47252e-05 ; scaled +CLCl4 CH2_ 1 0.00532869 1.47252e-05 ; scaled +CLCl4_ CH2_ 1 0.00376796 1.04123e-05 ; scaled +CLCl4 CH3 1 0.008550058 1.8444858e-05 +CLCl4_ CH3 1 0.0060458 1.30425e-05 ; scaled +CLCl4 CH3_ 1 0.0060458 1.30425e-05 ; scaled +CLCl4_ CH3_ 1 0.00427503 9.22243e-06 ; scaled +CLCl4 CH4 1 0.010010675 2.0946098e-05 +CLCl4_ CH4 1 0.00707862 1.48111e-05 ; scaled +CLCl4 CH4_ 1 0.00707862 1.48111e-05 ; scaled +CLCl4_ CH4_ 1 0.00500534 1.0473e-05 ; scaled +CLCl4 CH2r 1 0.0074678936 1.892724e-05 +CLCl4_ CH2r 1 0.0052806 1.33836e-05 ; scaled +CLCl4 CH2r_ 1 0.0052806 1.33836e-05 ; scaled +CLCl4_ CH2r_ 1 0.00373395 9.46362e-06 ; scaled +CLCl4 CR1 1 0.0064746742 1.3892602e-05 +CLCl4_ CR1 1 0.00457829 9.82355e-06 ; scaled +CLCl4 CR1_ 1 0.00457829 9.82355e-06 ; scaled +CLCl4_ CR1_ 1 0.00323734 6.9463e-06 ; scaled +CLCl4 HC 1 0.0008022492 4.395036e-07 +CLCl4_ HC 1 0.000567276 3.10776e-07 ; scaled +CLCl4 HC_ 1 0.000567276 3.10776e-07 ; scaled +CLCl4_ HC_ 1 0.000401125 2.19752e-07 ; scaled +CLCl4 H 1 0 0 +CLCl4_ H 1 0 0 ; scaled +CLCl4 H_ 1 0 0 ; scaled +CLCl4_ H_ 1 0 0 ; scaled +CLCl4 DUM 1 0 0 +CLCl4_ DUM 1 0 0 ; scaled +CLCl4 DUM_ 1 0 0 ; scaled +CLCl4_ DUM_ 1 0 0 ; scaled +CLCl4 S 1 0.0087131239 1.2920691e-05 +CLCl4_ S 1 0.00616111 9.13631e-06 ; scaled +CLCl4 S_ 1 0.00616111 9.13631e-06 ; scaled +CLCl4_ S_ 1 0.00435656 6.46035e-06 ; scaled +CLCl4 CU1+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU1+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU1+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU1+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 CU2+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU2+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU2+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU2+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 FE 1 0 0 +CLCl4_ FE 1 0 0 ; scaled +CLCl4 FE_ 1 0 0 ; scaled +CLCl4_ FE_ 1 0 0 ; scaled +CLCl4 ZN2+ 1 0.0017832604 3.4717211e-07 +CLCl4_ ZN2+ 1 0.00126096 2.45488e-07 ; scaled +CLCl4 ZN2+_ 1 0.00126096 2.45488e-07 ; scaled +CLCl4_ ZN2+_ 1 0.00089163 1.73586e-07 ; scaled +CLCl4 MG2+ 1 0.00070458408 2.0860342e-07 +CLCl4_ MG2+ 1 0.000498216 1.47505e-07 ; scaled +CLCl4 MG2+_ 1 0.000498216 1.47505e-07 ; scaled +CLCl4_ MG2+_ 1 0.000352292 1.04302e-07 ; scaled +CLCl4 CA2+ 1 0.0027642717 2.5216072e-06 +CLCl4_ CA2+ 1 0.00195464 1.78305e-06 ; scaled +CLCl4 CA2+_ 1 0.00195464 1.78305e-06 ; scaled +CLCl4_ CA2+_ 1 0.00138214 1.2608e-06 ; scaled +CLCl4 P 1 0.010586201 1.6833345e-05 +CLCl4_ P 1 0.00748557 1.1903e-05 ; scaled +CLCl4 P_ 1 0.00748557 1.1903e-05 ; scaled +CLCl4_ P_ 1 0.0052931 8.41667e-06 ; scaled +CLCl4 AR 1 0.0069019592 1.1212702e-05 +CLCl4_ AR 1 0.00488042 7.92858e-06 ; scaled +CLCl4 AR_ 1 0.00488042 7.92858e-06 ; scaled +CLCl4_ AR_ 1 0.00345098 5.60635e-06 ; scaled +CLCl4 F 1 0.0029927383 3.116545e-06 +CLCl4_ F 1 0.00211619 2.20373e-06 ; scaled +CLCl4 F_ 1 0.00211619 2.20373e-06 ; scaled +CLCl4_ F_ 1 0.00149637 1.55827e-06 ; scaled +CLCl4 CL 1 0.0081637576 1.3974785e-05 +CLCl4_ CL 1 0.00577265 9.88167e-06 ; scaled +CLCl4 CL_ 1 0.00577265 9.88167e-06 ; scaled +CLCl4_ CL_ 1 0.00408188 6.98739e-06 ; scaled +CLCl4 BR 1 0.014501526 2.8914334e-05 +CLCl4_ BR 1 0.0102541 2.04455e-05 ; scaled +CLCl4 BR_ 1 0.0102541 2.04455e-05 ; scaled +CLCl4_ BR_ 1 0.00725076 1.44572e-05 ; scaled +CLCl4 CMet 1 0.0082152062 1.572208e-05 +CLCl4_ CMet 1 0.00580903 1.11172e-05 ; scaled +CLCl4 CMet_ 1 0.00580903 1.11172e-05 ; scaled +CLCl4_ CMet_ 1 0.0041076 7.86104e-06 ; scaled +CLCl4 OMet 1 0.0041472796 5.44913e-06 +CLCl4_ OMet 1 0.00293257 3.85312e-06 ; scaled +CLCl4 OMet_ 1 0.00293257 3.85312e-06 ; scaled +CLCl4_ OMet_ 1 0.00207364 2.72456e-06 ; scaled +CLCl4 NA+ 1 0.00074024929 5.18114e-07 +CLCl4_ NA+ 1 0.000523435 3.66362e-07 ; scaled +CLCl4 NA+_ 1 0.000523435 3.66362e-07 ; scaled +CLCl4_ NA+_ 1 0.000370125 2.59057e-07 ; scaled +CLCl4 CL- 1 0.010246117 3.6946888e-05 +CLCl4_ CL- 1 0.0072451 2.61254e-05 ; scaled +CLCl4 CL-_ 1 0.0072451 2.61254e-05 ; scaled +CLCl4_ CL-_ 1 0.00512306 1.84734e-05 ; scaled +CLCl4 CChl 1 0.0044727137 7.2035712e-06 +CLCl4_ CChl 1 0.00316269 5.09369e-06 ; scaled +CLCl4 CChl_ 1 0.00316269 5.09369e-06 ; scaled +CLCl4_ CChl_ 1 0.00223636 3.60179e-06 ; scaled +CLCl4 CLChl 1 0.0079475863 1.3256929e-05 +CLCl4_ CLChl 1 0.00561979 9.37406e-06 ; scaled +CLCl4 CLChl_ 1 0.00561979 9.37406e-06 ; scaled +CLCl4_ CLChl_ 1 0.00397379 6.62846e-06 ; scaled +CLCl4 HChl 1 0.00053541414 2.3430902e-07 +CLCl4_ HChl 1 0.000378595 1.65681e-07 ; scaled +CLCl4 HChl_ 1 0.000378595 1.65681e-07 ; scaled +CLCl4_ HChl_ 1 0.000267707 1.17155e-07 ; scaled +CLCl4 SDmso 1 0.0089616468 1.6567499e-05 +CLCl4_ SDmso 1 0.00633684 1.1715e-05 ; scaled +CLCl4 SDmso_ 1 0.00633684 1.1715e-05 ; scaled +CLCl4_ SDmso_ 1 0.00448082 8.28375e-06 ; scaled +CLCl4 CDmso 1 0.008550058 1.8444858e-05 +CLCl4_ CDmso 1 0.0060458 1.30425e-05 ; scaled +CLCl4 CDmso_ 1 0.0060458 1.30425e-05 ; scaled +CLCl4_ CDmso_ 1 0.00427503 9.22243e-06 ; scaled +CLCl4 ODmso 1 0.0041553021 3.0974642e-06 +CLCl4_ ODmso 1 0.00293824 2.19024e-06 ; scaled +CLCl4 ODmso_ 1 0.00293824 2.19024e-06 ; scaled +CLCl4_ ODmso_ 1 0.00207765 1.54873e-06 ; scaled +CLCl4 CCl4 1 0.0044727137 9.8505978e-06 +CLCl4_ CCl4 1 0.00316269 6.96542e-06 ; scaled +CLCl4 CCl4_ 1 0.00316269 6.96542e-06 ; scaled +CLCl4_ CCl4_ 1 0.00223636 4.9253e-06 ; scaled +FTFE O 1 0.0016322592 1e-06 +FTFE_ O 1 0.00115418 7.07107e-07 ; scaled +FTFE O_ 1 0.00115418 7.07107e-07 ; scaled +FTFE_ O_ 1 0.00081613 5e-07 ; scaled +FTFE OM 1 0.0016322592 8.611e-07 +FTFE_ OM 1 0.00115418 6.0889e-07 ; scaled +FTFE OM_ 1 0.00115418 6.0889e-07 ; scaled +FTFE_ OM_ 1 0.00081613 4.3055e-07 ; scaled +FTFE OA 1 0.0016322592 1.227e-06 +FTFE_ OA 1 0.00115418 8.6762e-07 ; scaled +FTFE OA_ 1 0.00115418 8.6762e-07 ; scaled +FTFE_ OA_ 1 0.00081613 6.135e-07 ; scaled +FTFE OE 1 0.0016322592 1.1e-06 +FTFE_ OE 1 0.00115418 7.77817e-07 ; scaled +FTFE OE_ 1 0.00115418 7.77817e-07 ; scaled +FTFE_ OE_ 1 0.00081613 5.5e-07 ; scaled +FTFE OW 1 0.0017558112 1.623e-06 +FTFE_ OW 1 0.00124155 1.14763e-06 ; scaled +FTFE OW_ 1 0.00124155 1.14763e-06 ; scaled +FTFE_ OW_ 1 0.000877906 8.115e-07 ; scaled +FTFE N 1 0.0016940352 1.943e-06 +FTFE_ N 1 0.00119786 1.37391e-06 ; scaled +FTFE N_ 1 0.00119786 1.37391e-06 ; scaled +FTFE_ N_ 1 0.000847018 9.715e-07 ; scaled +FTFE NT 1 0.0016940352 2.25e-06 +FTFE_ NT 1 0.00119786 1.59099e-06 ; scaled +FTFE NT_ 1 0.00119786 1.59099e-06 ; scaled +FTFE_ NT_ 1 0.000847018 1.125e-06 ; scaled +FTFE NL 1 0.0016940352 3.068e-06 +FTFE_ NL 1 0.00119786 2.1694e-06 ; scaled +FTFE NL_ 1 0.00119786 2.1694e-06 ; scaled +FTFE_ NL_ 1 0.000847018 1.534e-06 ; scaled +FTFE NR 1 0.0016940352 1.841e-06 +FTFE_ NR 1 0.00119786 1.30178e-06 ; scaled +FTFE NR_ 1 0.00119786 1.30178e-06 ; scaled +FTFE_ NR_ 1 0.000847018 9.205e-07 ; scaled +FTFE NZ 1 0.0016940352 2.148e-06 +FTFE_ NZ 1 0.00119786 1.51887e-06 ; scaled +FTFE NZ_ 1 0.00119786 1.51887e-06 ; scaled +FTFE_ NZ_ 1 0.000847018 1.074e-06 ; scaled +FTFE NE 1 0.0016940352 1.984e-06 +FTFE_ NE 1 0.00119786 1.4029e-06 ; scaled +FTFE NE_ 1 0.00119786 1.4029e-06 ; scaled +FTFE_ NE_ 1 0.000847018 9.92e-07 ; scaled +FTFE C 1 0.0016604016 2.222e-06 +FTFE_ C 1 0.00117408 1.57119e-06 ; scaled +FTFE C_ 1 0.00117408 1.57119e-06 ; scaled +FTFE_ C_ 1 0.000830201 1.111e-06 ; scaled +FTFE CH0 1 0.0016803072 1.433e-05 +FTFE_ CH0 1 0.00118816 1.01328e-05 ; scaled +FTFE CH0_ 1 0.00118816 1.01328e-05 ; scaled +FTFE_ CH0_ 1 0.000840154 7.165e-06 ; scaled +FTFE CH1 1 0.002673528 9.85e-06 +FTFE_ CH1 1 0.00189047 6.965e-06 ; scaled +FTFE CH1_ 1 0.00189047 6.965e-06 ; scaled +FTFE_ CH1_ 1 0.00133676 4.925e-06 ; scaled +FTFE CH2 1 0.0029659344 5.828e-06 +FTFE_ CH2 1 0.00209723 4.12102e-06 ; scaled +FTFE CH2_ 1 0.00209723 4.12102e-06 ; scaled +FTFE_ CH2_ 1 0.00148297 2.914e-06 ; scaled +FTFE CH3 1 0.003365076 5.162e-06 +FTFE_ CH3 1 0.00237947 3.65009e-06 ; scaled +FTFE CH3_ 1 0.00237947 3.65009e-06 ; scaled +FTFE_ CH3_ 1 0.00168254 2.581e-06 ; scaled +FTFE CH4 1 0.003939936 5.862e-06 +FTFE_ CH4 1 0.00278596 4.14506e-06 ; scaled +FTFE CH4_ 1 0.00278596 4.14506e-06 ; scaled +FTFE_ CH4_ 1 0.00196997 2.931e-06 ; scaled +FTFE CH2r 1 0.0029391648 5.297e-06 +FTFE_ CH2r 1 0.0020783 3.74554e-06 ; scaled +FTFE CH2r_ 1 0.0020783 3.74554e-06 ; scaled +FTFE_ CH2r_ 1 0.00146958 2.6485e-06 ; scaled +FTFE CR1 1 0.00254826 3.888e-06 +FTFE_ CR1 1 0.00180189 2.74923e-06 ; scaled +FTFE CR1_ 1 0.00180189 2.74923e-06 ; scaled +FTFE_ CR1_ 1 0.00127413 1.944e-06 ; scaled +FTFE HC 1 0.000315744 1.23e-07 +FTFE_ HC 1 0.000223265 8.69741e-08 ; scaled +FTFE HC_ 1 0.000223265 8.69741e-08 ; scaled +FTFE_ HC_ 1 0.000157872 6.15e-08 ; scaled +FTFE H 1 0 0 +FTFE_ H 1 0 0 ; scaled +FTFE H_ 1 0 0 ; scaled +FTFE_ H_ 1 0 0 ; scaled +FTFE DUM 1 0 0 +FTFE_ DUM 1 0 0 ; scaled +FTFE DUM_ 1 0 0 ; scaled +FTFE_ DUM_ 1 0 0 ; scaled +FTFE S 1 0.0034292544 3.616e-06 +FTFE_ S 1 0.00242485 2.5569e-06 ; scaled +FTFE S_ 1 0.00242485 2.5569e-06 ; scaled +FTFE_ S_ 1 0.00171463 1.808e-06 ; scaled +FTFE CU1+ 1 0.000701844 2.25e-07 +FTFE_ CU1+ 1 0.000496279 1.59099e-07 ; scaled +FTFE CU1+_ 1 0.000496279 1.59099e-07 ; scaled +FTFE_ CU1+_ 1 0.000350922 1.125e-07 ; scaled +FTFE CU2+ 1 0.000701844 4.091e-07 +FTFE_ CU2+ 1 0.000496279 2.89277e-07 ; scaled +FTFE CU2+_ 1 0.000496279 2.89277e-07 ; scaled +FTFE_ CU2+_ 1 0.000350922 2.0455e-07 ; scaled +FTFE FE 1 0 0 +FTFE_ FE 1 0 0 ; scaled +FTFE FE_ 1 0 0 ; scaled +FTFE_ FE_ 1 0 0 ; scaled +FTFE ZN2+ 1 0.000701844 9.716e-08 +FTFE_ ZN2+ 1 0.000496279 6.87025e-08 ; scaled +FTFE ZN2+_ 1 0.000496279 6.87025e-08 ; scaled +FTFE_ ZN2+_ 1 0.000350922 4.858e-08 ; scaled +FTFE MG2+ 1 0.0002773056 5.838e-08 +FTFE_ MG2+ 1 0.000196085 4.12809e-08 ; scaled +FTFE MG2+_ 1 0.000196085 4.12809e-08 ; scaled +FTFE_ MG2+_ 1 0.000138653 2.919e-08 ; scaled +FTFE CA2+ 1 0.001087944 7.057e-07 +FTFE_ CA2+ 1 0.000769293 4.99005e-07 ; scaled +FTFE CA2+_ 1 0.000769293 4.99005e-07 ; scaled +FTFE_ CA2+_ 1 0.000543972 3.5285e-07 ; scaled +FTFE P 1 0.004166448 4.711e-06 +FTFE_ P 1 0.00294612 3.33118e-06 ; scaled +FTFE P_ 1 0.00294612 3.33118e-06 ; scaled +FTFE_ P_ 1 0.00208322 2.3555e-06 ; scaled +FTFE AR 1 0.002716428 3.138e-06 +FTFE_ AR 1 0.0019208 2.2189e-06 ; scaled +FTFE AR_ 1 0.0019208 2.2189e-06 ; scaled +FTFE_ AR_ 1 0.00135821 1.569e-06 ; scaled +FTFE F 1 0.0011778624 8.722e-07 +FTFE_ F 1 0.000832874 6.16739e-07 ; scaled +FTFE F_ 1 0.000832874 6.16739e-07 ; scaled +FTFE_ F_ 1 0.000588931 4.361e-07 ; scaled +FTFE CL 1 0.0032130384 3.911e-06 +FTFE_ CL 1 0.00227196 2.76549e-06 ; scaled +FTFE CL_ 1 0.00227196 2.76549e-06 ; scaled +FTFE_ CL_ 1 0.00160652 1.9555e-06 ; scaled +FTFE BR 1 0.005707416 8.092e-06 +FTFE_ BR 1 0.00403575 5.72191e-06 ; scaled +FTFE BR_ 1 0.00403575 5.72191e-06 ; scaled +FTFE_ BR_ 1 0.00285371 4.046e-06 ; scaled +FTFE CMet 1 0.0032332872 4.4e-06 +FTFE_ CMet 1 0.00228628 3.11127e-06 ; scaled +FTFE CMet_ 1 0.00228628 3.11127e-06 ; scaled +FTFE_ CMet_ 1 0.00161664 2.2e-06 ; scaled +FTFE OMet 1 0.0016322592 1.525e-06 +FTFE_ OMet 1 0.00115418 1.07834e-06 ; scaled +FTFE OMet_ 1 0.00115418 1.07834e-06 ; scaled +FTFE_ OMet_ 1 0.00081613 7.625e-07 ; scaled +FTFE NA+ 1 0.00029134248 1.45e-07 +FTFE_ NA+ 1 0.00020601 1.0253e-07 ; scaled +FTFE NA+_ 1 0.00020601 1.0253e-07 ; scaled +FTFE_ NA+_ 1 0.000145671 7.25e-08 ; scaled +FTFE CL- 1 0.0040326 1.034e-05 +FTFE_ CL- 1 0.00285148 7.31148e-06 ; scaled +FTFE CL-_ 1 0.00285148 7.31148e-06 ; scaled +FTFE_ CL-_ 1 0.0020163 5.17e-06 ; scaled +FTFE CChl 1 0.0017603414 2.016e-06 +FTFE_ CChl 1 0.00124475 1.42553e-06 ; scaled +FTFE CChl_ 1 0.00124475 1.42553e-06 ; scaled +FTFE_ CChl_ 1 0.000880171 1.008e-06 ; scaled +FTFE CLChl 1 0.0031279591 3.7101e-06 +FTFE_ CLChl 1 0.0022118 2.62344e-06 ; scaled +FTFE CLChl_ 1 0.0022118 2.62344e-06 ; scaled +FTFE_ CLChl_ 1 0.00156398 1.85505e-06 ; scaled +FTFE HChl 1 0.0002107248 6.5574e-08 +FTFE_ HChl 1 0.000149005 4.63678e-08 ; scaled +FTFE HChl_ 1 0.000149005 4.63678e-08 ; scaled +FTFE_ HChl_ 1 0.000105362 3.2787e-08 ; scaled +FTFE SDmso 1 0.0035270664 4.6366e-06 +FTFE_ SDmso 1 0.00249401 3.27857e-06 ; scaled +FTFE SDmso_ 1 0.00249401 3.27857e-06 ; scaled +FTFE_ SDmso_ 1 0.00176353 2.3183e-06 ; scaled +FTFE CDmso 1 0.003365076 5.162e-06 +FTFE_ CDmso 1 0.00237947 3.65009e-06 ; scaled +FTFE CDmso_ 1 0.00237947 3.65009e-06 ; scaled +FTFE_ CDmso_ 1 0.00168254 2.581e-06 ; scaled +FTFE ODmso 1 0.0016354166 8.6686e-07 +FTFE_ ODmso 1 0.00115641 6.12963e-07 ; scaled +FTFE ODmso_ 1 0.00115641 6.12963e-07 ; scaled +FTFE_ ODmso_ 1 0.000817708 4.3343e-07 ; scaled +FTFE CCl4 1 0.0017603414 2.7568e-06 +FTFE_ CCl4 1 0.00124475 1.94935e-06 ; scaled +FTFE CCl4_ 1 0.00124475 1.94935e-06 ; scaled +FTFE_ CCl4_ 1 0.000880171 1.3784e-06 ; scaled +FTFE CLCl4 1 0.0029927383 3.5732e-06 +FTFE_ CLCl4 1 0.00211619 2.52663e-06 ; scaled +FTFE CLCl4_ 1 0.00211619 2.52663e-06 ; scaled +FTFE_ CLCl4_ 1 0.00149637 1.7866e-06 ; scaled +CTFE O 1 0.0023009528 1.837e-06 +CTFE_ O 1 0.00162702 1.29896e-06 ; scaled +CTFE O_ 1 0.00162702 1.29896e-06 ; scaled +CTFE_ O_ 1 0.00115048 9.185e-07 ; scaled +CTFE OM 1 0.0023009528 1.5818407e-06 +CTFE_ OM 1 0.00162702 1.11853e-06 ; scaled +CTFE OM_ 1 0.00162702 1.11853e-06 ; scaled +CTFE_ OM_ 1 0.00115048 7.9092e-07 ; scaled +CTFE OA 1 0.0023009528 2.0207e-06 +CTFE_ OA 1 0.00162702 1.42885e-06 ; scaled +CTFE OA_ 1 0.00162702 1.42885e-06 ; scaled +CTFE_ OA_ 1 0.00115048 1.01035e-06 ; scaled +CTFE OE 1 0.0023009528 2.0207e-06 +CTFE_ OE 1 0.00162702 1.42885e-06 ; scaled +CTFE OE_ 1 0.00162702 1.42885e-06 ; scaled +CTFE_ OE_ 1 0.00115048 1.01035e-06 ; scaled +CTFE OW 1 0.0024751208 2.981451e-06 +CTFE_ OW 1 0.00175017 2.1082e-06 ; scaled +CTFE OW_ 1 0.00175017 2.1082e-06 ; scaled +CTFE_ OW_ 1 0.00123756 1.49073e-06 ; scaled +CTFE N 1 0.0023880368 2.797751e-06 +CTFE_ N 1 0.0016886 1.97831e-06 ; scaled +CTFE N_ 1 0.0016886 1.97831e-06 ; scaled +CTFE_ N_ 1 0.00119402 1.39888e-06 ; scaled +CTFE NT 1 0.0023880368 2.797751e-06 +CTFE_ NT 1 0.0016886 1.97831e-06 ; scaled +CTFE NT_ 1 0.0016886 1.97831e-06 ; scaled +CTFE_ NT_ 1 0.00119402 1.39888e-06 ; scaled +CTFE NL 1 0.0023880368 2.797751e-06 +CTFE_ NL 1 0.0016886 1.97831e-06 ; scaled +CTFE NL_ 1 0.0016886 1.97831e-06 ; scaled +CTFE_ NL_ 1 0.00119402 1.39888e-06 ; scaled +CTFE NR 1 0.0023880368 2.797751e-06 +CTFE_ NR 1 0.0016886 1.97831e-06 ; scaled +CTFE NR_ 1 0.0016886 1.97831e-06 ; scaled +CTFE_ NR_ 1 0.00119402 1.39888e-06 ; scaled +CTFE NZ 1 0.0023880368 2.797751e-06 +CTFE_ NZ 1 0.0016886 1.97831e-06 ; scaled +CTFE NZ_ 1 0.0016886 1.97831e-06 ; scaled +CTFE_ NZ_ 1 0.00119402 1.39888e-06 ; scaled +CTFE NE 1 0.0023880368 2.797751e-06 +CTFE_ NE 1 0.0016886 1.97831e-06 ; scaled +CTFE NE_ 1 0.0016886 1.97831e-06 ; scaled +CTFE_ NE_ 1 0.00119402 1.39888e-06 ; scaled +CTFE C 1 0.0023406244 4.081814e-06 +CTFE_ C 1 0.00165507 2.88628e-06 ; scaled +CTFE C_ 1 0.00165507 2.88628e-06 ; scaled +CTFE_ C_ 1 0.00117031 2.04091e-06 ; scaled +CTFE CH0 1 0.0023686848 2.632421e-05 +CTFE_ CH0 1 0.00167491 1.8614e-05 ; scaled +CTFE CH0_ 1 0.00167491 1.8614e-05 ; scaled +CTFE_ CH0_ 1 0.00118434 1.31621e-05 ; scaled +CTFE CH1 1 0.003768802 1.809445e-05 +CTFE_ CH1 1 0.00266495 1.27947e-05 ; scaled +CTFE CH1_ 1 0.00266495 1.27947e-05 ; scaled +CTFE_ CH1_ 1 0.0018844 9.04723e-06 ; scaled +CTFE CH2 1 0.0041809996 1.0706036e-05 +CTFE_ CH2 1 0.00295641 7.57031e-06 ; scaled +CTFE CH2_ 1 0.00295641 7.57031e-06 ; scaled +CTFE_ CH2_ 1 0.0020905 5.35302e-06 ; scaled +CTFE CH3 1 0.004743659 9.482594e-06 +CTFE_ CH3 1 0.00335427 6.70521e-06 ; scaled +CTFE CH3_ 1 0.00335427 6.70521e-06 ; scaled +CTFE_ CH3_ 1 0.00237183 4.7413e-06 ; scaled +CTFE CH4 1 0.005554024 1.0768494e-05 +CTFE_ CH4 1 0.00392729 7.61448e-06 ; scaled +CTFE CH4_ 1 0.00392729 7.61448e-06 ; scaled +CTFE_ CH4_ 1 0.00277701 5.38425e-06 ; scaled +CTFE CH2r 1 0.0041432632 9.730589e-06 +CTFE_ CH2r 1 0.00292973 6.88057e-06 ; scaled +CTFE CH2r_ 1 0.00292973 6.88057e-06 ; scaled +CTFE_ CH2r_ 1 0.00207163 4.86529e-06 ; scaled +CTFE CR1 1 0.003592215 7.142256e-06 +CTFE_ CR1 1 0.00254008 5.05034e-06 ; scaled +CTFE CR1_ 1 0.00254008 5.05034e-06 ; scaled +CTFE_ CR1_ 1 0.00179611 3.57113e-06 ; scaled +CTFE HC 1 0.000445096 2.25951e-07 +CTFE_ HC 1 0.00031473 1.59771e-07 ; scaled +CTFE HC_ 1 0.00031473 1.59771e-07 ; scaled +CTFE_ HC_ 1 0.000222548 1.12976e-07 ; scaled +CTFE H 1 0 0 +CTFE_ H 1 0 0 ; scaled +CTFE H_ 1 0 0 ; scaled +CTFE_ H_ 1 0 0 ; scaled +CTFE DUM 1 0 0 +CTFE_ DUM 1 0 0 ; scaled +CTFE DUM_ 1 0 0 ; scaled +CTFE_ DUM_ 1 0 0 ; scaled +CTFE S 1 0.0048341296 6.642592e-06 +CTFE_ S 1 0.00341825 4.69702e-06 ; scaled +CTFE S_ 1 0.00341825 4.69702e-06 ; scaled +CTFE_ S_ 1 0.00241706 3.3213e-06 ; scaled +CTFE CU1+ 1 0.000989371 1.3151083e-07 +CTFE_ CU1+ 1 0.000699591 9.29922e-08 ; scaled +CTFE CU1+_ 1 0.000699591 9.29922e-08 ; scaled +CTFE_ CU1+_ 1 0.000494685 6.57554e-08 ; scaled +CTFE CU2+ 1 0.000989371 1.3151083e-07 +CTFE_ CU2+ 1 0.000699591 9.29922e-08 ; scaled +CTFE CU2+_ 1 0.000699591 9.29922e-08 ; scaled +CTFE_ CU2+_ 1 0.000494685 6.57554e-08 ; scaled +CTFE FE 1 0 0 +CTFE_ FE 1 0 0 ; scaled +CTFE FE_ 1 0 0 ; scaled +CTFE_ FE_ 1 0 0 ; scaled +CTFE ZN2+ 1 0.000989371 1.7848292e-07 +CTFE_ ZN2+ 1 0.000699591 1.26206e-07 ; scaled +CTFE ZN2+_ 1 0.000699591 1.26206e-07 ; scaled +CTFE_ ZN2+_ 1 0.000494685 8.92415e-08 ; scaled +CTFE MG2+ 1 0.0003909104 1.0724406e-07 +CTFE_ MG2+ 1 0.000276415 7.5833e-08 ; scaled +CTFE MG2+_ 1 0.000276415 7.5833e-08 ; scaled +CTFE_ MG2+_ 1 0.000195455 5.3622e-08 ; scaled +CTFE CA2+ 1 0.001533646 1.2963709e-06 +CTFE_ CA2+ 1 0.00108445 9.16673e-07 ; scaled +CTFE CA2+_ 1 0.00108445 9.16673e-07 ; scaled +CTFE_ CA2+_ 1 0.000766823 6.48185e-07 ; scaled +CTFE P 1 0.005873332 8.654107e-06 +CTFE_ P 1 0.00415307 6.11938e-06 ; scaled +CTFE P_ 1 0.00415307 6.11938e-06 ; scaled +CTFE_ P_ 1 0.00293667 4.32705e-06 ; scaled +CTFE AR 1 0.003829277 5.764506e-06 +CTFE_ AR 1 0.00270771 4.07612e-06 ; scaled +CTFE AR_ 1 0.00270771 4.07612e-06 ; scaled +CTFE_ AR_ 1 0.00191464 2.88225e-06 ; scaled +CTFE F 1 0.0016604016 1.6022314e-06 +CTFE_ F 1 0.00117408 1.13295e-06 ; scaled +CTFE F_ 1 0.00117408 1.13295e-06 ; scaled +CTFE_ F_ 1 0.000830201 8.01116e-07 ; scaled +CTFE CL 1 0.0045293356 7.184507e-06 +CTFE_ CL 1 0.00320272 5.08021e-06 ; scaled +CTFE CL_ 1 0.00320272 5.08021e-06 ; scaled +CTFE_ CL_ 1 0.00226467 3.59225e-06 ; scaled +CTFE BR 1 0.008045594 1.4865004e-05 +CTFE_ BR 1 0.00568909 1.05111e-05 ; scaled +CTFE BR_ 1 0.00568909 1.05111e-05 ; scaled +CTFE_ BR_ 1 0.0040228 7.4325e-06 ; scaled +CTFE CMet 1 0.0045578798 8.0828e-06 +CTFE_ CMet 1 0.00322291 5.7154e-06 ; scaled +CTFE CMet_ 1 0.00322291 5.7154e-06 ; scaled +CTFE_ CMet_ 1 0.00227894 4.0414e-06 ; scaled +CTFE OMet 1 0.0023009528 2.801425e-06 +CTFE_ OMet 1 0.00162702 1.98091e-06 ; scaled +CTFE OMet_ 1 0.00162702 1.98091e-06 ; scaled +CTFE_ OMet_ 1 0.00115048 1.40071e-06 ; scaled +CTFE NA+ 1 0.00041069782 2.66365e-07 +CTFE_ NA+ 1 0.000290407 1.88348e-07 ; scaled +CTFE NA+_ 1 0.000290407 1.88348e-07 ; scaled +CTFE_ NA+_ 1 0.000205349 1.33182e-07 ; scaled +CTFE CL- 1 0.00568465 1.899458e-05 +CTFE_ CL- 1 0.00401965 1.34312e-05 ; scaled +CTFE CL-_ 1 0.00401965 1.34312e-05 ; scaled +CTFE_ CL-_ 1 0.00284233 9.49729e-06 ; scaled +CTFE CChl 1 0.002481507 3.703392e-06 +CTFE_ CChl 1 0.00175469 2.61869e-06 ; scaled +CTFE CChl_ 1 0.00175469 2.61869e-06 ; scaled +CTFE_ CChl_ 1 0.00124075 1.8517e-06 ; scaled +CTFE CLChl 1 0.0044094016 6.8154537e-06 +CTFE_ CLChl 1 0.00311792 4.81925e-06 ; scaled +CTFE CLChl_ 1 0.00311792 4.81925e-06 ; scaled +CTFE_ CLChl_ 1 0.0022047 3.40773e-06 ; scaled +CTFE HChl 1 0.0002970532 1.2045944e-07 +CTFE_ HChl 1 0.000210048 8.51777e-08 ; scaled +CTFE HChl_ 1 0.000210048 8.51777e-08 ; scaled +CTFE_ HChl_ 1 0.000148527 6.02297e-08 ; scaled +CTFE SDmso 1 0.0049720126 8.5174342e-06 +CTFE_ SDmso 1 0.00351574 6.02274e-06 ; scaled +CTFE SDmso_ 1 0.00351574 6.02274e-06 ; scaled +CTFE_ SDmso_ 1 0.00248601 4.25872e-06 ; scaled +CTFE CDmso 1 0.004743659 9.482594e-06 +CTFE_ CDmso 1 0.00335427 6.70521e-06 ; scaled +CTFE CDmso_ 1 0.00335427 6.70521e-06 ; scaled +CTFE_ CDmso_ 1 0.00237183 4.7413e-06 ; scaled +CTFE ODmso 1 0.0023054038 1.5924218e-06 +CTFE_ ODmso 1 0.00163017 1.12601e-06 ; scaled +CTFE ODmso_ 1 0.00163017 1.12601e-06 ; scaled +CTFE_ ODmso_ 1 0.0011527 7.96211e-07 ; scaled +CTFE CCl4 1 0.002481507 5.0642416e-06 +CTFE_ CCl4 1 0.00175469 3.58096e-06 ; scaled +CTFE CCl4_ 1 0.00175469 3.58096e-06 ; scaled +CTFE_ CCl4_ 1 0.00124075 2.53212e-06 ; scaled +CTFE CLCl4 1 0.0042187844 6.5639684e-06 +CTFE_ CLCl4 1 0.00298313 4.64143e-06 ; scaled +CTFE CLCl4_ 1 0.00298313 4.64143e-06 ; scaled +CTFE_ CLCl4_ 1 0.00210939 3.28198e-06 ; scaled +CTFE FTFE 1 0.0016604016 1.837e-06 +CTFE_ FTFE 1 0.00117408 1.29896e-06 ; scaled +CTFE FTFE_ 1 0.00117408 1.29896e-06 ; scaled +CTFE_ FTFE_ 1 0.000830201 9.185e-07 ; scaled +CHTFE O 1 0.0040088324 5.077e-06 +CHTFE_ O 1 0.00283467 3.58998e-06 ; scaled +CHTFE O_ 1 0.00283467 3.58998e-06 ; scaled +CHTFE_ O_ 1 0.00200442 2.5385e-06 ; scaled +CHTFE OM 1 0.0040088324 4.3718047e-06 +CHTFE_ OM 1 0.00283467 3.09133e-06 ; scaled +CHTFE OM_ 1 0.00283467 3.09133e-06 ; scaled +CHTFE_ OM_ 1 0.00200442 2.1859e-06 ; scaled +CHTFE OA 1 0.0040088324 5.5847e-06 +CHTFE_ OA 1 0.00283467 3.94898e-06 ; scaled +CHTFE OA_ 1 0.00283467 3.94898e-06 ; scaled +CHTFE_ OA_ 1 0.00200442 2.79235e-06 ; scaled +CHTFE OE 1 0.0040088324 5.5847e-06 +CHTFE_ OE 1 0.00283467 3.94898e-06 ; scaled +CHTFE OE_ 1 0.00283467 3.94898e-06 ; scaled +CHTFE_ OE_ 1 0.00200442 2.79235e-06 ; scaled +CHTFE OW 1 0.0043122764 8.239971e-06 +CHTFE_ OW 1 0.00304924 5.82654e-06 ; scaled +CHTFE OW_ 1 0.00304924 5.82654e-06 ; scaled +CHTFE_ OW_ 1 0.00215614 4.11999e-06 ; scaled +CHTFE N 1 0.0041605544 7.732271e-06 +CHTFE_ N 1 0.00294196 5.46754e-06 ; scaled +CHTFE N_ 1 0.00294196 5.46754e-06 ; scaled +CHTFE_ N_ 1 0.00208028 3.86614e-06 ; scaled +CHTFE NT 1 0.0041605544 7.732271e-06 +CHTFE_ NT 1 0.00294196 5.46754e-06 ; scaled +CHTFE NT_ 1 0.00294196 5.46754e-06 ; scaled +CHTFE_ NT_ 1 0.00208028 3.86614e-06 ; scaled +CHTFE NL 1 0.0041605544 7.732271e-06 +CHTFE_ NL 1 0.00294196 5.46754e-06 ; scaled +CHTFE NL_ 1 0.00294196 5.46754e-06 ; scaled +CHTFE_ NL_ 1 0.00208028 3.86614e-06 ; scaled +CHTFE NR 1 0.0041605544 7.732271e-06 +CHTFE_ NR 1 0.00294196 5.46754e-06 ; scaled +CHTFE NR_ 1 0.00294196 5.46754e-06 ; scaled +CHTFE_ NR_ 1 0.00208028 3.86614e-06 ; scaled +CHTFE NZ 1 0.0041605544 7.732271e-06 +CHTFE_ NZ 1 0.00294196 5.46754e-06 ; scaled +CHTFE NZ_ 1 0.00294196 5.46754e-06 ; scaled +CHTFE_ NZ_ 1 0.00208028 3.86614e-06 ; scaled +CHTFE NE 1 0.0041605544 7.732271e-06 +CHTFE_ NE 1 0.00294196 5.46754e-06 ; scaled +CHTFE NE_ 1 0.00294196 5.46754e-06 ; scaled +CHTFE_ NE_ 1 0.00208028 3.86614e-06 ; scaled +CHTFE C 1 0.0040779502 1.1281094e-05 +CHTFE_ C 1 0.00288355 7.97694e-06 ; scaled +CHTFE C_ 1 0.00288355 7.97694e-06 ; scaled +CHTFE_ C_ 1 0.00203898 5.64055e-06 ; scaled +CHTFE CH0 1 0.0041268384 7.275341e-05 +CHTFE_ CH0 1 0.00291812 5.14444e-05 ; scaled +CHTFE CH0_ 1 0.00291812 5.14444e-05 ; scaled +CHTFE_ CH0_ 1 0.00206342 3.63767e-05 ; scaled +CHTFE CH1 1 0.006566191 5.000845e-05 +CHTFE_ CH1 1 0.004643 3.53613e-05 ; scaled +CHTFE CH1_ 1 0.004643 3.53613e-05 ; scaled +CHTFE_ CH1_ 1 0.0032831 2.50042e-05 ; scaled +CHTFE CH2 1 0.0072843418 2.9588756e-05 +CHTFE_ CH2 1 0.00515081 2.09224e-05 ; scaled +CHTFE CH2_ 1 0.00515081 2.09224e-05 ; scaled +CHTFE_ CH2_ 1 0.00364217 1.47944e-05 ; scaled +CHTFE CH3 1 0.0082646345 2.6207474e-05 +CHTFE_ CH3 1 0.00584398 1.85315e-05 ; scaled +CHTFE CH3_ 1 0.00584398 1.85315e-05 ; scaled +CHTFE_ CH3_ 1 0.00413232 1.31037e-05 ; scaled +CHTFE CH4 1 0.009676492 2.9761374e-05 +CHTFE_ CH4 1 0.00684231 2.10445e-05 ; scaled +CHTFE CH4_ 1 0.00684231 2.10445e-05 ; scaled +CHTFE_ CH4_ 1 0.00483825 1.48807e-05 ; scaled +CHTFE CH2r 1 0.0072185956 2.6892869e-05 +CHTFE_ CH2r 1 0.00510432 1.90161e-05 ; scaled +CHTFE CH2r_ 1 0.00510432 1.90161e-05 ; scaled +CHTFE_ CH2r_ 1 0.0036093 1.34464e-05 ; scaled +CHTFE CR1 1 0.0062585325 1.9739376e-05 +CHTFE_ CR1 1 0.00442545 1.39578e-05 ; scaled +CHTFE CR1_ 1 0.00442545 1.39578e-05 ; scaled +CHTFE_ CR1_ 1 0.00312927 9.86969e-06 ; scaled +CHTFE HC 1 0.000775468 6.24471e-07 +CHTFE_ HC 1 0.000548339 4.41568e-07 ; scaled +CHTFE HC_ 1 0.000548339 4.41568e-07 ; scaled +CHTFE_ HC_ 1 0.000387734 3.12235e-07 ; scaled +CHTFE H 1 0 0 +CHTFE_ H 1 0 0 ; scaled +CHTFE H_ 1 0 0 ; scaled +CHTFE_ H_ 1 0 0 ; scaled +CHTFE DUM 1 0 0 +CHTFE_ DUM 1 0 0 ; scaled +CHTFE DUM_ 1 0 0 ; scaled +CHTFE_ DUM_ 1 0 0 ; scaled +CHTFE S 1 0.0084222568 1.8358432e-05 +CHTFE_ S 1 0.00595543 1.29814e-05 ; scaled +CHTFE S_ 1 0.00595543 1.29814e-05 ; scaled +CHTFE_ S_ 1 0.00421113 9.17922e-06 ; scaled +CHTFE CU1+ 1 0.0017237305 3.6346243e-07 +CHTFE_ CU1+ 1 0.00121886 2.57007e-07 ; scaled +CHTFE CU1+_ 1 0.00121886 2.57007e-07 ; scaled +CHTFE_ CU1+_ 1 0.000861865 1.81731e-07 ; scaled +CHTFE CU2+ 1 0.0017237305 3.6346243e-07 +CHTFE_ CU2+ 1 0.00121886 2.57007e-07 ; scaled +CHTFE CU2+_ 1 0.00121886 2.57007e-07 ; scaled +CHTFE_ CU2+_ 1 0.000861865 1.81731e-07 ; scaled +CHTFE FE 1 0 0 +CHTFE_ FE 1 0 0 ; scaled +CHTFE FE_ 1 0 0 ; scaled +CHTFE_ FE_ 1 0 0 ; scaled +CHTFE ZN2+ 1 0.0017237305 4.9328132e-07 +CHTFE_ ZN2+ 1 0.00121886 3.48803e-07 ; scaled +CHTFE ZN2+_ 1 0.00121886 3.48803e-07 ; scaled +CHTFE_ ZN2+_ 1 0.000861865 2.46641e-07 ; scaled +CHTFE MG2+ 1 0.0006810632 2.9639526e-07 +CHTFE_ MG2+ 1 0.000481584 2.09583e-07 ; scaled +CHTFE MG2+_ 1 0.000481584 2.09583e-07 ; scaled +CHTFE_ MG2+_ 1 0.000340532 1.48198e-07 ; scaled +CHTFE CA2+ 1 0.002671993 3.5828389e-06 +CHTFE_ CA2+ 1 0.00188938 2.53345e-06 ; scaled +CHTFE CA2+_ 1 0.00188938 2.53345e-06 ; scaled +CHTFE_ CA2+_ 1 0.001336 1.79142e-06 ; scaled +CHTFE P 1 0.010232806 2.3917747e-05 +CHTFE_ P 1 0.00723569 1.69124e-05 ; scaled +CHTFE P_ 1 0.00723569 1.69124e-05 ; scaled +CHTFE_ P_ 1 0.0051164 1.19589e-05 ; scaled +CHTFE AR 1 0.0066715535 1.5931626e-05 +CHTFE_ AR 1 0.0047175 1.12654e-05 ; scaled +CHTFE AR_ 1 0.0047175 1.12654e-05 ; scaled +CHTFE_ AR_ 1 0.00333578 7.96581e-06 ; scaled +CHTFE F 1 0.0028928328 4.4281594e-06 +CHTFE_ F 1 0.00204554 3.13118e-06 ; scaled +CHTFE F_ 1 0.00204554 3.13118e-06 ; scaled +CHTFE_ F_ 1 0.00144642 2.21408e-06 ; scaled +CHTFE CL 1 0.0078912298 1.9856147e-05 +CHTFE_ CL 1 0.00557994 1.40404e-05 ; scaled +CHTFE CL_ 1 0.00557994 1.40404e-05 ; scaled +CHTFE_ CL_ 1 0.00394561 9.92807e-06 ; scaled +CHTFE BR 1 0.014017427 4.1083084e-05 +CHTFE_ BR 1 0.00991182 2.90501e-05 ; scaled +CHTFE BR_ 1 0.00991182 2.90501e-05 ; scaled +CHTFE_ BR_ 1 0.00700871 2.05415e-05 ; scaled +CHTFE CMet 1 0.0079409609 2.23388e-05 +CHTFE_ CMet 1 0.00561511 1.57959e-05 ; scaled +CHTFE CMet_ 1 0.00561511 1.57959e-05 ; scaled +CHTFE_ CMet_ 1 0.00397048 1.11694e-05 ; scaled +CHTFE OMet 1 0.0040088324 7.742425e-06 +CHTFE_ OMet 1 0.00283467 5.47472e-06 ; scaled +CHTFE OMet_ 1 0.00283467 5.47472e-06 ; scaled +CHTFE_ OMet_ 1 0.00200442 3.87121e-06 ; scaled +CHTFE NA+ 1 0.00071553781 7.36165e-07 +CHTFE_ NA+ 1 0.000505962 5.20547e-07 ; scaled +CHTFE NA+_ 1 0.000505962 5.20547e-07 ; scaled +CHTFE_ NA+_ 1 0.000357769 3.68083e-07 ; scaled +CHTFE CL- 1 0.009904075 5.249618e-05 +CHTFE_ CL- 1 0.00700324 3.71204e-05 ; scaled +CHTFE CL-_ 1 0.00700324 3.71204e-05 ; scaled +CHTFE_ CL-_ 1 0.00495204 2.62481e-05 ; scaled +CHTFE CChl 1 0.0043234027 1.0235232e-05 +CHTFE_ CChl 1 0.00305711 7.2374e-06 ; scaled +CHTFE CChl_ 1 0.00305711 7.2374e-06 ; scaled +CHTFE_ CChl_ 1 0.0021617 5.11762e-06 ; scaled +CHTFE CLChl 1 0.0076822749 1.8836178e-05 +CHTFE_ CLChl 1 0.00543219 1.33192e-05 ; scaled +CHTFE CLChl_ 1 0.00543219 1.33192e-05 ; scaled +CHTFE_ CLChl_ 1 0.00384114 9.41809e-06 ; scaled +CHTFE HChl 1 0.0005175406 3.329192e-07 +CHTFE_ HChl 1 0.000365956 2.35409e-07 ; scaled +CHTFE HChl_ 1 0.000365956 2.35409e-07 ; scaled +CHTFE_ HChl_ 1 0.00025877 1.6646e-07 ; scaled +CHTFE SDmso 1 0.0086624833 2.3540018e-05 +CHTFE_ SDmso 1 0.0061253 1.66453e-05 ; scaled +CHTFE SDmso_ 1 0.0061253 1.66453e-05 ; scaled +CHTFE_ SDmso_ 1 0.00433124 1.177e-05 ; scaled +CHTFE CDmso 1 0.0082646345 2.6207474e-05 +CHTFE_ CDmso 1 0.00584398 1.85315e-05 ; scaled +CHTFE CDmso_ 1 0.00584398 1.85315e-05 ; scaled +CHTFE_ CDmso_ 1 0.00413232 1.31037e-05 ; scaled +CHTFE ODmso 1 0.0040165871 4.4010482e-06 +CHTFE_ ODmso 1 0.00284016 3.11201e-06 ; scaled +CHTFE ODmso_ 1 0.00284016 3.11201e-06 ; scaled +CHTFE_ ODmso_ 1 0.00200829 2.20052e-06 ; scaled +CHTFE CCl4 1 0.0043234027 1.3996274e-05 +CHTFE_ CCl4 1 0.00305711 9.89686e-06 ; scaled +CHTFE CCl4_ 1 0.00305711 9.89686e-06 ; scaled +CHTFE_ CCl4_ 1 0.0021617 6.99814e-06 ; scaled +CHTFE CLCl4 1 0.0073501723 1.8141136e-05 +CHTFE_ CLCl4 1 0.00519736 1.28277e-05 ; scaled +CHTFE CLCl4_ 1 0.00519736 1.28277e-05 ; scaled +CHTFE_ CLCl4_ 1 0.00367509 9.07057e-06 ; scaled +CHTFE FTFE 1 0.0028928328 5.077e-06 +CHTFE_ FTFE 1 0.00204554 3.58998e-06 ; scaled +CHTFE FTFE_ 1 0.00204554 3.58998e-06 ; scaled +CHTFE_ FTFE_ 1 0.00144642 2.5385e-06 ; scaled +CHTFE CTFE 1 0.0040779502 9.326449e-06 +CHTFE_ CTFE 1 0.00288355 6.5948e-06 ; scaled +CHTFE CTFE_ 1 0.00288355 6.5948e-06 ; scaled +CHTFE_ CTFE_ 1 0.00203898 4.66322e-06 ; scaled +OTFE O 1 0.0022619536 1.227e-06 +OTFE_ O 1 0.00159944 8.6762e-07 ; scaled +OTFE O_ 1 0.00159944 8.6762e-07 ; scaled +OTFE_ O_ 1 0.00113098 6.135e-07 ; scaled +OTFE OM 1 0.0022619536 1.0565697e-06 +OTFE_ OM 1 0.00159944 7.47108e-07 ; scaled +OTFE OM_ 1 0.00159944 7.47108e-07 ; scaled +OTFE_ OM_ 1 0.00113098 5.28285e-07 ; scaled +OTFE OA 1 0.0022619536 1.505529e-06 +OTFE_ OA 1 0.00159944 1.06457e-06 ; scaled +OTFE OA_ 1 0.00159944 1.06457e-06 ; scaled +OTFE_ OA_ 1 0.00113098 7.52764e-07 ; scaled +OTFE OE 1 0.0022619536 1.3497e-06 +OTFE_ OE 1 0.00159944 9.54382e-07 ; scaled +OTFE OE_ 1 0.00159944 9.54382e-07 ; scaled +OTFE_ OE_ 1 0.00113098 6.7485e-07 ; scaled +OTFE OW 1 0.0024331696 1.991421e-06 +OTFE_ OW 1 0.00172051 1.40815e-06 ; scaled +OTFE OW_ 1 0.00172051 1.40815e-06 ; scaled +OTFE_ OW_ 1 0.00121658 9.95711e-07 ; scaled +OTFE N 1 0.0023475616 1.868721e-06 +OTFE_ N 1 0.00165998 1.32139e-06 ; scaled +OTFE N_ 1 0.00165998 1.32139e-06 ; scaled +OTFE_ N_ 1 0.00117378 9.3436e-07 ; scaled +OTFE NT 1 0.0023475616 2.76075e-06 +OTFE_ NT 1 0.00165998 1.95215e-06 ; scaled +OTFE NT_ 1 0.00165998 1.95215e-06 ; scaled +OTFE_ NT_ 1 0.00117378 1.38038e-06 ; scaled +OTFE NL 1 0.0023475616 1.868721e-06 +OTFE_ NL 1 0.00165998 1.32139e-06 ; scaled +OTFE NL_ 1 0.00165998 1.32139e-06 ; scaled +OTFE_ NL_ 1 0.00117378 9.3436e-07 ; scaled +OTFE NR 1 0.0023475616 2.258907e-06 +OTFE_ NR 1 0.00165998 1.59729e-06 ; scaled +OTFE NR_ 1 0.00165998 1.59729e-06 ; scaled +OTFE_ NR_ 1 0.00117378 1.12945e-06 ; scaled +OTFE NZ 1 0.0023475616 1.868721e-06 +OTFE_ NZ 1 0.00165998 1.32139e-06 ; scaled +OTFE NZ_ 1 0.00165998 1.32139e-06 ; scaled +OTFE_ NZ_ 1 0.00117378 9.3436e-07 ; scaled +OTFE NE 1 0.0023475616 1.868721e-06 +OTFE_ NE 1 0.00165998 1.32139e-06 ; scaled +OTFE NE_ 1 0.00165998 1.32139e-06 ; scaled +OTFE_ NE_ 1 0.00117378 9.3436e-07 ; scaled +OTFE C 1 0.0023009528 2.726394e-06 +OTFE_ C 1 0.00162702 1.92785e-06 ; scaled +OTFE C_ 1 0.00162702 1.92785e-06 ; scaled +OTFE_ C_ 1 0.00115048 1.3632e-06 ; scaled +OTFE CH0 1 0.0023285376 1.758291e-05 +OTFE_ CH0 1 0.00164652 1.2433e-05 ; scaled +OTFE CH0_ 1 0.00164652 1.2433e-05 ; scaled +OTFE_ CH0_ 1 0.00116427 8.79146e-06 ; scaled +OTFE CH1 1 0.003704924 1.208595e-05 +OTFE_ CH1 1 0.00261978 8.54606e-06 ; scaled +OTFE CH1_ 1 0.00261978 8.54606e-06 ; scaled +OTFE_ CH1_ 1 0.00185246 6.04298e-06 ; scaled +OTFE CH2 1 0.0041101352 7.150956e-06 +OTFE_ CH2 1 0.0029063 5.05649e-06 ; scaled +OTFE CH2_ 1 0.0029063 5.05649e-06 ; scaled +OTFE_ CH2_ 1 0.00205507 3.57548e-06 ; scaled +OTFE CH3 1 0.004663258 6.333774e-06 +OTFE_ CH3 1 0.00329742 4.47865e-06 ; scaled +OTFE CH3_ 1 0.00329742 4.47865e-06 ; scaled +OTFE_ CH3_ 1 0.00233163 3.16689e-06 ; scaled +OTFE CH4 1 0.005459888 7.192674e-06 +OTFE_ CH4 1 0.00386072 5.08599e-06 ; scaled +OTFE CH4_ 1 0.00386072 5.08599e-06 ; scaled +OTFE_ CH4_ 1 0.00272994 3.59634e-06 ; scaled +OTFE CH2r 1 0.0040730384 6.499419e-06 +OTFE_ CH2r 1 0.00288007 4.59578e-06 ; scaled +OTFE CH2r_ 1 0.00288007 4.59578e-06 ; scaled +OTFE_ CH2r_ 1 0.00203652 3.24971e-06 ; scaled +OTFE CR1 1 0.00353133 4.770576e-06 +OTFE_ CR1 1 0.00249703 3.37331e-06 ; scaled +OTFE CR1_ 1 0.00249703 3.37331e-06 ; scaled +OTFE_ CR1_ 1 0.00176567 2.38529e-06 ; scaled +OTFE HC 1 0.000437552 1.50921e-07 +OTFE_ HC 1 0.000309396 1.06717e-07 ; scaled +OTFE HC_ 1 0.000309396 1.06717e-07 ; scaled +OTFE_ HC_ 1 0.000218776 7.54605e-08 ; scaled +OTFE H 1 0 0 +OTFE_ H 1 0 0 ; scaled +OTFE H_ 1 0 0 ; scaled +OTFE_ H_ 1 0 0 ; scaled +OTFE DUM 1 0 0 +OTFE_ DUM 1 0 0 ; scaled +OTFE DUM_ 1 0 0 ; scaled +OTFE_ DUM_ 1 0 0 ; scaled +OTFE S 1 0.0047521952 4.436832e-06 +OTFE_ S 1 0.00336031 3.13731e-06 ; scaled +OTFE S_ 1 0.00336031 3.13731e-06 ; scaled +OTFE_ S_ 1 0.0023761 2.21842e-06 ; scaled +OTFE CU1+ 1 0.000972602 8.784093e-08 +OTFE_ CU1+ 1 0.000687733 6.21129e-08 ; scaled +OTFE CU1+_ 1 0.000687733 6.21129e-08 ; scaled +OTFE_ CU1+_ 1 0.000486301 4.39205e-08 ; scaled +OTFE CU2+ 1 0.000972602 8.784093e-08 +OTFE_ CU2+ 1 0.000687733 6.21129e-08 ; scaled +OTFE CU2+_ 1 0.000687733 6.21129e-08 ; scaled +OTFE_ CU2+_ 1 0.000486301 4.39205e-08 ; scaled +OTFE FE 1 0 0 +OTFE_ FE 1 0 0 ; scaled +OTFE FE_ 1 0 0 ; scaled +OTFE_ FE_ 1 0 0 ; scaled +OTFE ZN2+ 1 0.000972602 1.1921532e-07 +OTFE_ ZN2+ 1 0.000687733 8.4298e-08 ; scaled +OTFE ZN2+_ 1 0.000687733 8.4298e-08 ; scaled +OTFE_ ZN2+_ 1 0.000486301 5.96077e-08 ; scaled +OTFE MG2+ 1 0.0003842848 7.163226e-08 +OTFE_ MG2+ 1 0.00027173 5.06517e-08 ; scaled +OTFE MG2+_ 1 0.00027173 5.06517e-08 ; scaled +OTFE_ MG2+_ 1 0.000192142 3.58161e-08 ; scaled +OTFE CA2+ 1 0.001507652 8.658939e-07 +OTFE_ CA2+ 1 0.00106607 6.12279e-07 ; scaled +OTFE CA2+_ 1 0.00106607 6.12279e-07 ; scaled +OTFE_ CA2+_ 1 0.000753826 4.32947e-07 ; scaled +OTFE P 1 0.005773784 5.780397e-06 +OTFE_ P 1 0.00408268 4.08736e-06 ; scaled +OTFE P_ 1 0.00408268 4.08736e-06 ; scaled +OTFE_ P_ 1 0.00288689 2.8902e-06 ; scaled +OTFE AR 1 0.003764374 3.850326e-06 +OTFE_ AR 1 0.00266181 2.72259e-06 ; scaled +OTFE AR_ 1 0.00266181 2.72259e-06 ; scaled +OTFE_ AR_ 1 0.00188219 1.92516e-06 ; scaled +OTFE F 1 0.0016322592 1.0701894e-06 +OTFE_ F 1 0.00115418 7.56738e-07 ; scaled +OTFE F_ 1 0.00115418 7.56738e-07 ; scaled +OTFE_ F_ 1 0.00081613 5.35095e-07 ; scaled +OTFE CL 1 0.0044525672 4.798797e-06 +OTFE_ CL 1 0.00314844 3.39326e-06 ; scaled +OTFE CL_ 1 0.00314844 3.39326e-06 ; scaled +OTFE_ CL_ 1 0.00222628 2.3994e-06 ; scaled +OTFE BR 1 0.007909228 9.928884e-06 +OTFE_ BR 1 0.00559267 7.02078e-06 ; scaled +OTFE BR_ 1 0.00559267 7.02078e-06 ; scaled +OTFE_ BR_ 1 0.00395461 4.96444e-06 ; scaled +OTFE CMet 1 0.0044806276 5.3988e-06 +OTFE_ CMet 1 0.00316828 3.81753e-06 ; scaled +OTFE CMet_ 1 0.00316828 3.81753e-06 ; scaled +OTFE_ CMet_ 1 0.00224031 2.6994e-06 ; scaled +OTFE OMet 1 0.0022619536 1.871175e-06 +OTFE_ OMet 1 0.00159944 1.32312e-06 ; scaled +OTFE OMet_ 1 0.00159944 1.32312e-06 ; scaled +OTFE_ OMet_ 1 0.00113098 9.35587e-07 ; scaled +OTFE NA+ 1 0.00040373684 1.77915e-07 +OTFE_ NA+ 1 0.000285485 1.25805e-07 ; scaled +OTFE NA+_ 1 0.000285485 1.25805e-07 ; scaled +OTFE_ NA+_ 1 0.000201868 8.89575e-08 ; scaled +OTFE CL- 1 0.0055883 1.268718e-05 +OTFE_ CL- 1 0.00395152 8.97119e-06 ; scaled +OTFE CL-_ 1 0.00395152 8.97119e-06 ; scaled +OTFE_ CL-_ 1 0.00279415 6.34359e-06 ; scaled +OTFE CChl 1 0.0024394475 2.473632e-06 +OTFE_ CChl 1 0.00172495 1.74912e-06 ; scaled +OTFE CChl_ 1 0.00172495 1.74912e-06 ; scaled +OTFE_ CChl_ 1 0.00121972 1.23682e-06 ; scaled +OTFE CLChl 1 0.004334666 4.5522927e-06 +OTFE_ CLChl 1 0.00306507 3.21896e-06 ; scaled +OTFE CLChl_ 1 0.00306507 3.21896e-06 ; scaled +OTFE_ CLChl_ 1 0.00216733 2.27615e-06 ; scaled +OTFE HChl 1 0.0002920184 8.0459298e-08 +OTFE_ HChl 1 0.000206488 5.68933e-08 ; scaled +OTFE HChl_ 1 0.000206488 5.68933e-08 ; scaled +OTFE_ HChl_ 1 0.000146009 4.02296e-08 ; scaled +OTFE SDmso 1 0.0048877412 5.6891082e-06 +OTFE_ SDmso 1 0.00345615 4.02281e-06 ; scaled +OTFE SDmso_ 1 0.00345615 4.02281e-06 ; scaled +OTFE_ SDmso_ 1 0.00244387 2.84455e-06 ; scaled +OTFE CDmso 1 0.004663258 6.333774e-06 +OTFE_ CDmso 1 0.00329742 4.47865e-06 ; scaled +OTFE CDmso_ 1 0.00329742 4.47865e-06 ; scaled +OTFE_ CDmso_ 1 0.00233163 3.16689e-06 ; scaled +OTFE ODmso 1 0.0022663291 1.380375e-06 +OTFE_ ODmso 1 0.00160254 9.76073e-07 ; scaled +OTFE ODmso_ 1 0.00160254 9.76073e-07 ; scaled +OTFE_ ODmso_ 1 0.00113316 6.90188e-07 ; scaled +OTFE CCl4 1 0.0024394475 3.3825936e-06 +OTFE_ CCl4 1 0.00172495 2.39185e-06 ; scaled +OTFE CCl4_ 1 0.00172495 2.39185e-06 ; scaled +OTFE_ CCl4_ 1 0.00121972 1.6913e-06 ; scaled +OTFE CLCl4 1 0.0041472796 4.3843164e-06 +OTFE_ CLCl4 1 0.00293257 3.10018e-06 ; scaled +OTFE CLCl4_ 1 0.00293257 3.10018e-06 ; scaled +OTFE_ CLCl4_ 1 0.00207364 2.19216e-06 ; scaled +OTFE FTFE 1 0.0016322592 1.227e-06 +OTFE_ FTFE 1 0.00115418 8.6762e-07 ; scaled +OTFE FTFE_ 1 0.00115418 8.6762e-07 ; scaled +OTFE_ FTFE_ 1 0.00081613 6.135e-07 ; scaled +OTFE CTFE 1 0.0023009528 2.253999e-06 +OTFE_ CTFE 1 0.00162702 1.59382e-06 ; scaled +OTFE CTFE_ 1 0.00162702 1.59382e-06 ; scaled +OTFE_ CTFE_ 1 0.00115048 1.127e-06 ; scaled +OTFE CHTFE 1 0.0040088324 6.229479e-06 +OTFE_ CHTFE 1 0.00283467 4.40491e-06 ; scaled +OTFE CHTFE_ 1 0.00283467 4.40491e-06 ; scaled +OTFE_ CHTFE_ 1 0.00200442 3.11474e-06 ; scaled +CUrea O 1 0.0033247294 3.6864e-06 +CUrea_ O 1 0.00235094 2.60668e-06 ; scaled +CUrea O_ 1 0.00235094 2.60668e-06 ; scaled +CUrea_ O_ 1 0.00166236 1.8432e-06 ; scaled +CUrea OM 1 0.0033247294 3.174359e-06 +CUrea_ OM 1 0.00235094 2.24461e-06 ; scaled +CUrea OM_ 1 0.00235094 2.24461e-06 ; scaled +CUrea_ OM_ 1 0.00166236 1.58718e-06 ; scaled +CUrea OA 1 0.0033247294 4.05504e-06 +CUrea_ OA 1 0.00235094 2.86735e-06 ; scaled +CUrea OA_ 1 0.00235094 2.86735e-06 ; scaled +CUrea_ OA_ 1 0.00166236 2.02752e-06 ; scaled +CUrea OE 1 0.0033247294 4.05504e-06 +CUrea_ OE 1 0.00235094 2.86735e-06 ; scaled +CUrea OE_ 1 0.00235094 2.86735e-06 ; scaled +CUrea_ OE_ 1 0.00166236 2.02752e-06 ; scaled +CUrea OW 1 0.003576391 5.9830272e-06 +CUrea_ OW 1 0.00252889 4.23064e-06 ; scaled +CUrea OW_ 1 0.00252889 4.23064e-06 ; scaled +CUrea_ OW_ 1 0.0017882 2.99151e-06 ; scaled +CUrea N 1 0.0034505602 5.6143872e-06 +CUrea_ N 1 0.00243991 3.96997e-06 ; scaled +CUrea N_ 1 0.00243991 3.96997e-06 ; scaled +CUrea_ N_ 1 0.00172528 2.80719e-06 ; scaled +CUrea NT 1 0.0034505602 5.6143872e-06 +CUrea_ NT 1 0.00243991 3.96997e-06 ; scaled +CUrea NT_ 1 0.00243991 3.96997e-06 ; scaled +CUrea_ NT_ 1 0.00172528 2.80719e-06 ; scaled +CUrea NL 1 0.0034505602 5.6143872e-06 +CUrea_ NL 1 0.00243991 3.96997e-06 ; scaled +CUrea NL_ 1 0.00243991 3.96997e-06 ; scaled +CUrea_ NL_ 1 0.00172528 2.80719e-06 ; scaled +CUrea NR 1 0.0034505602 5.6143872e-06 +CUrea_ NR 1 0.00243991 3.96997e-06 ; scaled +CUrea NR_ 1 0.00243991 3.96997e-06 ; scaled +CUrea_ NR_ 1 0.00172528 2.80719e-06 ; scaled +CUrea NZ 1 0.0034505602 5.6143872e-06 +CUrea_ NZ 1 0.00243991 3.96997e-06 ; scaled +CUrea NZ_ 1 0.00243991 3.96997e-06 ; scaled +CUrea_ NZ_ 1 0.00172528 2.80719e-06 ; scaled +CUrea NE 1 0.0034505602 5.6143872e-06 +CUrea_ NE 1 0.00243991 3.96997e-06 ; scaled +CUrea NE_ 1 0.00243991 3.96997e-06 ; scaled +CUrea_ NE_ 1 0.00172528 2.80719e-06 ; scaled +CUrea C 1 0.0033820523 8.1911808e-06 +CUrea_ C 1 0.00239147 5.79204e-06 ; scaled +CUrea C_ 1 0.00239147 5.79204e-06 ; scaled +CUrea_ C_ 1 0.00169103 4.09559e-06 ; scaled +CUrea CH0 1 0.0034225978 5.2826112e-05 +CUrea_ CH0 1 0.00242014 3.73537e-05 ; scaled +CUrea CH0_ 1 0.00242014 3.73537e-05 ; scaled +CUrea_ CH0_ 1 0.0017113 2.64131e-05 ; scaled +CUrea CH1 1 0.0054456774 3.631104e-05 +CUrea_ CH1 1 0.00385068 2.56758e-05 ; scaled +CUrea CH1_ 1 0.00385068 2.56758e-05 ; scaled +CUrea_ CH1_ 1 0.00272284 1.81555e-05 ; scaled +CUrea CH2 1 0.0060412765 2.1484339e-05 +CUrea_ CH2 1 0.00427183 1.51917e-05 ; scaled +CUrea CH2_ 1 0.00427183 1.51917e-05 ; scaled +CUrea_ CH2_ 1 0.00302064 1.07422e-05 ; scaled +CUrea CH3 1 0.0068542833 1.9029197e-05 +CUrea_ CH3 1 0.00484671 1.34557e-05 ; scaled +CUrea CH3_ 1 0.00484671 1.34557e-05 ; scaled +CUrea_ CH3_ 1 0.00342714 9.5146e-06 ; scaled +CUrea CH4 1 0.0080252088 2.1609677e-05 +CUrea_ CH4 1 0.00567468 1.52803e-05 ; scaled +CUrea CH4_ 1 0.00567468 1.52803e-05 ; scaled +CUrea_ CH4_ 1 0.0040126 1.08048e-05 ; scaled +CUrea CH2r 1 0.0059867498 1.9526861e-05 +CUrea_ CH2r 1 0.00423327 1.38076e-05 ; scaled +CUrea CH2r_ 1 0.00423327 1.38076e-05 ; scaled +CUrea_ CH2r_ 1 0.00299337 9.76343e-06 ; scaled +CUrea CR1 1 0.0051905205 1.4332723e-05 +CUrea_ CR1 1 0.00367025 1.01348e-05 ; scaled +CUrea CR1_ 1 0.00367025 1.01348e-05 ; scaled +CUrea_ CR1_ 1 0.00259526 7.16636e-06 ; scaled +CUrea HC 1 0.0006431352 4.534272e-07 +CUrea_ HC 1 0.000454765 3.20621e-07 ; scaled +CUrea HC_ 1 0.000454765 3.20621e-07 ; scaled +CUrea_ HC_ 1 0.000321568 2.26714e-07 ; scaled +CUrea H 1 0 0 +CUrea_ H 1 0 0 ; scaled +CUrea H_ 1 0 0 ; scaled +CUrea_ H_ 1 0 0 ; scaled +CUrea DUM 1 0 0 +CUrea_ DUM 1 0 0 ; scaled +CUrea DUM_ 1 0 0 ; scaled +CUrea_ DUM_ 1 0 0 ; scaled +CUrea S 1 0.0069850075 1.3330022e-05 +CUrea_ S 1 0.00493915 9.42575e-06 ; scaled +CUrea S_ 1 0.00493915 9.42575e-06 ; scaled +CUrea_ S_ 1 0.0034925 6.66501e-06 ; scaled +CUrea CU1+ 1 0.0014295777 2.6390938e-07 +CUrea_ CU1+ 1 0.00101086 1.86612e-07 ; scaled +CUrea CU1+_ 1 0.00101086 1.86612e-07 ; scaled +CUrea_ CU1+_ 1 0.000714789 1.31955e-07 ; scaled +CUrea CU2+ 1 0.0014295777 2.6390938e-07 +CUrea_ CU2+ 1 0.00101086 1.86612e-07 ; scaled +CUrea CU2+_ 1 0.00101086 1.86612e-07 ; scaled +CUrea_ CU2+_ 1 0.000714789 1.31955e-07 ; scaled +CUrea FE 1 0 0 +CUrea_ FE 1 0 0 ; scaled +CUrea FE_ 1 0 0 ; scaled +CUrea_ FE_ 1 0 0 ; scaled +CUrea ZN2+ 1 0.0014295777 3.5817062e-07 +CUrea_ ZN2+ 1 0.00101086 2.53265e-07 ; scaled +CUrea ZN2+_ 1 0.00101086 2.53265e-07 ; scaled +CUrea_ ZN2+_ 1 0.000714789 1.79085e-07 ; scaled +CUrea MG2+ 1 0.00056484048 2.1521203e-07 +CUrea_ MG2+ 1 0.000399403 1.52178e-07 ; scaled +CUrea MG2+_ 1 0.000399403 1.52178e-07 ; scaled +CUrea_ MG2+_ 1 0.00028242 1.07606e-07 ; scaled +CUrea CA2+ 1 0.0022160202 2.6014925e-06 +CUrea_ CA2+ 1 0.00156696 1.83953e-06 ; scaled +CUrea CA2+_ 1 0.00156696 1.83953e-06 ; scaled +CUrea_ CA2+_ 1 0.00110801 1.30075e-06 ; scaled +CUrea P 1 0.0084865884 1.736663e-05 +CUrea_ P 1 0.00600092 1.22801e-05 ; scaled +CUrea P_ 1 0.00600092 1.22801e-05 ; scaled +CUrea_ P_ 1 0.00424329 8.68331e-06 ; scaled +CUrea AR 1 0.0055330599 1.1567923e-05 +CUrea_ AR 1 0.00391246 8.17976e-06 ; scaled +CUrea AR_ 1 0.00391246 8.17976e-06 ; scaled +CUrea_ AR_ 1 0.00276653 5.78396e-06 ; scaled +CUrea F 1 0.0023991739 3.2152781e-06 +CUrea_ F 1 0.00169647 2.27354e-06 ; scaled +CUrea F_ 1 0.00169647 2.27354e-06 ; scaled +CUrea_ F_ 1 0.00119959 1.60764e-06 ; scaled +CUrea CL 1 0.0065445997 1.441751e-05 +CUrea_ CL 1 0.00462773 1.01947e-05 ; scaled +CUrea CL_ 1 0.00462773 1.01947e-05 ; scaled +CUrea_ CL_ 1 0.0032723 7.20875e-06 ; scaled +CUrea BR 1 0.011625368 2.9830349e-05 +CUrea_ BR 1 0.00822038 2.10932e-05 ; scaled +CUrea BR_ 1 0.00822038 2.10932e-05 ; scaled +CUrea_ BR_ 1 0.00581268 1.49152e-05 ; scaled +CUrea CMet 1 0.0065858443 1.622016e-05 +CUrea_ CMet 1 0.0046569 1.14694e-05 ; scaled +CUrea CMet_ 1 0.0046569 1.14694e-05 ; scaled +CUrea_ CMet_ 1 0.00329292 8.11008e-06 ; scaled +CUrea OMet 1 0.0033247294 5.62176e-06 +CUrea_ OMet 1 0.00235094 3.97518e-06 ; scaled +CUrea OMet_ 1 0.00235094 3.97518e-06 ; scaled +CUrea_ OMet_ 1 0.00166236 2.81088e-06 ; scaled +CUrea NA+ 1 0.00059343203 5.34528e-07 +CUrea_ NA+ 1 0.00041962 3.77968e-07 ; scaled +CUrea NA+_ 1 0.00041962 3.77968e-07 ; scaled +CUrea_ NA+_ 1 0.000296716 2.67264e-07 ; scaled +CUrea CL- 1 0.008213955 3.8117376e-05 +CUrea_ CL- 1 0.00580814 2.69531e-05 ; scaled +CUrea CL-_ 1 0.00580814 2.69531e-05 ; scaled +CUrea_ CL-_ 1 0.00410698 1.90587e-05 ; scaled +CUrea CChl 1 0.0035856186 7.4317824e-06 +CUrea_ CChl 1 0.00253542 5.25506e-06 ; scaled +CUrea CChl_ 1 0.00253542 5.25506e-06 ; scaled +CUrea_ CChl_ 1 0.00179281 3.71589e-06 ; scaled +CUrea CLChl 1 0.0063713027 1.3676913e-05 +CUrea_ CLChl 1 0.00450519 9.67104e-06 ; scaled +CUrea CLChl_ 1 0.00450519 9.67104e-06 ; scaled +CUrea_ CLChl_ 1 0.00318565 6.83846e-06 ; scaled +CUrea HChl 1 0.00042922284 2.4173199e-07 +CUrea_ HChl 1 0.000303506 1.7093e-07 ; scaled +CUrea HChl_ 1 0.000303506 1.7093e-07 ; scaled +CUrea_ HChl_ 1 0.000214611 1.20866e-07 ; scaled +CUrea SDmso 1 0.0071842396 1.7092362e-05 +CUrea_ SDmso 1 0.00508002 1.20861e-05 ; scaled +CUrea SDmso_ 1 0.00508002 1.20861e-05 ; scaled +CUrea_ SDmso_ 1 0.00359212 8.54618e-06 ; scaled +CUrea CDmso 1 0.0068542833 1.9029197e-05 +CUrea_ CDmso 1 0.00484671 1.34557e-05 ; scaled +CUrea CDmso_ 1 0.00484671 1.34557e-05 ; scaled +CUrea_ CDmso_ 1 0.00342714 9.5146e-06 ; scaled +CUrea ODmso 1 0.0033311607 3.1955927e-06 +CUrea_ ODmso 1 0.00235549 2.25963e-06 ; scaled +CUrea ODmso_ 1 0.00235549 2.25963e-06 ; scaled +CUrea_ ODmso_ 1 0.00166558 1.5978e-06 ; scaled +CUrea CCl4 1 0.0035856186 1.0162668e-05 +CUrea_ CCl4 1 0.00253542 7.18609e-06 ; scaled +CUrea CCl4_ 1 0.00253542 7.18609e-06 ; scaled +CUrea_ CCl4_ 1 0.00179281 5.08133e-06 ; scaled +CUrea CLCl4 1 0.0060958731 1.3172244e-05 +CUrea_ CLCl4 1 0.00431043 9.31418e-06 ; scaled +CUrea CLCl4_ 1 0.00431043 9.31418e-06 ; scaled +CUrea_ CLCl4_ 1 0.00304794 6.58612e-06 ; scaled +CUrea FTFE 1 0.0023991739 3.6864e-06 +CUrea_ FTFE 1 0.00169647 2.60668e-06 ; scaled +CUrea FTFE_ 1 0.00169647 2.60668e-06 ; scaled +CUrea_ FTFE_ 1 0.00119959 1.8432e-06 ; scaled +CUrea CTFE 1 0.0033820523 6.7719168e-06 +CUrea_ CTFE 1 0.00239147 4.78847e-06 ; scaled +CUrea CTFE_ 1 0.00239147 4.78847e-06 ; scaled +CUrea_ CTFE_ 1 0.00169103 3.38596e-06 ; scaled +CUrea CHTFE 1 0.0058923767 1.8715853e-05 +CUrea_ CHTFE 1 0.00416654 1.32341e-05 ; scaled +CUrea CHTFE_ 1 0.00416654 1.32341e-05 ; scaled +CUrea_ CHTFE_ 1 0.00294619 9.35793e-06 ; scaled +CUrea OTFE 1 0.0033247294 4.5232128e-06 +CUrea_ OTFE 1 0.00235094 3.19839e-06 ; scaled +CUrea OTFE_ 1 0.00235094 3.19839e-06 ; scaled +CUrea_ OTFE_ 1 0.00166236 2.26161e-06 ; scaled +OUrea O 1 0.0023123672 1.2609e-06 +OUrea_ O 1 0.00163509 8.91591e-07 ; scaled +OUrea O_ 1 0.00163509 8.91591e-07 ; scaled +OUrea_ O_ 1 0.00115618 6.3045e-07 ; scaled +OUrea OM 1 0.0023123672 1.085761e-06 +OUrea_ OM 1 0.00163509 7.67749e-07 ; scaled +OUrea OM_ 1 0.00163509 7.67749e-07 ; scaled +OUrea_ OM_ 1 0.00115618 5.42881e-07 ; scaled +OUrea OA 1 0.0023123672 1.5471243e-06 +OUrea_ OA 1 0.00163509 1.09398e-06 ; scaled +OUrea OA_ 1 0.00163509 1.09398e-06 ; scaled +OUrea_ OA_ 1 0.00115618 7.73562e-07 ; scaled +OUrea OE 1 0.0023123672 1.38699e-06 +OUrea_ OE 1 0.00163509 9.8075e-07 ; scaled +OUrea OE_ 1 0.00163509 9.8075e-07 ; scaled +OUrea_ OE_ 1 0.00115618 6.93495e-07 ; scaled +OUrea OW 1 0.0024873992 2.0464407e-06 +OUrea_ OW 1 0.00175886 1.44705e-06 ; scaled +OUrea OW_ 1 0.00175886 1.44705e-06 ; scaled +OUrea_ OW_ 1 0.0012437 1.02322e-06 ; scaled +OUrea N 1 0.0023998832 2.4499287e-06 +OUrea_ N 1 0.00169697 1.73236e-06 ; scaled +OUrea N_ 1 0.00169697 1.73236e-06 ; scaled +OUrea_ N_ 1 0.00119994 1.22496e-06 ; scaled +OUrea NT 1 0.0023998832 2.837025e-06 +OUrea_ NT 1 0.00169697 2.00608e-06 ; scaled +OUrea NT_ 1 0.00169697 2.00608e-06 ; scaled +OUrea_ NT_ 1 0.00119994 1.41851e-06 ; scaled +OUrea NL 1 0.0023998832 3.8684412e-06 +OUrea_ NL 1 0.00169697 2.7354e-06 ; scaled +OUrea NL_ 1 0.00169697 2.7354e-06 ; scaled +OUrea_ NL_ 1 0.00119994 1.93422e-06 ; scaled +OUrea NR 1 0.0023998832 2.3213169e-06 +OUrea_ NR 1 0.00169697 1.64142e-06 ; scaled +OUrea NR_ 1 0.00169697 1.64142e-06 ; scaled +OUrea_ NR_ 1 0.00119994 1.16066e-06 ; scaled +OUrea NZ 1 0.0023998832 2.7084132e-06 +OUrea_ NZ 1 0.00169697 1.91514e-06 ; scaled +OUrea NZ_ 1 0.00169697 1.91514e-06 ; scaled +OUrea_ NZ_ 1 0.00119994 1.35421e-06 ; scaled +OUrea NE 1 0.0023998832 2.5016256e-06 +OUrea_ NE 1 0.00169697 1.76892e-06 ; scaled +OUrea NE_ 1 0.00169697 1.76892e-06 ; scaled +OUrea_ NE_ 1 0.00119994 1.25081e-06 ; scaled +OUrea C 1 0.0023522356 2.8017198e-06 +OUrea_ C 1 0.00166328 1.98112e-06 ; scaled +OUrea C_ 1 0.00166328 1.98112e-06 ; scaled +OUrea_ C_ 1 0.00117612 1.40086e-06 ; scaled +OUrea CH0 1 0.0023804352 1.8068697e-05 +OUrea_ CH0 1 0.00168322 1.27765e-05 ; scaled +OUrea CH0_ 1 0.00168322 1.27765e-05 ; scaled +OUrea_ CH0_ 1 0.00119022 9.03435e-06 ; scaled +OUrea CH1 1 0.003787498 1.2419865e-05 +OUrea_ CH1 1 0.00267817 8.78217e-06 ; scaled +OUrea CH1_ 1 0.00267817 8.78217e-06 ; scaled +OUrea_ CH1_ 1 0.00189375 6.20993e-06 ; scaled +OUrea CH2 1 0.0042017404 7.3485252e-06 +OUrea_ CH2 1 0.00297108 5.19619e-06 ; scaled +OUrea CH2_ 1 0.00297108 5.19619e-06 ; scaled +OUrea_ CH2_ 1 0.00210087 3.67426e-06 ; scaled +OUrea CH3 1 0.004767191 6.5087658e-06 +OUrea_ CH3 1 0.00337091 4.60239e-06 ; scaled +OUrea CH3_ 1 0.00337091 4.60239e-06 ; scaled +OUrea_ CH3_ 1 0.0023836 3.25438e-06 ; scaled +OUrea CH4 1 0.005581576 7.3913958e-06 +OUrea_ CH4 1 0.00394677 5.22651e-06 ; scaled +OUrea CH4_ 1 0.00394677 5.22651e-06 ; scaled +OUrea_ CH4_ 1 0.00279079 3.6957e-06 ; scaled +OUrea CH2r 1 0.0041638168 6.6789873e-06 +OUrea_ CH2r 1 0.00294426 4.72276e-06 ; scaled +OUrea CH2r_ 1 0.00294426 4.72276e-06 ; scaled +OUrea_ CH2r_ 1 0.00208191 3.33949e-06 ; scaled +OUrea CR1 1 0.003610035 4.9023792e-06 +OUrea_ CR1 1 0.00255268 3.46651e-06 ; scaled +OUrea CR1_ 1 0.00255268 3.46651e-06 ; scaled +OUrea_ CR1_ 1 0.00180502 2.45119e-06 ; scaled +OUrea HC 1 0.000447304 1.550907e-07 +OUrea_ HC 1 0.000316292 1.09666e-07 ; scaled +OUrea HC_ 1 0.000316292 1.09666e-07 ; scaled +OUrea_ HC_ 1 0.000223652 7.75453e-08 ; scaled +OUrea H 1 0 0 +OUrea_ H 1 0 0 ; scaled +OUrea H_ 1 0 0 ; scaled +OUrea_ H_ 1 0 0 ; scaled +OUrea DUM 1 0 0 +OUrea_ DUM 1 0 0 ; scaled +OUrea DUM_ 1 0 0 ; scaled +OUrea_ DUM_ 1 0 0 ; scaled +OUrea S 1 0.0048581104 4.5594144e-06 +OUrea_ S 1 0.0034352 3.22399e-06 ; scaled +OUrea S_ 1 0.0034352 3.22399e-06 ; scaled +OUrea_ S_ 1 0.00242906 2.27971e-06 ; scaled +OUrea CU1+ 1 0.000994279 2.837025e-07 +OUrea_ CU1+ 1 0.000703061 2.00608e-07 ; scaled +OUrea CU1+_ 1 0.000703061 2.00608e-07 ; scaled +OUrea_ CU1+_ 1 0.00049714 1.41851e-07 ; scaled +OUrea CU2+ 1 0.000994279 5.1583419e-07 +OUrea_ CU2+ 1 0.000703061 3.6475e-07 ; scaled +OUrea CU2+_ 1 0.000703061 3.6475e-07 ; scaled +OUrea_ CU2+_ 1 0.00049714 2.57917e-07 ; scaled +OUrea FE 1 0 0 +OUrea_ FE 1 0 0 ; scaled +OUrea FE_ 1 0 0 ; scaled +OUrea_ FE_ 1 0 0 ; scaled +OUrea ZN2+ 1 0.000994279 1.2250904e-07 +OUrea_ ZN2+ 1 0.000703061 8.6627e-08 ; scaled +OUrea ZN2+_ 1 0.000703061 8.6627e-08 ; scaled +OUrea_ ZN2+_ 1 0.00049714 6.12545e-08 ; scaled +OUrea MG2+ 1 0.0003928496 7.3611342e-08 +OUrea_ MG2+ 1 0.000277787 5.20511e-08 ; scaled +OUrea MG2+_ 1 0.000277787 5.20511e-08 ; scaled +OUrea_ MG2+_ 1 0.000196425 3.68057e-08 ; scaled +OUrea CA2+ 1 0.001541254 8.8981713e-07 +OUrea_ CA2+ 1 0.00108983 6.29196e-07 ; scaled +OUrea CA2+_ 1 0.00108983 6.29196e-07 ; scaled +OUrea_ CA2+_ 1 0.000770627 4.44909e-07 ; scaled +OUrea P 1 0.005902468 5.9400999e-06 +OUrea_ P 1 0.00417368 4.20028e-06 ; scaled +OUrea P_ 1 0.00417368 4.20028e-06 ; scaled +OUrea_ P_ 1 0.00295123 2.97005e-06 ; scaled +OUrea AR 1 0.003848273 3.9567042e-06 +OUrea_ AR 1 0.00272114 2.79781e-06 ; scaled +OUrea AR_ 1 0.00272114 2.79781e-06 ; scaled +OUrea_ AR_ 1 0.00192414 1.97835e-06 ; scaled +OUrea F 1 0.0016686384 1.099757e-06 +OUrea_ F 1 0.00117991 7.77646e-07 ; scaled +OUrea F_ 1 0.00117991 7.77646e-07 ; scaled +OUrea_ F_ 1 0.000834319 5.49878e-07 ; scaled +OUrea CL 1 0.0045518044 4.9313799e-06 +OUrea_ CL 1 0.00321861 3.48701e-06 ; scaled +OUrea CL_ 1 0.00321861 3.48701e-06 ; scaled +OUrea_ CL_ 1 0.0022759 2.46569e-06 ; scaled +OUrea BR 1 0.008085506 1.0203203e-05 +OUrea_ BR 1 0.00571732 7.21475e-06 ; scaled +OUrea BR_ 1 0.00571732 7.21475e-06 ; scaled +OUrea_ BR_ 1 0.00404275 5.1016e-06 ; scaled +OUrea CMet 1 0.0045804902 5.54796e-06 +OUrea_ CMet 1 0.0032389 3.923e-06 ; scaled +OUrea CMet_ 1 0.0032389 3.923e-06 ; scaled +OUrea_ CMet_ 1 0.00229025 2.77398e-06 ; scaled +OUrea OMet 1 0.0023123672 1.9228725e-06 +OUrea_ OMet 1 0.00163509 1.35968e-06 ; scaled +OUrea OMet_ 1 0.00163509 1.35968e-06 ; scaled +OUrea_ OMet_ 1 0.00115618 9.61436e-07 ; scaled +OUrea NA+ 1 0.00041273518 1.828305e-07 +OUrea_ NA+ 1 0.000291848 1.29281e-07 ; scaled +OUrea NA+_ 1 0.000291848 1.29281e-07 ; scaled +OUrea_ NA+_ 1 0.000206368 9.14152e-08 ; scaled +OUrea CL- 1 0.00571285 1.3037706e-05 +OUrea_ CL- 1 0.00403959 9.21905e-06 ; scaled +OUrea CL-_ 1 0.00403959 9.21905e-06 ; scaled +OUrea_ CL-_ 1 0.00285643 6.51885e-06 ; scaled +OUrea CChl 1 0.002493817 2.5419744e-06 +OUrea_ CChl 1 0.00176339 1.79745e-06 ; scaled +OUrea CChl_ 1 0.00176339 1.79745e-06 ; scaled +OUrea_ CChl_ 1 0.00124691 1.27099e-06 ; scaled +OUrea CLChl 1 0.0044312754 4.6780651e-06 +OUrea_ CLChl 1 0.00313338 3.30789e-06 ; scaled +OUrea CLChl_ 1 0.00313338 3.30789e-06 ; scaled +OUrea_ CLChl_ 1 0.00221564 2.33903e-06 ; scaled +OUrea HChl 1 0.0002985268 8.2682257e-08 +OUrea_ HChl 1 0.00021109 5.84652e-08 ; scaled +OUrea HChl_ 1 0.00021109 5.84652e-08 ; scaled +OUrea_ HChl_ 1 0.000149263 4.13411e-08 ; scaled +OUrea SDmso 1 0.0049966774 5.8462889e-06 +OUrea_ SDmso 1 0.00353318 4.13395e-06 ; scaled +OUrea SDmso_ 1 0.00353318 4.13395e-06 ; scaled +OUrea_ SDmso_ 1 0.00249834 2.92314e-06 ; scaled +OUrea CDmso 1 0.004767191 6.5087658e-06 +OUrea_ CDmso 1 0.00337091 4.60239e-06 ; scaled +OUrea CDmso_ 1 0.00337091 4.60239e-06 ; scaled +OUrea_ CDmso_ 1 0.0023836 3.25438e-06 ; scaled +OUrea ODmso 1 0.0023168402 1.0930238e-06 +OUrea_ ODmso 1 0.00163825 7.72885e-07 ; scaled +OUrea ODmso_ 1 0.00163825 7.72885e-07 ; scaled +OUrea_ ODmso_ 1 0.00115842 5.46512e-07 ; scaled +OUrea CCl4 1 0.002493817 3.4760491e-06 +OUrea_ CCl4 1 0.00176339 2.45794e-06 ; scaled +OUrea CCl4_ 1 0.00176339 2.45794e-06 ; scaled +OUrea_ CCl4_ 1 0.00124691 1.73802e-06 ; scaled +OUrea CLCl4 1 0.0042397126 4.5054479e-06 +OUrea_ CLCl4 1 0.00299793 3.18583e-06 ; scaled +OUrea CLCl4_ 1 0.00299793 3.18583e-06 ; scaled +OUrea_ CLCl4_ 1 0.00211986 2.25272e-06 ; scaled +OUrea FTFE 1 0.0016686384 1.2609e-06 +OUrea_ FTFE 1 0.00117991 8.91591e-07 ; scaled +OUrea FTFE_ 1 0.00117991 8.91591e-07 ; scaled +OUrea_ FTFE_ 1 0.000834319 6.3045e-07 ; scaled +OUrea CTFE 1 0.0023522356 2.3162733e-06 +OUrea_ CTFE 1 0.00166328 1.63785e-06 ; scaled +OUrea CTFE_ 1 0.00166328 1.63785e-06 ; scaled +OUrea_ CTFE_ 1 0.00117612 1.15814e-06 ; scaled +OUrea CHTFE 1 0.0040981798 6.4015893e-06 +OUrea_ CHTFE 1 0.00289785 4.52661e-06 ; scaled +OUrea CHTFE_ 1 0.00289785 4.52661e-06 ; scaled +OUrea_ CHTFE_ 1 0.00204909 3.20079e-06 ; scaled +OUrea OTFE 1 0.0023123672 1.5471243e-06 +OUrea_ OTFE 1 0.00163509 1.09398e-06 ; scaled +OUrea OTFE_ 1 0.00163509 1.09398e-06 ; scaled +OUrea_ OTFE_ 1 0.00115618 7.73562e-07 ; scaled +OUrea CUrea 1 0.0033988297 4.6481818e-06 +OUrea_ CUrea 1 0.00240334 3.28676e-06 ; scaled +OUrea CUrea_ 1 0.00240334 3.28676e-06 ; scaled +OUrea_ CUrea_ 1 0.00169941 2.32409e-06 ; scaled +NUrea O 1 0.0027538667 2.246101e-06 +NUrea_ O 1 0.00194728 1.58823e-06 ; scaled +NUrea O_ 1 0.00194728 1.58823e-06 ; scaled +NUrea_ O_ 1 0.00137693 1.12305e-06 ; scaled +NUrea OM 1 0.0027538667 3.6593557e-06 +NUrea_ OM 1 0.00194728 2.58756e-06 ; scaled +NUrea OM_ 1 0.00194728 2.58756e-06 ; scaled +NUrea_ OM_ 1 0.00137693 1.82968e-06 ; scaled +NUrea OA 1 0.0027538667 2.4389079e-06 +NUrea_ OA 1 0.00194728 1.72457e-06 ; scaled +NUrea OA_ 1 0.00194728 1.72457e-06 ; scaled +NUrea_ OA_ 1 0.00137693 1.21945e-06 ; scaled +NUrea OE 1 0.0027538667 2.4389079e-06 +NUrea_ OE 1 0.00194728 1.72457e-06 ; scaled +NUrea OE_ 1 0.00194728 1.72457e-06 ; scaled +NUrea_ OE_ 1 0.00137693 1.21945e-06 ; scaled +NUrea OW 1 0.0029623175 3.2260371e-06 +NUrea_ OW 1 0.00209467 2.28115e-06 ; scaled +NUrea OW_ 1 0.00209467 2.28115e-06 ; scaled +NUrea_ OW_ 1 0.00148116 1.61302e-06 ; scaled +NUrea N 1 0.0028580921 3.8621011e-06 +NUrea_ N 1 0.00202098 2.73092e-06 ; scaled +NUrea N_ 1 0.00202098 2.73092e-06 ; scaled +NUrea_ N_ 1 0.00142905 1.93105e-06 ; scaled +NUrea NT 1 0.0028580921 4.472325e-06 +NUrea_ NT 1 0.00202098 3.16241e-06 ; scaled +NUrea NT_ 1 0.00202098 3.16241e-06 ; scaled +NUrea_ NT_ 1 0.00142905 2.23616e-06 ; scaled +NUrea NL 1 0.0028580921 6.0982636e-06 +NUrea_ NL 1 0.00202098 4.31212e-06 ; scaled +NUrea NL_ 1 0.00202098 4.31212e-06 ; scaled +NUrea_ NL_ 1 0.00142905 3.04913e-06 ; scaled +NUrea NR 1 0.0028580921 3.6593557e-06 +NUrea_ NR 1 0.00202098 2.58756e-06 ; scaled +NUrea NR_ 1 0.00202098 2.58756e-06 ; scaled +NUrea_ NR_ 1 0.00142905 1.82968e-06 ; scaled +NUrea NZ 1 0.0028580921 4.2695796e-06 +NUrea_ NZ 1 0.00202098 3.01905e-06 ; scaled +NUrea NZ_ 1 0.00202098 3.01905e-06 ; scaled +NUrea_ NZ_ 1 0.00142905 2.13479e-06 ; scaled +NUrea NE 1 0.0028580921 3.9435968e-06 +NUrea_ NE 1 0.00202098 2.78854e-06 ; scaled +NUrea NE_ 1 0.00202098 2.78854e-06 ; scaled +NUrea_ NE_ 1 0.00142905 1.9718e-06 ; scaled +NUrea C 1 0.0028013471 4.4166694e-06 +NUrea_ C 1 0.00198085 3.12306e-06 ; scaled +NUrea C_ 1 0.00198085 3.12306e-06 ; scaled +NUrea_ C_ 1 0.00140067 2.20833e-06 ; scaled +NUrea CH0 1 0.0028349309 2.8483741e-05 +NUrea_ CH0 1 0.0020046 2.0141e-05 ; scaled +NUrea CH0_ 1 0.0020046 2.0141e-05 ; scaled +NUrea_ CH0_ 1 0.00141747 1.42419e-05 ; scaled +NUrea CH1 1 0.0045106437 1.9578845e-05 +NUrea_ CH1 1 0.00318951 1.38443e-05 ; scaled +NUrea CH1_ 1 0.00318951 1.38443e-05 ; scaled +NUrea_ CH1_ 1 0.00225532 9.78942e-06 ; scaled +NUrea CH2 1 0.0050039773 1.1584316e-05 +NUrea_ CH2 1 0.00353835 8.19135e-06 ; scaled +NUrea CH2_ 1 0.00353835 8.19135e-06 ; scaled +NUrea_ CH2_ 1 0.00250199 5.79216e-06 ; scaled +NUrea CH3 1 0.0056773891 1.0260507e-05 +NUrea_ CH3 1 0.00401452 7.25527e-06 ; scaled +NUrea CH3_ 1 0.00401452 7.25527e-06 ; scaled +NUrea_ CH3_ 1 0.00283869 5.13025e-06 ; scaled +NUrea CH4 1 0.0066472644 1.1651897e-05 +NUrea_ CH4 1 0.00470033 8.23914e-06 ; scaled +NUrea CH4_ 1 0.00470033 8.23914e-06 ; scaled +NUrea_ CH4_ 1 0.00332363 5.82595e-06 ; scaled +NUrea CH2r 1 0.0049588129 1.0528847e-05 +NUrea_ CH2r 1 0.00350641 7.44502e-06 ; scaled +NUrea CH2r_ 1 0.00350641 7.44502e-06 ; scaled +NUrea_ CH2r_ 1 0.00247941 5.26442e-06 ; scaled +NUrea CR1 1 0.0042992978 7.7281776e-06 +NUrea_ CR1 1 0.00304006 5.46465e-06 ; scaled +NUrea CR1_ 1 0.00304006 5.46465e-06 ; scaled +NUrea_ CR1_ 1 0.00214965 3.86409e-06 ; scaled +NUrea HC 1 0.0005327076 2.444871e-07 +NUrea_ HC 1 0.000376681 1.72878e-07 ; scaled +NUrea HC_ 1 0.000376681 1.72878e-07 ; scaled +NUrea_ HC_ 1 0.000266354 1.22244e-07 ; scaled +NUrea H 1 0 0 +NUrea_ H 1 0 0 ; scaled +NUrea H_ 1 0 0 ; scaled +NUrea_ H_ 1 0 0 ; scaled +NUrea DUM 1 0 0 +NUrea_ DUM 1 0 0 ; scaled +NUrea DUM_ 1 0 0 ; scaled +NUrea_ DUM_ 1 0 0 ; scaled +NUrea S 1 0.0057856678 7.1875232e-06 +NUrea_ S 1 0.00409108 5.08235e-06 ; scaled +NUrea S_ 1 0.00409108 5.08235e-06 ; scaled +NUrea_ S_ 1 0.00289283 3.59376e-06 ; scaled +NUrea CU1+ 1 0.0011841163 1.4229944e-07 +NUrea_ CU1+ 1 0.000837297 1.00621e-07 ; scaled +NUrea CU1+_ 1 0.000837297 1.00621e-07 ; scaled +NUrea_ CU1+_ 1 0.000592058 7.11497e-08 ; scaled +NUrea CU2+ 1 0.0011841163 1.4229944e-07 +NUrea_ CU2+ 1 0.000837297 1.00621e-07 ; scaled +NUrea CU2+_ 1 0.000837297 1.00621e-07 ; scaled +NUrea_ CU2+_ 1 0.000592058 7.11497e-08 ; scaled +NUrea FE 1 0 0 +NUrea_ FE 1 0 0 ; scaled +NUrea FE_ 1 0 0 ; scaled +NUrea_ FE_ 1 0 0 ; scaled +NUrea ZN2+ 1 0.0011841163 1.9312493e-07 +NUrea_ ZN2+ 1 0.000837297 1.3656e-07 ; scaled +NUrea ZN2+_ 1 0.000837297 1.3656e-07 ; scaled +NUrea_ ZN2+_ 1 0.000592058 9.65625e-08 ; scaled +NUrea MG2+ 1 0.00046785624 1.1604193e-07 +NUrea_ MG2+ 1 0.000330824 8.2054e-08 ; scaled +NUrea MG2+_ 1 0.000330824 8.2054e-08 ; scaled +NUrea_ MG2+_ 1 0.000233928 5.8021e-08 ; scaled +NUrea CA2+ 1 0.0018355251 1.4027199e-06 +NUrea_ CA2+ 1 0.00129791 9.91873e-07 ; scaled +NUrea CA2+_ 1 0.00129791 9.91873e-07 ; scaled +NUrea_ CA2+_ 1 0.000917763 7.0136e-07 ; scaled +NUrea P 1 0.0070294242 9.3640547e-06 +NUrea_ P 1 0.00497055 6.62139e-06 ; scaled +NUrea P_ 1 0.00497055 6.62139e-06 ; scaled +NUrea_ P_ 1 0.00351471 4.68203e-06 ; scaled +NUrea AR 1 0.0045830224 6.2374026e-06 +NUrea_ AR 1 0.00324069 4.41051e-06 ; scaled +NUrea AR_ 1 0.00324069 4.41051e-06 ; scaled +NUrea_ AR_ 1 0.00229151 3.1187e-06 ; scaled +NUrea F 1 0.001987231 2.4389079e-06 +NUrea_ F 1 0.00140518 1.72457e-06 ; scaled +NUrea F_ 1 0.00140518 1.72457e-06 ; scaled +NUrea_ F_ 1 0.000993615 1.21945e-06 ; scaled +NUrea CL 1 0.0054208789 7.7738947e-06 +NUrea_ CL 1 0.00383314 5.49697e-06 ; scaled +NUrea CL_ 1 0.00383314 5.49697e-06 ; scaled +NUrea_ CL_ 1 0.00271044 3.88695e-06 ; scaled +NUrea BR 1 0.0096292689 1.6084468e-05 +NUrea_ BR 1 0.00680892 1.13734e-05 ; scaled +NUrea BR_ 1 0.00680892 1.13734e-05 ; scaled +NUrea_ BR_ 1 0.00481463 8.04223e-06 ; scaled +NUrea CMet 1 0.0054550416 8.74588e-06 +NUrea_ CMet 1 0.0038573 6.18427e-06 ; scaled +NUrea CMet_ 1 0.0038573 6.18427e-06 ; scaled +NUrea_ CMet_ 1 0.00272752 4.37294e-06 ; scaled +NUrea OMet 1 0.0027538667 3.0312425e-06 +NUrea_ OMet 1 0.00194728 2.14341e-06 ; scaled +NUrea OMet_ 1 0.00194728 2.14341e-06 ; scaled +NUrea_ OMet_ 1 0.00137693 1.51562e-06 ; scaled +NUrea NA+ 1 0.00049153857 2.882165e-07 +NUrea_ NA+ 1 0.00034757 2.038e-07 ; scaled +NUrea NA+_ 1 0.00034757 2.038e-07 ; scaled +NUrea_ NA+_ 1 0.000245769 1.44108e-07 ; scaled +NUrea CL- 1 0.0068036025 2.0552818e-05 +NUrea_ CL- 1 0.00481087 1.4533e-05 ; scaled +NUrea CL-_ 1 0.00481087 1.4533e-05 ; scaled +NUrea_ CL-_ 1 0.0034018 1.02764e-05 ; scaled +NUrea CChl 1 0.0029699607 4.0072032e-06 +NUrea_ CChl 1 0.00210008 2.83352e-06 ; scaled +NUrea CChl_ 1 0.00210008 2.83352e-06 ; scaled +NUrea_ CChl_ 1 0.00148498 2.0036e-06 ; scaled +NUrea CLChl 1 0.0052773373 7.3745658e-06 +NUrea_ CLChl 1 0.00373164 5.21461e-06 ; scaled +NUrea CLChl_ 1 0.00373164 5.21461e-06 ; scaled +NUrea_ CLChl_ 1 0.00263867 3.68728e-06 ; scaled +NUrea HChl 1 0.00035552442 1.3034144e-07 +NUrea_ HChl 1 0.000251394 9.21653e-08 ; scaled +NUrea HChl_ 1 0.000251394 9.21653e-08 ; scaled +NUrea_ HChl_ 1 0.000177762 6.51707e-08 ; scaled +NUrea SDmso 1 0.0059506913 9.2161698e-06 +NUrea_ SDmso 1 0.00420777 6.51682e-06 ; scaled +NUrea SDmso_ 1 0.00420777 6.51682e-06 ; scaled +NUrea_ SDmso_ 1 0.00297535 4.60808e-06 ; scaled +NUrea CDmso 1 0.0056773891 1.0260507e-05 +NUrea_ CDmso 1 0.00401452 7.25527e-06 ; scaled +NUrea CDmso_ 1 0.00401452 7.25527e-06 ; scaled +NUrea_ CDmso_ 1 0.00283869 5.13025e-06 ; scaled +NUrea ODmso 1 0.0027591938 2.2361625e-06 +NUrea_ ODmso 1 0.00195104 1.58121e-06 ; scaled +NUrea ODmso_ 1 0.00195104 1.58121e-06 ; scaled +NUrea_ ODmso_ 1 0.0013796 1.11808e-06 ; scaled +NUrea CCl4 1 0.0029699607 5.4796914e-06 +NUrea_ CCl4 1 0.00210008 3.87473e-06 ; scaled +NUrea CCl4_ 1 0.00210008 3.87473e-06 ; scaled +NUrea_ CCl4_ 1 0.00148498 2.73985e-06 ; scaled +NUrea CLCl4 1 0.0050491995 7.1024496e-06 +NUrea_ CLCl4 1 0.00357032 5.02219e-06 ; scaled +NUrea CLCl4_ 1 0.00357032 5.02219e-06 ; scaled +NUrea_ CLCl4_ 1 0.0025246 3.55122e-06 ; scaled +NUrea FTFE 1 0.001987231 1.9877e-06 +NUrea_ FTFE 1 0.00140518 1.40552e-06 ; scaled +NUrea FTFE_ 1 0.00140518 1.40552e-06 ; scaled +NUrea_ FTFE_ 1 0.000993615 9.9385e-07 ; scaled +NUrea CTFE 1 0.0028013471 3.6514049e-06 +NUrea_ CTFE 1 0.00198085 2.58193e-06 ; scaled +NUrea CTFE_ 1 0.00198085 2.58193e-06 ; scaled +NUrea_ CTFE_ 1 0.00140067 1.8257e-06 ; scaled +NUrea CHTFE 1 0.0048806439 1.0091553e-05 +NUrea_ CHTFE 1 0.00345114 7.13581e-06 ; scaled +NUrea CHTFE_ 1 0.00345114 7.13581e-06 ; scaled +NUrea_ CHTFE_ 1 0.00244032 5.04578e-06 ; scaled +NUrea OTFE 1 0.0027538667 2.4389079e-06 +NUrea_ OTFE 1 0.00194728 1.72457e-06 ; scaled +NUrea OTFE_ 1 0.00194728 1.72457e-06 ; scaled +NUrea_ OTFE_ 1 0.00137693 1.21945e-06 ; scaled +NUrea CUrea 1 0.0040477671 7.3274573e-06 +NUrea_ CUrea 1 0.0028622 5.18129e-06 ; scaled +NUrea CUrea_ 1 0.0028622 5.18129e-06 ; scaled +NUrea_ CUrea_ 1 0.00202388 3.66373e-06 ; scaled +NUrea OUrea 1 0.0028152439 2.5062909e-06 +NUrea_ OUrea 1 0.00199068 1.77222e-06 ; scaled +NUrea OUrea_ 1 0.00199068 1.77222e-06 ; scaled +NUrea_ OUrea_ 1 0.00140762 1.25315e-06 ; scaled +SI O 1 0.005773784 5.32343e-06 +SI_ O 1 0.00408268 3.76423e-06 ; scaled +SI O_ 1 0.00408268 3.76423e-06 ; scaled +SI_ O_ 1 0.00288689 2.66172e-06 ; scaled +SI OM 1 0.005773784 1.4453348e-05 +SI_ OM 1 0.00408268 1.02201e-05 ; scaled +SI OM_ 1 0.00408268 1.02201e-05 ; scaled +SI_ OM_ 1 0.00288689 7.22667e-06 ; scaled +SI OA 1 0.005773784 5.780397e-06 +SI_ OA 1 0.00408268 4.08736e-06 ; scaled +SI OA_ 1 0.00408268 4.08736e-06 ; scaled +SI_ OA_ 1 0.00288689 2.8902e-06 ; scaled +SI OE 1 0.005773784 5.780397e-06 +SI_ OE 1 0.00408268 4.08736e-06 ; scaled +SI OE_ 1 0.00408268 4.08736e-06 ; scaled +SI_ OE_ 1 0.00288689 2.8902e-06 ; scaled +SI OW 1 0.006210824 7.645953e-06 +SI_ OW 1 0.00439172 5.40651e-06 ; scaled +SI OW_ 1 0.00439172 5.40651e-06 ; scaled +SI_ OW_ 1 0.00310541 3.82298e-06 ; scaled +SI N 1 0.005992304 7.174853e-06 +SI_ N 1 0.0042372 5.07339e-06 ; scaled +SI N_ 1 0.0042372 5.07339e-06 ; scaled +SI_ N_ 1 0.00299615 3.58743e-06 ; scaled +SI NT 1 0.005992304 7.174853e-06 +SI_ NT 1 0.0042372 5.07339e-06 ; scaled +SI NT_ 1 0.0042372 5.07339e-06 ; scaled +SI_ NT_ 1 0.00299615 3.58743e-06 ; scaled +SI NL 1 0.005992304 7.174853e-06 +SI_ NL 1 0.0042372 5.07339e-06 ; scaled +SI NL_ 1 0.0042372 5.07339e-06 ; scaled +SI_ NL_ 1 0.00299615 3.58743e-06 ; scaled +SI NR 1 0.005992304 8.672951e-06 +SI_ NR 1 0.0042372 6.1327e-06 ; scaled +SI NR_ 1 0.0042372 6.1327e-06 ; scaled +SI_ NR_ 1 0.00299615 4.33648e-06 ; scaled +SI NZ 1 0.005992304 7.174853e-06 +SI_ NZ 1 0.0042372 5.07339e-06 ; scaled +SI NZ_ 1 0.0042372 5.07339e-06 ; scaled +SI_ NZ_ 1 0.00299615 3.58743e-06 ; scaled +SI NE 1 0.005992304 7.174853e-06 +SI_ NE 1 0.0042372 5.07339e-06 ; scaled +SI NE_ 1 0.0042372 5.07339e-06 ; scaled +SI_ NE_ 1 0.00299615 3.58743e-06 ; scaled +SI C 1 0.005873332 1.0467842e-05 +SI_ C 1 0.00415307 7.40188e-06 ; scaled +SI C_ 1 0.00415307 7.40188e-06 ; scaled +SI_ C_ 1 0.00293667 5.23392e-06 ; scaled +SI CH0 1 0.005943744 6.750863e-05 +SI_ CH0 1 0.00420286 4.77358e-05 ; scaled +SI CH0_ 1 0.00420286 4.77358e-05 ; scaled +SI_ CH0_ 1 0.00297187 3.37543e-05 ; scaled +SI CH1 1 0.00945706 4.640335e-05 +SI_ CH1 1 0.00668715 3.28121e-05 ; scaled +SI CH1_ 1 0.00668715 3.28121e-05 ; scaled +SI_ CH1_ 1 0.00472853 2.32017e-05 ; scaled +SI CH2 1 0.010491388 2.7455708e-05 +SI_ CH2 1 0.00741853 1.94141e-05 ; scaled +SI CH2_ 1 0.00741853 1.94141e-05 ; scaled +SI_ CH2_ 1 0.00524569 1.37279e-05 ; scaled +SI CH3 1 0.01190327 2.4318182e-05 +SI_ CH3 1 0.00841688 1.71956e-05 ; scaled +SI CH3_ 1 0.00841688 1.71956e-05 ; scaled +SI_ CH3_ 1 0.00595164 1.21591e-05 ; scaled +SI CH4 1 0.01393672 2.7615882e-05 +SI_ CH4 1 0.00985475 1.95274e-05 ; scaled +SI CH4_ 1 0.00985475 1.95274e-05 ; scaled +SI_ CH4_ 1 0.00696836 1.38079e-05 ; scaled +SI CH2r 1 0.010396696 2.4954167e-05 +SI_ CH2r 1 0.00735157 1.76453e-05 ; scaled +SI CH2r_ 1 0.00735157 1.76453e-05 ; scaled +SI_ CH2r_ 1 0.00519835 1.24771e-05 ; scaled +SI CR1 1 0.00901395 1.8316368e-05 +SI_ CR1 1 0.00637383 1.29516e-05 ; scaled +SI CR1_ 1 0.00637383 1.29516e-05 ; scaled +SI_ CR1_ 1 0.00450697 9.15818e-06 ; scaled +SI HC 1 0.00111688 5.79453e-07 +SI_ HC 1 0.000789753 4.09735e-07 ; scaled +SI HC_ 1 0.000789753 4.09735e-07 ; scaled +SI_ HC_ 1 0.00055844 2.89726e-07 ; scaled +SI H 1 0 0 +SI_ H 1 0 0 ; scaled +SI H_ 1 0 0 ; scaled +SI_ H_ 1 0 0 ; scaled +SI DUM 1 0 0 +SI_ DUM 1 0 0 ; scaled +SI DUM_ 1 0 0 ; scaled +SI_ DUM_ 1 0 0 ; scaled +SI S 1 0.012130288 1.7034976e-05 +SI_ S 1 0.00857741 1.20455e-05 ; scaled +SI S_ 1 0.00857741 1.20455e-05 ; scaled +SI_ S_ 1 0.00606514 8.51749e-06 ; scaled +SI CU1+ 1 0.00248263 3.3726049e-07 +SI_ CU1+ 1 0.00175548 2.38479e-07 ; scaled +SI CU1+_ 1 0.00175548 2.38479e-07 ; scaled +SI_ CU1+_ 1 0.00124131 1.6863e-07 ; scaled +SI CU2+ 1 0.00248263 3.3726049e-07 +SI_ CU2+ 1 0.00175548 2.38479e-07 ; scaled +SI CU2+_ 1 0.00175548 2.38479e-07 ; scaled +SI_ CU2+_ 1 0.00124131 1.6863e-07 ; scaled +SI FE 1 0 0 +SI_ FE 1 0 0 ; scaled +SI FE_ 1 0 0 ; scaled +SI_ FE_ 1 0 0 ; scaled +SI ZN2+ 1 0.00248263 4.5772076e-07 +SI_ ZN2+ 1 0.00175548 3.23657e-07 ; scaled +SI ZN2+_ 1 0.00175548 3.23657e-07 ; scaled +SI_ ZN2+_ 1 0.00124131 2.2886e-07 ; scaled +SI MG2+ 1 0.000980912 2.7502818e-07 +SI_ MG2+ 1 0.00069361 1.94474e-07 ; scaled +SI MG2+_ 1 0.00069361 1.94474e-07 ; scaled +SI_ MG2+_ 1 0.000490456 1.37514e-07 ; scaled +SI CA2+ 1 0.00384838 3.3245527e-06 +SI_ CA2+ 1 0.00272122 2.35081e-06 ; scaled +SI CA2+_ 1 0.00272122 2.35081e-06 ; scaled +SI_ CA2+_ 1 0.00192419 1.66228e-06 ; scaled +SI P 1 0.01473796 2.2193521e-05 +SI_ P 1 0.0104213 1.56932e-05 ; scaled +SI P_ 1 0.0104213 1.56932e-05 ; scaled +SI_ P_ 1 0.00736898 1.10968e-05 ; scaled +SI AR 1 0.00960881 1.4783118e-05 +SI_ AR 1 0.00679445 1.04532e-05 ; scaled +SI AR_ 1 0.00679445 1.04532e-05 ; scaled +SI_ AR_ 1 0.00480441 7.39156e-06 ; scaled +SI F 1 0.004166448 5.780397e-06 +SI_ F 1 0.00294612 4.08736e-06 ; scaled +SI F_ 1 0.00294612 4.08736e-06 ; scaled +SI_ F_ 1 0.00208322 2.8902e-06 ; scaled +SI CL 1 0.011365468 1.8424721e-05 +SI_ CL 1 0.0080366 1.30282e-05 ; scaled +SI CL_ 1 0.0080366 1.30282e-05 ; scaled +SI_ CL_ 1 0.00568273 9.21236e-06 ; scaled +SI BR 1 0.02018882 3.8121412e-05 +SI_ BR 1 0.0142757 2.69559e-05 ; scaled +SI BR_ 1 0.0142757 2.69559e-05 ; scaled +SI_ BR_ 1 0.0100944 1.90607e-05 ; scaled +SI CMet 1 0.011437094 2.07284e-05 +SI_ CMet 1 0.00808725 1.46572e-05 ; scaled +SI CMet_ 1 0.00808725 1.46572e-05 ; scaled +SI_ CMet_ 1 0.00571855 1.03642e-05 ; scaled +SI OMet 1 0.005773784 7.184275e-06 +SI_ OMet 1 0.00408268 5.08005e-06 ; scaled +SI OMet_ 1 0.00408268 5.08005e-06 ; scaled +SI_ OMet_ 1 0.00288689 3.59214e-06 ; scaled +SI NA+ 1 0.0010305646 6.83095e-07 +SI_ NA+ 1 0.000728719 4.83021e-07 ; scaled +SI NA+_ 1 0.000728719 4.83021e-07 ; scaled +SI_ NA+_ 1 0.000515282 3.41548e-07 ; scaled +SI CL- 1 0.0142645 4.871174e-05 +SI_ CL- 1 0.0100865 3.44444e-05 ; scaled +SI CL-_ 1 0.0100865 3.44444e-05 ; scaled +SI_ CL-_ 1 0.00713225 2.43559e-05 ; scaled +SI CChl 1 0.0062268488 9.497376e-06 +SI_ CChl 1 0.00440305 6.71566e-06 ; scaled +SI CChl_ 1 0.00440305 6.71566e-06 ; scaled +SI_ CChl_ 1 0.00311342 4.74869e-06 ; scaled +SI CLChl 1 0.011064517 1.7478281e-05 +SI_ CLChl 1 0.0078238 1.2359e-05 ; scaled +SI CLChl_ 1 0.0078238 1.2359e-05 ; scaled +SI_ CLChl_ 1 0.00553226 8.73914e-06 ; scaled +SI HChl 1 0.000745396 3.0891911e-07 +SI_ HChl 1 0.000527075 2.18439e-07 ; scaled +SI HChl_ 1 0.000527075 2.18439e-07 ; scaled +SI_ HChl_ 1 0.000372698 1.5446e-07 ; scaled +SI SDmso 1 0.012476278 2.1843023e-05 +SI_ SDmso 1 0.00882206 1.54453e-05 ; scaled +SI SDmso_ 1 0.00882206 1.54453e-05 ; scaled +SI_ SDmso_ 1 0.00623814 1.09215e-05 ; scaled +SI CDmso 1 0.01190327 2.4318182e-05 +SI_ CDmso 1 0.00841688 1.71956e-05 ; scaled +SI CDmso_ 1 0.00841688 1.71956e-05 ; scaled +SI_ CDmso_ 1 0.00595164 1.21591e-05 ; scaled +SI ODmso 1 0.0057849528 5.299875e-06 +SI_ ODmso 1 0.00409058 3.74758e-06 ; scaled +SI ODmso_ 1 0.00409058 3.74758e-06 ; scaled +SI_ ODmso_ 1 0.00289248 2.64994e-06 ; scaled +SI CCl4 1 0.0062268488 1.2987285e-05 +SI_ CCl4 1 0.00440305 9.1834e-06 ; scaled +SI CCl4_ 1 0.00440305 9.1834e-06 ; scaled +SI_ CCl4_ 1 0.00311342 6.49364e-06 ; scaled +SI CLCl4 1 0.010586201 1.6833345e-05 +SI_ CLCl4 1 0.00748557 1.1903e-05 ; scaled +SI CLCl4_ 1 0.00748557 1.1903e-05 ; scaled +SI_ CLCl4_ 1 0.0052931 8.41667e-06 ; scaled +SI FTFE 1 0.004166448 4.711e-06 +SI_ FTFE 1 0.00294612 3.33118e-06 ; scaled +SI FTFE_ 1 0.00294612 3.33118e-06 ; scaled +SI_ FTFE_ 1 0.00208322 2.3555e-06 ; scaled +SI CTFE 1 0.005873332 8.654107e-06 +SI_ CTFE 1 0.00415307 6.11938e-06 ; scaled +SI CTFE_ 1 0.00415307 6.11938e-06 ; scaled +SI_ CTFE_ 1 0.00293667 4.32705e-06 ; scaled +SI CHTFE 1 0.010232806 2.3917747e-05 +SI_ CHTFE 1 0.00723569 1.69124e-05 ; scaled +SI CHTFE_ 1 0.00723569 1.69124e-05 ; scaled +SI_ CHTFE_ 1 0.0051164 1.19589e-05 ; scaled +SI OTFE 1 0.005773784 5.780397e-06 +SI_ OTFE 1 0.00408268 4.08736e-06 ; scaled +SI OTFE_ 1 0.00408268 4.08736e-06 ; scaled +SI_ OTFE_ 1 0.00288689 2.8902e-06 ; scaled +SI CUrea 1 0.0084865884 1.736663e-05 +SI_ CUrea 1 0.00600092 1.22801e-05 ; scaled +SI CUrea_ 1 0.00600092 1.22801e-05 ; scaled +SI_ CUrea_ 1 0.00424329 8.68331e-06 ; scaled +SI OUrea 1 0.005902468 5.9400999e-06 +SI_ OUrea 1 0.00417368 4.20028e-06 ; scaled +SI OUrea_ 1 0.00417368 4.20028e-06 ; scaled +SI_ OUrea_ 1 0.00295123 2.97005e-06 ; scaled +SI NUrea 1 0.0070294242 9.3640547e-06 +SI_ NUrea 1 0.00497055 6.62139e-06 ; scaled +SI NUrea_ 1 0.00497055 6.62139e-06 ; scaled +SI_ NUrea_ 1 0.00351471 4.68203e-06 ; scaled + +[ pairtypes ] +; i j func c6 c12 +O O 1 0.0022619536 7.4149321e-07 +O_ O 1 0.00159944 5.24315e-07 ; scaled +O O_ 1 0.00159944 5.24315e-07 ; scaled +O_ O_ 1 0.00113098 3.70747e-07 ; scaled +OM O 1 0.0022619536 7.4149321e-07 +OM_ O 1 0.00159944 5.24315e-07 ; scaled +OM O_ 1 0.00159944 5.24315e-07 ; scaled +OM_ O_ 1 0.00113098 3.70747e-07 ; scaled +OM OM 1 0.0022619536 7.4149321e-07 +OM_ OM 1 0.00159944 5.24315e-07 ; scaled +OM OM_ 1 0.00159944 5.24315e-07 ; scaled +OM_ OM_ 1 0.00113098 3.70747e-07 ; scaled +OA O 1 0.0022619536 9.687375e-07 +OA_ O 1 0.00159944 6.85001e-07 ; scaled +OA O_ 1 0.00159944 6.85001e-07 ; scaled +OA_ O_ 1 0.00113098 4.84369e-07 ; scaled +OA OM 1 0.0022619536 9.687375e-07 +OA_ OM 1 0.00159944 6.85001e-07 ; scaled +OA OM_ 1 0.00159944 6.85001e-07 ; scaled +OA_ OM_ 1 0.00113098 4.84369e-07 ; scaled +OA OA 1 0.0022619536 1.265625e-06 +OA_ OA 1 0.00159944 8.94932e-07 ; scaled +OA OA_ 1 0.00159944 8.94932e-07 ; scaled +OA_ OA_ 1 0.00113098 6.32813e-07 ; scaled +OE O 1 0.0022619536 9.687375e-07 +OE_ O 1 0.00159944 6.85001e-07 ; scaled +OE O_ 1 0.00159944 6.85001e-07 ; scaled +OE_ O_ 1 0.00113098 4.84369e-07 ; scaled +OE OM 1 0.0022619536 9.687375e-07 +OE_ OM 1 0.00159944 6.85001e-07 ; scaled +OE OM_ 1 0.00159944 6.85001e-07 ; scaled +OE_ OM_ 1 0.00113098 4.84369e-07 ; scaled +OE OA 1 0.0022619536 1.265625e-06 +OE_ OA 1 0.00159944 8.94932e-07 ; scaled +OE OA_ 1 0.00159944 8.94932e-07 ; scaled +OE_ OA_ 1 0.00113098 6.32813e-07 ; scaled +OE OE 1 0.0022619536 1.265625e-06 +OE_ OE 1 0.00159944 8.94932e-07 ; scaled +OE OE_ 1 0.00159944 8.94932e-07 ; scaled +OE_ OE_ 1 0.00113098 6.32813e-07 ; scaled +OW O 1 0.0024331696 1.3975653e-06 +OW_ O 1 0.00172051 9.88228e-07 ; scaled +OW O_ 1 0.00172051 9.88228e-07 ; scaled +OW_ O_ 1 0.00121658 6.98783e-07 ; scaled +OW OM 1 0.0024331696 1.3975653e-06 +OW_ OM 1 0.00172051 9.88228e-07 ; scaled +OW OM_ 1 0.00172051 9.88228e-07 ; scaled +OW_ OM_ 1 0.00121658 6.98783e-07 ; scaled +OW OA 1 0.0024331696 1.825875e-06 +OW_ OA 1 0.00172051 1.29109e-06 ; scaled +OW OA_ 1 0.00172051 1.29109e-06 ; scaled +OW_ OA_ 1 0.00121658 9.12937e-07 ; scaled +OW OE 1 0.0024331696 1.825875e-06 +OW_ OE 1 0.00172051 1.29109e-06 ; scaled +OW OE_ 1 0.00172051 1.29109e-06 ; scaled +OW_ OE_ 1 0.00121658 9.12937e-07 ; scaled +OW OW 1 0.0026173456 2.634129e-06 +OW_ OW 1 0.00185074 1.86261e-06 ; scaled +OW OW_ 1 0.00185074 1.86261e-06 ; scaled +OW_ OW_ 1 0.00130867 1.31706e-06 ; scaled +N O 1 0.0023475616 1.1202911e-06 +N_ O 1 0.00165998 7.92165e-07 ; scaled +N O_ 1 0.00165998 7.92165e-07 ; scaled +N_ O_ 1 0.00117378 5.60146e-07 ; scaled +N OM 1 0.0023475616 1.1202911e-06 +N_ OM 1 0.00165998 7.92165e-07 ; scaled +N OM_ 1 0.00165998 7.92165e-07 ; scaled +N_ OM_ 1 0.00117378 5.60146e-07 ; scaled +N OA 1 0.0023475616 1.463625e-06 +N_ OA 1 0.00165998 1.03494e-06 ; scaled +N OA_ 1 0.00165998 1.03494e-06 ; scaled +N_ OA_ 1 0.00117378 7.31812e-07 ; scaled +N OE 1 0.0023475616 1.463625e-06 +N_ OE 1 0.00165998 1.03494e-06 ; scaled +N OE_ 1 0.00165998 1.03494e-06 ; scaled +N_ OE_ 1 0.00117378 7.31812e-07 ; scaled +N OW 1 0.0025252576 2.111523e-06 +N_ OW 1 0.00178563 1.49307e-06 ; scaled +N OW_ 1 0.00178563 1.49307e-06 ; scaled +N_ OW_ 1 0.00126263 1.05576e-06 ; scaled +N N 1 0.0024364096 1.692601e-06 +N_ N 1 0.0017228 1.19685e-06 ; scaled +N N_ 1 0.0017228 1.19685e-06 ; scaled +N_ N_ 1 0.0012182 8.463e-07 ; scaled +NT O 1 0.0023475616 1.1202911e-06 +NT_ O 1 0.00165998 7.92165e-07 ; scaled +NT O_ 1 0.00165998 7.92165e-07 ; scaled +NT_ O_ 1 0.00117378 5.60146e-07 ; scaled +NT OM 1 0.0023475616 1.1202911e-06 +NT_ OM 1 0.00165998 7.92165e-07 ; scaled +NT OM_ 1 0.00165998 7.92165e-07 ; scaled +NT_ OM_ 1 0.00117378 5.60146e-07 ; scaled +NT OA 1 0.0023475616 1.463625e-06 +NT_ OA 1 0.00165998 1.03494e-06 ; scaled +NT OA_ 1 0.00165998 1.03494e-06 ; scaled +NT_ OA_ 1 0.00117378 7.31812e-07 ; scaled +NT OE 1 0.0023475616 1.463625e-06 +NT_ OE 1 0.00165998 1.03494e-06 ; scaled +NT OE_ 1 0.00165998 1.03494e-06 ; scaled +NT_ OE_ 1 0.00117378 7.31812e-07 ; scaled +NT OW 1 0.0025252576 2.111523e-06 +NT_ OW 1 0.00178563 1.49307e-06 ; scaled +NT OW_ 1 0.00178563 1.49307e-06 ; scaled +NT_ OW_ 1 0.00126263 1.05576e-06 ; scaled +NT N 1 0.0024364096 1.692601e-06 +NT_ N 1 0.0017228 1.19685e-06 ; scaled +NT N_ 1 0.0017228 1.19685e-06 ; scaled +NT_ N_ 1 0.0012182 8.463e-07 ; scaled +NT NT 1 0.0024364096 1.692601e-06 +NT_ NT 1 0.0017228 1.19685e-06 ; scaled +NT NT_ 1 0.0017228 1.19685e-06 ; scaled +NT_ NT_ 1 0.0012182 8.463e-07 ; scaled +NL O 1 0.0023475616 1.1202911e-06 +NL_ O 1 0.00165998 7.92165e-07 ; scaled +NL O_ 1 0.00165998 7.92165e-07 ; scaled +NL_ O_ 1 0.00117378 5.60146e-07 ; scaled +NL OM 1 0.0023475616 1.1202911e-06 +NL_ OM 1 0.00165998 7.92165e-07 ; scaled +NL OM_ 1 0.00165998 7.92165e-07 ; scaled +NL_ OM_ 1 0.00117378 5.60146e-07 ; scaled +NL OA 1 0.0023475616 1.463625e-06 +NL_ OA 1 0.00165998 1.03494e-06 ; scaled +NL OA_ 1 0.00165998 1.03494e-06 ; scaled +NL_ OA_ 1 0.00117378 7.31812e-07 ; scaled +NL OE 1 0.0023475616 1.463625e-06 +NL_ OE 1 0.00165998 1.03494e-06 ; scaled +NL OE_ 1 0.00165998 1.03494e-06 ; scaled +NL_ OE_ 1 0.00117378 7.31812e-07 ; scaled +NL OW 1 0.0025252576 2.111523e-06 +NL_ OW 1 0.00178563 1.49307e-06 ; scaled +NL OW_ 1 0.00178563 1.49307e-06 ; scaled +NL_ OW_ 1 0.00126263 1.05576e-06 ; scaled +NL N 1 0.0024364096 1.692601e-06 +NL_ N 1 0.0017228 1.19685e-06 ; scaled +NL N_ 1 0.0017228 1.19685e-06 ; scaled +NL_ N_ 1 0.0012182 8.463e-07 ; scaled +NL NT 1 0.0024364096 1.692601e-06 +NL_ NT 1 0.0017228 1.19685e-06 ; scaled +NL NT_ 1 0.0017228 1.19685e-06 ; scaled +NL_ NT_ 1 0.0012182 8.463e-07 ; scaled +NL NL 1 0.0024364096 1.692601e-06 +NL_ NL 1 0.0017228 1.19685e-06 ; scaled +NL NL_ 1 0.0017228 1.19685e-06 ; scaled +NL_ NL_ 1 0.0012182 8.463e-07 ; scaled +NR O 1 0.0023475616 1.1202911e-06 +NR_ O 1 0.00165998 7.92165e-07 ; scaled +NR O_ 1 0.00165998 7.92165e-07 ; scaled +NR_ O_ 1 0.00117378 5.60146e-07 ; scaled +NR OM 1 0.0023475616 1.1202911e-06 +NR_ OM 1 0.00165998 7.92165e-07 ; scaled +NR OM_ 1 0.00165998 7.92165e-07 ; scaled +NR_ OM_ 1 0.00117378 5.60146e-07 ; scaled +NR OA 1 0.0023475616 1.463625e-06 +NR_ OA 1 0.00165998 1.03494e-06 ; scaled +NR OA_ 1 0.00165998 1.03494e-06 ; scaled +NR_ OA_ 1 0.00117378 7.31812e-07 ; scaled +NR OE 1 0.0023475616 1.463625e-06 +NR_ OE 1 0.00165998 1.03494e-06 ; scaled +NR OE_ 1 0.00165998 1.03494e-06 ; scaled +NR_ OE_ 1 0.00117378 7.31812e-07 ; scaled +NR OW 1 0.0025252576 2.111523e-06 +NR_ OW 1 0.00178563 1.49307e-06 ; scaled +NR OW_ 1 0.00178563 1.49307e-06 ; scaled +NR_ OW_ 1 0.00126263 1.05576e-06 ; scaled +NR N 1 0.0024364096 1.692601e-06 +NR_ N 1 0.0017228 1.19685e-06 ; scaled +NR N_ 1 0.0017228 1.19685e-06 ; scaled +NR_ N_ 1 0.0012182 8.463e-07 ; scaled +NR NT 1 0.0024364096 1.692601e-06 +NR_ NT 1 0.0017228 1.19685e-06 ; scaled +NR NT_ 1 0.0017228 1.19685e-06 ; scaled +NR_ NT_ 1 0.0012182 8.463e-07 ; scaled +NR NL 1 0.0024364096 1.692601e-06 +NR_ NL 1 0.0017228 1.19685e-06 ; scaled +NR NL_ 1 0.0017228 1.19685e-06 ; scaled +NR_ NL_ 1 0.0012182 8.463e-07 ; scaled +NR NR 1 0.0024364096 1.692601e-06 +NR_ NR 1 0.0017228 1.19685e-06 ; scaled +NR NR_ 1 0.0017228 1.19685e-06 ; scaled +NR_ NR_ 1 0.0012182 8.463e-07 ; scaled +NZ O 1 0.0023475616 1.1202911e-06 +NZ_ O 1 0.00165998 7.92165e-07 ; scaled +NZ O_ 1 0.00165998 7.92165e-07 ; scaled +NZ_ O_ 1 0.00117378 5.60146e-07 ; scaled +NZ OM 1 0.0023475616 1.1202911e-06 +NZ_ OM 1 0.00165998 7.92165e-07 ; scaled +NZ OM_ 1 0.00165998 7.92165e-07 ; scaled +NZ_ OM_ 1 0.00117378 5.60146e-07 ; scaled +NZ OA 1 0.0023475616 1.463625e-06 +NZ_ OA 1 0.00165998 1.03494e-06 ; scaled +NZ OA_ 1 0.00165998 1.03494e-06 ; scaled +NZ_ OA_ 1 0.00117378 7.31812e-07 ; scaled +NZ OE 1 0.0023475616 1.463625e-06 +NZ_ OE 1 0.00165998 1.03494e-06 ; scaled +NZ OE_ 1 0.00165998 1.03494e-06 ; scaled +NZ_ OE_ 1 0.00117378 7.31812e-07 ; scaled +NZ OW 1 0.0025252576 2.111523e-06 +NZ_ OW 1 0.00178563 1.49307e-06 ; scaled +NZ OW_ 1 0.00178563 1.49307e-06 ; scaled +NZ_ OW_ 1 0.00126263 1.05576e-06 ; scaled +NZ N 1 0.0024364096 1.692601e-06 +NZ_ N 1 0.0017228 1.19685e-06 ; scaled +NZ N_ 1 0.0017228 1.19685e-06 ; scaled +NZ_ N_ 1 0.0012182 8.463e-07 ; scaled +NZ NT 1 0.0024364096 1.692601e-06 +NZ_ NT 1 0.0017228 1.19685e-06 ; scaled +NZ NT_ 1 0.0017228 1.19685e-06 ; scaled +NZ_ NT_ 1 0.0012182 8.463e-07 ; scaled +NZ NL 1 0.0024364096 1.692601e-06 +NZ_ NL 1 0.0017228 1.19685e-06 ; scaled +NZ NL_ 1 0.0017228 1.19685e-06 ; scaled +NZ_ NL_ 1 0.0012182 8.463e-07 ; scaled +NZ NR 1 0.0024364096 1.692601e-06 +NZ_ NR 1 0.0017228 1.19685e-06 ; scaled +NZ NR_ 1 0.0017228 1.19685e-06 ; scaled +NZ_ NR_ 1 0.0012182 8.463e-07 ; scaled +NZ NZ 1 0.0024364096 1.692601e-06 +NZ_ NZ 1 0.0017228 1.19685e-06 ; scaled +NZ NZ_ 1 0.0017228 1.19685e-06 ; scaled +NZ_ NZ_ 1 0.0012182 8.463e-07 ; scaled +NE O 1 0.0023475616 1.1202911e-06 +NE_ O 1 0.00165998 7.92165e-07 ; scaled +NE O_ 1 0.00165998 7.92165e-07 ; scaled +NE_ O_ 1 0.00117378 5.60146e-07 ; scaled +NE OM 1 0.0023475616 1.1202911e-06 +NE_ OM 1 0.00165998 7.92165e-07 ; scaled +NE OM_ 1 0.00165998 7.92165e-07 ; scaled +NE_ OM_ 1 0.00117378 5.60146e-07 ; scaled +NE OA 1 0.0023475616 1.463625e-06 +NE_ OA 1 0.00165998 1.03494e-06 ; scaled +NE OA_ 1 0.00165998 1.03494e-06 ; scaled +NE_ OA_ 1 0.00117378 7.31812e-07 ; scaled +NE OE 1 0.0023475616 1.463625e-06 +NE_ OE 1 0.00165998 1.03494e-06 ; scaled +NE OE_ 1 0.00165998 1.03494e-06 ; scaled +NE_ OE_ 1 0.00117378 7.31812e-07 ; scaled +NE OW 1 0.0025252576 2.111523e-06 +NE_ OW 1 0.00178563 1.49307e-06 ; scaled +NE OW_ 1 0.00178563 1.49307e-06 ; scaled +NE_ OW_ 1 0.00126263 1.05576e-06 ; scaled +NE N 1 0.0024364096 1.692601e-06 +NE_ N 1 0.0017228 1.19685e-06 ; scaled +NE N_ 1 0.0017228 1.19685e-06 ; scaled +NE_ N_ 1 0.0012182 8.463e-07 ; scaled +NE NT 1 0.0024364096 1.692601e-06 +NE_ NT 1 0.0017228 1.19685e-06 ; scaled +NE NT_ 1 0.0017228 1.19685e-06 ; scaled +NE_ NT_ 1 0.0012182 8.463e-07 ; scaled +NE NL 1 0.0024364096 1.692601e-06 +NE_ NL 1 0.0017228 1.19685e-06 ; scaled +NE NL_ 1 0.0017228 1.19685e-06 ; scaled +NE_ NL_ 1 0.0012182 8.463e-07 ; scaled +NE NR 1 0.0024364096 1.692601e-06 +NE_ NR 1 0.0017228 1.19685e-06 ; scaled +NE NR_ 1 0.0017228 1.19685e-06 ; scaled +NE_ NR_ 1 0.0012182 8.463e-07 ; scaled +NE NZ 1 0.0024364096 1.692601e-06 +NE_ NZ 1 0.0017228 1.19685e-06 ; scaled +NE NZ_ 1 0.0017228 1.19685e-06 ; scaled +NE_ NZ_ 1 0.0012182 8.463e-07 ; scaled +NE NE 1 0.0024364096 1.692601e-06 +NE_ NE 1 0.0017228 1.19685e-06 ; scaled +NE NE_ 1 0.0017228 1.19685e-06 ; scaled +NE_ NE_ 1 0.0012182 8.463e-07 ; scaled +C O 1 0.0023009528 1.5818407e-06 +C_ O 1 0.00162702 1.11853e-06 ; scaled +C O_ 1 0.00162702 1.11853e-06 ; scaled +C_ O_ 1 0.00115048 7.9092e-07 ; scaled +C OM 1 0.0023009528 1.5818407e-06 +C_ OM 1 0.00162702 1.11853e-06 ; scaled +C OM_ 1 0.00162702 1.11853e-06 ; scaled +C_ OM_ 1 0.00115048 7.9092e-07 ; scaled +C OA 1 0.0023009528 2.066625e-06 +C_ OA 1 0.00162702 1.46132e-06 ; scaled +C OA_ 1 0.00162702 1.46132e-06 ; scaled +C_ OA_ 1 0.00115048 1.03331e-06 ; scaled +C OE 1 0.0023009528 2.066625e-06 +C_ OE 1 0.00162702 1.46132e-06 ; scaled +C OE_ 1 0.00162702 1.46132e-06 ; scaled +C_ OE_ 1 0.00115048 1.03331e-06 ; scaled +C OW 1 0.0024751208 2.981451e-06 +C_ OW 1 0.00175017 2.1082e-06 ; scaled +C OW_ 1 0.00175017 2.1082e-06 ; scaled +C_ OW_ 1 0.00123756 1.49073e-06 ; scaled +C N 1 0.0023880368 2.389937e-06 +C_ N 1 0.0016886 1.68994e-06 ; scaled +C N_ 1 0.0016886 1.68994e-06 ; scaled +C_ N_ 1 0.00119402 1.19497e-06 ; scaled +C NT 1 0.0023880368 2.389937e-06 +C_ NT 1 0.0016886 1.68994e-06 ; scaled +C NT_ 1 0.0016886 1.68994e-06 ; scaled +C_ NT_ 1 0.00119402 1.19497e-06 ; scaled +C NL 1 0.0023880368 2.389937e-06 +C_ NL 1 0.0016886 1.68994e-06 ; scaled +C NL_ 1 0.0016886 1.68994e-06 ; scaled +C_ NL_ 1 0.00119402 1.19497e-06 ; scaled +C NR 1 0.0023880368 2.389937e-06 +C_ NR 1 0.0016886 1.68994e-06 ; scaled +C NR_ 1 0.0016886 1.68994e-06 ; scaled +C_ NR_ 1 0.00119402 1.19497e-06 ; scaled +C NZ 1 0.0023880368 2.389937e-06 +C_ NZ 1 0.0016886 1.68994e-06 ; scaled +C NZ_ 1 0.0016886 1.68994e-06 ; scaled +C_ NZ_ 1 0.00119402 1.19497e-06 ; scaled +C NE 1 0.0023880368 2.389937e-06 +C_ NE 1 0.0016886 1.68994e-06 ; scaled +C NE_ 1 0.0016886 1.68994e-06 ; scaled +C_ NE_ 1 0.00119402 1.19497e-06 ; scaled +C C 1 0.0023406244 3.374569e-06 +C_ C 1 0.00165507 2.38618e-06 ; scaled +C C_ 1 0.00165507 2.38618e-06 ; scaled +C_ C_ 1 0.00117031 1.68728e-06 ; scaled +CH0 O 1 0.0023009528 1.5818407e-06 +CH0_ O 1 0.00162702 1.11853e-06 ; scaled +CH0 O_ 1 0.00162702 1.11853e-06 ; scaled +CH0_ O_ 1 0.00115048 7.9092e-07 ; scaled +CH0 OM 1 0.0023009528 1.5818407e-06 +CH0_ OM 1 0.00162702 1.11853e-06 ; scaled +CH0 OM_ 1 0.00162702 1.11853e-06 ; scaled +CH0_ OM_ 1 0.00115048 7.9092e-07 ; scaled +CH0 OA 1 0.0023009528 2.066625e-06 +CH0_ OA 1 0.00162702 1.46132e-06 ; scaled +CH0 OA_ 1 0.00162702 1.46132e-06 ; scaled +CH0_ OA_ 1 0.00115048 1.03331e-06 ; scaled +CH0 OE 1 0.0023009528 2.066625e-06 +CH0_ OE 1 0.00162702 1.46132e-06 ; scaled +CH0 OE_ 1 0.00162702 1.46132e-06 ; scaled +CH0_ OE_ 1 0.00115048 1.03331e-06 ; scaled +CH0 OW 1 0.0024751208 2.981451e-06 +CH0_ OW 1 0.00175017 2.1082e-06 ; scaled +CH0 OW_ 1 0.00175017 2.1082e-06 ; scaled +CH0_ OW_ 1 0.00123756 1.49073e-06 ; scaled +CH0 N 1 0.0023880368 2.389937e-06 +CH0_ N 1 0.0016886 1.68994e-06 ; scaled +CH0 N_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ N_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NT 1 0.0023880368 2.389937e-06 +CH0_ NT 1 0.0016886 1.68994e-06 ; scaled +CH0 NT_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NT_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NL 1 0.0023880368 2.389937e-06 +CH0_ NL 1 0.0016886 1.68994e-06 ; scaled +CH0 NL_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NL_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NR 1 0.0023880368 2.389937e-06 +CH0_ NR 1 0.0016886 1.68994e-06 ; scaled +CH0 NR_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NR_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NZ 1 0.0023880368 2.389937e-06 +CH0_ NZ 1 0.0016886 1.68994e-06 ; scaled +CH0 NZ_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NZ_ 1 0.00119402 1.19497e-06 ; scaled +CH0 NE 1 0.0023880368 2.389937e-06 +CH0_ NE 1 0.0016886 1.68994e-06 ; scaled +CH0 NE_ 1 0.0016886 1.68994e-06 ; scaled +CH0_ NE_ 1 0.00119402 1.19497e-06 ; scaled +CH0 C 1 0.0023406244 3.374569e-06 +CH0_ C 1 0.00165507 2.38618e-06 ; scaled +CH0 C_ 1 0.00165507 2.38618e-06 ; scaled +CH0_ C_ 1 0.00117031 1.68728e-06 ; scaled +CH0 CH0 1 0.0023406244 3.374569e-06 +CH0_ CH0 1 0.00165507 2.38618e-06 ; scaled +CH0 CH0_ 1 0.00165507 2.38618e-06 ; scaled +CH0_ CH0_ 1 0.00117031 1.68728e-06 ; scaled +CH1 O 1 0.0025663376 1.6645063e-06 +CH1_ O 1 0.00181467 1.17698e-06 ; scaled +CH1 O_ 1 0.00181467 1.17698e-06 ; scaled +CH1_ O_ 1 0.00128317 8.32253e-07 ; scaled +CH1 OM 1 0.0025663376 1.6645063e-06 +CH1_ OM 1 0.00181467 1.17698e-06 ; scaled +CH1 OM_ 1 0.00181467 1.17698e-06 ; scaled +CH1_ OM_ 1 0.00128317 8.32253e-07 ; scaled +CH1 OA 1 0.0025663376 2.174625e-06 +CH1_ OA 1 0.00181467 1.53769e-06 ; scaled +CH1 OA_ 1 0.00181467 1.53769e-06 ; scaled +CH1_ OA_ 1 0.00128317 1.08731e-06 ; scaled +CH1 OE 1 0.0025663376 2.174625e-06 +CH1_ OE 1 0.00181467 1.53769e-06 ; scaled +CH1 OE_ 1 0.00181467 1.53769e-06 ; scaled +CH1_ OE_ 1 0.00128317 1.08731e-06 ; scaled +CH1 OW 1 0.0027605936 3.137259e-06 +CH1_ OW 1 0.00195203 2.21838e-06 ; scaled +CH1 OW_ 1 0.00195203 2.21838e-06 ; scaled +CH1_ OW_ 1 0.0013803 1.56863e-06 ; scaled +CH1 N 1 0.0026634656 2.514833e-06 +CH1_ N 1 0.00188335 1.77826e-06 ; scaled +CH1 N_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ N_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NT 1 0.0026634656 2.514833e-06 +CH1_ NT 1 0.00188335 1.77826e-06 ; scaled +CH1 NT_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NT_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NL 1 0.0026634656 2.514833e-06 +CH1_ NL 1 0.00188335 1.77826e-06 ; scaled +CH1 NL_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NL_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NR 1 0.0026634656 2.514833e-06 +CH1_ NR 1 0.00188335 1.77826e-06 ; scaled +CH1 NR_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NR_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NZ 1 0.0026634656 2.514833e-06 +CH1_ NZ 1 0.00188335 1.77826e-06 ; scaled +CH1 NZ_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NZ_ 1 0.00133173 1.25742e-06 ; scaled +CH1 NE 1 0.0026634656 2.514833e-06 +CH1_ NE 1 0.00188335 1.77826e-06 ; scaled +CH1 NE_ 1 0.00188335 1.77826e-06 ; scaled +CH1_ NE_ 1 0.00133173 1.25742e-06 ; scaled +CH1 C 1 0.0026105848 3.550921e-06 +CH1_ C 1 0.00184596 2.51088e-06 ; scaled +CH1 C_ 1 0.00184596 2.51088e-06 ; scaled +CH1_ C_ 1 0.00130529 1.77546e-06 ; scaled +CH1 CH0 1 0.0026105848 3.550921e-06 +CH1_ CH0 1 0.00184596 2.51088e-06 ; scaled +CH1 CH0_ 1 0.00184596 2.51088e-06 ; scaled +CH1_ CH0_ 1 0.00130529 1.77546e-06 ; scaled +CH1 CH1 1 0.0029116816 3.736489e-06 +CH1_ CH1 1 0.00205887 2.6421e-06 ; scaled +CH1 CH1_ 1 0.00205887 2.6421e-06 ; scaled +CH1_ CH1_ 1 0.00145584 1.86824e-06 ; scaled +CH2 O 1 0.0032687988 1.8751283e-06 +CH2_ O 1 0.00231139 1.32592e-06 ; scaled +CH2 O_ 1 0.00231139 1.32592e-06 ; scaled +CH2_ O_ 1 0.0016344 9.37564e-07 ; scaled +CH2 OM 1 0.0032687988 1.8751283e-06 +CH2_ OM 1 0.00231139 1.32592e-06 ; scaled +CH2 OM_ 1 0.00231139 1.32592e-06 ; scaled +CH2_ OM_ 1 0.0016344 9.37564e-07 ; scaled +CH2 OA 1 0.0032687988 2.4497959e-06 +CH2_ OA 1 0.00231139 1.73227e-06 ; scaled +CH2 OA_ 1 0.00231139 1.73227e-06 ; scaled +CH2_ OA_ 1 0.0016344 1.2249e-06 ; scaled +CH2 OE 1 0.0032687988 2.4497959e-06 +CH2_ OE 1 0.00231139 1.73227e-06 ; scaled +CH2 OE_ 1 0.00231139 1.73227e-06 ; scaled +CH2_ OE_ 1 0.0016344 1.2249e-06 ; scaled +CH2 OW 1 0.0035162268 3.534239e-06 +CH2_ OW 1 0.00248635 2.49908e-06 ; scaled +CH2 OW_ 1 0.00248635 2.49908e-06 ; scaled +CH2_ OW_ 1 0.00175811 1.76712e-06 ; scaled +CH2 N 1 0.0033925128 2.8330529e-06 +CH2_ N 1 0.00239887 2.00327e-06 ; scaled +CH2 N_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ N_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NT 1 0.0033925128 2.8330529e-06 +CH2_ NT 1 0.00239887 2.00327e-06 ; scaled +CH2 NT_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NT_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NL 1 0.0033925128 2.8330529e-06 +CH2_ NL 1 0.00239887 2.00327e-06 ; scaled +CH2 NL_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NL_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NR 1 0.0033925128 2.8330529e-06 +CH2_ NR 1 0.00239887 2.00327e-06 ; scaled +CH2 NR_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NR_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NZ 1 0.0033925128 2.8330529e-06 +CH2_ NZ 1 0.00239887 2.00327e-06 ; scaled +CH2 NZ_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NZ_ 1 0.00169626 1.41653e-06 ; scaled +CH2 NE 1 0.0033925128 2.8330529e-06 +CH2_ NE 1 0.00239887 2.00327e-06 ; scaled +CH2 NE_ 1 0.00239887 2.00327e-06 ; scaled +CH2_ NE_ 1 0.00169626 1.41653e-06 ; scaled +CH2 C 1 0.0033251574 4.0002446e-06 +CH2_ C 1 0.00235124 2.8286e-06 ; scaled +CH2 C_ 1 0.00235124 2.8286e-06 ; scaled +CH2_ C_ 1 0.00166258 2.00012e-06 ; scaled +CH2 CH0 1 0.0033251574 4.0002446e-06 +CH2_ CH0 1 0.00235124 2.8286e-06 ; scaled +CH2 CH0_ 1 0.00235124 2.8286e-06 ; scaled +CH2_ CH0_ 1 0.00166258 2.00012e-06 ; scaled +CH2 CH1 1 0.0037086708 4.2092938e-06 +CH2_ CH1 1 0.00262243 2.97642e-06 ; scaled +CH2 CH1_ 1 0.00262243 2.97642e-06 ; scaled +CH2_ CH1_ 1 0.00185434 2.10465e-06 ; scaled +CH2 CH2 1 0.0047238129 4.7419261e-06 +CH2_ CH2 1 0.00334024 3.35305e-06 ; scaled +CH2 CH2_ 1 0.00334024 3.35305e-06 ; scaled +CH2_ CH2_ 1 0.00236191 2.37096e-06 ; scaled +CH3 O 1 0.0039370168 2.1146739e-06 +CH3_ O 1 0.00278389 1.4953e-06 ; scaled +CH3 O_ 1 0.00278389 1.4953e-06 ; scaled +CH3_ O_ 1 0.00196851 1.05734e-06 ; scaled +CH3 OM 1 0.0039370168 2.1146739e-06 +CH3_ OM 1 0.00278389 1.4953e-06 ; scaled +CH3 OM_ 1 0.00278389 1.4953e-06 ; scaled +CH3_ OM_ 1 0.00196851 1.05734e-06 ; scaled +CH3 OA 1 0.0039370168 2.7627548e-06 +CH3_ OA 1 0.00278389 1.95356e-06 ; scaled +CH3 OA_ 1 0.00278389 1.95356e-06 ; scaled +CH3_ OA_ 1 0.00196851 1.38138e-06 ; scaled +CH3 OE 1 0.0039370168 2.7627548e-06 +CH3_ OE 1 0.00278389 1.95356e-06 ; scaled +CH3 OE_ 1 0.00278389 1.95356e-06 ; scaled +CH3_ OE_ 1 0.00196851 1.38138e-06 ; scaled +CH3 OW 1 0.0042350248 3.9857342e-06 +CH3_ OW 1 0.00299461 2.81834e-06 ; scaled +CH3 OW_ 1 0.00299461 2.81834e-06 ; scaled +CH3_ OW_ 1 0.00211751 1.99287e-06 ; scaled +CH3 N 1 0.0040860208 3.1949724e-06 +CH3_ N 1 0.00288925 2.25919e-06 ; scaled +CH3 N_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ N_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NT 1 0.0040860208 3.1949724e-06 +CH3_ NT 1 0.00288925 2.25919e-06 ; scaled +CH3 NT_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NT_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NL 1 0.0040860208 3.1949724e-06 +CH3_ NL 1 0.00288925 2.25919e-06 ; scaled +CH3 NL_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NL_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NR 1 0.0040860208 3.1949724e-06 +CH3_ NR 1 0.00288925 2.25919e-06 ; scaled +CH3 NR_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NR_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NZ 1 0.0040860208 3.1949724e-06 +CH3_ NZ 1 0.00288925 2.25919e-06 ; scaled +CH3 NZ_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NZ_ 1 0.00204301 1.59749e-06 ; scaled +CH3 NE 1 0.0040860208 3.1949724e-06 +CH3_ NE 1 0.00288925 2.25919e-06 ; scaled +CH3 NE_ 1 0.00288925 2.25919e-06 ; scaled +CH3_ NE_ 1 0.00204301 1.59749e-06 ; scaled +CH3 C 1 0.0040048964 4.5112715e-06 +CH3_ C 1 0.00283189 3.18995e-06 ; scaled +CH3 C_ 1 0.00283189 3.18995e-06 ; scaled +CH3_ C_ 1 0.00200245 2.25564e-06 ; scaled +CH3 CH0 1 0.0040048964 4.5112715e-06 +CH3_ CH0 1 0.00283189 3.18995e-06 ; scaled +CH3 CH0_ 1 0.00283189 3.18995e-06 ; scaled +CH3_ CH0_ 1 0.00200245 2.25564e-06 ; scaled +CH3 CH1 1 0.0044668088 4.7470266e-06 +CH3_ CH1 1 0.00315851 3.35665e-06 ; scaled +CH3 CH1_ 1 0.00315851 3.35665e-06 ; scaled +CH3_ CH1_ 1 0.0022334 2.37351e-06 ; scaled +CH3 CH2 1 0.0056894694 5.347702e-06 +CH3_ CH2 1 0.00402306 3.7814e-06 ; scaled +CH3 CH2_ 1 0.00402306 3.7814e-06 ; scaled +CH3_ CH2_ 1 0.00284473 2.67385e-06 ; scaled +CH3 CH3 1 0.0068525284 6.0308652e-06 +CH3_ CH3 1 0.00484547 4.26447e-06 ; scaled +CH3 CH3_ 1 0.00484547 4.26447e-06 ; scaled +CH3_ CH3_ 1 0.00342626 3.01543e-06 ; scaled +CH4 O 1 0.005459888 5.0477682e-06 +CH4_ O 1 0.00386072 3.56931e-06 ; scaled +CH4 O_ 1 0.00386072 3.56931e-06 ; scaled +CH4_ O_ 1 0.00272994 2.52388e-06 ; scaled +CH4 OM 1 0.005459888 5.0477682e-06 +CH4_ OM 1 0.00386072 3.56931e-06 ; scaled +CH4 OM_ 1 0.00386072 3.56931e-06 ; scaled +CH4_ OM_ 1 0.00272994 2.52388e-06 ; scaled +CH4 OA 1 0.005459888 6.59475e-06 +CH4_ OA 1 0.00386072 4.66319e-06 ; scaled +CH4 OA_ 1 0.00386072 4.66319e-06 ; scaled +CH4_ OA_ 1 0.00272994 3.29737e-06 ; scaled +CH4 OE 1 0.005459888 6.59475e-06 +CH4_ OE 1 0.00386072 4.66319e-06 ; scaled +CH4 OE_ 1 0.00386072 4.66319e-06 ; scaled +CH4_ OE_ 1 0.00272994 3.29737e-06 ; scaled +CH4 OW 1 0.005873168 9.514026e-06 +CH4_ OW 1 0.00415296 6.72743e-06 ; scaled +CH4 OW_ 1 0.00415296 6.72743e-06 ; scaled +CH4_ OW_ 1 0.00293658 4.75701e-06 ; scaled +CH4 N 1 0.005666528 7.626462e-06 +CH4_ N 1 0.00400684 5.39272e-06 ; scaled +CH4 N_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ N_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NT 1 0.005666528 7.626462e-06 +CH4_ NT 1 0.00400684 5.39272e-06 ; scaled +CH4 NT_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NT_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NL 1 0.005666528 7.626462e-06 +CH4_ NL 1 0.00400684 5.39272e-06 ; scaled +CH4 NL_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NL_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NR 1 0.005666528 7.626462e-06 +CH4_ NR 1 0.00400684 5.39272e-06 ; scaled +CH4 NR_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NR_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NZ 1 0.005666528 7.626462e-06 +CH4_ NZ 1 0.00400684 5.39272e-06 ; scaled +CH4 NZ_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NZ_ 1 0.00283326 3.81323e-06 ; scaled +CH4 NE 1 0.005666528 7.626462e-06 +CH4_ NE 1 0.00400684 5.39272e-06 ; scaled +CH4 NE_ 1 0.00400684 5.39272e-06 ; scaled +CH4_ NE_ 1 0.00283326 3.81323e-06 ; scaled +CH4 C 1 0.005554024 1.0768494e-05 +CH4_ C 1 0.00392729 7.61448e-06 ; scaled +CH4 C_ 1 0.00392729 7.61448e-06 ; scaled +CH4_ C_ 1 0.00277701 5.38425e-06 ; scaled +CH4 CH0 1 0.005554024 1.0768494e-05 +CH4_ CH0 1 0.00392729 7.61448e-06 ; scaled +CH4 CH0_ 1 0.00392729 7.61448e-06 ; scaled +CH4_ CH0_ 1 0.00277701 5.38425e-06 ; scaled +CH4 CH1 1 0.006194608 1.1331246e-05 +CH4_ CH1 1 0.00438025 8.0124e-06 ; scaled +CH4 CH1_ 1 0.00438025 8.0124e-06 ; scaled +CH4_ CH1_ 1 0.0030973 5.66562e-06 ; scaled +CH4 CH2 1 0.007890204 1.276507e-05 +CH4_ CH2 1 0.00557922 9.02627e-06 ; scaled +CH4 CH2_ 1 0.00557922 9.02627e-06 ; scaled +CH4_ CH2_ 1 0.0039451 6.38254e-06 ; scaled +CH4 CH3 1 0.009503144 1.4395794e-05 +CH4_ CH3 1 0.00671974 1.01794e-05 ; scaled +CH4 CH3_ 1 0.00671974 1.01794e-05 ; scaled +CH4_ CH3_ 1 0.00475157 7.1979e-06 ; scaled +CH4 CH4 1 0.01317904 3.4363044e-05 +CH4_ CH4 1 0.00931899 2.42983e-05 ; scaled +CH4 CH4_ 1 0.00931899 2.42983e-05 ; scaled +CH4_ CH4_ 1 0.00658952 1.71815e-05 ; scaled +CH2r O 1 0.0032687988 1.8751283e-06 +CH2r_ O 1 0.00231139 1.32592e-06 ; scaled +CH2r O_ 1 0.00231139 1.32592e-06 ; scaled +CH2r_ O_ 1 0.0016344 9.37564e-07 ; scaled +CH2r OM 1 0.0032687988 1.8751283e-06 +CH2r_ OM 1 0.00231139 1.32592e-06 ; scaled +CH2r OM_ 1 0.00231139 1.32592e-06 ; scaled +CH2r_ OM_ 1 0.0016344 9.37564e-07 ; scaled +CH2r OA 1 0.0032687988 2.4497959e-06 +CH2r_ OA 1 0.00231139 1.73227e-06 ; scaled +CH2r OA_ 1 0.00231139 1.73227e-06 ; scaled +CH2r_ OA_ 1 0.0016344 1.2249e-06 ; scaled +CH2r OE 1 0.0032687988 2.4497959e-06 +CH2r_ OE 1 0.00231139 1.73227e-06 ; scaled +CH2r OE_ 1 0.00231139 1.73227e-06 ; scaled +CH2r_ OE_ 1 0.0016344 1.2249e-06 ; scaled +CH2r OW 1 0.0035162268 3.534239e-06 +CH2r_ OW 1 0.00248635 2.49908e-06 ; scaled +CH2r OW_ 1 0.00248635 2.49908e-06 ; scaled +CH2r_ OW_ 1 0.00175811 1.76712e-06 ; scaled +CH2r N 1 0.0033925128 2.8330529e-06 +CH2r_ N 1 0.00239887 2.00327e-06 ; scaled +CH2r N_ 1 0.00239887 2.00327e-06 ; scaled +CH2r_ N_ 1 0.00169626 1.41653e-06 ; scaled +CH2r NT 1 0.0033925128 2.8330529e-06 +CH2r_ NT 1 0.00239887 2.00327e-06 ; scaled +CH2r NT_ 1 0.00239887 2.00327e-06 ; scaled +CH2r_ NT_ 1 0.00169626 1.41653e-06 ; scaled +CH2r NL 1 0.0033925128 2.8330529e-06 +CH2r_ NL 1 0.00239887 2.00327e-06 ; scaled +CH2r NL_ 1 0.00239887 2.00327e-06 ; scaled +CH2r_ NL_ 1 0.00169626 1.41653e-06 ; scaled +CH2r NR 1 0.0033925128 2.8330529e-06 +CH2r_ NR 1 0.00239887 2.00327e-06 ; scaled +CH2r NR_ 1 0.00239887 2.00327e-06 ; scaled +CH2r_ NR_ 1 0.00169626 1.41653e-06 ; scaled +CH2r NZ 1 0.0033925128 2.8330529e-06 +CH2r_ NZ 1 0.00239887 2.00327e-06 ; scaled +CH2r NZ_ 1 0.00239887 2.00327e-06 ; scaled +CH2r_ NZ_ 1 0.00169626 1.41653e-06 ; scaled +CH2r NE 1 0.0033925128 2.8330529e-06 +CH2r_ NE 1 0.00239887 2.00327e-06 ; scaled +CH2r NE_ 1 0.00239887 2.00327e-06 ; scaled +CH2r_ NE_ 1 0.00169626 1.41653e-06 ; scaled +CH2r C 1 0.0033251574 4.0002446e-06 +CH2r_ C 1 0.00235124 2.8286e-06 ; scaled +CH2r C_ 1 0.00235124 2.8286e-06 ; scaled +CH2r_ C_ 1 0.00166258 2.00012e-06 ; scaled +CH2r CH0 1 0.0033251574 4.0002446e-06 +CH2r_ CH0 1 0.00235124 2.8286e-06 ; scaled +CH2r CH0_ 1 0.00235124 2.8286e-06 ; scaled +CH2r_ CH0_ 1 0.00166258 2.00012e-06 ; scaled +CH2r CH1 1 0.0037086708 4.2092938e-06 +CH2r_ CH1 1 0.00262243 2.97642e-06 ; scaled +CH2r CH1_ 1 0.00262243 2.97642e-06 ; scaled +CH2r_ CH1_ 1 0.00185434 2.10465e-06 ; scaled +CH2r CH2 1 0.0047238129 4.7419261e-06 +CH2r_ CH2 1 0.00334024 3.35305e-06 ; scaled +CH2r CH2_ 1 0.00334024 3.35305e-06 ; scaled +CH2r_ CH2_ 1 0.00236191 2.37096e-06 ; scaled +CH2r CH3 1 0.0056894694 5.347702e-06 +CH2r_ CH3 1 0.00402306 3.7814e-06 ; scaled +CH2r CH3_ 1 0.00402306 3.7814e-06 ; scaled +CH2r_ CH3_ 1 0.00284473 2.67385e-06 ; scaled +CH2r CH4 1 0.007890204 1.276507e-05 +CH2r_ CH4 1 0.00557922 9.02627e-06 ; scaled +CH2r CH4_ 1 0.00557922 9.02627e-06 ; scaled +CH2r_ CH4_ 1 0.0039451 6.38254e-06 ; scaled +CH2r CH2r 1 0.0047238129 4.7419261e-06 +CH2r_ CH2r 1 0.00334024 3.35305e-06 ; scaled +CH2r CH2r_ 1 0.00334024 3.35305e-06 ; scaled +CH2r_ CH2r_ 1 0.00236191 2.37096e-06 ; scaled +CR1 O 1 0.003536086 2.4851346e-06 +CR1_ O 1 0.00250039 1.75726e-06 ; scaled +CR1 O_ 1 0.00250039 1.75726e-06 ; scaled +CR1_ O_ 1 0.00176804 1.24257e-06 ; scaled +CR1 OM 1 0.003536086 2.4851346e-06 +CR1_ OM 1 0.00250039 1.75726e-06 ; scaled +CR1 OM_ 1 0.00250039 1.75726e-06 ; scaled +CR1_ OM_ 1 0.00176804 1.24257e-06 ; scaled +CR1 OA 1 0.003536086 3.24675e-06 +CR1_ OA 1 0.00250039 2.2958e-06 ; scaled +CR1 OA_ 1 0.00250039 2.2958e-06 ; scaled +CR1_ OA_ 1 0.00176804 1.62337e-06 ; scaled +CR1 OE 1 0.003536086 3.24675e-06 +CR1_ OE 1 0.00250039 2.2958e-06 ; scaled +CR1 OE_ 1 0.00250039 2.2958e-06 ; scaled +CR1_ OE_ 1 0.00176804 1.62337e-06 ; scaled +CR1 OW 1 0.003803746 4.683978e-06 +CR1_ OW 1 0.00268965 3.31207e-06 ; scaled +CR1 OW_ 1 0.00268965 3.31207e-06 ; scaled +CR1_ OW_ 1 0.00190187 2.34199e-06 ; scaled +CR1 N 1 0.003669916 3.754686e-06 +CR1_ N 1 0.00259502 2.65496e-06 ; scaled +CR1 N_ 1 0.00259502 2.65496e-06 ; scaled +CR1_ N_ 1 0.00183496 1.87734e-06 ; scaled +CR1 NT 1 0.003669916 3.754686e-06 +CR1_ NT 1 0.00259502 2.65496e-06 ; scaled +CR1 NT_ 1 0.00259502 2.65496e-06 ; scaled +CR1_ NT_ 1 0.00183496 1.87734e-06 ; scaled +CR1 NL 1 0.003669916 3.754686e-06 +CR1_ NL 1 0.00259502 2.65496e-06 ; scaled +CR1 NL_ 1 0.00259502 2.65496e-06 ; scaled +CR1_ NL_ 1 0.00183496 1.87734e-06 ; scaled +CR1 NR 1 0.003669916 3.754686e-06 +CR1_ NR 1 0.00259502 2.65496e-06 ; scaled +CR1 NR_ 1 0.00259502 2.65496e-06 ; scaled +CR1_ NR_ 1 0.00183496 1.87734e-06 ; scaled +CR1 NZ 1 0.003669916 3.754686e-06 +CR1_ NZ 1 0.00259502 2.65496e-06 ; scaled +CR1 NZ_ 1 0.00259502 2.65496e-06 ; scaled +CR1_ NZ_ 1 0.00183496 1.87734e-06 ; scaled +CR1 NE 1 0.003669916 3.754686e-06 +CR1_ NE 1 0.00259502 2.65496e-06 ; scaled +CR1 NE_ 1 0.00259502 2.65496e-06 ; scaled +CR1_ NE_ 1 0.00183496 1.87734e-06 ; scaled +CR1 C 1 0.003597053 5.301582e-06 +CR1_ C 1 0.0025435 3.74878e-06 ; scaled +CR1 C_ 1 0.0025435 3.74878e-06 ; scaled +CR1_ C_ 1 0.00179853 2.65079e-06 ; scaled +CR1 CH0 1 0.003597053 5.301582e-06 +CR1_ CH0 1 0.0025435 3.74878e-06 ; scaled +CR1 CH0_ 1 0.0025435 3.74878e-06 ; scaled +CR1_ CH0_ 1 0.00179853 2.65079e-06 ; scaled +CR1 CH1 1 0.004011926 5.578638e-06 +CR1_ CH1 1 0.00283686 3.94469e-06 ; scaled +CR1 CH1_ 1 0.00283686 3.94469e-06 ; scaled +CR1_ CH1_ 1 0.00200596 2.78932e-06 ; scaled +CR1 CH2 1 0.0051100755 6.2845432e-06 +CR1_ CH2 1 0.00361337 4.44384e-06 ; scaled +CR1 CH2_ 1 0.00361337 4.44384e-06 ; scaled +CR1_ CH2_ 1 0.00255504 3.14227e-06 ; scaled +CR1 CH3 1 0.006154693 7.0873869e-06 +CR1_ CH3 1 0.00435203 5.01154e-06 ; scaled +CR1 CH3_ 1 0.00435203 5.01154e-06 ; scaled +CR1_ CH3_ 1 0.00307735 3.54369e-06 ; scaled +CR1 CH4 1 0.00853538 1.6917732e-05 +CR1_ CH4 1 0.00603543 1.19626e-05 ; scaled +CR1 CH4_ 1 0.00603543 1.19626e-05 ; scaled +CR1_ CH4_ 1 0.00426769 8.45887e-06 ; scaled +CR1 CH2r 1 0.0051100755 6.2845432e-06 +CR1_ CH2r 1 0.00361337 4.44384e-06 ; scaled +CR1 CH2r_ 1 0.00361337 4.44384e-06 ; scaled +CR1_ CH2r_ 1 0.00255504 3.14227e-06 ; scaled +CR1 CR1 1 0.0055279225 8.328996e-06 +CR1_ CR1 1 0.00390883 5.88949e-06 ; scaled +CR1 CR1_ 1 0.00390883 5.88949e-06 ; scaled +CR1_ CR1_ 1 0.00276396 4.1645e-06 ; scaled +HC O 1 0.000437552 1.059153e-07 +HC_ O 1 0.000309396 7.48934e-08 ; scaled +HC O_ 1 0.000309396 7.48934e-08 ; scaled +HC_ O_ 1 0.000218776 5.29576e-08 ; scaled +HC OM 1 0.000437552 1.059153e-07 +HC_ OM 1 0.000309396 7.48934e-08 ; scaled +HC OM_ 1 0.000309396 7.48934e-08 ; scaled +HC_ OM_ 1 0.000218776 5.29576e-08 ; scaled +HC OA 1 0.000437552 1.38375e-07 +HC_ OA 1 0.000309396 9.78459e-08 ; scaled +HC OA_ 1 0.000309396 9.78459e-08 ; scaled +HC_ OA_ 1 0.000218776 6.91875e-08 ; scaled +HC OE 1 0.000437552 1.38375e-07 +HC_ OE 1 0.000309396 9.78459e-08 ; scaled +HC OE_ 1 0.000309396 9.78459e-08 ; scaled +HC_ OE_ 1 0.000218776 6.91875e-08 ; scaled +HC OW 1 0.000470672 1.99629e-07 +HC_ OW 1 0.000332815 1.41159e-07 ; scaled +HC OW_ 1 0.000332815 1.41159e-07 ; scaled +HC_ OW_ 1 0.000235336 9.98145e-08 ; scaled +HC N 1 0.000454112 1.60023e-07 +HC_ N 1 0.000321106 1.13153e-07 ; scaled +HC N_ 1 0.000321106 1.13153e-07 ; scaled +HC_ N_ 1 0.000227056 8.00115e-08 ; scaled +HC NT 1 0.000454112 1.60023e-07 +HC_ NT 1 0.000321106 1.13153e-07 ; scaled +HC NT_ 1 0.000321106 1.13153e-07 ; scaled +HC_ NT_ 1 0.000227056 8.00115e-08 ; scaled +HC NL 1 0.000454112 1.60023e-07 +HC_ NL 1 0.000321106 1.13153e-07 ; scaled +HC NL_ 1 0.000321106 1.13153e-07 ; scaled +HC_ NL_ 1 0.000227056 8.00115e-08 ; scaled +HC NR 1 0.000454112 1.60023e-07 +HC_ NR 1 0.000321106 1.13153e-07 ; scaled +HC NR_ 1 0.000321106 1.13153e-07 ; scaled +HC_ NR_ 1 0.000227056 8.00115e-08 ; scaled +HC NZ 1 0.000454112 1.60023e-07 +HC_ NZ 1 0.000321106 1.13153e-07 ; scaled +HC NZ_ 1 0.000321106 1.13153e-07 ; scaled +HC_ NZ_ 1 0.000227056 8.00115e-08 ; scaled +HC NE 1 0.000454112 1.60023e-07 +HC_ NE 1 0.000321106 1.13153e-07 ; scaled +HC NE_ 1 0.000321106 1.13153e-07 ; scaled +HC_ NE_ 1 0.000227056 8.00115e-08 ; scaled +HC C 1 0.000445096 2.25951e-07 +HC_ C 1 0.00031473 1.59771e-07 ; scaled +HC C_ 1 0.00031473 1.59771e-07 ; scaled +HC_ C_ 1 0.000222548 1.12976e-07 ; scaled +HC CH0 1 0.000445096 2.25951e-07 +HC_ CH0 1 0.00031473 1.59771e-07 ; scaled +HC CH0_ 1 0.00031473 1.59771e-07 ; scaled +HC_ CH0_ 1 0.000222548 1.12976e-07 ; scaled +HC CH1 1 0.000496432 2.37759e-07 +HC_ CH1 1 0.00035103 1.68121e-07 ; scaled +HC CH1_ 1 0.00035103 1.68121e-07 ; scaled +HC_ CH1_ 1 0.000248216 1.1888e-07 ; scaled +HC CH2 1 0.000632316 2.6784436e-07 +HC_ CH2 1 0.000447115 1.89395e-07 ; scaled +HC CH2_ 1 0.000447115 1.89395e-07 ; scaled +HC_ CH2_ 1 0.000316158 1.33922e-07 ; scaled +HC CH3 1 0.000761576 3.0206119e-07 +HC_ CH3 1 0.000538516 2.1359e-07 ; scaled +HC CH3_ 1 0.000538516 2.1359e-07 ; scaled +HC_ CH3_ 1 0.000380788 1.51031e-07 ; scaled +HC CH4 1 0.00105616 7.21026e-07 +HC_ CH4 1 0.000746818 5.09842e-07 ; scaled +HC CH4_ 1 0.000746818 5.09842e-07 ; scaled +HC_ CH4_ 1 0.00052808 3.60513e-07 ; scaled +HC CH2r 1 0.000632316 2.6784436e-07 +HC_ CH2r 1 0.000447115 1.89395e-07 ; scaled +HC CH2r_ 1 0.000447115 1.89395e-07 ; scaled +HC_ CH2r_ 1 0.000316158 1.33922e-07 ; scaled +HC CR1 1 0.00068402 3.54978e-07 +HC_ CR1 1 0.000483675 2.51007e-07 ; scaled +HC CR1_ 1 0.000483675 2.51007e-07 ; scaled +HC_ CR1_ 1 0.00034201 1.77489e-07 ; scaled +HC HC 1 8.464e-05 1.5129e-08 +HC_ HC 1 5.98495e-05 1.06978e-08 ; scaled +HC HC_ 1 5.98495e-05 1.06978e-08 ; scaled +HC_ HC_ 1 4.232e-05 7.5645e-09 ; scaled +H O 1 0 0 +H_ O 1 0 0 ; scaled +H O_ 1 0 0 ; scaled +H_ O_ 1 0 0 ; scaled +H OM 1 0 0 +H_ OM 1 0 0 ; scaled +H OM_ 1 0 0 ; scaled +H_ OM_ 1 0 0 ; scaled +H OA 1 0 0 +H_ OA 1 0 0 ; scaled +H OA_ 1 0 0 ; scaled +H_ OA_ 1 0 0 ; scaled +H OE 1 0 0 +H_ OE 1 0 0 ; scaled +H OE_ 1 0 0 ; scaled +H_ OE_ 1 0 0 ; scaled +H OW 1 0 0 +H_ OW 1 0 0 ; scaled +H OW_ 1 0 0 ; scaled +H_ OW_ 1 0 0 ; scaled +H N 1 0 0 +H_ N 1 0 0 ; scaled +H N_ 1 0 0 ; scaled +H_ N_ 1 0 0 ; scaled +H NT 1 0 0 +H_ NT 1 0 0 ; scaled +H NT_ 1 0 0 ; scaled +H_ NT_ 1 0 0 ; scaled +H NL 1 0 0 +H_ NL 1 0 0 ; scaled +H NL_ 1 0 0 ; scaled +H_ NL_ 1 0 0 ; scaled +H NR 1 0 0 +H_ NR 1 0 0 ; scaled +H NR_ 1 0 0 ; scaled +H_ NR_ 1 0 0 ; scaled +H NZ 1 0 0 +H_ NZ 1 0 0 ; scaled +H NZ_ 1 0 0 ; scaled +H_ NZ_ 1 0 0 ; scaled +H NE 1 0 0 +H_ NE 1 0 0 ; scaled +H NE_ 1 0 0 ; scaled +H_ NE_ 1 0 0 ; scaled +H C 1 0 0 +H_ C 1 0 0 ; scaled +H C_ 1 0 0 ; scaled +H_ C_ 1 0 0 ; scaled +H CH0 1 0 0 +H_ CH0 1 0 0 ; scaled +H CH0_ 1 0 0 ; scaled +H_ CH0_ 1 0 0 ; scaled +H CH1 1 0 0 +H_ CH1 1 0 0 ; scaled +H CH1_ 1 0 0 ; scaled +H_ CH1_ 1 0 0 ; scaled +H CH2 1 0 0 +H_ CH2 1 0 0 ; scaled +H CH2_ 1 0 0 ; scaled +H_ CH2_ 1 0 0 ; scaled +H CH3 1 0 0 +H_ CH3 1 0 0 ; scaled +H CH3_ 1 0 0 ; scaled +H_ CH3_ 1 0 0 ; scaled +H CH4 1 0 0 +H_ CH4 1 0 0 ; scaled +H CH4_ 1 0 0 ; scaled +H_ CH4_ 1 0 0 ; scaled +H CH2r 1 0 0 +H_ CH2r 1 0 0 ; scaled +H CH2r_ 1 0 0 ; scaled +H_ CH2r_ 1 0 0 ; scaled +H CR1 1 0 0 +H_ CR1 1 0 0 ; scaled +H CR1_ 1 0 0 ; scaled +H_ CR1_ 1 0 0 ; scaled +H HC 1 0 0 +H_ HC 1 0 0 ; scaled +H HC_ 1 0 0 ; scaled +H_ HC_ 1 0 0 ; scaled +H H 1 0 0 +H_ H 1 0 0 ; scaled +H H_ 1 0 0 ; scaled +H_ H_ 1 0 0 ; scaled +DUM O 1 0 0 +DUM_ O 1 0 0 ; scaled +DUM O_ 1 0 0 ; scaled +DUM_ O_ 1 0 0 ; scaled +DUM OM 1 0 0 +DUM_ OM 1 0 0 ; scaled +DUM OM_ 1 0 0 ; scaled +DUM_ OM_ 1 0 0 ; scaled +DUM OA 1 0 0 +DUM_ OA 1 0 0 ; scaled +DUM OA_ 1 0 0 ; scaled +DUM_ OA_ 1 0 0 ; scaled +DUM OE 1 0 0 +DUM_ OE 1 0 0 ; scaled +DUM OE_ 1 0 0 ; scaled +DUM_ OE_ 1 0 0 ; scaled +DUM OW 1 0 0 +DUM_ OW 1 0 0 ; scaled +DUM OW_ 1 0 0 ; scaled +DUM_ OW_ 1 0 0 ; scaled +DUM N 1 0 0 +DUM_ N 1 0 0 ; scaled +DUM N_ 1 0 0 ; scaled +DUM_ N_ 1 0 0 ; scaled +DUM NT 1 0 0 +DUM_ NT 1 0 0 ; scaled +DUM NT_ 1 0 0 ; scaled +DUM_ NT_ 1 0 0 ; scaled +DUM NL 1 0 0 +DUM_ NL 1 0 0 ; scaled +DUM NL_ 1 0 0 ; scaled +DUM_ NL_ 1 0 0 ; scaled +DUM NR 1 0 0 +DUM_ NR 1 0 0 ; scaled +DUM NR_ 1 0 0 ; scaled +DUM_ NR_ 1 0 0 ; scaled +DUM NZ 1 0 0 +DUM_ NZ 1 0 0 ; scaled +DUM NZ_ 1 0 0 ; scaled +DUM_ NZ_ 1 0 0 ; scaled +DUM NE 1 0 0 +DUM_ NE 1 0 0 ; scaled +DUM NE_ 1 0 0 ; scaled +DUM_ NE_ 1 0 0 ; scaled +DUM C 1 0 0 +DUM_ C 1 0 0 ; scaled +DUM C_ 1 0 0 ; scaled +DUM_ C_ 1 0 0 ; scaled +DUM CH0 1 0 0 +DUM_ CH0 1 0 0 ; scaled +DUM CH0_ 1 0 0 ; scaled +DUM_ CH0_ 1 0 0 ; scaled +DUM CH1 1 0 0 +DUM_ CH1 1 0 0 ; scaled +DUM CH1_ 1 0 0 ; scaled +DUM_ CH1_ 1 0 0 ; scaled +DUM CH2 1 0 0 +DUM_ CH2 1 0 0 ; scaled +DUM CH2_ 1 0 0 ; scaled +DUM_ CH2_ 1 0 0 ; scaled +DUM CH3 1 0 0 +DUM_ CH3 1 0 0 ; scaled +DUM CH3_ 1 0 0 ; scaled +DUM_ CH3_ 1 0 0 ; scaled +DUM CH4 1 0 0 +DUM_ CH4 1 0 0 ; scaled +DUM CH4_ 1 0 0 ; scaled +DUM_ CH4_ 1 0 0 ; scaled +DUM CH2r 1 0 0 +DUM_ CH2r 1 0 0 ; scaled +DUM CH2r_ 1 0 0 ; scaled +DUM_ CH2r_ 1 0 0 ; scaled +DUM CR1 1 0 0 +DUM_ CR1 1 0 0 ; scaled +DUM CR1_ 1 0 0 ; scaled +DUM_ CR1_ 1 0 0 ; scaled +DUM HC 1 0 0 +DUM_ HC 1 0 0 ; scaled +DUM HC_ 1 0 0 ; scaled +DUM_ HC_ 1 0 0 ; scaled +DUM H 1 0 0 +DUM_ H 1 0 0 ; scaled +DUM H_ 1 0 0 ; scaled +DUM_ H_ 1 0 0 ; scaled +DUM DUM 1 0 0 +DUM_ DUM 1 0 0 ; scaled +DUM DUM_ 1 0 0 ; scaled +DUM_ DUM_ 1 0 0 ; scaled +S O 1 0.0047521952 3.1137376e-06 +S_ O 1 0.00336031 2.20174e-06 ; scaled +S O_ 1 0.00336031 2.20174e-06 ; scaled +S_ O_ 1 0.0023761 1.55687e-06 ; scaled +S OM 1 0.0047521952 3.1137376e-06 +S_ OM 1 0.00336031 2.20174e-06 ; scaled +S OM_ 1 0.00336031 2.20174e-06 ; scaled +S_ OM_ 1 0.0023761 1.55687e-06 ; scaled +S OA 1 0.0047521952 4.068e-06 +S_ OA 1 0.00336031 2.87651e-06 ; scaled +S OA_ 1 0.00336031 2.87651e-06 ; scaled +S_ OA_ 1 0.0023761 2.034e-06 ; scaled +S OE 1 0.0047521952 4.068e-06 +S_ OE 1 0.00336031 2.87651e-06 ; scaled +S OE_ 1 0.00336031 2.87651e-06 ; scaled +S_ OE_ 1 0.0023761 2.034e-06 ; scaled +S OW 1 0.0051119072 5.868768e-06 +S_ OW 1 0.00361466 4.14985e-06 ; scaled +S OW_ 1 0.00361466 4.14985e-06 ; scaled +S_ OW_ 1 0.00255595 2.93438e-06 ; scaled +S N 1 0.0049320512 4.704416e-06 +S_ N 1 0.00348749 3.32652e-06 ; scaled +S N_ 1 0.00348749 3.32652e-06 ; scaled +S_ N_ 1 0.00246603 2.35221e-06 ; scaled +S NT 1 0.0049320512 4.704416e-06 +S_ NT 1 0.00348749 3.32652e-06 ; scaled +S NT_ 1 0.00348749 3.32652e-06 ; scaled +S_ NT_ 1 0.00246603 2.35221e-06 ; scaled +S NL 1 0.0049320512 4.704416e-06 +S_ NL 1 0.00348749 3.32652e-06 ; scaled +S NL_ 1 0.00348749 3.32652e-06 ; scaled +S_ NL_ 1 0.00246603 2.35221e-06 ; scaled +S NR 1 0.0049320512 4.704416e-06 +S_ NR 1 0.00348749 3.32652e-06 ; scaled +S NR_ 1 0.00348749 3.32652e-06 ; scaled +S_ NR_ 1 0.00246603 2.35221e-06 ; scaled +S NZ 1 0.0049320512 4.704416e-06 +S_ NZ 1 0.00348749 3.32652e-06 ; scaled +S NZ_ 1 0.00348749 3.32652e-06 ; scaled +S_ NZ_ 1 0.00246603 2.35221e-06 ; scaled +S NE 1 0.0049320512 4.704416e-06 +S_ NE 1 0.00348749 3.32652e-06 ; scaled +S NE_ 1 0.00348749 3.32652e-06 ; scaled +S_ NE_ 1 0.00246603 2.35221e-06 ; scaled +S C 1 0.0048341296 6.642592e-06 +S_ C 1 0.00341825 4.69702e-06 ; scaled +S C_ 1 0.00341825 4.69702e-06 ; scaled +S_ C_ 1 0.00241706 3.3213e-06 ; scaled +S CH0 1 0.0048341296 6.642592e-06 +S_ CH0 1 0.00341825 4.69702e-06 ; scaled +S CH0_ 1 0.00341825 4.69702e-06 ; scaled +S_ CH0_ 1 0.00241706 3.3213e-06 ; scaled +S CH1 1 0.0053916832 6.989728e-06 +S_ CH1 1 0.0038125 4.94248e-06 ; scaled +S CH1_ 1 0.0038125 4.94248e-06 ; scaled +S_ CH1_ 1 0.00269584 3.49486e-06 ; scaled +S CH2 1 0.0068675016 7.8741886e-06 +S_ CH2 1 0.00485606 5.56789e-06 ; scaled +S CH2_ 1 0.00485606 5.56789e-06 ; scaled +S_ CH2_ 1 0.00343375 3.93709e-06 ; scaled +S CH3 1 0.0082713776 8.8801077e-06 +S_ CH3 1 0.00584875 6.27918e-06 ; scaled +S CH3_ 1 0.00584875 6.27918e-06 ; scaled +S_ CH3_ 1 0.00413569 4.44005e-06 ; scaled +S CH4 1 0.011470816 2.1196992e-05 +S_ CH4 1 0.00811109 1.49885e-05 ; scaled +S CH4_ 1 0.00811109 1.49885e-05 ; scaled +S_ CH4_ 1 0.00573541 1.05985e-05 ; scaled +S CH2r 1 0.0068675016 7.8741886e-06 +S_ CH2r 1 0.00485606 5.56789e-06 ; scaled +S CH2r_ 1 0.00485606 5.56789e-06 ; scaled +S_ CH2r_ 1 0.00343375 3.93709e-06 ; scaled +S CR1 1 0.007429052 1.0435776e-05 +S_ CR1 1 0.00525313 7.37921e-06 ; scaled +S CR1_ 1 0.00525313 7.37921e-06 ; scaled +S_ CR1_ 1 0.00371453 5.21789e-06 ; scaled +S HC 1 0.000919264 4.44768e-07 +S_ HC 1 0.000650018 3.14498e-07 ; scaled +S HC_ 1 0.000650018 3.14498e-07 ; scaled +S_ HC_ 1 0.000459632 2.22384e-07 ; scaled +S H 1 0 0 +S_ H 1 0 0 ; scaled +S H_ 1 0 0 ; scaled +S_ H_ 1 0 0 ; scaled +S DUM 1 0 0 +S_ DUM 1 0 0 ; scaled +S DUM_ 1 0 0 ; scaled +S_ DUM_ 1 0 0 ; scaled +S S 1 0.0099840064 1.3075456e-05 +S_ S 1 0.00705976 9.24574e-06 ; scaled +S S_ 1 0.00705976 9.24574e-06 ; scaled +S_ S_ 1 0.004992 6.53773e-06 ; scaled +CU1+ O 1 0.000972602 6.1646149e-08 +CU1+_ O 1 0.000687733 4.35904e-08 ; scaled +CU1+ O_ 1 0.000687733 4.35904e-08 ; scaled +CU1+_ O_ 1 0.000486301 3.08231e-08 ; scaled +CU1+ OM 1 0.000972602 6.1646149e-08 +CU1+_ OM 1 0.000687733 4.35904e-08 ; scaled +CU1+ OM_ 1 0.000687733 4.35904e-08 ; scaled +CU1+_ OM_ 1 0.000486301 3.08231e-08 ; scaled +CU1+ OA 1 0.000972602 8.053875e-08 +CU1+_ OA 1 0.000687733 5.69495e-08 ; scaled +CU1+ OA_ 1 0.000687733 5.69495e-08 ; scaled +CU1+_ OA_ 1 0.000486301 4.02694e-08 ; scaled +CU1+ OE 1 0.000972602 8.053875e-08 +CU1+_ OE 1 0.000687733 5.69495e-08 ; scaled +CU1+ OE_ 1 0.000687733 5.69495e-08 ; scaled +CU1+_ OE_ 1 0.000486301 4.02694e-08 ; scaled +CU1+ OW 1 0.001046222 1.1619057e-07 +CU1+_ OW 1 0.000739791 8.21591e-08 ; scaled +CU1+ OW_ 1 0.000739791 8.21591e-08 ; scaled +CU1+_ OW_ 1 0.000523111 5.80953e-08 ; scaled +CU1+ N 1 0.001009412 9.313859e-08 +CU1+_ N 1 0.000713762 6.58589e-08 ; scaled +CU1+ N_ 1 0.000713762 6.58589e-08 ; scaled +CU1+_ N_ 1 0.000504706 4.65693e-08 ; scaled +CU1+ NT 1 0.001009412 9.313859e-08 +CU1+_ NT 1 0.000713762 6.58589e-08 ; scaled +CU1+ NT_ 1 0.000713762 6.58589e-08 ; scaled +CU1+_ NT_ 1 0.000504706 4.65693e-08 ; scaled +CU1+ NL 1 0.001009412 9.313859e-08 +CU1+_ NL 1 0.000713762 6.58589e-08 ; scaled +CU1+ NL_ 1 0.000713762 6.58589e-08 ; scaled +CU1+_ NL_ 1 0.000504706 4.65693e-08 ; scaled +CU1+ NR 1 0.001009412 9.313859e-08 +CU1+_ NR 1 0.000713762 6.58589e-08 ; scaled +CU1+ NR_ 1 0.000713762 6.58589e-08 ; scaled +CU1+_ NR_ 1 0.000504706 4.65693e-08 ; scaled +CU1+ NZ 1 0.001009412 9.313859e-08 +CU1+_ NZ 1 0.000713762 6.58589e-08 ; scaled +CU1+ NZ_ 1 0.000713762 6.58589e-08 ; scaled +CU1+_ NZ_ 1 0.000504706 4.65693e-08 ; scaled +CU1+ NE 1 0.001009412 9.313859e-08 +CU1+_ NE 1 0.000713762 6.58589e-08 ; scaled +CU1+ NE_ 1 0.000713762 6.58589e-08 ; scaled +CU1+_ NE_ 1 0.000504706 4.65693e-08 ; scaled +CU1+ C 1 0.000989371 1.3151083e-07 +CU1+_ C 1 0.000699591 9.29922e-08 ; scaled +CU1+ C_ 1 0.000699591 9.29922e-08 ; scaled +CU1+_ C_ 1 0.000494685 6.57554e-08 ; scaled +CU1+ CH0 1 0.000989371 1.3151083e-07 +CU1+_ CH0 1 0.000699591 9.29922e-08 ; scaled +CU1+ CH0_ 1 0.000699591 9.29922e-08 ; scaled +CU1+_ CH0_ 1 0.000494685 6.57554e-08 ; scaled +CU1+ CH1 1 0.001103482 1.3838347e-07 +CU1+_ CH1 1 0.00078028 9.78519e-08 ; scaled +CU1+ CH1_ 1 0.00078028 9.78519e-08 ; scaled +CU1+_ CH1_ 1 0.000551741 6.91917e-08 ; scaled +CU1+ CH2 1 0.0014055285 1.5589413e-07 +CU1+_ CH2 1 0.000993859 1.10234e-07 ; scaled +CU1+ CH2_ 1 0.000993859 1.10234e-07 ; scaled +CU1+_ CH2_ 1 0.000702764 7.79471e-08 ; scaled +CU1+ CH3 1 0.001692851 1.7580943e-07 +CU1+_ CH3 1 0.00119703 1.24316e-07 ; scaled +CU1+ CH3_ 1 0.00119703 1.24316e-07 ; scaled +CU1+_ CH3_ 1 0.000846425 8.79047e-08 ; scaled +CU1+ CH4 1 0.00234766 4.1966058e-07 +CU1+_ CH4 1 0.00166005 2.96745e-07 ; scaled +CU1+ CH4_ 1 0.00166005 2.96745e-07 ; scaled +CU1+_ CH4_ 1 0.00117383 2.0983e-07 ; scaled +CU1+ CH2r 1 0.0014055285 1.5589413e-07 +CU1+_ CH2r 1 0.000993859 1.10234e-07 ; scaled +CU1+ CH2r_ 1 0.000993859 1.10234e-07 ; scaled +CU1+_ CH2r_ 1 0.000702764 7.79471e-08 ; scaled +CU1+ CR1 1 0.0015204575 2.0660874e-07 +CU1+_ CR1 1 0.00107513 1.46094e-07 ; scaled +CU1+ CR1_ 1 0.00107513 1.46094e-07 ; scaled +CU1+_ CR1_ 1 0.000760229 1.03304e-07 ; scaled +CU1+ HC 1 0.00018814 8.80557e-09 +CU1+_ HC 1 0.000133035 6.22648e-09 ; scaled +CU1+ HC_ 1 0.000133035 6.22648e-09 ; scaled +CU1+_ HC_ 1 9.407e-05 4.40278e-09 ; scaled +CU1+ H 1 0 0 +CU1+_ H 1 0 0 ; scaled +CU1+ H_ 1 0 0 ; scaled +CU1+_ H_ 1 0 0 ; scaled +CU1+ DUM 1 0 0 +CU1+_ DUM 1 0 0 ; scaled +CU1+ DUM_ 1 0 0 ; scaled +CU1+_ DUM_ 1 0 0 ; scaled +CU1+ S 1 0.002043364 2.5886944e-07 +CU1+_ S 1 0.00144488 1.83048e-07 ; scaled +CU1+ S_ 1 0.00144488 1.83048e-07 ; scaled +CU1+_ S_ 1 0.00102168 1.29435e-07 ; scaled +CU1+ CU1+ 1 0.0004182025 5.1251281e-09 +CU1+_ CU1+ 1 0.000295714 3.62401e-09 ; scaled +CU1+ CU1+_ 1 0.000295714 3.62401e-09 ; scaled +CU1+_ CU1+_ 1 0.000209101 2.56256e-09 ; scaled +CU2+ O 1 0.000972602 6.1646149e-08 +CU2+_ O 1 0.000687733 4.35904e-08 ; scaled +CU2+ O_ 1 0.000687733 4.35904e-08 ; scaled +CU2+_ O_ 1 0.000486301 3.08231e-08 ; scaled +CU2+ OM 1 0.000972602 6.1646149e-08 +CU2+_ OM 1 0.000687733 4.35904e-08 ; scaled +CU2+ OM_ 1 0.000687733 4.35904e-08 ; scaled +CU2+_ OM_ 1 0.000486301 3.08231e-08 ; scaled +CU2+ OA 1 0.000972602 8.053875e-08 +CU2+_ OA 1 0.000687733 5.69495e-08 ; scaled +CU2+ OA_ 1 0.000687733 5.69495e-08 ; scaled +CU2+_ OA_ 1 0.000486301 4.02694e-08 ; scaled +CU2+ OE 1 0.000972602 8.053875e-08 +CU2+_ OE 1 0.000687733 5.69495e-08 ; scaled +CU2+ OE_ 1 0.000687733 5.69495e-08 ; scaled +CU2+_ OE_ 1 0.000486301 4.02694e-08 ; scaled +CU2+ OW 1 0.001046222 1.1619057e-07 +CU2+_ OW 1 0.000739791 8.21591e-08 ; scaled +CU2+ OW_ 1 0.000739791 8.21591e-08 ; scaled +CU2+_ OW_ 1 0.000523111 5.80953e-08 ; scaled +CU2+ N 1 0.001009412 9.313859e-08 +CU2+_ N 1 0.000713762 6.58589e-08 ; scaled +CU2+ N_ 1 0.000713762 6.58589e-08 ; scaled +CU2+_ N_ 1 0.000504706 4.65693e-08 ; scaled +CU2+ NT 1 0.001009412 9.313859e-08 +CU2+_ NT 1 0.000713762 6.58589e-08 ; scaled +CU2+ NT_ 1 0.000713762 6.58589e-08 ; scaled +CU2+_ NT_ 1 0.000504706 4.65693e-08 ; scaled +CU2+ NL 1 0.001009412 9.313859e-08 +CU2+_ NL 1 0.000713762 6.58589e-08 ; scaled +CU2+ NL_ 1 0.000713762 6.58589e-08 ; scaled +CU2+_ NL_ 1 0.000504706 4.65693e-08 ; scaled +CU2+ NR 1 0.001009412 9.313859e-08 +CU2+_ NR 1 0.000713762 6.58589e-08 ; scaled +CU2+ NR_ 1 0.000713762 6.58589e-08 ; scaled +CU2+_ NR_ 1 0.000504706 4.65693e-08 ; scaled +CU2+ NZ 1 0.001009412 9.313859e-08 +CU2+_ NZ 1 0.000713762 6.58589e-08 ; scaled +CU2+ NZ_ 1 0.000713762 6.58589e-08 ; scaled +CU2+_ NZ_ 1 0.000504706 4.65693e-08 ; scaled +CU2+ NE 1 0.001009412 9.313859e-08 +CU2+_ NE 1 0.000713762 6.58589e-08 ; scaled +CU2+ NE_ 1 0.000713762 6.58589e-08 ; scaled +CU2+_ NE_ 1 0.000504706 4.65693e-08 ; scaled +CU2+ C 1 0.000989371 1.3151083e-07 +CU2+_ C 1 0.000699591 9.29922e-08 ; scaled +CU2+ C_ 1 0.000699591 9.29922e-08 ; scaled +CU2+_ C_ 1 0.000494685 6.57554e-08 ; scaled +CU2+ CH0 1 0.000989371 1.3151083e-07 +CU2+_ CH0 1 0.000699591 9.29922e-08 ; scaled +CU2+ CH0_ 1 0.000699591 9.29922e-08 ; scaled +CU2+_ CH0_ 1 0.000494685 6.57554e-08 ; scaled +CU2+ CH1 1 0.001103482 1.3838347e-07 +CU2+_ CH1 1 0.00078028 9.78519e-08 ; scaled +CU2+ CH1_ 1 0.00078028 9.78519e-08 ; scaled +CU2+_ CH1_ 1 0.000551741 6.91917e-08 ; scaled +CU2+ CH2 1 0.0014055285 1.5589413e-07 +CU2+_ CH2 1 0.000993859 1.10234e-07 ; scaled +CU2+ CH2_ 1 0.000993859 1.10234e-07 ; scaled +CU2+_ CH2_ 1 0.000702764 7.79471e-08 ; scaled +CU2+ CH3 1 0.001692851 1.7580943e-07 +CU2+_ CH3 1 0.00119703 1.24316e-07 ; scaled +CU2+ CH3_ 1 0.00119703 1.24316e-07 ; scaled +CU2+_ CH3_ 1 0.000846425 8.79047e-08 ; scaled +CU2+ CH4 1 0.00234766 4.1966058e-07 +CU2+_ CH4 1 0.00166005 2.96745e-07 ; scaled +CU2+ CH4_ 1 0.00166005 2.96745e-07 ; scaled +CU2+_ CH4_ 1 0.00117383 2.0983e-07 ; scaled +CU2+ CH2r 1 0.0014055285 1.5589413e-07 +CU2+_ CH2r 1 0.000993859 1.10234e-07 ; scaled +CU2+ CH2r_ 1 0.000993859 1.10234e-07 ; scaled +CU2+_ CH2r_ 1 0.000702764 7.79471e-08 ; scaled +CU2+ CR1 1 0.0015204575 2.0660874e-07 +CU2+_ CR1 1 0.00107513 1.46094e-07 ; scaled +CU2+ CR1_ 1 0.00107513 1.46094e-07 ; scaled +CU2+_ CR1_ 1 0.000760229 1.03304e-07 ; scaled +CU2+ HC 1 0.00018814 8.80557e-09 +CU2+_ HC 1 0.000133035 6.22648e-09 ; scaled +CU2+ HC_ 1 0.000133035 6.22648e-09 ; scaled +CU2+_ HC_ 1 9.407e-05 4.40278e-09 ; scaled +CU2+ H 1 0 0 +CU2+_ H 1 0 0 ; scaled +CU2+ H_ 1 0 0 ; scaled +CU2+_ H_ 1 0 0 ; scaled +CU2+ DUM 1 0 0 +CU2+_ DUM 1 0 0 ; scaled +CU2+ DUM_ 1 0 0 ; scaled +CU2+_ DUM_ 1 0 0 ; scaled +CU2+ S 1 0.002043364 2.5886944e-07 +CU2+_ S 1 0.00144488 1.83048e-07 ; scaled +CU2+ S_ 1 0.00144488 1.83048e-07 ; scaled +CU2+_ S_ 1 0.00102168 1.29435e-07 ; scaled +CU2+ CU1+ 1 0.0004182025 5.1251281e-09 +CU2+_ CU1+ 1 0.000295714 3.62401e-09 ; scaled +CU2+ CU1+_ 1 0.000295714 3.62401e-09 ; scaled +CU2+_ CU1+_ 1 0.000209101 2.56256e-09 ; scaled +CU2+ CU2+ 1 0.0004182025 5.1251281e-09 +CU2+_ CU2+ 1 0.000295714 3.62401e-09 ; scaled +CU2+ CU2+_ 1 0.000295714 3.62401e-09 ; scaled +CU2+_ CU2+_ 1 0.000209101 2.56256e-09 ; scaled +FE O 1 0 0 +FE_ O 1 0 0 ; scaled +FE O_ 1 0 0 ; scaled +FE_ O_ 1 0 0 ; scaled +FE OM 1 0 0 +FE_ OM 1 0 0 ; scaled +FE OM_ 1 0 0 ; scaled +FE_ OM_ 1 0 0 ; scaled +FE OA 1 0 0 +FE_ OA 1 0 0 ; scaled +FE OA_ 1 0 0 ; scaled +FE_ OA_ 1 0 0 ; scaled +FE OE 1 0 0 +FE_ OE 1 0 0 ; scaled +FE OE_ 1 0 0 ; scaled +FE_ OE_ 1 0 0 ; scaled +FE OW 1 0 0 +FE_ OW 1 0 0 ; scaled +FE OW_ 1 0 0 ; scaled +FE_ OW_ 1 0 0 ; scaled +FE N 1 0 0 +FE_ N 1 0 0 ; scaled +FE N_ 1 0 0 ; scaled +FE_ N_ 1 0 0 ; scaled +FE NT 1 0 0 +FE_ NT 1 0 0 ; scaled +FE NT_ 1 0 0 ; scaled +FE_ NT_ 1 0 0 ; scaled +FE NL 1 0 0 +FE_ NL 1 0 0 ; scaled +FE NL_ 1 0 0 ; scaled +FE_ NL_ 1 0 0 ; scaled +FE NR 1 0 0 +FE_ NR 1 0 0 ; scaled +FE NR_ 1 0 0 ; scaled +FE_ NR_ 1 0 0 ; scaled +FE NZ 1 0 0 +FE_ NZ 1 0 0 ; scaled +FE NZ_ 1 0 0 ; scaled +FE_ NZ_ 1 0 0 ; scaled +FE NE 1 0 0 +FE_ NE 1 0 0 ; scaled +FE NE_ 1 0 0 ; scaled +FE_ NE_ 1 0 0 ; scaled +FE C 1 0 0 +FE_ C 1 0 0 ; scaled +FE C_ 1 0 0 ; scaled +FE_ C_ 1 0 0 ; scaled +FE CH0 1 0 0 +FE_ CH0 1 0 0 ; scaled +FE CH0_ 1 0 0 ; scaled +FE_ CH0_ 1 0 0 ; scaled +FE CH1 1 0 0 +FE_ CH1 1 0 0 ; scaled +FE CH1_ 1 0 0 ; scaled +FE_ CH1_ 1 0 0 ; scaled +FE CH2 1 0 0 +FE_ CH2 1 0 0 ; scaled +FE CH2_ 1 0 0 ; scaled +FE_ CH2_ 1 0 0 ; scaled +FE CH3 1 0 0 +FE_ CH3 1 0 0 ; scaled +FE CH3_ 1 0 0 ; scaled +FE_ CH3_ 1 0 0 ; scaled +FE CH4 1 0 0 +FE_ CH4 1 0 0 ; scaled +FE CH4_ 1 0 0 ; scaled +FE_ CH4_ 1 0 0 ; scaled +FE CH2r 1 0 0 +FE_ CH2r 1 0 0 ; scaled +FE CH2r_ 1 0 0 ; scaled +FE_ CH2r_ 1 0 0 ; scaled +FE CR1 1 0 0 +FE_ CR1 1 0 0 ; scaled +FE CR1_ 1 0 0 ; scaled +FE_ CR1_ 1 0 0 ; scaled +FE HC 1 0 0 +FE_ HC 1 0 0 ; scaled +FE HC_ 1 0 0 ; scaled +FE_ HC_ 1 0 0 ; scaled +FE H 1 0 0 +FE_ H 1 0 0 ; scaled +FE H_ 1 0 0 ; scaled +FE_ H_ 1 0 0 ; scaled +FE DUM 1 0 0 +FE_ DUM 1 0 0 ; scaled +FE DUM_ 1 0 0 ; scaled +FE_ DUM_ 1 0 0 ; scaled +FE S 1 0 0 +FE_ S 1 0 0 ; scaled +FE S_ 1 0 0 ; scaled +FE_ S_ 1 0 0 ; scaled +FE CU1+ 1 0 0 +FE_ CU1+ 1 0 0 ; scaled +FE CU1+_ 1 0 0 ; scaled +FE_ CU1+_ 1 0 0 ; scaled +FE CU2+ 1 0 0 +FE_ CU2+ 1 0 0 ; scaled +FE CU2+_ 1 0 0 ; scaled +FE_ CU2+_ 1 0 0 ; scaled +FE FE 1 0 0 +FE_ FE 1 0 0 ; scaled +FE FE_ 1 0 0 ; scaled +FE_ FE_ 1 0 0 ; scaled +ZN2+ O 1 0.000972602 8.3664476e-08 +ZN2+_ O 1 0.000687733 5.91597e-08 ; scaled +ZN2+ O_ 1 0.000687733 5.91597e-08 ; scaled +ZN2+_ O_ 1 0.000486301 4.18322e-08 ; scaled +ZN2+ OM 1 0.000972602 8.3664476e-08 +ZN2+_ OM 1 0.000687733 5.91597e-08 ; scaled +ZN2+ OM_ 1 0.000687733 5.91597e-08 ; scaled +ZN2+_ OM_ 1 0.000486301 4.18322e-08 ; scaled +ZN2+ OA 1 0.000972602 1.09305e-07 +ZN2+_ OA 1 0.000687733 7.72903e-08 ; scaled +ZN2+ OA_ 1 0.000687733 7.72903e-08 ; scaled +ZN2+_ OA_ 1 0.000486301 5.46525e-08 ; scaled +ZN2+ OE 1 0.000972602 1.09305e-07 +ZN2+_ OE 1 0.000687733 7.72903e-08 ; scaled +ZN2+ OE_ 1 0.000687733 7.72903e-08 ; scaled +ZN2+_ OE_ 1 0.000486301 5.46525e-08 ; scaled +ZN2+ OW 1 0.001046222 1.5769068e-07 +ZN2+_ OW 1 0.000739791 1.11504e-07 ; scaled +ZN2+ OW_ 1 0.000739791 1.11504e-07 ; scaled +ZN2+_ OW_ 1 0.000523111 7.88453e-08 ; scaled +ZN2+ N 1 0.001009412 1.2640516e-07 +ZN2+_ N 1 0.000713762 8.93819e-08 ; scaled +ZN2+ N_ 1 0.000713762 8.93819e-08 ; scaled +ZN2+_ N_ 1 0.000504706 6.32026e-08 ; scaled +ZN2+ NT 1 0.001009412 1.2640516e-07 +ZN2+_ NT 1 0.000713762 8.93819e-08 ; scaled +ZN2+ NT_ 1 0.000713762 8.93819e-08 ; scaled +ZN2+_ NT_ 1 0.000504706 6.32026e-08 ; scaled +ZN2+ NL 1 0.001009412 1.2640516e-07 +ZN2+_ NL 1 0.000713762 8.93819e-08 ; scaled +ZN2+ NL_ 1 0.000713762 8.93819e-08 ; scaled +ZN2+_ NL_ 1 0.000504706 6.32026e-08 ; scaled +ZN2+ NR 1 0.001009412 1.2640516e-07 +ZN2+_ NR 1 0.000713762 8.93819e-08 ; scaled +ZN2+ NR_ 1 0.000713762 8.93819e-08 ; scaled +ZN2+_ NR_ 1 0.000504706 6.32026e-08 ; scaled +ZN2+ NZ 1 0.001009412 1.2640516e-07 +ZN2+_ NZ 1 0.000713762 8.93819e-08 ; scaled +ZN2+ NZ_ 1 0.000713762 8.93819e-08 ; scaled +ZN2+_ NZ_ 1 0.000504706 6.32026e-08 ; scaled +ZN2+ NE 1 0.001009412 1.2640516e-07 +ZN2+_ NE 1 0.000713762 8.93819e-08 ; scaled +ZN2+ NE_ 1 0.000713762 8.93819e-08 ; scaled +ZN2+_ NE_ 1 0.000504706 6.32026e-08 ; scaled +ZN2+ C 1 0.000989371 1.7848292e-07 +ZN2+_ C 1 0.000699591 1.26206e-07 ; scaled +ZN2+ C_ 1 0.000699591 1.26206e-07 ; scaled +ZN2+_ C_ 1 0.000494685 8.92415e-08 ; scaled +ZN2+ CH0 1 0.000989371 1.7848292e-07 +ZN2+_ CH0 1 0.000699591 1.26206e-07 ; scaled +ZN2+ CH0_ 1 0.000699591 1.26206e-07 ; scaled +ZN2+_ CH0_ 1 0.000494685 8.92415e-08 ; scaled +ZN2+ CH1 1 0.001103482 1.8781028e-07 +ZN2+_ CH1 1 0.00078028 1.32802e-07 ; scaled +ZN2+ CH1_ 1 0.00078028 1.32802e-07 ; scaled +ZN2+_ CH1_ 1 0.000551741 9.39051e-08 ; scaled +ZN2+ CH2 1 0.0014055285 2.1157527e-07 +ZN2+_ CH2 1 0.000993859 1.49606e-07 ; scaled +ZN2+ CH2_ 1 0.000993859 1.49606e-07 ; scaled +ZN2+_ CH2_ 1 0.000702764 1.05788e-07 ; scaled +ZN2+ CH3 1 0.001692851 2.3860378e-07 +ZN2+_ CH3 1 0.00119703 1.68718e-07 ; scaled +ZN2+ CH3_ 1 0.00119703 1.68718e-07 ; scaled +ZN2+_ CH3_ 1 0.000846425 1.19302e-07 ; scaled +ZN2+ CH4 1 0.00234766 5.6955192e-07 +ZN2+_ CH4 1 0.00166005 4.02734e-07 ; scaled +ZN2+ CH4_ 1 0.00166005 4.02734e-07 ; scaled +ZN2+_ CH4_ 1 0.00117383 2.84776e-07 ; scaled +ZN2+ CH2r 1 0.0014055285 2.1157527e-07 +ZN2+_ CH2r 1 0.000993859 1.49606e-07 ; scaled +ZN2+ CH2r_ 1 0.000993859 1.49606e-07 ; scaled +ZN2+_ CH2r_ 1 0.000702764 1.05788e-07 ; scaled +ZN2+ CR1 1 0.0015204575 2.8040376e-07 +ZN2+_ CR1 1 0.00107513 1.98275e-07 ; scaled +ZN2+ CR1_ 1 0.00107513 1.98275e-07 ; scaled +ZN2+_ CR1_ 1 0.000760229 1.40202e-07 ; scaled +ZN2+ HC 1 0.00018814 1.195068e-08 +ZN2+_ HC 1 0.000133035 8.45041e-09 ; scaled +ZN2+ HC_ 1 0.000133035 8.45041e-09 ; scaled +ZN2+_ HC_ 1 9.407e-05 5.97534e-09 ; scaled +ZN2+ H 1 0 0 +ZN2+_ H 1 0 0 ; scaled +ZN2+ H_ 1 0 0 ; scaled +ZN2+_ H_ 1 0 0 ; scaled +ZN2+ DUM 1 0 0 +ZN2+_ DUM 1 0 0 ; scaled +ZN2+ DUM_ 1 0 0 ; scaled +ZN2+_ DUM_ 1 0 0 ; scaled +ZN2+ S 1 0.002043364 3.5133056e-07 +ZN2+_ S 1 0.00144488 2.48428e-07 ; scaled +ZN2+ S_ 1 0.00144488 2.48428e-07 ; scaled +ZN2+_ S_ 1 0.00102168 1.75665e-07 ; scaled +ZN2+ CU1+ 1 0.0004182025 6.9556844e-09 +ZN2+_ CU1+ 1 0.000295714 4.91841e-09 ; scaled +ZN2+ CU1+_ 1 0.000295714 4.91841e-09 ; scaled +ZN2+_ CU1+_ 1 0.000209101 3.47784e-09 ; scaled +ZN2+ CU2+ 1 0.0004182025 6.9556844e-09 +ZN2+_ CU2+ 1 0.000295714 4.91841e-09 ; scaled +ZN2+ CU2+_ 1 0.000295714 4.91841e-09 ; scaled +ZN2+_ CU2+_ 1 0.000209101 3.47784e-09 ; scaled +ZN2+ FE 1 0 0 +ZN2+_ FE 1 0 0 ; scaled +ZN2+ FE_ 1 0 0 ; scaled +ZN2+_ FE_ 1 0 0 ; scaled +ZN2+ ZN2+ 1 0.0004182025 9.4400656e-09 +ZN2+_ ZN2+ 1 0.000295714 6.67513e-09 ; scaled +ZN2+ ZN2+_ 1 0.000295714 6.67513e-09 ; scaled +ZN2+_ ZN2+_ 1 0.000209101 4.72003e-09 ; scaled +MG2+ O 1 0.0003842848 5.0271018e-08 +MG2+_ O 1 0.00027173 3.5547e-08 ; scaled +MG2+ O_ 1 0.00027173 3.5547e-08 ; scaled +MG2+_ O_ 1 0.000192142 2.51355e-08 ; scaled +MG2+ OM 1 0.0003842848 5.0271018e-08 +MG2+_ OM 1 0.00027173 3.5547e-08 ; scaled +MG2+ OM_ 1 0.00027173 3.5547e-08 ; scaled +MG2+_ OM_ 1 0.000192142 2.51355e-08 ; scaled +MG2+ OA 1 0.0003842848 6.56775e-08 +MG2+_ OA 1 0.00027173 4.6441e-08 ; scaled +MG2+ OA_ 1 0.00027173 4.6441e-08 ; scaled +MG2+_ OA_ 1 0.000192142 3.28388e-08 ; scaled +MG2+ OE 1 0.0003842848 6.56775e-08 +MG2+_ OE 1 0.00027173 4.6441e-08 ; scaled +MG2+ OE_ 1 0.00027173 4.6441e-08 ; scaled +MG2+_ OE_ 1 0.000192142 3.28388e-08 ; scaled +MG2+ OW 1 0.0004133728 9.475074e-08 +MG2+_ OW 1 0.000292299 6.69989e-08 ; scaled +MG2+ OW_ 1 0.000292299 6.69989e-08 ; scaled +MG2+_ OW_ 1 0.000206686 4.73754e-08 ; scaled +MG2+ N 1 0.0003988288 7.595238e-08 +MG2+_ N 1 0.000282015 5.37064e-08 ; scaled +MG2+ N_ 1 0.000282015 5.37064e-08 ; scaled +MG2+_ N_ 1 0.000199414 3.79762e-08 ; scaled +MG2+ NT 1 0.0003988288 7.595238e-08 +MG2+_ NT 1 0.000282015 5.37064e-08 ; scaled +MG2+ NT_ 1 0.000282015 5.37064e-08 ; scaled +MG2+_ NT_ 1 0.000199414 3.79762e-08 ; scaled +MG2+ NL 1 0.0003988288 7.595238e-08 +MG2+_ NL 1 0.000282015 5.37064e-08 ; scaled +MG2+ NL_ 1 0.000282015 5.37064e-08 ; scaled +MG2+_ NL_ 1 0.000199414 3.79762e-08 ; scaled +MG2+ NR 1 0.0003988288 7.595238e-08 +MG2+_ NR 1 0.000282015 5.37064e-08 ; scaled +MG2+ NR_ 1 0.000282015 5.37064e-08 ; scaled +MG2+_ NR_ 1 0.000199414 3.79762e-08 ; scaled +MG2+ NZ 1 0.0003988288 7.595238e-08 +MG2+_ NZ 1 0.000282015 5.37064e-08 ; scaled +MG2+ NZ_ 1 0.000282015 5.37064e-08 ; scaled +MG2+_ NZ_ 1 0.000199414 3.79762e-08 ; scaled +MG2+ NE 1 0.0003988288 7.595238e-08 +MG2+_ NE 1 0.000282015 5.37064e-08 ; scaled +MG2+ NE_ 1 0.000282015 5.37064e-08 ; scaled +MG2+_ NE_ 1 0.000199414 3.79762e-08 ; scaled +MG2+ C 1 0.0003909104 1.0724406e-07 +MG2+_ C 1 0.000276415 7.5833e-08 ; scaled +MG2+ C_ 1 0.000276415 7.5833e-08 ; scaled +MG2+_ C_ 1 0.000195455 5.3622e-08 ; scaled +MG2+ CH0 1 0.0003909104 1.0724406e-07 +MG2+_ CH0 1 0.000276415 7.5833e-08 ; scaled +MG2+ CH0_ 1 0.000276415 7.5833e-08 ; scaled +MG2+_ CH0_ 1 0.000195455 5.3622e-08 ; scaled +MG2+ CH1 1 0.0004359968 1.1284854e-07 +MG2+_ CH1 1 0.000308296 7.9796e-08 ; scaled +MG2+ CH1_ 1 0.000308296 7.9796e-08 ; scaled +MG2+_ CH1_ 1 0.000217998 5.64243e-08 ; scaled +MG2+ CH2 1 0.0005553384 1.2712808e-07 +MG2+_ CH2 1 0.000392684 8.98931e-08 ; scaled +MG2+ CH2_ 1 0.000392684 8.98931e-08 ; scaled +MG2+_ CH2_ 1 0.000277669 6.3564e-08 ; scaled +MG2+ CH3 1 0.0006688624 1.4336855e-07 +MG2+_ CH3 1 0.000472957 1.01377e-07 ; scaled +MG2+ CH3_ 1 0.000472957 1.01377e-07 ; scaled +MG2+_ CH3_ 1 0.000334431 7.16843e-08 ; scaled +MG2+ CH4 1 0.000927584 3.4222356e-07 +MG2+_ CH4 1 0.000655901 2.41989e-07 ; scaled +MG2+ CH4_ 1 0.000655901 2.41989e-07 ; scaled +MG2+_ CH4_ 1 0.000463792 1.71112e-07 ; scaled +MG2+ CH2r 1 0.0005553384 1.2712808e-07 +MG2+_ CH2r 1 0.000392684 8.98931e-08 ; scaled +MG2+ CH2r_ 1 0.000392684 8.98931e-08 ; scaled +MG2+_ CH2r_ 1 0.000277669 6.3564e-08 ; scaled +MG2+ CR1 1 0.000600748 1.6848468e-07 +MG2+_ CR1 1 0.000424793 1.19137e-07 ; scaled +MG2+ CR1_ 1 0.000424793 1.19137e-07 ; scaled +MG2+_ CR1_ 1 0.000300374 8.42423e-08 ; scaled +MG2+ HC 1 7.4336e-05 7.18074e-09 +MG2+_ HC 1 5.25635e-05 5.07755e-09 ; scaled +MG2+ HC_ 1 5.25635e-05 5.07755e-09 ; scaled +MG2+_ HC_ 1 3.7168e-05 3.59037e-09 ; scaled +MG2+ H 1 0 0 +MG2+_ H 1 0 0 ; scaled +MG2+ H_ 1 0 0 ; scaled +MG2+_ H_ 1 0 0 ; scaled +MG2+ DUM 1 0 0 +MG2+_ DUM 1 0 0 ; scaled +MG2+ DUM_ 1 0 0 ; scaled +MG2+_ DUM_ 1 0 0 ; scaled +MG2+ S 1 0.0008073536 2.1110208e-07 +MG2+_ S 1 0.000570885 1.49272e-07 ; scaled +MG2+ S_ 1 0.000570885 1.49272e-07 ; scaled +MG2+_ S_ 1 0.000403677 1.05551e-07 ; scaled +MG2+ CU1+ 1 0.000165236 4.1794242e-09 +MG2+_ CU1+ 1 0.000116839 2.9553e-09 ; scaled +MG2+ CU1+_ 1 0.000116839 2.9553e-09 ; scaled +MG2+_ CU1+_ 1 8.2618e-05 2.08971e-09 ; scaled +MG2+ CU2+ 1 0.000165236 4.1794242e-09 +MG2+_ CU2+ 1 0.000116839 2.9553e-09 ; scaled +MG2+ CU2+_ 1 0.000116839 2.9553e-09 ; scaled +MG2+_ CU2+_ 1 8.2618e-05 2.08971e-09 ; scaled +MG2+ FE 1 0 0 +MG2+_ FE 1 0 0 ; scaled +MG2+ FE_ 1 0 0 ; scaled +MG2+_ FE_ 1 0 0 ; scaled +MG2+ ZN2+ 1 0.000165236 5.6722008e-09 +MG2+_ ZN2+ 1 0.000116839 4.01085e-09 ; scaled +MG2+ ZN2+_ 1 0.000116839 4.01085e-09 ; scaled +MG2+_ ZN2+_ 1 8.2618e-05 2.8361e-09 ; scaled +MG2+ MG2+ 1 6.52864e-05 3.4082244e-09 +MG2+_ MG2+ 1 4.61645e-05 2.40998e-09 ; scaled +MG2+ MG2+_ 1 4.61645e-05 2.40998e-09 ; scaled +MG2+_ MG2+_ 1 3.26432e-05 1.70411e-09 ; scaled +CA2+ O 1 0.001507652 6.0767827e-07 +CA2+_ O 1 0.00106607 4.29693e-07 ; scaled +CA2+ O_ 1 0.00106607 4.29693e-07 ; scaled +CA2+_ O_ 1 0.000753826 3.03839e-07 ; scaled +CA2+ OM 1 0.001507652 6.0767827e-07 +CA2+_ OM 1 0.00106607 4.29693e-07 ; scaled +CA2+ OM_ 1 0.00106607 4.29693e-07 ; scaled +CA2+_ OM_ 1 0.000753826 3.03839e-07 ; scaled +CA2+ OA 1 0.001507652 7.939125e-07 +CA2+_ OA 1 0.00106607 5.61381e-07 ; scaled +CA2+ OA_ 1 0.00106607 5.61381e-07 ; scaled +CA2+_ OA_ 1 0.000753826 3.96956e-07 ; scaled +CA2+ OE 1 0.001507652 7.939125e-07 +CA2+_ OE 1 0.00106607 5.61381e-07 ; scaled +CA2+ OE_ 1 0.00106607 5.61381e-07 ; scaled +CA2+_ OE_ 1 0.000753826 3.96956e-07 ; scaled +CA2+ OW 1 0.001621772 1.1453511e-06 +CA2+_ OW 1 0.00114677 8.09886e-07 ; scaled +CA2+ OW_ 1 0.00114677 8.09886e-07 ; scaled +CA2+_ OW_ 1 0.000810886 5.72676e-07 ; scaled +CA2+ N 1 0.001564712 9.181157e-07 +CA2+_ N 1 0.00110642 6.49206e-07 ; scaled +CA2+ N_ 1 0.00110642 6.49206e-07 ; scaled +CA2+_ N_ 1 0.000782356 4.59058e-07 ; scaled +CA2+ NT 1 0.001564712 9.181157e-07 +CA2+_ NT 1 0.00110642 6.49206e-07 ; scaled +CA2+ NT_ 1 0.00110642 6.49206e-07 ; scaled +CA2+_ NT_ 1 0.000782356 4.59058e-07 ; scaled +CA2+ NL 1 0.001564712 9.181157e-07 +CA2+_ NL 1 0.00110642 6.49206e-07 ; scaled +CA2+ NL_ 1 0.00110642 6.49206e-07 ; scaled +CA2+_ NL_ 1 0.000782356 4.59058e-07 ; scaled +CA2+ NR 1 0.001564712 9.181157e-07 +CA2+_ NR 1 0.00110642 6.49206e-07 ; scaled +CA2+ NR_ 1 0.00110642 6.49206e-07 ; scaled +CA2+_ NR_ 1 0.000782356 4.59058e-07 ; scaled +CA2+ NZ 1 0.001564712 9.181157e-07 +CA2+_ NZ 1 0.00110642 6.49206e-07 ; scaled +CA2+ NZ_ 1 0.00110642 6.49206e-07 ; scaled +CA2+_ NZ_ 1 0.000782356 4.59058e-07 ; scaled +CA2+ NE 1 0.001564712 9.181157e-07 +CA2+_ NE 1 0.00110642 6.49206e-07 ; scaled +CA2+ NE_ 1 0.00110642 6.49206e-07 ; scaled +CA2+_ NE_ 1 0.000782356 4.59058e-07 ; scaled +CA2+ C 1 0.001533646 1.2963709e-06 +CA2+_ C 1 0.00108445 9.16673e-07 ; scaled +CA2+ C_ 1 0.00108445 9.16673e-07 ; scaled +CA2+_ C_ 1 0.000766823 6.48185e-07 ; scaled +CA2+ CH0 1 0.001533646 1.2963709e-06 +CA2+_ CH0 1 0.00108445 9.16673e-07 ; scaled +CA2+ CH0_ 1 0.00108445 9.16673e-07 ; scaled +CA2+_ CH0_ 1 0.000766823 6.48185e-07 ; scaled +CA2+ CH1 1 0.001710532 1.3641181e-06 +CA2+_ CH1 1 0.00120953 9.64577e-07 ; scaled +CA2+ CH1_ 1 0.00120953 9.64577e-07 ; scaled +CA2+_ CH1_ 1 0.000855266 6.82059e-07 ; scaled +CA2+ CH2 1 0.002178741 1.5367298e-06 +CA2+_ CH2 1 0.0015406 1.08663e-06 ; scaled +CA2+ CH2_ 1 0.0015406 1.08663e-06 ; scaled +CA2+_ CH2_ 1 0.00108937 7.68365e-07 ; scaled +CA2+ CH3 1 0.002624126 1.7330454e-06 +CA2+_ CH3 1 0.00185554 1.22545e-06 ; scaled +CA2+ CH3_ 1 0.00185554 1.22545e-06 ; scaled +CA2+_ CH3_ 1 0.00131206 8.66523e-07 ; scaled +CA2+ CH4 1 0.00363916 4.1368134e-06 +CA2+_ CH4 1 0.00257327 2.92517e-06 ; scaled +CA2+ CH4_ 1 0.00257327 2.92517e-06 ; scaled +CA2+_ CH4_ 1 0.00181958 2.06841e-06 ; scaled +CA2+ CH2r 1 0.002178741 1.5367298e-06 +CA2+_ CH2r 1 0.0015406 1.08663e-06 ; scaled +CA2+ CH2r_ 1 0.0015406 1.08663e-06 ; scaled +CA2+_ CH2r_ 1 0.00108937 7.68365e-07 ; scaled +CA2+ CR1 1 0.002356895 2.0366502e-06 +CA2+_ CR1 1 0.00166658 1.44013e-06 ; scaled +CA2+ CR1_ 1 0.00166658 1.44013e-06 ; scaled +CA2+_ CR1_ 1 0.00117845 1.01833e-06 ; scaled +CA2+ HC 1 0.00029164 8.68011e-08 +CA2+_ HC 1 0.000206221 6.13776e-08 ; scaled +CA2+ HC_ 1 0.000206221 6.13776e-08 ; scaled +CA2+_ HC_ 1 0.00014582 4.34006e-08 ; scaled +CA2+ H 1 0 0 +CA2+_ H 1 0 0 ; scaled +CA2+ H_ 1 0 0 ; scaled +CA2+_ H_ 1 0 0 ; scaled +CA2+ DUM 1 0 0 +CA2+_ DUM 1 0 0 ; scaled +CA2+ DUM_ 1 0 0 ; scaled +CA2+_ DUM_ 1 0 0 ; scaled +CA2+ S 1 0.003167464 2.5518112e-06 +CA2+_ S 1 0.00223974 1.8044e-06 ; scaled +CA2+ S_ 1 0.00223974 1.8044e-06 ; scaled +CA2+_ S_ 1 0.00158373 1.27591e-06 ; scaled +CA2+ CU1+ 1 0.000648265 5.0521063e-08 +CA2+_ CU1+ 1 0.000458393 3.57238e-08 ; scaled +CA2+ CU1+_ 1 0.000458393 3.57238e-08 ; scaled +CA2+_ CU1+_ 1 0.000324132 2.52605e-08 ; scaled +CA2+ CU2+ 1 0.000648265 5.0521063e-08 +CA2+_ CU2+ 1 0.000458393 3.57238e-08 ; scaled +CA2+ CU2+_ 1 0.000458393 3.57238e-08 ; scaled +CA2+_ CU2+_ 1 0.000324132 2.52605e-08 ; scaled +CA2+ FE 1 0 0 +CA2+_ FE 1 0 0 ; scaled +CA2+ FE_ 1 0 0 ; scaled +CA2+_ FE_ 1 0 0 ; scaled +CA2+ ZN2+ 1 0.000648265 6.8565812e-08 +CA2+_ ZN2+ 1 0.000458393 4.84834e-08 ; scaled +CA2+ ZN2+_ 1 0.000458393 4.84834e-08 ; scaled +CA2+_ ZN2+_ 1 0.000324132 3.42829e-08 ; scaled +CA2+ MG2+ 1 0.000256136 4.1198766e-08 +CA2+_ MG2+ 1 0.000181116 2.91319e-08 ; scaled +CA2+ MG2+_ 1 0.000181116 2.91319e-08 ; scaled +CA2+_ MG2+_ 1 0.000128068 2.05994e-08 ; scaled +CA2+ CA2+ 1 0.00100489 4.9801249e-07 +CA2+_ CA2+ 1 0.000710565 3.52148e-07 ; scaled +CA2+ CA2+_ 1 0.000710565 3.52148e-07 ; scaled +CA2+_ CA2+_ 1 0.000502445 2.49006e-07 ; scaled +P O 1 0.005773784 4.0566421e-06 +P_ O 1 0.00408268 2.86848e-06 ; scaled +P O_ 1 0.00408268 2.86848e-06 ; scaled +P_ O_ 1 0.00288689 2.02832e-06 ; scaled +P OM 1 0.005773784 4.0566421e-06 +P_ OM 1 0.00408268 2.86848e-06 ; scaled +P OM_ 1 0.00408268 2.86848e-06 ; scaled +P_ OM_ 1 0.00288689 2.02832e-06 ; scaled +P OA 1 0.005773784 5.299875e-06 +P_ OA 1 0.00408268 3.74758e-06 ; scaled +P OA_ 1 0.00408268 3.74758e-06 ; scaled +P_ OA_ 1 0.00288689 2.64994e-06 ; scaled +P OE 1 0.005773784 5.299875e-06 +P_ OE 1 0.00408268 3.74758e-06 ; scaled +P OE_ 1 0.00408268 3.74758e-06 ; scaled +P_ OE_ 1 0.00288689 2.64994e-06 ; scaled +P OW 1 0.006210824 7.645953e-06 +P_ OW 1 0.00439172 5.40651e-06 ; scaled +P OW_ 1 0.00439172 5.40651e-06 ; scaled +P_ OW_ 1 0.00310541 3.82298e-06 ; scaled +P N 1 0.005992304 6.129011e-06 +P_ N 1 0.0042372 4.33387e-06 ; scaled +P N_ 1 0.0042372 4.33387e-06 ; scaled +P_ N_ 1 0.00299615 3.06451e-06 ; scaled +P NT 1 0.005992304 6.129011e-06 +P_ NT 1 0.0042372 4.33387e-06 ; scaled +P NT_ 1 0.0042372 4.33387e-06 ; scaled +P_ NT_ 1 0.00299615 3.06451e-06 ; scaled +P NL 1 0.005992304 6.129011e-06 +P_ NL 1 0.0042372 4.33387e-06 ; scaled +P NL_ 1 0.0042372 4.33387e-06 ; scaled +P_ NL_ 1 0.00299615 3.06451e-06 ; scaled +P NR 1 0.005992304 6.129011e-06 +P_ NR 1 0.0042372 4.33387e-06 ; scaled +P NR_ 1 0.0042372 4.33387e-06 ; scaled +P_ NR_ 1 0.00299615 3.06451e-06 ; scaled +P NZ 1 0.005992304 6.129011e-06 +P_ NZ 1 0.0042372 4.33387e-06 ; scaled +P NZ_ 1 0.0042372 4.33387e-06 ; scaled +P_ NZ_ 1 0.00299615 3.06451e-06 ; scaled +P NE 1 0.005992304 6.129011e-06 +P_ NE 1 0.0042372 4.33387e-06 ; scaled +P NE_ 1 0.0042372 4.33387e-06 ; scaled +P_ NE_ 1 0.00299615 3.06451e-06 ; scaled +P C 1 0.005873332 8.654107e-06 +P_ C 1 0.00415307 6.11938e-06 ; scaled +P C_ 1 0.00415307 6.11938e-06 ; scaled +P_ C_ 1 0.00293667 4.32705e-06 ; scaled +P CH0 1 0.005873332 8.654107e-06 +P_ CH0 1 0.00415307 6.11938e-06 ; scaled +P CH0_ 1 0.00415307 6.11938e-06 ; scaled +P_ CH0_ 1 0.00293667 4.32705e-06 ; scaled +P CH1 1 0.006550744 9.106363e-06 +P_ CH1 1 0.00463208 6.43917e-06 ; scaled +P CH1_ 1 0.00463208 6.43917e-06 ; scaled +P_ CH1_ 1 0.00327537 4.55318e-06 ; scaled +P CH2 1 0.008343822 1.0258657e-05 +P_ CH2 1 0.00589997 7.25397e-06 ; scaled +P CH2_ 1 0.00589997 7.25397e-06 ; scaled +P_ CH2_ 1 0.00417191 5.12933e-06 ; scaled +P CH3 1 0.010049492 1.1569189e-05 +P_ CH3 1 0.00710606 8.18065e-06 ; scaled +P CH3_ 1 0.00710606 8.18065e-06 ; scaled +P_ CH3_ 1 0.00502475 5.78459e-06 ; scaled +P CH4 1 0.01393672 2.7615882e-05 +P_ CH4 1 0.00985475 1.95274e-05 ; scaled +P CH4_ 1 0.00985475 1.95274e-05 ; scaled +P_ CH4_ 1 0.00696836 1.38079e-05 ; scaled +P CH2r 1 0.008343822 1.0258657e-05 +P_ CH2r 1 0.00589997 7.25397e-06 ; scaled +P CH2r_ 1 0.00589997 7.25397e-06 ; scaled +P_ CH2r_ 1 0.00417191 5.12933e-06 ; scaled +P CR1 1 0.00902609 1.3595946e-05 +P_ CR1 1 0.00638241 9.61379e-06 ; scaled +P CR1_ 1 0.00638241 9.61379e-06 ; scaled +P_ CR1_ 1 0.00451305 6.79797e-06 ; scaled +P HC 1 0.00111688 5.79453e-07 +P_ HC 1 0.000789753 4.09735e-07 ; scaled +P HC_ 1 0.000789753 4.09735e-07 ; scaled +P_ HC_ 1 0.00055844 2.89726e-07 ; scaled +P H 1 0 0 +P_ H 1 0 0 ; scaled +P H_ 1 0 0 ; scaled +P_ H_ 1 0 0 ; scaled +P DUM 1 0 0 +P_ DUM 1 0 0 ; scaled +P DUM_ 1 0 0 ; scaled +P_ DUM_ 1 0 0 ; scaled +P S 1 0.012130288 1.7034976e-05 +P_ S 1 0.00857741 1.20455e-05 ; scaled +P S_ 1 0.00857741 1.20455e-05 ; scaled +P_ S_ 1 0.00606514 8.51749e-06 ; scaled +P CU1+ 1 0.00248263 3.3726049e-07 +P_ CU1+ 1 0.00175548 2.38479e-07 ; scaled +P CU1+_ 1 0.00175548 2.38479e-07 ; scaled +P_ CU1+_ 1 0.00124131 1.6863e-07 ; scaled +P CU2+ 1 0.00248263 3.3726049e-07 +P_ CU2+ 1 0.00175548 2.38479e-07 ; scaled +P CU2+_ 1 0.00175548 2.38479e-07 ; scaled +P_ CU2+_ 1 0.00124131 1.6863e-07 ; scaled +P FE 1 0 0 +P_ FE 1 0 0 ; scaled +P FE_ 1 0 0 ; scaled +P_ FE_ 1 0 0 ; scaled +P ZN2+ 1 0.00248263 4.5772076e-07 +P_ ZN2+ 1 0.00175548 3.23657e-07 ; scaled +P ZN2+_ 1 0.00175548 3.23657e-07 ; scaled +P_ ZN2+_ 1 0.00124131 2.2886e-07 ; scaled +P MG2+ 1 0.000980912 2.7502818e-07 +P_ MG2+ 1 0.00069361 1.94474e-07 ; scaled +P MG2+_ 1 0.00069361 1.94474e-07 ; scaled +P_ MG2+_ 1 0.000490456 1.37514e-07 ; scaled +P CA2+ 1 0.00384838 3.3245527e-06 +P_ CA2+ 1 0.00272122 2.35081e-06 ; scaled +P CA2+_ 1 0.00272122 2.35081e-06 ; scaled +P_ CA2+_ 1 0.00192419 1.66228e-06 ; scaled +P P 1 0.01473796 2.2193521e-05 +P_ P 1 0.0104213 1.56932e-05 ; scaled +P P_ 1 0.0104213 1.56932e-05 ; scaled +P_ P_ 1 0.00736898 1.10968e-05 ; scaled +AR O 1 0.003764374 2.7021318e-06 +AR_ O 1 0.00266181 1.9107e-06 ; scaled +AR O_ 1 0.00266181 1.9107e-06 ; scaled +AR_ O_ 1 0.00188219 1.35107e-06 ; scaled +AR OM 1 0.003764374 2.7021318e-06 +AR_ OM 1 0.00266181 1.9107e-06 ; scaled +AR OM_ 1 0.00266181 1.9107e-06 ; scaled +AR_ OM_ 1 0.00188219 1.35107e-06 ; scaled +AR OA 1 0.003764374 3.53025e-06 +AR_ OA 1 0.00266181 2.49626e-06 ; scaled +AR OA_ 1 0.00266181 2.49626e-06 ; scaled +AR_ OA_ 1 0.00188219 1.76513e-06 ; scaled +AR OE 1 0.003764374 3.53025e-06 +AR_ OE 1 0.00266181 2.49626e-06 ; scaled +AR OE_ 1 0.00266181 2.49626e-06 ; scaled +AR_ OE_ 1 0.00188219 1.76513e-06 ; scaled +AR OW 1 0.004049314 5.092974e-06 +AR_ OW 1 0.0028633 3.60128e-06 ; scaled +AR OW_ 1 0.0028633 3.60128e-06 ; scaled +AR_ OW_ 1 0.00202466 2.54649e-06 ; scaled +AR N 1 0.003906844 4.082538e-06 +AR_ N 1 0.00276256 2.88679e-06 ; scaled +AR N_ 1 0.00276256 2.88679e-06 ; scaled +AR_ N_ 1 0.00195342 2.04127e-06 ; scaled +AR NT 1 0.003906844 4.082538e-06 +AR_ NT 1 0.00276256 2.88679e-06 ; scaled +AR NT_ 1 0.00276256 2.88679e-06 ; scaled +AR_ NT_ 1 0.00195342 2.04127e-06 ; scaled +AR NL 1 0.003906844 4.082538e-06 +AR_ NL 1 0.00276256 2.88679e-06 ; scaled +AR NL_ 1 0.00276256 2.88679e-06 ; scaled +AR_ NL_ 1 0.00195342 2.04127e-06 ; scaled +AR NR 1 0.003906844 4.082538e-06 +AR_ NR 1 0.00276256 2.88679e-06 ; scaled +AR NR_ 1 0.00276256 2.88679e-06 ; scaled +AR_ NR_ 1 0.00195342 2.04127e-06 ; scaled +AR NZ 1 0.003906844 4.082538e-06 +AR_ NZ 1 0.00276256 2.88679e-06 ; scaled +AR NZ_ 1 0.00276256 2.88679e-06 ; scaled +AR_ NZ_ 1 0.00195342 2.04127e-06 ; scaled +AR NE 1 0.003906844 4.082538e-06 +AR_ NE 1 0.00276256 2.88679e-06 ; scaled +AR NE_ 1 0.00276256 2.88679e-06 ; scaled +AR_ NE_ 1 0.00195342 2.04127e-06 ; scaled +AR C 1 0.003829277 5.764506e-06 +AR_ C 1 0.00270771 4.07612e-06 ; scaled +AR C_ 1 0.00270771 4.07612e-06 ; scaled +AR_ C_ 1 0.00191464 2.88225e-06 ; scaled +AR CH0 1 0.003829277 5.764506e-06 +AR_ CH0 1 0.00270771 4.07612e-06 ; scaled +AR CH0_ 1 0.00270771 4.07612e-06 ; scaled +AR_ CH0_ 1 0.00191464 2.88225e-06 ; scaled +AR CH1 1 0.004270934 6.065754e-06 +AR_ CH1 1 0.00302001 4.28914e-06 ; scaled +AR CH1_ 1 0.00302001 4.28914e-06 ; scaled +AR_ CH1_ 1 0.00213547 3.03288e-06 ; scaled +AR CH2 1 0.0054399795 6.8332975e-06 +AR_ CH2 1 0.00384665 4.83187e-06 ; scaled +AR CH2_ 1 0.00384665 4.83187e-06 ; scaled +AR_ CH2_ 1 0.00271999 3.41665e-06 ; scaled +AR CH3 1 0.006552037 7.7062439e-06 +AR_ CH3 1 0.00463299 5.44914e-06 ; scaled +AR CH3_ 1 0.00463299 5.44914e-06 ; scaled +AR_ CH3_ 1 0.00327602 3.85312e-06 ; scaled +AR CH4 1 0.00908642 1.8394956e-05 +AR_ CH4 1 0.00642507 1.30072e-05 ; scaled +AR CH4_ 1 0.00642507 1.30072e-05 ; scaled +AR_ CH4_ 1 0.00454321 9.19748e-06 ; scaled +AR CH2r 1 0.0054399795 6.8332975e-06 +AR_ CH2r 1 0.00384665 4.83187e-06 ; scaled +AR CH2r_ 1 0.00384665 4.83187e-06 ; scaled +AR_ CH2r_ 1 0.00271999 3.41665e-06 ; scaled +AR CR1 1 0.0058848025 9.056268e-06 +AR_ CR1 1 0.00416118 6.40375e-06 ; scaled +AR CR1_ 1 0.00416118 6.40375e-06 ; scaled +AR_ CR1_ 1 0.0029424 4.52813e-06 ; scaled +AR HC 1 0.00072818 3.85974e-07 +AR_ HC 1 0.000514901 2.72925e-07 ; scaled +AR HC_ 1 0.000514901 2.72925e-07 ; scaled +AR_ HC_ 1 0.00036409 1.92987e-07 ; scaled +AR H 1 0 0 +AR_ H 1 0 0 ; scaled +AR H_ 1 0 0 ; scaled +AR_ H_ 1 0 0 ; scaled +AR DUM 1 0 0 +AR_ DUM 1 0 0 ; scaled +AR DUM_ 1 0 0 ; scaled +AR_ DUM_ 1 0 0 ; scaled +AR S 1 0.007908668 1.1347008e-05 +AR_ S 1 0.00559227 8.02355e-06 ; scaled +AR S_ 1 0.00559227 8.02355e-06 ; scaled +AR_ S_ 1 0.00395433 5.6735e-06 ; scaled +AR CU1+ 1 0.0016186175 2.2464942e-07 +AR_ CU1+ 1 0.00114454 1.58851e-07 ; scaled +AR CU1+_ 1 0.00114454 1.58851e-07 ; scaled +AR_ CU1+_ 1 0.000809309 1.12325e-07 ; scaled +AR CU2+ 1 0.0016186175 2.2464942e-07 +AR_ CU2+ 1 0.00114454 1.58851e-07 ; scaled +AR CU2+_ 1 0.00114454 1.58851e-07 ; scaled +AR_ CU2+_ 1 0.000809309 1.12325e-07 ; scaled +AR FE 1 0 0 +AR_ FE 1 0 0 ; scaled +AR FE_ 1 0 0 ; scaled +AR_ FE_ 1 0 0 ; scaled +AR ZN2+ 1 0.0016186175 3.0488808e-07 +AR_ ZN2+ 1 0.00114454 2.15588e-07 ; scaled +AR ZN2+_ 1 0.00114454 2.15588e-07 ; scaled +AR_ ZN2+_ 1 0.000809309 1.52444e-07 ; scaled +AR MG2+ 1 0.000639532 1.8319644e-07 +AR_ MG2+ 1 0.000452217 1.29539e-07 ; scaled +AR MG2+_ 1 0.000452217 1.29539e-07 ; scaled +AR_ MG2+_ 1 0.000319766 9.15982e-08 ; scaled +AR CA2+ 1 0.002509055 2.2144866e-06 +AR_ CA2+ 1 0.00177417 1.56588e-06 ; scaled +AR CA2+_ 1 0.00177417 1.56588e-06 ; scaled +AR_ CA2+_ 1 0.00125453 1.10724e-06 ; scaled +AR P 1 0.00960881 1.4783118e-05 +AR_ P 1 0.00679445 1.04532e-05 ; scaled +AR P_ 1 0.00679445 1.04532e-05 ; scaled +AR_ P_ 1 0.00480441 7.39156e-06 ; scaled +AR AR 1 0.0062647225 9.847044e-06 +AR_ AR 1 0.00442983 6.96291e-06 ; scaled +AR AR_ 1 0.00442983 6.96291e-06 ; scaled +AR_ AR_ 1 0.00313236 4.92352e-06 ; scaled +F O 1 0.0016322592 7.5105142e-07 +F_ O 1 0.00115418 5.31074e-07 ; scaled +F O_ 1 0.00115418 5.31074e-07 ; scaled +F_ O_ 1 0.00081613 3.75526e-07 ; scaled +F OM 1 0.0016322592 7.5105142e-07 +F_ OM 1 0.00115418 5.31074e-07 ; scaled +F OM_ 1 0.00115418 5.31074e-07 ; scaled +F_ OM_ 1 0.00081613 3.75526e-07 ; scaled +F OA 1 0.0016322592 9.81225e-07 +F_ OA 1 0.00115418 6.93831e-07 ; scaled +F OA_ 1 0.00115418 6.93831e-07 ; scaled +F_ OA_ 1 0.00081613 4.90613e-07 ; scaled +F OE 1 0.0016322592 9.81225e-07 +F_ OE 1 0.00115418 6.93831e-07 ; scaled +F OE_ 1 0.00115418 6.93831e-07 ; scaled +F_ OE_ 1 0.00081613 4.90613e-07 ; scaled +F OW 1 0.0017558112 1.4155806e-06 +F_ OW 1 0.00124155 1.00097e-06 ; scaled +F OW_ 1 0.00124155 1.00097e-06 ; scaled +F_ OW_ 1 0.000877906 7.0779e-07 ; scaled +F N 1 0.0016940352 1.1347322e-06 +F_ N 1 0.00119786 8.02377e-07 ; scaled +F N_ 1 0.00119786 8.02377e-07 ; scaled +F_ N_ 1 0.000847018 5.67366e-07 ; scaled +F NT 1 0.0016940352 1.1347322e-06 +F_ NT 1 0.00119786 8.02377e-07 ; scaled +F NT_ 1 0.00119786 8.02377e-07 ; scaled +F_ NT_ 1 0.000847018 5.67366e-07 ; scaled +F NL 1 0.0016940352 1.1347322e-06 +F_ NL 1 0.00119786 8.02377e-07 ; scaled +F NL_ 1 0.00119786 8.02377e-07 ; scaled +F_ NL_ 1 0.000847018 5.67366e-07 ; scaled +F NR 1 0.0016940352 1.1347322e-06 +F_ NR 1 0.00119786 8.02377e-07 ; scaled +F NR_ 1 0.00119786 8.02377e-07 ; scaled +F_ NR_ 1 0.000847018 5.67366e-07 ; scaled +F NZ 1 0.0016940352 1.1347322e-06 +F_ NZ 1 0.00119786 8.02377e-07 ; scaled +F NZ_ 1 0.00119786 8.02377e-07 ; scaled +F_ NZ_ 1 0.000847018 5.67366e-07 ; scaled +F NE 1 0.0016940352 1.1347322e-06 +F_ NE 1 0.00119786 8.02377e-07 ; scaled +F NE_ 1 0.00119786 8.02377e-07 ; scaled +F_ NE_ 1 0.000847018 5.67366e-07 ; scaled +F C 1 0.0016604016 1.6022314e-06 +F_ C 1 0.00117408 1.13295e-06 ; scaled +F C_ 1 0.00117408 1.13295e-06 ; scaled +F_ C_ 1 0.000830201 8.01116e-07 ; scaled +F CH0 1 0.0016604016 1.6022314e-06 +F_ CH0 1 0.00117408 1.13295e-06 ; scaled +F CH0_ 1 0.00117408 1.13295e-06 ; scaled +F_ CH0_ 1 0.000830201 8.01116e-07 ; scaled +F CH1 1 0.0018519072 1.6859626e-06 +F_ CH1 1 0.0013095 1.19216e-06 ; scaled +F CH1_ 1 0.0013095 1.19216e-06 ; scaled +F_ CH1_ 1 0.000925954 8.42981e-07 ; scaled +F CH2 1 0.0023588136 1.8992996e-06 +F_ CH2 1 0.00166793 1.34301e-06 ; scaled +F CH2_ 1 0.00166793 1.34301e-06 ; scaled +F_ CH2_ 1 0.00117941 9.4965e-07 ; scaled +F CH3 1 0.0028410096 2.1419331e-06 +F_ CH3 1 0.0020089 1.51458e-06 ; scaled +F CH3_ 1 0.0020089 1.51458e-06 ; scaled +F_ CH3_ 1 0.0014205 1.07097e-06 ; scaled +F CH4 1 0.003939936 5.1128364e-06 +F_ CH4 1 0.00278596 3.61532e-06 ; scaled +F CH4_ 1 0.00278596 3.61532e-06 ; scaled +F_ CH4_ 1 0.00196997 2.55642e-06 ; scaled +F CH2r 1 0.0023588136 1.8992996e-06 +F_ CH2r 1 0.00166793 1.34301e-06 ; scaled +F CH2r_ 1 0.00166793 1.34301e-06 ; scaled +F_ CH2r_ 1 0.00117941 9.4965e-07 ; scaled +F CR1 1 0.002551692 2.5171692e-06 +F_ CR1 1 0.00180432 1.77991e-06 ; scaled +F CR1_ 1 0.00180432 1.77991e-06 ; scaled +F_ CR1_ 1 0.00127585 1.25858e-06 ; scaled +F HC 1 0.000315744 1.072806e-07 +F_ HC 1 0.000223265 7.58588e-08 ; scaled +F HC_ 1 0.000223265 7.58588e-08 ; scaled +F_ HC_ 1 0.000157872 5.36403e-08 ; scaled +F H 1 0 0 +F_ H 1 0 0 ; scaled +F H_ 1 0 0 ; scaled +F_ H_ 1 0 0 ; scaled +F DUM 1 0 0 +F_ DUM 1 0 0 ; scaled +F DUM_ 1 0 0 ; scaled +F_ DUM_ 1 0 0 ; scaled +F S 1 0.0034292544 3.1538752e-06 +F_ S 1 0.00242485 2.23013e-06 ; scaled +F S_ 1 0.00242485 2.23013e-06 ; scaled +F_ S_ 1 0.00171463 1.57694e-06 ; scaled +F CU1+ 1 0.000701844 6.2440798e-08 +F_ CU1+ 1 0.000496279 4.41523e-08 ; scaled +F CU1+_ 1 0.000496279 4.41523e-08 ; scaled +F_ CU1+_ 1 0.000350922 3.12204e-08 ; scaled +F CU2+ 1 0.000701844 6.2440798e-08 +F_ CU2+ 1 0.000496279 4.41523e-08 ; scaled +F CU2+_ 1 0.000496279 4.41523e-08 ; scaled +F_ CU2+_ 1 0.000350922 3.12204e-08 ; scaled +F FE 1 0 0 +F_ FE 1 0 0 ; scaled +F FE_ 1 0 0 ; scaled +F_ FE_ 1 0 0 ; scaled +F ZN2+ 1 0.000701844 8.4742952e-08 +F_ ZN2+ 1 0.000496279 5.99223e-08 ; scaled +F ZN2+_ 1 0.000496279 5.99223e-08 ; scaled +F_ ZN2+_ 1 0.000350922 4.23715e-08 ; scaled +F MG2+ 1 0.0002773056 5.0919036e-08 +F_ MG2+ 1 0.000196085 3.60052e-08 ; scaled +F MG2+_ 1 0.000196085 3.60052e-08 ; scaled +F_ MG2+_ 1 0.000138653 2.54595e-08 ; scaled +F CA2+ 1 0.001087944 6.1551154e-07 +F_ CA2+ 1 0.000769293 4.35232e-07 ; scaled +F CA2+_ 1 0.000769293 4.35232e-07 ; scaled +F_ CA2+_ 1 0.000543972 3.07756e-07 ; scaled +F P 1 0.004166448 4.1089342e-06 +F_ P 1 0.00294612 2.90546e-06 ; scaled +F P_ 1 0.00294612 2.90546e-06 ; scaled +F_ P_ 1 0.00208322 2.05447e-06 ; scaled +F AR 1 0.002716428 2.7369636e-06 +F_ AR 1 0.0019208 1.93533e-06 ; scaled +F AR_ 1 0.0019208 1.93533e-06 ; scaled +F_ AR_ 1 0.00135821 1.36848e-06 ; scaled +F F 1 0.0011778624 7.6073284e-07 +F_ F 1 0.000832874 5.37919e-07 ; scaled +F F_ 1 0.000832874 5.37919e-07 ; scaled +F_ F_ 1 0.000588931 3.80366e-07 ; scaled +CL O 1 0.0044525672 3.3677621e-06 +CL_ O 1 0.00314844 2.38137e-06 ; scaled +CL O_ 1 0.00314844 2.38137e-06 ; scaled +CL_ O_ 1 0.00222628 1.68388e-06 ; scaled +CL OM 1 0.0044525672 3.3677621e-06 +CL_ OM 1 0.00314844 2.38137e-06 ; scaled +CL OM_ 1 0.00314844 2.38137e-06 ; scaled +CL_ OM_ 1 0.00222628 1.68388e-06 ; scaled +CL OA 1 0.0044525672 4.399875e-06 +CL_ OA 1 0.00314844 3.11118e-06 ; scaled +CL OA_ 1 0.00314844 3.11118e-06 ; scaled +CL_ OA_ 1 0.00222628 2.19994e-06 ; scaled +CL OE 1 0.0044525672 4.399875e-06 +CL_ OE 1 0.00314844 3.11118e-06 ; scaled +CL OE_ 1 0.00314844 3.11118e-06 ; scaled +CL_ OE_ 1 0.00222628 2.19994e-06 ; scaled +CL OW 1 0.0047895992 6.347553e-06 +CL_ OW 1 0.00338676 4.4884e-06 ; scaled +CL OW_ 1 0.00338676 4.4884e-06 ; scaled +CL_ OW_ 1 0.0023948 3.17378e-06 ; scaled +CL N 1 0.0046210832 5.088211e-06 +CL_ N 1 0.0032676 3.59791e-06 ; scaled +CL N_ 1 0.0032676 3.59791e-06 ; scaled +CL_ N_ 1 0.00231054 2.54411e-06 ; scaled +CL NT 1 0.0046210832 5.088211e-06 +CL_ NT 1 0.0032676 3.59791e-06 ; scaled +CL NT_ 1 0.0032676 3.59791e-06 ; scaled +CL_ NT_ 1 0.00231054 2.54411e-06 ; scaled +CL NL 1 0.0046210832 5.088211e-06 +CL_ NL 1 0.0032676 3.59791e-06 ; scaled +CL NL_ 1 0.0032676 3.59791e-06 ; scaled +CL_ NL_ 1 0.00231054 2.54411e-06 ; scaled +CL NR 1 0.0046210832 5.088211e-06 +CL_ NR 1 0.0032676 3.59791e-06 ; scaled +CL NR_ 1 0.0032676 3.59791e-06 ; scaled +CL_ NR_ 1 0.00231054 2.54411e-06 ; scaled +CL NZ 1 0.0046210832 5.088211e-06 +CL_ NZ 1 0.0032676 3.59791e-06 ; scaled +CL NZ_ 1 0.0032676 3.59791e-06 ; scaled +CL_ NZ_ 1 0.00231054 2.54411e-06 ; scaled +CL NE 1 0.0046210832 5.088211e-06 +CL_ NE 1 0.0032676 3.59791e-06 ; scaled +CL NE_ 1 0.0032676 3.59791e-06 ; scaled +CL_ NE_ 1 0.00231054 2.54411e-06 ; scaled +CL C 1 0.0045293356 7.184507e-06 +CL_ C 1 0.00320272 5.08021e-06 ; scaled +CL C_ 1 0.00320272 5.08021e-06 ; scaled +CL_ C_ 1 0.00226467 3.59225e-06 ; scaled +CL CH0 1 0.0045293356 7.184507e-06 +CL_ CH0 1 0.00320272 5.08021e-06 ; scaled +CL CH0_ 1 0.00320272 5.08021e-06 ; scaled +CL_ CH0_ 1 0.00226467 3.59225e-06 ; scaled +CL CH1 1 0.0050517352 7.559963e-06 +CL_ CH1 1 0.00357212 5.3457e-06 ; scaled +CL CH1_ 1 0.00357212 5.3457e-06 ; scaled +CL_ CH1_ 1 0.00252587 3.77998e-06 ; scaled +CL CH2 1 0.0064345026 8.5165795e-06 +CL_ CH2 1 0.00454988 6.02213e-06 ; scaled +CL CH2_ 1 0.00454988 6.02213e-06 ; scaled +CL_ CH2_ 1 0.00321725 4.25829e-06 ; scaled +CL CH3 1 0.0077498636 9.6045634e-06 +CL_ CH3 1 0.00547998 6.79145e-06 ; scaled +CL CH3_ 1 0.00547998 6.79145e-06 ; scaled +CL_ CH3_ 1 0.00387493 4.80228e-06 ; scaled +CL CH4 1 0.010747576 2.2926282e-05 +CL_ CH4 1 0.00759968 1.62113e-05 ; scaled +CL CH4_ 1 0.00759968 1.62113e-05 ; scaled +CL_ CH4_ 1 0.00537379 1.14631e-05 ; scaled +CL CH2r 1 0.0064345026 8.5165795e-06 +CL_ CH2r 1 0.00454988 6.02213e-06 ; scaled +CL CH2r_ 1 0.00454988 6.02213e-06 ; scaled +CL_ CH2r_ 1 0.00321725 4.25829e-06 ; scaled +CL CR1 1 0.006960647 1.1287146e-05 +CL_ CR1 1 0.00492192 7.98122e-06 ; scaled +CL CR1_ 1 0.00492192 7.98122e-06 ; scaled +CL_ CR1_ 1 0.00348032 5.64357e-06 ; scaled +CL HC 1 0.000861304 4.81053e-07 +CL_ HC 1 0.000609034 3.40156e-07 ; scaled +CL HC_ 1 0.000609034 3.40156e-07 ; scaled +CL_ HC_ 1 0.000430652 2.40527e-07 ; scaled +CL H 1 0 0 +CL_ H 1 0 0 ; scaled +CL H_ 1 0 0 ; scaled +CL_ H_ 1 0 0 ; scaled +CL DUM 1 0 0 +CL_ DUM 1 0 0 ; scaled +CL DUM_ 1 0 0 ; scaled +CL_ DUM_ 1 0 0 ; scaled +CL S 1 0.0093545104 1.4142176e-05 +CL_ S 1 0.00661464 1e-05 ; scaled +CL S_ 1 0.00661464 1e-05 ; scaled +CL_ S_ 1 0.00467726 7.07109e-06 ; scaled +CL CU1+ 1 0.001914529 2.7998849e-07 +CL_ CU1+ 1 0.00135378 1.97982e-07 ; scaled +CL CU1+_ 1 0.00135378 1.97982e-07 ; scaled +CL_ CU1+_ 1 0.000957265 1.39994e-07 ; scaled +CL CU2+ 1 0.001914529 2.7998849e-07 +CL_ CU2+ 1 0.00135378 1.97982e-07 ; scaled +CL CU2+_ 1 0.00135378 1.97982e-07 ; scaled +CL_ CU2+_ 1 0.000957265 1.39994e-07 ; scaled +CL FE 1 0 0 +CL_ FE 1 0 0 ; scaled +CL FE_ 1 0 0 ; scaled +CL_ FE_ 1 0 0 ; scaled +CL ZN2+ 1 0.001914529 3.7999276e-07 +CL_ ZN2+ 1 0.00135378 2.68695e-07 ; scaled +CL ZN2+_ 1 0.00135378 2.68695e-07 ; scaled +CL_ ZN2+_ 1 0.000957265 1.89996e-07 ; scaled +CL MG2+ 1 0.0007564496 2.2832418e-07 +CL_ MG2+ 1 0.000534891 1.6145e-07 ; scaled +CL MG2+_ 1 0.000534891 1.6145e-07 ; scaled +CL_ MG2+_ 1 0.000378225 1.14162e-07 ; scaled +CL CA2+ 1 0.002967754 2.7599927e-06 +CL_ CA2+ 1 0.00209852 1.95161e-06 ; scaled +CL CA2+_ 1 0.00209852 1.95161e-06 ; scaled +CL_ CA2+_ 1 0.00148388 1.38e-06 ; scaled +CL P 1 0.011365468 1.8424721e-05 +CL_ P 1 0.0080366 1.30282e-05 ; scaled +CL P_ 1 0.0080366 1.30282e-05 ; scaled +CL_ P_ 1 0.00568273 9.21236e-06 ; scaled +CL AR 1 0.007410023 1.2272718e-05 +CL_ AR 1 0.00523968 8.67812e-06 ; scaled +CL AR_ 1 0.00523968 8.67812e-06 ; scaled +CL_ AR_ 1 0.00370501 6.13636e-06 ; scaled +CL F 1 0.0032130384 3.4111742e-06 +CL_ F 1 0.00227196 2.41206e-06 ; scaled +CL F_ 1 0.00227196 2.41206e-06 ; scaled +CL_ F_ 1 0.00160652 1.70559e-06 ; scaled +CL CL 1 0.0087647044 1.5295921e-05 +CL_ CL 1 0.00619758 1.08158e-05 ; scaled +CL CL_ 1 0.00619758 1.08158e-05 ; scaled +CL_ CL_ 1 0.00438235 7.64796e-06 ; scaled +BR O 1 0.007909228 6.9680212e-06 +BR_ O 1 0.00559267 4.92714e-06 ; scaled +BR O_ 1 0.00559267 4.92714e-06 ; scaled +BR_ O_ 1 0.00395461 3.48401e-06 ; scaled +BR OM 1 0.007909228 6.9680212e-06 +BR_ OM 1 0.00559267 4.92714e-06 ; scaled +BR OM_ 1 0.00559267 4.92714e-06 ; scaled +BR_ OM_ 1 0.00395461 3.48401e-06 ; scaled +BR OA 1 0.007909228 9.1035e-06 +BR_ OA 1 0.00559267 6.43715e-06 ; scaled +BR OA_ 1 0.00559267 6.43715e-06 ; scaled +BR_ OA_ 1 0.00395461 4.55175e-06 ; scaled +BR OE 1 0.007909228 9.1035e-06 +BR_ OE 1 0.00559267 6.43715e-06 ; scaled +BR OE_ 1 0.00559267 6.43715e-06 ; scaled +BR_ OE_ 1 0.00395461 4.55175e-06 ; scaled +BR OW 1 0.008507908 1.3133316e-05 +BR_ OW 1 0.006016 9.28666e-06 ; scaled +BR OW_ 1 0.006016 9.28666e-06 ; scaled +BR_ OW_ 1 0.00425395 6.56666e-06 ; scaled +BR N 1 0.008208568 1.0527692e-05 +BR_ N 1 0.00580433 7.4442e-06 ; scaled +BR N_ 1 0.00580433 7.4442e-06 ; scaled +BR_ N_ 1 0.00410428 5.26385e-06 ; scaled +BR NT 1 0.008208568 1.0527692e-05 +BR_ NT 1 0.00580433 7.4442e-06 ; scaled +BR NT_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NT_ 1 0.00410428 5.26385e-06 ; scaled +BR NL 1 0.008208568 1.0527692e-05 +BR_ NL 1 0.00580433 7.4442e-06 ; scaled +BR NL_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NL_ 1 0.00410428 5.26385e-06 ; scaled +BR NR 1 0.008208568 1.0527692e-05 +BR_ NR 1 0.00580433 7.4442e-06 ; scaled +BR NR_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NR_ 1 0.00410428 5.26385e-06 ; scaled +BR NZ 1 0.008208568 1.0527692e-05 +BR_ NZ 1 0.00580433 7.4442e-06 ; scaled +BR NZ_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NZ_ 1 0.00410428 5.26385e-06 ; scaled +BR NE 1 0.008208568 1.0527692e-05 +BR_ NE 1 0.00580433 7.4442e-06 ; scaled +BR NE_ 1 0.00580433 7.4442e-06 ; scaled +BR_ NE_ 1 0.00410428 5.26385e-06 ; scaled +BR C 1 0.008045594 1.4865004e-05 +BR_ C 1 0.00568909 1.05111e-05 ; scaled +BR C_ 1 0.00568909 1.05111e-05 ; scaled +BR_ C_ 1 0.0040228 7.4325e-06 ; scaled +BR CH0 1 0.008045594 1.4865004e-05 +BR_ CH0 1 0.00568909 1.05111e-05 ; scaled +BR CH0_ 1 0.00568909 1.05111e-05 ; scaled +BR_ CH0_ 1 0.0040228 7.4325e-06 ; scaled +BR CH1 1 0.008973548 1.5641836e-05 +BR_ CH1 1 0.00634526 1.10604e-05 ; scaled +BR CH1_ 1 0.00634526 1.10604e-05 ; scaled +BR_ CH1_ 1 0.00448677 7.82092e-06 ; scaled +BR CH2 1 0.011429799 1.762111e-05 +BR_ CH2 1 0.00808209 1.246e-05 ; scaled +BR CH2_ 1 0.00808209 1.246e-05 ; scaled +BR_ CH2_ 1 0.0057149 8.81056e-06 ; scaled +BR CH3 1 0.013766314 1.9872188e-05 +BR_ CH3 1 0.00973425 1.40518e-05 ; scaled +BR CH3_ 1 0.00973425 1.40518e-05 ; scaled +BR_ CH3_ 1 0.00688316 9.93609e-06 ; scaled +BR CH4 1 0.01909124 4.7435304e-05 +BR_ CH4 1 0.0134995 3.35418e-05 ; scaled +BR CH4_ 1 0.0134995 3.35418e-05 ; scaled +BR_ CH4_ 1 0.00954562 2.37177e-05 ; scaled +BR CH2r 1 0.011429799 1.762111e-05 +BR_ CH2r 1 0.00808209 1.246e-05 ; scaled +BR CH2r_ 1 0.00808209 1.246e-05 ; scaled +BR_ CH2r_ 1 0.0057149 8.81056e-06 ; scaled +BR CR1 1 0.012364405 2.3353512e-05 +BR_ CR1 1 0.00874295 1.65134e-05 ; scaled +BR CR1_ 1 0.00874295 1.65134e-05 ; scaled +BR_ CR1_ 1 0.0061822 1.16768e-05 ; scaled +BR HC 1 0.00152996 9.95316e-07 +BR_ HC 1 0.00108185 7.03795e-07 ; scaled +BR HC_ 1 0.00108185 7.03795e-07 ; scaled +BR_ HC_ 1 0.00076498 4.97658e-07 ; scaled +BR H 1 0 0 +BR_ H 1 0 0 ; scaled +BR H_ 1 0 0 ; scaled +BR_ H_ 1 0 0 ; scaled +BR DUM 1 0 0 +BR_ DUM 1 0 0 ; scaled +BR DUM_ 1 0 0 ; scaled +BR_ DUM_ 1 0 0 ; scaled +BR S 1 0.016616696 2.9260672e-05 +BR_ S 1 0.0117498 2.06904e-05 ; scaled +BR S_ 1 0.0117498 2.06904e-05 ; scaled +BR_ S_ 1 0.00830835 1.46303e-05 ; scaled +BR CU1+ 1 0.003400835 5.7930628e-07 +BR_ CU1+ 1 0.00240475 4.09631e-07 ; scaled +BR CU1+_ 1 0.00240475 4.09631e-07 ; scaled +BR_ CU1+_ 1 0.00170042 2.89653e-07 ; scaled +BR CU2+ 1 0.003400835 5.7930628e-07 +BR_ CU2+ 1 0.00240475 4.09631e-07 ; scaled +BR CU2+_ 1 0.00240475 4.09631e-07 ; scaled +BR_ CU2+_ 1 0.00170042 2.89653e-07 ; scaled +BR FE 1 0 0 +BR_ FE 1 0 0 ; scaled +BR FE_ 1 0 0 ; scaled +BR_ FE_ 1 0 0 ; scaled +BR ZN2+ 1 0.003400835 7.8621872e-07 +BR_ ZN2+ 1 0.00240475 5.55941e-07 ; scaled +BR ZN2+_ 1 0.00240475 5.55941e-07 ; scaled +BR_ ZN2+_ 1 0.00170042 3.93109e-07 ; scaled +BR MG2+ 1 0.001343704 4.7241096e-07 +BR_ MG2+ 1 0.000950142 3.34045e-07 ; scaled +BR MG2+_ 1 0.000950142 3.34045e-07 ; scaled +BR_ MG2+_ 1 0.000671852 2.36205e-07 ; scaled +BR CA2+ 1 0.00527171 5.7105244e-06 +BR_ CA2+ 1 0.00372766 4.03795e-06 ; scaled +BR CA2+_ 1 0.00372766 4.03795e-06 ; scaled +BR_ CA2+_ 1 0.00263585 2.85526e-06 ; scaled +BR P 1 0.02018882 3.8121412e-05 +BR_ P 1 0.0142757 2.69559e-05 ; scaled +BR P_ 1 0.0142757 2.69559e-05 ; scaled +BR_ P_ 1 0.0100944 1.90607e-05 ; scaled +BR AR 1 0.013162645 2.5392696e-05 +BR_ AR 1 0.0093074 1.79553e-05 ; scaled +BR AR_ 1 0.0093074 1.79553e-05 ; scaled +BR_ AR_ 1 0.00658132 1.26963e-05 ; scaled +BR F 1 0.005707416 7.0578424e-06 +BR_ F 1 0.00403575 4.99065e-06 ; scaled +BR F_ 1 0.00403575 4.99065e-06 ; scaled +BR_ F_ 1 0.00285371 3.52892e-06 ; scaled +BR CL 1 0.015569006 3.1647812e-05 +BR_ CL 1 0.0110089 2.23784e-05 ; scaled +BR CL_ 1 0.0110089 2.23784e-05 ; scaled +BR_ CL_ 1 0.0077845 1.58239e-05 ; scaled +BR BR 1 0.02765569 6.5480464e-05 +BR_ BR 1 0.0195555 4.63017e-05 ; scaled +BR BR_ 1 0.0195555 4.63017e-05 ; scaled +BR_ BR_ 1 0.0138278 3.27402e-05 ; scaled +CMet O 1 0.0044806276 3.78884e-06 +CMet_ O 1 0.00316828 2.67911e-06 ; scaled +CMet O_ 1 0.00316828 2.67911e-06 ; scaled +CMet_ O_ 1 0.00224031 1.89442e-06 ; scaled +CMet OM 1 0.0044806276 3.78884e-06 +CMet_ OM 1 0.00316828 2.67911e-06 ; scaled +CMet OM_ 1 0.00316828 2.67911e-06 ; scaled +CMet_ OM_ 1 0.00224031 1.89442e-06 ; scaled +CMet OA 1 0.0044806276 4.95e-06 +CMet_ OA 1 0.00316828 3.50018e-06 ; scaled +CMet OA_ 1 0.00316828 3.50018e-06 ; scaled +CMet_ OA_ 1 0.00224031 2.475e-06 ; scaled +CMet OE 1 0.0044806276 4.95e-06 +CMet_ OE 1 0.00316828 3.50018e-06 ; scaled +CMet OE_ 1 0.00316828 3.50018e-06 ; scaled +CMet_ OE_ 1 0.00224031 2.475e-06 ; scaled +CMet OW 1 0.0048197836 7.1412e-06 +CMet_ OW 1 0.0034081 5.04959e-06 ; scaled +CMet OW_ 1 0.0034081 5.04959e-06 ; scaled +CMet_ OW_ 1 0.00240989 3.5706e-06 ; scaled +CMet N 1 0.0046502056 5.7244e-06 +CMet_ N 1 0.00328819 4.04776e-06 ; scaled +CMet N_ 1 0.00328819 4.04776e-06 ; scaled +CMet_ N_ 1 0.0023251 2.8622e-06 ; scaled +CMet NT 1 0.0046502056 5.7244e-06 +CMet_ NT 1 0.00328819 4.04776e-06 ; scaled +CMet NT_ 1 0.00328819 4.04776e-06 ; scaled +CMet_ NT_ 1 0.0023251 2.8622e-06 ; scaled +CMet NL 1 0.0046502056 5.7244e-06 +CMet_ NL 1 0.00328819 4.04776e-06 ; scaled +CMet NL_ 1 0.00328819 4.04776e-06 ; scaled +CMet_ NL_ 1 0.0023251 2.8622e-06 ; scaled +CMet NR 1 0.0046502056 5.7244e-06 +CMet_ NR 1 0.00328819 4.04776e-06 ; scaled +CMet NR_ 1 0.00328819 4.04776e-06 ; scaled +CMet_ NR_ 1 0.0023251 2.8622e-06 ; scaled +CMet NZ 1 0.0046502056 5.7244e-06 +CMet_ NZ 1 0.00328819 4.04776e-06 ; scaled +CMet NZ_ 1 0.00328819 4.04776e-06 ; scaled +CMet_ NZ_ 1 0.0023251 2.8622e-06 ; scaled +CMet NE 1 0.0046502056 5.7244e-06 +CMet_ NE 1 0.00328819 4.04776e-06 ; scaled +CMet NE_ 1 0.00328819 4.04776e-06 ; scaled +CMet_ NE_ 1 0.0023251 2.8622e-06 ; scaled +CMet C 1 0.0045578798 8.0828e-06 +CMet_ C 1 0.00322291 5.7154e-06 ; scaled +CMet C_ 1 0.00322291 5.7154e-06 ; scaled +CMet_ C_ 1 0.00227894 4.0414e-06 ; scaled +CMet CH0 1 0.0045578798 8.0828e-06 +CMet_ CH0 1 0.00322291 5.7154e-06 ; scaled +CMet CH0_ 1 0.00322291 5.7154e-06 ; scaled +CMet_ CH0_ 1 0.00227894 4.0414e-06 ; scaled +CMet CH1 1 0.0050835716 8.5052e-06 +CMet_ CH1 1 0.00359463 6.01408e-06 ; scaled +CMet CH1_ 1 0.00359463 6.01408e-06 ; scaled +CMet_ CH1_ 1 0.00254179 4.2526e-06 ; scaled +CMet CH2 1 0.0064750533 9.5814242e-06 +CMet_ CH2 1 0.00457855 6.77509e-06 ; scaled +CMet CH2_ 1 0.00457855 6.77509e-06 ; scaled +CMet_ CH2_ 1 0.00323753 4.79071e-06 ; scaled +CMet CH3 1 0.0077987038 1.0805441e-05 +CMet_ CH3 1 0.00551452 7.6406e-06 ; scaled +CMet CH3_ 1 0.00551452 7.6406e-06 ; scaled +CMet_ CH3_ 1 0.00389935 5.40272e-06 ; scaled +CMet CH4 1 0.010815308 2.57928e-05 +CMet_ CH4 1 0.00764758 1.82383e-05 ; scaled +CMet CH4_ 1 0.00764758 1.82383e-05 ; scaled +CMet_ CH4_ 1 0.00540765 1.28964e-05 ; scaled +CMet CH2r 1 0.0064750533 9.5814242e-06 +CMet_ CH2r 1 0.00457855 6.77509e-06 ; scaled +CMet CH2r_ 1 0.00457855 6.77509e-06 ; scaled +CMet_ CH2r_ 1 0.00323753 4.79071e-06 ; scaled +CMet CR1 1 0.0070045135 1.26984e-05 +CMet_ CR1 1 0.00495294 8.97912e-06 ; scaled +CMet CR1_ 1 0.00495294 8.97912e-06 ; scaled +CMet_ CR1_ 1 0.00350226 6.3492e-06 ; scaled +CMet HC 1 0.000866732 5.412e-07 +CMet_ HC 1 0.000612872 3.82686e-07 ; scaled +CMet HC_ 1 0.000612872 3.82686e-07 ; scaled +CMet_ HC_ 1 0.000433366 2.706e-07 ; scaled +CMet H 1 0 0 +CMet_ H 1 0 0 ; scaled +CMet H_ 1 0 0 ; scaled +CMet_ H_ 1 0 0 ; scaled +CMet DUM 1 0 0 +CMet_ DUM 1 0 0 ; scaled +CMet DUM_ 1 0 0 ; scaled +CMet_ DUM_ 1 0 0 ; scaled +CMet S 1 0.0094134632 1.59104e-05 +CMet_ S 1 0.00665632 1.12504e-05 ; scaled +CMet S_ 1 0.00665632 1.12504e-05 ; scaled +CMet_ S_ 1 0.00470673 7.9552e-06 ; scaled +CMet CU1+ 1 0.0019265945 3.14996e-07 +CMet_ CU1+ 1 0.00136231 2.22736e-07 ; scaled +CMet CU1+_ 1 0.00136231 2.22736e-07 ; scaled +CMet_ CU1+_ 1 0.000963297 1.57498e-07 ; scaled +CMet CU2+ 1 0.0019265945 3.14996e-07 +CMet_ CU2+ 1 0.00136231 2.22736e-07 ; scaled +CMet CU2+_ 1 0.00136231 2.22736e-07 ; scaled +CMet_ CU2+_ 1 0.000963297 1.57498e-07 ; scaled +CMet FE 1 0 0 +CMet_ FE 1 0 0 ; scaled +CMet FE_ 1 0 0 ; scaled +CMet_ FE_ 1 0 0 ; scaled +CMet ZN2+ 1 0.0019265945 4.27504e-07 +CMet_ ZN2+ 1 0.00136231 3.02291e-07 ; scaled +CMet ZN2+_ 1 0.00136231 3.02291e-07 ; scaled +CMet_ ZN2+_ 1 0.000963297 2.13752e-07 ; scaled +CMet MG2+ 1 0.0007612168 2.56872e-07 +CMet_ MG2+ 1 0.000538262 1.81636e-07 ; scaled +CMet MG2+_ 1 0.000538262 1.81636e-07 ; scaled +CMet_ MG2+_ 1 0.000380608 1.28436e-07 ; scaled +CMet CA2+ 1 0.002986457 3.10508e-06 +CMet_ CA2+ 1 0.00211174 2.19562e-06 ; scaled +CMet CA2+_ 1 0.00211174 2.19562e-06 ; scaled +CMet_ CA2+_ 1 0.00149323 1.55254e-06 ; scaled +CMet P 1 0.011437094 2.07284e-05 +CMet_ P 1 0.00808725 1.46572e-05 ; scaled +CMet P_ 1 0.00808725 1.46572e-05 ; scaled +CMet_ P_ 1 0.00571855 1.03642e-05 ; scaled +CMet AR 1 0.0074567215 1.38072e-05 +CMet_ AR 1 0.0052727 9.76316e-06 ; scaled +CMet AR_ 1 0.0052727 9.76316e-06 ; scaled +CMet_ AR_ 1 0.00372836 6.9036e-06 ; scaled +CMet F 1 0.0032332872 3.83768e-06 +CMet_ F 1 0.00228628 2.71365e-06 ; scaled +CMet F_ 1 0.00228628 2.71365e-06 ; scaled +CMet_ F_ 1 0.00161664 1.91884e-06 ; scaled +CMet CL 1 0.0088199402 1.72084e-05 +CMet_ CL 1 0.00623664 1.21682e-05 ; scaled +CMet CL_ 1 0.00623664 1.21682e-05 ; scaled +CMet_ CL_ 1 0.00440997 8.6042e-06 ; scaled +CMet BR 1 0.015667123 3.56048e-05 +CMet_ BR 1 0.0110783 2.51764e-05 ; scaled +CMet BR_ 1 0.0110783 2.51764e-05 ; scaled +CMet_ BR_ 1 0.00783356 1.78024e-05 ; scaled +CMet CMet 1 0.0088755241 1.936e-05 +CMet_ CMet 1 0.00627594 1.36896e-05 ; scaled +CMet CMet_ 1 0.00627594 1.36896e-05 ; scaled +CMet_ CMet_ 1 0.00443776 9.68e-06 ; scaled +OMet O 1 0.0022619536 1.3131775e-06 +OMet_ O 1 0.00159944 9.28557e-07 ; scaled +OMet O_ 1 0.00159944 9.28557e-07 ; scaled +OMet_ O_ 1 0.00113098 6.56589e-07 ; scaled +OMet OM 1 0.0022619536 1.3131775e-06 +OMet_ OM 1 0.00159944 9.28557e-07 ; scaled +OMet OM_ 1 0.00159944 9.28557e-07 ; scaled +OMet_ OM_ 1 0.00113098 6.56589e-07 ; scaled +OMet OA 1 0.0022619536 1.715625e-06 +OMet_ OA 1 0.00159944 1.21313e-06 ; scaled +OMet OA_ 1 0.00159944 1.21313e-06 ; scaled +OMet_ OA_ 1 0.00113098 8.57812e-07 ; scaled +OMet OE 1 0.0022619536 1.715625e-06 +OMet_ OE 1 0.00159944 1.21313e-06 ; scaled +OMet OE_ 1 0.00159944 1.21313e-06 ; scaled +OMet_ OE_ 1 0.00113098 8.57812e-07 ; scaled +OMet OW 1 0.0024331696 2.475075e-06 +OMet_ OW 1 0.00172051 1.75014e-06 ; scaled +OMet OW_ 1 0.00172051 1.75014e-06 ; scaled +OMet_ OW_ 1 0.00121658 1.23754e-06 ; scaled +OMet N 1 0.0023475616 1.984025e-06 +OMet_ N 1 0.00165998 1.40292e-06 ; scaled +OMet N_ 1 0.00165998 1.40292e-06 ; scaled +OMet_ N_ 1 0.00117378 9.92013e-07 ; scaled +OMet NT 1 0.0023475616 1.984025e-06 +OMet_ NT 1 0.00165998 1.40292e-06 ; scaled +OMet NT_ 1 0.00165998 1.40292e-06 ; scaled +OMet_ NT_ 1 0.00117378 9.92013e-07 ; scaled +OMet NL 1 0.0023475616 1.984025e-06 +OMet_ NL 1 0.00165998 1.40292e-06 ; scaled +OMet NL_ 1 0.00165998 1.40292e-06 ; scaled +OMet_ NL_ 1 0.00117378 9.92013e-07 ; scaled +OMet NR 1 0.0023475616 1.984025e-06 +OMet_ NR 1 0.00165998 1.40292e-06 ; scaled +OMet NR_ 1 0.00165998 1.40292e-06 ; scaled +OMet_ NR_ 1 0.00117378 9.92013e-07 ; scaled +OMet NZ 1 0.0023475616 1.984025e-06 +OMet_ NZ 1 0.00165998 1.40292e-06 ; scaled +OMet NZ_ 1 0.00165998 1.40292e-06 ; scaled +OMet_ NZ_ 1 0.00117378 9.92013e-07 ; scaled +OMet NE 1 0.0023475616 1.984025e-06 +OMet_ NE 1 0.00165998 1.40292e-06 ; scaled +OMet NE_ 1 0.00165998 1.40292e-06 ; scaled +OMet_ NE_ 1 0.00117378 9.92013e-07 ; scaled +OMet C 1 0.0023009528 2.801425e-06 +OMet_ C 1 0.00162702 1.98091e-06 ; scaled +OMet C_ 1 0.00162702 1.98091e-06 ; scaled +OMet_ C_ 1 0.00115048 1.40071e-06 ; scaled +OMet CH0 1 0.0023009528 2.801425e-06 +OMet_ CH0 1 0.00162702 1.98091e-06 ; scaled +OMet CH0_ 1 0.00162702 1.98091e-06 ; scaled +OMet_ CH0_ 1 0.00115048 1.40071e-06 ; scaled +OMet CH1 1 0.0025663376 2.947825e-06 +OMet_ CH1 1 0.00181467 2.08443e-06 ; scaled +OMet CH1_ 1 0.00181467 2.08443e-06 ; scaled +OMet_ CH1_ 1 0.00128317 1.47391e-06 ; scaled +OMet CH2 1 0.0032687988 3.3208345e-06 +OMet_ CH2 1 0.00231139 2.34818e-06 ; scaled +OMet CH2_ 1 0.00231139 2.34818e-06 ; scaled +OMet_ CH2_ 1 0.0016344 1.66042e-06 ; scaled +OMet CH3 1 0.0039370168 3.7450676e-06 +OMet_ CH3 1 0.00278389 2.64816e-06 ; scaled +OMet CH3_ 1 0.00278389 2.64816e-06 ; scaled +OMet_ CH3_ 1 0.00196851 1.87253e-06 ; scaled +OMet CH4 1 0.005459888 8.93955e-06 +OMet_ CH4 1 0.00386072 6.32122e-06 ; scaled +OMet CH4_ 1 0.00386072 6.32122e-06 ; scaled +OMet_ CH4_ 1 0.00272994 4.46977e-06 ; scaled +OMet CH2r 1 0.0032687988 3.3208345e-06 +OMet_ CH2r 1 0.00231139 2.34818e-06 ; scaled +OMet CH2r_ 1 0.00231139 2.34818e-06 ; scaled +OMet_ CH2r_ 1 0.0016344 1.66042e-06 ; scaled +OMet CR1 1 0.003536086 4.40115e-06 +OMet_ CR1 1 0.00250039 3.11208e-06 ; scaled +OMet CR1_ 1 0.00250039 3.11208e-06 ; scaled +OMet_ CR1_ 1 0.00176804 2.20058e-06 ; scaled +OMet HC 1 0.000437552 1.87575e-07 +OMet_ HC 1 0.000309396 1.32636e-07 ; scaled +OMet HC_ 1 0.000309396 1.32636e-07 ; scaled +OMet_ HC_ 1 0.000218776 9.37875e-08 ; scaled +OMet H 1 0 0 +OMet_ H 1 0 0 ; scaled +OMet H_ 1 0 0 ; scaled +OMet_ H_ 1 0 0 ; scaled +OMet DUM 1 0 0 +OMet_ DUM 1 0 0 ; scaled +OMet DUM_ 1 0 0 ; scaled +OMet_ DUM_ 1 0 0 ; scaled +OMet S 1 0.0047521952 5.5144e-06 +OMet_ S 1 0.00336031 3.89927e-06 ; scaled +OMet S_ 1 0.00336031 3.89927e-06 ; scaled +OMet_ S_ 1 0.0023761 2.7572e-06 ; scaled +OMet CU1+ 1 0.000972602 1.0917475e-07 +OMet_ CU1+ 1 0.000687733 7.71982e-08 ; scaled +OMet CU1+_ 1 0.000687733 7.71982e-08 ; scaled +OMet_ CU1+_ 1 0.000486301 5.45874e-08 ; scaled +OMet CU2+ 1 0.000972602 1.0917475e-07 +OMet_ CU2+ 1 0.000687733 7.71982e-08 ; scaled +OMet CU2+_ 1 0.000687733 7.71982e-08 ; scaled +OMet_ CU2+_ 1 0.000486301 5.45874e-08 ; scaled +OMet FE 1 0 0 +OMet_ FE 1 0 0 ; scaled +OMet FE_ 1 0 0 ; scaled +OMet_ FE_ 1 0 0 ; scaled +OMet ZN2+ 1 0.000972602 1.48169e-07 +OMet_ ZN2+ 1 0.000687733 1.04771e-07 ; scaled +OMet ZN2+_ 1 0.000687733 1.04771e-07 ; scaled +OMet_ ZN2+_ 1 0.000486301 7.40845e-08 ; scaled +OMet MG2+ 1 0.0003842848 8.90295e-08 +OMet_ MG2+ 1 0.00027173 6.29534e-08 ; scaled +OMet MG2+_ 1 0.00027173 6.29534e-08 ; scaled +OMet_ MG2+_ 1 0.000192142 4.45147e-08 ; scaled +OMet CA2+ 1 0.001507652 1.0761925e-06 +OMet_ CA2+ 1 0.00106607 7.60983e-07 ; scaled +OMet CA2+_ 1 0.00106607 7.60983e-07 ; scaled +OMet_ CA2+_ 1 0.000753826 5.38096e-07 ; scaled +OMet P 1 0.005773784 7.184275e-06 +OMet_ P 1 0.00408268 5.08005e-06 ; scaled +OMet P_ 1 0.00408268 5.08005e-06 ; scaled +OMet_ P_ 1 0.00288689 3.59214e-06 ; scaled +OMet AR 1 0.003764374 4.78545e-06 +OMet_ AR 1 0.00266181 3.38382e-06 ; scaled +OMet AR_ 1 0.00266181 3.38382e-06 ; scaled +OMet_ AR_ 1 0.00188219 2.39273e-06 ; scaled +OMet F 1 0.0016322592 1.330105e-06 +OMet_ F 1 0.00115418 9.40526e-07 ; scaled +OMet F_ 1 0.00115418 9.40526e-07 ; scaled +OMet_ F_ 1 0.00081613 6.65052e-07 ; scaled +OMet CL 1 0.0044525672 5.964275e-06 +OMet_ CL 1 0.00314844 4.21738e-06 ; scaled +OMet CL_ 1 0.00314844 4.21738e-06 ; scaled +OMet_ CL_ 1 0.00222628 2.98214e-06 ; scaled +OMet BR 1 0.007909228 1.23403e-05 +OMet_ BR 1 0.00559267 8.72591e-06 ; scaled +OMet BR_ 1 0.00559267 8.72591e-06 ; scaled +OMet_ BR_ 1 0.00395461 6.17015e-06 ; scaled +OMet CMet 1 0.0044806276 6.71e-06 +OMet_ CMet 1 0.00316828 4.74469e-06 ; scaled +OMet CMet_ 1 0.00316828 4.74469e-06 ; scaled +OMet_ CMet_ 1 0.00224031 3.355e-06 ; scaled +OMet OMet 1 0.0022619536 2.325625e-06 +OMet_ OMet 1 0.00159944 1.64447e-06 ; scaled +OMet OMet_ 1 0.00159944 1.64447e-06 ; scaled +OMet_ OMet_ 1 0.00113098 1.16281e-06 ; scaled +NA+ O 1 0.00040373684 1.248595e-07 +NA+_ O 1 0.000285485 8.8289e-08 ; scaled +NA+ O_ 1 0.000285485 8.8289e-08 ; scaled +NA+_ O_ 1 0.000201868 6.24298e-08 ; scaled +NA+ OM 1 0.00040373684 1.248595e-07 +NA+_ OM 1 0.000285485 8.8289e-08 ; scaled +NA+ OM_ 1 0.000285485 8.8289e-08 ; scaled +NA+_ OM_ 1 0.000201868 6.24298e-08 ; scaled +NA+ OA 1 0.00040373684 1.63125e-07 +NA+_ OA 1 0.000285485 1.15347e-07 ; scaled +NA+ OA_ 1 0.000285485 1.15347e-07 ; scaled +NA+_ OA_ 1 0.000201868 8.15625e-08 ; scaled +NA+ OE 1 0.00040373684 1.63125e-07 +NA+_ OE 1 0.000285485 1.15347e-07 ; scaled +NA+ OE_ 1 0.000285485 1.15347e-07 ; scaled +NA+_ OE_ 1 0.000201868 8.15625e-08 ; scaled +NA+ OW 1 0.00043429724 2.35335e-07 +NA+_ OW 1 0.000307095 1.66407e-07 ; scaled +NA+ OW_ 1 0.000307095 1.66407e-07 ; scaled +NA+_ OW_ 1 0.000217149 1.17668e-07 ; scaled +NA+ N 1 0.00041901704 1.88645e-07 +NA+_ N 1 0.00029629 1.33392e-07 ; scaled +NA+ N_ 1 0.00029629 1.33392e-07 ; scaled +NA+_ N_ 1 0.000209509 9.43225e-08 ; scaled +NA+ NT 1 0.00041901704 1.88645e-07 +NA+_ NT 1 0.00029629 1.33392e-07 ; scaled +NA+ NT_ 1 0.00029629 1.33392e-07 ; scaled +NA+_ NT_ 1 0.000209509 9.43225e-08 ; scaled +NA+ NL 1 0.00041901704 1.88645e-07 +NA+_ NL 1 0.00029629 1.33392e-07 ; scaled +NA+ NL_ 1 0.00029629 1.33392e-07 ; scaled +NA+_ NL_ 1 0.000209509 9.43225e-08 ; scaled +NA+ NR 1 0.00041901704 1.88645e-07 +NA+_ NR 1 0.00029629 1.33392e-07 ; scaled +NA+ NR_ 1 0.00029629 1.33392e-07 ; scaled +NA+_ NR_ 1 0.000209509 9.43225e-08 ; scaled +NA+ NZ 1 0.00041901704 1.88645e-07 +NA+_ NZ 1 0.00029629 1.33392e-07 ; scaled +NA+ NZ_ 1 0.00029629 1.33392e-07 ; scaled +NA+_ NZ_ 1 0.000209509 9.43225e-08 ; scaled +NA+ NE 1 0.00041901704 1.88645e-07 +NA+_ NE 1 0.00029629 1.33392e-07 ; scaled +NA+ NE_ 1 0.00029629 1.33392e-07 ; scaled +NA+_ NE_ 1 0.000209509 9.43225e-08 ; scaled +NA+ C 1 0.00041069782 2.66365e-07 +NA+_ C 1 0.000290407 1.88348e-07 ; scaled +NA+ C_ 1 0.000290407 1.88348e-07 ; scaled +NA+_ C_ 1 0.000205349 1.33182e-07 ; scaled +NA+ CH0 1 0.00041069782 2.66365e-07 +NA+_ CH0 1 0.000290407 1.88348e-07 ; scaled +NA+ CH0_ 1 0.000290407 1.88348e-07 ; scaled +NA+_ CH0_ 1 0.000205349 1.33182e-07 ; scaled +NA+ CH1 1 0.00045806644 2.80285e-07 +NA+_ CH1 1 0.000323902 1.98191e-07 ; scaled +NA+ CH1_ 1 0.000323902 1.98191e-07 ; scaled +NA+_ CH1_ 1 0.000229033 1.40142e-07 ; scaled +NA+ CH2 1 0.00058344897 3.1575148e-07 +NA+_ CH2 1 0.000412561 2.2327e-07 ; scaled +NA+ CH2_ 1 0.000412561 2.2327e-07 ; scaled +NA+_ CH2_ 1 0.000291724 1.57876e-07 ; scaled +NA+ CH3 1 0.00070271942 3.5608839e-07 +NA+_ CH3 1 0.000496898 2.51793e-07 ; scaled +NA+ CH3_ 1 0.000496898 2.51793e-07 ; scaled +NA+_ CH3_ 1 0.00035136 1.78044e-07 ; scaled +NA+ CH4 1 0.0009745372 8.4999e-07 +NA+_ CH4 1 0.000689102 6.01034e-07 ; scaled +NA+ CH4_ 1 0.000689102 6.01034e-07 ; scaled +NA+_ CH4_ 1 0.000487269 4.24995e-07 ; scaled +NA+ CH2r 1 0.00058344897 3.1575148e-07 +NA+_ CH2r 1 0.000412561 2.2327e-07 ; scaled +NA+ CH2r_ 1 0.000412561 2.2327e-07 ; scaled +NA+_ CH2r_ 1 0.000291724 1.57876e-07 ; scaled +NA+ CR1 1 0.00063115715 4.1847e-07 +NA+_ CR1 1 0.000446296 2.95903e-07 ; scaled +NA+ CR1_ 1 0.000446296 2.95903e-07 ; scaled +NA+_ CR1_ 1 0.000315579 2.09235e-07 ; scaled +NA+ HC 1 7.80988e-05 1.7835e-08 +NA+_ HC 1 5.52242e-05 1.26112e-08 ; scaled +NA+ HC_ 1 5.52242e-05 1.26112e-08 ; scaled +NA+_ HC_ 1 3.90494e-05 8.9175e-09 ; scaled +NA+ H 1 0 0 +NA+_ H 1 0 0 ; scaled +NA+ H_ 1 0 0 ; scaled +NA+_ H_ 1 0 0 ; scaled +NA+ DUM 1 0 0 +NA+_ DUM 1 0 0 ; scaled +NA+ DUM_ 1 0 0 ; scaled +NA+_ DUM_ 1 0 0 ; scaled +NA+ S 1 0.00084822088 5.2432e-07 +NA+_ S 1 0.000599783 3.7075e-07 ; scaled +NA+ S_ 1 0.000599783 3.7075e-07 ; scaled +NA+_ S_ 1 0.00042411 2.6216e-07 ; scaled +NA+ CU1+ 1 0.00017360005 1.038055e-08 +NA+_ CU1+ 1 0.000122754 7.34016e-09 ; scaled +NA+ CU1+_ 1 0.000122754 7.34016e-09 ; scaled +NA+_ CU1+_ 1 8.68e-05 5.19027e-09 ; scaled +NA+ CU2+ 1 0.00017360005 1.038055e-08 +NA+_ CU2+ 1 0.000122754 7.34016e-09 ; scaled +NA+ CU2+_ 1 0.000122754 7.34016e-09 ; scaled +NA+_ CU2+_ 1 8.68e-05 5.19027e-09 ; scaled +NA+ FE 1 0 0 +NA+_ FE 1 0 0 ; scaled +NA+ FE_ 1 0 0 ; scaled +NA+_ FE_ 1 0 0 ; scaled +NA+ ZN2+ 1 0.00017360005 1.40882e-08 +NA+_ ZN2+ 1 0.000122754 9.96186e-09 ; scaled +NA+ ZN2+_ 1 0.000122754 9.96186e-09 ; scaled +NA+_ ZN2+_ 1 8.68e-05 7.0441e-09 ; scaled +NA+ MG2+ 1 6.859112e-05 8.4651e-09 +NA+_ MG2+ 1 4.85012e-05 5.98573e-09 ; scaled +NA+ MG2+_ 1 4.85012e-05 5.98573e-09 ; scaled +NA+_ MG2+_ 1 3.42956e-05 4.23255e-09 ; scaled +NA+ CA2+ 1 0.0002691013 1.023265e-07 +NA+_ CA2+ 1 0.000190283 7.23558e-08 ; scaled +NA+ CA2+_ 1 0.000190283 7.23558e-08 ; scaled +NA+_ CA2+_ 1 0.000134551 5.11632e-08 ; scaled +NA+ P 1 0.0010305646 6.83095e-07 +NA+_ P 1 0.000728719 4.83021e-07 ; scaled +NA+ P_ 1 0.000728719 4.83021e-07 ; scaled +NA+_ P_ 1 0.000515282 3.41548e-07 ; scaled +NA+ AR 1 0.00067190435 4.5501e-07 +NA+_ AR 1 0.000475108 3.21741e-07 ; scaled +NA+ AR_ 1 0.000475108 3.21741e-07 ; scaled +NA+_ AR_ 1 0.000335952 2.27505e-07 ; scaled +NA+ F 1 0.00029134248 1.26469e-07 +NA+_ F 1 0.00020601 8.94271e-08 ; scaled +NA+ F_ 1 0.00020601 8.94271e-08 ; scaled +NA+_ F_ 1 0.000145671 6.32345e-08 ; scaled +NA+ CL 1 0.00079474018 5.67095e-07 +NA+_ CL 1 0.000561966 4.00997e-07 ; scaled +NA+ CL_ 1 0.000561966 4.00997e-07 ; scaled +NA+_ CL_ 1 0.00039737 2.83548e-07 ; scaled +NA+ BR 1 0.0014117207 1.17334e-06 +NA+_ BR 1 0.000998237 8.29677e-07 ; scaled +NA+ BR_ 1 0.000998237 8.29677e-07 ; scaled +NA+_ BR_ 1 0.00070586 5.8667e-07 ; scaled +NA+ CMet 1 0.00079974869 6.38e-07 +NA+_ CMet 1 0.000565508 4.51134e-07 ; scaled +NA+ CMet_ 1 0.000565508 4.51134e-07 ; scaled +NA+_ CMet_ 1 0.000399874 3.19e-07 ; scaled +NA+ OMet 1 0.00040373684 2.21125e-07 +NA+_ OMet 1 0.000285485 1.56359e-07 ; scaled +NA+ OMet_ 1 0.000285485 1.56359e-07 ; scaled +NA+_ OMet_ 1 0.000201868 1.10562e-07 ; scaled +NA+ NA+ 1 7.2063121e-05 2.1025e-08 +NA+_ NA+ 1 5.09563e-05 1.48669e-08 ; scaled +NA+ NA+_ 1 5.09563e-05 1.48669e-08 ; scaled +NA+_ NA+_ 1 3.60316e-05 1.05125e-08 ; scaled +CL- O 1 0.0055883 8.903774e-06 +CL-_ O 1 0.00395152 6.29592e-06 ; scaled +CL- O_ 1 0.00395152 6.29592e-06 ; scaled +CL-_ O_ 1 0.00279415 4.45189e-06 ; scaled +CL- OM 1 0.0055883 8.903774e-06 +CL-_ OM 1 0.00395152 6.29592e-06 ; scaled +CL- OM_ 1 0.00395152 6.29592e-06 ; scaled +CL-_ OM_ 1 0.00279415 4.45189e-06 ; scaled +CL- OA 1 0.0055883 1.16325e-05 +CL-_ OA 1 0.00395152 8.22542e-06 ; scaled +CL- OA_ 1 0.00395152 8.22542e-06 ; scaled +CL-_ OA_ 1 0.00279415 5.81625e-06 ; scaled +CL- OE 1 0.0055883 1.16325e-05 +CL-_ OE 1 0.00395152 8.22542e-06 ; scaled +CL- OE_ 1 0.00395152 8.22542e-06 ; scaled +CL-_ OE_ 1 0.00279415 5.81625e-06 ; scaled +CL- OW 1 0.0060113 1.678182e-05 +CL-_ OW 1 0.00425063 1.18665e-05 ; scaled +CL- OW_ 1 0.00425063 1.18665e-05 ; scaled +CL-_ OW_ 1 0.00300565 8.39091e-06 ; scaled +CL- N 1 0.0057998 1.345234e-05 +CL-_ N 1 0.00410108 9.51224e-06 ; scaled +CL- N_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ N_ 1 0.0028999 6.72617e-06 ; scaled +CL- NT 1 0.0057998 1.345234e-05 +CL-_ NT 1 0.00410108 9.51224e-06 ; scaled +CL- NT_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NT_ 1 0.0028999 6.72617e-06 ; scaled +CL- NL 1 0.0057998 1.345234e-05 +CL-_ NL 1 0.00410108 9.51224e-06 ; scaled +CL- NL_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NL_ 1 0.0028999 6.72617e-06 ; scaled +CL- NR 1 0.0057998 1.345234e-05 +CL-_ NR 1 0.00410108 9.51224e-06 ; scaled +CL- NR_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NR_ 1 0.0028999 6.72617e-06 ; scaled +CL- NZ 1 0.0057998 1.345234e-05 +CL-_ NZ 1 0.00410108 9.51224e-06 ; scaled +CL- NZ_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NZ_ 1 0.0028999 6.72617e-06 ; scaled +CL- NE 1 0.0057998 1.345234e-05 +CL-_ NE 1 0.00410108 9.51224e-06 ; scaled +CL- NE_ 1 0.00410108 9.51224e-06 ; scaled +CL-_ NE_ 1 0.0028999 6.72617e-06 ; scaled +CL- C 1 0.00568465 1.899458e-05 +CL-_ C 1 0.00401965 1.34312e-05 ; scaled +CL- C_ 1 0.00401965 1.34312e-05 ; scaled +CL-_ C_ 1 0.00284233 9.49729e-06 ; scaled +CL- CH0 1 0.00568465 1.899458e-05 +CL-_ CH0 1 0.00401965 1.34312e-05 ; scaled +CL- CH0_ 1 0.00401965 1.34312e-05 ; scaled +CL-_ CH0_ 1 0.00284233 9.49729e-06 ; scaled +CL- CH1 1 0.0063403 1.998722e-05 +CL-_ CH1 1 0.00448327 1.41331e-05 ; scaled +CL- CH1_ 1 0.00448327 1.41331e-05 ; scaled +CL-_ CH1_ 1 0.00317015 9.99361e-06 ; scaled +CL- CH2 1 0.008075775 2.2516347e-05 +CL-_ CH2 1 0.00571044 1.59215e-05 ; scaled +CL- CH2_ 1 0.00571044 1.59215e-05 ; scaled +CL-_ CH2_ 1 0.00403789 1.12582e-05 ; scaled +CL- CH3 1 0.00972665 2.5392786e-05 +CL-_ CH3 1 0.00687778 1.79554e-05 ; scaled +CL- CH3_ 1 0.00687778 1.79554e-05 ; scaled +CL-_ CH3_ 1 0.00486332 1.26964e-05 ; scaled +CL- CH4 1 0.013489 6.061308e-05 +CL-_ CH4 1 0.00953816 4.28599e-05 ; scaled +CL- CH4_ 1 0.00953816 4.28599e-05 ; scaled +CL-_ CH4_ 1 0.0067445 3.03065e-05 ; scaled +CL- CH2r 1 0.008075775 2.2516347e-05 +CL-_ CH2r 1 0.00571044 1.59215e-05 ; scaled +CL- CH2r_ 1 0.00571044 1.59215e-05 ; scaled +CL-_ CH2r_ 1 0.00403789 1.12582e-05 ; scaled +CL- CR1 1 0.008736125 2.984124e-05 +CL-_ CR1 1 0.00617737 2.11009e-05 ; scaled +CL- CR1_ 1 0.00617737 2.11009e-05 ; scaled +CL-_ CR1_ 1 0.00436806 1.49206e-05 ; scaled +CL- HC 1 0.001081 1.27182e-06 +CL-_ HC 1 0.000764382 8.99313e-07 ; scaled +CL- HC_ 1 0.000764382 8.99313e-07 ; scaled +CL-_ HC_ 1 0.0005405 6.3591e-07 ; scaled +CL- H 1 0 0 +CL-_ H 1 0 0 ; scaled +CL- H_ 1 0 0 ; scaled +CL-_ H_ 1 0 0 ; scaled +CL- DUM 1 0 0 +CL-_ DUM 1 0 0 ; scaled +CL- DUM_ 1 0 0 ; scaled +CL-_ DUM_ 1 0 0 ; scaled +CL- S 1 0.0117406 3.738944e-05 +CL-_ S 1 0.00830186 2.64383e-05 ; scaled +CL- S_ 1 0.00830186 2.64383e-05 ; scaled +CL-_ S_ 1 0.0058703 1.86947e-05 ; scaled +CL- CU1+ 1 0.002402875 7.402406e-07 +CL-_ CU1+ 1 0.00169909 5.23429e-07 ; scaled +CL- CU1+_ 1 0.00169909 5.23429e-07 ; scaled +CL-_ CU1+_ 1 0.00120144 3.7012e-07 ; scaled +CL- CU2+ 1 0.002402875 7.402406e-07 +CL-_ CU2+ 1 0.00169909 5.23429e-07 ; scaled +CL- CU2+_ 1 0.00169909 5.23429e-07 ; scaled +CL-_ CU2+_ 1 0.00120144 3.7012e-07 ; scaled +CL- FE 1 0 0 +CL-_ FE 1 0 0 ; scaled +CL- FE_ 1 0 0 ; scaled +CL-_ FE_ 1 0 0 ; scaled +CL- ZN2+ 1 0.002402875 1.0046344e-06 +CL-_ ZN2+ 1 0.00169909 7.10384e-07 ; scaled +CL- ZN2+_ 1 0.00169909 7.10384e-07 ; scaled +CL-_ ZN2+_ 1 0.00120144 5.02317e-07 ; scaled +CL- MG2+ 1 0.0009494 6.036492e-07 +CL-_ MG2+ 1 0.000671327 4.26844e-07 ; scaled +CL- MG2+_ 1 0.000671327 4.26844e-07 ; scaled +CL-_ MG2+_ 1 0.0004747 3.01825e-07 ; scaled +CL- CA2+ 1 0.00372475 7.296938e-06 +CL-_ CA2+ 1 0.0026338 5.15971e-06 ; scaled +CL- CA2+_ 1 0.0026338 5.15971e-06 ; scaled +CL-_ CA2+_ 1 0.00186238 3.64847e-06 ; scaled +CL- P 1 0.0142645 4.871174e-05 +CL-_ P 1 0.0100865 3.44444e-05 ; scaled +CL- P_ 1 0.0100865 3.44444e-05 ; scaled +CL-_ P_ 1 0.00713225 2.43559e-05 ; scaled +CL- AR 1 0.009300125 3.244692e-05 +CL-_ AR 1 0.00657618 2.29434e-05 ; scaled +CL- AR_ 1 0.00657618 2.29434e-05 ; scaled +CL-_ AR_ 1 0.00465006 1.62235e-05 ; scaled +CL- F 1 0.0040326 9.018548e-06 +CL-_ F 1 0.00285148 6.37708e-06 ; scaled +CL- F_ 1 0.00285148 6.37708e-06 ; scaled +CL-_ F_ 1 0.0020163 4.50927e-06 ; scaled +CL- CL 1 0.01100035 4.043974e-05 +CL-_ CL 1 0.00777842 2.85952e-05 ; scaled +CL- CL_ 1 0.00777842 2.85952e-05 ; scaled +CL-_ CL_ 1 0.00550018 2.02199e-05 ; scaled +CL- BR 1 0.01954025 8.367128e-05 +CL-_ BR 1 0.013817 5.91645e-05 ; scaled +CL- BR_ 1 0.013817 5.91645e-05 ; scaled +CL-_ BR_ 1 0.00977012 4.18356e-05 ; scaled +CL- CMet 1 0.011069675 4.5496e-05 +CL-_ CMet 1 0.00782744 3.21705e-05 ; scaled +CL- CMet_ 1 0.00782744 3.21705e-05 ; scaled +CL-_ CMet_ 1 0.00553484 2.2748e-05 ; scaled +CL- OMet 1 0.0055883 1.57685e-05 +CL-_ OMet 1 0.00395152 1.115e-05 ; scaled +CL- OMet_ 1 0.00395152 1.115e-05 ; scaled +CL-_ OMet_ 1 0.00279415 7.88425e-06 ; scaled +CL- NA+ 1 0.0009974575 1.4993e-06 +CL-_ NA+ 1 0.000705309 1.06017e-06 ; scaled +CL- NA+_ 1 0.000705309 1.06017e-06 ; scaled +CL-_ NA+_ 1 0.000498729 7.4965e-07 ; scaled +CL- CL- 1 0.01380625 0.0001069156 +CL-_ CL- 1 0.00976249 7.56007e-05 ; scaled +CL- CL-_ 1 0.00976249 7.56007e-05 ; scaled +CL-_ CL-_ 1 0.00690313 5.34578e-05 ; scaled +CChl O 1 0.0024394475 1.7359776e-06 +CChl_ O 1 0.00172495 1.22752e-06 ; scaled +CChl O_ 1 0.00172495 1.22752e-06 ; scaled +CChl_ O_ 1 0.00121972 8.67989e-07 ; scaled +CChl OM 1 0.0024394475 1.7359776e-06 +CChl_ OM 1 0.00172495 1.22752e-06 ; scaled +CChl OM_ 1 0.00172495 1.22752e-06 ; scaled +CChl_ OM_ 1 0.00121972 8.67989e-07 ; scaled +CChl OA 1 0.0024394475 2.268e-06 +CChl_ OA 1 0.00172495 1.60372e-06 ; scaled +CChl OA_ 1 0.00172495 1.60372e-06 ; scaled +CChl_ OA_ 1 0.00121972 1.134e-06 ; scaled +CChl OE 1 0.0024394475 2.268e-06 +CChl_ OE 1 0.00172495 1.60372e-06 ; scaled +CChl OE_ 1 0.00172495 1.60372e-06 ; scaled +CChl_ OE_ 1 0.00121972 1.134e-06 ; scaled +CChl OW 1 0.0026240987 3.271968e-06 +CChl_ OW 1 0.00185552 2.31363e-06 ; scaled +CChl OW_ 1 0.00185552 2.31363e-06 ; scaled +CChl_ OW_ 1 0.00131205 1.63598e-06 ; scaled +CChl N 1 0.0025317731 2.622816e-06 +CChl_ N 1 0.00179023 1.85461e-06 ; scaled +CChl N_ 1 0.00179023 1.85461e-06 ; scaled +CChl_ N_ 1 0.00126589 1.31141e-06 ; scaled +CChl NT 1 0.0025317731 2.622816e-06 +CChl_ NT 1 0.00179023 1.85461e-06 ; scaled +CChl NT_ 1 0.00179023 1.85461e-06 ; scaled +CChl_ NT_ 1 0.00126589 1.31141e-06 ; scaled +CChl NL 1 0.0025317731 2.622816e-06 +CChl_ NL 1 0.00179023 1.85461e-06 ; scaled +CChl NL_ 1 0.00179023 1.85461e-06 ; scaled +CChl_ NL_ 1 0.00126589 1.31141e-06 ; scaled +CChl NR 1 0.0025317731 2.622816e-06 +CChl_ NR 1 0.00179023 1.85461e-06 ; scaled +CChl NR_ 1 0.00179023 1.85461e-06 ; scaled +CChl_ NR_ 1 0.00126589 1.31141e-06 ; scaled +CChl NZ 1 0.0025317731 2.622816e-06 +CChl_ NZ 1 0.00179023 1.85461e-06 ; scaled +CChl NZ_ 1 0.00179023 1.85461e-06 ; scaled +CChl_ NZ_ 1 0.00126589 1.31141e-06 ; scaled +CChl NE 1 0.0025317731 2.622816e-06 +CChl_ NE 1 0.00179023 1.85461e-06 ; scaled +CChl NE_ 1 0.00179023 1.85461e-06 ; scaled +CChl_ NE_ 1 0.00126589 1.31141e-06 ; scaled +CChl C 1 0.002481507 3.703392e-06 +CChl_ C 1 0.00175469 2.61869e-06 ; scaled +CChl C_ 1 0.00175469 2.61869e-06 ; scaled +CChl_ C_ 1 0.00124075 1.8517e-06 ; scaled +CChl CH0 1 0.002481507 3.703392e-06 +CChl_ CH0 1 0.00175469 2.61869e-06 ; scaled +CChl CH0_ 1 0.00175469 2.61869e-06 ; scaled +CChl_ CH0_ 1 0.00124075 1.8517e-06 ; scaled +CChl CH1 1 0.0027677163 3.896928e-06 +CChl_ CH1 1 0.00195707 2.75554e-06 ; scaled +CChl CH1_ 1 0.00195707 2.75554e-06 ; scaled +CChl_ CH1_ 1 0.00138386 1.94846e-06 ; scaled +CChl CH2 1 0.0035252992 4.3900343e-06 +CChl_ CH2 1 0.00249276 3.10422e-06 ; scaled +CChl CH2_ 1 0.00249276 3.10422e-06 ; scaled +CChl_ CH2_ 1 0.00176265 2.19502e-06 ; scaled +CChl CH3 1 0.0042459518 4.9508565e-06 +CChl_ CH3 1 0.00300234 3.50078e-06 ; scaled +CChl CH3_ 1 0.00300234 3.50078e-06 ; scaled +CChl_ CH3_ 1 0.00212298 2.47543e-06 ; scaled +CChl CH4 1 0.0058883216 1.1817792e-05 +CChl_ CH4 1 0.00416367 8.35644e-06 ; scaled +CChl CH4_ 1 0.00416367 8.35644e-06 ; scaled +CChl_ CH4_ 1 0.00294416 5.9089e-06 ; scaled +CChl CH2r 1 0.0035252992 4.3900343e-06 +CChl_ CH2r 1 0.00249276 3.10422e-06 ; scaled +CChl CH2r_ 1 0.00249276 3.10422e-06 ; scaled +CChl_ CH2r_ 1 0.00176265 2.19502e-06 ; scaled +CChl CR1 1 0.0038135602 5.818176e-06 +CChl_ CR1 1 0.00269659 4.11407e-06 ; scaled +CChl CR1_ 1 0.00269659 4.11407e-06 ; scaled +CChl_ CR1_ 1 0.00190678 2.90909e-06 ; scaled +CChl HC 1 0.0004718864 2.47968e-07 +CChl_ HC 1 0.000333674 1.7534e-07 ; scaled +CChl HC_ 1 0.000333674 1.7534e-07 ; scaled +CChl_ HC_ 1 0.000235943 1.23984e-07 ; scaled +CChl H 1 0 0 +CChl_ H 1 0 0 ; scaled +CChl H_ 1 0 0 ; scaled +CChl_ H_ 1 0 0 ; scaled +CChl DUM 1 0 0 +CChl_ DUM 1 0 0 ; scaled +CChl DUM_ 1 0 0 ; scaled +CChl_ DUM_ 1 0 0 ; scaled +CChl S 1 0.0051250966 7.289856e-06 +CChl_ S 1 0.00362399 5.15471e-06 ; scaled +CChl S_ 1 0.00362399 5.15471e-06 ; scaled +CChl_ S_ 1 0.00256255 3.64493e-06 ; scaled +CChl CU1+ 1 0.0010489214 1.4432544e-07 +CChl_ CU1+ 1 0.000741699 1.02053e-07 ; scaled +CChl CU1+_ 1 0.000741699 1.02053e-07 ; scaled +CChl_ CU1+_ 1 0.000524461 7.21627e-08 ; scaled +CChl CU2+ 1 0.0010489214 1.4432544e-07 +CChl_ CU2+ 1 0.000741699 1.02053e-07 ; scaled +CChl CU2+_ 1 0.000741699 1.02053e-07 ; scaled +CChl_ CU2+_ 1 0.000524461 7.21627e-08 ; scaled +CChl FE 1 0 0 +CChl_ FE 1 0 0 ; scaled +CChl FE_ 1 0 0 ; scaled +CChl_ FE_ 1 0 0 ; scaled +CChl ZN2+ 1 0.0010489214 1.9587456e-07 +CChl_ ZN2+ 1 0.000741699 1.38504e-07 ; scaled +CChl ZN2+_ 1 0.000741699 1.38504e-07 ; scaled +CChl_ ZN2+_ 1 0.000524461 9.79373e-08 ; scaled +CChl MG2+ 1 0.00041443936 1.1769408e-07 +CChl_ MG2+ 1 0.000293053 8.32223e-08 ; scaled +CChl MG2+_ 1 0.000293053 8.32223e-08 ; scaled +CChl_ MG2+_ 1 0.00020722 5.8847e-08 ; scaled +CChl CA2+ 1 0.0016259564 1.4226912e-06 +CChl_ CA2+ 1 0.00114972 1.00599e-06 ; scaled +CChl CA2+_ 1 0.00114972 1.00599e-06 ; scaled +CChl_ CA2+_ 1 0.000812978 7.11346e-07 ; scaled +CChl P 1 0.0062268488 9.497376e-06 +CChl_ P 1 0.00440305 6.71566e-06 ; scaled +CChl P_ 1 0.00440305 6.71566e-06 ; scaled +CChl_ P_ 1 0.00311342 4.74869e-06 ; scaled +CChl AR 1 0.0040597618 6.326208e-06 +CChl_ AR 1 0.00287069 4.4733e-06 ; scaled +CChl AR_ 1 0.00287069 4.4733e-06 ; scaled +CChl_ AR_ 1 0.00202988 3.1631e-06 ; scaled +CChl F 1 0.0017603414 1.7583552e-06 +CChl_ F 1 0.00124475 1.24334e-06 ; scaled +CChl F_ 1 0.00124475 1.24334e-06 ; scaled +CChl_ F_ 1 0.000880171 8.79178e-07 ; scaled +CChl CL 1 0.004801957 7.884576e-06 +CChl_ CL 1 0.0033955 5.57524e-06 ; scaled +CChl CL_ 1 0.0033955 5.57524e-06 ; scaled +CChl_ CL_ 1 0.00240098 3.94229e-06 ; scaled +CChl BR 1 0.0085298596 1.6313472e-05 +CChl_ BR 1 0.00603152 1.15354e-05 ; scaled +CChl BR_ 1 0.00603152 1.15354e-05 ; scaled +CChl_ BR_ 1 0.00426493 8.15674e-06 ; scaled +CChl CMet 1 0.0048322193 8.8704e-06 +CChl_ CMet 1 0.0034169 6.27232e-06 ; scaled +CChl CMet_ 1 0.0034169 6.27232e-06 ; scaled +CChl_ CMet_ 1 0.00241611 4.4352e-06 ; scaled +CChl OMet 1 0.0024394475 3.0744e-06 +CChl_ OMet 1 0.00172495 2.17393e-06 ; scaled +CChl OMet_ 1 0.00172495 2.17393e-06 ; scaled +CChl_ OMet_ 1 0.00121972 1.5372e-06 ; scaled +CChl NA+ 1 0.00043541779 2.9232e-07 +CChl_ NA+ 1 0.000307887 2.06701e-07 ; scaled +CChl NA+_ 1 0.000307887 2.06701e-07 ; scaled +CChl_ NA+_ 1 0.000217709 1.4616e-07 ; scaled +CChl CL- 1 0.00602681 2.084544e-05 +CChl_ CL- 1 0.0042616 1.474e-05 ; scaled +CChl CL-_ 1 0.0042616 1.474e-05 ; scaled +CChl_ CL-_ 1 0.0030134 1.04227e-05 ; scaled +CChl CChl 1 0.0026308693 4.064256e-06 +CChl_ CChl 1 0.00186031 2.87386e-06 ; scaled +CChl CChl_ 1 0.00186031 2.87386e-06 ; scaled +CChl_ CChl_ 1 0.00131543 2.03213e-06 ; scaled +CLChl O 1 0.004334666 3.1947671e-06 +CLChl_ O 1 0.00306507 2.25904e-06 ; scaled +CLChl O_ 1 0.00306507 2.25904e-06 ; scaled +CLChl_ O_ 1 0.00216733 1.59738e-06 ; scaled +CLChl OM 1 0.004334666 3.1947671e-06 +CLChl_ OM 1 0.00306507 2.25904e-06 ; scaled +CLChl OM_ 1 0.00306507 2.25904e-06 ; scaled +CLChl_ OM_ 1 0.00216733 1.59738e-06 ; scaled +CLChl OA 1 0.004334666 4.1738625e-06 +CLChl_ OA 1 0.00306507 2.95137e-06 ; scaled +CLChl OA_ 1 0.00306507 2.95137e-06 ; scaled +CLChl_ OA_ 1 0.00216733 2.08693e-06 ; scaled +CLChl OE 1 0.004334666 4.1738625e-06 +CLChl_ OE 1 0.00306507 2.95137e-06 ; scaled +CLChl OE_ 1 0.00306507 2.95137e-06 ; scaled +CLChl_ OE_ 1 0.00216733 2.08693e-06 ; scaled +CLChl OW 1 0.0046627736 6.0214923e-06 +CLChl_ OW 1 0.00329708 4.25784e-06 ; scaled +CLChl OW_ 1 0.00329708 4.25784e-06 ; scaled +CLChl_ OW_ 1 0.00233139 3.01075e-06 ; scaled +CLChl N 1 0.0044987198 4.8268401e-06 +CLChl_ N 1 0.00318108 3.41309e-06 ; scaled +CLChl N_ 1 0.00318108 3.41309e-06 ; scaled +CLChl_ N_ 1 0.00224936 2.41342e-06 ; scaled +CLChl NT 1 0.0044987198 4.8268401e-06 +CLChl_ NT 1 0.00318108 3.41309e-06 ; scaled +CLChl NT_ 1 0.00318108 3.41309e-06 ; scaled +CLChl_ NT_ 1 0.00224936 2.41342e-06 ; scaled +CLChl NL 1 0.0044987198 4.8268401e-06 +CLChl_ NL 1 0.00318108 3.41309e-06 ; scaled +CLChl NL_ 1 0.00318108 3.41309e-06 ; scaled +CLChl_ NL_ 1 0.00224936 2.41342e-06 ; scaled +CLChl NR 1 0.0044987198 4.8268401e-06 +CLChl_ NR 1 0.00318108 3.41309e-06 ; scaled +CLChl NR_ 1 0.00318108 3.41309e-06 ; scaled +CLChl_ NR_ 1 0.00224936 2.41342e-06 ; scaled +CLChl NZ 1 0.0044987198 4.8268401e-06 +CLChl_ NZ 1 0.00318108 3.41309e-06 ; scaled +CLChl NZ_ 1 0.00318108 3.41309e-06 ; scaled +CLChl_ NZ_ 1 0.00224936 2.41342e-06 ; scaled +CLChl NE 1 0.0044987198 4.8268401e-06 +CLChl_ NE 1 0.00318108 3.41309e-06 ; scaled +CLChl NE_ 1 0.00318108 3.41309e-06 ; scaled +CLChl_ NE_ 1 0.00224936 2.41342e-06 ; scaled +CLChl C 1 0.0044094016 6.8154537e-06 +CLChl_ C 1 0.00311792 4.81925e-06 ; scaled +CLChl C_ 1 0.00311792 4.81925e-06 ; scaled +CLChl_ C_ 1 0.0022047 3.40773e-06 ; scaled +CLChl CH0 1 0.0044094016 6.8154537e-06 +CLChl_ CH0 1 0.00311792 4.81925e-06 ; scaled +CLChl CH0_ 1 0.00311792 4.81925e-06 ; scaled +CLChl_ CH0_ 1 0.0022047 3.40773e-06 ; scaled +CLChl CH1 1 0.0049179684 7.1716233e-06 +CLChl_ CH1 1 0.00347753 5.0711e-06 ; scaled +CLChl CH1_ 1 0.00347753 5.0711e-06 ; scaled +CLChl_ CH1_ 1 0.00245898 3.58581e-06 ; scaled +CLChl CH2 1 0.0062641209 8.0791004e-06 +CLChl_ CH2 1 0.0044294 5.71279e-06 ; scaled +CLChl CH2_ 1 0.0044294 5.71279e-06 ; scaled +CLChl_ CH2_ 1 0.00313206 4.03955e-06 ; scaled +CLChl CH3 1 0.007544652 9.1111968e-06 +CLChl_ CH3 1 0.00533487 6.44259e-06 ; scaled +CLChl CH3_ 1 0.00533487 6.44259e-06 ; scaled +CLChl_ CH3_ 1 0.00377233 4.5556e-06 ; scaled +CLChl CH4 1 0.010462987 2.1748606e-05 +CLChl_ CH4 1 0.00739845 1.53786e-05 ; scaled +CLChl CH4_ 1 0.00739845 1.53786e-05 ; scaled +CLChl_ CH4_ 1 0.00523149 1.08743e-05 ; scaled +CLChl CH2r 1 0.0062641209 8.0791004e-06 +CLChl_ CH2r 1 0.0044294 5.71279e-06 ; scaled +CLChl CH2r_ 1 0.0044294 5.71279e-06 ; scaled +CLChl_ CH2r_ 1 0.00313206 4.03955e-06 ; scaled +CLChl CR1 1 0.0067763334 1.0707349e-05 +CLChl_ CR1 1 0.00479159 7.57124e-06 ; scaled +CLChl CR1_ 1 0.00479159 7.57124e-06 ; scaled +CLChl_ CR1_ 1 0.00338817 5.35367e-06 ; scaled +CLChl HC 1 0.0008384972 4.563423e-07 +CLChl_ HC 1 0.000592907 3.22683e-07 ; scaled +CLChl HC_ 1 0.000592907 3.22683e-07 ; scaled +CLChl_ HC_ 1 0.000419249 2.28171e-07 ; scaled +CLChl H 1 0 0 +CLChl_ H 1 0 0 ; scaled +CLChl H_ 1 0 0 ; scaled +CLChl_ H_ 1 0 0 ; scaled +CLChl DUM 1 0 0 +CLChl_ DUM 1 0 0 ; scaled +CLChl DUM_ 1 0 0 ; scaled +CLChl_ DUM_ 1 0 0 ; scaled +CLChl S 1 0.0091068087 1.3415722e-05 +CLChl_ S 1 0.00643949 9.48635e-06 ; scaled +CLChl S_ 1 0.00643949 9.48635e-06 ; scaled +CLChl_ S_ 1 0.0045534 6.70786e-06 ; scaled +CLChl CU1+ 1 0.0018638335 2.6560606e-07 +CLChl_ CU1+ 1 0.00131793 1.87812e-07 ; scaled +CLChl CU1+_ 1 0.00131793 1.87812e-07 ; scaled +CLChl_ CU1+_ 1 0.000931917 1.32803e-07 ; scaled +CLChl CU2+ 1 0.0018638335 2.6560606e-07 +CLChl_ CU2+ 1 0.00131793 1.87812e-07 ; scaled +CLChl CU2+_ 1 0.00131793 1.87812e-07 ; scaled +CLChl_ CU2+_ 1 0.000931917 1.32803e-07 ; scaled +CLChl FE 1 0 0 +CLChl_ FE 1 0 0 ; scaled +CLChl FE_ 1 0 0 ; scaled +CLChl_ FE_ 1 0 0 ; scaled +CLChl ZN2+ 1 0.0018638335 3.6047332e-07 +CLChl_ ZN2+ 1 0.00131793 2.54893e-07 ; scaled +CLChl ZN2+_ 1 0.00131793 2.54893e-07 ; scaled +CLChl_ ZN2+_ 1 0.000931917 1.80237e-07 ; scaled +CLChl MG2+ 1 0.00073641928 2.1659564e-07 +CLChl_ MG2+ 1 0.000520727 1.53156e-07 ; scaled +CLChl MG2+_ 1 0.000520727 1.53156e-07 ; scaled +CLChl_ MG2+_ 1 0.00036821 1.08298e-07 ; scaled +CLChl CA2+ 1 0.0028891697 2.6182176e-06 +CLChl_ CA2+ 1 0.00204295 1.85136e-06 ; scaled +CLChl CA2+_ 1 0.00204295 1.85136e-06 ; scaled +CLChl_ CA2+_ 1 0.00144458 1.30911e-06 ; scaled +CLChl P 1 0.011064517 1.7478281e-05 +CLChl_ P 1 0.0078238 1.2359e-05 ; scaled +CLChl P_ 1 0.0078238 1.2359e-05 ; scaled +CLChl_ P_ 1 0.00553226 8.73914e-06 ; scaled +CLChl AR 1 0.0072138101 1.1642294e-05 +CLChl_ AR 1 0.00510093 8.23235e-06 ; scaled +CLChl AR_ 1 0.00510093 8.23235e-06 ; scaled +CLChl_ AR_ 1 0.00360691 5.82115e-06 ; scaled +CLChl F 1 0.0031279591 3.2359492e-06 +CLChl_ F 1 0.0022118 2.28816e-06 ; scaled +CLChl F_ 1 0.0022118 2.28816e-06 ; scaled +CLChl_ F_ 1 0.00156398 1.61797e-06 ; scaled +CLChl CL 1 0.0085326204 1.4510201e-05 +CLChl_ CL 1 0.00603347 1.02603e-05 ; scaled +CLChl CL_ 1 0.00603347 1.02603e-05 ; scaled +CLChl_ CL_ 1 0.00426631 7.2551e-06 ; scaled +CLChl BR 1 0.015156748 3.0022129e-05 +CLChl_ BR 1 0.0107174 2.12289e-05 ; scaled +CLChl BR_ 1 0.0107174 2.12289e-05 ; scaled +CLChl_ BR_ 1 0.00757837 1.50111e-05 ; scaled +CLChl CMet 1 0.0085863936 1.632444e-05 +CLChl_ CMet 1 0.0060715 1.15431e-05 ; scaled +CLChl CMet_ 1 0.0060715 1.15431e-05 ; scaled +CLChl_ CMet_ 1 0.0042932 8.16222e-06 ; scaled +CLChl OMet 1 0.004334666 5.6579025e-06 +CLChl_ OMet 1 0.00306507 4.00074e-06 ; scaled +CLChl OMet_ 1 0.00306507 4.00074e-06 ; scaled +CLChl_ OMet_ 1 0.00216733 2.82895e-06 ; scaled +CLChl NA+ 1 0.00077369595 5.379645e-07 +CLChl_ NA+ 1 0.000547086 3.80398e-07 ; scaled +CLChl NA+_ 1 0.000547086 3.80398e-07 ; scaled +CLChl_ NA+_ 1 0.000386848 2.68982e-07 ; scaled +CLChl CL- 1 0.010709067 3.8362434e-05 +CLChl_ CL- 1 0.00757245 2.71263e-05 ; scaled +CLChl CL-_ 1 0.00757245 2.71263e-05 ; scaled +CLChl_ CL-_ 1 0.00535453 1.91812e-05 ; scaled +CLChl CChl 1 0.0046754 7.4813e-06 +CLChl_ CChl 1 0.00330601 5.29008e-06 ; scaled +CLChl CChl_ 1 0.00330601 5.29008e-06 ; scaled +CLChl_ CChl_ 1 0.0023377 3.74065e-06 ; scaled +CLChl CLChl 1 0.0083066819 1.3764842e-05 +CLChl_ CLChl 1 0.00587371 9.73321e-06 ; scaled +CLChl CLChl_ 1 0.00587371 9.73321e-06 ; scaled +CLChl_ CLChl_ 1 0.00415334 6.88242e-06 ; scaled +HChl O 1 0.0002920184 5.6465771e-08 +HChl_ O 1 0.000206488 3.99273e-08 ; scaled +HChl O_ 1 0.000206488 3.99273e-08 ; scaled +HChl_ O_ 1 0.000146009 2.82329e-08 ; scaled +HChl OM 1 0.0002920184 5.6465771e-08 +HChl_ OM 1 0.000206488 3.99273e-08 ; scaled +HChl OM_ 1 0.000206488 3.99273e-08 ; scaled +HChl_ OM_ 1 0.000146009 2.82329e-08 ; scaled +HChl OA 1 0.0002920184 7.377075e-08 +HChl_ OA 1 0.000206488 5.21638e-08 ; scaled +HChl OA_ 1 0.000206488 5.21638e-08 ; scaled +HChl_ OA_ 1 0.000146009 3.68854e-08 ; scaled +HChl OE 1 0.0002920184 7.377075e-08 +HChl_ OE 1 0.000206488 5.21638e-08 ; scaled +HChl OE_ 1 0.000206488 5.21638e-08 ; scaled +HChl_ OE_ 1 0.000146009 3.68854e-08 ; scaled +HChl OW 1 0.0003141224 1.064266e-07 +HChl_ OW 1 0.000222118 7.5255e-08 ; scaled +HChl OW_ 1 0.000222118 7.5255e-08 ; scaled +HChl_ OW_ 1 0.000157061 5.32133e-08 ; scaled +HChl N 1 0.0003030704 8.5311774e-08 +HChl_ N 1 0.000214303 6.03245e-08 ; scaled +HChl N_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ N_ 1 0.000151535 4.26559e-08 ; scaled +HChl NT 1 0.0003030704 8.5311774e-08 +HChl_ NT 1 0.000214303 6.03245e-08 ; scaled +HChl NT_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NT_ 1 0.000151535 4.26559e-08 ; scaled +HChl NL 1 0.0003030704 8.5311774e-08 +HChl_ NL 1 0.000214303 6.03245e-08 ; scaled +HChl NL_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NL_ 1 0.000151535 4.26559e-08 ; scaled +HChl NR 1 0.0003030704 8.5311774e-08 +HChl_ NR 1 0.000214303 6.03245e-08 ; scaled +HChl NR_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NR_ 1 0.000151535 4.26559e-08 ; scaled +HChl NZ 1 0.0003030704 8.5311774e-08 +HChl_ NZ 1 0.000214303 6.03245e-08 ; scaled +HChl NZ_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NZ_ 1 0.000151535 4.26559e-08 ; scaled +HChl NE 1 0.0003030704 8.5311774e-08 +HChl_ NE 1 0.000214303 6.03245e-08 ; scaled +HChl NE_ 1 0.000214303 6.03245e-08 ; scaled +HChl_ NE_ 1 0.000151535 4.26559e-08 ; scaled +HChl C 1 0.0002970532 1.2045944e-07 +HChl_ C 1 0.000210048 8.51777e-08 ; scaled +HChl C_ 1 0.000210048 8.51777e-08 ; scaled +HChl_ C_ 1 0.000148527 6.02297e-08 ; scaled +HChl CH0 1 0.0002970532 1.2045944e-07 +HChl_ CH0 1 0.000210048 8.51777e-08 ; scaled +HChl CH0_ 1 0.000210048 8.51777e-08 ; scaled +HChl_ CH0_ 1 0.000148527 6.02297e-08 ; scaled +HChl CH1 1 0.0003313144 1.2675454e-07 +HChl_ CH1 1 0.000234275 8.9629e-08 ; scaled +HChl CH1_ 1 0.000234275 8.9629e-08 ; scaled +HChl_ CH1_ 1 0.000165657 6.33773e-08 ; scaled +HChl CH2 1 0.0004220022 1.4279371e-07 +HChl_ CH2 1 0.000298401 1.0097e-07 ; scaled +HChl CH2_ 1 0.000298401 1.0097e-07 ; scaled +HChl_ CH2_ 1 0.000211001 7.13969e-08 ; scaled +HChl CH3 1 0.0005082692 1.6103545e-07 +HChl_ CH3 1 0.000359401 1.13869e-07 ; scaled +HChl CH3_ 1 0.000359401 1.13869e-07 ; scaled +HChl_ CH3_ 1 0.000254135 8.05177e-08 ; scaled +HChl CH4 1 0.000704872 3.8439479e-07 +HChl_ CH4 1 0.00049842 2.71808e-07 ; scaled +HChl CH4_ 1 0.00049842 2.71808e-07 ; scaled +HChl_ CH4_ 1 0.000352436 1.92197e-07 ; scaled +HChl CH2r 1 0.0004220022 1.4279371e-07 +HChl_ CH2r 1 0.000298401 1.0097e-07 ; scaled +HChl CH2r_ 1 0.000298401 1.0097e-07 ; scaled +HChl_ CH2r_ 1 0.000211001 7.13969e-08 ; scaled +HChl CR1 1 0.000456509 1.8924656e-07 +HChl_ CR1 1 0.000322801 1.33818e-07 ; scaled +HChl CR1_ 1 0.000322801 1.33818e-07 ; scaled +HChl_ CR1_ 1 0.000228255 9.46233e-08 ; scaled +HChl HC 1 5.6488e-05 8.065602e-09 +HChl_ HC 1 3.9943e-05 5.70324e-09 ; scaled +HChl HC_ 1 3.9943e-05 5.70324e-09 ; scaled +HChl_ HC_ 1 2.8244e-05 4.0328e-09 ; scaled +HChl H 1 0 0 +HChl_ H 1 0 0 ; scaled +HChl H_ 1 0 0 ; scaled +HChl_ H_ 1 0 0 ; scaled +HChl DUM 1 0 0 +HChl_ DUM 1 0 0 ; scaled +HChl DUM_ 1 0 0 ; scaled +HChl_ DUM_ 1 0 0 ; scaled +HChl S 1 0.0006135088 2.3711558e-07 +HChl_ S 1 0.000433816 1.67666e-07 ; scaled +HChl S_ 1 0.000433816 1.67666e-07 ; scaled +HChl_ S_ 1 0.000306754 1.18558e-07 ; scaled +HChl CU1+ 1 0.000125563 4.6944427e-09 +HChl_ CU1+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU1+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU1+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl CU2+ 1 0.000125563 4.6944427e-09 +HChl_ CU2+ 1 8.87864e-05 3.31947e-09 ; scaled +HChl CU2+_ 1 8.87864e-05 3.31947e-09 ; scaled +HChl_ CU2+_ 1 6.27815e-05 2.34722e-09 ; scaled +HChl FE 1 0 0 +HChl_ FE 1 0 0 ; scaled +HChl FE_ 1 0 0 ; scaled +HChl_ FE_ 1 0 0 ; scaled +HChl ZN2+ 1 0.000125563 6.3711698e-09 +HChl_ ZN2+ 1 8.87864e-05 4.5051e-09 ; scaled +HChl ZN2+_ 1 8.87864e-05 4.5051e-09 ; scaled +HChl_ ZN2+_ 1 6.27815e-05 3.18558e-09 ; scaled +HChl MG2+ 1 4.96112e-05 3.8282101e-09 +HChl_ MG2+ 1 3.50804e-05 2.70695e-09 ; scaled +HChl MG2+_ 1 3.50804e-05 2.70695e-09 ; scaled +HChl_ MG2+_ 1 2.48056e-05 1.91411e-09 ; scaled +HChl CA2+ 1 0.000194638 4.6275572e-08 +HChl_ CA2+ 1 0.00013763 3.27218e-08 ; scaled +HChl CA2+_ 1 0.00013763 3.27218e-08 ; scaled +HChl_ CA2+_ 1 9.7319e-05 2.31378e-08 ; scaled +HChl P 1 0.000745396 3.0891911e-07 +HChl_ P 1 0.000527075 2.18439e-07 ; scaled +HChl P_ 1 0.000527075 2.18439e-07 ; scaled +HChl_ P_ 1 0.000372698 1.5446e-07 ; scaled +HChl AR 1 0.000485981 2.0577121e-07 +HChl_ AR 1 0.00034364 1.45502e-07 ; scaled +HChl AR_ 1 0.00034364 1.45502e-07 ; scaled +HChl_ AR_ 1 0.000242991 1.02886e-07 ; scaled +HChl F 1 0.0002107248 5.7193643e-08 +HChl_ F 1 0.000149005 4.0442e-08 ; scaled +HChl F_ 1 0.000149005 4.0442e-08 ; scaled +HChl_ F_ 1 0.000105362 2.85968e-08 ; scaled +HChl CL 1 0.0005748268 2.5645991e-07 +HChl_ CL 1 0.000406464 1.81345e-07 ; scaled +HChl CL_ 1 0.000406464 1.81345e-07 ; scaled +HChl_ CL_ 1 0.000287413 1.2823e-07 ; scaled +HChl BR 1 0.001021082 5.3062481e-07 +HChl_ BR 1 0.000722014 3.75208e-07 ; scaled +HChl BR_ 1 0.000722014 3.75208e-07 ; scaled +HChl_ BR_ 1 0.000510541 2.65312e-07 ; scaled +HChl CMet 1 0.0005784494 2.885256e-07 +HChl_ CMet 1 0.000409025 2.04018e-07 ; scaled +HChl CMet_ 1 0.000409025 2.04018e-07 ; scaled +HChl_ CMet_ 1 0.000289225 1.44263e-07 ; scaled +HChl OMet 1 0.0002920184 1.0000035e-07 +HChl_ OMet 1 0.000206488 7.07109e-08 ; scaled +HChl OMet_ 1 0.000206488 7.07109e-08 ; scaled +HChl_ OMet_ 1 0.000146009 5.00002e-08 ; scaled +HChl NA+ 1 5.212246e-05 9.50823e-09 +HChl_ NA+ 1 3.68561e-05 6.72333e-09 ; scaled +HChl NA+_ 1 3.68561e-05 6.72333e-09 ; scaled +HChl_ NA+_ 1 2.60612e-05 4.75412e-09 ; scaled +HChl CL- 1 0.00072145 6.7803516e-07 +HChl_ CL- 1 0.000510142 4.79443e-07 ; scaled +HChl CL-_ 1 0.000510142 4.79443e-07 ; scaled +HChl_ CL-_ 1 0.000360725 3.39018e-07 ; scaled +HChl CChl 1 0.0003622 0.1745e-06 +HChl_ CChl 1 0.000256114 1.2339e-07 ; scaled +HChl CChl_ 1 0.000256114 1.2339e-07 ; scaled +HChl_ CChl_ 1 0.0001811 8.725e-08 ; scaled +HChl CLChl 1 0.0006493 0.3266e-06 +HChl_ CLChl 1 0.000459124 2.30941e-07 ; scaled +HChl CLChl_ 1 0.000459124 2.30941e-07 ; scaled +HChl_ CLChl_ 1 0.00032465 1.633e-07 ; scaled +HChl HChl 1 3.76996e-05 4.2999495e-09 +HChl_ HChl 1 2.66576e-05 3.04052e-09 ; scaled +HChl HChl_ 1 2.66576e-05 3.04052e-09 ; scaled +HChl_ HChl_ 1 1.88498e-05 2.14997e-09 ; scaled +SDmso O 1 0.0048877412 3.9925763e-06 +SDmso_ O 1 0.00345615 2.82318e-06 ; scaled +SDmso O_ 1 0.00345615 2.82318e-06 ; scaled +SDmso_ O_ 1 0.00244387 1.99629e-06 ; scaled +SDmso OM 1 0.0048877412 3.9925763e-06 +SDmso_ OM 1 0.00345615 2.82318e-06 ; scaled +SDmso OM_ 1 0.00345615 2.82318e-06 ; scaled +SDmso_ OM_ 1 0.00244387 1.99629e-06 ; scaled +SDmso OA 1 0.0048877412 5.216175e-06 +SDmso_ OA 1 0.00345615 3.68839e-06 ; scaled +SDmso OA_ 1 0.00345615 3.68839e-06 ; scaled +SDmso_ OA_ 1 0.00244387 2.60809e-06 ; scaled +SDmso OE 1 0.0048877412 5.216175e-06 +SDmso_ OE 1 0.00345615 3.68839e-06 ; scaled +SDmso OE_ 1 0.00345615 3.68839e-06 ; scaled +SDmso_ OE_ 1 0.00244387 2.60809e-06 ; scaled +SDmso OW 1 0.0052577132 7.5252018e-06 +SDmso_ OW 1 0.00371776 5.32112e-06 ; scaled +SDmso OW_ 1 0.00371776 5.32112e-06 ; scaled +SDmso_ OW_ 1 0.00262886 3.7626e-06 ; scaled +SDmso N 1 0.0050727272 6.0322166e-06 +SDmso_ N 1 0.00358696 4.26542e-06 ; scaled +SDmso N_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ N_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NT 1 0.0050727272 6.0322166e-06 +SDmso_ NT 1 0.00358696 4.26542e-06 ; scaled +SDmso NT_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NT_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NL 1 0.0050727272 6.0322166e-06 +SDmso_ NL 1 0.00358696 4.26542e-06 ; scaled +SDmso NL_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NL_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NR 1 0.0050727272 6.0322166e-06 +SDmso_ NR 1 0.00358696 4.26542e-06 ; scaled +SDmso NR_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NR_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NZ 1 0.0050727272 6.0322166e-06 +SDmso_ NZ 1 0.00358696 4.26542e-06 ; scaled +SDmso NZ_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NZ_ 1 0.00253636 3.01611e-06 ; scaled +SDmso NE 1 0.0050727272 6.0322166e-06 +SDmso_ NE 1 0.00358696 4.26542e-06 ; scaled +SDmso NE_ 1 0.00358696 4.26542e-06 ; scaled +SDmso_ NE_ 1 0.00253636 3.01611e-06 ; scaled +SDmso C 1 0.0049720126 8.5174342e-06 +SDmso_ C 1 0.00351574 6.02274e-06 ; scaled +SDmso C_ 1 0.00351574 6.02274e-06 ; scaled +SDmso_ C_ 1 0.00248601 4.25872e-06 ; scaled +SDmso CH0 1 0.0049720126 8.5174342e-06 +SDmso_ CH0 1 0.00351574 6.02274e-06 ; scaled +SDmso CH0_ 1 0.00351574 6.02274e-06 ; scaled +SDmso_ CH0_ 1 0.00248601 4.25872e-06 ; scaled +SDmso CH1 1 0.0055454692 8.9625478e-06 +SDmso_ CH1 1 0.00392124 6.33748e-06 ; scaled +SDmso CH1_ 1 0.00392124 6.33748e-06 ; scaled +SDmso_ CH1_ 1 0.00277273 4.48127e-06 ; scaled +SDmso CH2 1 0.0070633821 1.0096643e-05 +SDmso_ CH2 1 0.00499457 7.1394e-06 ; scaled +SDmso CH2_ 1 0.00499457 7.1394e-06 ; scaled +SDmso_ CH2_ 1 0.00353169 5.04832e-06 ; scaled +SDmso CH3 1 0.0085073006 1.1386479e-05 +SDmso_ CH3 1 0.00601557 8.05146e-06 ; scaled +SDmso CH3_ 1 0.00601557 8.05146e-06 ; scaled +SDmso_ CH3_ 1 0.00425365 5.69324e-06 ; scaled +SDmso CH4 1 0.011797996 2.7179749e-05 +SDmso_ CH4 1 0.00834244 1.9219e-05 ; scaled +SDmso CH4_ 1 0.00834244 1.9219e-05 ; scaled +SDmso_ CH4_ 1 0.005899 1.35899e-05 ; scaled +SDmso CH2r 1 0.0070633821 1.0096643e-05 +SDmso_ CH2r 1 0.00499457 7.1394e-06 ; scaled +SDmso CH2r_ 1 0.00499457 7.1394e-06 ; scaled +SDmso_ CH2r_ 1 0.00353169 5.04832e-06 ; scaled +SDmso CR1 1 0.0076409495 1.3381228e-05 +SDmso_ CR1 1 0.00540297 9.46196e-06 ; scaled +SDmso CR1_ 1 0.00540297 9.46196e-06 ; scaled +SDmso_ CR1_ 1 0.00382047 6.69061e-06 ; scaled +SDmso HC 1 0.000945484 5.703018e-07 +SDmso_ HC 1 0.000668558 4.03264e-07 ; scaled +SDmso HC_ 1 0.000668558 4.03264e-07 ; scaled +SDmso_ HC_ 1 0.000472742 2.85151e-07 ; scaled +SDmso H 1 0 0 +SDmso_ H 1 0 0 ; scaled +SDmso H_ 1 0 0 ; scaled +SDmso_ H_ 1 0 0 ; scaled +SDmso DUM 1 0 0 +SDmso_ DUM 1 0 0 ; scaled +SDmso DUM_ 1 0 0 ; scaled +SDmso_ DUM_ 1 0 0 ; scaled +SDmso S 1 0.010268778 1.6765946e-05 +SDmso_ S 1 0.00726112 1.18553e-05 ; scaled +SDmso S_ 1 0.00726112 1.18553e-05 ; scaled +SDmso_ S_ 1 0.00513439 8.38297e-06 ; scaled +SDmso CU1+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU1+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU1+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU1+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso CU2+ 1 0.0021016465 3.3193419e-07 +SDmso_ CU2+ 1 0.00148609 2.34713e-07 ; scaled +SDmso CU2+_ 1 0.00148609 2.34713e-07 ; scaled +SDmso_ CU2+_ 1 0.00105082 1.65967e-07 ; scaled +SDmso FE 1 0 0 +SDmso_ FE 1 0 0 ; scaled +SDmso FE_ 1 0 0 ; scaled +SDmso_ FE_ 1 0 0 ; scaled +SDmso ZN2+ 1 0.0021016465 4.5049206e-07 +SDmso_ ZN2+ 1 0.00148609 3.18546e-07 ; scaled +SDmso ZN2+_ 1 0.00148609 3.18546e-07 ; scaled +SDmso_ ZN2+_ 1 0.00105082 2.25246e-07 ; scaled +SDmso MG2+ 1 0.0008303816 2.7068471e-07 +SDmso_ MG2+ 1 0.000587168 1.91403e-07 ; scaled +SDmso MG2+_ 1 0.000587168 1.91403e-07 ; scaled +SDmso_ MG2+_ 1 0.000415191 1.35342e-07 ; scaled +SDmso CA2+ 1 0.003257809 3.2720486e-06 +SDmso_ CA2+ 1 0.00230362 2.31369e-06 ; scaled +SDmso CA2+_ 1 0.00230362 2.31369e-06 ; scaled +SDmso_ CA2+_ 1 0.0016289 1.63602e-06 ; scaled +SDmso P 1 0.012476278 2.1843023e-05 +SDmso_ P 1 0.00882206 1.54453e-05 ; scaled +SDmso P_ 1 0.00882206 1.54453e-05 ; scaled +SDmso_ P_ 1 0.00623814 1.09215e-05 ; scaled +SDmso AR 1 0.0081342455 1.4549651e-05 +SDmso_ AR 1 0.00575178 1.02882e-05 ; scaled +SDmso AR_ 1 0.00575178 1.02882e-05 ; scaled +SDmso_ AR_ 1 0.00406712 7.27483e-06 ; scaled +SDmso F 1 0.0035270664 4.0440425e-06 +SDmso_ F 1 0.00249401 2.85957e-06 ; scaled +SDmso F_ 1 0.00249401 2.85957e-06 ; scaled +SDmso_ F_ 1 0.00176353 2.02202e-06 ; scaled +SDmso CL 1 0.0096213274 1.8133743e-05 +SDmso_ CL 1 0.00680331 1.28225e-05 ; scaled +SDmso CL_ 1 0.00680331 1.28225e-05 ; scaled +SDmso_ CL_ 1 0.00481066 9.06687e-06 ; scaled +SDmso BR 1 0.017090651 3.7519367e-05 +SDmso_ BR 1 0.0120849 2.65302e-05 ; scaled +SDmso BR_ 1 0.0120849 2.65302e-05 ; scaled +SDmso_ BR_ 1 0.00854533 1.87597e-05 ; scaled +SDmso CMet 1 0.0096819617 2.040104e-05 +SDmso_ CMet 1 0.00684618 1.44257e-05 ; scaled +SDmso CMet_ 1 0.00684618 1.44257e-05 ; scaled +SDmso_ CMet_ 1 0.00484098 1.02005e-05 ; scaled +SDmso OMet 1 0.0048877412 7.070815e-06 +SDmso_ OMet 1 0.00345615 4.99982e-06 ; scaled +SDmso OMet_ 1 0.00345615 4.99982e-06 ; scaled +SDmso_ OMet_ 1 0.00244387 3.53541e-06 ; scaled +SDmso NA+ 1 0.00087241453 6.72307e-07 +SDmso_ NA+ 1 0.00061689 4.75393e-07 ; scaled +SDmso NA+_ 1 0.00061689 4.75393e-07 ; scaled +SDmso_ NA+_ 1 0.000436207 3.36153e-07 ; scaled +SDmso CL- 1 0.012075475 4.7942444e-05 +SDmso_ CL- 1 0.00853865 3.39004e-05 ; scaled +SDmso CL-_ 1 0.00853865 3.39004e-05 ; scaled +SDmso_ CL-_ 1 0.00603774 2.39712e-05 ; scaled +SDmso CChl 1 0.0052712788 9.3473856e-06 +SDmso_ CChl 1 0.00372736 6.6096e-06 ; scaled +SDmso CChl_ 1 0.00372736 6.6096e-06 ; scaled +SDmso_ CChl_ 1 0.00263564 4.67369e-06 ; scaled +SDmso CLChl 1 0.0093665606 1.720225e-05 +SDmso_ CLChl 1 0.00662316 1.21638e-05 ; scaled +SDmso CLChl_ 1 0.00662316 1.21638e-05 ; scaled +SDmso_ CLChl_ 1 0.00468328 8.60112e-06 ; scaled +SDmso HChl 1 0.0006310078 3.0404041e-07 +SDmso_ HChl 1 0.00044619 2.14989e-07 ; scaled +SDmso HChl_ 1 0.00044619 2.14989e-07 ; scaled +SDmso_ HChl_ 1 0.000315504 1.5202e-07 ; scaled +SDmso SDmso 1 0.010561673 2.149806e-05 +SDmso_ SDmso 1 0.00746823 1.52014e-05 ; scaled +SDmso SDmso_ 1 0.00746823 1.52014e-05 ; scaled +SDmso_ SDmso_ 1 0.00528084 1.0749e-05 ; scaled +CDmso O 1 0.004663258 4.4449982e-06 +CDmso_ O 1 0.00329742 3.14309e-06 ; scaled +CDmso O_ 1 0.00329742 3.14309e-06 ; scaled +CDmso_ O_ 1 0.00233163 2.2225e-06 ; scaled +CDmso OM 1 0.004663258 4.4449982e-06 +CDmso_ OM 1 0.00329742 3.14309e-06 ; scaled +CDmso OM_ 1 0.00329742 3.14309e-06 ; scaled +CDmso_ OM_ 1 0.00233163 2.2225e-06 ; scaled +CDmso OA 1 0.004663258 5.80725e-06 +CDmso_ OA 1 0.00329742 4.10635e-06 ; scaled +CDmso OA_ 1 0.00329742 4.10635e-06 ; scaled +CDmso_ OA_ 1 0.00233163 2.90363e-06 ; scaled +CDmso OE 1 0.004663258 5.80725e-06 +CDmso_ OE 1 0.00329742 4.10635e-06 ; scaled +CDmso OE_ 1 0.00329742 4.10635e-06 ; scaled +CDmso_ OE_ 1 0.00233163 2.90363e-06 ; scaled +CDmso OW 1 0.005016238 8.377926e-06 +CDmso_ OW 1 0.00354702 5.92409e-06 ; scaled +CDmso OW_ 1 0.00354702 5.92409e-06 ; scaled +CDmso_ OW_ 1 0.00250812 4.18896e-06 ; scaled +CDmso N 1 0.004839748 6.715762e-06 +CDmso_ N 1 0.00342222 4.74876e-06 ; scaled +CDmso N_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ N_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NT 1 0.004839748 6.715762e-06 +CDmso_ NT 1 0.00342222 4.74876e-06 ; scaled +CDmso NT_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NT_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NL 1 0.004839748 6.715762e-06 +CDmso_ NL 1 0.00342222 4.74876e-06 ; scaled +CDmso NL_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NL_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NR 1 0.004839748 6.715762e-06 +CDmso_ NR 1 0.00342222 4.74876e-06 ; scaled +CDmso NR_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NR_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NZ 1 0.004839748 6.715762e-06 +CDmso_ NZ 1 0.00342222 4.74876e-06 ; scaled +CDmso NZ_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NZ_ 1 0.00241987 3.35788e-06 ; scaled +CDmso NE 1 0.004839748 6.715762e-06 +CDmso_ NE 1 0.00342222 4.74876e-06 ; scaled +CDmso NE_ 1 0.00342222 4.74876e-06 ; scaled +CDmso_ NE_ 1 0.00241987 3.35788e-06 ; scaled +CDmso C 1 0.004743659 9.482594e-06 +CDmso_ C 1 0.00335427 6.70521e-06 ; scaled +CDmso C_ 1 0.00335427 6.70521e-06 ; scaled +CDmso_ C_ 1 0.00237183 4.7413e-06 ; scaled +CDmso CH0 1 0.004743659 9.482594e-06 +CDmso_ CH0 1 0.00335427 6.70521e-06 ; scaled +CDmso CH0_ 1 0.00335427 6.70521e-06 ; scaled +CDmso_ CH0_ 1 0.00237183 4.7413e-06 ; scaled +CDmso CH1 1 0.005290778 9.978146e-06 +CDmso_ CH1 1 0.00374115 7.05561e-06 ; scaled +CDmso CH1_ 1 0.00374115 7.05561e-06 ; scaled +CDmso_ CH1_ 1 0.00264539 4.98907e-06 ; scaled +CDmso CH2 1 0.0067389765 1.1240753e-05 +CDmso_ CH2 1 0.00476518 7.94841e-06 ; scaled +CDmso CH2_ 1 0.00476518 7.94841e-06 ; scaled +CDmso_ CH2_ 1 0.00336949 5.62038e-06 ; scaled +CDmso CH3 1 0.008116579 1.2676747e-05 +CDmso_ CH3 1 0.00573929 8.96381e-06 ; scaled +CDmso CH3_ 1 0.00573929 8.96381e-06 ; scaled +CDmso_ CH3_ 1 0.00405829 6.33837e-06 ; scaled +CDmso CH4 1 0.01125614 3.0259644e-05 +CDmso_ CH4 1 0.00795929 2.13968e-05 ; scaled +CDmso CH4_ 1 0.00795929 2.13968e-05 ; scaled +CDmso_ CH4_ 1 0.00562807 1.51298e-05 ; scaled +CDmso CH2r 1 0.0067389765 1.1240753e-05 +CDmso_ CH2r 1 0.00476518 7.94841e-06 ; scaled +CDmso CH2r_ 1 0.00476518 7.94841e-06 ; scaled +CDmso_ CH2r_ 1 0.00336949 5.62038e-06 ; scaled +CDmso CR1 1 0.0072900175 1.4897532e-05 +CDmso_ CR1 1 0.00515482 1.05341e-05 ; scaled +CDmso CR1_ 1 0.00515482 1.05341e-05 ; scaled +CDmso_ CR1_ 1 0.00364501 7.44877e-06 ; scaled +CDmso HC 1 0.00090206 6.34926e-07 +CDmso_ HC 1 0.000637853 4.4896e-07 ; scaled +CDmso HC_ 1 0.000637853 4.4896e-07 ; scaled +CDmso_ HC_ 1 0.00045103 3.17463e-07 ; scaled +CDmso H 1 0 0 +CDmso_ H 1 0 0 ; scaled +CDmso H_ 1 0 0 ; scaled +CDmso_ H_ 1 0 0 ; scaled +CDmso DUM 1 0 0 +CDmso_ DUM 1 0 0 ; scaled +CDmso DUM_ 1 0 0 ; scaled +CDmso_ DUM_ 1 0 0 ; scaled +CDmso S 1 0.009797156 1.8665792e-05 +CDmso_ S 1 0.00692764 1.31987e-05 ; scaled +CDmso S_ 1 0.00692764 1.31987e-05 ; scaled +CDmso_ S_ 1 0.00489858 9.3329e-06 ; scaled +CDmso CU1+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU1+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU1+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU1+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso CU2+ 1 0.0020051225 3.6954758e-07 +CDmso_ CU2+ 1 0.00141784 2.6131e-07 ; scaled +CDmso CU2+_ 1 0.00141784 2.6131e-07 ; scaled +CDmso_ CU2+_ 1 0.00100256 1.84774e-07 ; scaled +CDmso FE 1 0 0 +CDmso_ FE 1 0 0 ; scaled +CDmso FE_ 1 0 0 ; scaled +CDmso_ FE_ 1 0 0 ; scaled +CDmso ZN2+ 1 0.0020051225 5.0153992e-07 +CDmso_ ZN2+ 1 0.00141784 3.54642e-07 ; scaled +CDmso ZN2+_ 1 0.00141784 3.54642e-07 ; scaled +CDmso_ ZN2+_ 1 0.00100256 2.5077e-07 ; scaled +CDmso MG2+ 1 0.000792244 3.0135756e-07 +CDmso_ MG2+ 1 0.000560201 2.13092e-07 ; scaled +CDmso MG2+_ 1 0.000560201 2.13092e-07 ; scaled +CDmso_ MG2+_ 1 0.000396122 1.50679e-07 ; scaled +CDmso CA2+ 1 0.003108185 3.6428234e-06 +CDmso_ CA2+ 1 0.00219782 2.57587e-06 ; scaled +CDmso CA2+_ 1 0.00219782 2.57587e-06 ; scaled +CDmso_ CA2+_ 1 0.00155409 1.82141e-06 ; scaled +CDmso P 1 0.01190327 2.4318182e-05 +CDmso_ P 1 0.00841688 1.71956e-05 ; scaled +CDmso P_ 1 0.00841688 1.71956e-05 ; scaled +CDmso_ P_ 1 0.00595164 1.21591e-05 ; scaled +CDmso AR 1 0.0077606575 1.6198356e-05 +CDmso_ AR 1 0.00548761 1.1454e-05 ; scaled +CDmso AR_ 1 0.00548761 1.1454e-05 ; scaled +CDmso_ AR_ 1 0.00388033 8.09918e-06 ; scaled +CDmso F 1 0.003365076 4.5022964e-06 +CDmso_ F 1 0.00237947 3.1836e-06 ; scaled +CDmso F_ 1 0.00237947 3.1836e-06 ; scaled +CDmso_ F_ 1 0.00168254 2.25115e-06 ; scaled +CDmso CL 1 0.009179441 2.0188582e-05 +CDmso_ CL 1 0.00649084 1.42755e-05 ; scaled +CDmso CL_ 1 0.00649084 1.42755e-05 ; scaled +CDmso_ CL_ 1 0.00458972 1.00943e-05 ; scaled +CDmso BR 1 0.016305715 4.1770904e-05 +CDmso_ BR 1 0.0115299 2.95365e-05 ; scaled +CDmso BR_ 1 0.0115299 2.95365e-05 ; scaled +CDmso_ BR_ 1 0.00815286 2.08855e-05 ; scaled +CDmso CMet 1 0.0092372905 2.27128e-05 +CDmso_ CMet 1 0.00653175 1.60604e-05 ; scaled +CDmso CMet_ 1 0.00653175 1.60604e-05 ; scaled +CDmso_ CMet_ 1 0.00461865 1.13564e-05 ; scaled +CDmso OMet 1 0.004663258 7.87205e-06 +CDmso_ OMet 1 0.00329742 5.56638e-06 ; scaled +CDmso OMet_ 1 0.00329742 5.56638e-06 ; scaled +CDmso_ OMet_ 1 0.00233163 3.93603e-06 ; scaled +CDmso NA+ 1 0.00083234645 7.4849e-07 +CDmso_ NA+ 1 0.000588558 5.29262e-07 ; scaled +CDmso NA+_ 1 0.000588558 5.29262e-07 ; scaled +CDmso_ NA+_ 1 0.000416173 3.74245e-07 ; scaled +CDmso CL- 1 0.011520875 5.337508e-05 +CDmso_ CL- 1 0.00814649 3.77419e-05 ; scaled +CDmso CL-_ 1 0.00814649 3.77419e-05 ; scaled +CDmso_ CL-_ 1 0.00576044 2.66875e-05 ; scaled +CDmso CChl 1 0.0050291806 1.0406592e-05 +CDmso_ CChl 1 0.00355617 7.35857e-06 ; scaled +CDmso CChl_ 1 0.00355617 7.35857e-06 ; scaled +CDmso_ CChl_ 1 0.00251459 5.2033e-06 ; scaled +CDmso CLChl 1 0.0089363751 1.9151536e-05 +CDmso_ CLChl 1 0.00631897 1.35422e-05 ; scaled +CDmso CLChl_ 1 0.00631897 1.35422e-05 ; scaled +CDmso_ CLChl_ 1 0.00446819 9.57577e-06 ; scaled +CDmso HChl 1 0.000602027 3.3849299e-07 +CDmso_ HChl 1 0.000425697 2.39351e-07 ; scaled +CDmso HChl_ 1 0.000425697 2.39351e-07 ; scaled +CDmso_ HChl_ 1 0.000301013 1.69246e-07 ; scaled +CDmso SDmso 1 0.010076599 2.3934129e-05 +CDmso_ SDmso 1 0.00712523 1.6924e-05 ; scaled +CDmso SDmso_ 1 0.00712523 1.6924e-05 ; scaled +CDmso_ SDmso_ 1 0.0050383 1.19671e-05 ; scaled +CDmso CDmso 1 0.0096138025 2.6646244e-05 +CDmso_ CDmso 1 0.00679798 1.88417e-05 ; scaled +CDmso CDmso_ 1 0.00679798 1.88417e-05 ; scaled +CDmso_ CDmso_ 1 0.0048069 1.33231e-05 ; scaled +ODmso O 1 0.0022663291 7.4645315e-07 +ODmso_ O 1 0.00160254 5.27822e-07 ; scaled +ODmso O_ 1 0.00160254 5.27822e-07 ; scaled +ODmso_ O_ 1 0.00113316 3.73227e-07 ; scaled +ODmso OM 1 0.0022663291 7.4645315e-07 +ODmso_ OM 1 0.00160254 5.27822e-07 ; scaled +ODmso OM_ 1 0.00160254 5.27822e-07 ; scaled +ODmso_ OM_ 1 0.00113316 3.73227e-07 ; scaled +ODmso OA 1 0.0022663291 9.752175e-07 +ODmso_ OA 1 0.00160254 6.89583e-07 ; scaled +ODmso OA_ 1 0.00160254 6.89583e-07 ; scaled +ODmso_ OA_ 1 0.00113316 4.87609e-07 ; scaled +ODmso OE 1 0.0022663291 9.752175e-07 +ODmso_ OE 1 0.00160254 6.89583e-07 ; scaled +ODmso OE_ 1 0.00160254 6.89583e-07 ; scaled +ODmso_ OE_ 1 0.00113316 4.87609e-07 ; scaled +ODmso OW 1 0.0024378763 1.4069138e-06 +ODmso_ OW 1 0.00172384 9.94838e-07 ; scaled +ODmso OW_ 1 0.00172384 9.94838e-07 ; scaled +ODmso_ OW_ 1 0.00121894 7.03457e-07 ; scaled +ODmso N 1 0.0023521027 1.1277849e-06 +ODmso_ N 1 0.00166319 7.97464e-07 ; scaled +ODmso N_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ N_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NT 1 0.0023521027 1.1277849e-06 +ODmso_ NT 1 0.00166319 7.97464e-07 ; scaled +ODmso NT_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NT_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NL 1 0.0023521027 1.1277849e-06 +ODmso_ NL 1 0.00166319 7.97464e-07 ; scaled +ODmso NL_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NL_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NR 1 0.0023521027 1.1277849e-06 +ODmso_ NR 1 0.00166319 7.97464e-07 ; scaled +ODmso NR_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NR_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NZ 1 0.0023521027 1.1277849e-06 +ODmso_ NZ 1 0.00166319 7.97464e-07 ; scaled +ODmso NZ_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NZ_ 1 0.00117605 5.63892e-07 ; scaled +ODmso NE 1 0.0023521027 1.1277849e-06 +ODmso_ NE 1 0.00166319 7.97464e-07 ; scaled +ODmso NE_ 1 0.00166319 7.97464e-07 ; scaled +ODmso_ NE_ 1 0.00117605 5.63892e-07 ; scaled +ODmso C 1 0.0023054038 1.5924218e-06 +ODmso_ C 1 0.00163017 1.12601e-06 ; scaled +ODmso C_ 1 0.00163017 1.12601e-06 ; scaled +ODmso_ C_ 1 0.0011527 7.96211e-07 ; scaled +ODmso CH0 1 0.0023054038 1.5924218e-06 +ODmso_ CH0 1 0.00163017 1.12601e-06 ; scaled +ODmso CH0_ 1 0.00163017 1.12601e-06 ; scaled +ODmso_ CH0_ 1 0.0011527 7.96211e-07 ; scaled +ODmso CH1 1 0.0025713019 1.6756404e-06 +ODmso_ CH1 1 0.00181819 1.18486e-06 ; scaled +ODmso CH1_ 1 0.00181819 1.18486e-06 ; scaled +ODmso_ CH1_ 1 0.00128565 8.3782e-07 ; scaled +ODmso CH2 1 0.003275122 1.8876712e-06 +ODmso_ CH2 1 0.00231586 1.33479e-06 ; scaled +ODmso CH2_ 1 0.00231586 1.33479e-06 ; scaled +ODmso_ CH2_ 1 0.00163756 9.43836e-07 ; scaled +ODmso CH3 1 0.0039446326 2.1288192e-06 +ODmso_ CH3 1 0.00278928 1.5053e-06 ; scaled +ODmso CH3_ 1 0.00278928 1.5053e-06 ; scaled +ODmso_ CH3_ 1 0.00197232 1.06441e-06 ; scaled +ODmso CH4 1 0.0054704496 5.0815333e-06 +ODmso_ CH4 1 0.00386819 3.59319e-06 ; scaled +ODmso CH4_ 1 0.00386819 3.59319e-06 ; scaled +ODmso_ CH4_ 1 0.00273522 2.54077e-06 ; scaled +ODmso CH2r 1 0.003275122 1.8876712e-06 +ODmso_ CH2r 1 0.00231586 1.33479e-06 ; scaled +ODmso CH2r_ 1 0.00231586 1.33479e-06 ; scaled +ODmso_ CH2r_ 1 0.00163756 9.43836e-07 ; scaled +ODmso CR1 1 0.0035429262 2.501758e-06 +ODmso_ CR1 1 0.00250523 1.76901e-06 ; scaled +ODmso CR1_ 1 0.00250523 1.76901e-06 ; scaled +ODmso_ CR1_ 1 0.00177146 1.25088e-06 ; scaled +ODmso HC 1 0.0004383984 1.0662378e-07 +ODmso_ HC 1 0.000309994 7.53944e-08 ; scaled +ODmso HC_ 1 0.000309994 7.53944e-08 ; scaled +ODmso_ HC_ 1 0.000219199 5.33119e-08 ; scaled +ODmso H 1 0 0 +ODmso_ H 1 0 0 ; scaled +ODmso H_ 1 0 0 ; scaled +ODmso_ H_ 1 0 0 ; scaled +ODmso DUM 1 0 0 +ODmso_ DUM 1 0 0 ; scaled +ODmso DUM_ 1 0 0 ; scaled +ODmso_ DUM_ 1 0 0 ; scaled +ODmso S 1 0.0047613878 3.1345658e-06 +ODmso_ S 1 0.00336681 2.21647e-06 ; scaled +ODmso S_ 1 0.00336681 2.21647e-06 ; scaled +ODmso_ S_ 1 0.00238069 1.56728e-06 ; scaled +ODmso CU1+ 1 0.0009744834 6.2058507e-08 +ODmso_ CU1+ 1 0.000689064 4.3882e-08 ; scaled +ODmso CU1+_ 1 0.000689064 4.3882e-08 ; scaled +ODmso_ CU1+_ 1 0.000487242 3.10293e-08 ; scaled +ODmso CU2+ 1 0.0009744834 6.2058507e-08 +ODmso_ CU2+ 1 0.000689064 4.3882e-08 ; scaled +ODmso CU2+_ 1 0.000689064 4.3882e-08 ; scaled +ODmso_ CU2+_ 1 0.000487242 3.10293e-08 ; scaled +ODmso FE 1 0 0 +ODmso_ FE 1 0 0 ; scaled +ODmso FE_ 1 0 0 ; scaled +ODmso_ FE_ 1 0 0 ; scaled +ODmso ZN2+ 1 0.0009744834 8.4224118e-08 +ODmso_ ZN2+ 1 0.000689064 5.95554e-08 ; scaled +ODmso ZN2+_ 1 0.000689064 5.95554e-08 ; scaled +ODmso_ ZN2+_ 1 0.000487242 4.21121e-08 ; scaled +ODmso MG2+ 1 0.00038502816 5.0607287e-08 +ODmso_ MG2+ 1 0.000272256 3.57848e-08 ; scaled +ODmso MG2+_ 1 0.000272256 3.57848e-08 ; scaled +ODmso_ MG2+_ 1 0.000192514 2.53036e-08 ; scaled +ODmso CA2+ 1 0.0015105684 6.117431e-07 +ODmso_ CA2+ 1 0.00106813 4.32568e-07 ; scaled +ODmso CA2+_ 1 0.00106813 4.32568e-07 ; scaled +ODmso_ CA2+_ 1 0.000755284 3.05872e-07 ; scaled +ODmso P 1 0.0057849528 4.0837775e-06 +ODmso_ P 1 0.00409058 2.88767e-06 ; scaled +ODmso P_ 1 0.00409058 2.88767e-06 ; scaled +ODmso_ P_ 1 0.00289248 2.04189e-06 ; scaled +ODmso AR 1 0.0037716558 2.7202067e-06 +ODmso_ AR 1 0.00266696 1.92348e-06 ; scaled +ODmso AR_ 1 0.00266696 1.92348e-06 ; scaled +ODmso_ AR_ 1 0.00188583 1.3601e-06 ; scaled +ODmso F 1 0.0016354166 7.5607529e-07 +ODmso_ F 1 0.00115641 5.34626e-07 ; scaled +ODmso F_ 1 0.00115641 5.34626e-07 ; scaled +ODmso_ F_ 1 0.000817708 3.78038e-07 ; scaled +ODmso CL 1 0.0044611802 3.3902895e-06 +ODmso_ CL 1 0.00315453 2.3973e-06 ; scaled +ODmso CL_ 1 0.00315453 2.3973e-06 ; scaled +ODmso_ CL_ 1 0.00223059 1.69514e-06 ; scaled +ODmso BR 1 0.0079245276 7.0146311e-06 +ODmso_ BR 1 0.00560349 4.96009e-06 ; scaled +ODmso BR_ 1 0.00560349 4.96009e-06 ; scaled +ODmso_ BR_ 1 0.00396226 3.50732e-06 ; scaled +ODmso CMet 1 0.0044892949 3.814184e-06 +ODmso_ CMet 1 0.00317441 2.69704e-06 ; scaled +ODmso CMet_ 1 0.00317441 2.69704e-06 ; scaled +ODmso_ CMet_ 1 0.00224465 1.90709e-06 ; scaled +ODmso OMet 1 0.0022663291 1.3219615e-06 +ODmso_ OMet 1 0.00160254 9.34768e-07 ; scaled +ODmso OMet_ 1 0.00160254 9.34768e-07 ; scaled +ODmso_ OMet_ 1 0.00113316 6.60981e-07 ; scaled +ODmso NA+ 1 0.00040451783 1.256947e-07 +ODmso_ NA+ 1 0.000286037 8.88796e-08 ; scaled +ODmso NA+_ 1 0.000286037 8.88796e-08 ; scaled +ODmso_ NA+_ 1 0.000202259 6.28474e-08 ; scaled +ODmso CL- 1 0.00559911 8.9633324e-06 +ODmso_ CL- 1 0.00395917 6.33803e-06 ; scaled +ODmso CL-_ 1 0.00395917 6.33803e-06 ; scaled +ODmso_ CL-_ 1 0.00279956 4.48167e-06 ; scaled +ODmso CChl 1 0.0024441664 1.7475898e-06 +ODmso_ CChl 1 0.00172829 1.23573e-06 ; scaled +ODmso CChl_ 1 0.00172829 1.23573e-06 ; scaled +ODmso_ CChl_ 1 0.00122208 8.73795e-07 ; scaled +ODmso CLChl 1 0.0043430509 3.2161373e-06 +ODmso_ CLChl 1 0.003071 2.27415e-06 ; scaled +ODmso CLChl_ 1 0.003071 2.27415e-06 ; scaled +ODmso_ CLChl_ 1 0.00217153 1.60807e-06 ; scaled +ODmso HChl 1 0.00029258328 5.6843478e-08 +ODmso_ HChl 1 0.000206888 4.01944e-08 ; scaled +ODmso HChl_ 1 0.000206888 4.01944e-08 ; scaled +ODmso_ HChl_ 1 0.000146292 2.84217e-08 ; scaled +ODmso SDmso 1 0.004897196 4.0192831e-06 +ODmso_ SDmso 1 0.00346284 2.84206e-06 ; scaled +ODmso SDmso_ 1 0.00346284 2.84206e-06 ; scaled +ODmso_ SDmso_ 1 0.0024486 2.00964e-06 ; scaled +ODmso CDmso 1 0.0046722786 4.4747313e-06 +ODmso_ CDmso 1 0.0033038 3.16411e-06 ; scaled +ODmso CDmso_ 1 0.0033038 3.16411e-06 ; scaled +ODmso_ CDmso_ 1 0.00233614 2.23737e-06 ; scaled +ODmso ODmso 1 0.0022707131 7.5144626e-07 +ODmso_ ODmso 1 0.00160564 5.31353e-07 ; scaled +ODmso ODmso_ 1 0.00160564 5.31353e-07 ; scaled +ODmso_ ODmso_ 1 0.00113536 3.75723e-07 ; scaled +CCl4 O 1 0.0024394475 2.3738805e-06 +CCl4_ O 1 0.00172495 1.67859e-06 ; scaled +CCl4 O_ 1 0.00172495 1.67859e-06 ; scaled +CCl4_ O_ 1 0.00121972 1.18694e-06 ; scaled +CCl4 OM 1 0.0024394475 2.3738805e-06 +CCl4_ OM 1 0.00172495 1.67859e-06 ; scaled +CCl4 OM_ 1 0.00172495 1.67859e-06 ; scaled +CCl4_ OM_ 1 0.00121972 1.18694e-06 ; scaled +CCl4 OA 1 0.0024394475 3.1014e-06 +CCl4_ OA 1 0.00172495 2.19302e-06 ; scaled +CCl4 OA_ 1 0.00172495 2.19302e-06 ; scaled +CCl4_ OA_ 1 0.00121972 1.5507e-06 ; scaled +CCl4 OE 1 0.0024394475 3.1014e-06 +CCl4_ OE 1 0.00172495 2.19302e-06 ; scaled +CCl4 OE_ 1 0.00172495 2.19302e-06 ; scaled +CCl4_ OE_ 1 0.00121972 1.5507e-06 ; scaled +CCl4 OW 1 0.0026240987 4.4742864e-06 +CCl4_ OW 1 0.00185552 3.1638e-06 ; scaled +CCl4 OW_ 1 0.00185552 3.1638e-06 ; scaled +CCl4_ OW_ 1 0.00131205 2.23714e-06 ; scaled +CCl4 N 1 0.0025317731 3.5865968e-06 +CCl4_ N 1 0.00179023 2.53611e-06 ; scaled +CCl4 N_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ N_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NT 1 0.0025317731 3.5865968e-06 +CCl4_ NT 1 0.00179023 2.53611e-06 ; scaled +CCl4 NT_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NT_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NL 1 0.0025317731 3.5865968e-06 +CCl4_ NL 1 0.00179023 2.53611e-06 ; scaled +CCl4 NL_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NL_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NR 1 0.0025317731 3.5865968e-06 +CCl4_ NR 1 0.00179023 2.53611e-06 ; scaled +CCl4 NR_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NR_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NZ 1 0.0025317731 3.5865968e-06 +CCl4_ NZ 1 0.00179023 2.53611e-06 ; scaled +CCl4 NZ_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NZ_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 NE 1 0.0025317731 3.5865968e-06 +CCl4_ NE 1 0.00179023 2.53611e-06 ; scaled +CCl4 NE_ 1 0.00179023 2.53611e-06 ; scaled +CCl4_ NE_ 1 0.00126589 1.7933e-06 ; scaled +CCl4 C 1 0.002481507 5.0642416e-06 +CCl4_ C 1 0.00175469 3.58096e-06 ; scaled +CCl4 C_ 1 0.00175469 3.58096e-06 ; scaled +CCl4_ C_ 1 0.00124075 2.53212e-06 ; scaled +CCl4 CH0 1 0.002481507 5.0642416e-06 +CCl4_ CH0 1 0.00175469 3.58096e-06 ; scaled +CCl4 CH0_ 1 0.00175469 3.58096e-06 ; scaled +CCl4_ CH0_ 1 0.00124075 2.53212e-06 ; scaled +CCl4 CH1 1 0.0027677163 5.3288944e-06 +CCl4_ CH1 1 0.00195707 3.7681e-06 ; scaled +CCl4 CH1_ 1 0.00195707 3.7681e-06 ; scaled +CCl4_ CH1_ 1 0.00138386 2.66445e-06 ; scaled +CCl4 CH2 1 0.0035252992 6.0031978e-06 +CCl4_ CH2 1 0.00249276 4.2449e-06 ; scaled +CCl4 CH2_ 1 0.00249276 4.2449e-06 ; scaled +CCl4_ CH2_ 1 0.00176265 3.0016e-06 ; scaled +CCl4 CH3 1 0.0042459518 6.7700998e-06 +CCl4_ CH3 1 0.00300234 4.78718e-06 ; scaled +CCl4 CH3_ 1 0.00300234 4.78718e-06 ; scaled +CCl4_ CH3_ 1 0.00212298 3.38505e-06 ; scaled +CCl4 CH4 1 0.0058883216 1.6160362e-05 +CCl4_ CH4 1 0.00416367 1.14271e-05 ; scaled +CCl4 CH4_ 1 0.00416367 1.14271e-05 ; scaled +CCl4_ CH4_ 1 0.00294416 8.08018e-06 ; scaled +CCl4 CH2r 1 0.0035252992 6.0031978e-06 +CCl4_ CH2r 1 0.00249276 4.2449e-06 ; scaled +CCl4 CH2r_ 1 0.00249276 4.2449e-06 ; scaled +CCl4_ CH2r_ 1 0.00176265 3.0016e-06 ; scaled +CCl4 CR1 1 0.0038135602 7.9561248e-06 +CCl4_ CR1 1 0.00269659 5.62583e-06 ; scaled +CCl4 CR1_ 1 0.00269659 5.62583e-06 ; scaled +CCl4_ CR1_ 1 0.00190678 3.97806e-06 ; scaled +CCl4 HC 1 0.0004718864 3.390864e-07 +CCl4_ HC 1 0.000333674 2.3977e-07 ; scaled +CCl4 HC_ 1 0.000333674 2.3977e-07 ; scaled +CCl4_ HC_ 1 0.000235943 1.69543e-07 ; scaled +CCl4 H 1 0 0 +CCl4_ H 1 0 0 ; scaled +CCl4 H_ 1 0 0 ; scaled +CCl4_ H_ 1 0 0 ; scaled +CCl4 DUM 1 0 0 +CCl4_ DUM 1 0 0 ; scaled +CCl4 DUM_ 1 0 0 ; scaled +CCl4_ DUM_ 1 0 0 ; scaled +CCl4 S 1 0.0051250966 9.9685888e-06 +CCl4_ S 1 0.00362399 7.04886e-06 ; scaled +CCl4 S_ 1 0.00362399 7.04886e-06 ; scaled +CCl4_ S_ 1 0.00256255 4.98429e-06 ; scaled +CCl4 CU1+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU1+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU1+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU1+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 CU2+ 1 0.0010489214 1.9735931e-07 +CCl4_ CU2+ 1 0.000741699 1.39554e-07 ; scaled +CCl4 CU2+_ 1 0.000741699 1.39554e-07 ; scaled +CCl4_ CU2+_ 1 0.000524461 9.86797e-08 ; scaled +CCl4 FE 1 0 0 +CCl4_ FE 1 0 0 ; scaled +CCl4 FE_ 1 0 0 ; scaled +CCl4_ FE_ 1 0 0 ; scaled +CCl4 ZN2+ 1 0.0010489214 2.6785069e-07 +CCl4_ ZN2+ 1 0.000741699 1.89399e-07 ; scaled +CCl4 ZN2+_ 1 0.000741699 1.89399e-07 ; scaled +CCl4_ ZN2+_ 1 0.000524461 1.33925e-07 ; scaled +CCl4 MG2+ 1 0.00041443936 1.6094198e-07 +CCl4_ MG2+ 1 0.000293053 1.13803e-07 ; scaled +CCl4 MG2+_ 1 0.000293053 1.13803e-07 ; scaled +CCl4_ MG2+_ 1 0.00020722 8.0471e-08 ; scaled +CCl4 CA2+ 1 0.0016259564 1.9454738e-06 +CCl4_ CA2+ 1 0.00114972 1.37566e-06 ; scaled +CCl4 CA2+_ 1 0.00114972 1.37566e-06 ; scaled +CCl4_ CA2+_ 1 0.000812978 9.72737e-07 ; scaled +CCl4 P 1 0.0062268488 1.2987285e-05 +CCl4_ P 1 0.00440305 9.1834e-06 ; scaled +CCl4 P_ 1 0.00440305 9.1834e-06 ; scaled +CCl4_ P_ 1 0.00311342 6.49364e-06 ; scaled +CCl4 AR 1 0.0040597618 8.6508384e-06 +CCl4_ AR 1 0.00287069 6.11707e-06 ; scaled +CCl4 AR_ 1 0.00287069 6.11707e-06 ; scaled +CCl4_ AR_ 1 0.00202988 4.32542e-06 ; scaled +CCl4 F 1 0.0017603414 2.404481e-06 +CCl4_ F 1 0.00124475 1.70022e-06 ; scaled +CCl4 F_ 1 0.00124475 1.70022e-06 ; scaled +CCl4_ F_ 1 0.000880171 1.20224e-06 ; scaled +CCl4 CL 1 0.004801957 1.0781845e-05 +CCl4_ CL 1 0.0033955 7.62392e-06 ; scaled +CCl4 CL_ 1 0.0033955 7.62392e-06 ; scaled +CCl4_ CL_ 1 0.00240098 5.39092e-06 ; scaled +CCl4 BR 1 0.0085298596 2.2308026e-05 +CCl4_ BR 1 0.00603152 1.57742e-05 ; scaled +CCl4 BR_ 1 0.00603152 1.57742e-05 ; scaled +CCl4_ BR_ 1 0.00426493 1.1154e-05 ; scaled +CCl4 CMet 1 0.0048322193 1.212992e-05 +CCl4_ CMet 1 0.0034169 8.57715e-06 ; scaled +CCl4 CMet_ 1 0.0034169 8.57715e-06 ; scaled +CCl4_ CMet_ 1 0.00241611 6.06496e-06 ; scaled +CCl4 OMet 1 0.0024394475 4.20412e-06 +CCl4_ OMet 1 0.00172495 2.97276e-06 ; scaled +CCl4 OMet_ 1 0.00172495 2.97276e-06 ; scaled +CCl4_ OMet_ 1 0.00121972 2.10206e-06 ; scaled +CCl4 NA+ 1 0.00043541779 3.99736e-07 +CCl4_ NA+ 1 0.000307887 2.82656e-07 ; scaled +CCl4 NA+_ 1 0.000307887 2.82656e-07 ; scaled +CCl4_ NA+_ 1 0.000217709 1.99868e-07 ; scaled +CCl4 CL- 1 0.00602681 2.8505312e-05 +CCl4_ CL- 1 0.0042616 2.01563e-05 ; scaled +CCl4 CL-_ 1 0.0042616 2.01563e-05 ; scaled +CCl4_ CL-_ 1 0.0030134 1.42527e-05 ; scaled +CCl4 CChl 1 0.0026308693 5.5577088e-06 +CCl4_ CChl 1 0.00186031 3.92989e-06 ; scaled +CCl4 CChl_ 1 0.00186031 3.92989e-06 ; scaled +CCl4_ CChl_ 1 0.00131543 2.77885e-06 ; scaled +CCl4 CLChl 1 0.0046748042 1.0228004e-05 +CCl4_ CLChl 1 0.00330559 7.23229e-06 ; scaled +CCl4 CLChl_ 1 0.00330559 7.23229e-06 ; scaled +CCl4_ CLChl_ 1 0.0023374 5.114e-06 ; scaled +CCl4 HChl 1 0.00031493288 1.807744e-07 +CCl4_ HChl 1 0.000222691 1.27827e-07 ; scaled +CCl4 HChl_ 1 0.000222691 1.27827e-07 ; scaled +CCl4_ HChl_ 1 0.000157466 9.03872e-08 ; scaled +CCl4 SDmso 1 0.0052712788 1.2782179e-05 +CCl4_ SDmso 1 0.00372736 9.03837e-06 ; scaled +CCl4 SDmso_ 1 0.00372736 9.03837e-06 ; scaled +CCl4_ SDmso_ 1 0.00263564 6.39109e-06 ; scaled +CCl4 CDmso 1 0.0050291806 1.4230602e-05 +CCl4_ CDmso 1 0.00355617 1.00626e-05 ; scaled +CCl4 CDmso_ 1 0.00355617 1.00626e-05 ; scaled +CCl4_ CDmso_ 1 0.00251459 7.1153e-06 ; scaled +CCl4 ODmso 1 0.0024441664 2.3897596e-06 +CCl4_ ODmso 1 0.00172829 1.68982e-06 ; scaled +CCl4 ODmso_ 1 0.00172829 1.68982e-06 ; scaled +CCl4_ ODmso_ 1 0.00122208 1.19488e-06 ; scaled +CCl4 CCl4 1 0.0026308693 7.5999462e-06 +CCl4_ CCl4 1 0.00186031 5.37397e-06 ; scaled +CCl4 CCl4_ 1 0.00186031 5.37397e-06 ; scaled +CCl4_ CCl4_ 1 0.00131543 3.79997e-06 ; scaled +CLCl4 O 1 0.0041472796 3.0768825e-06 +CLCl4_ O 1 0.00293257 2.17568e-06 ; scaled +CLCl4 O_ 1 0.00293257 2.17568e-06 ; scaled +CLCl4_ O_ 1 0.00207364 1.53844e-06 ; scaled +CLCl4 OM 1 0.0041472796 3.0768825e-06 +CLCl4_ OM 1 0.00293257 2.17568e-06 ; scaled +CLCl4 OM_ 1 0.00293257 2.17568e-06 ; scaled +CLCl4_ OM_ 1 0.00207364 1.53844e-06 ; scaled +CLCl4 OA 1 0.0041472796 4.01985e-06 +CLCl4_ OA 1 0.00293257 2.84246e-06 ; scaled +CLCl4 OA_ 1 0.00293257 2.84246e-06 ; scaled +CLCl4_ OA_ 1 0.00207364 2.00993e-06 ; scaled +CLCl4 OE 1 0.0041472796 4.01985e-06 +CLCl4_ OE 1 0.00293257 2.84246e-06 ; scaled +CLCl4 OE_ 1 0.00293257 2.84246e-06 ; scaled +CLCl4_ OE_ 1 0.00207364 2.00993e-06 ; scaled +CLCl4 OW 1 0.0044612032 5.7993036e-06 +CLCl4_ OW 1 0.00315455 4.10073e-06 ; scaled +CLCl4 OW_ 1 0.00315455 4.10073e-06 ; scaled +CLCl4_ OW_ 1 0.0022306 2.89965e-06 ; scaled +CLCl4 N 1 0.0043042414 4.6487332e-06 +CLCl4_ N 1 0.00304356 3.28715e-06 ; scaled +CLCl4 N_ 1 0.00304356 3.28715e-06 ; scaled +CLCl4_ N_ 1 0.00215212 2.32437e-06 ; scaled +CLCl4 NT 1 0.0043042414 4.6487332e-06 +CLCl4_ NT 1 0.00304356 3.28715e-06 ; scaled +CLCl4 NT_ 1 0.00304356 3.28715e-06 ; scaled +CLCl4_ NT_ 1 0.00215212 2.32437e-06 ; scaled +CLCl4 NL 1 0.0043042414 4.6487332e-06 +CLCl4_ NL 1 0.00304356 3.28715e-06 ; scaled +CLCl4 NL_ 1 0.00304356 3.28715e-06 ; scaled +CLCl4_ NL_ 1 0.00215212 2.32437e-06 ; scaled +CLCl4 NR 1 0.0043042414 4.6487332e-06 +CLCl4_ NR 1 0.00304356 3.28715e-06 ; scaled +CLCl4 NR_ 1 0.00304356 3.28715e-06 ; scaled +CLCl4_ NR_ 1 0.00215212 2.32437e-06 ; scaled +CLCl4 NZ 1 0.0043042414 4.6487332e-06 +CLCl4_ NZ 1 0.00304356 3.28715e-06 ; scaled +CLCl4 NZ_ 1 0.00304356 3.28715e-06 ; scaled +CLCl4_ NZ_ 1 0.00215212 2.32437e-06 ; scaled +CLCl4 NE 1 0.0043042414 4.6487332e-06 +CLCl4_ NE 1 0.00304356 3.28715e-06 ; scaled +CLCl4 NE_ 1 0.00304356 3.28715e-06 ; scaled +CLCl4_ NE_ 1 0.00215212 2.32437e-06 ; scaled +CLCl4 C 1 0.0042187844 6.5639684e-06 +CLCl4_ C 1 0.00298313 4.64143e-06 ; scaled +CLCl4 C_ 1 0.00298313 4.64143e-06 ; scaled +CLCl4_ C_ 1 0.00210939 3.28198e-06 ; scaled +CLCl4 CH0 1 0.0042187844 6.5639684e-06 +CLCl4_ CH0 1 0.00298313 4.64143e-06 ; scaled +CLCl4 CH0_ 1 0.00298313 4.64143e-06 ; scaled +CLCl4_ CH0_ 1 0.00210939 3.28198e-06 ; scaled +CLCl4 CH1 1 0.004705366 6.9069956e-06 +CLCl4_ CH1 1 0.0033272 4.88398e-06 ; scaled +CLCl4 CH1_ 1 0.0033272 4.88398e-06 ; scaled +CLCl4_ CH1_ 1 0.00235268 3.4535e-06 ; scaled +CLCl4 CH2 1 0.0059933247 7.7809875e-06 +CLCl4_ CH2 1 0.00423792 5.50199e-06 ; scaled +CLCl4 CH2_ 1 0.00423792 5.50199e-06 ; scaled +CLCl4_ CH2_ 1 0.00299666 3.89049e-06 ; scaled +CLCl4 CH3 1 0.0072184988 8.7750002e-06 +CLCl4_ CH3 1 0.00510425 6.20486e-06 ; scaled +CLCl4 CH3_ 1 0.00510425 6.20486e-06 ; scaled +CLCl4_ CH3_ 1 0.00360925 4.3875e-06 ; scaled +CLCl4 CH4 1 0.010010675 2.0946098e-05 +CLCl4_ CH4 1 0.00707862 1.48111e-05 ; scaled +CLCl4 CH4_ 1 0.00707862 1.48111e-05 ; scaled +CLCl4_ CH4_ 1 0.00500534 1.0473e-05 ; scaled +CLCl4 CH2r 1 0.0059933247 7.7809875e-06 +CLCl4_ CH2r 1 0.00423792 5.50199e-06 ; scaled +CLCl4 CH2r_ 1 0.00423792 5.50199e-06 ; scaled +CLCl4_ CH2r_ 1 0.00299666 3.89049e-06 ; scaled +CLCl4 CR1 1 0.0064833944 1.0312255e-05 +CLCl4_ CR1 1 0.00458445 7.29187e-06 ; scaled +CLCl4 CR1_ 1 0.00458445 7.29187e-06 ; scaled +CLCl4_ CR1_ 1 0.0032417 5.15613e-06 ; scaled +CLCl4 HC 1 0.0008022492 4.395036e-07 +CLCl4_ HC 1 0.000567276 3.10776e-07 ; scaled +CLCl4 HC_ 1 0.000567276 3.10776e-07 ; scaled +CLCl4_ HC_ 1 0.000401125 2.19752e-07 ; scaled +CLCl4 H 1 0 0 +CLCl4_ H 1 0 0 ; scaled +CLCl4 H_ 1 0 0 ; scaled +CLCl4_ H_ 1 0 0 ; scaled +CLCl4 DUM 1 0 0 +CLCl4_ DUM 1 0 0 ; scaled +CLCl4 DUM_ 1 0 0 ; scaled +CLCl4_ DUM_ 1 0 0 ; scaled +CLCl4 S 1 0.0087131239 1.2920691e-05 +CLCl4_ S 1 0.00616111 9.13631e-06 ; scaled +CLCl4 S_ 1 0.00616111 9.13631e-06 ; scaled +CLCl4_ S_ 1 0.00435656 6.46035e-06 ; scaled +CLCl4 CU1+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU1+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU1+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU1+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 CU2+ 1 0.0017832604 2.5580539e-07 +CLCl4_ CU2+ 1 0.00126096 1.80882e-07 ; scaled +CLCl4 CU2+_ 1 0.00126096 1.80882e-07 ; scaled +CLCl4_ CU2+_ 1 0.00089163 1.27903e-07 ; scaled +CLCl4 FE 1 0 0 +CLCl4_ FE 1 0 0 ; scaled +CLCl4 FE_ 1 0 0 ; scaled +CLCl4_ FE_ 1 0 0 ; scaled +CLCl4 ZN2+ 1 0.0017832604 3.4717211e-07 +CLCl4_ ZN2+ 1 0.00126096 2.45488e-07 ; scaled +CLCl4 ZN2+_ 1 0.00126096 2.45488e-07 ; scaled +CLCl4_ ZN2+_ 1 0.00089163 1.73586e-07 ; scaled +CLCl4 MG2+ 1 0.00070458408 2.0860342e-07 +CLCl4_ MG2+ 1 0.000498216 1.47505e-07 ; scaled +CLCl4 MG2+_ 1 0.000498216 1.47505e-07 ; scaled +CLCl4_ MG2+_ 1 0.000352292 1.04302e-07 ; scaled +CLCl4 CA2+ 1 0.0027642717 2.5216072e-06 +CLCl4_ CA2+ 1 0.00195464 1.78305e-06 ; scaled +CLCl4 CA2+_ 1 0.00195464 1.78305e-06 ; scaled +CLCl4_ CA2+_ 1 0.00138214 1.2608e-06 ; scaled +CLCl4 P 1 0.010586201 1.6833345e-05 +CLCl4_ P 1 0.00748557 1.1903e-05 ; scaled +CLCl4 P_ 1 0.00748557 1.1903e-05 ; scaled +CLCl4_ P_ 1 0.0052931 8.41667e-06 ; scaled +CLCl4 AR 1 0.0069019592 1.1212702e-05 +CLCl4_ AR 1 0.00488042 7.92858e-06 ; scaled +CLCl4 AR_ 1 0.00488042 7.92858e-06 ; scaled +CLCl4_ AR_ 1 0.00345098 5.60635e-06 ; scaled +CLCl4 F 1 0.0029927383 3.116545e-06 +CLCl4_ F 1 0.00211619 2.20373e-06 ; scaled +CLCl4 F_ 1 0.00211619 2.20373e-06 ; scaled +CLCl4_ F_ 1 0.00149637 1.55827e-06 ; scaled +CLCl4 CL 1 0.0081637576 1.3974785e-05 +CLCl4_ CL 1 0.00577265 9.88167e-06 ; scaled +CLCl4 CL_ 1 0.00577265 9.88167e-06 ; scaled +CLCl4_ CL_ 1 0.00408188 6.98739e-06 ; scaled +CLCl4 BR 1 0.014501526 2.8914334e-05 +CLCl4_ BR 1 0.0102541 2.04455e-05 ; scaled +CLCl4 BR_ 1 0.0102541 2.04455e-05 ; scaled +CLCl4_ BR_ 1 0.00725076 1.44572e-05 ; scaled +CLCl4 CMet 1 0.0082152062 1.572208e-05 +CLCl4_ CMet 1 0.00580903 1.11172e-05 ; scaled +CLCl4 CMet_ 1 0.00580903 1.11172e-05 ; scaled +CLCl4_ CMet_ 1 0.0041076 7.86104e-06 ; scaled +CLCl4 OMet 1 0.0041472796 5.44913e-06 +CLCl4_ OMet 1 0.00293257 3.85312e-06 ; scaled +CLCl4 OMet_ 1 0.00293257 3.85312e-06 ; scaled +CLCl4_ OMet_ 1 0.00207364 2.72456e-06 ; scaled +CLCl4 NA+ 1 0.00074024929 5.18114e-07 +CLCl4_ NA+ 1 0.000523435 3.66362e-07 ; scaled +CLCl4 NA+_ 1 0.000523435 3.66362e-07 ; scaled +CLCl4_ NA+_ 1 0.000370125 2.59057e-07 ; scaled +CLCl4 CL- 1 0.010246117 3.6946888e-05 +CLCl4_ CL- 1 0.0072451 2.61254e-05 ; scaled +CLCl4 CL-_ 1 0.0072451 2.61254e-05 ; scaled +CLCl4_ CL-_ 1 0.00512306 1.84734e-05 ; scaled +CLCl4 CChl 1 0.0044727137 7.2035712e-06 +CLCl4_ CChl 1 0.00316269 5.09369e-06 ; scaled +CLCl4 CChl_ 1 0.00316269 5.09369e-06 ; scaled +CLCl4_ CChl_ 1 0.00223636 3.60179e-06 ; scaled +CLCl4 CLChl 1 0.0079475863 1.3256929e-05 +CLCl4_ CLChl 1 0.00561979 9.37406e-06 ; scaled +CLCl4 CLChl_ 1 0.00561979 9.37406e-06 ; scaled +CLCl4_ CLChl_ 1 0.00397379 6.62846e-06 ; scaled +CLCl4 HChl 1 0.00053541414 2.3430902e-07 +CLCl4_ HChl 1 0.000378595 1.65681e-07 ; scaled +CLCl4 HChl_ 1 0.000378595 1.65681e-07 ; scaled +CLCl4_ HChl_ 1 0.000267707 1.17155e-07 ; scaled +CLCl4 SDmso 1 0.0089616468 1.6567499e-05 +CLCl4_ SDmso 1 0.00633684 1.1715e-05 ; scaled +CLCl4 SDmso_ 1 0.00633684 1.1715e-05 ; scaled +CLCl4_ SDmso_ 1 0.00448082 8.28375e-06 ; scaled +CLCl4 CDmso 1 0.008550058 1.8444858e-05 +CLCl4_ CDmso 1 0.0060458 1.30425e-05 ; scaled +CLCl4 CDmso_ 1 0.0060458 1.30425e-05 ; scaled +CLCl4_ CDmso_ 1 0.00427503 9.22243e-06 ; scaled +CLCl4 ODmso 1 0.0041553021 3.0974642e-06 +CLCl4_ ODmso 1 0.00293824 2.19024e-06 ; scaled +CLCl4 ODmso_ 1 0.00293824 2.19024e-06 ; scaled +CLCl4_ ODmso_ 1 0.00207765 1.54873e-06 ; scaled +CLCl4 CCl4 1 0.0044727137 9.8505978e-06 +CLCl4_ CCl4 1 0.00316269 6.96542e-06 ; scaled +CLCl4 CCl4_ 1 0.00316269 6.96542e-06 ; scaled +CLCl4_ CCl4_ 1 0.00223636 4.9253e-06 ; scaled +CLCl4 CLCl4 1 0.0076040144 1.2767758e-05 +CLCl4_ CLCl4 1 0.00537685 9.02817e-06 ; scaled +CLCl4 CLCl4_ 1 0.00537685 9.02817e-06 ; scaled +CLCl4_ CLCl4_ 1 0.00380201 6.38388e-06 ; scaled +FTFE O 1 0.0016322592 8.611e-07 +FTFE_ O 1 0.00115418 6.0889e-07 ; scaled +FTFE O_ 1 0.00115418 6.0889e-07 ; scaled +FTFE_ O_ 1 0.00081613 4.3055e-07 ; scaled +FTFE OM 1 0.0016322592 8.611e-07 +FTFE_ OM 1 0.00115418 6.0889e-07 ; scaled +FTFE OM_ 1 0.00115418 6.0889e-07 ; scaled +FTFE_ OM_ 1 0.00081613 4.3055e-07 ; scaled +FTFE OA 1 0.0016322592 1.125e-06 +FTFE_ OA 1 0.00115418 7.95495e-07 ; scaled +FTFE OA_ 1 0.00115418 7.95495e-07 ; scaled +FTFE_ OA_ 1 0.00081613 5.625e-07 ; scaled +FTFE OE 1 0.0016322592 1.125e-06 +FTFE_ OE 1 0.00115418 7.95495e-07 ; scaled +FTFE OE_ 1 0.00115418 7.95495e-07 ; scaled +FTFE_ OE_ 1 0.00081613 5.625e-07 ; scaled +FTFE OW 1 0.0017558112 1.623e-06 +FTFE_ OW 1 0.00124155 1.14763e-06 ; scaled +FTFE OW_ 1 0.00124155 1.14763e-06 ; scaled +FTFE_ OW_ 1 0.000877906 8.115e-07 ; scaled +FTFE N 1 0.0016940352 1.301e-06 +FTFE_ N 1 0.00119786 9.19946e-07 ; scaled +FTFE N_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ N_ 1 0.000847018 6.505e-07 ; scaled +FTFE NT 1 0.0016940352 1.301e-06 +FTFE_ NT 1 0.00119786 9.19946e-07 ; scaled +FTFE NT_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NT_ 1 0.000847018 6.505e-07 ; scaled +FTFE NL 1 0.0016940352 1.301e-06 +FTFE_ NL 1 0.00119786 9.19946e-07 ; scaled +FTFE NL_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NL_ 1 0.000847018 6.505e-07 ; scaled +FTFE NR 1 0.0016940352 1.301e-06 +FTFE_ NR 1 0.00119786 9.19946e-07 ; scaled +FTFE NR_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NR_ 1 0.000847018 6.505e-07 ; scaled +FTFE NZ 1 0.0016940352 1.301e-06 +FTFE_ NZ 1 0.00119786 9.19946e-07 ; scaled +FTFE NZ_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NZ_ 1 0.000847018 6.505e-07 ; scaled +FTFE NE 1 0.0016940352 1.301e-06 +FTFE_ NE 1 0.00119786 9.19946e-07 ; scaled +FTFE NE_ 1 0.00119786 9.19946e-07 ; scaled +FTFE_ NE_ 1 0.000847018 6.505e-07 ; scaled +FTFE C 1 0.0016604016 1.837e-06 +FTFE_ C 1 0.00117408 1.29896e-06 ; scaled +FTFE C_ 1 0.00117408 1.29896e-06 ; scaled +FTFE_ C_ 1 0.000830201 9.185e-07 ; scaled +FTFE CH0 1 0.0016604016 1.837e-06 +FTFE_ CH0 1 0.00117408 1.29896e-06 ; scaled +FTFE CH0_ 1 0.00117408 1.29896e-06 ; scaled +FTFE_ CH0_ 1 0.000830201 9.185e-07 ; scaled +FTFE CH1 1 0.0018519072 1.933e-06 +FTFE_ CH1 1 0.0013095 1.36684e-06 ; scaled +FTFE CH1_ 1 0.0013095 1.36684e-06 ; scaled +FTFE_ CH1_ 1 0.000925954 9.665e-07 ; scaled +FTFE CH2 1 0.0023588136 2.1775964e-06 +FTFE_ CH2 1 0.00166793 1.53979e-06 ; scaled +FTFE CH2_ 1 0.00166793 1.53979e-06 ; scaled +FTFE_ CH2_ 1 0.00117941 1.0888e-06 ; scaled +FTFE CH3 1 0.0028410096 2.455782e-06 +FTFE_ CH3 1 0.0020089 1.7365e-06 ; scaled +FTFE CH3_ 1 0.0020089 1.7365e-06 ; scaled +FTFE_ CH3_ 1 0.0014205 1.22789e-06 ; scaled +FTFE CH4 1 0.003939936 5.862e-06 +FTFE_ CH4 1 0.00278596 4.14506e-06 ; scaled +FTFE CH4_ 1 0.00278596 4.14506e-06 ; scaled +FTFE_ CH4_ 1 0.00196997 2.931e-06 ; scaled +FTFE CH2r 1 0.0023588136 2.1775964e-06 +FTFE_ CH2r 1 0.00166793 1.53979e-06 ; scaled +FTFE CH2r_ 1 0.00166793 1.53979e-06 ; scaled +FTFE_ CH2r_ 1 0.00117941 1.0888e-06 ; scaled +FTFE CR1 1 0.002551692 2.886e-06 +FTFE_ CR1 1 0.00180432 2.04071e-06 ; scaled +FTFE CR1_ 1 0.00180432 2.04071e-06 ; scaled +FTFE_ CR1_ 1 0.00127585 1.443e-06 ; scaled +FTFE HC 1 0.000315744 1.23e-07 +FTFE_ HC 1 0.000223265 8.69741e-08 ; scaled +FTFE HC_ 1 0.000223265 8.69741e-08 ; scaled +FTFE_ HC_ 1 0.000157872 6.15e-08 ; scaled +FTFE H 1 0 0 +FTFE_ H 1 0 0 ; scaled +FTFE H_ 1 0 0 ; scaled +FTFE_ H_ 1 0 0 ; scaled +FTFE DUM 1 0 0 +FTFE_ DUM 1 0 0 ; scaled +FTFE DUM_ 1 0 0 ; scaled +FTFE_ DUM_ 1 0 0 ; scaled +FTFE S 1 0.0034292544 3.616e-06 +FTFE_ S 1 0.00242485 2.5569e-06 ; scaled +FTFE S_ 1 0.00242485 2.5569e-06 ; scaled +FTFE_ S_ 1 0.00171463 1.808e-06 ; scaled +FTFE CU1+ 1 0.000701844 7.159e-08 +FTFE_ CU1+ 1 0.000496279 5.06218e-08 ; scaled +FTFE CU1+_ 1 0.000496279 5.06218e-08 ; scaled +FTFE_ CU1+_ 1 0.000350922 3.5795e-08 ; scaled +FTFE CU2+ 1 0.000701844 7.159e-08 +FTFE_ CU2+ 1 0.000496279 5.06218e-08 ; scaled +FTFE CU2+_ 1 0.000496279 5.06218e-08 ; scaled +FTFE_ CU2+_ 1 0.000350922 3.5795e-08 ; scaled +FTFE FE 1 0 0 +FTFE_ FE 1 0 0 ; scaled +FTFE FE_ 1 0 0 ; scaled +FTFE_ FE_ 1 0 0 ; scaled +FTFE ZN2+ 1 0.000701844 9.716e-08 +FTFE_ ZN2+ 1 0.000496279 6.87025e-08 ; scaled +FTFE ZN2+_ 1 0.000496279 6.87025e-08 ; scaled +FTFE_ ZN2+_ 1 0.000350922 4.858e-08 ; scaled +FTFE MG2+ 1 0.0002773056 5.838e-08 +FTFE_ MG2+ 1 0.000196085 4.12809e-08 ; scaled +FTFE MG2+_ 1 0.000196085 4.12809e-08 ; scaled +FTFE_ MG2+_ 1 0.000138653 2.919e-08 ; scaled +FTFE CA2+ 1 0.001087944 7.057e-07 +FTFE_ CA2+ 1 0.000769293 4.99005e-07 ; scaled +FTFE CA2+_ 1 0.000769293 4.99005e-07 ; scaled +FTFE_ CA2+_ 1 0.000543972 3.5285e-07 ; scaled +FTFE P 1 0.004166448 4.711e-06 +FTFE_ P 1 0.00294612 3.33118e-06 ; scaled +FTFE P_ 1 0.00294612 3.33118e-06 ; scaled +FTFE_ P_ 1 0.00208322 2.3555e-06 ; scaled +FTFE AR 1 0.002716428 3.138e-06 +FTFE_ AR 1 0.0019208 2.2189e-06 ; scaled +FTFE AR_ 1 0.0019208 2.2189e-06 ; scaled +FTFE_ AR_ 1 0.00135821 1.569e-06 ; scaled +FTFE F 1 0.0011778624 8.722e-07 +FTFE_ F 1 0.000832874 6.16739e-07 ; scaled +FTFE F_ 1 0.000832874 6.16739e-07 ; scaled +FTFE_ F_ 1 0.000588931 4.361e-07 ; scaled +FTFE CL 1 0.0032130384 3.911e-06 +FTFE_ CL 1 0.00227196 2.76549e-06 ; scaled +FTFE CL_ 1 0.00227196 2.76549e-06 ; scaled +FTFE_ CL_ 1 0.00160652 1.9555e-06 ; scaled +FTFE BR 1 0.005707416 8.092e-06 +FTFE_ BR 1 0.00403575 5.72191e-06 ; scaled +FTFE BR_ 1 0.00403575 5.72191e-06 ; scaled +FTFE_ BR_ 1 0.00285371 4.046e-06 ; scaled +FTFE CMet 1 0.0032332872 4.4e-06 +FTFE_ CMet 1 0.00228628 3.11127e-06 ; scaled +FTFE CMet_ 1 0.00228628 3.11127e-06 ; scaled +FTFE_ CMet_ 1 0.00161664 2.2e-06 ; scaled +FTFE OMet 1 0.0016322592 1.525e-06 +FTFE_ OMet 1 0.00115418 1.07834e-06 ; scaled +FTFE OMet_ 1 0.00115418 1.07834e-06 ; scaled +FTFE_ OMet_ 1 0.00081613 7.625e-07 ; scaled +FTFE NA+ 1 0.00029134248 1.45e-07 +FTFE_ NA+ 1 0.00020601 1.0253e-07 ; scaled +FTFE NA+_ 1 0.00020601 1.0253e-07 ; scaled +FTFE_ NA+_ 1 0.000145671 7.25e-08 ; scaled +FTFE CL- 1 0.0040326 1.034e-05 +FTFE_ CL- 1 0.00285148 7.31148e-06 ; scaled +FTFE CL-_ 1 0.00285148 7.31148e-06 ; scaled +FTFE_ CL-_ 1 0.0020163 5.17e-06 ; scaled +FTFE CChl 1 0.0017603414 2.016e-06 +FTFE_ CChl 1 0.00124475 1.42553e-06 ; scaled +FTFE CChl_ 1 0.00124475 1.42553e-06 ; scaled +FTFE_ CChl_ 1 0.000880171 1.008e-06 ; scaled +FTFE CLChl 1 0.0031279591 3.7101e-06 +FTFE_ CLChl 1 0.0022118 2.62344e-06 ; scaled +FTFE CLChl_ 1 0.0022118 2.62344e-06 ; scaled +FTFE_ CLChl_ 1 0.00156398 1.85505e-06 ; scaled +FTFE HChl 1 0.0002107248 6.5574e-08 +FTFE_ HChl 1 0.000149005 4.63678e-08 ; scaled +FTFE HChl_ 1 0.000149005 4.63678e-08 ; scaled +FTFE_ HChl_ 1 0.000105362 3.2787e-08 ; scaled +FTFE SDmso 1 0.0035270664 4.6366e-06 +FTFE_ SDmso 1 0.00249401 3.27857e-06 ; scaled +FTFE SDmso_ 1 0.00249401 3.27857e-06 ; scaled +FTFE_ SDmso_ 1 0.00176353 2.3183e-06 ; scaled +FTFE CDmso 1 0.003365076 5.162e-06 +FTFE_ CDmso 1 0.00237947 3.65009e-06 ; scaled +FTFE CDmso_ 1 0.00237947 3.65009e-06 ; scaled +FTFE_ CDmso_ 1 0.00168254 2.581e-06 ; scaled +FTFE ODmso 1 0.0016354166 8.6686e-07 +FTFE_ ODmso 1 0.00115641 6.12963e-07 ; scaled +FTFE ODmso_ 1 0.00115641 6.12963e-07 ; scaled +FTFE_ ODmso_ 1 0.000817708 4.3343e-07 ; scaled +FTFE CCl4 1 0.0017603414 2.7568e-06 +FTFE_ CCl4 1 0.00124475 1.94935e-06 ; scaled +FTFE CCl4_ 1 0.00124475 1.94935e-06 ; scaled +FTFE_ CCl4_ 1 0.000880171 1.3784e-06 ; scaled +FTFE CLCl4 1 0.0029927383 3.5732e-06 +FTFE_ CLCl4 1 0.00211619 2.52663e-06 ; scaled +FTFE CLCl4_ 1 0.00211619 2.52663e-06 ; scaled +FTFE_ CLCl4_ 1 0.00149637 1.7866e-06 ; scaled +FTFE FTFE 1 0.0011778624 1e-06 +FTFE_ FTFE 1 0.000832874 7.07107e-07 ; scaled +FTFE FTFE_ 1 0.000832874 7.07107e-07 ; scaled +FTFE_ FTFE_ 1 0.000588931 5e-07 ; scaled +CTFE O 1 0.0023009528 1.5818407e-06 +CTFE_ O 1 0.00162702 1.11853e-06 ; scaled +CTFE O_ 1 0.00162702 1.11853e-06 ; scaled +CTFE_ O_ 1 0.00115048 7.9092e-07 ; scaled +CTFE OM 1 0.0023009528 1.5818407e-06 +CTFE_ OM 1 0.00162702 1.11853e-06 ; scaled +CTFE OM_ 1 0.00162702 1.11853e-06 ; scaled +CTFE_ OM_ 1 0.00115048 7.9092e-07 ; scaled +CTFE OA 1 0.0023009528 2.066625e-06 +CTFE_ OA 1 0.00162702 1.46132e-06 ; scaled +CTFE OA_ 1 0.00162702 1.46132e-06 ; scaled +CTFE_ OA_ 1 0.00115048 1.03331e-06 ; scaled +CTFE OE 1 0.0023009528 2.066625e-06 +CTFE_ OE 1 0.00162702 1.46132e-06 ; scaled +CTFE OE_ 1 0.00162702 1.46132e-06 ; scaled +CTFE_ OE_ 1 0.00115048 1.03331e-06 ; scaled +CTFE OW 1 0.0024751208 2.981451e-06 +CTFE_ OW 1 0.00175017 2.1082e-06 ; scaled +CTFE OW_ 1 0.00175017 2.1082e-06 ; scaled +CTFE_ OW_ 1 0.00123756 1.49073e-06 ; scaled +CTFE N 1 0.0023880368 2.389937e-06 +CTFE_ N 1 0.0016886 1.68994e-06 ; scaled +CTFE N_ 1 0.0016886 1.68994e-06 ; scaled +CTFE_ N_ 1 0.00119402 1.19497e-06 ; scaled +CTFE NT 1 0.0023880368 2.389937e-06 +CTFE_ NT 1 0.0016886 1.68994e-06 ; scaled +CTFE NT_ 1 0.0016886 1.68994e-06 ; scaled +CTFE_ NT_ 1 0.00119402 1.19497e-06 ; scaled +CTFE NL 1 0.0023880368 2.389937e-06 +CTFE_ NL 1 0.0016886 1.68994e-06 ; scaled +CTFE NL_ 1 0.0016886 1.68994e-06 ; scaled +CTFE_ NL_ 1 0.00119402 1.19497e-06 ; scaled +CTFE NR 1 0.0023880368 2.389937e-06 +CTFE_ NR 1 0.0016886 1.68994e-06 ; scaled +CTFE NR_ 1 0.0016886 1.68994e-06 ; scaled +CTFE_ NR_ 1 0.00119402 1.19497e-06 ; scaled +CTFE NZ 1 0.0023880368 2.389937e-06 +CTFE_ NZ 1 0.0016886 1.68994e-06 ; scaled +CTFE NZ_ 1 0.0016886 1.68994e-06 ; scaled +CTFE_ NZ_ 1 0.00119402 1.19497e-06 ; scaled +CTFE NE 1 0.0023880368 2.389937e-06 +CTFE_ NE 1 0.0016886 1.68994e-06 ; scaled +CTFE NE_ 1 0.0016886 1.68994e-06 ; scaled +CTFE_ NE_ 1 0.00119402 1.19497e-06 ; scaled +CTFE C 1 0.0023406244 3.374569e-06 +CTFE_ C 1 0.00165507 2.38618e-06 ; scaled +CTFE C_ 1 0.00165507 2.38618e-06 ; scaled +CTFE_ C_ 1 0.00117031 1.68728e-06 ; scaled +CTFE CH0 1 0.0023406244 3.374569e-06 +CTFE_ CH0 1 0.00165507 2.38618e-06 ; scaled +CTFE CH0_ 1 0.00165507 2.38618e-06 ; scaled +CTFE_ CH0_ 1 0.00117031 1.68728e-06 ; scaled +CTFE CH1 1 0.0026105848 3.550921e-06 +CTFE_ CH1 1 0.00184596 2.51088e-06 ; scaled +CTFE CH1_ 1 0.00184596 2.51088e-06 ; scaled +CTFE_ CH1_ 1 0.00130529 1.77546e-06 ; scaled +CTFE CH2 1 0.0033251574 4.0002446e-06 +CTFE_ CH2 1 0.00235124 2.8286e-06 ; scaled +CTFE CH2_ 1 0.00235124 2.8286e-06 ; scaled +CTFE_ CH2_ 1 0.00166258 2.00012e-06 ; scaled +CTFE CH3 1 0.0040048964 4.5112715e-06 +CTFE_ CH3 1 0.00283189 3.18995e-06 ; scaled +CTFE CH3_ 1 0.00283189 3.18995e-06 ; scaled +CTFE_ CH3_ 1 0.00200245 2.25564e-06 ; scaled +CTFE CH4 1 0.005554024 1.0768494e-05 +CTFE_ CH4 1 0.00392729 7.61448e-06 ; scaled +CTFE CH4_ 1 0.00392729 7.61448e-06 ; scaled +CTFE_ CH4_ 1 0.00277701 5.38425e-06 ; scaled +CTFE CH2r 1 0.0033251574 4.0002446e-06 +CTFE_ CH2r 1 0.00235124 2.8286e-06 ; scaled +CTFE CH2r_ 1 0.00235124 2.8286e-06 ; scaled +CTFE_ CH2r_ 1 0.00166258 2.00012e-06 ; scaled +CTFE CR1 1 0.003597053 5.301582e-06 +CTFE_ CR1 1 0.0025435 3.74878e-06 ; scaled +CTFE CR1_ 1 0.0025435 3.74878e-06 ; scaled +CTFE_ CR1_ 1 0.00179853 2.65079e-06 ; scaled +CTFE HC 1 0.000445096 2.25951e-07 +CTFE_ HC 1 0.00031473 1.59771e-07 ; scaled +CTFE HC_ 1 0.00031473 1.59771e-07 ; scaled +CTFE_ HC_ 1 0.000222548 1.12976e-07 ; scaled +CTFE H 1 0 0 +CTFE_ H 1 0 0 ; scaled +CTFE H_ 1 0 0 ; scaled +CTFE_ H_ 1 0 0 ; scaled +CTFE DUM 1 0 0 +CTFE_ DUM 1 0 0 ; scaled +CTFE DUM_ 1 0 0 ; scaled +CTFE_ DUM_ 1 0 0 ; scaled +CTFE S 1 0.0048341296 6.642592e-06 +CTFE_ S 1 0.00341825 4.69702e-06 ; scaled +CTFE S_ 1 0.00341825 4.69702e-06 ; scaled +CTFE_ S_ 1 0.00241706 3.3213e-06 ; scaled +CTFE CU1+ 1 0.000989371 1.3151083e-07 +CTFE_ CU1+ 1 0.000699591 9.29922e-08 ; scaled +CTFE CU1+_ 1 0.000699591 9.29922e-08 ; scaled +CTFE_ CU1+_ 1 0.000494685 6.57554e-08 ; scaled +CTFE CU2+ 1 0.000989371 1.3151083e-07 +CTFE_ CU2+ 1 0.000699591 9.29922e-08 ; scaled +CTFE CU2+_ 1 0.000699591 9.29922e-08 ; scaled +CTFE_ CU2+_ 1 0.000494685 6.57554e-08 ; scaled +CTFE FE 1 0 0 +CTFE_ FE 1 0 0 ; scaled +CTFE FE_ 1 0 0 ; scaled +CTFE_ FE_ 1 0 0 ; scaled +CTFE ZN2+ 1 0.000989371 1.7848292e-07 +CTFE_ ZN2+ 1 0.000699591 1.26206e-07 ; scaled +CTFE ZN2+_ 1 0.000699591 1.26206e-07 ; scaled +CTFE_ ZN2+_ 1 0.000494685 8.92415e-08 ; scaled +CTFE MG2+ 1 0.0003909104 1.0724406e-07 +CTFE_ MG2+ 1 0.000276415 7.5833e-08 ; scaled +CTFE MG2+_ 1 0.000276415 7.5833e-08 ; scaled +CTFE_ MG2+_ 1 0.000195455 5.3622e-08 ; scaled +CTFE CA2+ 1 0.001533646 1.2963709e-06 +CTFE_ CA2+ 1 0.00108445 9.16673e-07 ; scaled +CTFE CA2+_ 1 0.00108445 9.16673e-07 ; scaled +CTFE_ CA2+_ 1 0.000766823 6.48185e-07 ; scaled +CTFE P 1 0.005873332 8.654107e-06 +CTFE_ P 1 0.00415307 6.11938e-06 ; scaled +CTFE P_ 1 0.00415307 6.11938e-06 ; scaled +CTFE_ P_ 1 0.00293667 4.32705e-06 ; scaled +CTFE AR 1 0.003829277 5.764506e-06 +CTFE_ AR 1 0.00270771 4.07612e-06 ; scaled +CTFE AR_ 1 0.00270771 4.07612e-06 ; scaled +CTFE_ AR_ 1 0.00191464 2.88225e-06 ; scaled +CTFE F 1 0.0016604016 1.6022314e-06 +CTFE_ F 1 0.00117408 1.13295e-06 ; scaled +CTFE F_ 1 0.00117408 1.13295e-06 ; scaled +CTFE_ F_ 1 0.000830201 8.01116e-07 ; scaled +CTFE CL 1 0.0045293356 7.184507e-06 +CTFE_ CL 1 0.00320272 5.08021e-06 ; scaled +CTFE CL_ 1 0.00320272 5.08021e-06 ; scaled +CTFE_ CL_ 1 0.00226467 3.59225e-06 ; scaled +CTFE BR 1 0.008045594 1.4865004e-05 +CTFE_ BR 1 0.00568909 1.05111e-05 ; scaled +CTFE BR_ 1 0.00568909 1.05111e-05 ; scaled +CTFE_ BR_ 1 0.0040228 7.4325e-06 ; scaled +CTFE CMet 1 0.0045578798 8.0828e-06 +CTFE_ CMet 1 0.00322291 5.7154e-06 ; scaled +CTFE CMet_ 1 0.00322291 5.7154e-06 ; scaled +CTFE_ CMet_ 1 0.00227894 4.0414e-06 ; scaled +CTFE OMet 1 0.0023009528 2.801425e-06 +CTFE_ OMet 1 0.00162702 1.98091e-06 ; scaled +CTFE OMet_ 1 0.00162702 1.98091e-06 ; scaled +CTFE_ OMet_ 1 0.00115048 1.40071e-06 ; scaled +CTFE NA+ 1 0.00041069782 2.66365e-07 +CTFE_ NA+ 1 0.000290407 1.88348e-07 ; scaled +CTFE NA+_ 1 0.000290407 1.88348e-07 ; scaled +CTFE_ NA+_ 1 0.000205349 1.33182e-07 ; scaled +CTFE CL- 1 0.00568465 1.899458e-05 +CTFE_ CL- 1 0.00401965 1.34312e-05 ; scaled +CTFE CL-_ 1 0.00401965 1.34312e-05 ; scaled +CTFE_ CL-_ 1 0.00284233 9.49729e-06 ; scaled +CTFE CChl 1 0.002481507 3.703392e-06 +CTFE_ CChl 1 0.00175469 2.61869e-06 ; scaled +CTFE CChl_ 1 0.00175469 2.61869e-06 ; scaled +CTFE_ CChl_ 1 0.00124075 1.8517e-06 ; scaled +CTFE CLChl 1 0.0044094016 6.8154537e-06 +CTFE_ CLChl 1 0.00311792 4.81925e-06 ; scaled +CTFE CLChl_ 1 0.00311792 4.81925e-06 ; scaled +CTFE_ CLChl_ 1 0.0022047 3.40773e-06 ; scaled +CTFE HChl 1 0.0002970532 1.2045944e-07 +CTFE_ HChl 1 0.000210048 8.51777e-08 ; scaled +CTFE HChl_ 1 0.000210048 8.51777e-08 ; scaled +CTFE_ HChl_ 1 0.000148527 6.02297e-08 ; scaled +CTFE SDmso 1 0.0049720126 8.5174342e-06 +CTFE_ SDmso 1 0.00351574 6.02274e-06 ; scaled +CTFE SDmso_ 1 0.00351574 6.02274e-06 ; scaled +CTFE_ SDmso_ 1 0.00248601 4.25872e-06 ; scaled +CTFE CDmso 1 0.004743659 9.482594e-06 +CTFE_ CDmso 1 0.00335427 6.70521e-06 ; scaled +CTFE CDmso_ 1 0.00335427 6.70521e-06 ; scaled +CTFE_ CDmso_ 1 0.00237183 4.7413e-06 ; scaled +CTFE ODmso 1 0.0023054038 1.5924218e-06 +CTFE_ ODmso 1 0.00163017 1.12601e-06 ; scaled +CTFE ODmso_ 1 0.00163017 1.12601e-06 ; scaled +CTFE_ ODmso_ 1 0.0011527 7.96211e-07 ; scaled +CTFE CCl4 1 0.002481507 5.0642416e-06 +CTFE_ CCl4 1 0.00175469 3.58096e-06 ; scaled +CTFE CCl4_ 1 0.00175469 3.58096e-06 ; scaled +CTFE_ CCl4_ 1 0.00124075 2.53212e-06 ; scaled +CTFE CLCl4 1 0.0042187844 6.5639684e-06 +CTFE_ CLCl4 1 0.00298313 4.64143e-06 ; scaled +CTFE CLCl4_ 1 0.00298313 4.64143e-06 ; scaled +CTFE_ CLCl4_ 1 0.00210939 3.28198e-06 ; scaled +CTFE FTFE 1 0.0016604016 1.837e-06 +CTFE_ FTFE 1 0.00117408 1.29896e-06 ; scaled +CTFE FTFE_ 1 0.00117408 1.29896e-06 ; scaled +CTFE_ FTFE_ 1 0.000830201 9.185e-07 ; scaled +CTFE CTFE 1 0.0023406244 3.374569e-06 +CTFE_ CTFE 1 0.00165507 2.38618e-06 ; scaled +CTFE CTFE_ 1 0.00165507 2.38618e-06 ; scaled +CTFE_ CTFE_ 1 0.00117031 1.68728e-06 ; scaled +CHTFE O 1 0.0040088324 4.3718047e-06 +CHTFE_ O 1 0.00283467 3.09133e-06 ; scaled +CHTFE O_ 1 0.00283467 3.09133e-06 ; scaled +CHTFE_ O_ 1 0.00200442 2.1859e-06 ; scaled +CHTFE OM 1 0.0040088324 4.3718047e-06 +CHTFE_ OM 1 0.00283467 3.09133e-06 ; scaled +CHTFE OM_ 1 0.00283467 3.09133e-06 ; scaled +CHTFE_ OM_ 1 0.00200442 2.1859e-06 ; scaled +CHTFE OA 1 0.0040088324 5.711625e-06 +CHTFE_ OA 1 0.00283467 4.03873e-06 ; scaled +CHTFE OA_ 1 0.00283467 4.03873e-06 ; scaled +CHTFE_ OA_ 1 0.00200442 2.85581e-06 ; scaled +CHTFE OE 1 0.0040088324 5.711625e-06 +CHTFE_ OE 1 0.00283467 4.03873e-06 ; scaled +CHTFE OE_ 1 0.00283467 4.03873e-06 ; scaled +CHTFE_ OE_ 1 0.00200442 2.85581e-06 ; scaled +CHTFE OW 1 0.0043122764 8.239971e-06 +CHTFE_ OW 1 0.00304924 5.82654e-06 ; scaled +CHTFE OW_ 1 0.00304924 5.82654e-06 ; scaled +CHTFE_ OW_ 1 0.00215614 4.11999e-06 ; scaled +CHTFE N 1 0.0041605544 6.605177e-06 +CHTFE_ N 1 0.00294196 4.67057e-06 ; scaled +CHTFE N_ 1 0.00294196 4.67057e-06 ; scaled +CHTFE_ N_ 1 0.00208028 3.30259e-06 ; scaled +CHTFE NT 1 0.0041605544 6.605177e-06 +CHTFE_ NT 1 0.00294196 4.67057e-06 ; scaled +CHTFE NT_ 1 0.00294196 4.67057e-06 ; scaled +CHTFE_ NT_ 1 0.00208028 3.30259e-06 ; scaled +CHTFE NL 1 0.0041605544 6.605177e-06 +CHTFE_ NL 1 0.00294196 4.67057e-06 ; scaled +CHTFE NL_ 1 0.00294196 4.67057e-06 ; scaled +CHTFE_ NL_ 1 0.00208028 3.30259e-06 ; scaled +CHTFE NR 1 0.0041605544 6.605177e-06 +CHTFE_ NR 1 0.00294196 4.67057e-06 ; scaled +CHTFE NR_ 1 0.00294196 4.67057e-06 ; scaled +CHTFE_ NR_ 1 0.00208028 3.30259e-06 ; scaled +CHTFE NZ 1 0.0041605544 6.605177e-06 +CHTFE_ NZ 1 0.00294196 4.67057e-06 ; scaled +CHTFE NZ_ 1 0.00294196 4.67057e-06 ; scaled +CHTFE_ NZ_ 1 0.00208028 3.30259e-06 ; scaled +CHTFE NE 1 0.0041605544 6.605177e-06 +CHTFE_ NE 1 0.00294196 4.67057e-06 ; scaled +CHTFE NE_ 1 0.00294196 4.67057e-06 ; scaled +CHTFE_ NE_ 1 0.00208028 3.30259e-06 ; scaled +CHTFE C 1 0.0040779502 9.326449e-06 +CHTFE_ C 1 0.00288355 6.5948e-06 ; scaled +CHTFE C_ 1 0.00288355 6.5948e-06 ; scaled +CHTFE_ C_ 1 0.00203898 4.66322e-06 ; scaled +CHTFE CH0 1 0.0040779502 9.326449e-06 +CHTFE_ CH0 1 0.00288355 6.5948e-06 ; scaled +CHTFE CH0_ 1 0.00288355 6.5948e-06 ; scaled +CHTFE_ CH0_ 1 0.00203898 4.66322e-06 ; scaled +CHTFE CH1 1 0.0045482884 9.813841e-06 +CHTFE_ CH1 1 0.00321613 6.93943e-06 ; scaled +CHTFE CH1_ 1 0.00321613 6.93943e-06 ; scaled +CHTFE_ CH1_ 1 0.00227414 4.90692e-06 ; scaled +CHTFE CH2 1 0.0057932517 1.1055657e-05 +CHTFE_ CH2 1 0.00409645 7.81753e-06 ; scaled +CHTFE CH2_ 1 0.00409645 7.81753e-06 ; scaled +CHTFE_ CH2_ 1 0.00289663 5.52783e-06 ; scaled +CHTFE CH3 1 0.0069775262 1.2468005e-05 +CHTFE_ CH3 1 0.00493386 8.81621e-06 ; scaled +CHTFE CH3_ 1 0.00493386 8.81621e-06 ; scaled +CHTFE_ CH3_ 1 0.00348876 6.234e-06 ; scaled +CHTFE CH4 1 0.009676492 2.9761374e-05 +CHTFE_ CH4 1 0.00684231 2.10445e-05 ; scaled +CHTFE CH4_ 1 0.00684231 2.10445e-05 ; scaled +CHTFE_ CH4_ 1 0.00483825 1.48807e-05 ; scaled +CHTFE CH2r 1 0.0057932517 1.1055657e-05 +CHTFE_ CH2r 1 0.00409645 7.81753e-06 ; scaled +CHTFE CH2r_ 1 0.00409645 7.81753e-06 ; scaled +CHTFE_ CH2r_ 1 0.00289663 5.52783e-06 ; scaled +CHTFE CR1 1 0.0062669615 1.4652222e-05 +CHTFE_ CR1 1 0.00443141 1.03607e-05 ; scaled +CHTFE CR1_ 1 0.00443141 1.03607e-05 ; scaled +CHTFE_ CR1_ 1 0.00313348 7.32611e-06 ; scaled +CHTFE HC 1 0.000775468 6.24471e-07 +CHTFE_ HC 1 0.000548339 4.41568e-07 ; scaled +CHTFE HC_ 1 0.000548339 4.41568e-07 ; scaled +CHTFE_ HC_ 1 0.000387734 3.12235e-07 ; scaled +CHTFE H 1 0 0 +CHTFE_ H 1 0 0 ; scaled +CHTFE H_ 1 0 0 ; scaled +CHTFE_ H_ 1 0 0 ; scaled +CHTFE DUM 1 0 0 +CHTFE_ DUM 1 0 0 ; scaled +CHTFE DUM_ 1 0 0 ; scaled +CHTFE_ DUM_ 1 0 0 ; scaled +CHTFE S 1 0.0084222568 1.8358432e-05 +CHTFE_ S 1 0.00595543 1.29814e-05 ; scaled +CHTFE S_ 1 0.00595543 1.29814e-05 ; scaled +CHTFE_ S_ 1 0.00421113 9.17922e-06 ; scaled +CHTFE CU1+ 1 0.0017237305 3.6346243e-07 +CHTFE_ CU1+ 1 0.00121886 2.57007e-07 ; scaled +CHTFE CU1+_ 1 0.00121886 2.57007e-07 ; scaled +CHTFE_ CU1+_ 1 0.000861865 1.81731e-07 ; scaled +CHTFE CU2+ 1 0.0017237305 3.6346243e-07 +CHTFE_ CU2+ 1 0.00121886 2.57007e-07 ; scaled +CHTFE CU2+_ 1 0.00121886 2.57007e-07 ; scaled +CHTFE_ CU2+_ 1 0.000861865 1.81731e-07 ; scaled +CHTFE FE 1 0 0 +CHTFE_ FE 1 0 0 ; scaled +CHTFE FE_ 1 0 0 ; scaled +CHTFE_ FE_ 1 0 0 ; scaled +CHTFE ZN2+ 1 0.0017237305 4.9328132e-07 +CHTFE_ ZN2+ 1 0.00121886 3.48803e-07 ; scaled +CHTFE ZN2+_ 1 0.00121886 3.48803e-07 ; scaled +CHTFE_ ZN2+_ 1 0.000861865 2.46641e-07 ; scaled +CHTFE MG2+ 1 0.0006810632 2.9639526e-07 +CHTFE_ MG2+ 1 0.000481584 2.09583e-07 ; scaled +CHTFE MG2+_ 1 0.000481584 2.09583e-07 ; scaled +CHTFE_ MG2+_ 1 0.000340532 1.48198e-07 ; scaled +CHTFE CA2+ 1 0.002671993 3.5828389e-06 +CHTFE_ CA2+ 1 0.00188938 2.53345e-06 ; scaled +CHTFE CA2+_ 1 0.00188938 2.53345e-06 ; scaled +CHTFE_ CA2+_ 1 0.001336 1.79142e-06 ; scaled +CHTFE P 1 0.010232806 2.3917747e-05 +CHTFE_ P 1 0.00723569 1.69124e-05 ; scaled +CHTFE P_ 1 0.00723569 1.69124e-05 ; scaled +CHTFE_ P_ 1 0.0051164 1.19589e-05 ; scaled +CHTFE AR 1 0.0066715535 1.5931626e-05 +CHTFE_ AR 1 0.0047175 1.12654e-05 ; scaled +CHTFE AR_ 1 0.0047175 1.12654e-05 ; scaled +CHTFE_ AR_ 1 0.00333578 7.96581e-06 ; scaled +CHTFE F 1 0.0028928328 4.4281594e-06 +CHTFE_ F 1 0.00204554 3.13118e-06 ; scaled +CHTFE F_ 1 0.00204554 3.13118e-06 ; scaled +CHTFE_ F_ 1 0.00144642 2.21408e-06 ; scaled +CHTFE CL 1 0.0078912298 1.9856147e-05 +CHTFE_ CL 1 0.00557994 1.40404e-05 ; scaled +CHTFE CL_ 1 0.00557994 1.40404e-05 ; scaled +CHTFE_ CL_ 1 0.00394561 9.92807e-06 ; scaled +CHTFE BR 1 0.014017427 4.1083084e-05 +CHTFE_ BR 1 0.00991182 2.90501e-05 ; scaled +CHTFE BR_ 1 0.00991182 2.90501e-05 ; scaled +CHTFE_ BR_ 1 0.00700871 2.05415e-05 ; scaled +CHTFE CMet 1 0.0079409609 2.23388e-05 +CHTFE_ CMet 1 0.00561511 1.57959e-05 ; scaled +CHTFE CMet_ 1 0.00561511 1.57959e-05 ; scaled +CHTFE_ CMet_ 1 0.00397048 1.11694e-05 ; scaled +CHTFE OMet 1 0.0040088324 7.742425e-06 +CHTFE_ OMet 1 0.00283467 5.47472e-06 ; scaled +CHTFE OMet_ 1 0.00283467 5.47472e-06 ; scaled +CHTFE_ OMet_ 1 0.00200442 3.87121e-06 ; scaled +CHTFE NA+ 1 0.00071553781 7.36165e-07 +CHTFE_ NA+ 1 0.000505962 5.20547e-07 ; scaled +CHTFE NA+_ 1 0.000505962 5.20547e-07 ; scaled +CHTFE_ NA+_ 1 0.000357769 3.68083e-07 ; scaled +CHTFE CL- 1 0.009904075 5.249618e-05 +CHTFE_ CL- 1 0.00700324 3.71204e-05 ; scaled +CHTFE CL-_ 1 0.00700324 3.71204e-05 ; scaled +CHTFE_ CL-_ 1 0.00495204 2.62481e-05 ; scaled +CHTFE CChl 1 0.0043234027 1.0235232e-05 +CHTFE_ CChl 1 0.00305711 7.2374e-06 ; scaled +CHTFE CChl_ 1 0.00305711 7.2374e-06 ; scaled +CHTFE_ CChl_ 1 0.0021617 5.11762e-06 ; scaled +CHTFE CLChl 1 0.0076822749 1.8836178e-05 +CHTFE_ CLChl 1 0.00543219 1.33192e-05 ; scaled +CHTFE CLChl_ 1 0.00543219 1.33192e-05 ; scaled +CHTFE_ CLChl_ 1 0.00384114 9.41809e-06 ; scaled +CHTFE HChl 1 0.0005175406 3.329192e-07 +CHTFE_ HChl 1 0.000365956 2.35409e-07 ; scaled +CHTFE HChl_ 1 0.000365956 2.35409e-07 ; scaled +CHTFE_ HChl_ 1 0.00025877 1.6646e-07 ; scaled +CHTFE SDmso 1 0.0086624833 2.3540018e-05 +CHTFE_ SDmso 1 0.0061253 1.66453e-05 ; scaled +CHTFE SDmso_ 1 0.0061253 1.66453e-05 ; scaled +CHTFE_ SDmso_ 1 0.00433124 1.177e-05 ; scaled +CHTFE CDmso 1 0.0082646345 2.6207474e-05 +CHTFE_ CDmso 1 0.00584398 1.85315e-05 ; scaled +CHTFE CDmso_ 1 0.00584398 1.85315e-05 ; scaled +CHTFE_ CDmso_ 1 0.00413232 1.31037e-05 ; scaled +CHTFE ODmso 1 0.0040165871 4.4010482e-06 +CHTFE_ ODmso 1 0.00284016 3.11201e-06 ; scaled +CHTFE ODmso_ 1 0.00284016 3.11201e-06 ; scaled +CHTFE_ ODmso_ 1 0.00200829 2.20052e-06 ; scaled +CHTFE CCl4 1 0.0043234027 1.3996274e-05 +CHTFE_ CCl4 1 0.00305711 9.89686e-06 ; scaled +CHTFE CCl4_ 1 0.00305711 9.89686e-06 ; scaled +CHTFE_ CCl4_ 1 0.0021617 6.99814e-06 ; scaled +CHTFE CLCl4 1 0.0073501723 1.8141136e-05 +CHTFE_ CLCl4 1 0.00519736 1.28277e-05 ; scaled +CHTFE CLCl4_ 1 0.00519736 1.28277e-05 ; scaled +CHTFE_ CLCl4_ 1 0.00367509 9.07057e-06 ; scaled +CHTFE FTFE 1 0.0028928328 5.077e-06 +CHTFE_ FTFE 1 0.00204554 3.58998e-06 ; scaled +CHTFE FTFE_ 1 0.00204554 3.58998e-06 ; scaled +CHTFE_ FTFE_ 1 0.00144642 2.5385e-06 ; scaled +CHTFE CTFE 1 0.0040779502 9.326449e-06 +CHTFE_ CTFE 1 0.00288355 6.5948e-06 ; scaled +CHTFE CTFE_ 1 0.00288355 6.5948e-06 ; scaled +CHTFE_ CTFE_ 1 0.00203898 4.66322e-06 ; scaled +CHTFE CHTFE 1 0.0071048041 2.5775929e-05 +CHTFE_ CHTFE 1 0.00502386 1.82263e-05 ; scaled +CHTFE CHTFE_ 1 0.00502386 1.82263e-05 ; scaled +CHTFE_ CHTFE_ 1 0.0035524 1.2888e-05 ; scaled +OTFE O 1 0.0022619536 1.0565697e-06 +OTFE_ O 1 0.00159944 7.47108e-07 ; scaled +OTFE O_ 1 0.00159944 7.47108e-07 ; scaled +OTFE_ O_ 1 0.00113098 5.28285e-07 ; scaled +OTFE OM 1 0.0022619536 1.0565697e-06 +OTFE_ OM 1 0.00159944 7.47108e-07 ; scaled +OTFE OM_ 1 0.00159944 7.47108e-07 ; scaled +OTFE_ OM_ 1 0.00113098 5.28285e-07 ; scaled +OTFE OA 1 0.0022619536 1.380375e-06 +OTFE_ OA 1 0.00159944 9.76073e-07 ; scaled +OTFE OA_ 1 0.00159944 9.76073e-07 ; scaled +OTFE_ OA_ 1 0.00113098 6.90188e-07 ; scaled +OTFE OE 1 0.0022619536 1.380375e-06 +OTFE_ OE 1 0.00159944 9.76073e-07 ; scaled +OTFE OE_ 1 0.00159944 9.76073e-07 ; scaled +OTFE_ OE_ 1 0.00113098 6.90188e-07 ; scaled +OTFE OW 1 0.0024331696 1.991421e-06 +OTFE_ OW 1 0.00172051 1.40815e-06 ; scaled +OTFE OW_ 1 0.00172051 1.40815e-06 ; scaled +OTFE_ OW_ 1 0.00121658 9.95711e-07 ; scaled +OTFE N 1 0.0023475616 1.596327e-06 +OTFE_ N 1 0.00165998 1.12877e-06 ; scaled +OTFE N_ 1 0.00165998 1.12877e-06 ; scaled +OTFE_ N_ 1 0.00117378 7.98163e-07 ; scaled +OTFE NT 1 0.0023475616 1.596327e-06 +OTFE_ NT 1 0.00165998 1.12877e-06 ; scaled +OTFE NT_ 1 0.00165998 1.12877e-06 ; scaled +OTFE_ NT_ 1 0.00117378 7.98163e-07 ; scaled +OTFE NL 1 0.0023475616 1.596327e-06 +OTFE_ NL 1 0.00165998 1.12877e-06 ; scaled +OTFE NL_ 1 0.00165998 1.12877e-06 ; scaled +OTFE_ NL_ 1 0.00117378 7.98163e-07 ; scaled +OTFE NR 1 0.0023475616 1.596327e-06 +OTFE_ NR 1 0.00165998 1.12877e-06 ; scaled +OTFE NR_ 1 0.00165998 1.12877e-06 ; scaled +OTFE_ NR_ 1 0.00117378 7.98163e-07 ; scaled +OTFE NZ 1 0.0023475616 1.596327e-06 +OTFE_ NZ 1 0.00165998 1.12877e-06 ; scaled +OTFE NZ_ 1 0.00165998 1.12877e-06 ; scaled +OTFE_ NZ_ 1 0.00117378 7.98163e-07 ; scaled +OTFE NE 1 0.0023475616 1.596327e-06 +OTFE_ NE 1 0.00165998 1.12877e-06 ; scaled +OTFE NE_ 1 0.00165998 1.12877e-06 ; scaled +OTFE_ NE_ 1 0.00117378 7.98163e-07 ; scaled +OTFE C 1 0.0023009528 2.253999e-06 +OTFE_ C 1 0.00162702 1.59382e-06 ; scaled +OTFE C_ 1 0.00162702 1.59382e-06 ; scaled +OTFE_ C_ 1 0.00115048 1.127e-06 ; scaled +OTFE CH0 1 0.0023009528 2.253999e-06 +OTFE_ CH0 1 0.00162702 1.59382e-06 ; scaled +OTFE CH0_ 1 0.00162702 1.59382e-06 ; scaled +OTFE_ CH0_ 1 0.00115048 1.127e-06 ; scaled +OTFE CH1 1 0.0025663376 2.371791e-06 +OTFE_ CH1 1 0.00181467 1.67711e-06 ; scaled +OTFE CH1_ 1 0.00181467 1.67711e-06 ; scaled +OTFE_ CH1_ 1 0.00128317 1.1859e-06 ; scaled +OTFE CH2 1 0.0032687988 2.6719108e-06 +OTFE_ CH2 1 0.00231139 1.88933e-06 ; scaled +OTFE CH2_ 1 0.00231139 1.88933e-06 ; scaled +OTFE_ CH2_ 1 0.0016344 1.33596e-06 ; scaled +OTFE CH3 1 0.0039370168 3.0132445e-06 +OTFE_ CH3 1 0.00278389 2.13069e-06 ; scaled +OTFE CH3_ 1 0.00278389 2.13069e-06 ; scaled +OTFE_ CH3_ 1 0.00196851 1.50662e-06 ; scaled +OTFE CH4 1 0.005459888 7.192674e-06 +OTFE_ CH4 1 0.00386072 5.08599e-06 ; scaled +OTFE CH4_ 1 0.00386072 5.08599e-06 ; scaled +OTFE_ CH4_ 1 0.00272994 3.59634e-06 ; scaled +OTFE CH2r 1 0.0032687988 2.6719108e-06 +OTFE_ CH2r 1 0.00231139 1.88933e-06 ; scaled +OTFE CH2r_ 1 0.00231139 1.88933e-06 ; scaled +OTFE_ CH2r_ 1 0.0016344 1.33596e-06 ; scaled +OTFE CR1 1 0.003536086 3.541122e-06 +OTFE_ CR1 1 0.00250039 2.50395e-06 ; scaled +OTFE CR1_ 1 0.00250039 2.50395e-06 ; scaled +OTFE_ CR1_ 1 0.00176804 1.77056e-06 ; scaled +OTFE HC 1 0.000437552 1.50921e-07 +OTFE_ HC 1 0.000309396 1.06717e-07 ; scaled +OTFE HC_ 1 0.000309396 1.06717e-07 ; scaled +OTFE_ HC_ 1 0.000218776 7.54605e-08 ; scaled +OTFE H 1 0 0 +OTFE_ H 1 0 0 ; scaled +OTFE H_ 1 0 0 ; scaled +OTFE_ H_ 1 0 0 ; scaled +OTFE DUM 1 0 0 +OTFE_ DUM 1 0 0 ; scaled +OTFE DUM_ 1 0 0 ; scaled +OTFE_ DUM_ 1 0 0 ; scaled +OTFE S 1 0.0047521952 4.436832e-06 +OTFE_ S 1 0.00336031 3.13731e-06 ; scaled +OTFE S_ 1 0.00336031 3.13731e-06 ; scaled +OTFE_ S_ 1 0.0023761 2.21842e-06 ; scaled +OTFE CU1+ 1 0.000972602 8.784093e-08 +OTFE_ CU1+ 1 0.000687733 6.21129e-08 ; scaled +OTFE CU1+_ 1 0.000687733 6.21129e-08 ; scaled +OTFE_ CU1+_ 1 0.000486301 4.39205e-08 ; scaled +OTFE CU2+ 1 0.000972602 8.784093e-08 +OTFE_ CU2+ 1 0.000687733 6.21129e-08 ; scaled +OTFE CU2+_ 1 0.000687733 6.21129e-08 ; scaled +OTFE_ CU2+_ 1 0.000486301 4.39205e-08 ; scaled +OTFE FE 1 0 0 +OTFE_ FE 1 0 0 ; scaled +OTFE FE_ 1 0 0 ; scaled +OTFE_ FE_ 1 0 0 ; scaled +OTFE ZN2+ 1 0.000972602 1.1921532e-07 +OTFE_ ZN2+ 1 0.000687733 8.4298e-08 ; scaled +OTFE ZN2+_ 1 0.000687733 8.4298e-08 ; scaled +OTFE_ ZN2+_ 1 0.000486301 5.96077e-08 ; scaled +OTFE MG2+ 1 0.0003842848 7.163226e-08 +OTFE_ MG2+ 1 0.00027173 5.06517e-08 ; scaled +OTFE MG2+_ 1 0.00027173 5.06517e-08 ; scaled +OTFE_ MG2+_ 1 0.000192142 3.58161e-08 ; scaled +OTFE CA2+ 1 0.001507652 8.658939e-07 +OTFE_ CA2+ 1 0.00106607 6.12279e-07 ; scaled +OTFE CA2+_ 1 0.00106607 6.12279e-07 ; scaled +OTFE_ CA2+_ 1 0.000753826 4.32947e-07 ; scaled +OTFE P 1 0.005773784 5.780397e-06 +OTFE_ P 1 0.00408268 4.08736e-06 ; scaled +OTFE P_ 1 0.00408268 4.08736e-06 ; scaled +OTFE_ P_ 1 0.00288689 2.8902e-06 ; scaled +OTFE AR 1 0.003764374 3.850326e-06 +OTFE_ AR 1 0.00266181 2.72259e-06 ; scaled +OTFE AR_ 1 0.00266181 2.72259e-06 ; scaled +OTFE_ AR_ 1 0.00188219 1.92516e-06 ; scaled +OTFE F 1 0.0016322592 1.0701894e-06 +OTFE_ F 1 0.00115418 7.56738e-07 ; scaled +OTFE F_ 1 0.00115418 7.56738e-07 ; scaled +OTFE_ F_ 1 0.00081613 5.35095e-07 ; scaled +OTFE CL 1 0.0044525672 4.798797e-06 +OTFE_ CL 1 0.00314844 3.39326e-06 ; scaled +OTFE CL_ 1 0.00314844 3.39326e-06 ; scaled +OTFE_ CL_ 1 0.00222628 2.3994e-06 ; scaled +OTFE BR 1 0.007909228 9.928884e-06 +OTFE_ BR 1 0.00559267 7.02078e-06 ; scaled +OTFE BR_ 1 0.00559267 7.02078e-06 ; scaled +OTFE_ BR_ 1 0.00395461 4.96444e-06 ; scaled +OTFE CMet 1 0.0044806276 5.3988e-06 +OTFE_ CMet 1 0.00316828 3.81753e-06 ; scaled +OTFE CMet_ 1 0.00316828 3.81753e-06 ; scaled +OTFE_ CMet_ 1 0.00224031 2.6994e-06 ; scaled +OTFE OMet 1 0.0022619536 1.871175e-06 +OTFE_ OMet 1 0.00159944 1.32312e-06 ; scaled +OTFE OMet_ 1 0.00159944 1.32312e-06 ; scaled +OTFE_ OMet_ 1 0.00113098 9.35587e-07 ; scaled +OTFE NA+ 1 0.00040373684 1.77915e-07 +OTFE_ NA+ 1 0.000285485 1.25805e-07 ; scaled +OTFE NA+_ 1 0.000285485 1.25805e-07 ; scaled +OTFE_ NA+_ 1 0.000201868 8.89575e-08 ; scaled +OTFE CL- 1 0.0055883 1.268718e-05 +OTFE_ CL- 1 0.00395152 8.97119e-06 ; scaled +OTFE CL-_ 1 0.00395152 8.97119e-06 ; scaled +OTFE_ CL-_ 1 0.00279415 6.34359e-06 ; scaled +OTFE CChl 1 0.0024394475 2.473632e-06 +OTFE_ CChl 1 0.00172495 1.74912e-06 ; scaled +OTFE CChl_ 1 0.00172495 1.74912e-06 ; scaled +OTFE_ CChl_ 1 0.00121972 1.23682e-06 ; scaled +OTFE CLChl 1 0.004334666 4.5522927e-06 +OTFE_ CLChl 1 0.00306507 3.21896e-06 ; scaled +OTFE CLChl_ 1 0.00306507 3.21896e-06 ; scaled +OTFE_ CLChl_ 1 0.00216733 2.27615e-06 ; scaled +OTFE HChl 1 0.0002920184 8.0459298e-08 +OTFE_ HChl 1 0.000206488 5.68933e-08 ; scaled +OTFE HChl_ 1 0.000206488 5.68933e-08 ; scaled +OTFE_ HChl_ 1 0.000146009 4.02296e-08 ; scaled +OTFE SDmso 1 0.0048877412 5.6891082e-06 +OTFE_ SDmso 1 0.00345615 4.02281e-06 ; scaled +OTFE SDmso_ 1 0.00345615 4.02281e-06 ; scaled +OTFE_ SDmso_ 1 0.00244387 2.84455e-06 ; scaled +OTFE CDmso 1 0.004663258 6.333774e-06 +OTFE_ CDmso 1 0.00329742 4.47865e-06 ; scaled +OTFE CDmso_ 1 0.00329742 4.47865e-06 ; scaled +OTFE_ CDmso_ 1 0.00233163 3.16689e-06 ; scaled +OTFE ODmso 1 0.0022663291 1.0636372e-06 +OTFE_ ODmso 1 0.00160254 7.52105e-07 ; scaled +OTFE ODmso_ 1 0.00160254 7.52105e-07 ; scaled +OTFE_ ODmso_ 1 0.00113316 5.31819e-07 ; scaled +OTFE CCl4 1 0.0024394475 3.3825936e-06 +OTFE_ CCl4 1 0.00172495 2.39185e-06 ; scaled +OTFE CCl4_ 1 0.00172495 2.39185e-06 ; scaled +OTFE_ CCl4_ 1 0.00121972 1.6913e-06 ; scaled +OTFE CLCl4 1 0.0041472796 4.3843164e-06 +OTFE_ CLCl4 1 0.00293257 3.10018e-06 ; scaled +OTFE CLCl4_ 1 0.00293257 3.10018e-06 ; scaled +OTFE_ CLCl4_ 1 0.00207364 2.19216e-06 ; scaled +OTFE FTFE 1 0.0016322592 1.227e-06 +OTFE_ FTFE 1 0.00115418 8.6762e-07 ; scaled +OTFE FTFE_ 1 0.00115418 8.6762e-07 ; scaled +OTFE_ FTFE_ 1 0.00081613 6.135e-07 ; scaled +OTFE CTFE 1 0.0023009528 2.253999e-06 +OTFE_ CTFE 1 0.00162702 1.59382e-06 ; scaled +OTFE CTFE_ 1 0.00162702 1.59382e-06 ; scaled +OTFE_ CTFE_ 1 0.00115048 1.127e-06 ; scaled +OTFE CHTFE 1 0.0040088324 6.229479e-06 +OTFE_ CHTFE 1 0.00283467 4.40491e-06 ; scaled +OTFE CHTFE_ 1 0.00283467 4.40491e-06 ; scaled +OTFE_ CHTFE_ 1 0.00200442 3.11474e-06 ; scaled +OTFE OTFE 1 0.0022619536 1.505529e-06 +OTFE_ OTFE 1 0.00159944 1.06457e-06 ; scaled +OTFE OTFE_ 1 0.00159944 1.06457e-06 ; scaled +OTFE_ OTFE_ 1 0.00113098 7.52764e-07 ; scaled +CUrea O 1 0.0033247294 3.174359e-06 +CUrea_ O 1 0.00235094 2.24461e-06 ; scaled +CUrea O_ 1 0.00235094 2.24461e-06 ; scaled +CUrea_ O_ 1 0.00166236 1.58718e-06 ; scaled +CUrea OM 1 0.0033247294 3.174359e-06 +CUrea_ OM 1 0.00235094 2.24461e-06 ; scaled +CUrea OM_ 1 0.00235094 2.24461e-06 ; scaled +CUrea_ OM_ 1 0.00166236 1.58718e-06 ; scaled +CUrea OA 1 0.0033247294 4.1472e-06 +CUrea_ OA 1 0.00235094 2.93251e-06 ; scaled +CUrea OA_ 1 0.00235094 2.93251e-06 ; scaled +CUrea_ OA_ 1 0.00166236 2.0736e-06 ; scaled +CUrea OE 1 0.0033247294 4.1472e-06 +CUrea_ OE 1 0.00235094 2.93251e-06 ; scaled +CUrea OE_ 1 0.00235094 2.93251e-06 ; scaled +CUrea_ OE_ 1 0.00166236 2.0736e-06 ; scaled +CUrea OW 1 0.003576391 5.9830272e-06 +CUrea_ OW 1 0.00252889 4.23064e-06 ; scaled +CUrea OW_ 1 0.00252889 4.23064e-06 ; scaled +CUrea_ OW_ 1 0.0017882 2.99151e-06 ; scaled +CUrea N 1 0.0034505602 4.7960064e-06 +CUrea_ N 1 0.00243991 3.39129e-06 ; scaled +CUrea N_ 1 0.00243991 3.39129e-06 ; scaled +CUrea_ N_ 1 0.00172528 2.398e-06 ; scaled +CUrea NT 1 0.0034505602 4.7960064e-06 +CUrea_ NT 1 0.00243991 3.39129e-06 ; scaled +CUrea NT_ 1 0.00243991 3.39129e-06 ; scaled +CUrea_ NT_ 1 0.00172528 2.398e-06 ; scaled +CUrea NL 1 0.0034505602 4.7960064e-06 +CUrea_ NL 1 0.00243991 3.39129e-06 ; scaled +CUrea NL_ 1 0.00243991 3.39129e-06 ; scaled +CUrea_ NL_ 1 0.00172528 2.398e-06 ; scaled +CUrea NR 1 0.0034505602 4.7960064e-06 +CUrea_ NR 1 0.00243991 3.39129e-06 ; scaled +CUrea NR_ 1 0.00243991 3.39129e-06 ; scaled +CUrea_ NR_ 1 0.00172528 2.398e-06 ; scaled +CUrea NZ 1 0.0034505602 4.7960064e-06 +CUrea_ NZ 1 0.00243991 3.39129e-06 ; scaled +CUrea NZ_ 1 0.00243991 3.39129e-06 ; scaled +CUrea_ NZ_ 1 0.00172528 2.398e-06 ; scaled +CUrea NE 1 0.0034505602 4.7960064e-06 +CUrea_ NE 1 0.00243991 3.39129e-06 ; scaled +CUrea NE_ 1 0.00243991 3.39129e-06 ; scaled +CUrea_ NE_ 1 0.00172528 2.398e-06 ; scaled +CUrea C 1 0.0033820523 6.7719168e-06 +CUrea_ C 1 0.00239147 4.78847e-06 ; scaled +CUrea C_ 1 0.00239147 4.78847e-06 ; scaled +CUrea_ C_ 1 0.00169103 3.38596e-06 ; scaled +CUrea CH0 1 0.0033820523 6.7719168e-06 +CUrea_ CH0 1 0.00239147 4.78847e-06 ; scaled +CUrea CH0_ 1 0.00239147 4.78847e-06 ; scaled +CUrea_ CH0_ 1 0.00169103 3.38596e-06 ; scaled +CUrea CH1 1 0.0037721278 7.1258112e-06 +CUrea_ CH1 1 0.0026673 5.03871e-06 ; scaled +CUrea CH1_ 1 0.0026673 5.03871e-06 ; scaled +CUrea_ CH1_ 1 0.00188606 3.56291e-06 ; scaled +CUrea CH2 1 0.0048046394 8.0274914e-06 +CUrea_ CH2 1 0.00339739 5.67629e-06 ; scaled +CUrea CH2_ 1 0.00339739 5.67629e-06 ; scaled +CUrea_ CH2_ 1 0.00240232 4.01375e-06 ; scaled +CUrea CH3 1 0.0057868187 9.0529948e-06 +CUrea_ CH3 1 0.0040919 6.40143e-06 ; scaled +CUrea CH3_ 1 0.0040919 6.40143e-06 ; scaled +CUrea_ CH3_ 1 0.00289341 4.5265e-06 ; scaled +CUrea CH4 1 0.0080252088 2.1609677e-05 +CUrea_ CH4 1 0.00567468 1.52803e-05 ; scaled +CUrea CH4_ 1 0.00567468 1.52803e-05 ; scaled +CUrea_ CH4_ 1 0.0040126 1.08048e-05 ; scaled +CUrea CH2r 1 0.0048046394 8.0274914e-06 +CUrea_ CH2r 1 0.00339739 5.67629e-06 ; scaled +CUrea CH2r_ 1 0.00339739 5.67629e-06 ; scaled +CUrea_ CH2r_ 1 0.00240232 4.01375e-06 ; scaled +CUrea CR1 1 0.0051975111 1.063895e-05 +CUrea_ CR1 1 0.0036752 7.52287e-06 ; scaled +CUrea CR1_ 1 0.0036752 7.52287e-06 ; scaled +CUrea_ CR1_ 1 0.00259876 5.31947e-06 ; scaled +CUrea HC 1 0.0006431352 4.534272e-07 +CUrea_ HC 1 0.000454765 3.20621e-07 ; scaled +CUrea HC_ 1 0.000454765 3.20621e-07 ; scaled +CUrea_ HC_ 1 0.000321568 2.26714e-07 ; scaled +CUrea H 1 0 0 +CUrea_ H 1 0 0 ; scaled +CUrea H_ 1 0 0 ; scaled +CUrea_ H_ 1 0 0 ; scaled +CUrea DUM 1 0 0 +CUrea_ DUM 1 0 0 ; scaled +CUrea DUM_ 1 0 0 ; scaled +CUrea_ DUM_ 1 0 0 ; scaled +CUrea S 1 0.0069850075 1.3330022e-05 +CUrea_ S 1 0.00493915 9.42575e-06 ; scaled +CUrea S_ 1 0.00493915 9.42575e-06 ; scaled +CUrea_ S_ 1 0.0034925 6.66501e-06 ; scaled +CUrea CU1+ 1 0.0014295777 2.6390938e-07 +CUrea_ CU1+ 1 0.00101086 1.86612e-07 ; scaled +CUrea CU1+_ 1 0.00101086 1.86612e-07 ; scaled +CUrea_ CU1+_ 1 0.000714789 1.31955e-07 ; scaled +CUrea CU2+ 1 0.0014295777 2.6390938e-07 +CUrea_ CU2+ 1 0.00101086 1.86612e-07 ; scaled +CUrea CU2+_ 1 0.00101086 1.86612e-07 ; scaled +CUrea_ CU2+_ 1 0.000714789 1.31955e-07 ; scaled +CUrea FE 1 0 0 +CUrea_ FE 1 0 0 ; scaled +CUrea FE_ 1 0 0 ; scaled +CUrea_ FE_ 1 0 0 ; scaled +CUrea ZN2+ 1 0.0014295777 3.5817062e-07 +CUrea_ ZN2+ 1 0.00101086 2.53265e-07 ; scaled +CUrea ZN2+_ 1 0.00101086 2.53265e-07 ; scaled +CUrea_ ZN2+_ 1 0.000714789 1.79085e-07 ; scaled +CUrea MG2+ 1 0.00056484048 2.1521203e-07 +CUrea_ MG2+ 1 0.000399403 1.52178e-07 ; scaled +CUrea MG2+_ 1 0.000399403 1.52178e-07 ; scaled +CUrea_ MG2+_ 1 0.00028242 1.07606e-07 ; scaled +CUrea CA2+ 1 0.0022160202 2.6014925e-06 +CUrea_ CA2+ 1 0.00156696 1.83953e-06 ; scaled +CUrea CA2+_ 1 0.00156696 1.83953e-06 ; scaled +CUrea_ CA2+_ 1 0.00110801 1.30075e-06 ; scaled +CUrea P 1 0.0084865884 1.736663e-05 +CUrea_ P 1 0.00600092 1.22801e-05 ; scaled +CUrea P_ 1 0.00600092 1.22801e-05 ; scaled +CUrea_ P_ 1 0.00424329 8.68331e-06 ; scaled +CUrea AR 1 0.0055330599 1.1567923e-05 +CUrea_ AR 1 0.00391246 8.17976e-06 ; scaled +CUrea AR_ 1 0.00391246 8.17976e-06 ; scaled +CUrea_ AR_ 1 0.00276653 5.78396e-06 ; scaled +CUrea F 1 0.0023991739 3.2152781e-06 +CUrea_ F 1 0.00169647 2.27354e-06 ; scaled +CUrea F_ 1 0.00169647 2.27354e-06 ; scaled +CUrea_ F_ 1 0.00119959 1.60764e-06 ; scaled +CUrea CL 1 0.0065445997 1.441751e-05 +CUrea_ CL 1 0.00462773 1.01947e-05 ; scaled +CUrea CL_ 1 0.00462773 1.01947e-05 ; scaled +CUrea_ CL_ 1 0.0032723 7.20875e-06 ; scaled +CUrea BR 1 0.011625368 2.9830349e-05 +CUrea_ BR 1 0.00822038 2.10932e-05 ; scaled +CUrea BR_ 1 0.00822038 2.10932e-05 ; scaled +CUrea_ BR_ 1 0.00581268 1.49152e-05 ; scaled +CUrea CMet 1 0.0065858443 1.622016e-05 +CUrea_ CMet 1 0.0046569 1.14694e-05 ; scaled +CUrea CMet_ 1 0.0046569 1.14694e-05 ; scaled +CUrea_ CMet_ 1 0.00329292 8.11008e-06 ; scaled +CUrea OMet 1 0.0033247294 5.62176e-06 +CUrea_ OMet 1 0.00235094 3.97518e-06 ; scaled +CUrea OMet_ 1 0.00235094 3.97518e-06 ; scaled +CUrea_ OMet_ 1 0.00166236 2.81088e-06 ; scaled +CUrea NA+ 1 0.00059343203 5.34528e-07 +CUrea_ NA+ 1 0.00041962 3.77968e-07 ; scaled +CUrea NA+_ 1 0.00041962 3.77968e-07 ; scaled +CUrea_ NA+_ 1 0.000296716 2.67264e-07 ; scaled +CUrea CL- 1 0.008213955 3.8117376e-05 +CUrea_ CL- 1 0.00580814 2.69531e-05 ; scaled +CUrea CL-_ 1 0.00580814 2.69531e-05 ; scaled +CUrea_ CL-_ 1 0.00410698 1.90587e-05 ; scaled +CUrea CChl 1 0.0035856186 7.4317824e-06 +CUrea_ CChl 1 0.00253542 5.25506e-06 ; scaled +CUrea CChl_ 1 0.00253542 5.25506e-06 ; scaled +CUrea_ CChl_ 1 0.00179281 3.71589e-06 ; scaled +CUrea CLChl 1 0.0063713027 1.3676913e-05 +CUrea_ CLChl 1 0.00450519 9.67104e-06 ; scaled +CUrea CLChl_ 1 0.00450519 9.67104e-06 ; scaled +CUrea_ CLChl_ 1 0.00318565 6.83846e-06 ; scaled +CUrea HChl 1 0.00042922284 2.4173199e-07 +CUrea_ HChl 1 0.000303506 1.7093e-07 ; scaled +CUrea HChl_ 1 0.000303506 1.7093e-07 ; scaled +CUrea_ HChl_ 1 0.000214611 1.20866e-07 ; scaled +CUrea SDmso 1 0.0071842396 1.7092362e-05 +CUrea_ SDmso 1 0.00508002 1.20861e-05 ; scaled +CUrea SDmso_ 1 0.00508002 1.20861e-05 ; scaled +CUrea_ SDmso_ 1 0.00359212 8.54618e-06 ; scaled +CUrea CDmso 1 0.0068542833 1.9029197e-05 +CUrea_ CDmso 1 0.00484671 1.34557e-05 ; scaled +CUrea CDmso_ 1 0.00484671 1.34557e-05 ; scaled +CUrea_ CDmso_ 1 0.00342714 9.5146e-06 ; scaled +CUrea ODmso 1 0.0033311607 3.1955927e-06 +CUrea_ ODmso 1 0.00235549 2.25963e-06 ; scaled +CUrea ODmso_ 1 0.00235549 2.25963e-06 ; scaled +CUrea_ ODmso_ 1 0.00166558 1.5978e-06 ; scaled +CUrea CCl4 1 0.0035856186 1.0162668e-05 +CUrea_ CCl4 1 0.00253542 7.18609e-06 ; scaled +CUrea CCl4_ 1 0.00253542 7.18609e-06 ; scaled +CUrea_ CCl4_ 1 0.00179281 5.08133e-06 ; scaled +CUrea CLCl4 1 0.0060958731 1.3172244e-05 +CUrea_ CLCl4 1 0.00431043 9.31418e-06 ; scaled +CUrea CLCl4_ 1 0.00431043 9.31418e-06 ; scaled +CUrea_ CLCl4_ 1 0.00304794 6.58612e-06 ; scaled +CUrea FTFE 1 0.0023991739 3.6864e-06 +CUrea_ FTFE 1 0.00169647 2.60668e-06 ; scaled +CUrea FTFE_ 1 0.00169647 2.60668e-06 ; scaled +CUrea_ FTFE_ 1 0.00119959 1.8432e-06 ; scaled +CUrea CTFE 1 0.0033820523 6.7719168e-06 +CUrea_ CTFE 1 0.00239147 4.78847e-06 ; scaled +CUrea CTFE_ 1 0.00239147 4.78847e-06 ; scaled +CUrea_ CTFE_ 1 0.00169103 3.38596e-06 ; scaled +CUrea CHTFE 1 0.0058923767 1.8715853e-05 +CUrea_ CHTFE 1 0.00416654 1.32341e-05 ; scaled +CUrea CHTFE_ 1 0.00416654 1.32341e-05 ; scaled +CUrea_ CHTFE_ 1 0.00294619 9.35793e-06 ; scaled +CUrea OTFE 1 0.0033247294 4.5232128e-06 +CUrea_ OTFE 1 0.00235094 3.19839e-06 ; scaled +CUrea OTFE_ 1 0.00235094 3.19839e-06 ; scaled +CUrea_ OTFE_ 1 0.00166236 2.26161e-06 ; scaled +CUrea CUrea 1 0.0048868488 1.3589545e-05 +CUrea_ CUrea 1 0.00345552 9.60926e-06 ; scaled +CUrea CUrea_ 1 0.00345552 9.60926e-06 ; scaled +CUrea_ CUrea_ 1 0.00244342 6.79477e-06 ; scaled +OUrea O 1 0.0023123672 1.085761e-06 +OUrea_ O 1 0.00163509 7.67749e-07 ; scaled +OUrea O_ 1 0.00163509 7.67749e-07 ; scaled +OUrea_ O_ 1 0.00115618 5.42881e-07 ; scaled +OUrea OM 1 0.0023123672 1.085761e-06 +OUrea_ OM 1 0.00163509 7.67749e-07 ; scaled +OUrea OM_ 1 0.00163509 7.67749e-07 ; scaled +OUrea_ OM_ 1 0.00115618 5.42881e-07 ; scaled +OUrea OA 1 0.0023123672 1.4185125e-06 +OUrea_ OA 1 0.00163509 1.00304e-06 ; scaled +OUrea OA_ 1 0.00163509 1.00304e-06 ; scaled +OUrea_ OA_ 1 0.00115618 7.09256e-07 ; scaled +OUrea OE 1 0.0023123672 1.4185125e-06 +OUrea_ OE 1 0.00163509 1.00304e-06 ; scaled +OUrea OE_ 1 0.00163509 1.00304e-06 ; scaled +OUrea_ OE_ 1 0.00115618 7.09256e-07 ; scaled +OUrea OW 1 0.0024873992 2.0464407e-06 +OUrea_ OW 1 0.00175886 1.44705e-06 ; scaled +OUrea OW_ 1 0.00175886 1.44705e-06 ; scaled +OUrea_ OW_ 1 0.0012437 1.02322e-06 ; scaled +OUrea N 1 0.0023998832 1.6404309e-06 +OUrea_ N 1 0.00169697 1.15996e-06 ; scaled +OUrea N_ 1 0.00169697 1.15996e-06 ; scaled +OUrea_ N_ 1 0.00119994 8.20215e-07 ; scaled +OUrea NT 1 0.0023998832 1.6404309e-06 +OUrea_ NT 1 0.00169697 1.15996e-06 ; scaled +OUrea NT_ 1 0.00169697 1.15996e-06 ; scaled +OUrea_ NT_ 1 0.00119994 8.20215e-07 ; scaled +OUrea NL 1 0.0023998832 1.6404309e-06 +OUrea_ NL 1 0.00169697 1.15996e-06 ; scaled +OUrea NL_ 1 0.00169697 1.15996e-06 ; scaled +OUrea_ NL_ 1 0.00119994 8.20215e-07 ; scaled +OUrea NR 1 0.0023998832 1.6404309e-06 +OUrea_ NR 1 0.00169697 1.15996e-06 ; scaled +OUrea NR_ 1 0.00169697 1.15996e-06 ; scaled +OUrea_ NR_ 1 0.00119994 8.20215e-07 ; scaled +OUrea NZ 1 0.0023998832 1.6404309e-06 +OUrea_ NZ 1 0.00169697 1.15996e-06 ; scaled +OUrea NZ_ 1 0.00169697 1.15996e-06 ; scaled +OUrea_ NZ_ 1 0.00119994 8.20215e-07 ; scaled +OUrea NE 1 0.0023998832 1.6404309e-06 +OUrea_ NE 1 0.00169697 1.15996e-06 ; scaled +OUrea NE_ 1 0.00169697 1.15996e-06 ; scaled +OUrea_ NE_ 1 0.00119994 8.20215e-07 ; scaled +OUrea C 1 0.0023522356 2.3162733e-06 +OUrea_ C 1 0.00166328 1.63785e-06 ; scaled +OUrea C_ 1 0.00166328 1.63785e-06 ; scaled +OUrea_ C_ 1 0.00117612 1.15814e-06 ; scaled +OUrea CH0 1 0.0023522356 2.3162733e-06 +OUrea_ CH0 1 0.00166328 1.63785e-06 ; scaled +OUrea CH0_ 1 0.00166328 1.63785e-06 ; scaled +OUrea_ CH0_ 1 0.00117612 1.15814e-06 ; scaled +OUrea CH1 1 0.0026235352 2.4373197e-06 +OUrea_ CH1 1 0.00185512 1.72345e-06 ; scaled +OUrea CH1_ 1 0.00185512 1.72345e-06 ; scaled +OUrea_ CH1_ 1 0.00131177 1.21866e-06 ; scaled +OUrea CH2 1 0.0033416526 2.7457313e-06 +OUrea_ CH2 1 0.00236291 1.94153e-06 ; scaled +OUrea CH2_ 1 0.00236291 1.94153e-06 ; scaled +OUrea_ CH2_ 1 0.00167083 1.37287e-06 ; scaled +OUrea CH3 1 0.0040247636 3.0964955e-06 +OUrea_ CH3 1 0.00284594 2.18955e-06 ; scaled +OUrea CH3_ 1 0.00284594 2.18955e-06 ; scaled +OUrea_ CH3_ 1 0.00201238 1.54825e-06 ; scaled +OUrea CH4 1 0.005581576 7.3913958e-06 +OUrea_ CH4 1 0.00394677 5.22651e-06 ; scaled +OUrea CH4_ 1 0.00394677 5.22651e-06 ; scaled +OUrea_ CH4_ 1 0.00279079 3.6957e-06 ; scaled +OUrea CH2r 1 0.0033416526 2.7457313e-06 +OUrea_ CH2r 1 0.00236291 1.94153e-06 ; scaled +OUrea CH2r_ 1 0.00236291 1.94153e-06 ; scaled +OUrea_ CH2r_ 1 0.00167083 1.37287e-06 ; scaled +OUrea CR1 1 0.003614897 3.6389574e-06 +OUrea_ CR1 1 0.00255612 2.57313e-06 ; scaled +OUrea CR1_ 1 0.00255612 2.57313e-06 ; scaled +OUrea_ CR1_ 1 0.00180745 1.81948e-06 ; scaled +OUrea HC 1 0.000447304 1.550907e-07 +OUrea_ HC 1 0.000316292 1.09666e-07 ; scaled +OUrea HC_ 1 0.000316292 1.09666e-07 ; scaled +OUrea_ HC_ 1 0.000223652 7.75453e-08 ; scaled +OUrea H 1 0 0 +OUrea_ H 1 0 0 ; scaled +OUrea H_ 1 0 0 ; scaled +OUrea_ H_ 1 0 0 ; scaled +OUrea DUM 1 0 0 +OUrea_ DUM 1 0 0 ; scaled +OUrea DUM_ 1 0 0 ; scaled +OUrea_ DUM_ 1 0 0 ; scaled +OUrea S 1 0.0048581104 4.5594144e-06 +OUrea_ S 1 0.0034352 3.22399e-06 ; scaled +OUrea S_ 1 0.0034352 3.22399e-06 ; scaled +OUrea_ S_ 1 0.00242906 2.27971e-06 ; scaled +OUrea CU1+ 1 0.000994279 9.0267831e-08 +OUrea_ CU1+ 1 0.000703061 6.3829e-08 ; scaled +OUrea CU1+_ 1 0.000703061 6.3829e-08 ; scaled +OUrea_ CU1+_ 1 0.00049714 4.51339e-08 ; scaled +OUrea CU2+ 1 0.000994279 9.0267831e-08 +OUrea_ CU2+ 1 0.000703061 6.3829e-08 ; scaled +OUrea CU2+_ 1 0.000703061 6.3829e-08 ; scaled +OUrea_ CU2+_ 1 0.00049714 4.51339e-08 ; scaled +OUrea FE 1 0 0 +OUrea_ FE 1 0 0 ; scaled +OUrea FE_ 1 0 0 ; scaled +OUrea_ FE_ 1 0 0 ; scaled +OUrea ZN2+ 1 0.000994279 1.2250904e-07 +OUrea_ ZN2+ 1 0.000703061 8.6627e-08 ; scaled +OUrea ZN2+_ 1 0.000703061 8.6627e-08 ; scaled +OUrea_ ZN2+_ 1 0.00049714 6.12545e-08 ; scaled +OUrea MG2+ 1 0.0003928496 7.3611342e-08 +OUrea_ MG2+ 1 0.000277787 5.20511e-08 ; scaled +OUrea MG2+_ 1 0.000277787 5.20511e-08 ; scaled +OUrea_ MG2+_ 1 0.000196425 3.68057e-08 ; scaled +OUrea CA2+ 1 0.001541254 8.8981713e-07 +OUrea_ CA2+ 1 0.00108983 6.29196e-07 ; scaled +OUrea CA2+_ 1 0.00108983 6.29196e-07 ; scaled +OUrea_ CA2+_ 1 0.000770627 4.44909e-07 ; scaled +OUrea P 1 0.005902468 5.9400999e-06 +OUrea_ P 1 0.00417368 4.20028e-06 ; scaled +OUrea P_ 1 0.00417368 4.20028e-06 ; scaled +OUrea_ P_ 1 0.00295123 2.97005e-06 ; scaled +OUrea AR 1 0.003848273 3.9567042e-06 +OUrea_ AR 1 0.00272114 2.79781e-06 ; scaled +OUrea AR_ 1 0.00272114 2.79781e-06 ; scaled +OUrea_ AR_ 1 0.00192414 1.97835e-06 ; scaled +OUrea F 1 0.0016686384 1.099757e-06 +OUrea_ F 1 0.00117991 7.77646e-07 ; scaled +OUrea F_ 1 0.00117991 7.77646e-07 ; scaled +OUrea_ F_ 1 0.000834319 5.49878e-07 ; scaled +OUrea CL 1 0.0045518044 4.9313799e-06 +OUrea_ CL 1 0.00321861 3.48701e-06 ; scaled +OUrea CL_ 1 0.00321861 3.48701e-06 ; scaled +OUrea_ CL_ 1 0.0022759 2.46569e-06 ; scaled +OUrea BR 1 0.008085506 1.0203203e-05 +OUrea_ BR 1 0.00571732 7.21475e-06 ; scaled +OUrea BR_ 1 0.00571732 7.21475e-06 ; scaled +OUrea_ BR_ 1 0.00404275 5.1016e-06 ; scaled +OUrea CMet 1 0.0045804902 5.54796e-06 +OUrea_ CMet 1 0.0032389 3.923e-06 ; scaled +OUrea CMet_ 1 0.0032389 3.923e-06 ; scaled +OUrea_ CMet_ 1 0.00229025 2.77398e-06 ; scaled +OUrea OMet 1 0.0023123672 1.9228725e-06 +OUrea_ OMet 1 0.00163509 1.35968e-06 ; scaled +OUrea OMet_ 1 0.00163509 1.35968e-06 ; scaled +OUrea_ OMet_ 1 0.00115618 9.61436e-07 ; scaled +OUrea NA+ 1 0.00041273518 1.828305e-07 +OUrea_ NA+ 1 0.000291848 1.29281e-07 ; scaled +OUrea NA+_ 1 0.000291848 1.29281e-07 ; scaled +OUrea_ NA+_ 1 0.000206368 9.14152e-08 ; scaled +OUrea CL- 1 0.00571285 1.3037706e-05 +OUrea_ CL- 1 0.00403959 9.21905e-06 ; scaled +OUrea CL-_ 1 0.00403959 9.21905e-06 ; scaled +OUrea_ CL-_ 1 0.00285643 6.51885e-06 ; scaled +OUrea CChl 1 0.002493817 2.5419744e-06 +OUrea_ CChl 1 0.00176339 1.79745e-06 ; scaled +OUrea CChl_ 1 0.00176339 1.79745e-06 ; scaled +OUrea_ CChl_ 1 0.00124691 1.27099e-06 ; scaled +OUrea CLChl 1 0.0044312754 4.6780651e-06 +OUrea_ CLChl 1 0.00313338 3.30789e-06 ; scaled +OUrea CLChl_ 1 0.00313338 3.30789e-06 ; scaled +OUrea_ CLChl_ 1 0.00221564 2.33903e-06 ; scaled +OUrea HChl 1 0.0002985268 8.2682257e-08 +OUrea_ HChl 1 0.00021109 5.84652e-08 ; scaled +OUrea HChl_ 1 0.00021109 5.84652e-08 ; scaled +OUrea_ HChl_ 1 0.000149263 4.13411e-08 ; scaled +OUrea SDmso 1 0.0049966774 5.8462889e-06 +OUrea_ SDmso 1 0.00353318 4.13395e-06 ; scaled +OUrea SDmso_ 1 0.00353318 4.13395e-06 ; scaled +OUrea_ SDmso_ 1 0.00249834 2.92314e-06 ; scaled +OUrea CDmso 1 0.004767191 6.5087658e-06 +OUrea_ CDmso 1 0.00337091 4.60239e-06 ; scaled +OUrea CDmso_ 1 0.00337091 4.60239e-06 ; scaled +OUrea_ CDmso_ 1 0.0023836 3.25438e-06 ; scaled +OUrea ODmso 1 0.0023168402 1.0930238e-06 +OUrea_ ODmso 1 0.00163825 7.72885e-07 ; scaled +OUrea ODmso_ 1 0.00163825 7.72885e-07 ; scaled +OUrea_ ODmso_ 1 0.00115842 5.46512e-07 ; scaled +OUrea CCl4 1 0.002493817 3.4760491e-06 +OUrea_ CCl4 1 0.00176339 2.45794e-06 ; scaled +OUrea CCl4_ 1 0.00176339 2.45794e-06 ; scaled +OUrea_ CCl4_ 1 0.00124691 1.73802e-06 ; scaled +OUrea CLCl4 1 0.0042397126 4.5054479e-06 +OUrea_ CLCl4 1 0.00299793 3.18583e-06 ; scaled +OUrea CLCl4_ 1 0.00299793 3.18583e-06 ; scaled +OUrea_ CLCl4_ 1 0.00211986 2.25272e-06 ; scaled +OUrea FTFE 1 0.0016686384 1.2609e-06 +OUrea_ FTFE 1 0.00117991 8.91591e-07 ; scaled +OUrea FTFE_ 1 0.00117991 8.91591e-07 ; scaled +OUrea_ FTFE_ 1 0.000834319 6.3045e-07 ; scaled +OUrea CTFE 1 0.0023522356 2.3162733e-06 +OUrea_ CTFE 1 0.00166328 1.63785e-06 ; scaled +OUrea CTFE_ 1 0.00166328 1.63785e-06 ; scaled +OUrea_ CTFE_ 1 0.00117612 1.15814e-06 ; scaled +OUrea CHTFE 1 0.0040981798 6.4015893e-06 +OUrea_ CHTFE 1 0.00289785 4.52661e-06 ; scaled +OUrea CHTFE_ 1 0.00289785 4.52661e-06 ; scaled +OUrea_ CHTFE_ 1 0.00204909 3.20079e-06 ; scaled +OUrea OTFE 1 0.0023123672 1.5471243e-06 +OUrea_ OTFE 1 0.00163509 1.09398e-06 ; scaled +OUrea OTFE_ 1 0.00163509 1.09398e-06 ; scaled +OUrea_ OTFE_ 1 0.00115618 7.73562e-07 ; scaled +OUrea CUrea 1 0.0033988297 4.6481818e-06 +OUrea_ CUrea 1 0.00240334 3.28676e-06 ; scaled +OUrea CUrea_ 1 0.00240334 3.28676e-06 ; scaled +OUrea_ CUrea_ 1 0.00169941 2.32409e-06 ; scaled +OUrea OUrea 1 0.0023639044 1.5898688e-06 +OUrea_ OUrea 1 0.00167153 1.12421e-06 ; scaled +OUrea OUrea_ 1 0.00167153 1.12421e-06 ; scaled +OUrea_ OUrea_ 1 0.00118195 7.94934e-07 ; scaled +NUrea O 1 0.0027538667 1.7116085e-06 +NUrea_ O 1 0.00194728 1.21029e-06 ; scaled +NUrea O_ 1 0.00194728 1.21029e-06 ; scaled +NUrea_ O_ 1 0.00137693 8.55804e-07 ; scaled +NUrea OM 1 0.0027538667 1.7116085e-06 +NUrea_ OM 1 0.00194728 1.21029e-06 ; scaled +NUrea OM_ 1 0.00194728 1.21029e-06 ; scaled +NUrea_ OM_ 1 0.00137693 8.55804e-07 ; scaled +NUrea OA 1 0.0027538667 2.2361625e-06 +NUrea_ OA 1 0.00194728 1.58121e-06 ; scaled +NUrea OA_ 1 0.00194728 1.58121e-06 ; scaled +NUrea_ OA_ 1 0.00137693 1.11808e-06 ; scaled +NUrea OE 1 0.0027538667 2.2361625e-06 +NUrea_ OE 1 0.00194728 1.58121e-06 ; scaled +NUrea OE_ 1 0.00194728 1.58121e-06 ; scaled +NUrea_ OE_ 1 0.00137693 1.11808e-06 ; scaled +NUrea OW 1 0.0029623175 3.2260371e-06 +NUrea_ OW 1 0.00209467 2.28115e-06 ; scaled +NUrea OW_ 1 0.00209467 2.28115e-06 ; scaled +NUrea_ OW_ 1 0.00148116 1.61302e-06 ; scaled +NUrea N 1 0.0028580921 2.5859977e-06 +NUrea_ N 1 0.00202098 1.82858e-06 ; scaled +NUrea N_ 1 0.00202098 1.82858e-06 ; scaled +NUrea_ N_ 1 0.00142905 1.293e-06 ; scaled +NUrea NT 1 0.0028580921 2.5859977e-06 +NUrea_ NT 1 0.00202098 1.82858e-06 ; scaled +NUrea NT_ 1 0.00202098 1.82858e-06 ; scaled +NUrea_ NT_ 1 0.00142905 1.293e-06 ; scaled +NUrea NL 1 0.0028580921 2.5859977e-06 +NUrea_ NL 1 0.00202098 1.82858e-06 ; scaled +NUrea NL_ 1 0.00202098 1.82858e-06 ; scaled +NUrea_ NL_ 1 0.00142905 1.293e-06 ; scaled +NUrea NR 1 0.0028580921 2.5859977e-06 +NUrea_ NR 1 0.00202098 1.82858e-06 ; scaled +NUrea NR_ 1 0.00202098 1.82858e-06 ; scaled +NUrea_ NR_ 1 0.00142905 1.293e-06 ; scaled +NUrea NZ 1 0.0028580921 2.5859977e-06 +NUrea_ NZ 1 0.00202098 1.82858e-06 ; scaled +NUrea NZ_ 1 0.00202098 1.82858e-06 ; scaled +NUrea_ NZ_ 1 0.00142905 1.293e-06 ; scaled +NUrea NE 1 0.0028580921 2.5859977e-06 +NUrea_ NE 1 0.00202098 1.82858e-06 ; scaled +NUrea NE_ 1 0.00202098 1.82858e-06 ; scaled +NUrea_ NE_ 1 0.00142905 1.293e-06 ; scaled +NUrea C 1 0.0028013471 3.6514049e-06 +NUrea_ C 1 0.00198085 2.58193e-06 ; scaled +NUrea C_ 1 0.00198085 2.58193e-06 ; scaled +NUrea_ C_ 1 0.00140067 1.8257e-06 ; scaled +NUrea CH0 1 0.0028013471 3.6514049e-06 +NUrea_ CH0 1 0.00198085 2.58193e-06 ; scaled +NUrea CH0_ 1 0.00198085 2.58193e-06 ; scaled +NUrea_ CH0_ 1 0.00140067 1.8257e-06 ; scaled +NUrea CH1 1 0.0031244459 3.8422241e-06 +NUrea_ CH1 1 0.00220932 2.71686e-06 ; scaled +NUrea CH1_ 1 0.00220932 2.71686e-06 ; scaled +NUrea_ CH1_ 1 0.00156222 1.92111e-06 ; scaled +NUrea CH2 1 0.0039796732 4.3284084e-06 +NUrea_ CH2 1 0.00281405 3.06065e-06 ; scaled +NUrea CH2_ 1 0.00281405 3.06065e-06 ; scaled +NUrea_ CH2_ 1 0.00198984 2.1642e-06 ; scaled +NUrea CH3 1 0.0047932103 4.8813579e-06 +NUrea_ CH3 1 0.00338931 3.45164e-06 ; scaled +NUrea CH3_ 1 0.00338931 3.45164e-06 ; scaled +NUrea_ CH3_ 1 0.00239661 2.44068e-06 ; scaled +NUrea CH4 1 0.0066472644 1.1651897e-05 +NUrea_ CH4 1 0.00470033 8.23914e-06 ; scaled +NUrea CH4_ 1 0.00470033 8.23914e-06 ; scaled +NUrea_ CH4_ 1 0.00332363 5.82595e-06 ; scaled +NUrea CH2r 1 0.0039796732 4.3284084e-06 +NUrea_ CH2r 1 0.00281405 3.06065e-06 ; scaled +NUrea CH2r_ 1 0.00281405 3.06065e-06 ; scaled +NUrea_ CH2r_ 1 0.00198984 2.1642e-06 ; scaled +NUrea CR1 1 0.0043050881 5.7365022e-06 +NUrea_ CR1 1 0.00304416 4.05632e-06 ; scaled +NUrea CR1_ 1 0.00304416 4.05632e-06 ; scaled +NUrea_ CR1_ 1 0.00215254 2.86825e-06 ; scaled +NUrea HC 1 0.0005327076 2.444871e-07 +NUrea_ HC 1 0.000376681 1.72878e-07 ; scaled +NUrea HC_ 1 0.000376681 1.72878e-07 ; scaled +NUrea_ HC_ 1 0.000266354 1.22244e-07 ; scaled +NUrea H 1 0 0 +NUrea_ H 1 0 0 ; scaled +NUrea H_ 1 0 0 ; scaled +NUrea_ H_ 1 0 0 ; scaled +NUrea DUM 1 0 0 +NUrea_ DUM 1 0 0 ; scaled +NUrea DUM_ 1 0 0 ; scaled +NUrea_ DUM_ 1 0 0 ; scaled +NUrea S 1 0.0057856678 7.1875232e-06 +NUrea_ S 1 0.00409108 5.08235e-06 ; scaled +NUrea S_ 1 0.00409108 5.08235e-06 ; scaled +NUrea_ S_ 1 0.00289283 3.59376e-06 ; scaled +NUrea CU1+ 1 0.0011841163 1.4229944e-07 +NUrea_ CU1+ 1 0.000837297 1.00621e-07 ; scaled +NUrea CU1+_ 1 0.000837297 1.00621e-07 ; scaled +NUrea_ CU1+_ 1 0.000592058 7.11497e-08 ; scaled +NUrea CU2+ 1 0.0011841163 1.4229944e-07 +NUrea_ CU2+ 1 0.000837297 1.00621e-07 ; scaled +NUrea CU2+_ 1 0.000837297 1.00621e-07 ; scaled +NUrea_ CU2+_ 1 0.000592058 7.11497e-08 ; scaled +NUrea FE 1 0 0 +NUrea_ FE 1 0 0 ; scaled +NUrea FE_ 1 0 0 ; scaled +NUrea_ FE_ 1 0 0 ; scaled +NUrea ZN2+ 1 0.0011841163 1.9312493e-07 +NUrea_ ZN2+ 1 0.000837297 1.3656e-07 ; scaled +NUrea ZN2+_ 1 0.000837297 1.3656e-07 ; scaled +NUrea_ ZN2+_ 1 0.000592058 9.65625e-08 ; scaled +NUrea MG2+ 1 0.00046785624 1.1604193e-07 +NUrea_ MG2+ 1 0.000330824 8.2054e-08 ; scaled +NUrea MG2+_ 1 0.000330824 8.2054e-08 ; scaled +NUrea_ MG2+_ 1 0.000233928 5.8021e-08 ; scaled +NUrea CA2+ 1 0.0018355251 1.4027199e-06 +NUrea_ CA2+ 1 0.00129791 9.91873e-07 ; scaled +NUrea CA2+_ 1 0.00129791 9.91873e-07 ; scaled +NUrea_ CA2+_ 1 0.000917763 7.0136e-07 ; scaled +NUrea P 1 0.0070294242 9.3640547e-06 +NUrea_ P 1 0.00497055 6.62139e-06 ; scaled +NUrea P_ 1 0.00497055 6.62139e-06 ; scaled +NUrea_ P_ 1 0.00351471 4.68203e-06 ; scaled +NUrea AR 1 0.0045830224 6.2374026e-06 +NUrea_ AR 1 0.00324069 4.41051e-06 ; scaled +NUrea AR_ 1 0.00324069 4.41051e-06 ; scaled +NUrea_ AR_ 1 0.00229151 3.1187e-06 ; scaled +NUrea F 1 0.001987231 1.7336719e-06 +NUrea_ F 1 0.00140518 1.22589e-06 ; scaled +NUrea F_ 1 0.00140518 1.22589e-06 ; scaled +NUrea_ F_ 1 0.000993615 8.66836e-07 ; scaled +NUrea CL 1 0.0054208789 7.7738947e-06 +NUrea_ CL 1 0.00383314 5.49697e-06 ; scaled +NUrea CL_ 1 0.00383314 5.49697e-06 ; scaled +NUrea_ CL_ 1 0.00271044 3.88695e-06 ; scaled +NUrea BR 1 0.0096292689 1.6084468e-05 +NUrea_ BR 1 0.00680892 1.13734e-05 ; scaled +NUrea BR_ 1 0.00680892 1.13734e-05 ; scaled +NUrea_ BR_ 1 0.00481463 8.04223e-06 ; scaled +NUrea CMet 1 0.0054550416 8.74588e-06 +NUrea_ CMet 1 0.0038573 6.18427e-06 ; scaled +NUrea CMet_ 1 0.0038573 6.18427e-06 ; scaled +NUrea_ CMet_ 1 0.00272752 4.37294e-06 ; scaled +NUrea OMet 1 0.0027538667 3.0312425e-06 +NUrea_ OMet 1 0.00194728 2.14341e-06 ; scaled +NUrea OMet_ 1 0.00194728 2.14341e-06 ; scaled +NUrea_ OMet_ 1 0.00137693 1.51562e-06 ; scaled +NUrea NA+ 1 0.00049153857 2.882165e-07 +NUrea_ NA+ 1 0.00034757 2.038e-07 ; scaled +NUrea NA+_ 1 0.00034757 2.038e-07 ; scaled +NUrea_ NA+_ 1 0.000245769 1.44108e-07 ; scaled +NUrea CL- 1 0.0068036025 2.0552818e-05 +NUrea_ CL- 1 0.00481087 1.4533e-05 ; scaled +NUrea CL-_ 1 0.00481087 1.4533e-05 ; scaled +NUrea_ CL-_ 1 0.0034018 1.02764e-05 ; scaled +NUrea CChl 1 0.0029699607 4.0072032e-06 +NUrea_ CChl 1 0.00210008 2.83352e-06 ; scaled +NUrea CChl_ 1 0.00210008 2.83352e-06 ; scaled +NUrea_ CChl_ 1 0.00148498 2.0036e-06 ; scaled +NUrea CLChl 1 0.0052773373 7.3745658e-06 +NUrea_ CLChl 1 0.00373164 5.21461e-06 ; scaled +NUrea CLChl_ 1 0.00373164 5.21461e-06 ; scaled +NUrea_ CLChl_ 1 0.00263867 3.68728e-06 ; scaled +NUrea HChl 1 0.00035552442 1.3034144e-07 +NUrea_ HChl 1 0.000251394 9.21653e-08 ; scaled +NUrea HChl_ 1 0.000251394 9.21653e-08 ; scaled +NUrea_ HChl_ 1 0.000177762 6.51707e-08 ; scaled +NUrea SDmso 1 0.0059506913 9.2161698e-06 +NUrea_ SDmso 1 0.00420777 6.51682e-06 ; scaled +NUrea SDmso_ 1 0.00420777 6.51682e-06 ; scaled +NUrea_ SDmso_ 1 0.00297535 4.60808e-06 ; scaled +NUrea CDmso 1 0.0056773891 1.0260507e-05 +NUrea_ CDmso 1 0.00401452 7.25527e-06 ; scaled +NUrea CDmso_ 1 0.00401452 7.25527e-06 ; scaled +NUrea_ CDmso_ 1 0.00283869 5.13025e-06 ; scaled +NUrea ODmso 1 0.0027591938 1.7230576e-06 +NUrea_ ODmso 1 0.00195104 1.21839e-06 ; scaled +NUrea ODmso_ 1 0.00195104 1.21839e-06 ; scaled +NUrea_ ODmso_ 1 0.0013796 8.61529e-07 ; scaled +NUrea CCl4 1 0.0029699607 5.4796914e-06 +NUrea_ CCl4 1 0.00210008 3.87473e-06 ; scaled +NUrea CCl4_ 1 0.00210008 3.87473e-06 ; scaled +NUrea_ CCl4_ 1 0.00148498 2.73985e-06 ; scaled +NUrea CLCl4 1 0.0050491995 7.1024496e-06 +NUrea_ CLCl4 1 0.00357032 5.02219e-06 ; scaled +NUrea CLCl4_ 1 0.00357032 5.02219e-06 ; scaled +NUrea_ CLCl4_ 1 0.0025246 3.55122e-06 ; scaled +NUrea FTFE 1 0.001987231 1.9877e-06 +NUrea_ FTFE 1 0.00140518 1.40552e-06 ; scaled +NUrea FTFE_ 1 0.00140518 1.40552e-06 ; scaled +NUrea_ FTFE_ 1 0.000993615 9.9385e-07 ; scaled +NUrea CTFE 1 0.0028013471 3.6514049e-06 +NUrea_ CTFE 1 0.00198085 2.58193e-06 ; scaled +NUrea CTFE_ 1 0.00198085 2.58193e-06 ; scaled +NUrea_ CTFE_ 1 0.00140067 1.8257e-06 ; scaled +NUrea CHTFE 1 0.0048806439 1.0091553e-05 +NUrea_ CHTFE 1 0.00345114 7.13581e-06 ; scaled +NUrea CHTFE_ 1 0.00345114 7.13581e-06 ; scaled +NUrea_ CHTFE_ 1 0.00244032 5.04578e-06 ; scaled +NUrea OTFE 1 0.0027538667 2.4389079e-06 +NUrea_ OTFE 1 0.00194728 1.72457e-06 ; scaled +NUrea OTFE_ 1 0.00194728 1.72457e-06 ; scaled +NUrea_ OTFE_ 1 0.00137693 1.21945e-06 ; scaled +NUrea CUrea 1 0.0040477671 7.3274573e-06 +NUrea_ CUrea 1 0.0028622 5.18129e-06 ; scaled +NUrea CUrea_ 1 0.0028622 5.18129e-06 ; scaled +NUrea_ CUrea_ 1 0.00202388 3.66373e-06 ; scaled +NUrea OUrea 1 0.0028152439 2.5062909e-06 +NUrea_ OUrea 1 0.00199068 1.77222e-06 ; scaled +NUrea OUrea_ 1 0.00199068 1.77222e-06 ; scaled +NUrea_ OUrea_ 1 0.00140762 1.25315e-06 ; scaled +NUrea NUrea 1 0.0033527574 3.9509513e-06 +NUrea_ NUrea 1 0.00237076 2.79374e-06 ; scaled +NUrea NUrea_ 1 0.00237076 2.79374e-06 ; scaled +NUrea_ NUrea_ 1 0.00167638 1.97548e-06 ; scaled +SI O 1 0.005773784 4.0566421e-06 +SI_ O 1 0.00408268 2.86848e-06 ; scaled +SI O_ 1 0.00408268 2.86848e-06 ; scaled +SI_ O_ 1 0.00288689 2.02832e-06 ; scaled +SI OM 1 0.005773784 4.0566421e-06 +SI_ OM 1 0.00408268 2.86848e-06 ; scaled +SI OM_ 1 0.00408268 2.86848e-06 ; scaled +SI_ OM_ 1 0.00288689 2.02832e-06 ; scaled +SI OA 1 0.005773784 5.299875e-06 +SI_ OA 1 0.00408268 3.74758e-06 ; scaled +SI OA_ 1 0.00408268 3.74758e-06 ; scaled +SI_ OA_ 1 0.00288689 2.64994e-06 ; scaled +SI OE 1 0.005773784 5.299875e-06 +SI_ OE 1 0.00408268 3.74758e-06 ; scaled +SI OE_ 1 0.00408268 3.74758e-06 ; scaled +SI_ OE_ 1 0.00288689 2.64994e-06 ; scaled +SI OW 1 0.006210824 7.645953e-06 +SI_ OW 1 0.00439172 5.40651e-06 ; scaled +SI OW_ 1 0.00439172 5.40651e-06 ; scaled +SI_ OW_ 1 0.00310541 3.82298e-06 ; scaled +SI N 1 0.005992304 6.129011e-06 +SI_ N 1 0.0042372 4.33387e-06 ; scaled +SI N_ 1 0.0042372 4.33387e-06 ; scaled +SI_ N_ 1 0.00299615 3.06451e-06 ; scaled +SI NT 1 0.005992304 6.129011e-06 +SI_ NT 1 0.0042372 4.33387e-06 ; scaled +SI NT_ 1 0.0042372 4.33387e-06 ; scaled +SI_ NT_ 1 0.00299615 3.06451e-06 ; scaled +SI NL 1 0.005992304 6.129011e-06 +SI_ NL 1 0.0042372 4.33387e-06 ; scaled +SI NL_ 1 0.0042372 4.33387e-06 ; scaled +SI_ NL_ 1 0.00299615 3.06451e-06 ; scaled +SI NR 1 0.005992304 6.129011e-06 +SI_ NR 1 0.0042372 4.33387e-06 ; scaled +SI NR_ 1 0.0042372 4.33387e-06 ; scaled +SI_ NR_ 1 0.00299615 3.06451e-06 ; scaled +SI NZ 1 0.005992304 6.129011e-06 +SI_ NZ 1 0.0042372 4.33387e-06 ; scaled +SI NZ_ 1 0.0042372 4.33387e-06 ; scaled +SI_ NZ_ 1 0.00299615 3.06451e-06 ; scaled +SI NE 1 0.005992304 6.129011e-06 +SI_ NE 1 0.0042372 4.33387e-06 ; scaled +SI NE_ 1 0.0042372 4.33387e-06 ; scaled +SI_ NE_ 1 0.00299615 3.06451e-06 ; scaled +SI C 1 0.005873332 8.654107e-06 +SI_ C 1 0.00415307 6.11938e-06 ; scaled +SI C_ 1 0.00415307 6.11938e-06 ; scaled +SI_ C_ 1 0.00293667 4.32705e-06 ; scaled +SI CH0 1 0.005873332 8.654107e-06 +SI_ CH0 1 0.00415307 6.11938e-06 ; scaled +SI CH0_ 1 0.00415307 6.11938e-06 ; scaled +SI_ CH0_ 1 0.00293667 4.32705e-06 ; scaled +SI CH1 1 0.006550744 9.106363e-06 +SI_ CH1 1 0.00463208 6.43917e-06 ; scaled +SI CH1_ 1 0.00463208 6.43917e-06 ; scaled +SI_ CH1_ 1 0.00327537 4.55318e-06 ; scaled +SI CH2 1 0.008343822 1.0258657e-05 +SI_ CH2 1 0.00589997 7.25397e-06 ; scaled +SI CH2_ 1 0.00589997 7.25397e-06 ; scaled +SI_ CH2_ 1 0.00417191 5.12933e-06 ; scaled +SI CH3 1 0.010049492 1.1569189e-05 +SI_ CH3 1 0.00710606 8.18065e-06 ; scaled +SI CH3_ 1 0.00710606 8.18065e-06 ; scaled +SI_ CH3_ 1 0.00502475 5.78459e-06 ; scaled +SI CH4 1 0.01393672 2.7615882e-05 +SI_ CH4 1 0.00985475 1.95274e-05 ; scaled +SI CH4_ 1 0.00985475 1.95274e-05 ; scaled +SI_ CH4_ 1 0.00696836 1.38079e-05 ; scaled +SI CH2r 1 0.008343822 1.0258657e-05 +SI_ CH2r 1 0.00589997 7.25397e-06 ; scaled +SI CH2r_ 1 0.00589997 7.25397e-06 ; scaled +SI_ CH2r_ 1 0.00417191 5.12933e-06 ; scaled +SI CR1 1 0.00902609 1.3595946e-05 +SI_ CR1 1 0.00638241 9.61379e-06 ; scaled +SI CR1_ 1 0.00638241 9.61379e-06 ; scaled +SI_ CR1_ 1 0.00451305 6.79797e-06 ; scaled +SI HC 1 0.00111688 5.79453e-07 +SI_ HC 1 0.000789753 4.09735e-07 ; scaled +SI HC_ 1 0.000789753 4.09735e-07 ; scaled +SI_ HC_ 1 0.00055844 2.89726e-07 ; scaled +SI H 1 0 0 +SI_ H 1 0 0 ; scaled +SI H_ 1 0 0 ; scaled +SI_ H_ 1 0 0 ; scaled +SI DUM 1 0 0 +SI_ DUM 1 0 0 ; scaled +SI DUM_ 1 0 0 ; scaled +SI_ DUM_ 1 0 0 ; scaled +SI S 1 0.012130288 1.7034976e-05 +SI_ S 1 0.00857741 1.20455e-05 ; scaled +SI S_ 1 0.00857741 1.20455e-05 ; scaled +SI_ S_ 1 0.00606514 8.51749e-06 ; scaled +SI CU1+ 1 0.00248263 3.3726049e-07 +SI_ CU1+ 1 0.00175548 2.38479e-07 ; scaled +SI CU1+_ 1 0.00175548 2.38479e-07 ; scaled +SI_ CU1+_ 1 0.00124131 1.6863e-07 ; scaled +SI CU2+ 1 0.00248263 3.3726049e-07 +SI_ CU2+ 1 0.00175548 2.38479e-07 ; scaled +SI CU2+_ 1 0.00175548 2.38479e-07 ; scaled +SI_ CU2+_ 1 0.00124131 1.6863e-07 ; scaled +SI FE 1 0 0 +SI_ FE 1 0 0 ; scaled +SI FE_ 1 0 0 ; scaled +SI_ FE_ 1 0 0 ; scaled +SI ZN2+ 1 0.00248263 4.5772076e-07 +SI_ ZN2+ 1 0.00175548 3.23657e-07 ; scaled +SI ZN2+_ 1 0.00175548 3.23657e-07 ; scaled +SI_ ZN2+_ 1 0.00124131 2.2886e-07 ; scaled +SI MG2+ 1 0.000980912 2.7502818e-07 +SI_ MG2+ 1 0.00069361 1.94474e-07 ; scaled +SI MG2+_ 1 0.00069361 1.94474e-07 ; scaled +SI_ MG2+_ 1 0.000490456 1.37514e-07 ; scaled +SI CA2+ 1 0.00384838 3.3245527e-06 +SI_ CA2+ 1 0.00272122 2.35081e-06 ; scaled +SI CA2+_ 1 0.00272122 2.35081e-06 ; scaled +SI_ CA2+_ 1 0.00192419 1.66228e-06 ; scaled +SI P 1 0.01473796 2.2193521e-05 +SI_ P 1 0.0104213 1.56932e-05 ; scaled +SI P_ 1 0.0104213 1.56932e-05 ; scaled +SI_ P_ 1 0.00736898 1.10968e-05 ; scaled +SI AR 1 0.00960881 1.4783118e-05 +SI_ AR 1 0.00679445 1.04532e-05 ; scaled +SI AR_ 1 0.00679445 1.04532e-05 ; scaled +SI_ AR_ 1 0.00480441 7.39156e-06 ; scaled +SI F 1 0.004166448 4.1089342e-06 +SI_ F 1 0.00294612 2.90546e-06 ; scaled +SI F_ 1 0.00294612 2.90546e-06 ; scaled +SI_ F_ 1 0.00208322 2.05447e-06 ; scaled +SI CL 1 0.011365468 1.8424721e-05 +SI_ CL 1 0.0080366 1.30282e-05 ; scaled +SI CL_ 1 0.0080366 1.30282e-05 ; scaled +SI_ CL_ 1 0.00568273 9.21236e-06 ; scaled +SI BR 1 0.02018882 3.8121412e-05 +SI_ BR 1 0.0142757 2.69559e-05 ; scaled +SI BR_ 1 0.0142757 2.69559e-05 ; scaled +SI_ BR_ 1 0.0100944 1.90607e-05 ; scaled +SI CMet 1 0.011437094 2.07284e-05 +SI_ CMet 1 0.00808725 1.46572e-05 ; scaled +SI CMet_ 1 0.00808725 1.46572e-05 ; scaled +SI_ CMet_ 1 0.00571855 1.03642e-05 ; scaled +SI OMet 1 0.005773784 7.184275e-06 +SI_ OMet 1 0.00408268 5.08005e-06 ; scaled +SI OMet_ 1 0.00408268 5.08005e-06 ; scaled +SI_ OMet_ 1 0.00288689 3.59214e-06 ; scaled +SI NA+ 1 0.0010305646 6.83095e-07 +SI_ NA+ 1 0.000728719 4.83021e-07 ; scaled +SI NA+_ 1 0.000728719 4.83021e-07 ; scaled +SI_ NA+_ 1 0.000515282 3.41548e-07 ; scaled +SI CL- 1 0.0142645 4.871174e-05 +SI_ CL- 1 0.0100865 3.44444e-05 ; scaled +SI CL-_ 1 0.0100865 3.44444e-05 ; scaled +SI_ CL-_ 1 0.00713225 2.43559e-05 ; scaled +SI CChl 1 0.0062268488 9.497376e-06 +SI_ CChl 1 0.00440305 6.71566e-06 ; scaled +SI CChl_ 1 0.00440305 6.71566e-06 ; scaled +SI_ CChl_ 1 0.00311342 4.74869e-06 ; scaled +SI CLChl 1 0.011064517 1.7478281e-05 +SI_ CLChl 1 0.0078238 1.2359e-05 ; scaled +SI CLChl_ 1 0.0078238 1.2359e-05 ; scaled +SI_ CLChl_ 1 0.00553226 8.73914e-06 ; scaled +SI HChl 1 0.000745396 3.0891911e-07 +SI_ HChl 1 0.000527075 2.18439e-07 ; scaled +SI HChl_ 1 0.000527075 2.18439e-07 ; scaled +SI_ HChl_ 1 0.000372698 1.5446e-07 ; scaled +SI SDmso 1 0.012476278 2.1843023e-05 +SI_ SDmso 1 0.00882206 1.54453e-05 ; scaled +SI SDmso_ 1 0.00882206 1.54453e-05 ; scaled +SI_ SDmso_ 1 0.00623814 1.09215e-05 ; scaled +SI CDmso 1 0.01190327 2.4318182e-05 +SI_ CDmso 1 0.00841688 1.71956e-05 ; scaled +SI CDmso_ 1 0.00841688 1.71956e-05 ; scaled +SI_ CDmso_ 1 0.00595164 1.21591e-05 ; scaled +SI ODmso 1 0.0057849528 4.0837775e-06 +SI_ ODmso 1 0.00409058 2.88767e-06 ; scaled +SI ODmso_ 1 0.00409058 2.88767e-06 ; scaled +SI_ ODmso_ 1 0.00289248 2.04189e-06 ; scaled +SI CCl4 1 0.0062268488 1.2987285e-05 +SI_ CCl4 1 0.00440305 9.1834e-06 ; scaled +SI CCl4_ 1 0.00440305 9.1834e-06 ; scaled +SI_ CCl4_ 1 0.00311342 6.49364e-06 ; scaled +SI CLCl4 1 0.010586201 1.6833345e-05 +SI_ CLCl4 1 0.00748557 1.1903e-05 ; scaled +SI CLCl4_ 1 0.00748557 1.1903e-05 ; scaled +SI_ CLCl4_ 1 0.0052931 8.41667e-06 ; scaled +SI FTFE 1 0.004166448 4.711e-06 +SI_ FTFE 1 0.00294612 3.33118e-06 ; scaled +SI FTFE_ 1 0.00294612 3.33118e-06 ; scaled +SI_ FTFE_ 1 0.00208322 2.3555e-06 ; scaled +SI CTFE 1 0.005873332 8.654107e-06 +SI_ CTFE 1 0.00415307 6.11938e-06 ; scaled +SI CTFE_ 1 0.00415307 6.11938e-06 ; scaled +SI_ CTFE_ 1 0.00293667 4.32705e-06 ; scaled +SI CHTFE 1 0.010232806 2.3917747e-05 +SI_ CHTFE 1 0.00723569 1.69124e-05 ; scaled +SI CHTFE_ 1 0.00723569 1.69124e-05 ; scaled +SI_ CHTFE_ 1 0.0051164 1.19589e-05 ; scaled +SI OTFE 1 0.005773784 5.780397e-06 +SI_ OTFE 1 0.00408268 4.08736e-06 ; scaled +SI OTFE_ 1 0.00408268 4.08736e-06 ; scaled +SI_ OTFE_ 1 0.00288689 2.8902e-06 ; scaled +SI CUrea 1 0.0084865884 1.736663e-05 +SI_ CUrea 1 0.00600092 1.22801e-05 ; scaled +SI CUrea_ 1 0.00600092 1.22801e-05 ; scaled +SI_ CUrea_ 1 0.00424329 8.68331e-06 ; scaled +SI OUrea 1 0.005902468 5.9400999e-06 +SI_ OUrea 1 0.00417368 4.20028e-06 ; scaled +SI OUrea_ 1 0.00417368 4.20028e-06 ; scaled +SI_ OUrea_ 1 0.00295123 2.97005e-06 ; scaled +SI NUrea 1 0.0070294242 9.3640547e-06 +SI_ NUrea 1 0.00497055 6.62139e-06 ; scaled +SI NUrea_ 1 0.00497055 6.62139e-06 ; scaled +SI_ NUrea_ 1 0.00351471 4.68203e-06 ; scaled +SI SI 1 0.01473796 2.2193521e-05 +SI_ SI 1 0.0104213 1.56932e-05 ; scaled +SI SI_ 1 0.0104213 1.56932e-05 ; scaled +SI_ SI_ 1 0.00736898 1.10968e-05 ; scaled +; Table 2.5.2.1 +; GROMOS bond-stretching parameters +; +; +; Bond type code +; Force constant +; Ideal bond length +; Examples of usage in terms of non-bonded atom types +; +; +; ICB(H)[N] CB[N] B0[N] +; +; H - OA 750 +; +; H - N (all) 895 +; +; HC - C 700 +; +; C - O (CO in heme) 2220 +; +; C - O 1200 +; +; C - OM 1000 +; +; CR1 - NR (6-ring) 1000 +; +; H - S 750 +; +; C - NT, NL 900 +; +; C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 +; +; C - N, NZ, NE 900 +; +; C - NR (no H) (6-ring) 1000 +; +; C - OA 900 +; +; C - NR (heme) 1000 +; +; CH2 - C, CR1 (6-ring) 800 +; +; C, CR1 - CH2, C, CR1 (6-ring) 1000 +; +; C, CR1, CH2 - NR (6-ring) 800 +; +; CHn - OA 800 +; +; CHn - OM 900 +; +; CHn - OA (sugar) 600 +; +; CHn - N, NT, NL, NZ, NE 900 +; +; CHn - NR (5-ring) 600 +; +; CHn - NR (6-ring) 800 +; +; O, OM - P 900 +; +; O - S 900 +; +; CHn - CHn (sugar) 600 +; +; C, CHn - C, CHn 800 +; +; OA - P 600 +; +; OA - SI 600 +; +; FE - C (Heme) +; +; CH3 - S 900 +; +; CH2 - S 900 +; +; CH1 - SI 600 +; +; NR - FE 120 +; +; NR (heme) - FE 120 +; +; S - S 1000 +; +; NR - FE 126 +; +; HWat - OWat 1110 +; +; HChl - CChl 700 +; +; CChl - CLChl 1200 +; +; ODmso - SDmso 900 +; +; SDmso - CDmso 890 +; +; CCl4 - CLCl4 1200 +; +; CUrea - OUrea 1000 +; +; CUrea - NUrea 900 +; +; HWat - HWat 1110 +; +; HChl - CLChl 700 +; +; CLChl - CLChl 1200 +; +; ODmso - CDmso 890 +; +; CDmso - CDmso 890 +; +; HMet - CMet 820 +; +; CLCl4 - CLCl4 1200 +; +;--- +; Table 2.5.3.1. +; GROMOS bond-angle bending parameters +; +; +; Bond-angle type code +; Force constant +; Ideal bond angle +; Example of usage in terms of non-bonded atom types +; +; +; ICT(H)[N] CT[N] (T0[N]) +; +; NR(heme) - FE - C 90 +; +; NR(heme) - FE - NR(heme) 100 +; +; H - S - CH2 95 +; +; CH2 - S - CH3 110 +; +; OA - P - OA 95 +; +; CH2 - S - S 110 +; +; NR, C, CR1(5-ring) 100 +; +; CHn - CHn - CHn, NR(6-ring) (sugar) 60 +; +; CHn, OA - CHn - OA, NR(ring) (sugar) 68 +; +; H - NL, NT - H, CHn - OA - CHn(sugar) 80 +; +; H - NL - C, CHn H - NT - CHn 90 +; +; X - OA, SI - X 95 +; +; CHn,C - CHn - C, CHn, OA, OM, N, NE 110 +; +; OM - P - OA 95 +; +; CHn - CHn - C, CHn, OA, NR, NT, NL 110 +; +; CHn - CH2 - S 110 +; +; NR(heme) - FE - NR 10 +; +; H - N - CHn 90 +; +; CHn, C - C - OA, N, NT, NL 120 +; +; H - NE - CH2 90 +; +; CH2 - N - CH1 120 +; +; CH3 - N - C, CHn - C - OM 120 +; +; H - NT, NZ, NE - C 70 +; +; H - NT, NZ - H 80 +; +; H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 +; +; P, SI - OA - CHn, P 95 +; +; N, C, CR1 (6-ring, no H) 100 +; +; NZ - C - NZ, NE 120 +; +; OM - P - OM 140 +; +; O - C - CHn, C CH3 - N - CHn 120 +; +; CH1, CH2 - N - C 120 +; +; H - N - C 70 +; +; O - C - OA, N, NT, NL C - NE - CH2 120 +; +; FE - NR - CR1 (5-ring) 60 +; +; - 120 +; +; H, HC - 5-ring 90 +; +; X(noH) - 5-ring 100 +; +; OM - C - OM 120 +; +; 5, 6 ring connnection 100 +; +; SI - OA - SI 95 +; +; Fe - C - O (heme) 57 +; +; HWat - OWat - HWat 92 +; +; HChl - CChl - CLChl 105 +; +; CLChl - CChl - CLChl 131 +; +; CDmso - SDmso - CDmso 110 +; +; CDmso - SDmso - ODmso 110 +; +; HMet - OMet - CMet 95 +; +; CLCl4 - CCl4 - CLCl4 131 +; +; FTFE - CTFE - FTFE 100 +; +; HTFE - OTFE - CHTFE 85 +; +; OTFE - CHTFE - CTFE 97 +; +; CHTFE - CTFE - FTFE 95 +; +; NUrea - CUrea - NUrea 120 +; +; OUrea - CUrea - NUrea 120 +; +; Table 2.5.4.1 +; GROMOS improper (harmonic) dihedral angle parameters +; +; +; Improper dihedral-angle type code +; Force constant +; Ideal improper dihedral angle +; Example of usage +; +; +; ICQ(H)[N] CQ[N] (Q0[N]) +; +; planar groups 40 +; +; tetrahedral centres 80 +; +; heme iron 160 +; +; Table 2.5.5.1 (Note: changes with respect to the 43A1 table) +; GROMOS (trigonometric) dihedral torsional angle parameters +; +; +; Dihedral-angle type code +; Force constant +; Phase shift +; Multiplicity +; Example of usage in terms of non-bonded atom types +; +; +; ICP(H)[N] CP[N] PD[N] NP[N] +; +; CHn-CHn-CHn-OA (sugar) 0.6 +; +; OA-CHn-OA-CHn,H (beta sugar) 0.8 +; +; OA-CHn-CHn-OA (sugar) 1.2 +; +; N-CHn-CHn-OA (lipid) 1.4 +; +; OA-CHn-CHn-OA (sugar) 2.2 +; +; OA-CHn-OA-CHn,H (alpha sugar) 2.3 +; +; P-O5*-C5*-C4* (dna) 0.7 +; +; O5*-C5*-C4*-O4* (dna) 1.3 +; +; C1-C2-CAB-CBB (heme) 0.4 +; +; -C-C- 1.4 +; +; -C-OA,OE- (at ring) 1.7 +; +; -C-OA,OE- (carboxyl) 4.0 +; +; CHn-OE-C-CHn (ester lipid) 5.7 +; +; -C-N,NT,NE,NZ,NR- 8.0 +; +; -C-CR1- (6-ring) 10.0 +; +; -CH1(sugar)-NR(base) 0.0 +; +; O-CH1-CHn-no O 0.1 +; +; O-CH1-CHn-O 0.5 +; +; -OA-P- 0.75 +; +; O-P-O- (dna, lipids) 1.2 +; +; -S-S- 4.0 +; +; -OA-P- 0.25 +; +; -CHn-OA(no sugar)- 0.3 +; +; HTFE-OTFE-CHTFE-CTFE 0.3 +; +; O5*-C5*-C4*-O4* (dna) 0.6 +; +; -CH2-S- 0.7 +; +; O-P-O- (dna, lipids) 0.8 +; +; OA-CHn-OA-CHn,H (alpha sugar) 0.9 +; +; -C,CHn,SI- 0.9 +; +; CHn-CHn-OA-H (sugar) 0.9 +; +; HC-C-S- 1.0 +; +; AO-CHn-OA-CHn,H (beta sugar) +; +; HC-C-C- 1.3 +; +; -CHn,SI-CHn- 1.4 +; +; OA-CHn-CHn-OA (sugar) 1.8 +; +; N-CHn-CHn-OA (lipid) 2.1 +; +; OA-CHn-CHn-OA (sugar) 2.3 +; +; -NR-FE- 0.0 +; +; -CHn-N,NE- 0.24 +; +; -CHn-C,NR(ring), CR1- 0.24 +; +; -CHn-NT- 0.9 +; +; get the constraint distances for dummy atom constructions + +; These constraints are used for vsite constructions as generated by pdb2gmx. +; Values depend on the details of the forcefield, vis. bondlengths and angles +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. + +; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, +; since an increased hydrogen mass translates into increased momentum of +; inertia which translates into a larger distance between the dummy masses. +; now the constraints for the rigid NH3 groups +; now the constraints for the rigid CH3 groups +; and the angle-constraints for OH and SH groups in proteins: + +[ constrainttypes ] +; now the constraints for the rigid NH3 groups + MNH3 C 2 0.144494 + MNH3 CH1 2 0.158002 + MNH3 CH2 2 0.158002 + MNH3 MNH3 2 0.079442 +; and the angle-constraints for OH and SH groups in proteins: + CH2 H 2 0.19849 + CH1 H 2 0.19849 + C H 2 0.19849 + P H 2 0.21603 + +; bond-, angle- and dihedraltypes for specbonds: +[ bondtypes ] +S S 2 0.2040 5.0300e+06 +NR FE 2 0.198 0.6400e+06 + +[ angletypes ] +CH1 CH2 S 2 113.00 545.00 +CH2 S S 2 104.00 490.00 +CR1 NR FE 2 125.00 375.00 +NR FE NR 2 115.00 50.00 + +[ dihedraltypes ] +S S 1 0.000 16.7 2 +NR FE 1 0.000 0.0 4 +CH2 S 1 0.000 2.93 3 + +[ atomtypes ] +;name mass charge ptype c6 c12 +; +LO 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carbonyl O, OPLS +LO_ LO 15.9994 0.000 A 0.001182 7.95e-07 ; scaled +LOM 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carboxyl O, OPLS +LOM_ LOM 15.9994 0.000 A 0.001182 7.95e-07 ; scaled +LNL 14.0067 0.000 A 3.35300e-03 3.95100e-06 ;Nitrogen, OPLS +LNL_ LNL 14.0067 0.000 A 0.0016765 1.9755e-06 ; scaled +LC 12.0110 0.000 A 4.88800e-03 1.35900e-05 ;Carbonyl C, OPLS +LC_ LC 12.0110 0.000 A 0.002444 6.795e-06 ; scaled +LH1 13.0190 0.000 A 4.03100e-03 1.21400e-05 ;CH1, OPLS +LH1_ LH1 13.0190 0.000 A 0.0020155 6.07e-06 ; scaled +LH2 14.0270 0.000 A 7.00200e-03 2.48300e-05 ;CH2, OPLS +LH2_ LH2 14.0270 0.000 A 0.003501 1.2415e-05 ; scaled +LP 30.9738 0.000 A 9.16000e-03 2.50700e-05 ;phosphor, OPLS +LP_ LP 30.9738 0.000 A 0.00458 1.2535e-05 ; scaled +LOS 15.9994 0.000 A 2.56300e-03 1.86800e-06 ;ester oxygen, OPLS +LOS_ LOS 15.9994 0.000 A 0.0012815 9.34e-07 ; scaled +LP2 14.0270 0.000 A 5.87400e-03 2.26500e-05 ;RB CH2, Bergers LJ +LP2_ LP2 14.0270 0.000 A 0.002937 1.1325e-05 ; scaled +LP3 15.0350 0.000 A 8.77700e-03 3.38500e-05 ;RB CH3, Bergers LJ +LP3_ LP3 15.0350 0.000 A 0.0043885 1.6925e-05 ; scaled +LC3 15.0350 0.000 A 9.35700e-03 3.60900e-05 ;CH3, OPLS +LC3_ LC3 15.0350 0.000 A 0.0046785 1.8045e-05 ; scaled +LC2 14.0270 0.000 A 5.94700e-03 1.79000e-05 ;CH2, OPLS +LC2_ LC2 14.0270 0.000 A 0.0029735 8.95e-06 ; scaled + +[ nonbond_params ] +; i j func c6 c12 +LO LO 1 2.364000e-03 1.590000e-06 +LO_ LO 1 0.0016716 1.1243e-06 ; scaled +LO LO_ 1 0.0016716 1.1243e-06 ; scaled +LO_ LO_ 1 0.001182 7.95e-07 ; scaled +LO LOM 1 2.364000e-03 1.590000e-06 +LO_ LOM 1 0.0016716 1.1243e-06 ; scaled +LO LOM_ 1 0.0016716 1.1243e-06 ; scaled +LO_ LOM_ 1 0.001182 7.95e-07 ; scaled +LO LNL 1 2.815403e-03 2.506410e-06 +LO_ LNL 1 0.00199079 1.7723e-06 ; scaled +LO LNL_ 1 0.00199079 1.7723e-06 ; scaled +LO_ LNL_ 1 0.0014077 1.25321e-06 ; scaled +LO LC 1 3.399299e-03 4.648452e-06 +LO_ LC 1 0.00240367 3.28695e-06 ; scaled +LO LC_ 1 0.00240367 3.28695e-06 ; scaled +LO_ LC_ 1 0.00169965 2.32423e-06 ; scaled +LO LH1 1 3.086954e-03 4.393472e-06 +LO_ LH1 1 0.00218281 3.10665e-06 ; scaled +LO LH1_ 1 0.00218281 3.10665e-06 ; scaled +LO_ LH1_ 1 0.00154348 2.19674e-06 ; scaled +LO LH2 1 4.068505e-03 6.283287e-06 +LO_ LH2 1 0.00287687 4.44295e-06 ; scaled +LO LH2_ 1 0.00287687 4.44295e-06 ; scaled +LO_ LH2_ 1 0.00203425 3.14164e-06 ; scaled +LO LP 1 4.653411e-03 6.313580e-06 +LO_ LP 1 0.00329046 4.46438e-06 ; scaled +LO LP_ 1 0.00329046 4.46438e-06 ; scaled +LO_ LP_ 1 0.00232671 3.15679e-06 ; scaled +LO LOS 1 2.461490e-03 1.723404e-06 +LO_ LOS 1 0.00174054 1.21863e-06 ; scaled +LO LOS_ 1 0.00174054 1.21863e-06 ; scaled +LO_ LOS_ 1 0.00123075 8.61702e-07 ; scaled +LO LP2 1 3.726410e-03 6.001125e-06 +LO_ LP2 1 0.00263497 4.24344e-06 ; scaled +LO LP2_ 1 0.00263497 4.24344e-06 ; scaled +LO_ LP2_ 1 0.0018632 3.00056e-06 ; scaled +LO LP3 1 4.555088e-03 7.336313e-06 +LO_ LP3 1 0.00322093 5.18756e-06 ; scaled +LO LP3_ 1 0.00322093 5.18756e-06 ; scaled +LO_ LP3_ 1 0.00227754 3.66816e-06 ; scaled +LO LC3 1 4.703185e-03 7.575163e-06 +LO_ LC3 1 0.00332565 5.35645e-06 ; scaled +LO LC3_ 1 0.00332565 5.35645e-06 ; scaled +LO_ LC3_ 1 0.00235159 3.78758e-06 ; scaled +LO LC2 1 3.749494e-03 5.334885e-06 +LO_ LC2 1 0.00265129 3.77233e-06 ; scaled +LO LC2_ 1 0.00265129 3.77233e-06 ; scaled +LO_ LC2_ 1 0.00187475 2.66744e-06 ; scaled +LOM LO 1 2.364000e-03 1.590000e-06 +LOM_ LO 1 0.0016716 1.1243e-06 ; scaled +LOM LO_ 1 0.0016716 1.1243e-06 ; scaled +LOM_ LO_ 1 0.001182 7.95e-07 ; scaled +LOM LOM 1 2.364000e-03 1.590000e-06 +LOM_ LOM 1 0.0016716 1.1243e-06 ; scaled +LOM LOM_ 1 0.0016716 1.1243e-06 ; scaled +LOM_ LOM_ 1 0.001182 7.95e-07 ; scaled +LOM LNL 1 2.815403e-03 2.506410e-06 +LOM_ LNL 1 0.00199079 1.7723e-06 ; scaled +LOM LNL_ 1 0.00199079 1.7723e-06 ; scaled +LOM_ LNL_ 1 0.0014077 1.25321e-06 ; scaled +LOM LC 1 3.399299e-03 4.648452e-06 +LOM_ LC 1 0.00240367 3.28695e-06 ; scaled +LOM LC_ 1 0.00240367 3.28695e-06 ; scaled +LOM_ LC_ 1 0.00169965 2.32423e-06 ; scaled +LOM LH1 1 3.086954e-03 4.393472e-06 +LOM_ LH1 1 0.00218281 3.10665e-06 ; scaled +LOM LH1_ 1 0.00218281 3.10665e-06 ; scaled +LOM_ LH1_ 1 0.00154348 2.19674e-06 ; scaled +LOM LH2 1 4.068505e-03 6.283287e-06 +LOM_ LH2 1 0.00287687 4.44295e-06 ; scaled +LOM LH2_ 1 0.00287687 4.44295e-06 ; scaled +LOM_ LH2_ 1 0.00203425 3.14164e-06 ; scaled +LOM LP 1 4.653411e-03 6.313580e-06 +LOM_ LP 1 0.00329046 4.46438e-06 ; scaled +LOM LP_ 1 0.00329046 4.46438e-06 ; scaled +LOM_ LP_ 1 0.00232671 3.15679e-06 ; scaled +LOM LOS 1 2.461490e-03 1.723404e-06 +LOM_ LOS 1 0.00174054 1.21863e-06 ; scaled +LOM LOS_ 1 0.00174054 1.21863e-06 ; scaled +LOM_ LOS_ 1 0.00123075 8.61702e-07 ; scaled +LOM LP2 1 3.726410e-03 6.001125e-06 +LOM_ LP2 1 0.00263497 4.24344e-06 ; scaled +LOM LP2_ 1 0.00263497 4.24344e-06 ; scaled +LOM_ LP2_ 1 0.0018632 3.00056e-06 ; scaled +LOM LP3 1 4.555088e-03 7.336313e-06 +LOM_ LP3 1 0.00322093 5.18756e-06 ; scaled +LOM LP3_ 1 0.00322093 5.18756e-06 ; scaled +LOM_ LP3_ 1 0.00227754 3.66816e-06 ; scaled +LOM LC3 1 4.703185e-03 7.575163e-06 +LOM_ LC3 1 0.00332565 5.35645e-06 ; scaled +LOM LC3_ 1 0.00332565 5.35645e-06 ; scaled +LOM_ LC3_ 1 0.00235159 3.78758e-06 ; scaled +LOM LC2 1 3.749494e-03 5.334885e-06 +LOM_ LC2 1 0.00265129 3.77233e-06 ; scaled +LOM LC2_ 1 0.00265129 3.77233e-06 ; scaled +LOM_ LC2_ 1 0.00187475 2.66744e-06 ; scaled +LNL LO 1 2.815403e-03 2.506410e-06 +LNL_ LO 1 0.00199079 1.7723e-06 ; scaled +LNL LO_ 1 0.00199079 1.7723e-06 ; scaled +LNL_ LO_ 1 0.0014077 1.25321e-06 ; scaled +LNL LOM 1 2.815403e-03 2.506410e-06 +LNL_ LOM 1 0.00199079 1.7723e-06 ; scaled +LNL LOM_ 1 0.00199079 1.7723e-06 ; scaled +LNL_ LOM_ 1 0.0014077 1.25321e-06 ; scaled +LNL LNL 1 3.353000e-03 3.951000e-06 +LNL_ LNL 1 0.00237093 2.79378e-06 ; scaled +LNL LNL_ 1 0.00237093 2.79378e-06 ; scaled +LNL_ LNL_ 1 0.0016765 1.9755e-06 ; scaled +LNL LC 1 4.048390e-03 7.327625e-06 +LNL_ LC 1 0.00286264 5.18141e-06 ; scaled +LNL LC_ 1 0.00286264 5.18141e-06 ; scaled +LNL_ LC_ 1 0.00202419 3.66381e-06 ; scaled +LNL LH1 1 3.676404e-03 6.925687e-06 +LNL_ LH1 1 0.00259961 4.8972e-06 ; scaled +LNL LH1_ 1 0.00259961 4.8972e-06 ; scaled +LNL_ LH1_ 1 0.0018382 3.46284e-06 ; scaled +LNL LH2 1 4.845380e-03 9.904713e-06 +LNL_ LH2 1 0.0034262 7.00369e-06 ; scaled +LNL LH2_ 1 0.0034262 7.00369e-06 ; scaled +LNL_ LH2_ 1 0.00242269 4.95236e-06 ; scaled +LNL LP 1 5.541974e-03 9.952465e-06 +LNL_ LP 1 0.00391877 7.03746e-06 ; scaled +LNL LP_ 1 0.00391877 7.03746e-06 ; scaled +LNL_ LP_ 1 0.00277099 4.97623e-06 ; scaled +LNL LOS 1 2.931508e-03 2.716702e-06 +LNL_ LOS 1 0.00207289 1.921e-06 ; scaled +LNL LOS_ 1 0.00207289 1.921e-06 ; scaled +LNL_ LOS_ 1 0.00146575 1.35835e-06 ; scaled +LNL LP2 1 4.437963e-03 9.459924e-06 +LNL_ LP2 1 0.00313811 6.68918e-06 ; scaled +LNL LP2_ 1 0.00313811 6.68918e-06 ; scaled +LNL_ LP2_ 1 0.00221898 4.72996e-06 ; scaled +LNL LP3 1 5.424876e-03 1.156466e-05 +LNL_ LP3 1 0.00383597 8.17745e-06 ; scaled +LNL LP3_ 1 0.00383597 8.17745e-06 ; scaled +LNL_ LP3_ 1 0.00271244 5.78233e-06 ; scaled +LNL LC3 1 5.601251e-03 1.194117e-05 +LNL_ LC3 1 0.00396068 8.44368e-06 ; scaled +LNL LC3_ 1 0.00396068 8.44368e-06 ; scaled +LNL_ LC3_ 1 0.00280063 5.97058e-06 ; scaled +LNL LC2 1 4.465455e-03 8.409691e-06 +LNL_ LC2 1 0.00315755 5.94655e-06 ; scaled +LNL LC2_ 1 0.00315755 5.94655e-06 ; scaled +LNL_ LC2_ 1 0.00223273 4.20485e-06 ; scaled +LC LO 1 3.399299e-03 4.648452e-06 +LC_ LO 1 0.00240367 3.28695e-06 ; scaled +LC LO_ 1 0.00240367 3.28695e-06 ; scaled +LC_ LO_ 1 0.00169965 2.32423e-06 ; scaled +LC LOM 1 3.399299e-03 4.648452e-06 +LC_ LOM 1 0.00240367 3.28695e-06 ; scaled +LC LOM_ 1 0.00240367 3.28695e-06 ; scaled +LC_ LOM_ 1 0.00169965 2.32423e-06 ; scaled +LC LNL 1 4.048390e-03 7.327625e-06 +LC_ LNL 1 0.00286264 5.18141e-06 ; scaled +LC LNL_ 1 0.00286264 5.18141e-06 ; scaled +LC_ LNL_ 1 0.00202419 3.66381e-06 ; scaled +LC LC 1 4.888000e-03 1.359000e-05 +LC_ LC 1 0.00345634 9.60958e-06 ; scaled +LC LC_ 1 0.00345634 9.60958e-06 ; scaled +LC_ LC_ 1 0.002444 6.795e-06 ; scaled +LC LH1 1 4.438865e-03 1.284456e-05 +LC_ LH1 1 0.00313875 9.08248e-06 ; scaled +LC LH1_ 1 0.00313875 9.08248e-06 ; scaled +LC_ LH1_ 1 0.00221943 6.42228e-06 ; scaled +LC LH2 1 5.850280e-03 1.836953e-05 +LC_ LH2 1 0.00413677 1.29892e-05 ; scaled +LC LH2_ 1 0.00413677 1.29892e-05 ; scaled +LC_ LH2_ 1 0.00292514 9.18476e-06 ; scaled +LC LP 1 6.691343e-03 1.845810e-05 +LC_ LP 1 0.00473149 1.30518e-05 ; scaled +LC LP_ 1 0.00473149 1.30518e-05 ; scaled +LC_ LP_ 1 0.00334567 9.22905e-06 ; scaled +LC LOS 1 3.539483e-03 5.038464e-06 +LC_ LOS 1 0.00250279 3.56273e-06 ; scaled +LC LOS_ 1 0.00250279 3.56273e-06 ; scaled +LC_ LOS_ 1 0.00176974 2.51923e-06 ; scaled +LC LP2 1 5.358368e-03 1.754461e-05 +LC_ LP2 1 0.00378894 1.24059e-05 ; scaled +LC LP2_ 1 0.00378894 1.24059e-05 ; scaled +LC_ LP2_ 1 0.00267918 8.7723e-06 ; scaled +LC LP3 1 6.549960e-03 2.144811e-05 +LC_ LP3 1 0.00463152 1.51661e-05 ; scaled +LC LP3_ 1 0.00463152 1.51661e-05 ; scaled +LC_ LP3_ 1 0.00327498 1.07241e-05 ; scaled +LC LC3 1 6.762914e-03 2.214640e-05 +LC_ LC3 1 0.0047821 1.56599e-05 ; scaled +LC LC3_ 1 0.0047821 1.56599e-05 ; scaled +LC_ LC3_ 1 0.00338146 1.10732e-05 ; scaled +LC LC2 1 5.391561e-03 1.559683e-05 +LC_ LC2 1 0.00381241 1.10286e-05 ; scaled +LC LC2_ 1 0.00381241 1.10286e-05 ; scaled +LC_ LC2_ 1 0.00269578 7.79842e-06 ; scaled +LH1 LO 1 3.086954e-03 4.393472e-06 +LH1_ LO 1 0.00218281 3.10665e-06 ; scaled +LH1 LO_ 1 0.00218281 3.10665e-06 ; scaled +LH1_ LO_ 1 0.00154348 2.19674e-06 ; scaled +LH1 LOM 1 3.086954e-03 4.393472e-06 +LH1_ LOM 1 0.00218281 3.10665e-06 ; scaled +LH1 LOM_ 1 0.00218281 3.10665e-06 ; scaled +LH1_ LOM_ 1 0.00154348 2.19674e-06 ; scaled +LH1 LNL 1 3.676404e-03 6.925687e-06 +LH1_ LNL 1 0.00259961 4.8972e-06 ; scaled +LH1 LNL_ 1 0.00259961 4.8972e-06 ; scaled +LH1_ LNL_ 1 0.0018382 3.46284e-06 ; scaled +LH1 LC 1 4.438865e-03 1.284456e-05 +LH1_ LC 1 0.00313875 9.08248e-06 ; scaled +LH1 LC_ 1 0.00313875 9.08248e-06 ; scaled +LH1_ LC_ 1 0.00221943 6.42228e-06 ; scaled +LH1 LH1 1 4.031000e-03 1.214000e-05 +LH1_ LH1 1 0.00285035 8.58428e-06 ; scaled +LH1 LH1_ 1 0.00285035 8.58428e-06 ; scaled +LH1_ LH1_ 1 0.0020155 6.07e-06 ; scaled +LH1 LH2 1 5.312727e-03 1.736192e-05 +LH1_ LH2 1 0.00375667 1.22767e-05 ; scaled +LH1 LH2_ 1 0.00375667 1.22767e-05 ; scaled +LH1_ LH2_ 1 0.00265636 8.68096e-06 ; scaled +LH1 LP 1 6.076509e-03 1.744562e-05 +LH1_ LP 1 0.00429674 1.23359e-05 ; scaled +LH1 LP_ 1 0.00429674 1.23359e-05 ; scaled +LH1_ LP_ 1 0.00303825 8.72281e-06 ; scaled +LH1 LOS 1 3.214258e-03 4.762092e-06 +LH1_ LOS 1 0.00227282 3.36731e-06 ; scaled +LH1 LOS_ 1 0.00227282 3.36731e-06 ; scaled +LH1_ LOS_ 1 0.00160713 2.38105e-06 ; scaled +LH1 LP2 1 4.866014e-03 1.658225e-05 +LH1_ LP2 1 0.00344079 1.17254e-05 ; scaled +LH1 LP2_ 1 0.00344079 1.17254e-05 ; scaled +LH1_ LP2_ 1 0.00243301 8.29112e-06 ; scaled +LH1 LP3 1 5.948117e-03 2.027163e-05 +LH1_ LP3 1 0.00420595 1.43342e-05 ; scaled +LH1 LP3_ 1 0.00420595 1.43342e-05 ; scaled +LH1_ LP3_ 1 0.00297406 1.01358e-05 ; scaled +LH1 LC3 1 6.141504e-03 2.093162e-05 +LH1_ LC3 1 0.0043427 1.48009e-05 ; scaled +LH1 LC3_ 1 0.0043427 1.48009e-05 ; scaled +LH1_ LC3_ 1 0.00307075 1.04658e-05 ; scaled +LH1 LC2 1 4.896157e-03 1.474130e-05 +LH1_ LC2 1 0.00346211 1.04237e-05 ; scaled +LH1 LC2_ 1 0.00346211 1.04237e-05 ; scaled +LH1_ LC2_ 1 0.00244808 7.37065e-06 ; scaled +LH2 LO 1 4.068505e-03 6.283287e-06 +LH2_ LO 1 0.00287687 4.44295e-06 ; scaled +LH2 LO_ 1 0.00287687 4.44295e-06 ; scaled +LH2_ LO_ 1 0.00203425 3.14164e-06 ; scaled +LH2 LOM 1 4.068505e-03 6.283287e-06 +LH2_ LOM 1 0.00287687 4.44295e-06 ; scaled +LH2 LOM_ 1 0.00287687 4.44295e-06 ; scaled +LH2_ LOM_ 1 0.00203425 3.14164e-06 ; scaled +LH2 LNL 1 4.845380e-03 9.904713e-06 +LH2_ LNL 1 0.0034262 7.00369e-06 ; scaled +LH2 LNL_ 1 0.0034262 7.00369e-06 ; scaled +LH2_ LNL_ 1 0.00242269 4.95236e-06 ; scaled +LH2 LC 1 5.850280e-03 1.836953e-05 +LH2_ LC 1 0.00413677 1.29892e-05 ; scaled +LH2 LC_ 1 0.00413677 1.29892e-05 ; scaled +LH2_ LC_ 1 0.00292514 9.18476e-06 ; scaled +LH2 LH1 1 5.312727e-03 1.736192e-05 +LH2_ LH1 1 0.00375667 1.22767e-05 ; scaled +LH2 LH1_ 1 0.00375667 1.22767e-05 ; scaled +LH2_ LH1_ 1 0.00265636 8.68096e-06 ; scaled +LH2 LH2 1 7.002000e-03 2.483000e-05 +LH2_ LH2 1 0.00495116 1.75575e-05 ; scaled +LH2 LH2_ 1 0.00495116 1.75575e-05 ; scaled +LH2_ LH2_ 1 0.003501 1.2415e-05 ; scaled +LH2 LP 1 8.008640e-03 2.494971e-05 +LH2_ LP 1 0.00566296 1.76421e-05 ; scaled +LH2 LP_ 1 0.00566296 1.76421e-05 ; scaled +LH2_ LP_ 1 0.00400432 1.24749e-05 ; scaled +LH2 LOS 1 4.236287e-03 6.810466e-06 +LH2_ LOS 1 0.00299551 4.81573e-06 ; scaled +LH2 LOS_ 1 0.00299551 4.81573e-06 ; scaled +LH2_ LOS_ 1 0.00211814 3.40523e-06 ; scaled +LH2 LP2 1 6.413247e-03 2.371497e-05 +LH2_ LP2 1 0.00453485 1.6769e-05 ; scaled +LH2 LP2_ 1 0.00453485 1.6769e-05 ; scaled +LH2_ LP2_ 1 0.00320662 1.18575e-05 ; scaled +LH2 LP3 1 7.839423e-03 2.899130e-05 +LH2_ LP3 1 0.00554331 2.04999e-05 ; scaled +LH2 LP3_ 1 0.00554331 2.04999e-05 ; scaled +LH2_ LP3_ 1 0.00391971 1.44957e-05 ; scaled +LH2 LC3 1 8.094301e-03 2.993518e-05 +LH2_ LC3 1 0.00572354 2.11674e-05 ; scaled +LH2 LC3_ 1 0.00572354 2.11674e-05 ; scaled +LH2_ LC3_ 1 0.00404715 1.49676e-05 ; scaled +LH2 LC2 1 6.452976e-03 2.108215e-05 +LH2_ LC2 1 0.00456294 1.49073e-05 ; scaled +LH2 LC2_ 1 0.00456294 1.49073e-05 ; scaled +LH2_ LC2_ 1 0.00322649 1.05411e-05 ; scaled +LP LO 1 4.653411e-03 6.313580e-06 +LP_ LO 1 0.00329046 4.46438e-06 ; scaled +LP LO_ 1 0.00329046 4.46438e-06 ; scaled +LP_ LO_ 1 0.00232671 3.15679e-06 ; scaled +LP LOM 1 4.653411e-03 6.313580e-06 +LP_ LOM 1 0.00329046 4.46438e-06 ; scaled +LP LOM_ 1 0.00329046 4.46438e-06 ; scaled +LP_ LOM_ 1 0.00232671 3.15679e-06 ; scaled +LP LNL 1 5.541974e-03 9.952465e-06 +LP_ LNL 1 0.00391877 7.03746e-06 ; scaled +LP LNL_ 1 0.00391877 7.03746e-06 ; scaled +LP_ LNL_ 1 0.00277099 4.97623e-06 ; scaled +LP LC 1 6.691343e-03 1.845810e-05 +LP_ LC 1 0.00473149 1.30518e-05 ; scaled +LP LC_ 1 0.00473149 1.30518e-05 ; scaled +LP_ LC_ 1 0.00334567 9.22905e-06 ; scaled +LP LH1 1 6.076509e-03 1.744562e-05 +LP_ LH1 1 0.00429674 1.23359e-05 ; scaled +LP LH1_ 1 0.00429674 1.23359e-05 ; scaled +LP_ LH1_ 1 0.00303825 8.72281e-06 ; scaled +LP LH2 1 8.008640e-03 2.494971e-05 +LP_ LH2 1 0.00566296 1.76421e-05 ; scaled +LP LH2_ 1 0.00566296 1.76421e-05 ; scaled +LP_ LH2_ 1 0.00400432 1.24749e-05 ; scaled +LP LP 1 9.159999e-03 2.507000e-05 +LP_ LP 1 0.0064771 1.77272e-05 ; scaled +LP LP_ 1 0.0064771 1.77272e-05 ; scaled +LP_ LP_ 1 0.00458 1.2535e-05 ; scaled +LP LOS 1 4.845315e-03 6.843301e-06 +LP_ LOS 1 0.00342616 4.83894e-06 ; scaled +LP LOS_ 1 0.00342616 4.83894e-06 ; scaled +LP_ LOS_ 1 0.00242266 3.42165e-06 ; scaled +LP LP2 1 7.335246e-03 2.382930e-05 +LP_ LP2 1 0.0051868 1.68499e-05 ; scaled +LP LP2_ 1 0.0051868 1.68499e-05 ; scaled +LP_ LP2_ 1 0.00366762 1.19146e-05 ; scaled +LP LP3 1 8.966454e-03 2.913107e-05 +LP_ LP3 1 0.00634024 2.05988e-05 ; scaled +LP LP3_ 1 0.00634024 2.05988e-05 ; scaled +LP_ LP3_ 1 0.00448323 1.45655e-05 ; scaled +LP LC3 1 9.257976e-03 3.007950e-05 +LP_ LC3 1 0.00654638 2.12694e-05 ; scaled +LP LC3_ 1 0.00654638 2.12694e-05 ; scaled +LP_ LC3_ 1 0.00462899 1.50397e-05 ; scaled +LP LC2 1 7.380685e-03 2.118379e-05 +LP_ LC2 1 0.00521893 1.49792e-05 ; scaled +LP LC2_ 1 0.00521893 1.49792e-05 ; scaled +LP_ LC2_ 1 0.00369034 1.05919e-05 ; scaled +LOS LO 1 2.461490e-03 1.723404e-06 +LOS_ LO 1 0.00174054 1.21863e-06 ; scaled +LOS LO_ 1 0.00174054 1.21863e-06 ; scaled +LOS_ LO_ 1 0.00123075 8.61702e-07 ; scaled +LOS LOM 1 2.461490e-03 1.723404e-06 +LOS_ LOM 1 0.00174054 1.21863e-06 ; scaled +LOS LOM_ 1 0.00174054 1.21863e-06 ; scaled +LOS_ LOM_ 1 0.00123075 8.61702e-07 ; scaled +LOS LNL 1 2.931508e-03 2.716702e-06 +LOS_ LNL 1 0.00207289 1.921e-06 ; scaled +LOS LNL_ 1 0.00207289 1.921e-06 ; scaled +LOS_ LNL_ 1 0.00146575 1.35835e-06 ; scaled +LOS LC 1 3.539483e-03 5.038464e-06 +LOS_ LC 1 0.00250279 3.56273e-06 ; scaled +LOS LC_ 1 0.00250279 3.56273e-06 ; scaled +LOS_ LC_ 1 0.00176974 2.51923e-06 ; scaled +LOS LH1 1 3.214258e-03 4.762092e-06 +LOS_ LH1 1 0.00227282 3.36731e-06 ; scaled +LOS LH1_ 1 0.00227282 3.36731e-06 ; scaled +LOS_ LH1_ 1 0.00160713 2.38105e-06 ; scaled +LOS LH2 1 4.236287e-03 6.810466e-06 +LOS_ LH2 1 0.00299551 4.81573e-06 ; scaled +LOS LH2_ 1 0.00299551 4.81573e-06 ; scaled +LOS_ LH2_ 1 0.00211814 3.40523e-06 ; scaled +LOS LP 1 4.845315e-03 6.843301e-06 +LOS_ LP 1 0.00342616 4.83894e-06 ; scaled +LOS LP_ 1 0.00342616 4.83894e-06 ; scaled +LOS_ LP_ 1 0.00242266 3.42165e-06 ; scaled +LOS LOS 1 2.563000e-03 1.868000e-06 +LOS_ LOS 1 0.00181231 1.32088e-06 ; scaled +LOS LOS_ 1 0.00181231 1.32088e-06 ; scaled +LOS_ LOS_ 1 0.0012815 9.34e-07 ; scaled +LOS LP2 1 3.880085e-03 6.504630e-06 +LOS_ LP2 1 0.00274363 4.59947e-06 ; scaled +LOS LP2_ 1 0.00274363 4.59947e-06 ; scaled +LOS_ LP2_ 1 0.00194004 3.25231e-06 ; scaled +LOS LP3 1 4.742937e-03 7.951842e-06 +LOS_ LP3 1 0.00335376 5.6228e-06 ; scaled +LOS LP3_ 1 0.00335376 5.6228e-06 ; scaled +LOS_ LP3_ 1 0.00237147 3.97592e-06 ; scaled +LOS LC3 1 4.897141e-03 8.210733e-06 +LOS_ LC3 1 0.0034628 5.80586e-06 ; scaled +LOS LC3_ 1 0.0034628 5.80586e-06 ; scaled +LOS_ LC3_ 1 0.00244857 4.10537e-06 ; scaled +LOS LC2 1 3.904121e-03 5.782491e-06 +LOS_ LC2 1 0.00276063 4.08884e-06 ; scaled +LOS LC2_ 1 0.00276063 4.08884e-06 ; scaled +LOS_ LC2_ 1 0.00195206 2.89125e-06 ; scaled +LP2 LO 1 3.726410e-03 6.001125e-06 +LP2_ LO 1 0.00263497 4.24344e-06 ; scaled +LP2 LO_ 1 0.00263497 4.24344e-06 ; scaled +LP2_ LO_ 1 0.0018632 3.00056e-06 ; scaled +LP2 LOM 1 3.726410e-03 6.001125e-06 +LP2_ LOM 1 0.00263497 4.24344e-06 ; scaled +LP2 LOM_ 1 0.00263497 4.24344e-06 ; scaled +LP2_ LOM_ 1 0.0018632 3.00056e-06 ; scaled +LP2 LNL 1 4.437963e-03 9.459924e-06 +LP2_ LNL 1 0.00313811 6.68918e-06 ; scaled +LP2 LNL_ 1 0.00313811 6.68918e-06 ; scaled +LP2_ LNL_ 1 0.00221898 4.72996e-06 ; scaled +LP2 LC 1 5.358368e-03 1.754461e-05 +LP2_ LC 1 0.00378894 1.24059e-05 ; scaled +LP2 LC_ 1 0.00378894 1.24059e-05 ; scaled +LP2_ LC_ 1 0.00267918 8.7723e-06 ; scaled +LP2 LH1 1 4.866014e-03 1.658225e-05 +LP2_ LH1 1 0.00344079 1.17254e-05 ; scaled +LP2 LH1_ 1 0.00344079 1.17254e-05 ; scaled +LP2_ LH1_ 1 0.00243301 8.29112e-06 ; scaled +LP2 LH2 1 6.413247e-03 2.371497e-05 +LP2_ LH2 1 0.00453485 1.6769e-05 ; scaled +LP2 LH2_ 1 0.00453485 1.6769e-05 ; scaled +LP2_ LH2_ 1 0.00320662 1.18575e-05 ; scaled +LP2 LP 1 7.335246e-03 2.382930e-05 +LP2_ LP 1 0.0051868 1.68499e-05 ; scaled +LP2 LP_ 1 0.0051868 1.68499e-05 ; scaled +LP2_ LP_ 1 0.00366762 1.19146e-05 ; scaled +LP2 LOS 1 3.880085e-03 6.504630e-06 +LP2_ LOS 1 0.00274363 4.59947e-06 ; scaled +LP2 LOS_ 1 0.00274363 4.59947e-06 ; scaled +LP2_ LOS_ 1 0.00194004 3.25231e-06 ; scaled +LP2 LP2 1 5.874000e-03 2.265000e-05 +LP2_ LP2 1 0.00415355 1.6016e-05 ; scaled +LP2 LP2_ 1 0.00415355 1.6016e-05 ; scaled +LP2_ LP2_ 1 0.002937 1.1325e-05 ; scaled +LP2 LP3 1 7.180257e-03 2.768939e-05 +LP2_ LP3 1 0.00507721 1.95794e-05 ; scaled +LP2 LP3_ 1 0.00507721 1.95794e-05 ; scaled +LP2_ LP3_ 1 0.00359013 1.38447e-05 ; scaled +LP2 LC3 1 7.413704e-03 2.859088e-05 +LP2_ LC3 1 0.00524228 2.02168e-05 ; scaled +LP2 LC3_ 1 0.00524228 2.02168e-05 ; scaled +LP2_ LC3_ 1 0.00370685 1.42954e-05 ; scaled +LP2 LC2 1 5.910387e-03 2.013542e-05 +LP2_ LC2 1 0.00417927 1.42379e-05 ; scaled +LP2 LC2_ 1 0.00417927 1.42379e-05 ; scaled +LP2_ LC2_ 1 0.00295519 1.00677e-05 ; scaled +LP3 LO 1 4.555088e-03 7.336313e-06 +LP3_ LO 1 0.00322093 5.18756e-06 ; scaled +LP3 LO_ 1 0.00322093 5.18756e-06 ; scaled +LP3_ LO_ 1 0.00227754 3.66816e-06 ; scaled +LP3 LOM 1 4.555088e-03 7.336313e-06 +LP3_ LOM 1 0.00322093 5.18756e-06 ; scaled +LP3 LOM_ 1 0.00322093 5.18756e-06 ; scaled +LP3_ LOM_ 1 0.00227754 3.66816e-06 ; scaled +LP3 LNL 1 5.424876e-03 1.156466e-05 +LP3_ LNL 1 0.00383597 8.17745e-06 ; scaled +LP3 LNL_ 1 0.00383597 8.17745e-06 ; scaled +LP3_ LNL_ 1 0.00271244 5.78233e-06 ; scaled +LP3 LC 1 6.549960e-03 2.144811e-05 +LP3_ LC 1 0.00463152 1.51661e-05 ; scaled +LP3 LC_ 1 0.00463152 1.51661e-05 ; scaled +LP3_ LC_ 1 0.00327498 1.07241e-05 ; scaled +LP3 LH1 1 5.948117e-03 2.027163e-05 +LP3_ LH1 1 0.00420595 1.43342e-05 ; scaled +LP3 LH1_ 1 0.00420595 1.43342e-05 ; scaled +LP3_ LH1_ 1 0.00297406 1.01358e-05 ; scaled +LP3 LH2 1 7.839423e-03 2.899130e-05 +LP3_ LH2 1 0.00554331 2.04999e-05 ; scaled +LP3 LH2_ 1 0.00554331 2.04999e-05 ; scaled +LP3_ LH2_ 1 0.00391971 1.44957e-05 ; scaled +LP3 LP 1 8.966454e-03 2.913107e-05 +LP3_ LP 1 0.00634024 2.05988e-05 ; scaled +LP3 LP_ 1 0.00634024 2.05988e-05 ; scaled +LP3_ LP_ 1 0.00448323 1.45655e-05 ; scaled +LP3 LOS 1 4.742937e-03 7.951842e-06 +LP3_ LOS 1 0.00335376 5.6228e-06 ; scaled +LP3 LOS_ 1 0.00335376 5.6228e-06 ; scaled +LP3_ LOS_ 1 0.00237147 3.97592e-06 ; scaled +LP3 LP2 1 7.180257e-03 2.768939e-05 +LP3_ LP2 1 0.00507721 1.95794e-05 ; scaled +LP3 LP2_ 1 0.00507721 1.95794e-05 ; scaled +LP3_ LP2_ 1 0.00359013 1.38447e-05 ; scaled +LP3 LP3 1 8.776999e-03 3.385000e-05 +LP3_ LP3 1 0.00620628 2.39356e-05 ; scaled +LP3 LP3_ 1 0.00620628 2.39356e-05 ; scaled +LP3_ LP3_ 1 0.0043885 1.6925e-05 ; scaled +LP3 LC3 1 9.062361e-03 3.495206e-05 +LP3_ LC3 1 0.00640806 2.47148e-05 ; scaled +LP3 LC3_ 1 0.00640806 2.47148e-05 ; scaled +LP3_ LC3_ 1 0.00453118 1.7476e-05 ; scaled +LP3 LC2 1 7.224736e-03 2.461534e-05 +LP3_ LC2 1 0.00510866 1.74057e-05 ; scaled +LP3 LC2_ 1 0.00510866 1.74057e-05 ; scaled +LP3_ LC2_ 1 0.00361237 1.23077e-05 ; scaled +LC3 LO 1 4.703185e-03 7.575163e-06 +LC3_ LO 1 0.00332565 5.35645e-06 ; scaled +LC3 LO_ 1 0.00332565 5.35645e-06 ; scaled +LC3_ LO_ 1 0.00235159 3.78758e-06 ; scaled +LC3 LOM 1 4.703185e-03 7.575163e-06 +LC3_ LOM 1 0.00332565 5.35645e-06 ; scaled +LC3 LOM_ 1 0.00332565 5.35645e-06 ; scaled +LC3_ LOM_ 1 0.00235159 3.78758e-06 ; scaled +LC3 LNL 1 5.601251e-03 1.194117e-05 +LC3_ LNL 1 0.00396068 8.44368e-06 ; scaled +LC3 LNL_ 1 0.00396068 8.44368e-06 ; scaled +LC3_ LNL_ 1 0.00280063 5.97058e-06 ; scaled +LC3 LC 1 6.762914e-03 2.214640e-05 +LC3_ LC 1 0.0047821 1.56599e-05 ; scaled +LC3 LC_ 1 0.0047821 1.56599e-05 ; scaled +LC3_ LC_ 1 0.00338146 1.10732e-05 ; scaled +LC3 LH1 1 6.141504e-03 2.093162e-05 +LC3_ LH1 1 0.0043427 1.48009e-05 ; scaled +LC3 LH1_ 1 0.0043427 1.48009e-05 ; scaled +LC3_ LH1_ 1 0.00307075 1.04658e-05 ; scaled +LC3 LH2 1 8.094301e-03 2.993518e-05 +LC3_ LH2 1 0.00572354 2.11674e-05 ; scaled +LC3 LH2_ 1 0.00572354 2.11674e-05 ; scaled +LC3_ LH2_ 1 0.00404715 1.49676e-05 ; scaled +LC3 LP 1 9.257976e-03 3.007950e-05 +LC3_ LP 1 0.00654638 2.12694e-05 ; scaled +LC3 LP_ 1 0.00654638 2.12694e-05 ; scaled +LC3_ LP_ 1 0.00462899 1.50397e-05 ; scaled +LC3 LOS 1 4.897141e-03 8.210733e-06 +LC3_ LOS 1 0.0034628 5.80586e-06 ; scaled +LC3 LOS_ 1 0.0034628 5.80586e-06 ; scaled +LC3_ LOS_ 1 0.00244857 4.10537e-06 ; scaled +LC3 LP2 1 7.413704e-03 2.859088e-05 +LC3_ LP2 1 0.00524228 2.02168e-05 ; scaled +LC3 LP2_ 1 0.00524228 2.02168e-05 ; scaled +LC3_ LP2_ 1 0.00370685 1.42954e-05 ; scaled +LC3 LP3 1 9.062361e-03 3.495206e-05 +LC3_ LP3 1 0.00640806 2.47148e-05 ; scaled +LC3 LP3_ 1 0.00640806 2.47148e-05 ; scaled +LC3_ LP3_ 1 0.00453118 1.7476e-05 ; scaled +LC3 LC3 1 9.357000e-03 3.609000e-05 +LC3_ LC3 1 0.0066164 2.55195e-05 ; scaled +LC3 LC3_ 1 0.0066164 2.55195e-05 ; scaled +LC3_ LC3_ 1 0.0046785 1.8045e-05 ; scaled +LC3 LC2 1 7.459630e-03 2.541675e-05 +LC3_ LC2 1 0.00527475 1.79724e-05 ; scaled +LC3 LC2_ 1 0.00527475 1.79724e-05 ; scaled +LC3_ LC2_ 1 0.00372982 1.27084e-05 ; scaled +LC2 LO 1 3.749494e-03 5.334885e-06 +LC2_ LO 1 0.00265129 3.77233e-06 ; scaled +LC2 LO_ 1 0.00265129 3.77233e-06 ; scaled +LC2_ LO_ 1 0.00187475 2.66744e-06 ; scaled +LC2 LOM 1 3.749494e-03 5.334885e-06 +LC2_ LOM 1 0.00265129 3.77233e-06 ; scaled +LC2 LOM_ 1 0.00265129 3.77233e-06 ; scaled +LC2_ LOM_ 1 0.00187475 2.66744e-06 ; scaled +LC2 LNL 1 4.465455e-03 8.409691e-06 +LC2_ LNL 1 0.00315755 5.94655e-06 ; scaled +LC2 LNL_ 1 0.00315755 5.94655e-06 ; scaled +LC2_ LNL_ 1 0.00223273 4.20485e-06 ; scaled +LC2 LC 1 5.391561e-03 1.559683e-05 +LC2_ LC 1 0.00381241 1.10286e-05 ; scaled +LC2 LC_ 1 0.00381241 1.10286e-05 ; scaled +LC2_ LC_ 1 0.00269578 7.79842e-06 ; scaled +LC2 LH1 1 4.896157e-03 1.474130e-05 +LC2_ LH1 1 0.00346211 1.04237e-05 ; scaled +LC2 LH1_ 1 0.00346211 1.04237e-05 ; scaled +LC2_ LH1_ 1 0.00244808 7.37065e-06 ; scaled +LC2 LH2 1 6.452976e-03 2.108215e-05 +LC2_ LH2 1 0.00456294 1.49073e-05 ; scaled +LC2 LH2_ 1 0.00456294 1.49073e-05 ; scaled +LC2_ LH2_ 1 0.00322649 1.05411e-05 ; scaled +LC2 LP 1 7.380685e-03 2.118379e-05 +LC2_ LP 1 0.00521893 1.49792e-05 ; scaled +LC2 LP_ 1 0.00521893 1.49792e-05 ; scaled +LC2_ LP_ 1 0.00369034 1.05919e-05 ; scaled +LC2 LOS 1 3.904121e-03 5.782491e-06 +LC2_ LOS 1 0.00276063 4.08884e-06 ; scaled +LC2 LOS_ 1 0.00276063 4.08884e-06 ; scaled +LC2_ LOS_ 1 0.00195206 2.89125e-06 ; scaled +LC2 LP2 1 5.910387e-03 2.013542e-05 +LC2_ LP2 1 0.00417927 1.42379e-05 ; scaled +LC2 LP2_ 1 0.00417927 1.42379e-05 ; scaled +LC2_ LP2_ 1 0.00295519 1.00677e-05 ; scaled +LC2 LP3 1 7.224736e-03 2.461534e-05 +LC2_ LP3 1 0.00510866 1.74057e-05 ; scaled +LC2 LP3_ 1 0.00510866 1.74057e-05 ; scaled +LC2_ LP3_ 1 0.00361237 1.23077e-05 ; scaled +LC2 LC3 1 7.459630e-03 2.541675e-05 +LC2_ LC3 1 0.00527475 1.79724e-05 ; scaled +LC2 LC3_ 1 0.00527475 1.79724e-05 ; scaled +LC2_ LC3_ 1 0.00372982 1.27084e-05 ; scaled +LC2 LC2 1 5.947000e-03 1.790000e-05 +LC2_ LC2 1 0.00420516 1.26572e-05 ; scaled +LC2 LC2_ 1 0.00420516 1.26572e-05 ; scaled +LC2_ LC2_ 1 0.0029735 8.95e-06 ; scaled +;; paramaters for Lipid-GROMOS96 interactions +LO O 1 2.312414e-03 1.085806e-06 +LO_ O 1 0.00163512 7.67781e-07 ; scaled +LO O_ 1 0.00163512 7.67781e-07 ; scaled +LO_ O_ 1 0.00115621 5.42903e-07 ; scaled +LO OM 1 2.312414e-03 1.085806e-06 +LO_ OM 1 0.00163512 7.67781e-07 ; scaled +LO OM_ 1 0.00163512 7.67781e-07 ; scaled +LO_ OM_ 1 0.00115621 5.42903e-07 ; scaled +LO OA 1 2.312414e-03 1.547188e-06 +LO_ OA 1 0.00163512 1.09403e-06 ; scaled +LO OA_ 1 0.00163512 1.09403e-06 ; scaled +LO_ OA_ 1 0.00115621 7.73594e-07 ; scaled +LO OW 1 2.487449e-03 2.046525e-06 +LO_ OW 1 0.00175889 1.44711e-06 ; scaled +LO OW_ 1 0.00175889 1.44711e-06 ; scaled +LO_ OW_ 1 0.00124372 1.02326e-06 ; scaled +LO N 1 2.399932e-03 2.450030e-06 +LO_ N 1 0.00169701 1.73243e-06 ; scaled +LO N_ 1 0.00169701 1.73243e-06 ; scaled +LO_ N_ 1 0.00119997 1.22501e-06 ; scaled +LO NT 1 2.399932e-03 2.837142e-06 +LO_ NT 1 0.00169701 2.00616e-06 ; scaled +LO NT_ 1 0.00169701 2.00616e-06 ; scaled +LO_ NT_ 1 0.00119997 1.41857e-06 ; scaled +LO NL 1 2.399932e-03 3.868601e-06 +LO_ NL 1 0.00169701 2.73551e-06 ; scaled +LO NL_ 1 0.00169701 2.73551e-06 ; scaled +LO_ NL_ 1 0.00119997 1.9343e-06 ; scaled +LO NR 1 2.399932e-03 2.321413e-06 +LO_ NR 1 0.00169701 1.64149e-06 ; scaled +LO NR_ 1 0.00169701 1.64149e-06 ; scaled +LO_ NR_ 1 0.00119997 1.16071e-06 ; scaled +LO NZ 1 2.399932e-03 2.708525e-06 +LO_ NZ 1 0.00169701 1.91522e-06 ; scaled +LO NZ_ 1 0.00169701 1.91522e-06 ; scaled +LO_ NZ_ 1 0.00119997 1.35426e-06 ; scaled +LO NE 1 2.399932e-03 2.501729e-06 +LO_ NE 1 0.00169701 1.76899e-06 ; scaled +LO NE_ 1 0.00169701 1.76899e-06 ; scaled +LO_ NE_ 1 0.00119997 1.25086e-06 ; scaled +LO C 1 2.352283e-03 2.316369e-06 +LO_ C 1 0.00166332 1.63792e-06 ; scaled +LO C_ 1 0.00166332 1.63792e-06 ; scaled +LO_ C_ 1 0.00117614 1.15818e-06 ; scaled +LO CH1 1 2.989218e-03 4.253191e-06 +LO_ CH1 1 0.0021137 3.00746e-06 ; scaled +LO CH1_ 1 0.0021137 3.00746e-06 ; scaled +LO_ CH1_ 1 0.00149461 2.1266e-06 ; scaled +LO CH2 1 4.098263e-03 6.401853e-06 +LO_ CH2 1 0.00289791 4.52679e-06 ; scaled +LO CH2_ 1 0.00289791 4.52679e-06 ; scaled +LO_ CH2_ 1 0.00204913 3.20093e-06 ; scaled +LO CH3 1 4.841677e-03 7.305955e-06 +LO_ CH3 1 0.00342358 5.16609e-06 ; scaled +LO CH3_ 1 0.00342358 5.16609e-06 ; scaled +LO_ CH3_ 1 0.00242084 3.65298e-06 ; scaled +LO CH4 1 5.581689e-03 7.391700e-06 +LO_ CH4 1 0.00394685 5.22672e-06 ; scaled +LO CH4_ 1 0.00394685 5.22672e-06 ; scaled +LO_ CH4_ 1 0.00279084 3.69585e-06 ; scaled +LO CR1 1 3.610108e-03 4.902581e-06 +LO_ CR1 1 0.00255273 3.46665e-06 ; scaled +LO CR1_ 1 0.00255273 3.46665e-06 ; scaled +LO_ CR1_ 1 0.00180505 2.45129e-06 ; scaled +LO HC 1 4.473131e-04 1.550971e-07 +LO_ HC 1 0.000316298 1.0967e-07 ; scaled +LO HC_ 1 0.000316298 1.0967e-07 ; scaled +LO_ HC_ 1 0.000223657 7.75485e-08 ; scaled +LO H 1 0.000000e+00 0.000000e+00 +LO_ H 1 0 0 ; scaled +LO H_ 1 0 0 ; scaled +LO_ H_ 1 0 0 ; scaled +LO DUM 1 0.000000e+00 0.000000e+00 +LO_ DUM 1 0 0 ; scaled +LO DUM_ 1 0 0 ; scaled +LO_ DUM_ 1 0 0 ; scaled +LO S 1 4.858208e-03 4.559603e-06 +LO_ S 1 0.00343527 3.22413e-06 ; scaled +LO S_ 1 0.00343527 3.22413e-06 ; scaled +LO_ S_ 1 0.0024291 2.2798e-06 ; scaled +LO CU1+ 1 9.942991e-04 2.837142e-07 +LO_ CU1+ 1 0.000703076 2.00616e-07 ; scaled +LO CU1+_ 1 0.000703076 2.00616e-07 ; scaled +LO_ CU1+_ 1 0.00049715 1.41857e-07 ; scaled +LO CU2+ 1 9.942991e-04 5.158554e-07 +LO_ CU2+ 1 0.000703076 3.64765e-07 ; scaled +LO CU2+_ 1 0.000703076 3.64765e-07 ; scaled +LO_ CU2+_ 1 0.00049715 2.57928e-07 ; scaled +LO FE 1 0.000000e+00 0.000000e+00 +LO_ FE 1 0 0 ; scaled +LO FE_ 1 0 0 ; scaled +LO_ FE_ 1 0 0 ; scaled +LO ZN2+ 1 9.942991e-04 1.225141e-07 +LO_ ZN2+ 1 0.000703076 8.66306e-08 ; scaled +LO ZN2+_ 1 0.000703076 8.66306e-08 ; scaled +LO_ ZN2+_ 1 0.00049715 6.1257e-08 ; scaled +LO MG2+ 1 3.928576e-04 7.361437e-08 +LO_ MG2+ 1 0.000277792 5.20532e-08 ; scaled +LO MG2+_ 1 0.000277792 5.20532e-08 ; scaled +LO_ MG2+_ 1 0.000196429 3.68072e-08 ; scaled +LO CA2+ 1 1.541285e-03 8.898538e-07 +LO_ CA2+ 1 0.00108985 6.29222e-07 ; scaled +LO CA2+_ 1 0.00108985 6.29222e-07 ; scaled +LO_ CA2+_ 1 0.000770643 4.44927e-07 ; scaled +LO P 1 5.902587e-03 5.940345e-06 +LO_ P 1 0.00417376 4.20046e-06 ; scaled +LO P_ 1 0.00417376 4.20046e-06 ; scaled +LO_ P_ 1 0.00295129 2.97017e-06 ; scaled +LO AR 1 3.848351e-03 3.956867e-06 +LO_ AR 1 0.0027212 2.79793e-06 ; scaled +LO AR_ 1 0.0027212 2.79793e-06 ; scaled +LO_ AR_ 1 0.00192418 1.97843e-06 ; scaled +LO F 1 1.668672e-03 1.099802e-06 +LO_ F 1 0.00117993 7.77677e-07 ; scaled +LO F_ 1 0.00117993 7.77677e-07 ; scaled +LO_ F_ 1 0.000834336 5.49901e-07 ; scaled +LO CL 1 4.551897e-03 4.931584e-06 +LO_ CL 1 0.00321868 3.48716e-06 ; scaled +LO CL_ 1 0.00321868 3.48716e-06 ; scaled +LO_ CL_ 1 0.00227595 2.46579e-06 ; scaled +LO BR 1 1.669645e-03 1.020362e-05 +LO_ BR 1 0.00118062 7.21505e-06 ; scaled +LO BR_ 1 0.00118062 7.21505e-06 ; scaled +LO_ BR_ 1 0.000834822 5.10181e-06 ; scaled +LO NA+ 1 4.127435e-04 1.828380e-07 +LO_ NA+ 1 0.000291854 1.29286e-07 ; scaled +LO NA+_ 1 0.000291854 1.29286e-07 ; scaled +LO_ NA+_ 1 0.000206372 9.1419e-08 ; scaled +LO CL- 1 5.712966e-03 1.303824e-05 +LO_ CL- 1 0.00403968 9.21943e-06 ; scaled +LO CL-_ 1 0.00403968 9.21943e-06 ; scaled +LO_ CL-_ 1 0.00285648 6.51912e-06 ; scaled +LOM O 1 2.312414e-03 1.085806e-06 +LOM_ O 1 0.00163512 7.67781e-07 ; scaled +LOM O_ 1 0.00163512 7.67781e-07 ; scaled +LOM_ O_ 1 0.00115621 5.42903e-07 ; scaled +LOM OM 1 2.312414e-03 1.085806e-06 +LOM_ OM 1 0.00163512 7.67781e-07 ; scaled +LOM OM_ 1 0.00163512 7.67781e-07 ; scaled +LOM_ OM_ 1 0.00115621 5.42903e-07 ; scaled +LOM OA 1 2.312414e-03 1.547188e-06 +LOM_ OA 1 0.00163512 1.09403e-06 ; scaled +LOM OA_ 1 0.00163512 1.09403e-06 ; scaled +LOM_ OA_ 1 0.00115621 7.73594e-07 ; scaled +LOM OW 1 2.487449e-03 2.046525e-06 +LOM_ OW 1 0.00175889 1.44711e-06 ; scaled +LOM OW_ 1 0.00175889 1.44711e-06 ; scaled +LOM_ OW_ 1 0.00124372 1.02326e-06 ; scaled +LOM N 1 2.399932e-03 2.450030e-06 +LOM_ N 1 0.00169701 1.73243e-06 ; scaled +LOM N_ 1 0.00169701 1.73243e-06 ; scaled +LOM_ N_ 1 0.00119997 1.22501e-06 ; scaled +LOM NT 1 2.399932e-03 2.837142e-06 +LOM_ NT 1 0.00169701 2.00616e-06 ; scaled +LOM NT_ 1 0.00169701 2.00616e-06 ; scaled +LOM_ NT_ 1 0.00119997 1.41857e-06 ; scaled +LOM NL 1 2.399932e-03 3.868601e-06 +LOM_ NL 1 0.00169701 2.73551e-06 ; scaled +LOM NL_ 1 0.00169701 2.73551e-06 ; scaled +LOM_ NL_ 1 0.00119997 1.9343e-06 ; scaled +LOM NR 1 2.399932e-03 2.321413e-06 +LOM_ NR 1 0.00169701 1.64149e-06 ; scaled +LOM NR_ 1 0.00169701 1.64149e-06 ; scaled +LOM_ NR_ 1 0.00119997 1.16071e-06 ; scaled +LOM NZ 1 2.399932e-03 2.708525e-06 +LOM_ NZ 1 0.00169701 1.91522e-06 ; scaled +LOM NZ_ 1 0.00169701 1.91522e-06 ; scaled +LOM_ NZ_ 1 0.00119997 1.35426e-06 ; scaled +LOM NE 1 2.399932e-03 2.501729e-06 +LOM_ NE 1 0.00169701 1.76899e-06 ; scaled +LOM NE_ 1 0.00169701 1.76899e-06 ; scaled +LOM_ NE_ 1 0.00119997 1.25086e-06 ; scaled +LOM C 1 2.352283e-03 2.316369e-06 +LOM_ C 1 0.00166332 1.63792e-06 ; scaled +LOM C_ 1 0.00166332 1.63792e-06 ; scaled +LOM_ C_ 1 0.00117614 1.15818e-06 ; scaled +LOM CH1 1 2.989218e-03 4.253191e-06 +LOM_ CH1 1 0.0021137 3.00746e-06 ; scaled +LOM CH1_ 1 0.0021137 3.00746e-06 ; scaled +LOM_ CH1_ 1 0.00149461 2.1266e-06 ; scaled +LOM CH2 1 4.098263e-03 6.401853e-06 +LOM_ CH2 1 0.00289791 4.52679e-06 ; scaled +LOM CH2_ 1 0.00289791 4.52679e-06 ; scaled +LOM_ CH2_ 1 0.00204913 3.20093e-06 ; scaled +LOM CH3 1 4.841677e-03 7.305955e-06 +LOM_ CH3 1 0.00342358 5.16609e-06 ; scaled +LOM CH3_ 1 0.00342358 5.16609e-06 ; scaled +LOM_ CH3_ 1 0.00242084 3.65298e-06 ; scaled +LOM CH4 1 5.581689e-03 7.391700e-06 +LOM_ CH4 1 0.00394685 5.22672e-06 ; scaled +LOM CH4_ 1 0.00394685 5.22672e-06 ; scaled +LOM_ CH4_ 1 0.00279084 3.69585e-06 ; scaled +LOM CR1 1 3.610108e-03 4.902581e-06 +LOM_ CR1 1 0.00255273 3.46665e-06 ; scaled +LOM CR1_ 1 0.00255273 3.46665e-06 ; scaled +LOM_ CR1_ 1 0.00180505 2.45129e-06 ; scaled +LOM HC 1 4.473131e-04 1.550971e-07 +LOM_ HC 1 0.000316298 1.0967e-07 ; scaled +LOM HC_ 1 0.000316298 1.0967e-07 ; scaled +LOM_ HC_ 1 0.000223657 7.75485e-08 ; scaled +LOM H 1 0.000000e+00 0.000000e+00 +LOM_ H 1 0 0 ; scaled +LOM H_ 1 0 0 ; scaled +LOM_ H_ 1 0 0 ; scaled +LOM DUM 1 0.000000e+00 0.000000e+00 +LOM_ DUM 1 0 0 ; scaled +LOM DUM_ 1 0 0 ; scaled +LOM_ DUM_ 1 0 0 ; scaled +LOM S 1 4.858208e-03 4.559603e-06 +LOM_ S 1 0.00343527 3.22413e-06 ; scaled +LOM S_ 1 0.00343527 3.22413e-06 ; scaled +LOM_ S_ 1 0.0024291 2.2798e-06 ; scaled +LOM CU1+ 1 9.942991e-04 2.837142e-07 +LOM_ CU1+ 1 0.000703076 2.00616e-07 ; scaled +LOM CU1+_ 1 0.000703076 2.00616e-07 ; scaled +LOM_ CU1+_ 1 0.00049715 1.41857e-07 ; scaled +LOM CU2+ 1 9.942991e-04 5.158554e-07 +LOM_ CU2+ 1 0.000703076 3.64765e-07 ; scaled +LOM CU2+_ 1 0.000703076 3.64765e-07 ; scaled +LOM_ CU2+_ 1 0.00049715 2.57928e-07 ; scaled +LOM FE 1 0.000000e+00 0.000000e+00 +LOM_ FE 1 0 0 ; scaled +LOM FE_ 1 0 0 ; scaled +LOM_ FE_ 1 0 0 ; scaled +LOM ZN2+ 1 9.942991e-04 1.225141e-07 +LOM_ ZN2+ 1 0.000703076 8.66306e-08 ; scaled +LOM ZN2+_ 1 0.000703076 8.66306e-08 ; scaled +LOM_ ZN2+_ 1 0.00049715 6.1257e-08 ; scaled +LOM MG2+ 1 3.928576e-04 7.361437e-08 +LOM_ MG2+ 1 0.000277792 5.20532e-08 ; scaled +LOM MG2+_ 1 0.000277792 5.20532e-08 ; scaled +LOM_ MG2+_ 1 0.000196429 3.68072e-08 ; scaled +LOM CA2+ 1 1.541285e-03 8.898538e-07 +LOM_ CA2+ 1 0.00108985 6.29222e-07 ; scaled +LOM CA2+_ 1 0.00108985 6.29222e-07 ; scaled +LOM_ CA2+_ 1 0.000770643 4.44927e-07 ; scaled +LOM P 1 5.902587e-03 5.940345e-06 +LOM_ P 1 0.00417376 4.20046e-06 ; scaled +LOM P_ 1 0.00417376 4.20046e-06 ; scaled +LOM_ P_ 1 0.00295129 2.97017e-06 ; scaled +LOM AR 1 3.848351e-03 3.956867e-06 +LOM_ AR 1 0.0027212 2.79793e-06 ; scaled +LOM AR_ 1 0.0027212 2.79793e-06 ; scaled +LOM_ AR_ 1 0.00192418 1.97843e-06 ; scaled +LOM F 1 1.668672e-03 1.099802e-06 +LOM_ F 1 0.00117993 7.77677e-07 ; scaled +LOM F_ 1 0.00117993 7.77677e-07 ; scaled +LOM_ F_ 1 0.000834336 5.49901e-07 ; scaled +LOM CL 1 4.551897e-03 4.931584e-06 +LOM_ CL 1 0.00321868 3.48716e-06 ; scaled +LOM CL_ 1 0.00321868 3.48716e-06 ; scaled +LOM_ CL_ 1 0.00227595 2.46579e-06 ; scaled +LOM BR 1 1.669645e-03 1.020362e-05 +LOM_ BR 1 0.00118062 7.21505e-06 ; scaled +LOM BR_ 1 0.00118062 7.21505e-06 ; scaled +LOM_ BR_ 1 0.000834822 5.10181e-06 ; scaled +LOM NA+ 1 4.127435e-04 1.828380e-07 +LOM_ NA+ 1 0.000291854 1.29286e-07 ; scaled +LOM NA+_ 1 0.000291854 1.29286e-07 ; scaled +LOM_ NA+_ 1 0.000206372 9.1419e-08 ; scaled +LOM CL- 1 5.712966e-03 1.303824e-05 +LOM_ CL- 1 0.00403968 9.21943e-06 ; scaled +LOM CL-_ 1 0.00403968 9.21943e-06 ; scaled +LOM_ CL-_ 1 0.00285648 6.51912e-06 ; scaled +LNL O 1 2.753966e-03 2.236176e-06 +LNL_ O 1 0.00194735 1.58122e-06 ; scaled +LNL O_ 1 0.00194735 1.58122e-06 ; scaled +LNL_ O_ 1 0.00137698 1.11809e-06 ; scaled +LNL OM 1 2.753966e-03 6.098301e-06 +LNL_ OM 1 0.00194735 4.31215e-06 ; scaled +LNL OM_ 1 0.00194735 4.31215e-06 ; scaled +LNL_ OM_ 1 0.00137698 3.04915e-06 ; scaled +LNL OA 1 2.753966e-03 2.438923e-06 +LNL_ OA 1 0.00194735 1.72458e-06 ; scaled +LNL OA_ 1 0.00194735 1.72458e-06 ; scaled +LNL_ OA_ 1 0.00137698 1.21946e-06 ; scaled +LNL OW 1 2.962425e-03 3.226057e-06 +LNL_ OW 1 0.00209475 2.28117e-06 ; scaled +LNL OW_ 1 0.00209475 2.28117e-06 ; scaled +LNL_ OW_ 1 0.00148121 1.61303e-06 ; scaled +LNL N 1 2.858195e-03 2.586014e-06 +LNL_ N 1 0.00202105 1.82859e-06 ; scaled +LNL N_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ N_ 1 0.0014291 1.29301e-06 ; scaled +LNL NT 1 2.858195e-03 2.586014e-06 +LNL_ NT 1 0.00202105 1.82859e-06 ; scaled +LNL NT_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NT_ 1 0.0014291 1.29301e-06 ; scaled +LNL NL 1 2.858195e-03 2.586014e-06 +LNL_ NL 1 0.00202105 1.82859e-06 ; scaled +LNL NL_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NL_ 1 0.0014291 1.29301e-06 ; scaled +LNL NR 1 2.858195e-03 3.659378e-06 +LNL_ NR 1 0.00202105 2.58757e-06 ; scaled +LNL NR_ 1 0.00202105 2.58757e-06 ; scaled +LNL_ NR_ 1 0.0014291 1.82969e-06 ; scaled +LNL NZ 1 2.858195e-03 2.586014e-06 +LNL_ NZ 1 0.00202105 1.82859e-06 ; scaled +LNL NZ_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NZ_ 1 0.0014291 1.29301e-06 ; scaled +LNL NE 1 2.858195e-03 2.586014e-06 +LNL_ NE 1 0.00202105 1.82859e-06 ; scaled +LNL NE_ 1 0.00202105 1.82859e-06 ; scaled +LNL_ NE_ 1 0.0014291 1.29301e-06 ; scaled +LNL C 1 2.801448e-03 3.651428e-06 +LNL_ C 1 0.00198092 2.58195e-06 ; scaled +LNL C_ 1 0.00198092 2.58195e-06 ; scaled +LNL_ C_ 1 0.00140072 1.82571e-06 ; scaled +LNL CH1 1 3.560005e-03 6.704553e-06 +LNL_ CH1 1 0.0025173 4.74083e-06 ; scaled +LNL CH1_ 1 0.0025173 4.74083e-06 ; scaled +LNL_ CH1_ 1 0.00178 3.35228e-06 ; scaled +LNL CH2 1 4.880820e-03 1.009161e-05 +LNL_ CH2 1 0.00345126 7.13585e-06 ; scaled +LNL CH2_ 1 0.00345126 7.13585e-06 ; scaled +LNL_ CH2_ 1 0.00244041 5.04581e-06 ; scaled +LNL CH3 1 5.766189e-03 1.151680e-05 +LNL_ CH3 1 0.00407731 8.14361e-06 ; scaled +LNL CH3_ 1 0.00407731 8.14361e-06 ; scaled +LNL_ CH3_ 1 0.00288309 5.7584e-06 ; scaled +LNL CH4 1 6.647504e-03 1.165197e-05 +LNL_ CH4 1 0.0047005 8.23919e-06 ; scaled +LNL CH4_ 1 0.0047005 8.23919e-06 ; scaled +LNL_ CH4_ 1 0.00332375 5.82598e-06 ; scaled +LNL CR1 1 4.299453e-03 7.728225e-06 +LNL_ CR1 1 0.00304017 5.46468e-06 ; scaled +LNL CR1_ 1 0.00304017 5.46468e-06 ; scaled +LNL_ CR1_ 1 0.00214973 3.86411e-06 ; scaled +LNL HC 1 5.327269e-04 2.444886e-07 +LNL_ HC 1 0.000376695 1.7288e-07 ; scaled +LNL HC_ 1 0.000376695 1.7288e-07 ; scaled +LNL_ HC_ 1 0.000266363 1.22244e-07 ; scaled +LNL H 1 0.000000e+00 0.000000e+00 +LNL_ H 1 0 0 ; scaled +LNL H_ 1 0 0 ; scaled +LNL_ H_ 1 0 0 ; scaled +LNL DUM 1 0.000000e+00 0.000000e+00 +LNL_ DUM 1 0 0 ; scaled +LNL DUM_ 1 0 0 ; scaled +LNL_ DUM_ 1 0 0 ; scaled +LNL S 1 5.785877e-03 7.187567e-06 +LNL_ S 1 0.00409123 5.08238e-06 ; scaled +LNL S_ 1 0.00409123 5.08238e-06 ; scaled +LNL_ S_ 1 0.00289294 3.59378e-06 ; scaled +LNL CU1+ 1 1.184159e-03 1.423003e-07 +LNL_ CU1+ 1 0.000837327 1.00622e-07 ; scaled +LNL CU1+_ 1 0.000837327 1.00622e-07 ; scaled +LNL_ CU1+_ 1 0.000592079 7.11502e-08 ; scaled +LNL CU2+ 1 1.184159e-03 1.423003e-07 +LNL_ CU2+ 1 0.000837327 1.00622e-07 ; scaled +LNL CU2+_ 1 0.000837327 1.00622e-07 ; scaled +LNL_ CU2+_ 1 0.000592079 7.11502e-08 ; scaled +LNL FE 1 0.000000e+00 0.000000e+00 +LNL_ FE 1 0 0 ; scaled +LNL FE_ 1 0 0 ; scaled +LNL_ FE_ 1 0 0 ; scaled +LNL ZN2+ 1 1.184159e-03 1.931261e-07 +LNL_ ZN2+ 1 0.000837327 1.36561e-07 ; scaled +LNL ZN2+_ 1 0.000837327 1.36561e-07 ; scaled +LNL_ ZN2+_ 1 0.000592079 9.6563e-08 ; scaled +LNL MG2+ 1 4.678731e-04 1.160426e-07 +LNL_ MG2+ 1 0.000330836 8.20545e-08 ; scaled +LNL MG2+_ 1 0.000330836 8.20545e-08 ; scaled +LNL_ MG2+_ 1 0.000233937 5.80213e-08 ; scaled +LNL CA2+ 1 1.835592e-03 1.402729e-06 +LNL_ CA2+ 1 0.00129796 9.91879e-07 ; scaled +LNL CA2+_ 1 0.00129796 9.91879e-07 ; scaled +LNL_ CA2+_ 1 0.000917796 7.01365e-07 ; scaled +LNL P 1 7.029678e-03 9.364112e-06 +LNL_ P 1 0.00497073 6.62143e-06 ; scaled +LNL P_ 1 0.00497073 6.62143e-06 ; scaled +LNL_ P_ 1 0.00351484 4.68206e-06 ; scaled +LNL AR 1 4.583188e-03 6.237441e-06 +LNL_ AR 1 0.0032408 4.41054e-06 ; scaled +LNL AR_ 1 0.0032408 4.41054e-06 ; scaled +LNL_ AR_ 1 0.00229159 3.11872e-06 ; scaled +LNL F 1 1.987303e-03 2.438923e-06 +LNL_ F 1 0.00140524 1.72458e-06 ; scaled +LNL F_ 1 0.00140524 1.72458e-06 ; scaled +LNL_ F_ 1 0.000993652 1.21946e-06 ; scaled +LNL CL 1 5.421075e-03 7.773943e-06 +LNL_ CL 1 0.00383328 5.49701e-06 ; scaled +LNL CL_ 1 0.00383328 5.49701e-06 ; scaled +LNL_ CL_ 1 0.00271054 3.88697e-06 ; scaled +LNL BR 1 1.988461e-03 1.608457e-05 +LNL_ BR 1 0.00140605 1.13735e-05 ; scaled +LNL BR_ 1 0.00140605 1.13735e-05 ; scaled +LNL_ BR_ 1 0.00099423 8.04228e-06 ; scaled +LNL NA+ 1 4.915563e-04 2.882183e-07 +LNL_ NA+ 1 0.000347583 2.03801e-07 ; scaled +LNL NA+_ 1 0.000347583 2.03801e-07 ; scaled +LNL_ NA+_ 1 0.000245778 1.44109e-07 ; scaled +LNL CL- 1 6.803848e-03 2.055294e-05 +LNL_ CL- 1 0.00481105 1.45331e-05 ; scaled +LNL CL-_ 1 0.00481105 1.45331e-05 ; scaled +LNL_ CL-_ 1 0.00340192 1.02765e-05 ; scaled +LC O 1 3.325121e-03 3.174412e-06 +LC_ O 1 0.00235122 2.24465e-06 ; scaled +LC O_ 1 0.00235122 2.24465e-06 ; scaled +LC_ O_ 1 0.00166256 1.58721e-06 ; scaled +LC OM 1 3.325121e-03 3.174412e-06 +LC_ OM 1 0.00235122 2.24465e-06 ; scaled +LC OM_ 1 0.00235122 2.24465e-06 ; scaled +LC_ OM_ 1 0.00166256 1.58721e-06 ; scaled +LC OA 1 3.325121e-03 4.147269e-06 +LC_ OA 1 0.00235122 2.93256e-06 ; scaled +LC OA_ 1 0.00235122 2.93256e-06 ; scaled +LC_ OA_ 1 0.00166256 2.07363e-06 ; scaled +LC OW 1 3.576812e-03 5.691897e-06 +LC_ OW 1 0.00252919 4.02478e-06 ; scaled +LC OW_ 1 0.00252919 4.02478e-06 ; scaled +LC_ OW_ 1 0.00178841 2.84595e-06 ; scaled +LC N 1 3.450966e-03 4.796087e-06 +LC_ N 1 0.0024402 3.39135e-06 ; scaled +LC N_ 1 0.0024402 3.39135e-06 ; scaled +LC_ N_ 1 0.00172548 2.39804e-06 ; scaled +LC NT 1 3.450966e-03 4.796087e-06 +LC_ NT 1 0.0024402 3.39135e-06 ; scaled +LC NT_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NT_ 1 0.00172548 2.39804e-06 ; scaled +LC NL 1 3.450966e-03 4.796087e-06 +LC_ NL 1 0.0024402 3.39135e-06 ; scaled +LC NL_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NL_ 1 0.00172548 2.39804e-06 ; scaled +LC NR 1 3.450966e-03 4.796087e-06 +LC_ NR 1 0.0024402 3.39135e-06 ; scaled +LC NR_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NR_ 1 0.00172548 2.39804e-06 ; scaled +LC NZ 1 3.450966e-03 4.796087e-06 +LC_ NZ 1 0.0024402 3.39135e-06 ; scaled +LC NZ_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NZ_ 1 0.00172548 2.39804e-06 ; scaled +LC NE 1 3.450966e-03 4.796087e-06 +LC_ NE 1 0.0024402 3.39135e-06 ; scaled +LC NE_ 1 0.0024402 3.39135e-06 ; scaled +LC_ NE_ 1 0.00172548 2.39804e-06 ; scaled +LC C 1 3.382450e-03 6.772030e-06 +LC_ C 1 0.00239175 4.78855e-06 ; scaled +LC C_ 1 0.00239175 4.78855e-06 ; scaled +LC_ C_ 1 0.00169122 3.38602e-06 ; scaled +LC CH1 1 4.298327e-03 1.243444e-05 +LC_ CH1 1 0.00303938 8.79248e-06 ; scaled +LC CH1_ 1 0.00303938 8.79248e-06 ; scaled +LC_ CH1_ 1 0.00214916 6.21722e-06 ; scaled +LC CH2 1 5.893070e-03 1.871617e-05 +LC_ CH2 1 0.00416703 1.32343e-05 ; scaled +LC CH2_ 1 0.00416703 1.32343e-05 ; scaled +LC_ CH2_ 1 0.00294654 9.35809e-06 ; scaled +LC CH3 1 6.962059e-03 2.135936e-05 +LC_ CH3 1 0.00492292 1.51033e-05 ; scaled +LC CH3_ 1 0.00492292 1.51033e-05 ; scaled +LC_ CH3_ 1 0.00348103 1.06797e-05 ; scaled +LC CH4 1 8.026154e-03 2.161004e-05 +LC_ CH4 1 0.00567535 1.52806e-05 ; scaled +LC CH4_ 1 0.00567535 1.52806e-05 ; scaled +LC_ CH4_ 1 0.00401308 1.0805e-05 ; scaled +LC CR1 1 5.191131e-03 1.433296e-05 +LC_ CR1 1 0.00367068 1.01349e-05 ; scaled +LC CR1_ 1 0.00367068 1.01349e-05 ; scaled +LC_ CR1_ 1 0.00259557 7.16648e-06 ; scaled +LC HC 1 6.432110e-04 4.534348e-07 +LC_ HC 1 0.000454819 3.20627e-07 ; scaled +LC HC_ 1 0.000454819 3.20627e-07 ; scaled +LC_ HC_ 1 0.000321605 2.26717e-07 ; scaled +LC H 1 0.000000e+00 0.000000e+00 +LC_ H 1 0 0 ; scaled +LC H_ 1 0 0 ; scaled +LC_ H_ 1 0 0 ; scaled +LC DUM 1 0.000000e+00 0.000000e+00 +LC_ DUM 1 0 0 ; scaled +LC DUM_ 1 0 0 ; scaled +LC_ DUM_ 1 0 0 ; scaled +LC S 1 6.985830e-03 1.333025e-05 +LC_ S 1 0.00493973 9.42591e-06 ; scaled +LC S_ 1 0.00493973 9.42591e-06 ; scaled +LC_ S_ 1 0.00349292 6.66512e-06 ; scaled +LC CU1+ 1 1.429746e-03 2.639138e-07 +LC_ CU1+ 1 0.00101098 1.86615e-07 ; scaled +LC CU1+_ 1 0.00101098 1.86615e-07 ; scaled +LC_ CU1+_ 1 0.000714873 1.31957e-07 ; scaled +LC CU2+ 1 1.429746e-03 2.639138e-07 +LC_ CU2+ 1 0.00101098 1.86615e-07 ; scaled +LC CU2+_ 1 0.00101098 1.86615e-07 ; scaled +LC_ CU2+_ 1 0.000714873 1.31957e-07 ; scaled +LC FE 1 0.000000e+00 0.000000e+00 +LC_ FE 1 0 0 ; scaled +LC FE_ 1 0 0 ; scaled +LC_ FE_ 1 0 0 ; scaled +LC ZN2+ 1 1.429746e-03 3.581766e-07 +LC_ ZN2+ 1 0.00101098 2.53269e-07 ; scaled +LC ZN2+_ 1 0.00101098 2.53269e-07 ; scaled +LC_ ZN2+_ 1 0.000714873 1.79088e-07 ; scaled +LC MG2+ 1 5.649070e-04 2.152156e-07 +LC_ MG2+ 1 0.00039945 1.5218e-07 ; scaled +LC MG2+_ 1 0.00039945 1.5218e-07 ; scaled +LC_ MG2+_ 1 0.000282454 1.07608e-07 ; scaled +LC CA2+ 1 2.216281e-03 2.601536e-06 +LC_ CA2+ 1 0.00156715 1.83956e-06 ; scaled +LC CA2+_ 1 0.00156715 1.83956e-06 ; scaled +LC_ CA2+_ 1 0.00110814 1.30077e-06 ; scaled +LC P 1 8.487588e-03 1.736692e-05 +LC_ P 1 0.00600163 1.22803e-05 ; scaled +LC P_ 1 0.00600163 1.22803e-05 ; scaled +LC_ P_ 1 0.00424379 8.68346e-06 ; scaled +LC AR 1 5.533711e-03 1.156812e-05 +LC_ AR 1 0.00391292 8.1799e-06 ; scaled +LC AR_ 1 0.00391292 8.1799e-06 ; scaled +LC_ AR_ 1 0.00276686 5.78406e-06 ; scaled +LC F 1 2.399456e-03 3.215332e-06 +LC_ F 1 0.00169667 2.27358e-06 ; scaled +LC F_ 1 0.00169667 2.27358e-06 ; scaled +LC_ F_ 1 0.00119973 1.60767e-06 ; scaled +LC CL 1 6.545370e-03 1.441775e-05 +LC_ CL 1 0.00462828 1.01949e-05 ; scaled +LC CL_ 1 0.00462828 1.01949e-05 ; scaled +LC_ CL_ 1 0.00327269 7.20887e-06 ; scaled +LC BR 1 2.400855e-03 2.983085e-05 +LC_ BR 1 0.00169766 2.10936e-05 ; scaled +LC BR_ 1 0.00169766 2.10936e-05 ; scaled +LC_ BR_ 1 0.00120043 1.49154e-05 ; scaled +LC NA+ 1 5.935018e-04 5.345370e-07 +LC_ NA+ 1 0.000419669 3.77975e-07 ; scaled +LC NA+_ 1 0.000419669 3.77975e-07 ; scaled +LC_ NA+_ 1 0.000296751 2.67268e-07 ; scaled +LC CL- 1 8.214922e-03 3.811801e-05 +LC_ CL- 1 0.00580883 2.69535e-05 ; scaled +LC CL-_ 1 0.00580883 2.69535e-05 ; scaled +LC_ CL-_ 1 0.00410746 1.9059e-05 ; scaled +LH1 O 1 3.019592e-03 3.000288e-06 +LH1_ O 1 0.00213517 2.12152e-06 ; scaled +LH1 O_ 1 0.00213517 2.12152e-06 ; scaled +LH1_ O_ 1 0.0015098 1.50014e-06 ; scaled +LH1 OM 1 3.019592e-03 3.000288e-06 +LH1_ OM 1 0.00213517 2.12152e-06 ; scaled +LH1 OM_ 1 0.00213517 2.12152e-06 ; scaled +LH1_ OM_ 1 0.0015098 1.50014e-06 ; scaled +LH1 OA 1 3.019592e-03 3.919781e-06 +LH1_ OA 1 0.00213517 2.7717e-06 ; scaled +LH1 OA_ 1 0.00213517 2.7717e-06 ; scaled +LH1_ OA_ 1 0.0015098 1.95989e-06 ; scaled +LH1 OW 1 3.248157e-03 5.379683e-06 +LH1_ OW 1 0.00229679 3.80401e-06 ; scaled +LH1 OW_ 1 0.00229679 3.80401e-06 ; scaled +LH1_ OW_ 1 0.00162408 2.68984e-06 ; scaled +LH1 N 1 3.133874e-03 4.533010e-06 +LH1_ N 1 0.00221598 3.20532e-06 ; scaled +LH1 N_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ N_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NT 1 3.133874e-03 4.533010e-06 +LH1_ NT 1 0.00221598 3.20532e-06 ; scaled +LH1 NT_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NT_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NL 1 3.133874e-03 4.533010e-06 +LH1_ NL 1 0.00221598 3.20532e-06 ; scaled +LH1 NL_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NL_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NR 1 3.133874e-03 4.533010e-06 +LH1_ NR 1 0.00221598 3.20532e-06 ; scaled +LH1 NR_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NR_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NZ 1 3.133874e-03 4.533010e-06 +LH1_ NZ 1 0.00221598 3.20532e-06 ; scaled +LH1 NZ_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NZ_ 1 0.00156694 2.26651e-06 ; scaled +LH1 NE 1 3.133874e-03 4.533010e-06 +LH1_ NE 1 0.00221598 3.20532e-06 ; scaled +LH1 NE_ 1 0.00221598 3.20532e-06 ; scaled +LH1_ NE_ 1 0.00156694 2.26651e-06 ; scaled +LH1 C 1 3.071654e-03 6.400568e-06 +LH1_ C 1 0.00217199 4.52589e-06 ; scaled +LH1 C_ 1 0.00217199 4.52589e-06 ; scaled +LH1_ C_ 1 0.00153583 3.20028e-06 ; scaled +LH1 CH1 1 3.903375e-03 1.175238e-05 +LH1_ CH1 1 0.0027601 8.31019e-06 ; scaled +LH1 CH1_ 1 0.0027601 8.31019e-06 ; scaled +LH1_ CH1_ 1 0.00195169 5.87619e-06 ; scaled +LH1 CH2 1 5.351585e-03 1.768954e-05 +LH1_ CH2 1 0.00378414 1.25084e-05 ; scaled +LH1 CH2_ 1 0.00378414 1.25084e-05 ; scaled +LH1_ CH2_ 1 0.00267579 8.84477e-06 ; scaled +LH1 CH3 1 6.322350e-03 2.018775e-05 +LH1_ CH3 1 0.00447058 1.42749e-05 ; scaled +LH1 CH3_ 1 0.00447058 1.42749e-05 ; scaled +LH1_ CH3_ 1 0.00316118 1.00939e-05 ; scaled +LH1 CH4 1 7.288670e-03 2.042468e-05 +LH1_ CH4 1 0.00515387 1.44424e-05 ; scaled +LH1 CH4_ 1 0.00515387 1.44424e-05 ; scaled +LH1_ CH4_ 1 0.00364433 1.02123e-05 ; scaled +LH1 CR1 1 4.714144e-03 1.354677e-05 +LH1_ CR1 1 0.0033334 9.57901e-06 ; scaled +LH1 CR1_ 1 0.0033334 9.57901e-06 ; scaled +LH1_ CR1_ 1 0.00235707 6.77339e-06 ; scaled +LH1 HC 1 5.841095e-04 4.285628e-07 +LH1_ HC 1 0.000413028 3.0304e-07 ; scaled +LH1 HC_ 1 0.000413028 3.0304e-07 ; scaled +LH1_ HC_ 1 0.000292055 2.14281e-07 ; scaled +LH1 H 1 0.000000e+00 0.000000e+00 +LH1_ H 1 0 0 ; scaled +LH1 H_ 1 0 0 ; scaled +LH1_ H_ 1 0 0 ; scaled +LH1 DUM 1 0.000000e+00 0.000000e+00 +LH1_ DUM 1 0 0 ; scaled +LH1 DUM_ 1 0 0 ; scaled +LH1_ DUM_ 1 0 0 ; scaled +LH1 S 1 6.343937e-03 1.259905e-05 +LH1_ S 1 0.00448584 8.90887e-06 ; scaled +LH1 S_ 1 0.00448584 8.90887e-06 ; scaled +LH1_ S_ 1 0.00317197 6.29952e-06 ; scaled +LH1 CU1+ 1 1.298374e-03 2.494375e-07 +LH1_ CU1+ 1 0.000918089 1.76379e-07 ; scaled +LH1 CU1+_ 1 0.000918089 1.76379e-07 ; scaled +LH1_ CU1+_ 1 0.000649187 1.24719e-07 ; scaled +LH1 CU2+ 1 1.298374e-03 2.494375e-07 +LH1_ CU2+ 1 0.000918089 1.76379e-07 ; scaled +LH1 CU2+_ 1 0.000918089 1.76379e-07 ; scaled +LH1_ CU2+_ 1 0.000649187 1.24719e-07 ; scaled +LH1 FE 1 0.000000e+00 0.000000e+00 +LH1_ FE 1 0 0 ; scaled +LH1 FE_ 1 0 0 ; scaled +LH1_ FE_ 1 0 0 ; scaled +LH1 ZN2+ 1 1.298374e-03 3.385298e-07 +LH1_ ZN2+ 1 0.000918089 2.39377e-07 ; scaled +LH1 ZN2+_ 1 0.000918089 2.39377e-07 ; scaled +LH1_ ZN2+_ 1 0.000649187 1.69265e-07 ; scaled +LH1 MG2+ 1 5.130005e-04 2.034105e-07 +LH1_ MG2+ 1 0.000362746 1.43833e-07 ; scaled +LH1 MG2+_ 1 0.000362746 1.43833e-07 ; scaled +LH1_ MG2+_ 1 0.0002565 1.01705e-07 ; scaled +LH1 CA2+ 1 2.012638e-03 2.458836e-06 +LH1_ CA2+ 1 0.00142315 1.73866e-06 ; scaled +LH1 CA2+_ 1 0.00142315 1.73866e-06 ; scaled +LH1_ CA2+_ 1 0.00100632 1.22942e-06 ; scaled +LH1 P 1 7.707705e-03 1.641430e-05 +LH1_ P 1 0.00545017 1.16067e-05 ; scaled +LH1 P_ 1 0.00545017 1.16067e-05 ; scaled +LH1_ P_ 1 0.00385385 8.20715e-06 ; scaled +LH1 AR 1 5.025246e-03 1.093358e-05 +LH1_ AR 1 0.00355339 7.73121e-06 ; scaled +LH1 AR_ 1 0.00355339 7.73121e-06 ; scaled +LH1_ AR_ 1 0.00251262 5.46679e-06 ; scaled +LH1 F 1 2.178982e-03 3.038963e-06 +LH1_ F 1 0.00154077 2.14887e-06 ; scaled +LH1 F_ 1 0.00154077 2.14887e-06 ; scaled +LH1_ F_ 1 0.00108949 1.51948e-06 ; scaled +LH1 CL 1 5.943949e-03 1.362690e-05 +LH1_ CL 1 0.00420301 9.63567e-06 ; scaled +LH1 CL_ 1 0.00420301 9.63567e-06 ; scaled +LH1_ CL_ 1 0.00297197 6.81345e-06 ; scaled +LH1 BR 1 2.180252e-03 2.819455e-05 +LH1_ BR 1 0.00154167 1.99366e-05 ; scaled +LH1 BR_ 1 0.00154167 1.99366e-05 ; scaled +LH1_ BR_ 1 0.00109013 1.40973e-05 ; scaled +LH1 NA+ 1 5.389680e-04 5.052163e-07 +LH1_ NA+ 1 0.000381108 3.57242e-07 ; scaled +LH1 NA+_ 1 0.000381108 3.57242e-07 ; scaled +LH1_ NA+_ 1 0.000269484 2.52608e-07 ; scaled +LH1 CL- 1 7.460094e-03 3.602715e-05 +LH1_ CL- 1 0.00527508 2.5475e-05 ; scaled +LH1 CL-_ 1 0.00527508 2.5475e-05 ; scaled +LH1_ CL-_ 1 0.00373005 1.80136e-05 ; scaled +LH2 O 1 3.979723e-03 4.290836e-06 +LH2_ O 1 0.00281409 3.03408e-06 ; scaled +LH2 O_ 1 0.00281409 3.03408e-06 ; scaled +LH2_ O_ 1 0.00198986 2.14542e-06 ; scaled +LH2 OM 1 3.979723e-03 4.290836e-06 +LH2_ OM 1 0.00281409 3.03408e-06 ; scaled +LH2 OM_ 1 0.00281409 3.03408e-06 ; scaled +LH2_ OM_ 1 0.00198986 2.14542e-06 ; scaled +LH2 OA 1 3.979723e-03 5.605842e-06 +LH2_ OA 1 0.00281409 3.96393e-06 ; scaled +LH2 OA_ 1 0.00281409 3.96393e-06 ; scaled +LH2_ OA_ 1 0.00198986 2.80292e-06 ; scaled +LH2 OW 1 4.280964e-03 7.693708e-06 +LH2_ OW 1 0.0030271 5.44027e-06 ; scaled +LH2 OW_ 1 0.0030271 5.44027e-06 ; scaled +LH2_ OW_ 1 0.00214048 3.84685e-06 ; scaled +LH2 N 1 4.130344e-03 6.482845e-06 +LH2_ N 1 0.00292059 4.58406e-06 ; scaled +LH2 N_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ N_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NT 1 4.130344e-03 6.482845e-06 +LH2_ NT 1 0.00292059 4.58406e-06 ; scaled +LH2 NT_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NT_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NL 1 4.130344e-03 6.482845e-06 +LH2_ NL 1 0.00292059 4.58406e-06 ; scaled +LH2 NL_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NL_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NR 1 4.130344e-03 6.482845e-06 +LH2_ NR 1 0.00292059 4.58406e-06 ; scaled +LH2 NR_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NR_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NZ 1 4.130344e-03 6.482845e-06 +LH2_ NZ 1 0.00292059 4.58406e-06 ; scaled +LH2 NZ_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NZ_ 1 0.00206517 3.24142e-06 ; scaled +LH2 NE 1 4.130344e-03 6.482845e-06 +LH2_ NE 1 0.00292059 4.58406e-06 ; scaled +LH2 NE_ 1 0.00292059 4.58406e-06 ; scaled +LH2_ NE_ 1 0.00206517 3.24142e-06 ; scaled +LH2 C 1 4.048340e-03 9.153718e-06 +LH2_ C 1 0.00286261 6.47266e-06 ; scaled +LH2 C_ 1 0.00286261 6.47266e-06 ; scaled +LH2_ C_ 1 0.00202417 4.57686e-06 ; scaled +LH2 CH1 1 5.144521e-03 1.680756e-05 +LH2_ CH1 1 0.00363773 1.18847e-05 ; scaled +LH2 CH1_ 1 0.00363773 1.18847e-05 ; scaled +LH2_ CH1_ 1 0.00257226 8.40378e-06 ; scaled +LH2 CH2 1 7.053215e-03 2.529854e-05 +LH2_ CH2 1 0.00498738 1.78888e-05 ; scaled +LH2 CH2_ 1 0.00498738 1.78888e-05 ; scaled +LH2_ CH2_ 1 0.00352661 1.26493e-05 ; scaled +LH2 CH3 1 8.332650e-03 2.887133e-05 +LH2_ CH3 1 0.00589207 2.04151e-05 ; scaled +LH2 CH3_ 1 0.00589207 2.04151e-05 ; scaled +LH2_ CH3_ 1 0.00416633 1.44357e-05 ; scaled +LH2 CH4 1 9.606229e-03 2.921018e-05 +LH2_ CH4 1 0.00679263 2.06547e-05 ; scaled +LH2 CH4_ 1 0.00679263 2.06547e-05 ; scaled +LH2_ CH4_ 1 0.00480311 1.46051e-05 ; scaled +LH2 CR1 1 6.213088e-03 1.937379e-05 +LH2_ CR1 1 0.00439332 1.36993e-05 ; scaled +LH2 CR1_ 1 0.00439332 1.36993e-05 ; scaled +LH2_ CR1_ 1 0.00310654 9.6869e-06 ; scaled +LH2 HC 1 7.698372e-04 6.129055e-07 +LH2_ HC 1 0.000544357 4.3339e-07 ; scaled +LH2 HC_ 1 0.000544357 4.3339e-07 ; scaled +LH2_ HC_ 1 0.000384919 3.06453e-07 ; scaled +LH2 H 1 0.000000e+00 0.000000e+00 +LH2_ H 1 0 0 ; scaled +LH2 H_ 1 0 0 ; scaled +LH2_ H_ 1 0 0 ; scaled +LH2 DUM 1 0.000000e+00 0.000000e+00 +LH2_ DUM 1 0 0 ; scaled +LH2 DUM_ 1 0 0 ; scaled +LH2_ DUM_ 1 0 0 ; scaled +LH2 S 1 8.361101e-03 1.801842e-05 +LH2_ S 1 0.00591219 1.27409e-05 ; scaled +LH2 S_ 1 0.00591219 1.27409e-05 ; scaled +LH2_ S_ 1 0.00418055 9.00921e-06 ; scaled +LH2 CU1+ 1 1.711214e-03 3.567309e-07 +LH2_ CU1+ 1 0.00121001 2.52247e-07 ; scaled +LH2 CU1+_ 1 0.00121001 2.52247e-07 ; scaled +LH2_ CU1+_ 1 0.000855607 1.78365e-07 ; scaled +LH2 CU2+ 1 1.711214e-03 3.567309e-07 +LH2_ CU2+ 1 0.00121001 2.52247e-07 ; scaled +LH2 CU2+_ 1 0.00121001 2.52247e-07 ; scaled +LH2_ CU2+_ 1 0.000855607 1.78365e-07 ; scaled +LH2 FE 1 0.000000e+00 0.000000e+00 +LH2_ FE 1 0 0 ; scaled +LH2 FE_ 1 0 0 ; scaled +LH2_ FE_ 1 0 0 ; scaled +LH2 ZN2+ 1 1.711214e-03 4.841455e-07 +LH2_ ZN2+ 1 0.00121001 3.42343e-07 ; scaled +LH2 ZN2+_ 1 0.00121001 3.42343e-07 ; scaled +LH2_ ZN2+_ 1 0.000855607 2.42073e-07 ; scaled +LH2 MG2+ 1 6.761179e-04 2.909059e-07 +LH2_ MG2+ 1 0.000478088 2.05702e-07 ; scaled +LH2 MG2+_ 1 0.000478088 2.05702e-07 ; scaled +LH2_ MG2+_ 1 0.000338059 1.45453e-07 ; scaled +LH2 CA2+ 1 2.652591e-03 3.516483e-06 +LH2_ CA2+ 1 0.00187567 2.48653e-06 ; scaled +LH2 CA2+_ 1 0.00187567 2.48653e-06 ; scaled +LH2_ CA2+_ 1 0.0013263 1.75824e-06 ; scaled +LH2 P 1 1.015850e-02 2.347478e-05 +LH2_ P 1 0.00718314 1.65992e-05 ; scaled +LH2 P_ 1 0.00718314 1.65992e-05 ; scaled +LH2_ P_ 1 0.00507925 1.17374e-05 ; scaled +LH2 AR 1 6.623110e-03 1.563656e-05 +LH2_ AR 1 0.00468325 1.10567e-05 ; scaled +LH2 AR_ 1 0.00468325 1.10567e-05 ; scaled +LH2_ AR_ 1 0.00331155 7.81828e-06 ; scaled +LH2 F 1 2.871827e-03 4.346147e-06 +LH2_ F 1 0.00203069 3.07319e-06 ; scaled +LH2 F_ 1 0.00203069 3.07319e-06 ; scaled +LH2_ F_ 1 0.00143591 2.17307e-06 ; scaled +LH2 CL 1 7.833931e-03 1.948840e-05 +LH2_ CL 1 0.00553943 1.37804e-05 ; scaled +LH2 CL_ 1 0.00553943 1.37804e-05 ; scaled +LH2_ CL_ 1 0.00391697 9.7442e-06 ; scaled +LH2 BR 1 2.873501e-03 4.032220e-05 +LH2_ BR 1 0.00203187 2.85121e-05 ; scaled +LH2 BR_ 1 0.00203187 2.85121e-05 ; scaled +LH2_ BR_ 1 0.00143675 2.01611e-05 ; scaled +LH2 NA+ 1 7.103421e-04 7.225308e-07 +LH2_ NA+ 1 0.000502288 5.10906e-07 ; scaled +LH2 NA+_ 1 0.000502288 5.10906e-07 ; scaled +LH2_ NA+_ 1 0.000355171 3.61265e-07 ; scaled +LH2 CL- 1 9.832160e-03 5.152392e-05 +LH2_ CL- 1 0.00695239 3.64329e-05 ; scaled +LH2 CL-_ 1 0.00695239 3.64329e-05 ; scaled +LH2_ CL-_ 1 0.00491608 2.5762e-05 ; scaled +LP O 1 4.551867e-03 5.632869e-06 +LP_ O 1 0.00321866 3.98304e-06 ; scaled +LP O_ 1 0.00321866 3.98304e-06 ; scaled +LP_ O_ 1 0.00227593 2.81643e-06 ; scaled +LP OM 1 4.551867e-03 1.536146e-05 +LP_ OM 1 0.00321866 1.08622e-05 ; scaled +LP OM_ 1 0.00321866 1.08622e-05 ; scaled +LP_ OM_ 1 0.00227593 7.68073e-06 ; scaled +LP OA 1 4.551867e-03 6.143583e-06 +LP_ OA 1 0.00321866 4.34417e-06 ; scaled +LP OA_ 1 0.00321866 4.34417e-06 ; scaled +LP_ OA_ 1 0.00227593 3.07179e-06 ; scaled +LP OW 1 4.896415e-03 8.126353e-06 +LP_ OW 1 0.00346229 5.7462e-06 ; scaled +LP OW_ 1 0.00346229 5.7462e-06 ; scaled +LP_ OW_ 1 0.00244821 4.06318e-06 ; scaled +LP N 1 4.724141e-03 6.514101e-06 +LP_ N 1 0.00334047 4.60616e-06 ; scaled +LP N_ 1 0.00334047 4.60616e-06 ; scaled +LP_ N_ 1 0.00236207 3.25705e-06 ; scaled +LP NT 1 4.724141e-03 6.514101e-06 +LP_ NT 1 0.00334047 4.60616e-06 ; scaled +LP NT_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NT_ 1 0.00236207 3.25705e-06 ; scaled +LP NL 1 4.724141e-03 6.514101e-06 +LP_ NL 1 0.00334047 4.60616e-06 ; scaled +LP NL_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NL_ 1 0.00236207 3.25705e-06 ; scaled +LP NR 1 4.724141e-03 9.217878e-06 +LP_ NR 1 0.00334047 6.51802e-06 ; scaled +LP NR_ 1 0.00334047 6.51802e-06 ; scaled +LP_ NR_ 1 0.00236207 4.60894e-06 ; scaled +LP NZ 1 4.724141e-03 6.514101e-06 +LP_ NZ 1 0.00334047 4.60616e-06 ; scaled +LP NZ_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NZ_ 1 0.00236207 3.25705e-06 ; scaled +LP NE 1 4.724141e-03 6.514101e-06 +LP_ NE 1 0.00334047 4.60616e-06 ; scaled +LP NE_ 1 0.00334047 4.60616e-06 ; scaled +LP_ NE_ 1 0.00236207 3.25705e-06 ; scaled +LP C 1 4.630347e-03 9.197850e-06 +LP_ C 1 0.00327415 6.50386e-06 ; scaled +LP C_ 1 0.00327415 6.50386e-06 ; scaled +LP_ C_ 1 0.00231517 4.59893e-06 ; scaled +LP CH1 1 5.884121e-03 1.688859e-05 +LP_ CH1 1 0.0041607 1.1942e-05 ; scaled +LP CH1_ 1 0.0041607 1.1942e-05 ; scaled +LP_ CH1_ 1 0.00294206 8.44429e-06 ; scaled +LP CH2 1 8.067218e-03 2.542051e-05 +LP_ CH2 1 0.00570438 1.7975e-05 ; scaled +LP CH2_ 1 0.00570438 1.7975e-05 ; scaled +LP_ CH2_ 1 0.00403361 1.27103e-05 ; scaled +LP CH3 1 9.530591e-03 2.901053e-05 +LP_ CH3 1 0.00673915 2.05135e-05 ; scaled +LP CH3_ 1 0.00673915 2.05135e-05 ; scaled +LP_ CH3_ 1 0.0047653 1.45053e-05 ; scaled +LP CH4 1 1.098727e-02 2.935100e-05 +LP_ CH4 1 0.00776917 2.07543e-05 ; scaled +LP CH4_ 1 0.00776917 2.07543e-05 ; scaled +LP_ CH4_ 1 0.00549364 1.46755e-05 ; scaled +LP CR1 1 7.106310e-03 1.946720e-05 +LP_ CR1 1 0.00502492 1.37654e-05 ; scaled +LP CR1_ 1 0.00502492 1.37654e-05 ; scaled +LP_ CR1_ 1 0.00355316 9.7336e-06 ; scaled +LP HC 1 8.805126e-04 6.158604e-07 +LP_ HC 1 0.000622616 4.35479e-07 ; scaled +LP HC_ 1 0.000622616 4.35479e-07 ; scaled +LP_ HC_ 1 0.000440256 3.0793e-07 ; scaled +LP H 1 0.000000e+00 0.000000e+00 +LP_ H 1 0 0 ; scaled +LP H_ 1 0 0 ; scaled +LP_ H_ 1 0 0 ; scaled +LP DUM 1 0.000000e+00 0.000000e+00 +LP_ DUM 1 0 0 ; scaled +LP DUM_ 1 0 0 ; scaled +LP_ DUM_ 1 0 0 ; scaled +LP S 1 9.563131e-03 1.810529e-05 +LP_ S 1 0.00676215 1.28024e-05 ; scaled +LP S_ 1 0.00676215 1.28024e-05 ; scaled +LP_ S_ 1 0.00478157 9.05265e-06 ; scaled +LP CU1+ 1 1.957226e-03 3.584508e-07 +LP_ CU1+ 1 0.00138397 2.53463e-07 ; scaled +LP CU1+_ 1 0.00138397 2.53463e-07 ; scaled +LP_ CU1+_ 1 0.000978613 1.79225e-07 ; scaled +LP CU2+ 1 1.957226e-03 3.584508e-07 +LP_ CU2+ 1 0.00138397 2.53463e-07 ; scaled +LP CU2+_ 1 0.00138397 2.53463e-07 ; scaled +LP_ CU2+_ 1 0.000978613 1.79225e-07 ; scaled +LP FE 1 0.000000e+00 0.000000e+00 +LP_ FE 1 0 0 ; scaled +LP FE_ 1 0 0 ; scaled +LP_ FE_ 1 0 0 ; scaled +LP ZN2+ 1 1.957226e-03 4.864797e-07 +LP_ ZN2+ 1 0.00138397 3.43993e-07 ; scaled +LP ZN2+_ 1 0.00138397 3.43993e-07 ; scaled +LP_ ZN2+_ 1 0.000978613 2.4324e-07 ; scaled +LP MG2+ 1 7.733197e-04 2.923084e-07 +LP_ MG2+ 1 0.00054682 2.06693e-07 ; scaled +LP MG2+_ 1 0.00054682 2.06693e-07 ; scaled +LP_ MG2+_ 1 0.00038666 1.46154e-07 ; scaled +LP CA2+ 1 3.033940e-03 3.533436e-06 +LP_ CA2+ 1 0.00214532 2.49852e-06 ; scaled +LP CA2+_ 1 0.00214532 2.49852e-06 ; scaled +LP_ CA2+_ 1 0.00151697 1.76672e-06 ; scaled +LP P 1 1.161894e-02 2.358795e-05 +LP_ P 1 0.00821583 1.66792e-05 ; scaled +LP P_ 1 0.00821583 1.66792e-05 ; scaled +LP_ P_ 1 0.00580947 1.1794e-05 ; scaled +LP AR 1 7.575279e-03 1.571195e-05 +LP_ AR 1 0.00535653 1.111e-05 ; scaled +LP AR_ 1 0.00535653 1.111e-05 ; scaled +LP_ AR_ 1 0.00378764 7.85598e-06 ; scaled +LP F 1 3.284695e-03 6.143583e-06 +LP_ F 1 0.00232263 4.34417e-06 ; scaled +LP F_ 1 0.00232263 4.34417e-06 ; scaled +LP_ F_ 1 0.00164235 3.07179e-06 ; scaled +LP CL 1 8.960173e-03 1.958236e-05 +LP_ CL 1 0.0063358 1.38468e-05 ; scaled +LP CL_ 1 0.0063358 1.38468e-05 ; scaled +LP_ CL_ 1 0.00448009 9.79118e-06 ; scaled +LP BR 1 3.286609e-03 4.051660e-05 +LP_ BR 1 0.00232398 2.86496e-05 ; scaled +LP BR_ 1 0.00232398 2.86496e-05 ; scaled +LP_ BR_ 1 0.0016433 2.02583e-05 ; scaled +LP NA+ 1 8.124642e-04 7.260143e-07 +LP_ NA+ 1 0.000574499 5.1337e-07 ; scaled +LP NA+_ 1 0.000574499 5.1337e-07 ; scaled +LP_ NA+_ 1 0.000406232 3.63007e-07 ; scaled +LP CL- 1 1.124568e-02 5.177233e-05 +LP_ CL- 1 0.0079519 3.66086e-05 ; scaled +LP CL-_ 1 0.0079519 3.66086e-05 ; scaled +LP_ CL-_ 1 0.00562284 2.58862e-05 ; scaled +LOS O 1 2.407776e-03 1.537591e-06 +LOS_ O 1 0.00170255 1.08724e-06 ; scaled +LOS O_ 1 0.00170255 1.08724e-06 ; scaled +LOS_ O_ 1 0.00120389 7.68796e-07 ; scaled +LOS OM 1 2.407776e-03 2.516183e-06 +LOS_ OM 1 0.00170255 1.77921e-06 ; scaled +LOS OM_ 1 0.00170255 1.77921e-06 ; scaled +LOS_ OM_ 1 0.00120389 1.25809e-06 ; scaled +LOS OA 1 2.407776e-03 1.677000e-06 +LOS_ OA 1 0.00170255 1.18582e-06 ; scaled +LOS OA_ 1 0.00170255 1.18582e-06 ; scaled +LOS_ OA_ 1 0.00120389 8.385e-07 ; scaled +LOS OW 1 2.590030e-03 2.218232e-06 +LOS_ OW 1 0.00183143 1.56853e-06 ; scaled +LOS OW_ 1 0.00183143 1.56853e-06 ; scaled +LOS_ OW_ 1 0.00129502 1.10912e-06 ; scaled +LOS N 1 2.498903e-03 2.655591e-06 +LOS_ N 1 0.00176699 1.87779e-06 ; scaled +LOS N_ 1 0.00176699 1.87779e-06 ; scaled +LOS_ N_ 1 0.00124945 1.3278e-06 ; scaled +LOS NT 1 2.498903e-03 3.075183e-06 +LOS_ NT 1 0.00176699 2.17448e-06 ; scaled +LOS NT_ 1 0.00176699 2.17448e-06 ; scaled +LOS_ NT_ 1 0.00124945 1.53759e-06 ; scaled +LOS NL 1 2.498903e-03 4.193183e-06 +LOS_ NL 1 0.00176699 2.96503e-06 ; scaled +LOS NL_ 1 0.00176699 2.96503e-06 ; scaled +LOS_ NL_ 1 0.00124945 2.09659e-06 ; scaled +LOS NR 1 2.498903e-03 2.516183e-06 +LOS_ NR 1 0.00176699 1.77921e-06 ; scaled +LOS NR_ 1 0.00176699 1.77921e-06 ; scaled +LOS_ NR_ 1 0.00124945 1.25809e-06 ; scaled +LOS NZ 1 2.498903e-03 2.935775e-06 +LOS_ NZ 1 0.00176699 2.07591e-06 ; scaled +LOS NZ_ 1 0.00176699 2.07591e-06 ; scaled +LOS_ NZ_ 1 0.00124945 1.46789e-06 ; scaled +LOS NE 1 2.498903e-03 2.711628e-06 +LOS_ NE 1 0.00176699 1.91741e-06 ; scaled +LOS NE_ 1 0.00176699 1.91741e-06 ; scaled +LOS_ NE_ 1 0.00124945 1.35581e-06 ; scaled +LOS C 1 2.449290e-03 2.510716e-06 +LOS_ C 1 0.00173191 1.77534e-06 ; scaled +LOS C_ 1 0.00173191 1.77534e-06 ; scaled +LOS_ C_ 1 0.00122464 1.25536e-06 ; scaled +LOS CH1 1 3.112491e-03 4.610041e-06 +LOS_ CH1 1 0.00220086 3.25979e-06 ; scaled +LOS CH1_ 1 0.00220086 3.25979e-06 ; scaled +LOS_ CH1_ 1 0.00155625 2.30502e-06 ; scaled +LOS CH2 1 4.267272e-03 6.938979e-06 +LOS_ CH2 1 0.00301742 4.9066e-06 ; scaled +LOS CH2_ 1 0.00301742 4.9066e-06 ; scaled +LOS_ CH2_ 1 0.00213364 3.46949e-06 ; scaled +LOS CH3 1 5.041345e-03 7.918938e-06 +LOS_ CH3 1 0.00356477 5.59953e-06 ; scaled +LOS CH3_ 1 0.00356477 5.59953e-06 ; scaled +LOS_ CH3_ 1 0.00252067 3.95947e-06 ; scaled +LOS CH4 1 5.811874e-03 8.011877e-06 +LOS_ CH4 1 0.00410962 5.66525e-06 ; scaled +LOS CH4_ 1 0.00410962 5.66525e-06 ; scaled +LOS_ CH4_ 1 0.00290594 4.00594e-06 ; scaled +LOS CR1 1 3.758986e-03 5.313917e-06 +LOS_ CR1 1 0.002658 3.75751e-06 ; scaled +LOS CR1_ 1 0.002658 3.75751e-06 ; scaled +LOS_ CR1_ 1 0.00187949 2.65696e-06 ; scaled +LOS HC 1 4.657599e-04 1.681100e-07 +LOS_ HC 1 0.000329342 1.18872e-07 ; scaled +LOS HC_ 1 0.000329342 1.18872e-07 ; scaled +LOS_ HC_ 1 0.00023288 8.4055e-08 ; scaled +LOS H 1 0.000000e+00 0.000000e+00 +LOS_ H 1 0 0 ; scaled +LOS H_ 1 0 0 ; scaled +LOS_ H_ 1 0 0 ; scaled +LOS DUM 1 0.000000e+00 0.000000e+00 +LOS_ DUM 1 0 0 ; scaled +LOS DUM_ 1 0 0 ; scaled +LOS_ DUM_ 1 0 0 ; scaled +LOS S 1 5.058558e-03 4.942161e-06 +LOS_ S 1 0.00357694 3.49464e-06 ; scaled +LOS S_ 1 0.00357694 3.49464e-06 ; scaled +LOS_ S_ 1 0.00252928 2.47108e-06 ; scaled +LOS CU1+ 1 1.035303e-03 3.075183e-07 +LOS_ CU1+ 1 0.00073207 2.17448e-07 ; scaled +LOS CU1+_ 1 0.00073207 2.17448e-07 ; scaled +LOS_ CU1+_ 1 0.000517652 1.53759e-07 ; scaled +LOS CU2+ 1 1.035303e-03 5.591366e-07 +LOS_ CU2+ 1 0.00073207 3.95369e-07 ; scaled +LOS CU2+_ 1 0.00073207 3.95369e-07 ; scaled +LOS_ CU2+_ 1 0.000517652 2.79568e-07 ; scaled +LOS FE 1 0.000000e+00 0.000000e+00 +LOS_ FE 1 0 0 ; scaled +LOS FE_ 1 0 0 ; scaled +LOS_ FE_ 1 0 0 ; scaled +LOS ZN2+ 1 1.035303e-03 1.327932e-07 +LOS_ ZN2+ 1 0.00073207 9.3899e-08 ; scaled +LOS ZN2+_ 1 0.00073207 9.3899e-08 ; scaled +LOS_ ZN2+_ 1 0.000517652 6.63966e-08 ; scaled +LOS MG2+ 1 4.090587e-04 7.979074e-08 +LOS_ MG2+ 1 0.000289248 5.64206e-08 ; scaled +LOS MG2+_ 1 0.000289248 5.64206e-08 ; scaled +LOS_ MG2+_ 1 0.000204529 3.98954e-08 ; scaled +LOS CA2+ 1 1.604847e-03 9.645141e-07 +LOS_ CA2+ 1 0.0011348 6.82014e-07 ; scaled +LOS CA2+_ 1 0.0011348 6.82014e-07 ; scaled +LOS_ CA2+_ 1 0.000802423 4.82257e-07 ; scaled +LOS P 1 6.146006e-03 6.438750e-06 +LOS_ P 1 0.00434588 4.55288e-06 ; scaled +LOS P_ 1 0.00434588 4.55288e-06 ; scaled +LOS_ P_ 1 0.003073 3.21937e-06 ; scaled +LOS AR 1 4.007054e-03 4.288855e-06 +LOS_ AR 1 0.00283342 3.03268e-06 ; scaled +LOS AR_ 1 0.00283342 3.03268e-06 ; scaled +LOS_ AR_ 1 0.00200353 2.14443e-06 ; scaled +LOS F 1 1.737487e-03 1.677000e-06 +LOS_ F 1 0.00122859 1.18582e-06 ; scaled +LOS F_ 1 0.00122859 1.18582e-06 ; scaled +LOS_ F_ 1 0.000868744 8.385e-07 ; scaled +LOS CL 1 4.739614e-03 5.345352e-06 +LOS_ CL 1 0.00335141 3.77973e-06 ; scaled +LOS CL_ 1 0.00335141 3.77973e-06 ; scaled +LOS_ CL_ 1 0.00236981 2.67268e-06 ; scaled +LOS BR 1 1.738500e-03 1.105972e-05 +LOS_ BR 1 0.00122931 7.8204e-06 ; scaled +LOS BR_ 1 0.00122931 7.8204e-06 ; scaled +LOS_ BR_ 1 0.00086925 5.52986e-06 ; scaled +LOS NA+ 1 4.297648e-04 1.981785e-07 +LOS_ NA+ 1 0.00030389 1.40133e-07 ; scaled +LOS NA+_ 1 0.00030389 1.40133e-07 ; scaled +LOS_ NA+_ 1 0.000214882 9.90893e-08 ; scaled +LOS CL- 1 5.948565e-03 1.413217e-05 +LOS_ CL- 1 0.00420627 9.99295e-06 ; scaled +LOS CL-_ 1 0.00420627 9.99295e-06 ; scaled +LOS_ CL-_ 1 0.00297428 7.06608e-06 ; scaled +LP2 O 1 3.645095e-03 4.098149e-06 +LP2_ O 1 0.00257747 2.89783e-06 ; scaled +LP2 O_ 1 0.00257747 2.89783e-06 ; scaled +LP2_ O_ 1 0.00182255 2.04907e-06 ; scaled +LP2 OM 1 3.645095e-03 4.098149e-06 +LP2_ OM 1 0.00257747 2.89783e-06 ; scaled +LP2 OM_ 1 0.00257747 2.89783e-06 ; scaled +LP2_ OM_ 1 0.00182255 2.04907e-06 ; scaled +LP2 OA 1 3.645095e-03 5.354102e-06 +LP2_ OA 1 0.00257747 3.78592e-06 ; scaled +LP2 OA_ 1 0.00257747 3.78592e-06 ; scaled +LP2_ OA_ 1 0.00182255 2.67705e-06 ; scaled +LP2 OW 1 3.921006e-03 7.348207e-06 +LP2_ OW 1 0.00277257 5.19597e-06 ; scaled +LP2 OW_ 1 0.00277257 5.19597e-06 ; scaled +LP2_ OW_ 1 0.0019605 3.6741e-06 ; scaled +LP2 N 1 3.783050e-03 6.191722e-06 +LP2_ N 1 0.00267502 4.37821e-06 ; scaled +LP2 N_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ N_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NT 1 3.783050e-03 6.191722e-06 +LP2_ NT 1 0.00267502 4.37821e-06 ; scaled +LP2 NT_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NT_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NL 1 3.783050e-03 6.191722e-06 +LP2_ NL 1 0.00267502 4.37821e-06 ; scaled +LP2 NL_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NL_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NR 1 3.783050e-03 6.191722e-06 +LP2_ NR 1 0.00267502 4.37821e-06 ; scaled +LP2 NR_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NR_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NZ 1 3.783050e-03 6.191722e-06 +LP2_ NZ 1 0.00267502 4.37821e-06 ; scaled +LP2 NZ_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NZ_ 1 0.00189153 3.09586e-06 ; scaled +LP2 NE 1 3.783050e-03 6.191722e-06 +LP2_ NE 1 0.00267502 4.37821e-06 ; scaled +LP2 NE_ 1 0.00267502 4.37821e-06 ; scaled +LP2_ NE_ 1 0.00189153 3.09586e-06 ; scaled +LP2 C 1 3.707941e-03 8.742653e-06 +LP2_ C 1 0.00262191 6.18199e-06 ; scaled +LP2 C_ 1 0.00262191 6.18199e-06 ; scaled +LP2_ C_ 1 0.00185397 4.37133e-06 ; scaled +LP2 CH1 1 4.711952e-03 1.605279e-05 +LP2_ CH1 1 0.00333185 1.1351e-05 ; scaled +LP2 CH1_ 1 0.00333185 1.1351e-05 ; scaled +LP2_ CH1_ 1 0.00235598 8.02639e-06 ; scaled +LP2 CH2 1 6.460156e-03 2.416247e-05 +LP2_ CH2 1 0.00456802 1.70854e-05 ; scaled +LP2 CH2_ 1 0.00456802 1.70854e-05 ; scaled +LP2_ CH2_ 1 0.00323008 1.20812e-05 ; scaled +LP2 CH3 1 7.632012e-03 2.757482e-05 +LP2_ CH3 1 0.00539665 1.94983e-05 ; scaled +LP2 CH3_ 1 0.00539665 1.94983e-05 ; scaled +LP2_ CH3_ 1 0.00381601 1.37874e-05 ; scaled +LP2 CH4 1 8.798504e-03 2.789844e-05 +LP2_ CH4 1 0.00622148 1.97272e-05 ; scaled +LP2 CH4_ 1 0.00622148 1.97272e-05 ; scaled +LP2_ CH4_ 1 0.00439925 1.39492e-05 ; scaled +LP2 CR1 1 5.690670e-03 1.850378e-05 +LP2_ CR1 1 0.00402391 1.30841e-05 ; scaled +LP2 CR1_ 1 0.00402391 1.30841e-05 ; scaled +LP2_ CR1_ 1 0.00284534 9.25189e-06 ; scaled +LP2 HC 1 7.051066e-04 5.853818e-07 +LP2_ HC 1 0.000498586 4.13927e-07 ; scaled +LP2 HC_ 1 0.000498586 4.13927e-07 ; scaled +LP2_ HC_ 1 0.000352553 2.92691e-07 ; scaled +LP2 H 1 0.000000e+00 0.000000e+00 +LP2_ H 1 0 0 ; scaled +LP2 H_ 1 0 0 ; scaled +LP2_ H_ 1 0 0 ; scaled +LP2 DUM 1 0.000000e+00 0.000000e+00 +LP2_ DUM 1 0 0 ; scaled +LP2 DUM_ 1 0 0 ; scaled +LP2_ DUM_ 1 0 0 ; scaled +LP2 S 1 7.658070e-03 1.720927e-05 +LP2_ S 1 0.00541507 1.21688e-05 ; scaled +LP2 S_ 1 0.00541507 1.21688e-05 ; scaled +LP2_ S_ 1 0.00382904 8.60463e-06 ; scaled +LP2 CU1+ 1 1.567329e-03 3.407113e-07 +LP2_ CU1+ 1 0.00110827 2.40919e-07 ; scaled +LP2 CU1+_ 1 0.00110827 2.40919e-07 ; scaled +LP2_ CU1+_ 1 0.000783664 1.70356e-07 ; scaled +LP2 CU2+ 1 1.567329e-03 3.407113e-07 +LP2_ CU2+ 1 0.00110827 2.40919e-07 ; scaled +LP2 CU2+_ 1 0.00110827 2.40919e-07 ; scaled +LP2_ CU2+_ 1 0.000783664 1.70356e-07 ; scaled +LP2 FE 1 0.000000e+00 0.000000e+00 +LP2_ FE 1 0 0 ; scaled +LP2 FE_ 1 0 0 ; scaled +LP2_ FE_ 1 0 0 ; scaled +LP2 ZN2+ 1 1.567329e-03 4.624040e-07 +LP2_ ZN2+ 1 0.00110827 3.26969e-07 ; scaled +LP2 ZN2+_ 1 0.00110827 3.26969e-07 ; scaled +LP2_ ZN2+_ 1 0.000783664 2.31202e-07 ; scaled +LP2 MG2+ 1 6.192675e-04 2.778422e-07 +LP2_ MG2+ 1 0.000437888 1.96464e-07 ; scaled +LP2 MG2+_ 1 0.000437888 1.96464e-07 ; scaled +LP2_ MG2+_ 1 0.000309634 1.38921e-07 ; scaled +LP2 CA2+ 1 2.429552e-03 3.358569e-06 +LP2_ CA2+ 1 0.00171795 2.37487e-06 ; scaled +LP2 CA2+_ 1 0.00171795 2.37487e-06 ; scaled +LP2_ CA2+_ 1 0.00121478 1.67928e-06 ; scaled +LP2 P 1 9.304341e-03 2.242060e-05 +LP2_ P 1 0.00657916 1.58538e-05 ; scaled +LP2 P_ 1 0.00657916 1.58538e-05 ; scaled +LP2_ P_ 1 0.00465217 1.12103e-05 ; scaled +LP2 AR 1 6.066216e-03 1.493438e-05 +LP2_ AR 1 0.00428946 1.05602e-05 ; scaled +LP2 AR_ 1 0.00428946 1.05602e-05 ; scaled +LP2_ AR_ 1 0.00303311 7.46719e-06 ; scaled +LP2 F 1 2.630354e-03 4.150976e-06 +LP2_ F 1 0.00185994 2.93518e-06 ; scaled +LP2 F_ 1 0.00185994 2.93518e-06 ; scaled +LP2_ F_ 1 0.00131518 2.07549e-06 ; scaled +LP2 CL 1 7.175226e-03 1.861324e-05 +LP2_ CL 1 0.00507365 1.31615e-05 ; scaled +LP2 CL_ 1 0.00507365 1.31615e-05 ; scaled +LP2_ CL_ 1 0.00358761 9.30662e-06 ; scaled +LP2 BR 1 2.631887e-03 3.851146e-05 +LP2_ BR 1 0.00186103 2.72317e-05 ; scaled +LP2 BR_ 1 0.00186103 2.72317e-05 ; scaled +LP2_ BR_ 1 0.00131594 1.92557e-05 ; scaled +LP2 NA+ 1 6.506141e-04 6.900843e-07 +LP2_ NA+ 1 0.000460054 4.87963e-07 ; scaled +LP2 NA+_ 1 0.000460054 4.87963e-07 ; scaled +LP2_ NA+_ 1 0.000325307 3.45042e-07 ; scaled +LP2 CL- 1 9.005438e-03 4.921014e-05 +LP2_ CL- 1 0.00636781 3.47968e-05 ; scaled +LP2 CL-_ 1 0.00636781 3.47968e-05 ; scaled +LP2_ CL-_ 1 0.00450272 2.46051e-05 ; scaled +LP3 O 1 4.455689e-03 5.009944e-06 +LP3_ O 1 0.00315065 3.54257e-06 ; scaled +LP3 O_ 1 0.00315065 3.54257e-06 ; scaled +LP3_ O_ 1 0.00222784 2.50497e-06 ; scaled +LP3 OM 1 4.455689e-03 5.009944e-06 +LP3_ OM 1 0.00315065 3.54257e-06 ; scaled +LP3 OM_ 1 0.00315065 3.54257e-06 ; scaled +LP3_ OM_ 1 0.00222784 2.50497e-06 ; scaled +LP3 OA 1 4.455689e-03 6.545334e-06 +LP3_ OA 1 0.00315065 4.62825e-06 ; scaled +LP3 OA_ 1 0.00315065 4.62825e-06 ; scaled +LP3_ OA_ 1 0.00222784 3.27267e-06 ; scaled +LP3 OW 1 4.792958e-03 8.983108e-06 +LP3_ OW 1 0.00338913 6.35202e-06 ; scaled +LP3 OW_ 1 0.00338913 6.35202e-06 ; scaled +LP3_ OW_ 1 0.00239648 4.49155e-06 ; scaled +LP3 N 1 4.624323e-03 7.569316e-06 +LP3_ N 1 0.00326989 5.35231e-06 ; scaled +LP3 N_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ N_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NT 1 4.624323e-03 7.569316e-06 +LP3_ NT 1 0.00326989 5.35231e-06 ; scaled +LP3 NT_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NT_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NL 1 4.624323e-03 7.569316e-06 +LP3_ NL 1 0.00326989 5.35231e-06 ; scaled +LP3 NL_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NL_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NR 1 4.624323e-03 7.569316e-06 +LP3_ NR 1 0.00326989 5.35231e-06 ; scaled +LP3 NR_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NR_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NZ 1 4.624323e-03 7.569316e-06 +LP3_ NZ 1 0.00326989 5.35231e-06 ; scaled +LP3 NZ_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NZ_ 1 0.00231216 3.78466e-06 ; scaled +LP3 NE 1 4.624323e-03 7.569316e-06 +LP3_ NE 1 0.00326989 5.35231e-06 ; scaled +LP3 NE_ 1 0.00326989 5.35231e-06 ; scaled +LP3_ NE_ 1 0.00231216 3.78466e-06 ; scaled +LP3 C 1 4.532511e-03 1.068780e-05 +LP3_ C 1 0.00320497 7.55742e-06 ; scaled +LP3 C_ 1 0.00320497 7.55742e-06 ; scaled +LP3_ C_ 1 0.00226626 5.3439e-06 ; scaled +LP3 CH1 1 5.759793e-03 1.962437e-05 +LP3_ CH1 1 0.00407279 1.38765e-05 ; scaled +LP3 CH1_ 1 0.00407279 1.38765e-05 ; scaled +LP3_ CH1_ 1 0.0028799 9.81218e-06 ; scaled +LP3 CH2 1 7.896762e-03 2.953837e-05 +LP3_ CH2 1 0.00558385 2.08868e-05 ; scaled +LP3 CH2_ 1 0.00558385 2.08868e-05 ; scaled +LP3_ CH2_ 1 0.00394838 1.47692e-05 ; scaled +LP3 CH3 1 9.329216e-03 3.370993e-05 +LP3_ CH3 1 0.00659675 2.38365e-05 ; scaled +LP3 CH3_ 1 0.00659675 2.38365e-05 ; scaled +LP3_ CH3_ 1 0.00466461 1.6855e-05 ; scaled +LP3 CH4 1 1.075511e-02 3.410556e-05 +LP3_ CH4 1 0.00760501 2.41163e-05 ; scaled +LP3 CH4_ 1 0.00760501 2.41163e-05 ; scaled +LP3_ CH4_ 1 0.00537756 1.70528e-05 ; scaled +LP3 CR1 1 6.956159e-03 2.262068e-05 +LP3_ CR1 1 0.00491875 1.59952e-05 ; scaled +LP3 CR1_ 1 0.00491875 1.59952e-05 ; scaled +LP3_ CR1_ 1 0.00347808 1.13103e-05 ; scaled +LP3 HC 1 8.619079e-04 7.156233e-07 +LP3_ HC 1 0.000609461 5.06022e-07 ; scaled +LP3 HC_ 1 0.000609461 5.06022e-07 ; scaled +LP3_ HC_ 1 0.000430954 3.57812e-07 ; scaled +LP3 H 1 0.000000e+00 0.000000e+00 +LP3_ H 1 0 0 ; scaled +LP3 H_ 1 0 0 ; scaled +LP3_ H_ 1 0 0 ; scaled +LP3 DUM 1 0.000000e+00 0.000000e+00 +LP3_ DUM 1 0 0 ; scaled +LP3 DUM_ 1 0 0 ; scaled +LP3_ DUM_ 1 0 0 ; scaled +LP3 S 1 9.361069e-03 2.103816e-05 +LP3_ S 1 0.00661928 1.48762e-05 ; scaled +LP3 S_ 1 0.00661928 1.48762e-05 ; scaled +LP3_ S_ 1 0.00468053 1.05191e-05 ; scaled +LP3 CU1+ 1 1.915871e-03 4.165160e-07 +LP3_ CU1+ 1 0.00135473 2.94521e-07 ; scaled +LP3 CU1+_ 1 0.00135473 2.94521e-07 ; scaled +LP3_ CU1+_ 1 0.000957935 2.08258e-07 ; scaled +LP3 CU2+ 1 1.915871e-03 4.165160e-07 +LP3_ CU2+ 1 0.00135473 2.94521e-07 ; scaled +LP3 CU2+_ 1 0.00135473 2.94521e-07 ; scaled +LP3_ CU2+_ 1 0.000957935 2.08258e-07 ; scaled +LP3 FE 1 0.000000e+00 0.000000e+00 +LP3_ FE 1 0 0 ; scaled +LP3 FE_ 1 0 0 ; scaled +LP3_ FE_ 1 0 0 ; scaled +LP3 ZN2+ 1 1.915871e-03 5.652842e-07 +LP3_ ZN2+ 1 0.00135473 3.99716e-07 ; scaled +LP3 ZN2+_ 1 0.00135473 3.99716e-07 ; scaled +LP3_ ZN2+_ 1 0.000957935 2.82642e-07 ; scaled +LP3 MG2+ 1 7.569800e-04 3.396592e-07 +LP3_ MG2+ 1 0.000535266 2.40175e-07 ; scaled +LP3 MG2+_ 1 0.000535266 2.40175e-07 ; scaled +LP3_ MG2+_ 1 0.00037849 1.6983e-07 ; scaled +LP3 CA2+ 1 2.969835e-03 4.105816e-06 +LP3_ CA2+ 1 0.00209999 2.90325e-06 ; scaled +LP3 CA2+_ 1 0.00209999 2.90325e-06 ; scaled +LP3_ CA2+_ 1 0.00148492 2.05291e-06 ; scaled +LP3 P 1 1.137344e-02 2.740895e-05 +LP3_ P 1 0.00804224 1.93811e-05 ; scaled +LP3 P_ 1 0.00804224 1.93811e-05 ; scaled +LP3_ P_ 1 0.00568672 1.37045e-05 ; scaled +LP3 AR 1 7.415218e-03 1.825712e-05 +LP3_ AR 1 0.00524335 1.29097e-05 ; scaled +LP3 AR_ 1 0.00524335 1.29097e-05 ; scaled +LP3_ AR_ 1 0.00370761 9.12856e-06 ; scaled +LP3 F 1 3.215291e-03 5.074525e-06 +LP3_ F 1 0.00227355 3.58823e-06 ; scaled +LP3 F_ 1 0.00227355 3.58823e-06 ; scaled +LP3_ F_ 1 0.00160765 2.53726e-06 ; scaled +LP3 CL 1 8.770850e-03 2.275449e-05 +LP3_ CL 1 0.00620193 1.60899e-05 ; scaled +LP3 CL_ 1 0.00620193 1.60899e-05 ; scaled +LP3_ CL_ 1 0.00438543 1.13772e-05 ; scaled +LP3 BR 1 3.217165e-03 4.707986e-05 +LP3_ BR 1 0.00227488 3.32905e-05 ; scaled +LP3 BR_ 1 0.00227488 3.32905e-05 ; scaled +LP3_ BR_ 1 0.00160858 2.35399e-05 ; scaled +LP3 NA+ 1 7.952974e-04 8.436209e-07 +LP3_ NA+ 1 0.00056236 5.9653e-07 ; scaled +LP3 NA+_ 1 0.00056236 5.9653e-07 ; scaled +LP3_ NA+_ 1 0.000397649 4.2181e-07 ; scaled +LP3 CL- 1 1.100806e-02 6.015889e-05 +LP3_ CL- 1 0.00778387 4.25388e-05 ; scaled +LP3 CL-_ 1 0.00778387 4.25388e-05 ; scaled +LP3_ CL-_ 1 0.00550403 3.00794e-05 ; scaled +LC3 O 1 4.600554e-03 5.173054e-06 +LC3_ O 1 0.00325308 3.6579e-06 ; scaled +LC3 O_ 1 0.00325308 3.6579e-06 ; scaled +LC3_ O_ 1 0.00230028 2.58653e-06 ; scaled +LC3 OM 1 4.600554e-03 5.173054e-06 +LC3_ OM 1 0.00325308 3.6579e-06 ; scaled +LC3 OM_ 1 0.00325308 3.6579e-06 ; scaled +LC3_ OM_ 1 0.00230028 2.58653e-06 ; scaled +LC3 OA 1 4.600554e-03 6.758432e-06 +LC3_ OA 1 0.00325308 4.77893e-06 ; scaled +LC3 OA_ 1 0.00325308 4.77893e-06 ; scaled +LC3_ OA_ 1 0.00230028 3.37922e-06 ; scaled +LC3 OW 1 4.948788e-03 9.275573e-06 +LC3_ OW 1 0.00349932 6.55882e-06 ; scaled +LC3 OW_ 1 0.00349932 6.55882e-06 ; scaled +LC3_ OW_ 1 0.00247439 4.63779e-06 ; scaled +LC3 N 1 4.774671e-03 7.815752e-06 +LC3_ N 1 0.0033762 5.52657e-06 ; scaled +LC3 N_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ N_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NT 1 4.774671e-03 7.815752e-06 +LC3_ NT 1 0.0033762 5.52657e-06 ; scaled +LC3 NT_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NT_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NL 1 4.774671e-03 7.815752e-06 +LC3_ NL 1 0.0033762 5.52657e-06 ; scaled +LC3 NL_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NL_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NR 1 4.774671e-03 7.815752e-06 +LC3_ NR 1 0.0033762 5.52657e-06 ; scaled +LC3 NR_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NR_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NZ 1 4.774671e-03 7.815752e-06 +LC3_ NZ 1 0.0033762 5.52657e-06 ; scaled +LC3 NZ_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NZ_ 1 0.00238734 3.90788e-06 ; scaled +LC3 NE 1 4.774671e-03 7.815752e-06 +LC3_ NE 1 0.0033762 5.52657e-06 ; scaled +LC3 NE_ 1 0.0033762 5.52657e-06 ; scaled +LC3_ NE_ 1 0.00238734 3.90788e-06 ; scaled +LC3 C 1 4.679874e-03 1.103577e-05 +LC3_ C 1 0.00330917 7.80347e-06 ; scaled +LC3 C_ 1 0.00330917 7.80347e-06 ; scaled +LC3_ C_ 1 0.00233994 5.51788e-06 ; scaled +LC3 CH1 1 5.947058e-03 2.026328e-05 +LC3_ CH1 1 0.00420521 1.43283e-05 ; scaled +LC3 CH1_ 1 0.00420521 1.43283e-05 ; scaled +LC3_ CH1_ 1 0.00297353 1.01316e-05 ; scaled +LC3 CH2 1 8.153506e-03 3.050005e-05 +LC3_ CH2 1 0.0057654 2.15668e-05 ; scaled +LC3 CH2_ 1 0.0057654 2.15668e-05 ; scaled +LC3_ CH2_ 1 0.00407675 1.525e-05 ; scaled +LC3 CH3 1 9.632532e-03 3.480743e-05 +LC3_ CH3 1 0.00681123 2.46126e-05 ; scaled +LC3 CH3_ 1 0.00681123 2.46126e-05 ; scaled +LC3_ CH3_ 1 0.00481627 1.74037e-05 ; scaled +LC3 CH4 1 1.110479e-02 3.521594e-05 +LC3_ CH4 1 0.00785227 2.49014e-05 ; scaled +LC3 CH4_ 1 0.00785227 2.49014e-05 ; scaled +LC3_ CH4_ 1 0.00555239 1.7608e-05 ; scaled +LC3 CR1 1 7.182320e-03 2.335714e-05 +LC3_ CR1 1 0.00507867 1.6516e-05 ; scaled +LC3 CR1_ 1 0.00507867 1.6516e-05 ; scaled +LC3_ CR1_ 1 0.00359116 1.16786e-05 ; scaled +LC3 HC 1 8.899306e-04 7.389220e-07 +LC3_ HC 1 0.000629276 5.22497e-07 ; scaled +LC3 HC_ 1 0.000629276 5.22497e-07 ; scaled +LC3_ HC_ 1 0.000444965 3.69461e-07 ; scaled +LC3 H 1 0.000000e+00 0.000000e+00 +LC3_ H 1 0 0 ; scaled +LC3 H_ 1 0 0 ; scaled +LC3_ H_ 1 0 0 ; scaled +LC3 DUM 1 0.000000e+00 0.000000e+00 +LC3_ DUM 1 0 0 ; scaled +LC3 DUM_ 1 0 0 ; scaled +LC3_ DUM_ 1 0 0 ; scaled +LC3 S 1 9.665420e-03 2.172310e-05 +LC3_ S 1 0.00683448 1.53606e-05 ; scaled +LC3 S_ 1 0.00683448 1.53606e-05 ; scaled +LC3_ S_ 1 0.00483271 1.08615e-05 ; scaled +LC3 CU1+ 1 1.978161e-03 4.300766e-07 +LC3_ CU1+ 1 0.00139877 3.0411e-07 ; scaled +LC3 CU1+_ 1 0.00139877 3.0411e-07 ; scaled +LC3_ CU1+_ 1 0.00098908 2.15038e-07 ; scaled +LC3 CU2+ 1 1.978161e-03 4.300766e-07 +LC3_ CU2+ 1 0.00139877 3.0411e-07 ; scaled +LC3 CU2+_ 1 0.00139877 3.0411e-07 ; scaled +LC3_ CU2+_ 1 0.00098908 2.15038e-07 ; scaled +LC3 FE 1 0.000000e+00 0.000000e+00 +LC3_ FE 1 0 0 ; scaled +LC3 FE_ 1 0 0 ; scaled +LC3_ FE_ 1 0 0 ; scaled +LC3 ZN2+ 1 1.978161e-03 5.836882e-07 +LC3_ ZN2+ 1 0.00139877 4.1273e-07 ; scaled +LC3 ZN2+_ 1 0.00139877 4.1273e-07 ; scaled +LC3_ ZN2+_ 1 0.00098908 2.91844e-07 ; scaled +LC3 MG2+ 1 7.815912e-04 3.507176e-07 +LC3_ MG2+ 1 0.000552668 2.47995e-07 ; scaled +LC3 MG2+_ 1 0.000552668 2.47995e-07 ; scaled +LC3_ MG2+_ 1 0.000390796 1.75359e-07 ; scaled +LC3 CA2+ 1 3.066391e-03 4.239489e-06 +LC3_ CA2+ 1 0.00216827 2.99777e-06 ; scaled +LC3 CA2+_ 1 0.00216827 2.99777e-06 ; scaled +LC3_ CA2+_ 1 0.0015332 2.11974e-06 ; scaled +LC3 P 1 1.174321e-02 2.830131e-05 +LC3_ P 1 0.0083037 2.0012e-05 ; scaled +LC3 P_ 1 0.0083037 2.0012e-05 ; scaled +LC3_ P_ 1 0.00587161 1.41507e-05 ; scaled +LC3 AR 1 7.656305e-03 1.885152e-05 +LC3_ AR 1 0.00541383 1.333e-05 ; scaled +LC3 AR_ 1 0.00541383 1.333e-05 ; scaled +LC3_ AR_ 1 0.00382815 9.42576e-06 ; scaled +LC3 F 1 3.319828e-03 5.239738e-06 +LC3_ F 1 0.00234747 3.70505e-06 ; scaled +LC3 F_ 1 0.00234747 3.70505e-06 ; scaled +LC3_ F_ 1 0.00165991 2.61987e-06 ; scaled +LC3 CL 1 9.056011e-03 2.349531e-05 +LC3_ CL 1 0.00640357 1.66137e-05 ; scaled +LC3 CL_ 1 0.00640357 1.66137e-05 ; scaled +LC3_ CL_ 1 0.00452801 1.17477e-05 ; scaled +LC3 BR 1 3.321763e-03 4.861265e-05 +LC3_ BR 1 0.00234884 3.43743e-05 ; scaled +LC3 BR_ 1 0.00234884 3.43743e-05 ; scaled +LC3_ BR_ 1 0.00166088 2.43063e-05 ; scaled +LC3 NA+ 1 8.211544e-04 8.710868e-07 +LC3_ NA+ 1 0.000580644 6.15951e-07 ; scaled +LC3 NA+_ 1 0.000580644 6.15951e-07 ; scaled +LC3_ NA+_ 1 0.000410577 4.35543e-07 ; scaled +LC3 CL- 1 1.136596e-02 6.211750e-05 +LC3_ CL- 1 0.00803695 4.39237e-05 ; scaled +LC3 CL-_ 1 0.00803695 4.39237e-05 ; scaled +LC3_ CL-_ 1 0.00568298 3.10587e-05 ; scaled +LC2 O 1 3.667675e-03 3.643176e-06 +LC2_ O 1 0.00259344 2.57611e-06 ; scaled +LC2 O_ 1 0.00259344 2.57611e-06 ; scaled +LC2_ O_ 1 0.00183384 1.82159e-06 ; scaled +LC2 OM 1 3.667675e-03 3.643176e-06 +LC2_ OM 1 0.00259344 2.57611e-06 ; scaled +LC2 OM_ 1 0.00259344 2.57611e-06 ; scaled +LC2_ OM_ 1 0.00183384 1.82159e-06 ; scaled +LC2 OA 1 3.667675e-03 4.759694e-06 +LC2_ OA 1 0.00259344 3.36561e-06 ; scaled +LC2 OA_ 1 0.00259344 3.36561e-06 ; scaled +LC2_ OA_ 1 0.00183384 2.37985e-06 ; scaled +LC2 OW 1 3.945295e-03 6.532416e-06 +LC2_ OW 1 0.00278974 4.61912e-06 ; scaled +LC2 OW_ 1 0.00278974 4.61912e-06 ; scaled +LC2_ OW_ 1 0.00197265 3.26621e-06 ; scaled +LC2 N 1 3.806485e-03 5.504322e-06 +LC2_ N 1 0.00269159 3.89214e-06 ; scaled +LC2 N_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ N_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NT 1 3.806485e-03 5.504322e-06 +LC2_ NT 1 0.00269159 3.89214e-06 ; scaled +LC2 NT_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NT_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NL 1 3.806485e-03 5.504322e-06 +LC2_ NL 1 0.00269159 3.89214e-06 ; scaled +LC2 NL_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NL_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NR 1 3.806485e-03 5.504322e-06 +LC2_ NR 1 0.00269159 3.89214e-06 ; scaled +LC2 NR_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NR_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NZ 1 3.806485e-03 5.504322e-06 +LC2_ NZ 1 0.00269159 3.89214e-06 ; scaled +LC2 NZ_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NZ_ 1 0.00190324 2.75216e-06 ; scaled +LC2 NE 1 3.806485e-03 5.504322e-06 +LC2_ NE 1 0.00269159 3.89214e-06 ; scaled +LC2 NE_ 1 0.00269159 3.89214e-06 ; scaled +LC2_ NE_ 1 0.00190324 2.75216e-06 ; scaled +LC2 C 1 3.730910e-03 7.772052e-06 +LC2_ C 1 0.00263815 5.49567e-06 ; scaled +LC2 C_ 1 0.00263815 5.49567e-06 ; scaled +LC2_ C_ 1 0.00186546 3.88603e-06 ; scaled +LC2 CH1 1 4.741141e-03 1.427062e-05 +LC2_ CH1 1 0.00335249 1.00909e-05 ; scaled +LC2 CH1_ 1 0.00335249 1.00909e-05 ; scaled +LC2_ CH1_ 1 0.00237057 7.13531e-06 ; scaled +LC2 CH2 1 6.500174e-03 2.147997e-05 +LC2_ CH2 1 0.00459632 1.51886e-05 ; scaled +LC2 CH2_ 1 0.00459632 1.51886e-05 ; scaled +LC2_ CH2_ 1 0.00325009 1.074e-05 ; scaled +LC2 CH3 1 7.679290e-03 2.451348e-05 +LC2_ CH3 1 0.00543008 1.73336e-05 ; scaled +LC2 CH3_ 1 0.00543008 1.73336e-05 ; scaled +LC2_ CH3_ 1 0.00383965 1.22567e-05 ; scaled +LC2 CH4 1 8.853008e-03 2.480118e-05 +LC2_ CH4 1 0.00626002 1.75371e-05 ; scaled +LC2 CH4_ 1 0.00626002 1.75371e-05 ; scaled +LC2_ CH4_ 1 0.0044265 1.24006e-05 ; scaled +LC2 CR1 1 5.725922e-03 1.644950e-05 +LC2_ CR1 1 0.00404884 1.16316e-05 ; scaled +LC2 CR1_ 1 0.00404884 1.16316e-05 ; scaled +LC2_ CR1_ 1 0.00286296 8.22475e-06 ; scaled +LC2 HC 1 7.094746e-04 5.203933e-07 +LC2_ HC 1 0.000501674 3.67974e-07 ; scaled +LC2 HC_ 1 0.000501674 3.67974e-07 ; scaled +LC2_ HC_ 1 0.000354737 2.60197e-07 ; scaled +LC2 H 1 0.000000e+00 0.000000e+00 +LC2_ H 1 0 0 ; scaled +LC2 H_ 1 0 0 ; scaled +LC2_ H_ 1 0 0 ; scaled +LC2 DUM 1 0.000000e+00 0.000000e+00 +LC2_ DUM 1 0 0 ; scaled +LC2 DUM_ 1 0 0 ; scaled +LC2_ DUM_ 1 0 0 ; scaled +LC2 S 1 7.705510e-03 1.529871e-05 +LC2_ S 1 0.00544862 1.08178e-05 ; scaled +LC2 S_ 1 0.00544862 1.08178e-05 ; scaled +LC2_ S_ 1 0.00385275 7.64936e-06 ; scaled +LC2 CU1+ 1 1.577038e-03 3.028858e-07 +LC2_ CU1+ 1 0.00111513 2.14173e-07 ; scaled +LC2 CU1+_ 1 0.00111513 2.14173e-07 ; scaled +LC2_ CU1+_ 1 0.000788519 1.51443e-07 ; scaled +LC2 CU2+ 1 1.577038e-03 3.028858e-07 +LC2_ CU2+ 1 0.00111513 2.14173e-07 ; scaled +LC2 CU2+_ 1 0.00111513 2.14173e-07 ; scaled +LC2_ CU2+_ 1 0.000788519 1.51443e-07 ; scaled +LC2 FE 1 0.000000e+00 0.000000e+00 +LC2_ FE 1 0 0 ; scaled +LC2 FE_ 1 0 0 ; scaled +LC2_ FE_ 1 0 0 ; scaled +LC2 ZN2+ 1 1.577038e-03 4.110684e-07 +LC2_ ZN2+ 1 0.00111513 2.90669e-07 ; scaled +LC2 ZN2+_ 1 0.00111513 2.90669e-07 ; scaled +LC2_ ZN2+_ 1 0.000788519 2.05534e-07 ; scaled +LC2 MG2+ 1 6.231037e-04 2.469964e-07 +LC2_ MG2+ 1 0.000440601 1.74653e-07 ; scaled +LC2 MG2+_ 1 0.000440601 1.74653e-07 ; scaled +LC2_ MG2+_ 1 0.000311552 1.23498e-07 ; scaled +LC2 CA2+ 1 2.444602e-03 2.985703e-06 +LC2_ CA2+ 1 0.00172859 2.11121e-06 ; scaled +LC2 CA2+_ 1 0.00172859 2.11121e-06 ; scaled +LC2_ CA2+_ 1 0.0012223 1.49285e-06 ; scaled +LC2 P 1 9.361979e-03 1.993148e-05 +LC2_ P 1 0.00661992 1.40937e-05 ; scaled +LC2 P_ 1 0.00661992 1.40937e-05 ; scaled +LC2_ P_ 1 0.00468099 9.96574e-06 ; scaled +LC2 AR 1 6.103794e-03 1.327637e-05 +LC2_ AR 1 0.00431603 9.38781e-06 ; scaled +LC2 AR_ 1 0.00431603 9.38781e-06 ; scaled +LC2_ AR_ 1 0.0030519 6.63819e-06 ; scaled +LC2 F 1 2.646649e-03 3.690138e-06 +LC2_ F 1 0.00187146 2.60932e-06 ; scaled +LC2 F_ 1 0.00187146 2.60932e-06 ; scaled +LC2_ F_ 1 0.00132332 1.84507e-06 ; scaled +LC2 CL 1 7.219675e-03 1.654681e-05 +LC2_ CL 1 0.00510508 1.17004e-05 ; scaled +LC2 CL_ 1 0.00510508 1.17004e-05 ; scaled +LC2_ CL_ 1 0.00360984 8.2734e-06 ; scaled +LC2 BR 1 2.648191e-03 3.423595e-05 +LC2_ BR 1 0.00187255 2.42085e-05 ; scaled +LC2 BR_ 1 0.00187255 2.42085e-05 ; scaled +LC2_ BR_ 1 0.0013241 1.7118e-05 ; scaled +LC2 NA+ 1 6.546444e-04 6.134717e-07 +LC2_ NA+ 1 0.000462903 4.3379e-07 ; scaled +LC2 NA+_ 1 0.000462903 4.3379e-07 ; scaled +LC2_ NA+_ 1 0.000327322 3.06736e-07 ; scaled +LC2 CL- 1 9.061224e-03 4.374688e-05 +LC2_ CL- 1 0.00640725 3.09337e-05 ; scaled +LC2 CL-_ 1 0.00640725 3.09337e-05 ; scaled +LC2_ CL-_ 1 0.00453061 2.18734e-05 ; scaled + +[ pairtypes ] +; i j func cs6 cs12 +LO LO 1 2.95200e-04 1.98700e-07 +LO_ LO 1 0.000208738 1.40502e-07 ; scaled +LO LO_ 1 0.000208738 1.40502e-07 ; scaled +LO_ LO_ 1 0.0001476 9.935e-08 ; scaled +LO LOM 1 2.95200e-04 1.98700e-07 +LO_ LOM 1 0.000208738 1.40502e-07 ; scaled +LO LOM_ 1 0.000208738 1.40502e-07 ; scaled +LO_ LOM_ 1 0.0001476 9.935e-08 ; scaled +LO OW 1 3.12800e-04 2.58400e-07 +LO_ OW 1 0.000221183 1.82716e-07 ; scaled +LO OW_ 1 0.000221183 1.82716e-07 ; scaled +LO_ OW_ 1 0.0001564 1.292e-07 ; scaled +LO LNL 1 3.51800e-04 3.13300e-07 +LO_ LNL 1 0.00024876 2.21537e-07 ; scaled +LO LNL_ 1 0.00024876 2.21537e-07 ; scaled +LO_ LNL_ 1 0.0001759 1.5665e-07 ; scaled +LO LC 1 4.24600e-04 5.80900e-07 +LO_ LC 1 0.000300238 4.10758e-07 ; scaled +LO LC_ 1 0.000300238 4.10758e-07 ; scaled +LO_ LC_ 1 0.0002123 2.9045e-07 ; scaled +LO LH1 1 3.85500e-04 5.49000e-07 +LO_ LH1 1 0.00027259 3.88202e-07 ; scaled +LO LH1_ 1 0.00027259 3.88202e-07 ; scaled +LO_ LH1_ 1 0.00019275 2.745e-07 ; scaled +LO LH2 1 5.08200e-04 7.85200e-07 +LO_ LH2 1 0.000359352 5.5522e-07 ; scaled +LO LH2_ 1 0.000359352 5.5522e-07 ; scaled +LO_ LH2_ 1 0.0002541 3.926e-07 ; scaled +LO H 1 0.00000e+00 0.00000e+00 +LO_ H 1 0 0 ; scaled +LO H_ 1 0 0 ; scaled +LO_ H_ 1 0 0 ; scaled +LO LP 1 5.81300e-04 7.89000e-07 +LO_ LP 1 0.000411041 5.57907e-07 ; scaled +LO LP_ 1 0.000411041 5.57907e-07 ; scaled +LO_ LP_ 1 0.00029065 3.945e-07 ; scaled +LO LOS 1 3.07500e-04 2.15300e-07 +LO_ LOS 1 0.000217435 1.5224e-07 ; scaled +LO LOS_ 1 0.000217435 1.5224e-07 ; scaled +LO_ LOS_ 1 0.00015375 1.0765e-07 ; scaled +LO LP2 1 4.65700e-04 7.50000e-07 +LO_ LP2 1 0.0003293 5.3033e-07 ; scaled +LO LP2_ 1 0.0003293 5.3033e-07 ; scaled +LO_ LP2_ 1 0.00023285 3.75e-07 ; scaled +LO LP3 1 5.69000e-04 9.16800e-07 +LO_ LP3 1 0.000402344 6.48275e-07 ; scaled +LO LP3_ 1 0.000402344 6.48275e-07 ; scaled +LO_ LP3_ 1 0.0002845 4.584e-07 ; scaled +LO LC3 1 5.87600e-04 9.46600e-07 +LO_ LC3 1 0.000415496 6.69347e-07 ; scaled +LO LC3_ 1 0.000415496 6.69347e-07 ; scaled +LO_ LC3_ 1 0.0002938 4.733e-07 ; scaled +LO LC2 1 4.68500e-04 6.66800e-07 +LO_ LC2 1 0.00033128 4.71499e-07 ; scaled +LO LC2_ 1 0.00033128 4.71499e-07 ; scaled +LO_ LC2_ 1 0.00023425 3.334e-07 ; scaled +LOM LOM 1 2.95200e-04 1.98700e-07 +LOM_ LOM 1 0.000208738 1.40502e-07 ; scaled +LOM LOM_ 1 0.000208738 1.40502e-07 ; scaled +LOM_ LOM_ 1 0.0001476 9.935e-08 ; scaled +LOM OW 1 3.12800e-04 2.58400e-07 +LOM_ OW 1 0.000221183 1.82716e-07 ; scaled +LOM OW_ 1 0.000221183 1.82716e-07 ; scaled +LOM_ OW_ 1 0.0001564 1.292e-07 ; scaled +LOM LNL 1 3.51800e-04 3.13300e-07 +LOM_ LNL 1 0.00024876 2.21537e-07 ; scaled +LOM LNL_ 1 0.00024876 2.21537e-07 ; scaled +LOM_ LNL_ 1 0.0001759 1.5665e-07 ; scaled +LOM LC 1 4.24600e-04 5.80900e-07 +LOM_ LC 1 0.000300238 4.10758e-07 ; scaled +LOM LC_ 1 0.000300238 4.10758e-07 ; scaled +LOM_ LC_ 1 0.0002123 2.9045e-07 ; scaled +LOM LH1 1 3.85500e-04 5.49000e-07 +LOM_ LH1 1 0.00027259 3.88202e-07 ; scaled +LOM LH1_ 1 0.00027259 3.88202e-07 ; scaled +LOM_ LH1_ 1 0.00019275 2.745e-07 ; scaled +LOM LH2 1 5.08200e-04 7.85200e-07 +LOM_ LH2 1 0.000359352 5.5522e-07 ; scaled +LOM LH2_ 1 0.000359352 5.5522e-07 ; scaled +LOM_ LH2_ 1 0.0002541 3.926e-07 ; scaled +LOM H 1 0.00000e+00 0.00000e+00 +LOM_ H 1 0 0 ; scaled +LOM H_ 1 0 0 ; scaled +LOM_ H_ 1 0 0 ; scaled +LOM LP 1 5.81300e-04 7.89000e-07 +LOM_ LP 1 0.000411041 5.57907e-07 ; scaled +LOM LP_ 1 0.000411041 5.57907e-07 ; scaled +LOM_ LP_ 1 0.00029065 3.945e-07 ; scaled +LOM LOS 1 3.07500e-04 2.15300e-07 +LOM_ LOS 1 0.000217435 1.5224e-07 ; scaled +LOM LOS_ 1 0.000217435 1.5224e-07 ; scaled +LOM_ LOS_ 1 0.00015375 1.0765e-07 ; scaled +LOM LP2 1 4.65700e-04 7.50000e-07 +LOM_ LP2 1 0.0003293 5.3033e-07 ; scaled +LOM LP2_ 1 0.0003293 5.3033e-07 ; scaled +LOM_ LP2_ 1 0.00023285 3.75e-07 ; scaled +LOM LP3 1 5.69000e-04 9.16800e-07 +LOM_ LP3 1 0.000402344 6.48275e-07 ; scaled +LOM LP3_ 1 0.000402344 6.48275e-07 ; scaled +LOM_ LP3_ 1 0.0002845 4.584e-07 ; scaled +LOM LC3 1 5.87600e-04 9.46600e-07 +LOM_ LC3 1 0.000415496 6.69347e-07 ; scaled +LOM LC3_ 1 0.000415496 6.69347e-07 ; scaled +LOM_ LC3_ 1 0.0002938 4.733e-07 ; scaled +LOM LC2 1 4.68500e-04 6.66800e-07 +LOM_ LC2 1 0.00033128 4.71499e-07 ; scaled +LOM LC2_ 1 0.00033128 4.71499e-07 ; scaled +LOM_ LC2_ 1 0.00023425 3.334e-07 ; scaled +; This line was in the original lipid.itp but it +; overwrites the original [pairtypes] entry of ffG43a1 +; This is probably not desired so it is commented out. +; (note that pairtypes for water oxygens are fairly insignificant) +; OW OW 1 3.31400e-04 3.36000e-07 +OW LNL 1 3.72700e-04 4.07400e-07 +OW_ LNL 1 0.000263539 2.88075e-07 ; scaled +OW LNL_ 1 0.000263539 2.88075e-07 ; scaled +OW_ LNL_ 1 0.00018635 2.037e-07 ; scaled +OW LC 1 4.49800e-04 7.55600e-07 +OW_ LC 1 0.000318057 5.3429e-07 ; scaled +OW LC_ 1 0.000318057 5.3429e-07 ; scaled +OW_ LC_ 1 0.0002249 3.778e-07 ; scaled +OW LH1 1 4.08500e-04 7.14100e-07 +OW_ LH1 1 0.000288853 5.04945e-07 ; scaled +OW LH1_ 1 0.000288853 5.04945e-07 ; scaled +OW_ LH1_ 1 0.00020425 3.5705e-07 ; scaled +OW LH2 1 5.38500e-04 1.02100e-06 +OW_ LH2 1 0.000380777 7.21956e-07 ; scaled +OW LH2_ 1 0.000380777 7.21956e-07 ; scaled +OW_ LH2_ 1 0.00026925 5.105e-07 ; scaled +OW H 1 0.00000e+00 0.00000e+00 +OW_ H 1 0 0 ; scaled +OW H_ 1 0 0 ; scaled +OW_ H_ 1 0 0 ; scaled +OW LP 1 6.15900e-04 1.02600e-06 +OW_ LP 1 0.000435507 7.25492e-07 ; scaled +OW LP_ 1 0.000435507 7.25492e-07 ; scaled +OW_ LP_ 1 0.00030795 5.13e-07 ; scaled +OW LOS 1 3.25800e-04 2.80100e-07 +OW_ LOS 1 0.000230375 1.98061e-07 ; scaled +OW LOS_ 1 0.000230375 1.98061e-07 ; scaled +OW_ LOS_ 1 0.0001629 1.4005e-07 ; scaled +OW LP2 1 4.93400e-04 9.75400e-07 +OW_ LP2 1 0.000348886 6.89712e-07 ; scaled +OW LP2_ 1 0.000348886 6.89712e-07 ; scaled +OW_ LP2_ 1 0.0002467 4.877e-07 ; scaled +OW LP3 1 6.02900e-04 1.19200e-06 +OW_ LP3 1 0.000426315 8.42871e-07 ; scaled +OW LP3_ 1 0.000426315 8.42871e-07 ; scaled +OW_ LP3_ 1 0.00030145 5.96e-07 ; scaled +OW LC3 1 6.22600e-04 1.23100e-06 +OW_ LC3 1 0.000440245 8.70448e-07 ; scaled +OW LC3_ 1 0.000440245 8.70448e-07 ; scaled +OW_ LC3_ 1 0.0003113 6.155e-07 ; scaled +OW LC2 1 4.96400e-04 8.67300e-07 +OW_ LC2 1 0.000351008 6.13274e-07 ; scaled +OW LC2_ 1 0.000351008 6.13274e-07 ; scaled +OW_ LC2_ 1 0.0002482 4.3365e-07 ; scaled +LNL LNL 1 4.19200e-04 4.94000e-07 +LNL_ LNL 1 0.000296419 3.49311e-07 ; scaled +LNL LNL_ 1 0.000296419 3.49311e-07 ; scaled +LNL_ LNL_ 1 0.0002096 2.47e-07 ; scaled +LNL LC 1 5.05900e-04 9.16100e-07 +LNL_ LC 1 0.000357725 6.47781e-07 ; scaled +LNL LC_ 1 0.000357725 6.47781e-07 ; scaled +LNL_ LC_ 1 0.00025295 4.5805e-07 ; scaled +LNL LH1 1 4.59400e-04 8.65700e-07 +LNL_ LH1 1 0.000324845 6.12142e-07 ; scaled +LNL LH1_ 1 0.000324845 6.12142e-07 ; scaled +LNL_ LH1_ 1 0.0002297 4.3285e-07 ; scaled +LNL LH2 1 6.05600e-04 1.23800e-06 +LNL_ LH2 1 0.000428224 8.75398e-07 ; scaled +LNL LH2_ 1 0.000428224 8.75398e-07 ; scaled +LNL_ LH2_ 1 0.0003028 6.19e-07 ; scaled +LNL H 1 0.00000e+00 0.00000e+00 +LNL_ H 1 0 0 ; scaled +LNL H_ 1 0 0 ; scaled +LNL_ H_ 1 0 0 ; scaled +LNL LP 1 6.92700e-04 1.24400e-06 +LNL_ LP 1 0.000489813 8.79641e-07 ; scaled +LNL LP_ 1 0.000489813 8.79641e-07 ; scaled +LNL_ LP_ 1 0.00034635 6.22e-07 ; scaled +LNL LOS 1 3.66500e-04 3.39600e-07 +LNL_ LOS 1 0.000259155 2.40133e-07 ; scaled +LNL LOS_ 1 0.000259155 2.40133e-07 ; scaled +LNL_ LOS_ 1 0.00018325 1.698e-07 ; scaled +LNL LP2 1 5.54900e-04 1.18300e-06 +LNL_ LP2 1 0.000392374 8.36507e-07 ; scaled +LNL LP2_ 1 0.000392374 8.36507e-07 ; scaled +LNL_ LP2_ 1 0.00027745 5.915e-07 ; scaled +LNL LP3 1 6.78100e-04 1.44600e-06 +LNL_ LP3 1 0.000479489 1.02248e-06 ; scaled +LNL LP3_ 1 0.000479489 1.02248e-06 ; scaled +LNL_ LP3_ 1 0.00033905 7.23e-07 ; scaled +LNL LC3 1 7.00300e-04 1.49300e-06 +LNL_ LC3 1 0.000495187 1.05571e-06 ; scaled +LNL LC3_ 1 0.000495187 1.05571e-06 ; scaled +LNL_ LC3_ 1 0.00035015 7.465e-07 ; scaled +LNL LC2 1 5.58300e-04 1.05100e-06 +LNL_ LC2 1 0.000394778 7.43169e-07 ; scaled +LNL LC2_ 1 0.000394778 7.43169e-07 ; scaled +LNL_ LC2_ 1 0.00027915 5.255e-07 ; scaled +LC LC 1 6.10600e-04 1.69900e-06 +LC_ LC 1 0.000431759 1.20137e-06 ; scaled +LC LC_ 1 0.000431759 1.20137e-06 ; scaled +LC_ LC_ 1 0.0003053 8.495e-07 ; scaled +LC LH1 1 5.54500e-04 1.60500e-06 +LC_ LH1 1 0.000392091 1.13491e-06 ; scaled +LC LH1_ 1 0.000392091 1.13491e-06 ; scaled +LC_ LH1_ 1 0.00027725 8.025e-07 ; scaled +LC LH2 1 7.30800e-04 2.29600e-06 +LC_ LH2 1 0.000516754 1.62352e-06 ; scaled +LC LH2_ 1 0.000516754 1.62352e-06 ; scaled +LC_ LH2_ 1 0.0003654 1.148e-06 ; scaled +LC H 1 0.00000e+00 0.00000e+00 +LC_ H 1 0 0 ; scaled +LC H_ 1 0 0 ; scaled +LC_ H_ 1 0 0 ; scaled +LC LP 1 8.36000e-04 2.30700e-06 +LC_ LP 1 0.000591141 1.6313e-06 ; scaled +LC LP_ 1 0.000591141 1.6313e-06 ; scaled +LC_ LP_ 1 0.000418 1.1535e-06 ; scaled +LC LOS 1 4.42200e-04 6.29700e-07 +LC_ LOS 1 0.000312683 4.45265e-07 ; scaled +LC LOS_ 1 0.000312683 4.45265e-07 ; scaled +LC_ LOS_ 1 0.0002211 3.1485e-07 ; scaled +LC LP2 1 6.69700e-04 2.19300e-06 +LC_ LP2 1 0.000473549 1.55069e-06 ; scaled +LC LP2_ 1 0.000473549 1.55069e-06 ; scaled +LC_ LP2_ 1 0.00033485 1.0965e-06 ; scaled +LC LP3 1 8.18300e-04 2.68100e-06 +LC_ LP3 1 0.000578625 1.89575e-06 ; scaled +LC LP3_ 1 0.000578625 1.89575e-06 ; scaled +LC_ LP3_ 1 0.00040915 1.3405e-06 ; scaled +LC LC3 1 8.45100e-04 2.76800e-06 +LC_ LC3 1 0.000597576 1.95727e-06 ; scaled +LC LC3_ 1 0.000597576 1.95727e-06 ; scaled +LC_ LC3_ 1 0.00042255 1.384e-06 ; scaled +LC LC2 1 6.73700e-04 1.95000e-06 +LC_ LC2 1 0.000476378 1.37886e-06 ; scaled +LC LC2_ 1 0.000476378 1.37886e-06 ; scaled +LC_ LC2_ 1 0.00033685 9.75e-07 ; scaled +LH1 LH1 1 5.03500e-04 1.51700e-06 +LH1_ LH1 1 0.000356028 1.07268e-06 ; scaled +LH1 LH1_ 1 0.000356028 1.07268e-06 ; scaled +LH1_ LH1_ 1 0.00025175 7.585e-07 ; scaled +LH1 LH2 1 6.63700e-04 2.17000e-06 +LH1_ LH2 1 0.000469307 1.53442e-06 ; scaled +LH1 LH2_ 1 0.000469307 1.53442e-06 ; scaled +LH1_ LH2_ 1 0.00033185 1.085e-06 ; scaled +LH1 H 1 0.00000e+00 0.00000e+00 +LH1_ H 1 0 0 ; scaled +LH1 H_ 1 0 0 ; scaled +LH1_ H_ 1 0 0 ; scaled +LH1 LP 1 7.59200e-04 2.18000e-06 +LH1_ LP 1 0.000536835 1.54149e-06 ; scaled +LH1 LP_ 1 0.000536835 1.54149e-06 ; scaled +LH1_ LP_ 1 0.0003796 1.09e-06 ; scaled +LH1 LOS 1 4.01600e-04 5.95100e-07 +LH1_ LOS 1 0.000283974 4.20799e-07 ; scaled +LH1 LOS_ 1 0.000283974 4.20799e-07 ; scaled +LH1_ LOS_ 1 0.0002008 2.9755e-07 ; scaled +LH1 LP2 1 6.08200e-04 2.07300e-06 +LH1_ LP2 1 0.000430062 1.46583e-06 ; scaled +LH1 LP2_ 1 0.000430062 1.46583e-06 ; scaled +LH1_ LP2_ 1 0.0003041 1.0365e-06 ; scaled +LH1 LP3 1 7.43100e-04 2.53400e-06 +LH1_ LP3 1 0.000525451 1.79181e-06 ; scaled +LH1 LP3_ 1 0.000525451 1.79181e-06 ; scaled +LH1_ LP3_ 1 0.00037155 1.267e-06 ; scaled +LH1 LC3 1 7.67400e-04 2.61600e-06 +LH1_ LC3 1 0.000542634 1.84979e-06 ; scaled +LH1 LC3_ 1 0.000542634 1.84979e-06 ; scaled +LH1_ LC3_ 1 0.0003837 1.308e-06 ; scaled +LH1 LC2 1 6.11800e-04 1.84300e-06 +LH1_ LC2 1 0.000432608 1.3032e-06 ; scaled +LH1 LC2_ 1 0.000432608 1.3032e-06 ; scaled +LH1_ LC2_ 1 0.0003059 9.215e-07 ; scaled +LH2 LH2 1 8.74800e-04 3.10400e-06 +LH2_ LH2 1 0.000618577 2.19486e-06 ; scaled +LH2 LH2_ 1 0.000618577 2.19486e-06 ; scaled +LH2_ LH2_ 1 0.0004374 1.552e-06 ; scaled +LH2 H 1 0.00000e+00 0.00000e+00 +LH2_ H 1 0 0 ; scaled +LH2 H_ 1 0 0 ; scaled +LH2_ H_ 1 0 0 ; scaled +LH2 LP 1 1.00100e-03 3.11900e-06 +LH2_ LP 1 0.000707814 2.20547e-06 ; scaled +LH2 LP_ 1 0.000707814 2.20547e-06 ; scaled +LH2_ LP_ 1 0.0005005 1.5595e-06 ; scaled +LH2 LOS 1 5.29400e-04 8.51200e-07 +LH2_ LOS 1 0.000374342 6.01889e-07 ; scaled +LH2 LOS_ 1 0.000374342 6.01889e-07 ; scaled +LH2_ LOS_ 1 0.0002647 4.256e-07 ; scaled +LH2 LP2 1 8.01600e-04 2.96400e-06 +LH2_ LP2 1 0.000566817 2.09586e-06 ; scaled +LH2 LP2_ 1 0.000566817 2.09586e-06 ; scaled +LH2_ LP2_ 1 0.0004008 1.482e-06 ; scaled +LH2 LP3 1 9.79500e-04 3.62400e-06 +LH2_ LP3 1 0.000692611 2.56255e-06 ; scaled +LH2 LP3_ 1 0.000692611 2.56255e-06 ; scaled +LH2_ LP3_ 1 0.00048975 1.812e-06 ; scaled +LH2 LC3 1 1.01200e-03 3.74200e-06 +LH2_ LC3 1 0.000715592 2.64599e-06 ; scaled +LH2 LC3_ 1 0.000715592 2.64599e-06 ; scaled +LH2_ LC3_ 1 0.000506 1.871e-06 ; scaled +LH2 LC2 1 8.06500e-04 2.63600e-06 +LH2_ LC2 1 0.000570282 1.86393e-06 ; scaled +LH2 LC2_ 1 0.000570282 1.86393e-06 ; scaled +LH2_ LC2_ 1 0.00040325 1.318e-06 ; scaled +H H 1 0.00000e+00 0.00000e+00 +H_ H 1 0 0 ; scaled +H H_ 1 0 0 ; scaled +H_ H_ 1 0 0 ; scaled +H LP 1 0.00000e+00 0.00000e+00 +H_ LP 1 0 0 ; scaled +H LP_ 1 0 0 ; scaled +H_ LP_ 1 0 0 ; scaled +H LOS 1 0.00000e+00 0.00000e+00 +H_ LOS 1 0 0 ; scaled +H LOS_ 1 0 0 ; scaled +H_ LOS_ 1 0 0 ; scaled +H LP2 1 0.00000e+00 0.00000e+00 +H_ LP2 1 0 0 ; scaled +H LP2_ 1 0 0 ; scaled +H_ LP2_ 1 0 0 ; scaled +H LP3 1 0.00000e+00 0.00000e+00 +H_ LP3 1 0 0 ; scaled +H LP3_ 1 0 0 ; scaled +H_ LP3_ 1 0 0 ; scaled +H LC3 1 0.00000e+00 0.00000e+00 +H_ LC3 1 0 0 ; scaled +H LC3_ 1 0 0 ; scaled +H_ LC3_ 1 0 0 ; scaled +H LC2 1 0.00000e+00 0.00000e+00 +H_ LC2 1 0 0 ; scaled +H LC2_ 1 0 0 ; scaled +H_ LC2_ 1 0 0 ; scaled +LP LP 1 1.14500e-03 3.13300e-06 +LP_ LP 1 0.000809637 2.21537e-06 ; scaled +LP LP_ 1 0.000809637 2.21537e-06 ; scaled +LP_ LP_ 1 0.0005725 1.5665e-06 ; scaled +LP LOS 1 6.05500e-04 8.55200e-07 +LP_ LOS 1 0.000428153 6.04718e-07 ; scaled +LP LOS_ 1 0.000428153 6.04718e-07 ; scaled +LP_ LOS_ 1 0.00030275 4.276e-07 ; scaled +LP LP2 1 9.16900e-04 2.97800e-06 +LP_ LP2 1 0.000648346 2.10576e-06 ; scaled +LP LP2_ 1 0.000648346 2.10576e-06 ; scaled +LP_ LP2_ 1 0.00045845 1.489e-06 ; scaled +LP LP3 1 1.12000e-03 3.64100e-06 +LP_ LP3 1 0.00079196 2.57458e-06 ; scaled +LP LP3_ 1 0.00079196 2.57458e-06 ; scaled +LP_ LP3_ 1 0.00056 1.8205e-06 ; scaled +LP LC3 1 1.15700e-03 3.76000e-06 +LP_ LC3 1 0.000818123 2.65872e-06 ; scaled +LP LC3_ 1 0.000818123 2.65872e-06 ; scaled +LP_ LC3_ 1 0.0005785 1.88e-06 ; scaled +LP LC2 1 9.22500e-04 2.64800e-06 +LP_ LC2 1 0.000652306 1.87242e-06 ; scaled +LP LC2_ 1 0.000652306 1.87242e-06 ; scaled +LP_ LC2_ 1 0.00046125 1.324e-06 ; scaled +LOS LOS 1 3.20300e-04 2.33400e-07 +LOS_ LOS 1 0.000226486 1.65039e-07 ; scaled +LOS LOS_ 1 0.000226486 1.65039e-07 ; scaled +LOS_ LOS_ 1 0.00016015 1.167e-07 ; scaled +LOS LP2 1 4.85100e-04 8.12900e-07 +LOS_ LP2 1 0.000343017 5.74807e-07 ; scaled +LOS LP2_ 1 0.000343017 5.74807e-07 ; scaled +LOS_ LP2_ 1 0.00024255 4.0645e-07 ; scaled +LOS LP3 1 5.92700e-04 9.93800e-07 +LOS_ LP3 1 0.000419102 7.02723e-07 ; scaled +LOS LP3_ 1 0.000419102 7.02723e-07 ; scaled +LOS_ LP3_ 1 0.00029635 4.969e-07 ; scaled +LOS LC3 1 6.12100e-04 1.02600e-06 +LOS_ LC3 1 0.00043282 7.25492e-07 ; scaled +LOS LC3_ 1 0.00043282 7.25492e-07 ; scaled +LOS_ LC3_ 1 0.00030605 5.13e-07 ; scaled +LOS LC2 1 4.88000e-04 7.22800e-07 +LOS_ LC2 1 0.000345068 5.11097e-07 ; scaled +LOS LC2_ 1 0.000345068 5.11097e-07 ; scaled +LOS_ LC2_ 1 0.000244 3.614e-07 ; scaled +LP2 LP2 1 7.34600e-04 2.83100e-06 +LP2_ LP2 1 0.000519441 2.00182e-06 ; scaled +LP2 LP2_ 1 0.000519441 2.00182e-06 ; scaled +LP2_ LP2_ 1 0.0003673 1.4155e-06 ; scaled +LP2 LP3 1 8.97500e-04 3.46100e-06 +LP2_ LP3 1 0.000634628 2.4473e-06 ; scaled +LP2 LP3_ 1 0.000634628 2.4473e-06 ; scaled +LP2_ LP3_ 1 0.00044875 1.7305e-06 ; scaled +LP2 LC3 1 9.26900e-04 3.57400e-06 +LP2_ LC3 1 0.000655417 2.5272e-06 ; scaled +LP2 LC3_ 1 0.000655417 2.5272e-06 ; scaled +LP2_ LC3_ 1 0.00046345 1.787e-06 ; scaled +LP2 LC2 1 7.39000e-04 2.51700e-06 +LP2_ LC2 1 0.000522552 1.77979e-06 ; scaled +LP2 LC2_ 1 0.000522552 1.77979e-06 ; scaled +LP2_ LC2_ 1 0.0003695 1.2585e-06 ; scaled +LP3 LP3 1 1.09700e-03 4.23100e-06 +LP3_ LP3 1 0.000775696 2.99177e-06 ; scaled +LP3 LP3_ 1 0.000775696 2.99177e-06 ; scaled +LP3_ LP3_ 1 0.0005485 2.1155e-06 ; scaled +LP3 LC3 1 1.13300e-03 4.36900e-06 +LP3_ LC3 1 0.000801152 3.08935e-06 ; scaled +LP3 LC3_ 1 0.000801152 3.08935e-06 ; scaled +LP3_ LC3_ 1 0.0005665 2.1845e-06 ; scaled +LP3 LC2 1 9.03000e-04 3.07700e-06 +LP3_ LC2 1 0.000638517 2.17577e-06 ; scaled +LP3 LC2_ 1 0.000638517 2.17577e-06 ; scaled +LP3_ LC2_ 1 0.0004515 1.5385e-06 ; scaled +LC3 LC3 1 1.17000e-03 4.51100e-06 +LC3_ LC3 1 0.000827315 3.18976e-06 ; scaled +LC3 LC3_ 1 0.000827315 3.18976e-06 ; scaled +LC3_ LC3_ 1 0.000585 2.2555e-06 ; scaled +LC3 LC2 1 9.32500e-04 3.17700e-06 +LC3_ LC2 1 0.000659377 2.24648e-06 ; scaled +LC3 LC2_ 1 0.000659377 2.24648e-06 ; scaled +LC3_ LC2_ 1 0.00046625 1.5885e-06 ; scaled +LC2 LC2 1 7.43500e-04 2.23800e-06 +LC2_ LC2 1 0.000525734 1.5825e-06 ; scaled +LC2 LC2_ 1 0.000525734 1.5825e-06 ; scaled +LC2_ LC2_ 1 0.00037175 1.119e-06 ; scaled + +[ dihedraltypes ] +LP2 LP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 +LH2 LH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 + + +; +; PVPE (1-palmitoyl 2-cis-vaccenate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPE rtp PVPE q 0.0 + 1 H 1 PVPE H1 1 0.4 1.008 + 2 H 1 PVPE H2 1 0.4 1.008 + 3 H 1 PVPE H3 1 0.4 1.008 + 4 NL 1 PVPE N4 1 -0.5 14.0067 + 5 CH2 1 PVPE C5 1 0.3 14.027 + 6 CH2 1 PVPE C6 2 0.4 14.027 + 7 OA 1 PVPE O7 2 -0.8 15.9994 + 8 P 1 PVPE P8 2 1.7 30.9738 + 9 OM 1 PVPE O9 2 -0.8 15.9994 + 10 OM 1 PVPE O10 2 -0.8 15.9994 + 11 OA 1 PVPE O11 2 -0.7 15.9994 + 12 CH2 1 PVPE C12 3 0.4 14.027 + 13 CH1 1 PVPE C13 3 0.3 13.019 + 14 OE 1 PVPE O14 3 -0.7 15.9994 + 15 CH0 1 PVPE C15 3 0.7 12.011 + 16 O 1 PVPE O16 3 -0.7 15.9994 + 17 CH2 1 PVPE C17 4 0 14.027 + 18 CH2 1 PVPE C18 4 0 14.027 + 19 CH2 1 PVPE C19 5 0 14.027 + 20 CH2 1 PVPE C20 5 0 14.027 + 21 CH2 1 PVPE C21 6 0 14.027 + 22 CH2 1 PVPE C22 6 0 14.027 + 23 CH2 1 PVPE C23 7 0 14.027 + 24 CH2 1 PVPE C24 7 0 14.027 + 25 CH2 1 PVPE C25 8 0 14.027 + 26 CR1 1 PVPE C26 8 0 13.019 + 27 CR1 1 PVPE C27 9 0 13.019 + 28 CH2 1 PVPE C28 9 0 14.027 + 29 CH2 1 PVPE C29 10 0 14.027 + 30 CH2 1 PVPE C30 10 0 14.027 + 31 CH2 1 PVPE C31 11 0 14.027 + 32 CH2 1 PVPE CA1 11 0 14.027 + 33 CH3 1 PVPE CA2 12 0 15.035 + 34 CH2 1 PVPE C32 13 0.5 14.027 + 35 OE 1 PVPE O33 13 -0.7 15.9994 + 36 CH0 1 PVPE C34 13 0.8 12.011 + 37 O 1 PVPE O35 13 -0.6 15.9994 + 38 CH2 1 PVPE C36 14 0 14.027 + 39 CH2 1 PVPE C37 14 0 14.027 + 40 CH2 1 PVPE C38 15 0 14.027 + 41 CH2 1 PVPE C39 15 0 14.027 + 42 CH2 1 PVPE C40 16 0 14.027 + 43 CH2 1 PVPE C41 16 0 14.027 + 44 CH2 1 PVPE C42 17 0 14.027 + 45 CH2 1 PVPE C43 17 0 14.027 + 46 CH2 1 PVPE C44 18 0 14.027 + 47 CH2 1 PVPE C45 18 0 14.027 + 48 CH2 1 PVPE C46 19 0 14.027 + 49 CH2 1 PVPE C47 19 0 14.027 + 50 CH2 1 PVPE C48 20 0 14.027 + 51 CH2 1 PVPE C49 20 0 14.027 + 52 CH3 1 PVPE C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +; +; double bond parameters below +; +; 23 24 25 26 1 0 3.350 1 +; 23 24 25 26 1 180 1.660 2 +; 23 24 25 26 1 0 7.333 3 +; 24 25 26 27 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 26 27 28 29 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 27 28 29 30 1 0 3.350 1 +; 27 28 29 30 1 180 1.660 2 +; 27 28 29 30 1 0 7.333 3 +; +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 1 6 +26 27 28 29 1 0.000 1 6 +27 28 29 30 1 0.000 5.92 3 +; +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +25 26 27 28 2 0.0 167.42309 +36 35 38 37 2 0.0 167.42309 +; +; D-PVPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPG rtp PVPG q -1.0 + 1 H 1 PVPG H0 1 0.417 1.008 + 2 OA 1 PVPG O1 1 -0.574 15.9994 + 3 CH2 1 PVPG C2 1 0.157 14.027 + 4 CH1 1 PVPG C3 2 0.157 13.019 + 5 OA 1 PVPG O4 2 -0.574 15.9994 + 6 H 1 PVPG H5 2 0.417 1.008 + 7 CH2 1 PVPG C6 3 0.4 14.027 + 8 OA 1 PVPG O7 3 -0.8 15.9994 + 9 P 1 PVPG P8 3 1.7 30.9738 + 10 OM 1 PVPG O9 3 -0.8 15.9994 + 11 OM 1 PVPG O10 3 -0.8 15.9994 + 12 OA 1 PVPG O11 3 -0.7 15.9994 + 13 CH2 1 PVPG C12 4 0.4 14.027 + 14 CH1 1 PVPG C13 4 0.3 13.019 + 15 OE 1 PVPG O14 4 -0.7 15.9994 + 16 CH0 1 PVPG C15 4 0.7 12.011 + 17 O 1 PVPG O16 4 -0.7 15.9994 + 18 CH2 1 PVPG C17 5 0 14.027 + 19 CH2 1 PVPG C18 5 0 14.027 + 20 CH2 1 PVPG C19 6 0 14.027 + 21 CH2 1 PVPG C20 6 0 14.027 + 22 CH2 1 PVPG C21 7 0 14.027 + 23 CH2 1 PVPG C22 7 0 14.027 + 24 CH2 1 PVPG C23 8 0 14.027 + 25 CH2 1 PVPG C24 8 0 14.027 + 26 CH2 1 PVPG C25 9 0 14.027 + 27 CR1 1 PVPG C26 9 0 13.019 + 28 CR1 1 PVPG C27 10 0 13.019 + 29 CH2 1 PVPG C28 10 0 14.027 + 30 CH2 1 PVPG C29 11 0 14.027 + 31 CH2 1 PVPG C30 11 0 14.027 + 32 CH2 1 PVPG C31 12 0 14.027 + 33 CH2 1 PVPG CA1 12 0 14.027 + 34 CH3 1 PVPG CA2 13 0 15.035 + 35 CH2 1 PVPG C32 14 0.5 14.027 + 36 OE 1 PVPG O33 14 -0.7 15.9994 + 37 CH0 1 PVPG C34 14 0.8 12.011 + 38 O 1 PVPG O35 14 -0.6 15.9994 + 39 CH2 1 PVPG C36 15 0 14.027 + 40 CH2 1 PVPG C37 15 0 14.027 + 41 CH2 1 PVPG C38 16 0 14.027 + 42 CH2 1 PVPG C39 16 0 14.027 + 43 CH2 1 PVPG C40 17 0 14.027 + 44 CH2 1 PVPG C41 17 0 14.027 + 45 CH2 1 PVPG C42 18 0 14.027 + 46 CH2 1 PVPG C43 18 0 14.027 + 47 CH2 1 PVPG C44 19 0 14.027 + 48 CH2 1 PVPG C45 19 0 14.027 + 49 CH2 1 PVPG C46 20 0 14.027 + 50 CH2 1 PVPG C47 20 0 14.027 + 51 CH2 1 PVPG C48 21 0 14.027 + 52 CH2 1 PVPG C49 21 0 14.027 + 53 CH3 1 PVPG C50 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 ; double bond + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 +; +; No pair around double bond +; +; 26 29 1 +; + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 120.00 560.00 ; double bond + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +; +; double bond parameters below +; +24 25 26 27 1 0 3.35 1 +24 25 26 27 1 180 1.66 2 +24 25 26 27 1 0 7.333 3 +25 26 27 28 3 2.885 4.17 7.8 4.4 0 0 +27 28 29 30 3 2.885 4.17 7.8 4.4 0 0 +28 29 30 31 1 0 3.35 1 +28 29 30 31 1 180 1.66 2 +28 29 30 31 1 0 7.333 3 +; +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 1 6 +27 28 29 30 1 0.000 1 6 +28 29 30 31 1 0.000 5.92 3 +; +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +14 35 36 37 1 0.000 3.77 3 +35 36 37 39 1 180.000 24 2 +36 37 39 40 1 0.000 1 6 +37 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +26 27 28 29 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 + +; +; POPC (1-palmitoyl 2-cis-oleate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPC rtp POPC q 0.0 +1 CH3_ 1 POPC C1 1 0.282843 15.035 ; qtot 0.4 +2 CH3_ 1 POPC C2 1 0.282843 15.035 ; qtot 0.8 +3 CH3_ 1 POPC C3 1 0.282843 15.035 ; qtot 1.2 +4 NL_ 1 POPC N4 1 -0.353553 14.0067 ; qtot 0.7 +5 CH2_ 1 POPC C5 1 0.212132 14.027 ; qtot 1 +6 CH2_ 1 POPC C6 2 0.282843 14.027 ; qtot 1.4 +7 OA_ 1 POPC O7 2 -0.565685 15.9994 ; qtot 0.6 +8 P_ 1 POPC P8 2 1.20208 30.9738 ; qtot 2.3 +9 OM_ 1 POPC O9 2 -0.565685 15.9994 ; qtot 1.5 +10 OM_ 1 POPC O10 2 -0.565685 15.9994 ; qtot 0.7 +11 OA_ 1 POPC O11 2 -0.494975 15.9994 ; qtot 0 +12 CH2_ 1 POPC C12 3 0.282843 14.027 ; qtot 0.4 +13 CH1_ 1 POPC C13 3 0.212132 13.019 ; qtot 0.7 +14 OE_ 1 POPC O14 3 -0.494975 15.9994 ; qtot 0 +15 CH0_ 1 POPC C15 3 0.494975 12.011 ; qtot 0.7 +16 O_ 1 POPC O16 3 -0.494975 15.9994 ; qtot 0 +17 CH2_ 1 POPC C17 4 0 14.027 ; qtot 0 +18 CH2_ 1 POPC C18 4 0 14.027 ; qtot 0 +19 CH2_ 1 POPC C19 5 0 14.027 ; qtot 0 +20 CH2_ 1 POPC C20 5 0 14.027 ; qtot 0 +21 CH2_ 1 POPC C21 6 0 14.027 ; qtot 0 +22 CH2_ 1 POPC C22 6 0 14.027 ; qtot 0 +23 CH2_ 1 POPC C23 7 0 14.027 ; qtot 0 +24 CR1_ 1 POPC C24 7 0 13.019 ; qtot 0 ; double bond +25 CR1_ 1 POPC C25 8 0 13.019 ; qtot 0 ; double bond +26 CH2_ 1 POPC C26 8 0 14.027 ; qtot 0 +27 CH2_ 1 POPC C27 9 0 14.027 ; qtot 0 +28 CH2_ 1 POPC C28 9 0 14.027 ; qtot 0 +29 CH2_ 1 POPC C29 10 0 14.027 ; qtot 0 +30 CH2_ 1 POPC C30 10 0 14.027 ; qtot 0 +31 CH2_ 1 POPC C31 11 0 14.027 ; qtot 0 +32 CH2_ 1 POPC CA1 11 0 14.027 ; qtot 0 +33 CH3_ 1 POPC CA2 12 0 15.035 ; qtot 0 +34 CH2_ 1 POPC C32 13 0.353553 14.027 ; qtot 0.5 +35 OE_ 1 POPC O33 13 -0.494975 15.9994 ; qtot -0.2 +36 CH0_ 1 POPC C34 13 0.565685 12.011 ; qtot 0.6 +37 O_ 1 POPC O35 13 -0.424264 15.9994 ; qtot 0 +38 CH2_ 1 POPC C36 14 0 14.027 ; qtot 0 +39 CH2_ 1 POPC C37 14 0 14.027 ; qtot 0 +40 CH2_ 1 POPC C38 15 0 14.027 ; qtot 0 +41 CH2_ 1 POPC C39 15 0 14.027 ; qtot 0 +42 CH2_ 1 POPC C40 16 0 14.027 ; qtot 0 +43 CH2_ 1 POPC C41 16 0 14.027 ; qtot 0 +44 CH2_ 1 POPC C42 17 0 14.027 ; qtot 0 +45 CH2_ 1 POPC C43 17 0 14.027 ; qtot 0 +46 CH2_ 1 POPC C44 18 0 14.027 ; qtot 0 +47 CH2_ 1 POPC C45 18 0 14.027 ; qtot 0 +48 CH2_ 1 POPC C46 19 0 14.027 ; qtot 0 +49 CH2_ 1 POPC C47 19 0 14.027 ; qtot 0 +50 CH2_ 1 POPC C48 20 0 14.027 ; qtot 0 +51 CH2_ 1 POPC C49 20 0 14.027 ; qtot 0 +52 CH3_ 1 POPC C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 1.885 3 +4 5 6 7 1 180.000 2.93 1 +4 5 6 7 1 0.000 4.31 3 +5 6 7 8 1 0.000 1.885 3 +6 7 8 11 1 0.000 2.545 2 +6 7 8 11 1 0.000 1.595 3 +7 8 11 12 1 0.000 2.545 2 +7 8 11 12 1 0.000 1.595 3 +8 11 12 13 1 0.000 1.885 3 +11 12 13 34 1 0.000 2.96 3 +12 13 14 15 1 0.000 1.885 3 +12 13 34 35 1 0.000 2.96 3 +13 14 15 17 1 180.000 12 2 +14 15 17 18 1 0.000 0.5 6 +15 17 18 19 1 0.000 2.96 3 +17 18 19 20 1 0.000 2.96 3 +18 19 20 21 1 0.000 2.96 3 +19 20 21 22 1 0.000 2.96 3 +20 21 22 23 1 0.000 2.96 3 + +21 22 23 24 1 0.000 2.96 3 +22 23 24 25 1 0.000 0.5 6 +24 25 26 27 1 0.000 0.5 6 +25 26 27 28 1 0.000 2.96 3 + +26 27 28 29 1 0.000 2.96 3 +27 28 29 30 1 0.000 2.96 3 +28 29 30 31 1 0.000 2.96 3 +29 30 31 32 1 0.000 2.96 3 +30 31 32 33 1 0.000 2.96 3 +13 34 35 36 1 0.000 1.885 3 +34 35 36 38 1 180.000 12 2 +35 36 38 39 1 0.000 0.5 6 +36 38 39 40 1 0.000 2.96 3 +38 39 40 41 1 0.000 2.96 3 +39 40 41 42 1 0.000 2.96 3 +40 41 42 43 1 0.000 2.96 3 +41 42 43 44 1 0.000 2.96 3 +42 43 44 45 1 0.000 2.96 3 +43 44 45 46 1 0.000 2.96 3 +44 45 46 47 1 0.000 2.96 3 +45 46 47 48 1 0.000 2.96 3 +46 47 48 49 1 0.000 2.96 3 +47 48 49 50 1 0.000 2.96 3 +48 49 50 51 1 0.000 2.96 3 +49 50 51 52 1 0.000 2.96 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 167.423085 +15 14 17 16 2 0.0 83.711545 +23 24 25 26 2 0.0 83.711545 ; double bond +36 35 38 37 2 0.0 83.711545 +; +; POPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPE rtp POPE q 0.0 + 1 H 1 POPE H1 1 0.4 1.008 + 2 H 1 POPE H2 1 0.4 1.008 + 3 H 1 POPE H3 1 0.4 1.008 + 4 NL 1 POPE N4 1 -0.5 14.0067 + 5 CH2 1 POPE C5 1 0.3 14.027 + 6 CH2 1 POPE C6 2 0.4 14.027 + 7 OA 1 POPE O7 2 -0.8 15.9994 + 8 P 1 POPE P8 2 1.7 30.9738 + 9 OM 1 POPE O9 2 -0.8 15.9994 + 10 OM 1 POPE O10 2 -0.8 15.9994 + 11 OA 1 POPE O11 2 -0.7 15.9994 + 12 CH2 1 POPE C12 3 0.4 14.027 + 13 CH1 1 POPE C13 3 0.3 13.019 + 14 OE 1 POPE O14 3 -0.7 15.9994 + 15 CH0 1 POPE C15 3 0.7 12.011 + 16 O 1 POPE O16 3 -0.7 15.9994 + 17 CH2 1 POPE C17 4 0 14.027 + 18 CH2 1 POPE C18 4 0 14.027 + 19 CH2 1 POPE C19 5 0 14.027 + 20 CH2 1 POPE C20 5 0 14.027 + 21 CH2 1 POPE C21 6 0 14.027 + 22 CH2 1 POPE C22 6 0 14.027 + 23 CH2 1 POPE C23 7 0 14.027 + 24 CR1 1 POPE C24 7 0 13.019 + 25 CR1 1 POPE C25 8 0 13.019 + 26 CH2 1 POPE C26 8 0 14.027 + 27 CH2 1 POPE C27 9 0 14.027 + 28 CH2 1 POPE C28 9 0 14.027 + 29 CH2 1 POPE C29 10 0 14.027 + 30 CH2 1 POPE C30 10 0 14.027 + 31 CH2 1 POPE C31 11 0 14.027 + 32 CH2 1 POPE CA1 11 0 14.027 + 33 CH3 1 POPE CA2 12 0 15.035 + 34 CH2 1 POPE C32 13 0.5 14.027 + 35 OE 1 POPE O33 13 -0.7 15.9994 + 36 CH0 1 POPE C34 13 0.8 12.011 + 37 O 1 POPE O35 13 -0.6 15.9994 + 38 CH2 1 POPE C36 14 0 14.027 + 39 CH2 1 POPE C37 14 0 14.027 + 40 CH2 1 POPE C38 15 0 14.027 + 41 CH2 1 POPE C39 15 0 14.027 + 42 CH2 1 POPE C40 16 0 14.027 + 43 CH2 1 POPE C41 16 0 14.027 + 44 CH2 1 POPE C42 17 0 14.027 + 45 CH2 1 POPE C43 17 0 14.027 + 46 CH2 1 POPE C44 18 0 14.027 + 47 CH2 1 POPE C45 18 0 14.027 + 48 CH2 1 POPE C46 19 0 14.027 + 49 CH2 1 POPE C47 19 0 14.027 + 50 CH2 1 POPE C48 20 0 14.027 + 51 CH2 1 POPE C49 20 0 14.027 + 52 CH3 1 POPE C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 + +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 1 6 +24 25 26 27 1 0.000 1 6 +25 26 27 28 1 0.000 5.92 3 + +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +23 24 25 26 2 0.0 167.42309 ; double bond +36 35 38 37 2 0.0 167.42309 +; +; D-POPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPG rtp POPG q -1.0 + 1 H 1 POPG H0 1 0.417 1.008 + 2 OA 1 POPG O1 1 -0.574 15.9994 + 3 CH2 1 POPG C2 1 0.157 14.027 + 4 CH1 1 POPG C3 2 0.157 13.019 + 5 OA 1 POPG O4 2 -0.574 15.9994 + 6 H 1 POPG H5 2 0.417 1.008 + 7 CH2 1 POPG C6 3 0.4 14.027 + 8 OA 1 POPG O7 3 -0.8 15.9994 + 9 P 1 POPG P8 3 1.7 30.9738 + 10 OM 1 POPG O9 3 -0.8 15.9994 + 11 OM 1 POPG O10 3 -0.8 15.9994 + 12 OA 1 POPG O11 3 -0.7 15.9994 + 13 CH2 1 POPG C12 4 0.4 14.027 + 14 CH1 1 POPG C13 4 0.3 13.019 + 15 OE 1 POPG O14 4 -0.7 15.9994 + 16 CH0 1 POPG C15 4 0.7 12.011 + 17 O 1 POPG O16 4 -0.7 15.9994 + 18 CH2 1 POPG C17 5 0 14.027 + 19 CH2 1 POPG C18 5 0 14.027 + 20 CH2 1 POPG C19 6 0 14.027 + 21 CH2 1 POPG C20 6 0 14.027 + 22 CH2 1 POPG C21 7 0 14.027 + 23 CH2 1 POPG C22 7 0 14.027 + 24 CH2 1 POPG C23 8 0 14.027 + 25 CR1 1 POPG C24 8 0 13.019 + 26 CR1 1 POPG C25 9 0 13.019 + 27 CH2 1 POPG C26 9 0 14.027 + 28 CH2 1 POPG C27 10 0 14.027 + 29 CH2 1 POPG C28 10 0 14.027 + 30 CH2 1 POPG C29 11 0 14.027 + 31 CH2 1 POPG C30 11 0 14.027 + 32 CH2 1 POPG C31 12 0 14.027 + 33 CH2 1 POPG CA1 12 0 14.027 + 34 CH3 1 POPG CA2 13 0 15.035 + 35 CH2 1 POPG C32 14 0.5 14.027 + 36 OE 1 POPG O33 14 -0.7 15.9994 + 37 CH0 1 POPG C34 14 0.8 12.011 + 38 O 1 POPG O35 14 -0.6 15.9994 + 39 CH2 1 POPG C36 15 0 14.027 + 40 CH2 1 POPG C37 15 0 14.027 + 41 CH2 1 POPG C38 16 0 14.027 + 42 CH2 1 POPG C39 16 0 14.027 + 43 CH2 1 POPG C40 17 0 14.027 + 44 CH2 1 POPG C41 17 0 14.027 + 45 CH2 1 POPG C42 18 0 14.027 + 46 CH2 1 POPG C43 18 0 14.027 + 47 CH2 1 POPG C44 19 0 14.027 + 48 CH2 1 POPG C45 19 0 14.027 + 49 CH2 1 POPG C46 20 0 14.027 + 50 CH2 1 POPG C47 20 0 14.027 + 51 CH2 1 POPG C48 21 0 14.027 + 52 CH2 1 POPG C49 21 0 14.027 + 53 CH3 1 POPG C50 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1330 1.1800e+07 ; double bond + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 +; +; No pair around double bond +; +; 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +; +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 1 6 +25 26 27 28 1 0.000 1 6 +26 27 28 29 1 0.000 5.92 3 +; +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +14 35 36 37 1 0.000 3.77 3 +35 36 37 39 1 180.000 24 2 +36 37 39 40 1 0.000 1 6 +37 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +24 25 26 27 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 + + +; +; CARD cardiolipin (1-palmitoyl, 2- cis-vaccenate, 3-palmitoyl, 4-cis-vaccenate diphosphatidylglycerol) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; This is the R/S/S stereoisomer (as in Rog et al. but not Dahlberg et al.). +; +; This is made from the combination of two PVPG molecules (both in this topology and in E. coli). +; +[ moleculetype ] +; Name nrexcl +CARD 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 CARD rtp CARD q -2.0 + 1 CH3 1 CARD C50' 1 0 15.035 + 2 CH2 1 CARD C49' 2 0 14.027 + 3 CH2 1 CARD C48' 2 0 14.027 + 4 CH2 1 CARD C47' 3 0 14.027 + 5 CH2 1 CARD C46' 3 0 14.027 + 6 CH2 1 CARD C45' 4 0 14.027 + 7 CH2 1 CARD C44' 4 0 14.027 + 8 CH2 1 CARD C43' 5 0 14.027 + 9 CH2 1 CARD C42' 5 0 14.027 + 10 CH2 1 CARD C41' 6 0 14.027 + 11 CH2 1 CARD C40' 6 0 14.027 + 12 CH2 1 CARD C39' 7 0 14.027 + 13 CH2 1 CARD C38' 7 0 14.027 + 14 CH2 1 CARD C37' 8 0 14.027 + 15 CH2 1 CARD C36' 8 0 14.027 + 16 O 1 CARD O35' 9 -0.6 15.9994 + 17 CH0 1 CARD C34' 9 0.8 12.011 + 18 OE 1 CARD O33' 9 -0.7 15.9994 + 19 CH2 1 CARD C32' 9 0.5 14.027 + 20 CH3 1 CARD CA2' 10 0 15.035 + 21 CH2 1 CARD CA1' 11 0 14.027 + 22 CH2 1 CARD C31' 11 0 14.027 + 23 CH2 1 CARD C30' 12 0 14.027 + 24 CH2 1 CARD C29' 12 0 14.027 + 25 CH2 1 CARD C28' 13 0 14.027 + 26 CR1 1 CARD C27' 13 0 13.019 + 27 CR1 1 CARD C26' 14 0 13.019 + 28 CH2 1 CARD C25' 14 0 14.027 + 29 CH2 1 CARD C24' 15 0 14.027 + 30 CH2 1 CARD C23' 15 0 14.027 + 31 CH2 1 CARD C22' 16 0 14.027 + 32 CH2 1 CARD C21' 16 0 14.027 + 33 CH2 1 CARD C20' 17 0 14.027 + 34 CH2 1 CARD C19' 17 0 14.027 + 35 CH2 1 CARD C18' 18 0 14.027 + 36 CH2 1 CARD C17' 18 0 14.027 + 37 O 1 CARD O16' 19 -0.7 15.9994 + 38 CH0 1 CARD C15' 19 0.7 12.011 + 39 OE 1 CARD O14' 19 -0.7 15.9994 + 40 CH1 1 CARD C13' 19 0.3 13.019 + 41 CH2 1 CARD C12' 19 0.4 14.027 + 42 OA 1 CARD O11' 20 -0.7 15.9994 + 43 OM 1 CARD O10' 20 -0.8 15.9994 + 44 OM 1 CARD O9' 20 -0.8 15.9994 + 45 P 1 CARD P8' 20 1.7 30.9738 + 46 OA 1 CARD O7' 20 -0.8 15.9994 + 47 CH2 1 CARD C6' 20 0.4 14.027 + 48 CH1 1 CARD C3 21 0.157 13.019 + 49 OA 1 CARD O4 21 -0.574 15.9994 + 50 H 1 CARD H5 21 0.417 1.008 + 51 CH2 1 CARD C6 22 0.4 14.027 + 52 OA 1 CARD O7 22 -0.8 15.9994 + 53 P 1 CARD P8 22 1.7 30.9738 + 54 OM 1 CARD O9 22 -0.8 15.9994 + 55 OM 1 CARD O10 22 -0.8 15.9994 + 56 OA 1 CARD O11 22 -0.7 15.9994 + 57 CH2 1 CARD C12 23 0.4 14.027 + 58 CH1 1 CARD C13 23 0.3 13.019 + 59 OE 1 CARD O14 23 -0.7 15.9994 + 60 CH0 1 CARD C15 23 0.7 12.011 + 61 O 1 CARD O16 23 -0.7 15.9994 + 62 CH2 1 CARD C17 24 0 14.027 + 63 CH2 1 CARD C18 24 0 14.027 + 64 CH2 1 CARD C19 25 0 14.027 + 65 CH2 1 CARD C20 25 0 14.027 + 66 CH2 1 CARD C21 26 0 14.027 + 67 CH2 1 CARD C22 26 0 14.027 + 68 CH2 1 CARD C23 27 0 14.027 + 69 CH2 1 CARD C24 27 0 14.027 + 70 CH2 1 CARD C25 28 0 14.027 + 71 CR1 1 CARD C26 28 0 13.019 + 72 CR1 1 CARD C27 29 0 13.019 + 73 CH2 1 CARD C28 29 0 14.027 + 74 CH2 1 CARD C29 30 0 14.027 + 75 CH2 1 CARD C30 30 0 14.027 + 76 CH2 1 CARD C31 31 0 14.027 + 77 CH2 1 CARD CA1 31 0 14.027 + 78 CH3 1 CARD CA2 32 0 15.035 + 79 CH2 1 CARD C32 33 0.5 14.027 + 80 OE 1 CARD O33 33 -0.7 15.9994 + 81 CH0 1 CARD C34 33 0.8 12.011 + 82 O 1 CARD O35 33 -0.6 15.9994 + 83 CH2 1 CARD C36 34 0 14.027 + 84 CH2 1 CARD C37 34 0 14.027 + 85 CH2 1 CARD C38 35 0 14.027 + 86 CH2 1 CARD C39 35 0 14.027 + 87 CH2 1 CARD C40 36 0 14.027 + 88 CH2 1 CARD C41 36 0 14.027 + 89 CH2 1 CARD C42 37 0 14.027 + 90 CH2 1 CARD C43 37 0 14.027 + 91 CH2 1 CARD C44 38 0 14.027 + 92 CH2 1 CARD C45 38 0 14.027 + 93 CH2 1 CARD C46 39 0 14.027 + 94 CH2 1 CARD C47 39 0 14.027 + 95 CH2 1 CARD C48 40 0 14.027 + 96 CH2 1 CARD C49 40 0 14.027 + 97 CH3 1 CARD C50 41 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 17 2 0.1480 7.6400e+06 + 16 17 2 0.1230 1.6600e+07 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1430 8.1800e+06 + 19 40 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 38 2 0.1480 7.6400e+06 + 37 38 2 0.1230 1.6600e+07 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1430 8.1800e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1430 8.1800e+06 + 42 45 2 0.1610 4.8400e+06 + 43 45 2 0.1480 8.6000e+06 + 44 45 2 0.1480 8.6000e+06 + 45 46 2 0.1610 4.8400e+06 + 46 47 2 0.1430 8.1800e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1430 8.1800e+06 + 48 51 2 0.1530 7.1500e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1430 8.1800e+06 + 52 53 2 0.1610 4.8400e+06 + 53 54 2 0.1480 8.6000e+06 + 53 55 2 0.1480 8.6000e+06 + 53 56 2 0.1610 4.8400e+06 + 56 57 2 0.1430 8.1800e+06 + 57 58 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 79 2 0.1530 7.1500e+06 + 59 60 2 0.1330 1.1800e+07 + 60 61 2 0.1230 1.6600e+07 + 60 62 2 0.1480 7.6400e+06 + 62 63 2 0.1530 7.1500e+06 + 63 64 2 0.1530 7.1500e+06 + 64 65 2 0.1530 7.1500e+06 + 65 66 2 0.1530 7.1500e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1530 7.1500e+06 + 68 69 2 0.1530 7.1500e+06 + 69 70 2 0.1530 7.1500e+06 + 70 71 2 0.1530 7.1500e+06 + 71 72 2 0.1330 1.1800e+07 ; double bond + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1530 7.1500e+06 + 74 75 2 0.1530 7.1500e+06 + 75 76 2 0.1530 7.1500e+06 + 76 77 2 0.1530 7.1500e+06 + 77 78 2 0.1530 7.1500e+06 + 79 80 2 0.1430 8.1800e+06 + 80 81 2 0.1330 1.1800e+07 + 81 82 2 0.1230 1.6600e+07 + 81 83 2 0.1480 7.6400e+06 + 83 84 2 0.1530 7.1500e+06 + 84 85 2 0.1530 7.1500e+06 + 85 86 2 0.1530 7.1500e+06 + 86 87 2 0.1530 7.1500e+06 + 87 88 2 0.1530 7.1500e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1530 7.1500e+06 + 90 91 2 0.1530 7.1500e+06 + 91 92 2 0.1530 7.1500e+06 + 92 93 2 0.1530 7.1500e+06 + 93 94 2 0.1530 7.1500e+06 + 94 95 2 0.1530 7.1500e+06 + 95 96 2 0.1530 7.1500e+06 + 96 97 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 17 1 + 14 16 1 + 14 18 1 + 15 19 1 + 16 19 1 + 17 40 1 + 18 39 1 + 18 41 1 + 19 38 1 + 19 42 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 38 1 + 35 37 1 + 35 39 1 + 36 40 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 45 1 + 41 43 1 + 41 44 1 + 41 46 1 + 42 47 1 + 43 47 1 + 44 47 1 + 45 48 1 + 46 49 1 + 46 51 1 + 47 50 1 + 47 52 1 + 48 53 1 + 49 52 1 + 50 51 1 + 51 54 1 + 51 55 1 + 51 56 1 + 52 57 1 + 53 58 1 + 54 57 1 + 55 57 1 + 56 59 1 + 56 79 1 + 57 60 1 + 57 80 1 + 58 61 1 + 58 62 1 + 58 81 1 + 59 63 1 + 59 80 1 + 60 64 1 + 60 79 1 + 61 63 1 + 62 65 1 + 63 66 1 + 64 67 1 + 65 68 1 + 66 69 1 + 67 70 1 + 68 71 1 + 69 72 1 +; +; No pair around double bond +; +; 70 73 1 +; + 71 74 1 + 72 75 1 + 73 76 1 + 74 77 1 + 75 78 1 + 79 82 1 + 79 83 1 + 80 84 1 + 81 85 1 + 82 84 1 + 83 86 1 + 84 87 1 + 85 88 1 + 86 89 1 + 87 90 1 + 88 91 1 + 89 92 1 + 90 93 1 + 91 94 1 + 92 95 1 + 93 96 1 + 94 97 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 111.00 530.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 17 2 111.00 530.00 + 15 17 16 2 125.00 750.00 + 15 17 18 2 113.00 545.00 + 16 17 18 2 122.00 700.00 + 17 18 19 2 117.00 635.00 + 18 19 40 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 38 2 111.00 530.00 + 36 38 37 2 125.00 750.00 + 36 38 39 2 113.00 545.00 + 37 38 39 2 122.00 700.00 + 38 39 40 2 117.00 635.00 + 19 40 39 2 109.50 520.00 + 19 40 41 2 109.50 520.00 + 39 40 41 2 109.50 520.00 + 40 41 42 2 111.00 530.00 + 41 42 45 2 120.00 530.00 + 42 45 43 2 109.60 450.00 + 42 45 44 2 109.60 450.00 + 42 45 46 2 103.00 420.00 + 43 45 44 2 120.00 780.00 + 43 45 46 2 109.60 450.00 + 44 45 46 2 109.60 450.00 + 45 46 47 2 120.00 530.00 + 46 47 48 2 109.50 520.00 + 47 48 49 2 109.50 520.00 + 47 48 51 2 109.50 520.00 + 49 48 51 2 109.50 520.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 520.00 + 51 52 53 2 120.00 530.00 + 52 53 54 2 109.60 450.00 + 52 53 55 2 109.60 450.00 + 52 53 56 2 103.00 420.00 + 54 53 55 2 120.00 780.00 + 54 53 56 2 109.60 450.00 + 55 53 56 2 109.60 450.00 + 53 56 57 2 120.00 530.00 + 56 57 58 2 111.00 530.00 + 57 58 59 2 109.50 520.00 + 57 58 79 2 109.50 520.00 + 59 58 79 2 109.50 520.00 + 58 59 60 2 117.00 635.00 + 59 60 61 2 122.00 700.00 + 59 60 62 2 113.00 545.00 + 61 60 62 2 125.00 750.00 + 60 62 63 2 111.00 530.00 + 62 63 64 2 111.00 530.00 + 63 64 65 2 111.00 530.00 + 64 65 66 2 111.00 530.00 + 65 66 67 2 111.00 530.00 + 66 67 68 2 111.00 530.00 + 67 68 69 2 111.00 530.00 + 68 69 70 2 111.00 530.00 + 69 70 71 2 111.00 530.00 + 70 71 72 2 120.00 560.00 ; double bond + 71 72 73 2 120.00 560.00 ; double bond + 72 73 74 2 111.00 530.00 + 73 74 75 2 111.00 530.00 + 74 75 76 2 111.00 530.00 + 75 76 77 2 111.00 530.00 + 76 77 78 2 111.00 530.00 + 58 79 80 2 111.00 530.00 + 79 80 81 2 117.00 635.00 + 80 81 82 2 122.00 700.00 + 80 81 83 2 113.00 545.00 + 82 81 83 2 125.00 750.00 + 81 83 84 2 111.00 530.00 + 83 84 85 2 111.00 530.00 + 84 85 86 2 111.00 530.00 + 85 86 87 2 111.00 530.00 + 86 87 88 2 111.00 530.00 + 87 88 89 2 111.00 530.00 + 88 89 90 2 111.00 530.00 + 89 90 91 2 111.00 530.00 + 90 91 92 2 111.00 530.00 + 91 92 93 2 111.00 530.00 + 92 93 94 2 111.00 530.00 + 93 94 95 2 111.00 530.00 + 94 95 96 2 111.00 530.00 + 95 96 97 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 5.92 3 +2 3 4 5 1 0.000 5.92 3 +3 4 5 6 1 0.000 5.92 3 +4 5 6 7 1 0.000 5.92 3 +5 6 7 8 1 0.000 5.92 3 +6 7 8 9 1 0.000 5.92 3 +7 8 9 10 1 0.000 5.92 3 +8 9 10 11 1 0.000 5.92 3 +9 10 11 12 1 0.000 5.92 3 +10 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 17 1 0.000 5.92 3 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 180.000 24 2 +17 18 19 40 1 0.000 3.77 3 +18 19 40 41 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +; +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 1 6 +26 27 28 29 1 0.000 1 6 +27 28 29 30 1 0.000 5.92 3 +; +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +34 35 36 38 1 0.000 5.92 3 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 180.000 24 2 +38 39 40 41 1 0.000 3.77 3 +19 40 41 42 1 0.000 5.92 3 +40 41 42 45 1 0.000 3.77 3 +41 42 45 46 1 0.000 3.19 3 +41 42 45 46 1 0.000 5.09 2 +42 45 46 47 1 0.000 3.19 3 +42 45 46 47 1 0.000 5.09 2 +45 46 47 48 1 0.000 3.77 3 +46 47 48 51 1 0.000 5.92 3 +47 48 49 50 1 0.000 1.26 3 +47 48 51 52 1 0.000 5.92 3 +48 51 52 53 1 0.000 3.77 3 +51 52 53 56 1 0.000 5.09 2 +51 52 53 56 1 0.000 3.19 3 +52 53 56 57 1 0.000 5.09 2 +52 53 56 57 1 0.000 3.19 3 +53 56 57 58 1 0.000 3.77 3 +56 57 58 79 1 0.000 5.92 3 +57 58 59 60 1 0.000 3.77 3 +57 58 79 80 1 0.000 5.92 3 +58 59 60 62 1 180.000 24 2 +59 60 62 63 1 0.000 1 6 +60 62 63 64 1 0.000 5.92 3 +62 63 64 65 1 0.000 5.92 3 +63 64 65 66 1 0.000 5.92 3 +64 65 66 67 1 0.000 5.92 3 +65 66 67 68 1 0.000 5.92 3 +66 67 68 69 1 0.000 5.92 3 +67 68 69 70 1 0.000 5.92 3 +; +68 69 70 71 1 0.000 5.92 3 +69 70 71 72 1 0.000 1 6 +71 72 73 74 1 0.000 1 6 +72 73 74 75 1 0.000 5.92 3 +; +73 74 75 76 1 0.000 5.92 3 +74 75 76 77 1 0.000 5.92 3 +75 76 77 78 1 0.000 5.92 3 +58 79 80 81 1 0.000 3.77 3 +79 80 81 83 1 180.000 24 2 +80 81 83 84 1 0.000 1 6 +81 83 84 85 1 0.000 5.92 3 +83 84 85 86 1 0.000 5.92 3 +84 85 86 87 1 0.000 5.92 3 +85 86 87 88 1 0.000 5.92 3 +86 87 88 89 1 0.000 5.92 3 +87 88 89 90 1 0.000 5.92 3 +88 89 90 91 1 0.000 5.92 3 +89 90 91 92 1 0.000 5.92 3 +90 91 92 93 1 0.000 5.92 3 +91 92 93 94 1 0.000 5.92 3 +92 93 94 95 1 0.000 5.92 3 +93 94 95 96 1 0.000 5.92 3 +94 95 96 97 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +16 15 18 17 2 0.0 167.42309 +25 26 27 28 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 +40 39 19 41 2 35.26439 334.84617 ; R +47 49 51 48 2 35.26439 334.84617 ; S (well, not a true chiral centre in CARD) +57 59 79 58 2 35.26439 334.84617 ; S +60 59 62 61 2 0.0 167.42309 +70 71 72 73 2 0.0 167.42309 +81 80 83 82 2 0.0 167.42309 + + + +[ moleculetype ] +; Name nrexcl +CHOL 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2r 1 CHOL C1 1 0.000 14.0270 + 2 CH2r 1 CHOL C2 1 0.000 14.0270 + 3 CH1 1 CHOL C3 1 0.250 13.0190 + 4 OA 1 CHOL O1 1 -0.650 15.9994 + 5 H 1 CHOL HO1 1 0.400 1.0080 + 6 CH2r 1 CHOL C4 1 0.000 14.0270 + 7 C 1 CHOL C5 2 0.100 12.0110 + 8 CR1 1 CHOL C6 2 -0.100 13.0190 + 9 CH2r 1 CHOL C7 2 0.000 14.0270 + 10 CH1 1 CHOL C8 2 0.000 13.0190 + 11 CH1 1 CHOL C9 2 0.000 13.0190 + 12 CH0 1 CHOL C10 2 0.000 12.0110 + 13 CH3 1 CHOL C19 2 0.000 15.0350 + 14 CH2r 1 CHOL C11 3 0.000 14.0270 + 15 CH1 1 CHOL C14 3 0.000 13.0190 + 16 CH2r 1 CHOL C12 3 0.000 14.0270 + 17 CH0 1 CHOL C13 3 0.000 12.0110 + 18 CH3 1 CHOL C18 3 0.000 15.0350 + 19 CH2r 1 CHOL C15 4 0.000 14.0270 + 20 CH2r 1 CHOL C16 4 0.000 14.0270 + 21 CH1 1 CHOL C17 4 0.000 13.0190 + 22 CH1 1 CHOL C20 5 0.000 13.0190 + 23 CH3 1 CHOL C21 5 0.000 15.0350 + 24 CH2 1 CHOL C22 5 0.000 14.0270 + 25 CH2 1 CHOL C23 5 0.000 14.0270 + 26 CH2 1 CHOL C24 5 0.000 14.0270 + 27 CH1 1 CHOL C25 5 0.000 13.0190 + 28 CH3 1 CHOL C26 5 0.000 15.0350 + 29 CH3 1 CHOL C27 5 0.000 15.0350 +; total charge of the molecule: 0.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 12 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1430 8.1800e+06 + 3 6 2 0.1530 7.1500e+06 + 4 5 2 0.1000 1.5700e+07 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1330 1.1800e+07 + 7 12 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 10 15 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 11 14 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 14 16 2 0.1530 7.1500e+06 + 15 17 2 0.1530 7.1500e+06 + 15 19 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 17 21 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 22 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 29 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 4 1 + 1 6 1 + 1 8 1 + 1 10 1 + 1 14 1 + 2 5 1 + 2 7 1 + 2 11 1 + 2 13 1 + 3 8 1 + 3 12 1 + 4 7 1 + 5 6 1 + 6 11 1 + 6 13 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 13 1 + 8 15 1 + 9 14 1 + 9 17 1 + 9 19 1 + 10 13 1 + 10 16 1 + 10 18 1 + 10 20 1 + 10 21 1 + 11 17 1 + 11 19 1 + 12 15 1 + 12 16 1 + 13 14 1 + 14 15 1 + 14 18 1 + 14 21 1 + 15 22 1 + 16 19 1 + 16 20 1 + 16 22 1 + 17 23 1 + 17 24 1 + 18 19 1 + 18 20 1 + 18 22 1 + 19 22 1 + 20 23 1 + 20 24 1 + 21 25 1 + 22 26 1 + 23 25 1 + 24 27 1 + 25 28 1 + 25 29 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 12 2 111.00 530.00 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 2 3 6 2 111.00 530.00 + 4 3 6 2 111.00 530.00 + 3 4 5 2 109.50 450.00 + 3 6 7 2 111.00 530.00 + 6 7 8 2 120.00 560.00 + 6 7 12 2 120.00 560.00 + 8 7 12 2 120.00 560.00 + 7 8 9 2 120.00 560.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 9 10 15 2 111.00 530.00 + 11 10 15 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 10 11 14 2 111.00 530.00 + 12 11 14 2 111.00 530.00 + 1 12 7 2 111.00 530.00 + 1 12 11 2 111.00 530.00 + 1 12 13 2 111.00 530.00 + 7 12 11 2 111.00 530.00 + 7 12 13 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 11 14 16 2 111.00 530.00 + 10 15 17 2 111.00 530.00 + 10 15 19 2 116.00 465.00 + 17 15 19 2 103.00 420.00 + 14 16 17 2 111.00 530.00 + 15 17 16 2 111.00 530.00 + 15 17 18 2 111.00 530.00 + 15 17 21 2 103.00 420.00 + 16 17 18 2 111.00 530.00 + 16 17 21 2 116.00 465.00 + 18 17 21 2 111.00 530.00 + 15 19 20 2 103.00 420.00 + 19 20 21 2 108.00 465.00 + 17 21 20 2 103.00 420.00 + 17 21 22 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 21 22 24 2 111.00 530.00 + 23 22 24 2 111.00 530.00 + 22 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 26 27 29 2 111.00 530.00 + 28 27 29 2 111.00 530.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +12 7 8 9 2 0.00 167.36 +7 6 8 12 2 0.00 167.36 +3 2 4 6 2 35.26 334.72 +10 9 11 15 2 35.26 334.72 +11 12 10 14 2 35.26 334.72 +15 17 10 19 2 35.26 334.72 +21 17 20 22 2 35.26 334.72 +22 21 23 24 2 35.26 334.72 +27 26 28 29 2 35.26 334.72 +[ dihedrals ] +; ai aj ak al funct ph0 cp mult +12 1 2 3 1 0.00 5.92 3 +2 1 12 7 1 0.00 5.92 3 +1 2 3 6 1 0.00 5.92 3 +2 3 4 5 1 0.00 1.26 3 +2 3 6 7 1 0.00 5.92 3 +3 6 7 12 1 0.00 1 6 +6 7 12 1 1 0.00 1 6 +7 8 9 10 1 0.00 1 6 +8 9 10 11 1 0.00 5.92 3 +9 10 11 12 1 0.00 5.92 3 +9 10 15 17 1 0.00 5.92 3 +10 11 12 7 1 0.00 5.92 3 +10 11 14 16 1 0.00 5.92 3 +11 14 16 17 1 0.00 5.92 3 +10 15 17 16 1 0.00 5.92 3 +17 15 19 20 1 0.00 5.92 3 +14 16 17 15 1 0.00 5.92 3 +15 17 21 20 1 0.00 5.92 3 +15 19 20 21 1 0.00 5.92 3 +19 20 21 17 1 0.00 5.92 3 +17 21 22 24 1 0.00 5.92 3 +21 22 24 25 1 0.00 5.92 3 +22 24 25 26 1 0.00 5.92 3 +24 25 26 27 1 0.00 5.92 3 +25 26 27 28 1 0.00 5.92 3 +[ exclusions ] +; ai aj funct ; GROMOS 1-4 exclusions + 6 9 + 9 12 + +; +; GROMOS-CKP L-POPS. Thomas Piggot 2011 +; +[ moleculetype ] +; Name nrexcl +POPS 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 OM 1 POPS O1 1 -0.635 15.9994 + 2 OM 1 POPS O2 1 -0.635 15.9994 + 3 C 1 POPS C3 1 0.27 12.011 + 4 CH1 1 POPS C4 2 0.3 13.019 + 5 NL 1 POPS N5 2 -0.5 14.0067 + 6 H 1 POPS HN1 2 0.4 1.008 + 7 H 1 POPS HN2 2 0.4 1.008 + 8 H 1 POPS HN3 2 0.4 1.008 + 9 CH2 1 POPS C6 3 0.4 14.027 + 10 OA 1 POPS O7 3 -0.8 15.9994 + 11 P 1 POPS P8 3 1.7 30.9738 + 12 OM 1 POPS O9 3 -0.8 15.9994 + 13 OM 1 POPS O10 3 -0.8 15.9994 + 14 OA 1 POPS O11 3 -0.7 15.9994 + 15 CH2 1 POPS C12 4 0.4 14.027 + 16 CH1 1 POPS C13 4 0.3 13.019 + 17 OE 1 POPS O14 4 -0.7 15.9994 + 18 CH0 1 POPS C15 4 0.7 12.011 + 19 O 1 POPS O16 4 -0.7 15.9994 + 20 CH2 1 POPS C17 5 0 14.027 + 21 CH2 1 POPS C18 5 0 14.027 + 22 CH2 1 POPS C19 6 0 14.027 + 23 CH2 1 POPS C20 6 0 14.027 + 24 CH2 1 POPS C21 7 0 14.027 + 25 CH2 1 POPS C22 7 0 14.027 + 26 CH2 1 POPS C23 8 0 14.027 + 27 CR1 1 POPS C24 8 0 13.019 + 28 CR1 1 POPS C25 9 0 13.019 + 29 CH2 1 POPS C26 9 0 14.027 + 30 CH2 1 POPS C27 10 0 14.027 + 31 CH2 1 POPS C28 10 0 14.027 + 32 CH2 1 POPS C29 11 0 14.027 + 33 CH2 1 POPS C30 11 0 14.027 + 34 CH2 1 POPS C31 12 0 14.027 + 35 CH2 1 POPS CA1 12 0 14.027 + 36 CH3 1 POPS CA2 13 0 15.035 + 37 CH2 1 POPS C32 14 0.5 14.027 + 38 OE 1 POPS O33 14 -0.7 15.9994 + 39 CH0 1 POPS C34 14 0.8 12.011 + 40 O 1 POPS O35 14 -0.6 15.9994 + 41 CH2 1 POPS C36 15 0 14.027 + 42 CH2 1 POPS C37 15 0 14.027 + 43 CH2 1 POPS C38 16 0 14.027 + 44 CH2 1 POPS C39 16 0 14.027 + 45 CH2 1 POPS C40 17 0 14.027 + 46 CH2 1 POPS C41 17 0 14.027 + 47 CH2 1 POPS C42 18 0 14.027 + 48 CH2 1 POPS C43 18 0 14.027 + 49 CH2 1 POPS C44 19 0 14.027 + 50 CH2 1 POPS C45 19 0 14.027 + 51 CH2 1 POPS C46 20 0 14.027 + 52 CH2 1 POPS C47 20 0 14.027 + 53 CH2 1 POPS C48 21 0 14.027 + 54 CH2 1 POPS C49 21 0 14.027 + 55 CH3 1 POPS C50 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 3 2 0.1250 1.3400e+07 + 2 3 2 0.1250 1.3400e+07 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1470 8.7100e+06 + 4 9 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.8700e+07 + 5 7 2 0.1000 1.8700e+07 + 5 8 2 0.1000 1.8700e+07 + 9 10 2 0.1430 8.1800e+06 + 10 11 2 0.1610 4.8400e+06 + 11 12 2 0.1480 8.6000e+06 + 11 13 2 0.1480 8.6000e+06 + 11 14 2 0.1610 4.8400e+06 + 14 15 2 0.1430 8.1800e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1430 8.1800e+06 + 16 37 2 0.1530 7.1500e+06 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1230 1.6600e+07 + 18 20 2 0.1480 7.6400e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 37 38 2 0.1430 8.1800e+06 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1230 1.6600e+07 + 39 41 2 0.1480 7.6400e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 5 1 + 1 9 1 + 2 5 1 + 2 9 1 + 3 10 1 + 4 11 1 + 5 10 1 + 9 12 1 + 9 13 1 + 9 14 1 + 10 15 1 + 11 16 1 + 12 15 1 + 13 15 1 + 14 17 1 + 14 37 1 + 15 18 1 + 15 38 1 + 16 19 1 + 16 20 1 + 16 39 1 + 17 21 1 + 17 38 1 + 18 22 1 + 18 37 1 + 19 21 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 37 40 1 + 37 41 1 + 38 42 1 + 39 43 1 + 40 42 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 3 2 2 126.00 770.00 + 1 3 4 2 117.00 635.00 + 2 3 4 2 117.00 635.00 + 3 4 5 2 109.50 520.00 + 3 4 9 2 109.50 520.00 + 5 4 9 2 109.50 520.00 + 4 5 6 2 109.50 425.00 + 4 5 7 2 109.50 425.00 + 4 5 8 2 109.50 425.00 + 6 5 7 2 109.50 380.00 + 6 5 8 2 109.50 380.00 + 7 5 8 2 109.50 380.00 + 4 9 10 2 109.50 520.00 + 9 10 11 2 120.00 530.00 + 10 11 12 2 109.60 450.00 + 10 11 13 2 109.60 450.00 + 10 11 14 2 103.00 420.00 + 12 11 13 2 120.00 780.00 + 12 11 14 2 109.60 450.00 + 13 11 14 2 109.60 450.00 + 11 14 15 2 120.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 109.50 520.00 + 15 16 37 2 109.50 520.00 + 17 16 37 2 109.50 520.00 + 16 17 18 2 117.00 635.00 + 17 18 19 2 122.00 700.00 + 17 18 20 2 113.00 545.00 + 19 18 20 2 125.00 750.00 + 18 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 + 27 28 29 2 120.00 560.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 16 37 38 2 111.00 530.00 + 37 38 39 2 117.00 635.00 + 38 39 40 2 122.00 700.00 + 38 39 41 2 113.00 545.00 + 40 39 41 2 125.00 750.00 + 39 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +2 3 4 5 1 0.000 1 6 +3 4 5 6 1 0.000 3.77 3 +5 4 9 10 1 0.000 5.92 3 +4 9 10 11 1 0.000 3.77 3 +9 10 11 14 1 0.000 5.09 2 +9 10 11 14 1 0.000 3.19 3 +10 11 14 15 1 0.000 5.09 2 +10 11 14 15 1 0.000 3.19 3 +11 14 15 16 1 0.000 3.77 3 +14 15 16 37 1 0.000 5.92 3 +15 16 17 18 1 0.000 3.77 3 +15 16 37 38 1 0.000 5.92 3 +16 17 18 20 1 180.000 24 2 +17 18 20 21 1 0.000 1 6 +18 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 1 6 +27 28 29 30 1 0.000 1 6 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +16 37 38 39 1 0.000 3.77 3 +37 38 39 41 1 180.000 24 2 +38 39 41 42 1 0.000 1 6 +39 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 +52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +1 2 4 3 2 0.0 167.42309 +4 5 3 9 2 35.26439 334.84617 ; L +15 37 17 16 2 35.26439 334.84617 +18 17 20 19 2 0.0 167.42309 +26 27 28 29 2 0.0 167.42309 +39 38 41 40 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +POPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPA rtp POPA q 0.0 + 1 OM 1 POPA O7 2 -1.001 15.9994 + 2 P 1 POPA P1 2 1.596 30.9738 + 3 OM 1 POPA O9 2 -1.001 15.9994 + 4 OM 1 POPA O10 2 -1.001 15.9994 + 5 OA 1 POPA O11 2 -0.823 15.9994 + 6 CH2 1 POPA C12 3 0.53 14.027 + 7 CH1 1 POPA C13 3 0.4 13.019 + 8 OE 1 POPA O14 3 -0.7 15.9994 + 9 CH0 1 POPA C15 3 0.7 12.011 + 10 O 1 POPA O16 3 -0.7 15.9994 + 11 CH2 1 POPA C17 4 0 14.027 + 12 CH2 1 POPA C18 4 0 14.027 + 13 CH2 1 POPA C19 5 0 14.027 + 14 CH2 1 POPA C20 5 0 14.027 + 15 CH2 1 POPA C21 6 0 14.027 + 16 CH2 1 POPA C22 6 0 14.027 + 17 CH2 1 POPA C23 7 0 14.027 + 18 CR1 1 POPA C24 7 0 13.019 + 19 CR1 1 POPA C25 8 0 13.019 + 20 CH2 1 POPA C26 8 0 14.027 + 21 CH2 1 POPA C27 9 0 14.027 + 22 CH2 1 POPA C28 9 0 14.027 + 23 CH2 1 POPA C29 10 0 14.027 + 24 CH2 1 POPA C30 10 0 14.027 + 25 CH2 1 POPA C31 11 0 14.027 + 26 CH2 1 POPA CA1 11 0 14.027 + 27 CH3 1 POPA CA2 12 0 15.035 + 28 CH2 1 POPA C32 13 0.5 14.027 + 29 OE 1 POPA O33 13 -0.7 15.9994 + 30 CH0 1 POPA C34 13 0.8 12.011 + 31 O 1 POPA O35 13 -0.6 15.9994 + 32 CH2 1 POPA C36 14 0 14.027 + 33 CH2 1 POPA C37 14 0 14.027 + 34 CH2 1 POPA C38 15 0 14.027 + 35 CH2 1 POPA C39 15 0 14.027 + 36 CH2 1 POPA C40 16 0 14.027 + 37 CH2 1 POPA C41 16 0 14.027 + 38 CH2 1 POPA C42 17 0 14.027 + 39 CH2 1 POPA C43 17 0 14.027 + 40 CH2 1 POPA C44 18 0 14.027 + 41 CH2 1 POPA C45 18 0 14.027 + 42 CH2 1 POPA C46 19 0 14.027 + 43 CH2 1 POPA C47 19 0 14.027 + 44 CH2 1 POPA C48 20 0 14.027 + 45 CH2 1 POPA C49 20 0 14.027 + 46 CH3 1 POPA C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1330 1.1800e+07 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1480 7.6400e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 28 31 1 + 28 32 1 + 29 33 1 + 30 34 1 + 31 33 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 117.00 635.00 + 29 30 31 2 122.00 700.00 + 29 30 32 2 113.00 545.00 + 31 30 32 2 125.00 750.00 + 30 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 5 6 1 0.000 1.05 3 +2 5 6 7 1 0.000 3.77 3 +5 6 7 28 1 0.000 5.92 3 +6 7 8 9 1 0.000 3.77 3 +6 7 28 29 1 0.000 5.92 3 +7 8 9 11 1 180.000 24 2 +8 9 11 12 1 0.000 1 6 +9 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 5.92 3 +14 15 16 17 1 0.000 5.92 3 +15 16 17 18 1 0.000 5.92 3 +16 17 18 19 1 0.000 1 6 +18 19 20 21 1 0.000 1 6 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +7 28 29 30 1 0.000 3.77 3 +28 29 30 32 1 180.000 24 2 +29 30 32 33 1 0.000 1 6 +30 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +6 28 8 7 2 35.26439 334.84617 +9 8 11 10 2 0.0 167.42309 +17 18 19 20 2 0.0 167.42309 ; double bond +30 29 32 31 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +DAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DAG rtp DAG q 0.0 + 1 H 1 DAG H1A 1 0.4 1.000 + 2 OA 1 DAG O11 1 -0.63 15.9994 + 3 CH2 1 DAG C12 1 0.4 14.027 + 4 CH1 1 DAG C13 2 0.33 13.019 + 5 OE 1 DAG O14 2 -0.6 15.9994 + 6 CH0 1 DAG C15 2 0.7 12.011 + 7 O 1 DAG O16 2 -0.6 15.9994 + 8 CH2 1 DAG C17 4 0 14.027 + 9 CH2 1 DAG C18 4 0 14.027 + 10 CH2 1 DAG C19 5 0 14.027 + 11 CH2 1 DAG C20 5 0 14.027 + 12 CH2 1 DAG C21 6 0 14.027 + 13 CH2 1 DAG C22 6 0 14.027 + 14 CH2 1 DAG C23 7 0 14.027 + 15 CR1 1 DAG C24 7 0 13.019 + 16 CR1 1 DAG C25 8 0 13.019 + 17 CH2 1 DAG C26 8 0 14.027 + 18 CH2 1 DAG C27 9 0 14.027 + 19 CH2 1 DAG C28 9 0 14.027 + 20 CH2 1 DAG C29 10 0 14.027 + 21 CH2 1 DAG C30 10 0 14.027 + 22 CH2 1 DAG C31 11 0 14.027 + 23 CH2 1 DAG CA1 11 0 14.027 + 24 CH3 1 DAG CA2 12 0 15.035 + 25 CH2 1 DAG C32 13 0.5 14.027 + 26 OE 1 DAG O33 13 -0.7 15.9994 + 27 CH0 1 DAG C34 13 0.8 12.011 + 28 O 1 DAG O35 13 -0.6 15.9994 + 29 CH2 1 DAG C36 14 0 14.027 + 30 CH2 1 DAG C37 14 0 14.027 + 31 CH2 1 DAG C38 15 0 14.027 + 32 CH2 1 DAG C39 15 0 14.027 + 33 CH2 1 DAG C40 16 0 14.027 + 34 CH2 1 DAG C41 16 0 14.027 + 35 CH2 1 DAG C42 17 0 14.027 + 36 CH2 1 DAG C43 17 0 14.027 + 37 CH2 1 DAG C44 18 0 14.027 + 38 CH2 1 DAG C45 18 0 14.027 + 39 CH2 1 DAG C46 19 0 14.027 + 40 CH2 1 DAG C47 19 0 14.027 + 41 CH2 1 DAG C48 20 0 14.027 + 42 CH2 1 DAG C49 20 0 14.027 + 43 CH3 1 DAG C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 26 2 0.1430 8.1800e+06 + 26 27 2 0.1330 1.1800e+07 + 27 28 2 0.1230 1.6600e+07 + 27 29 2 0.1480 7.6400e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 25 28 1 + 25 29 1 + 26 30 1 + 27 31 1 + 28 30 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 5 4 25 2 109.50 520.00 + 4 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 26 2 111.00 530.00 + 25 26 27 2 117.00 635.00 + 26 27 28 2 122.00 700.00 + 26 27 29 2 113.00 545.00 + 28 27 29 2 125.00 750.00 + 27 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + +1 2 3 4 1 0.000 1.26 3 +2 3 4 25 1 0.000 5.92 3 +3 4 5 6 1 0.000 3.77 3 +3 4 25 26 1 0.000 5.92 3 +4 5 6 8 1 180.000 24 2 +5 6 8 9 1 0.000 1 6 +6 8 9 10 1 0.000 5.92 3 +8 9 10 11 1 0.000 5.92 3 +9 10 11 12 1 0.000 5.92 3 +10 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 1 6 +15 16 17 18 1 0.000 1 6 +16 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +4 25 26 27 1 0.000 3.77 3 +25 26 27 29 1 180.000 24 2 +26 27 29 30 1 0.000 1 6 +27 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +32 33 34 35 1 0.000 5.92 3 +33 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 25 5 4 2 35.26439 334.84617 +6 5 8 7 2 0.0 167.42309 +14 15 16 17 2 0.0 167.42309 ; double bond +27 26 29 28 2 0.0 167.42309 + +; +; GROMOS-CKP POPI(4,5)P (1-palmitoyl, 2-oleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)). Thomas Piggot 2012 +; +; If you use this lipid topology please cite the following paper for the headgroup (I3P) parameters: +; +; Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study +; http://pubs.acs.org/doi/abs/10.1021/bi101743w +; +; and for the rest of the lipid parameters: +; +; Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study +; http://pubs.acs.org/doi/abs/10.1021/ct3003157 +; +[ moleculetype ] +; Name nrexcl +PIP2 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PIP2 rtp PIP2 q -5.0 +1 CH1_ 1 PIP2 C1 1 0.164049 13.019 ; qtot 0.232 +2 OA_ 1 PIP2 OP11 1 -0.446891 15.9994 ; qtot -0.4 +3 P_ 1 PIP2 P1 1 1.20208 30.9738 ; qtot 1.3 +4 OM_ 1 PIP2 OP12 1 -0.565685 15.9994 ; qtot 0.5 +5 OM_ 1 PIP2 OP13 1 -0.565685 15.9994 ; qtot -0.3 +6 OA_ 1 PIP2 OP14 1 -0.494975 15.9994 ; qtot -1 +7 CH2_ 1 PIP2 C7 2 0.282843 14.027 ; qtot -0.6 +8 CH1_ 1 PIP2 C8 2 0.212132 13.019 ; qtot -0.3 +9 OE_ 1 PIP2 O9 2 -0.494975 15.9994 ; qtot -1 +10 CH0_ 1 PIP2 C10 2 0.494975 12.011 ; qtot -0.3 +11 O_ 1 PIP2 O11 2 -0.494975 15.9994 ; qtot -1 +12 CH2_ 1 PIP2 C12 3 0 14.027 ; qtot -1 +13 CH2_ 1 PIP2 C13 3 0 14.027 ; qtot -1 +14 CH2_ 1 PIP2 C14 4 0 14.027 ; qtot -1 +15 CH2_ 1 PIP2 C15 4 0 14.027 ; qtot -1 +16 CH2_ 1 PIP2 C16 5 0 14.027 ; qtot -1 +17 CH2_ 1 PIP2 C17 5 0 14.027 ; qtot -1 +18 CH2_ 1 PIP2 C18 6 0 14.027 ; qtot -1 +19 CH2_ 1 PIP2 C19 6 0 14.027 ; qtot -1 +20 CH2_ 1 PIP2 C20 7 0 14.027 ; qtot -1 +21 CH2_ 1 PIP2 C21 7 0 14.027 ; qtot -1 +22 CH2_ 1 PIP2 C22 8 0 14.027 ; qtot -1 +23 CH2_ 1 PIP2 C23 8 0 14.027 ; qtot -1 +24 CH2_ 1 PIP2 C24 9 0 14.027 ; qtot -1 +25 CH2_ 1 PIP2 C25 9 0 14.027 ; qtot -1 +26 CH2_ 1 PIP2 C26 10 0 14.027 ; qtot -1 +27 CH2_ 1 PIP2 CA1 10 0 14.027 ; qtot -1 +28 CH3_ 1 PIP2 CA2 11 0 15.035 ; qtot -1 +29 CH2_ 1 PIP2 C27 12 0.353553 14.027 ; qtot -0.5 +30 OE_ 1 PIP2 O28 12 -0.494975 15.9994 ; qtot -1.2 +31 CH0_ 1 PIP2 C29 12 0.565685 12.011 ; qtot -0.4 +32 O_ 1 PIP2 O30 12 -0.424264 15.9994 ; qtot -1 +33 CH2_ 1 PIP2 C31 13 0 14.027 ; qtot -1 +34 CH2_ 1 PIP2 C32 13 0 14.027 ; qtot -1 +35 CH2_ 1 PIP2 C33 14 0 14.027 ; qtot -1 +36 CH2_ 1 PIP2 C34 14 0 14.027 ; qtot -1 +37 CH2_ 1 PIP2 C35 15 0 14.027 ; qtot -1 +38 CH2_ 1 PIP2 C36 15 0 14.027 ; qtot -1 +39 CH2_ 1 PIP2 C37 16 0 14.027 ; qtot -1 +40 CH2_ 1 PIP2 C38 16 0 14.027 ; qtot -1 +41 CH2_ 1 PIP2 C39 17 0 14.027 ; qtot -1 +42 CH2_ 1 PIP2 C40 17 0 14.027 ; qtot -1 +43 CH2_ 1 PIP2 C41 18 0 14.027 ; qtot -1 +44 CH2_ 1 PIP2 C42 18 0 14.027 ; qtot -1 +45 CH2_ 1 PIP2 C43 19 0 14.027 ; qtot -1 +46 CH2_ 1 PIP2 C44 19 0 14.027 ; qtot -1 +47 CH3_ 1 PIP2 C45 20 0 15.035 ; qtot -1 +48 CH1_ 1 PIP2 C2 21 0.164049 13.019 ; qtot -0.768 +49 OA_ 1 PIP2 O2 21 -0.453963 15.9994 ; qtot -1.41 +50 H_ 1 PIP2 HO2 21 0.289914 1.008 ; qtot -1 +51 CH1_ 1 PIP2 C3 22 0.164049 13.019 ; qtot -0.768 +52 OA_ 1 PIP2 O3 22 -0.453963 15.9994 ; qtot -1.41 +53 H_ 1 PIP2 HO3 22 0.289914 1.008 ; qtot -1 +54 CH1_ 1 PIP2 C4 23 0.164049 13.019 ; qtot -0.768 +55 OA_ 1 PIP2 OP41 23 -0.583363 15.9994 ; qtot -1.593 +56 P_ 1 PIP2 P4 23 1.12854 30.9738 ; qtot 0.003 +57 OM_ 1 PIP2 OP42 23 -0.707814 15.9994 ; qtot -0.998 +58 OM_ 1 PIP2 OP43 23 -0.707814 15.9994 ; qtot -1.999 +59 OM_ 1 PIP2 OP44 23 -0.707814 15.9994 ; qtot -3 +60 CH1_ 1 PIP2 C5 24 0.164049 13.019 ; qtot -2.768 +61 OA_ 1 PIP2 OP51 24 -0.583363 15.9994 ; qtot -3.593 +62 P_ 1 PIP2 P5 24 1.12854 30.9738 ; qtot -1.997 +63 OM_ 1 PIP2 OP52 24 -0.707814 15.9994 ; qtot -2.998 +64 OM_ 1 PIP2 OP53 24 -0.707814 15.9994 ; qtot -3.999 +65 OM_ 1 PIP2 OP54 24 -0.707814 15.9994 ; qtot -5 +66 CH1_ 1 PIP2 C6 25 0.164049 13.019 ; qtot -4.768 +67 OA_ 1 PIP2 O6 25 -0.453963 15.9994 ; qtot -5.41 +68 H_ 1 PIP2 HO6 25 0.289914 1.008 ; qtot -5 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1430 8.1800e+06 + 1 48 2 0.1520 5.4300e+06 + 1 66 2 0.1520 5.4300e+06 + 2 3 2 0.1610 4.8400e+06 + 3 4 2 0.1480 8.6000e+06 + 3 5 2 0.1480 8.6000e+06 + 3 6 2 0.1610 4.8400e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1430 8.1800e+06 + 8 29 2 0.1530 7.1500e+06 + 9 10 2 0.1330 1.1800e+07 + 10 11 2 0.1230 1.6600e+07 + 10 12 2 0.1480 7.6400e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 29 30 2 0.1430 8.1800e+06 + 30 31 2 0.1330 1.1800e+07 + 31 32 2 0.1230 1.6600e+07 + 31 33 2 0.1480 7.6400e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 48 49 2 0.1435 6.1000e+06 + 48 51 2 0.1520 5.4300e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1435 6.1000e+06 + 51 54 2 0.1520 5.4300e+06 + 52 53 2 0.1000 1.5700e+07 + 54 55 2 0.1430 8.1800e+06 + 54 60 2 0.1520 5.4300e+06 + 55 56 2 0.1610 4.8400e+06 + 56 57 2 0.1480 8.6000e+06 + 56 58 2 0.1480 8.6000e+06 + 56 59 2 0.1480 8.6000e+06 + 60 61 2 0.1430 8.1800e+06 + 60 66 2 0.1520 5.4300e+06 + 61 62 2 0.1610 4.8400e+06 + 62 63 2 0.1480 8.6000e+06 + 62 64 2 0.1480 8.6000e+06 + 62 65 2 0.1480 8.6000e+06 + 66 67 2 0.1435 6.1000e+06 + 67 68 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 1 5 1 + 1 6 1 + 1 50 1 + 1 52 1 + 1 54 1 + 1 61 1 + 1 68 1 + 2 7 1 + 2 49 1 + 2 51 1 + 2 60 1 + 2 67 1 + 3 8 1 + 3 48 1 + 3 66 1 + 4 7 1 + 5 7 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 30 1 + 8 11 1 + 8 12 1 + 8 31 1 + 9 13 1 + 9 30 1 + 10 14 1 + 10 29 1 + 11 13 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 29 32 1 + 29 33 1 + 30 34 1 + 31 35 1 + 32 34 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 48 53 1 + 48 55 1 + 48 60 1 + 48 67 1 + 49 52 1 + 49 54 1 + 49 66 1 + 50 51 1 + 51 56 1 + 51 61 1 + 51 66 1 + 52 55 1 + 52 60 1 + 53 54 1 + 54 57 1 + 54 58 1 + 54 59 1 + 54 62 1 + 54 67 1 + 55 61 1 + 55 66 1 + 56 60 1 + 60 63 1 + 60 64 1 + 60 65 1 + 60 68 1 + 61 67 1 + 62 66 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 48 2 109.50 320.00 + 2 1 66 2 109.50 320.00 + 48 1 66 2 109.50 285.00 + 1 2 3 2 120.00 530.00 + 2 3 4 2 109.60 450.00 + 2 3 5 2 109.60 450.00 + 2 3 6 2 103.00 420.00 + 4 3 5 2 120.00 780.00 + 4 3 6 2 109.60 450.00 + 5 3 6 2 109.60 450.00 + 3 6 7 2 120.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 109.50 520.00 + 7 8 29 2 109.50 520.00 + 9 8 29 2 109.50 520.00 + 8 9 10 2 117.00 635.00 + 9 10 11 2 122.00 700.00 + 9 10 12 2 113.00 545.00 + 11 10 12 2 125.00 750.00 + 10 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 8 29 30 2 111.00 530.00 + 29 30 31 2 117.00 635.00 + 30 31 32 2 122.00 700.00 + 30 31 33 2 113.00 545.00 + 32 31 33 2 125.00 750.00 + 31 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 1 48 49 2 109.50 320.00 + 1 48 51 2 109.50 285.00 + 49 48 51 2 109.50 320.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 320.00 + 48 51 54 2 109.50 285.00 + 52 51 54 2 109.50 320.00 + 51 52 53 2 109.50 450.00 + 51 54 55 2 109.50 320.00 + 51 54 60 2 109.50 285.00 + 55 54 60 2 109.50 320.00 + 54 55 56 2 120.00 530.00 + 55 56 57 2 109.60 932.53 + 55 56 58 2 109.60 932.53 + 55 56 59 2 109.60 932.53 + 57 56 58 2 120.00 1338.88 + 57 56 59 2 120.00 1338.88 + 58 56 59 2 120.00 1338.88 + 54 60 61 2 109.50 320.00 + 54 60 66 2 109.50 285.00 + 61 60 66 2 109.50 320.00 + 60 61 62 2 120.00 530.00 + 61 62 63 2 109.60 932.53 + 61 62 64 2 109.60 932.53 + 61 62 65 2 109.60 932.53 + 63 62 64 2 120.00 1338.88 + 63 62 65 2 120.00 1338.88 + 64 62 65 2 120.00 1338.88 + 1 66 60 2 109.50 285.00 + 1 66 67 2 109.50 320.00 + 60 66 67 2 109.50 320.00 + 66 67 68 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +66 1 2 3 1 0.000 1.95 3 +2 1 48 49 1 0.000 1.045 2 +2 1 48 51 1 0.000 0.209 2 +66 1 48 49 1 0.000 0.209 2 +66 1 48 51 1 0.000 2.96 3 +2 1 66 60 1 0.000 0.209 2 +48 1 66 60 1 0.000 2.96 3 +48 1 66 67 1 0.000 0.209 2 +1 2 3 6 1 0.000 2.545 2 +1 2 3 6 1 0.000 1.595 3 +2 3 6 7 1 0.000 2.545 2 +2 3 6 7 1 0.000 1.595 3 +3 6 7 8 1 0.000 1.885 3 +6 7 8 29 1 0.000 2.96 3 +7 8 9 10 1 0.000 1.885 3 +7 8 29 30 1 0.000 2.96 3 +8 9 10 12 1 180.000 12 2 +9 10 12 13 1 0.000 0.5 6 +10 12 13 14 1 0.000 2.96 3 +12 13 14 15 1 0.000 2.96 3 +13 14 15 16 1 0.000 2.96 3 +14 15 16 17 1 0.000 2.96 3 +15 16 17 18 1 0.000 2.96 3 +16 17 18 19 1 0.000 2.96 3 +17 18 19 20 1 0.000 2.96 3 +18 19 20 21 1 0.000 2.96 3 +19 20 21 22 1 0.000 2.96 3 +20 21 22 23 1 0.000 2.96 3 +21 22 23 24 1 0.000 2.96 3 +22 23 24 25 1 0.000 2.96 3 +23 24 25 26 1 0.000 2.96 3 +24 25 26 27 1 0.000 2.96 3 +25 26 27 28 1 0.000 2.96 3 +8 29 30 31 1 0.000 1.885 3 +29 30 31 33 1 180.000 12 2 +30 31 33 34 1 0.000 0.5 6 +31 33 34 35 1 0.000 2.96 3 +33 34 35 36 1 0.000 2.96 3 +34 35 36 37 1 0.000 2.96 3 +35 36 37 38 1 0.000 2.96 3 +36 37 38 39 1 0.000 2.96 3 +37 38 39 40 1 0.000 2.96 3 +38 39 40 41 1 0.000 2.96 3 +39 40 41 42 1 0.000 2.96 3 +40 41 42 43 1 0.000 2.96 3 +41 42 43 44 1 0.000 2.96 3 +42 43 44 45 1 0.000 2.96 3 +43 44 45 46 1 0.000 2.96 3 +44 45 46 47 1 0.000 2.96 3 +1 48 49 50 1 0.000 1.95 3 +1 48 51 52 1 0.000 0.209 2 +1 48 51 54 1 0.000 2.96 3 +49 48 51 52 1 0.000 1.045 2 +49 48 51 54 1 0.000 0.209 2 +48 51 52 53 1 0.000 1.95 3 +48 51 54 55 1 0.000 0.209 2 +48 51 54 60 1 0.000 2.96 3 +52 51 54 60 1 0.000 0.209 2 +51 54 55 56 1 0.000 1.95 3 +51 54 60 61 1 0.000 0.209 2 +51 54 60 66 1 0.000 2.96 3 +55 54 60 61 1 0.000 1.045 2 +55 54 60 66 1 0.000 0.209 2 +54 55 56 57 1 0.000 0.525 3 +54 60 61 62 1 0.000 1.95 3 +54 60 66 1 1 0.000 2.96 3 +54 60 66 67 1 0.000 0.209 2 +61 60 66 1 1 0.000 0.209 2 +61 60 66 67 1 0.000 1.045 2 +60 61 62 63 1 0.000 0.525 3 +60 66 67 68 1 0.000 1.95 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +1 66 2 48 2 35.26439 167.423085 +1 60 67 66 2 35.26439 167.423085 +7 29 9 8 2 35.26439 167.423085 +10 9 12 11 2 0.0 83.711545 +31 30 33 32 2 0.0 83.711545 +48 1 49 51 2 35.26439 167.423085 +51 48 52 54 2 35.26439 167.423085 +54 55 51 60 2 35.26439 167.423085 +60 54 61 66 2 35.26439 167.423085 + +[ moleculetype ] +; Name nrexcl +SDS 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2 1 SDS CAC 1 0.071 14.0270 + 2 CH3 1 SDS CAB 1 -0.071 15.0350 + 3 CH2 1 SDS CAD 2 0.000 14.0270 + 4 CH2 1 SDS CAE 3 0.000 14.0270 + 5 CH2 1 SDS CAF 4 0.000 14.0270 + 6 CH2 1 SDS CAG 5 0.000 14.0270 + 7 CH2 1 SDS CAH 6 0.000 14.0270 + 8 CH2 1 SDS CAI 7 0.000 14.0270 + 9 CH2 1 SDS CAJ 8 0.000 14.0270 + 10 CH2 1 SDS CAK 9 0.000 14.0270 + 11 CH2 1 SDS CAL 10 0.000 14.0270 + 12 CH2 1 SDS CAM 11 0.262 14.0270 + 13 OA 1 SDS OAN 11 -0.445 15.9994 + 14 SDmso 1 SDS SAO 11 0.950 32.0600 + 15 OM 1 SDS OAP 11 -0.589 15.9994 + 16 OM 1 SDS OAA 11 -0.589 15.9994 + 17 OM 1 SDS OAQ 11 -0.589 15.9994 +; total charge of the molecule: -1.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1520 5.4300e+06 + 12 13 2 0.1435 6.1000e+06 + 13 14 2 0.1640 3.3800e+06 + 14 15 2 0.1500 8.3700e+06 + 14 16 2 0.1500 8.3700e+06 + 14 17 2 0.1500 8.3700e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 5 1 + 2 4 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 12 16 1 + 12 17 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 3 2 111.00 530.00 + 1 3 4 2 120.00 560.00 + 3 4 5 2 120.00 560.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 109.50 320.00 + 12 13 14 2 115.00 50.00 + 13 14 15 2 105.00 1320.00 + 13 14 16 2 105.00 1320.00 + 13 14 17 2 105.00 1320.00 + 15 14 16 2 113.00 2120.00 + 15 14 17 2 113.00 2120.00 + 16 14 17 2 113.00 2120.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +[ dihedrals ] +; ai aj ak al funct ph0 cp mult +2 1 3 4 1 0.00 3.77 3 +1 3 4 5 1 0.00 3.77 3 +3 4 5 6 1 0.00 3.77 3 +4 5 6 7 1 0.00 3.77 3 +5 6 7 8 1 0.00 3.77 3 +6 7 8 9 1 0.00 3.77 3 +7 8 9 10 1 0.00 3.77 3 +8 9 10 11 1 0.00 3.77 3 +9 10 11 12 1 0.00 3.77 3 +10 11 12 13 1 0.00 3.77 3 +11 12 13 14 1 0.00 1.26 3 +12 13 14 15 1 0.00 1.05 3 + +; +; D-DSPG (distearoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPG rtp DSPG q -1.0 + 1 H 1 DSPG H0 1 0.417 1.008 + 2 OA 1 DSPG O1 1 -0.574 15.9994 + 3 CH2 1 DSPG C2 1 0.157 14.027 + 4 CH1 1 DSPG C3 2 0.157 13.019 + 5 OA 1 DSPG O4 2 -0.574 15.9994 + 6 H 1 DSPG H5 2 0.417 1.008 + 7 CH2 1 DSPG C6 3 0.4 14.027 + 8 OA 1 DSPG O7 3 -0.8 15.9994 + 9 P 1 DSPG P8 3 1.7 30.9738 + 10 OM 1 DSPG O9 3 -0.8 15.9994 + 11 OM 1 DSPG O10 3 -0.8 15.9994 + 12 OA 1 DSPG O11 3 -0.7 15.9994 + 13 CH2 1 DSPG C12 4 0.4 14.027 + 14 CH1 1 DSPG C13 4 0.3 13.019 + 15 OE 1 DSPG O14 4 -0.7 15.9994 + 16 CH0 1 DSPG C15 4 0.7 12.011 + 17 O 1 DSPG O16 4 -0.7 15.9994 + 18 CH2 1 DSPG C17 5 0 14.027 + 19 CH2 1 DSPG C18 5 0 14.027 + 20 CH2 1 DSPG C19 6 0 14.027 + 21 CH2 1 DSPG C20 6 0 14.027 + 22 CH2 1 DSPG C21 7 0 14.027 + 23 CH2 1 DSPG C22 7 0 14.027 + 24 CH2 1 DSPG C23 8 0 14.027 + 25 CH2 1 DSPG C24 8 0 14.027 + 26 CH2 1 DSPG C25 9 0 14.027 + 27 CH2 1 DSPG C26 9 0 14.027 + 28 CH2 1 DSPG C27 10 0 14.027 + 29 CH2 1 DSPG C28 10 0 14.027 + 30 CH2 1 DSPG C29 11 0 14.027 + 31 CH2 1 DSPG C30 11 0 14.027 + 32 CH2 1 DSPG C31 12 0 14.027 + 33 CH2 1 DSPG CA1 12 0 14.027 + 34 CH3 1 DSPG CA2 13 0 15.035 + 35 CH2 1 DSPG C32 14 0.5 14.027 + 36 OE 1 DSPG O33 14 -0.7 15.9994 + 37 CH0 1 DSPG C34 14 0.8 12.011 + 38 O 1 DSPG O35 14 -0.6 15.9994 + 39 CH2 1 DSPG C36 15 0 14.027 + 40 CH2 1 DSPG C37 15 0 14.027 + 41 CH2 1 DSPG C38 16 0 14.027 + 42 CH2 1 DSPG C39 16 0 14.027 + 43 CH2 1 DSPG C40 17 0 14.027 + 44 CH2 1 DSPG C41 17 0 14.027 + 45 CH2 1 DSPG C42 18 0 14.027 + 46 CH2 1 DSPG C43 18 0 14.027 + 47 CH2 1 DSPG C44 19 0 14.027 + 48 CH2 1 DSPG C45 19 0 14.027 + 49 CH2 1 DSPG C46 20 0 14.027 + 50 CH2 1 DSPG C47 20 0 14.027 + 51 CH2 1 DSPG C48 21 0 14.027 + 52 CH2 1 DSPG C49 21 0 14.027 + 53 CH2 1 DSPG C50 22 0 14.027 + 54 CH2 1 DSPG C51 22 0 14.027 + 55 CH3 1 DSPG C52 23 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +31 32 33 34 1 0.000 5.92 3 +14 35 36 37 1 0.000 3.77 3 +35 36 37 39 1 180.000 24 2 +36 37 39 40 1 0.000 1 6 +37 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 +52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DSPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +37 36 39 38 2 0.0 167.42309 + +; +; DSPC (distearoyl phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPC rtp DSPC q 0.0 + 1 CH3 1 DSPC C1 1 0.4 15.035 + 2 CH3 1 DSPC C2 1 0.4 15.035 + 3 CH3 1 DSPC C3 1 0.4 15.035 + 4 NL 1 DSPC N4 1 -0.5 14.0067 + 5 CH2 1 DSPC C5 1 0.3 14.027 + 6 CH2 1 DSPC C6 2 0.4 14.027 + 7 OA 1 DSPC O7 2 -0.8 15.9994 + 8 P 1 DSPC P8 2 1.7 30.9738 + 9 OM 1 DSPC O9 2 -0.8 15.9994 + 10 OM 1 DSPC O10 2 -0.8 15.9994 + 11 OA 1 DSPC O11 2 -0.7 15.9994 + 12 CH2 1 DSPC C12 3 0.4 14.027 + 13 CH1 1 DSPC C13 3 0.3 13.019 + 14 OE 1 DSPC O14 3 -0.7 15.9994 + 15 CH0 1 DSPC C15 3 0.7 12.011 + 16 O 1 DSPC O16 3 -0.7 15.9994 + 17 CH2 1 DSPC C17 4 0 14.027 + 18 CH2 1 DSPC C18 4 0 14.027 + 19 CH2 1 DSPC C19 5 0 14.027 + 20 CH2 1 DSPC C20 5 0 14.027 + 21 CH2 1 DSPC C21 6 0 14.027 + 22 CH2 1 DSPC C22 6 0 14.027 + 23 CH2 1 DSPC C23 7 0 14.027 + 24 CH2 1 DSPC C24 7 0 14.027 + 25 CH2 1 DSPC C25 8 0 14.027 + 26 CH2 1 DSPC C26 8 0 14.027 + 27 CH2 1 DSPC C27 9 0 14.027 + 28 CH2 1 DSPC C28 9 0 14.027 + 29 CH2 1 DSPC C29 10 0 14.027 + 30 CH2 1 DSPC C30 10 0 14.027 + 31 CH2 1 DSPC C31 11 0 14.027 + 32 CH2 1 DSPC CA1 11 0 14.027 + 33 CH3 1 DSPC CA2 12 0 15.035 + 34 CH2 1 DSPC C32 13 0.5 14.027 + 35 OE 1 DSPC O33 13 -0.7 15.9994 + 36 CH0 1 DSPC C34 13 0.8 12.011 + 37 O 1 DSPC O35 13 -0.6 15.9994 + 38 CH2 1 DSPC C36 14 0 14.027 + 39 CH2 1 DSPC C37 14 0 14.027 + 40 CH2 1 DSPC C38 15 0 14.027 + 41 CH2 1 DSPC C39 15 0 14.027 + 42 CH2 1 DSPC C40 16 0 14.027 + 43 CH2 1 DSPC C41 16 0 14.027 + 44 CH2 1 DSPC C42 17 0 14.027 + 45 CH2 1 DSPC C43 17 0 14.027 + 46 CH2 1 DSPC C44 18 0 14.027 + 47 CH2 1 DSPC C45 18 0 14.027 + 48 CH2 1 DSPC C46 19 0 14.027 + 49 CH2 1 DSPC C47 19 0 14.027 + 50 CH2 1 DSPC C48 20 0 14.027 + 51 CH2 1 DSPC C49 20 0 14.027 + 52 CH2 1 DSPC C50 21 0 14.027 + 53 CH2 1 DSPC C51 21 0 14.027 + 54 CH3 1 DSPC C52 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +36 35 38 37 2 0.0 167.42309 + +; +; DSPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPE rtp DSPE q 0.0 + 1 H 1 DSPE H1 1 0.4 1.008 + 2 H 1 DSPE H2 1 0.4 1.008 + 3 H 1 DSPE H3 1 0.4 1.008 + 4 NL 1 DSPE N4 1 -0.5 14.0067 + 5 CH2 1 DSPE C5 1 0.3 14.027 + 6 CH2 1 DSPE C6 2 0.4 14.027 + 7 OA 1 DSPE O7 2 -0.8 15.9994 + 8 P 1 DSPE P8 2 1.7 30.9738 + 9 OM 1 DSPE O9 2 -0.8 15.9994 + 10 OM 1 DSPE O10 2 -0.8 15.9994 + 11 OA 1 DSPE O11 2 -0.7 15.9994 + 12 CH2 1 DSPE C12 3 0.4 14.027 + 13 CH1 1 DSPE C13 3 0.3 13.019 + 14 OE 1 DSPE O14 3 -0.7 15.9994 + 15 CH0 1 DSPE C15 3 0.7 12.011 + 16 O 1 DSPE O16 3 -0.7 15.9994 + 17 CH2 1 DSPE C17 4 0 14.027 + 18 CH2 1 DSPE C18 4 0 14.027 + 19 CH2 1 DSPE C19 5 0 14.027 + 20 CH2 1 DSPE C20 5 0 14.027 + 21 CH2 1 DSPE C21 6 0 14.027 + 22 CH2 1 DSPE C22 6 0 14.027 + 23 CH2 1 DSPE C23 7 0 14.027 + 24 CH2 1 DSPE C24 7 0 14.027 + 25 CH2 1 DSPE C25 8 0 14.027 + 26 CH2 1 DSPE C26 8 0 14.027 + 27 CH2 1 DSPE C27 9 0 14.027 + 28 CH2 1 DSPE C28 9 0 14.027 + 29 CH2 1 DSPE C29 10 0 14.027 + 30 CH2 1 DSPE C30 10 0 14.027 + 31 CH2 1 DSPE C31 11 0 14.027 + 32 CH2 1 DSPE CA1 11 0 14.027 + 33 CH3 1 DSPE CA2 12 0 15.035 + 34 CH2 1 DSPE C32 13 0.5 14.027 + 35 OE 1 DSPE O33 13 -0.7 15.9994 + 36 CH0 1 DSPE C34 13 0.8 12.011 + 37 O 1 DSPE O35 13 -0.6 15.9994 + 38 CH2 1 DSPE C36 14 0 14.027 + 39 CH2 1 DSPE C37 14 0 14.027 + 40 CH2 1 DSPE C38 15 0 14.027 + 41 CH2 1 DSPE C39 15 0 14.027 + 42 CH2 1 DSPE C40 16 0 14.027 + 43 CH2 1 DSPE C41 16 0 14.027 + 44 CH2 1 DSPE C42 17 0 14.027 + 45 CH2 1 DSPE C43 17 0 14.027 + 46 CH2 1 DSPE C44 18 0 14.027 + 47 CH2 1 DSPE C45 18 0 14.027 + 48 CH2 1 DSPE C46 19 0 14.027 + 49 CH2 1 DSPE C47 19 0 14.027 + 50 CH2 1 DSPE C48 20 0 14.027 + 51 CH2 1 DSPE C49 20 0 14.027 + 52 CH2 1 DSPE C50 21 0 14.027 + 53 CH2 1 DSPE C51 21 0 14.027 + 54 CH3 1 DSPE C52 22 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 34 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 34 35 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +30 31 32 33 1 0.000 5.92 3 +13 34 35 36 1 0.000 3.77 3 +34 35 36 38 1 180.000 24 2 +35 36 38 39 1 0.000 1 6 +36 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 +49 50 51 52 1 0.000 5.92 3 +50 51 52 53 1 0.000 5.92 3 +51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +12 34 14 13 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +36 35 38 37 2 0.0 167.42309 + +; +; D-DPPG (dipalmitoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DPPE and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DPPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DPPG rtp DPPG q -1.0 + 1 H 1 DPPG H0 1 0.417 1.008 + 2 OA 1 DPPG O1 1 -0.574 15.9994 + 3 CH2 1 DPPG C2 1 0.157 14.027 + 4 CH1 1 DPPG C3 2 0.157 13.019 + 5 OA 1 DPPG O4 2 -0.574 15.9994 + 6 H 1 DPPG H5 2 0.417 1.008 + 7 CH2 1 DPPG C6 3 0.4 14.027 + 8 OA 1 DPPG O7 3 -0.8 15.9994 + 9 P 1 DPPG P8 3 1.7 30.9738 + 10 OM 1 DPPG O9 3 -0.8 15.9994 + 11 OM 1 DPPG O10 3 -0.8 15.9994 + 12 OA 1 DPPG O11 3 -0.7 15.9994 + 13 CH2 1 DPPG C12 4 0.4 14.027 + 14 CH1 1 DPPG C13 4 0.3 13.019 + 15 OE 1 DPPG O14 4 -0.7 15.9994 + 16 CH0 1 DPPG C15 4 0.7 12.011 + 17 O 1 DPPG O16 4 -0.7 15.9994 + 18 CH2 1 DPPG C17 5 0 14.027 + 19 CH2 1 DPPG C18 5 0 14.027 + 20 CH2 1 DPPG C19 6 0 14.027 + 21 CH2 1 DPPG C20 6 0 14.027 + 22 CH2 1 DPPG C21 7 0 14.027 + 23 CH2 1 DPPG C22 7 0 14.027 + 24 CH2 1 DPPG C23 8 0 14.027 + 25 CH2 1 DPPG C24 8 0 14.027 + 26 CH2 1 DPPG C25 9 0 14.027 + 27 CH2 1 DPPG C26 9 0 14.027 + 28 CH2 1 DPPG C27 10 0 14.027 + 29 CH2 1 DPPG C28 10 0 14.027 + 30 CH2 1 DPPG C29 11 0 14.027 + 31 CH2 1 DPPG C30 11 0 14.027 + 32 CH3 1 DPPG C31 12 0 15.035 + 33 CH2 1 DPPG C32 13 0.5 14.027 + 34 OE 1 DPPG O33 13 -0.7 15.9994 + 35 CH0 1 DPPG C34 13 0.8 12.011 + 36 O 1 DPPG O35 13 -0.6 15.9994 + 37 CH2 1 DPPG C36 14 0 14.027 + 38 CH2 1 DPPG C37 14 0 14.027 + 39 CH2 1 DPPG C38 15 0 14.027 + 40 CH2 1 DPPG C39 15 0 14.027 + 41 CH2 1 DPPG C40 16 0 14.027 + 42 CH2 1 DPPG C41 16 0 14.027 + 43 CH2 1 DPPG C42 17 0 14.027 + 44 CH2 1 DPPG C43 17 0 14.027 + 45 CH2 1 DPPG C44 18 0 14.027 + 46 CH2 1 DPPG C45 18 0 14.027 + 47 CH2 1 DPPG C46 19 0 14.027 + 48 CH2 1 DPPG C47 19 0 14.027 + 49 CH2 1 DPPG C48 20 0 14.027 + 50 CH2 1 DPPG C49 20 0 14.027 + 51 CH3 1 DPPG C50 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 33 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 33 34 2 0.1430 8.1800e+06 + 34 35 2 0.1330 1.1800e+07 + 35 36 2 0.1230 1.6600e+07 + 35 37 2 0.1480 7.6400e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 34 1 + 14 17 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 20 1 + 16 33 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 33 36 1 + 33 37 1 + 34 38 1 + 35 39 1 + 36 38 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 33 2 109.50 520.00 + 15 14 33 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 14 33 34 2 111.00 530.00 + 33 34 35 2 117.00 635.00 + 34 35 36 2 122.00 700.00 + 34 35 37 2 113.00 545.00 + 36 35 37 2 125.00 750.00 + 35 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +29 30 31 32 1 0.000 5.92 3 +14 33 34 35 1 0.000 3.77 3 +33 34 35 37 1 180.000 24 2 +34 35 37 38 1 0.000 1 6 +35 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 +48 49 50 51 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DPPG +13 33 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +35 34 37 36 2 0.0 167.42309 + + + +; Original DPPC toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DPPC C1 1 0.4 15.035 + 2 CH3 1 DPPC C2 1 0.4 15.035 + 3 CH3 1 DPPC C3 1 0.4 15.035 + 4 NL 1 DPPC N4 1 -0.5 14.0067 + 5 CH2 1 DPPC C5 1 0.3 14.027 + 6 CH2 1 DPPC C6 2 0.4 14.027 + 7 OA 1 DPPC O7 2 -0.8 15.9994 + 8 P 1 DPPC P8 2 1.7 30.9738 + 9 OM 1 DPPC O9 2 -0.8 15.9994 + 10 OM 1 DPPC O10 2 -0.8 15.9994 + 11 OA 1 DPPC O11 2 -0.7 15.9994 + 12 CH2 1 DPPC C12 3 0.4 14.027 + 13 CH1 1 DPPC C13 3 0.3 13.019 + 14 OE 1 DPPC O14 3 -0.7 15.9994 + 15 CH0 1 DPPC C15 3 0.7 12.011 + 16 O 1 DPPC O16 3 -0.7 15.9994 + 17 CH2 1 DPPC C17 4 0 14.027 + 18 CH2 1 DPPC C18 4 0 14.027 + 19 CH2 1 DPPC C19 5 0 14.027 + 20 CH2 1 DPPC C20 5 0 14.027 + 21 CH2 1 DPPC C21 6 0 14.027 + 22 CH2 1 DPPC C22 6 0 14.027 + 23 CH2 1 DPPC C23 7 0 14.027 + 24 CH2 1 DPPC C24 7 0 14.027 + 25 CH2 1 DPPC C25 8 0 14.027 + 26 CH2 1 DPPC C26 8 0 14.027 + 27 CH2 1 DPPC C27 9 0 14.027 + 28 CH2 1 DPPC C28 9 0 14.027 + 29 CH2 1 DPPC C29 10 0 14.027 + 30 CH2 1 DPPC C30 10 0 14.027 + 31 CH3 1 DPPC C31 11 0 15.035 + 32 CH2 1 DPPC C32 12 0.5 14.027 + 33 OE 1 DPPC O33 12 -0.7 15.9994 + 34 CH0 1 DPPC C34 12 0.8 12.011 + 35 O 1 DPPC O35 12 -0.6 15.9994 + 36 CH2 1 DPPC C36 13 0 14.027 + 37 CH2 1 DPPC C37 13 0 14.027 + 38 CH2 1 DPPC C38 14 0 14.027 + 39 CH2 1 DPPC C39 14 0 14.027 + 40 CH2 1 DPPC C40 15 0 14.027 + 41 CH2 1 DPPC C41 15 0 14.027 + 42 CH2 1 DPPC C42 16 0 14.027 + 43 CH2 1 DPPC C43 16 0 14.027 + 44 CH2 1 DPPC C44 17 0 14.027 + 45 CH2 1 DPPC C45 17 0 14.027 + 46 CH2 1 DPPC C46 18 0 14.027 + 47 CH2 1 DPPC C47 18 0 14.027 + 48 CH2 1 DPPC C48 19 0 14.027 + 49 CH2 1 DPPC C49 19 0 14.027 + 50 CH3 1 DPPC C50 20 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 32 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 32 33 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +13 32 33 34 1 0.000 3.77 3 +32 33 34 36 1 180.000 24 2 +33 34 36 37 1 0.000 1 6 +34 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 32 12 14 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +34 33 36 35 2 0.0 167.42309 + + +; Original DPPE toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DPPE H1 1 0.4 1.008 + 2 H 1 DPPE H2 1 0.4 1.008 + 3 H 1 DPPE H3 1 0.4 1.008 + 4 NL 1 DPPE N4 1 -0.5 14.0067 + 5 CH2 1 DPPE C5 1 0.3 14.027 + 6 CH2 1 DPPE C6 2 0.4 14.027 + 7 OA 1 DPPE O7 2 -0.8 15.9994 + 8 P 1 DPPE P8 2 1.7 30.9738 + 9 OM 1 DPPE O9 2 -0.8 15.9994 + 10 OM 1 DPPE O10 2 -0.8 15.9994 + 11 OA 1 DPPE O11 2 -0.7 15.9994 + 12 CH2 1 DPPE C12 3 0.4 14.027 + 13 CH1 1 DPPE C13 3 0.3 13.019 + 14 OE 1 DPPE O14 3 -0.7 15.9994 + 15 CH0 1 DPPE C15 3 0.7 12.011 + 16 O 1 DPPE O16 3 -0.7 15.9994 + 17 CH2 1 DPPE C17 4 0 14.027 + 18 CH2 1 DPPE C18 4 0 14.027 + 19 CH2 1 DPPE C19 5 0 14.027 + 20 CH2 1 DPPE C20 5 0 14.027 + 21 CH2 1 DPPE C21 6 0 14.027 + 22 CH2 1 DPPE C22 6 0 14.027 + 23 CH2 1 DPPE C23 7 0 14.027 + 24 CH2 1 DPPE C24 7 0 14.027 + 25 CH2 1 DPPE C25 8 0 14.027 + 26 CH2 1 DPPE C26 8 0 14.027 + 27 CH2 1 DPPE C27 9 0 14.027 + 28 CH2 1 DPPE C28 9 0 14.027 + 29 CH2 1 DPPE C29 10 0 14.027 + 30 CH2 1 DPPE C30 10 0 14.027 + 31 CH3 1 DPPE C31 11 0 15.035 + 32 CH2 1 DPPE C32 12 0.5 14.027 + 33 OE 1 DPPE O33 12 -0.7 15.9994 + 34 CH0 1 DPPE C34 12 0.8 12.011 + 35 O 1 DPPE O35 12 -0.6 15.9994 + 36 CH2 1 DPPE C36 13 0 14.027 + 37 CH2 1 DPPE C37 13 0 14.027 + 38 CH2 1 DPPE C38 14 0 14.027 + 39 CH2 1 DPPE C39 14 0 14.027 + 40 CH2 1 DPPE C40 15 0 14.027 + 41 CH2 1 DPPE C41 15 0 14.027 + 42 CH2 1 DPPE C42 16 0 14.027 + 43 CH2 1 DPPE C43 16 0 14.027 + 44 CH2 1 DPPE C44 17 0 14.027 + 45 CH2 1 DPPE C45 17 0 14.027 + 46 CH2 1 DPPE C46 18 0 14.027 + 47 CH2 1 DPPE C47 18 0 14.027 + 48 CH2 1 DPPE C48 19 0 14.027 + 49 CH2 1 DPPE C49 19 0 14.027 + 50 CH3 1 DPPE C50 20 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 32 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 32 33 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +28 29 30 31 1 0.000 5.92 3 +13 32 33 34 1 0.000 3.77 3 +32 33 34 36 1 180.000 24 2 +33 34 36 37 1 0.000 1 6 +34 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 +45 46 47 48 1 0.000 5.92 3 +46 47 48 49 1 0.000 5.92 3 +47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 32 12 14 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +34 33 36 35 2 0.0 167.42309 + +; +; D-DMPG (dimyristoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DMPG and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DMPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DMPG rtp DMPG q -1.0 + 1 H 1 DMPG H0 1 0.417 1.008 + 2 OA 1 DMPG O1 1 -0.574 15.9994 + 3 CH2 1 DMPG C2 1 0.157 14.027 + 4 CH1 1 DMPG C3 2 0.157 13.019 + 5 OA 1 DMPG O4 2 -0.574 15.9994 + 6 H 1 DMPG H5 2 0.417 1.008 + 7 CH2 1 DMPG C6 3 0.4 14.027 + 8 OA 1 DMPG O7 3 -0.8 15.9994 + 9 P 1 DMPG P8 3 1.7 30.9738 + 10 OM 1 DMPG O9 3 -0.8 15.9994 + 11 OM 1 DMPG O10 3 -0.8 15.9994 + 12 OA 1 DMPG O11 3 -0.7 15.9994 + 13 CH2 1 DMPG C12 4 0.4 14.027 + 14 CH1 1 DMPG C13 4 0.3 13.019 + 15 OE 1 DMPG O14 4 -0.7 15.9994 + 16 CH0 1 DMPG C15 4 0.7 12.011 + 17 O 1 DMPG O16 4 -0.7 15.9994 + 18 CH2 1 DMPG C17 5 0 14.027 + 19 CH2 1 DMPG C18 5 0 14.027 + 20 CH2 1 DMPG C19 6 0 14.027 + 21 CH2 1 DMPG C20 6 0 14.027 + 22 CH2 1 DMPG C21 7 0 14.027 + 23 CH2 1 DMPG C22 7 0 14.027 + 24 CH2 1 DMPG C23 8 0 14.027 + 25 CH2 1 DMPG C24 8 0 14.027 + 26 CH2 1 DMPG C25 9 0 14.027 + 27 CH2 1 DMPG C26 9 0 14.027 + 28 CH2 1 DMPG C27 10 0 14.027 + 29 CH2 1 DMPG C28 10 0 14.027 + 30 CH3 1 DMPG C29 11 0 15.035 + 31 CH2 1 DMPG C30 12 0.5 14.027 + 32 OE 1 DMPG O31 12 -0.7 15.9994 + 33 CH0 1 DMPG C32 12 0.8 12.011 + 34 O 1 DMPG O33 12 -0.6 15.9994 + 35 CH2 1 DMPG C34 13 0 14.027 + 36 CH2 1 DMPG C35 13 0 14.027 + 37 CH2 1 DMPG C36 14 0 14.027 + 38 CH2 1 DMPG C37 14 0 14.027 + 39 CH2 1 DMPG C38 15 0 14.027 + 40 CH2 1 DMPG C39 15 0 14.027 + 41 CH2 1 DMPG C40 16 0 14.027 + 42 CH2 1 DMPG C41 16 0 14.027 + 43 CH2 1 DMPG C42 17 0 14.027 + 44 CH2 1 DMPG C43 17 0 14.027 + 45 CH2 1 DMPG C44 18 0 14.027 + 46 CH2 1 DMPG C45 18 0 14.027 + 47 CH3 1 DMPG C46 19 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 31 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 31 32 2 0.1430 8.1800e+06 + 32 33 2 0.1330 1.1800e+07 + 33 34 2 0.1230 1.6600e+07 + 33 35 2 0.1480 7.6400e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 32 1 + 14 17 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 20 1 + 16 31 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 31 34 1 + 31 35 1 + 32 36 1 + 33 37 1 + 34 36 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 14 31 32 2 111.00 530.00 + 31 32 33 2 117.00 635.00 + 32 33 34 2 122.00 700.00 + 32 33 35 2 113.00 545.00 + 34 33 35 2 125.00 750.00 + 33 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 +2 3 4 7 1 0.000 5.92 3 +3 4 5 6 1 0.000 1.26 3 +3 4 7 8 1 0.000 5.92 3 +4 7 8 9 1 0.000 3.77 3 +7 8 9 12 1 0.000 5.09 2 +7 8 9 12 1 0.000 3.19 3 +8 9 12 13 1 0.000 5.09 2 +8 9 12 13 1 0.000 3.19 3 +9 12 13 14 1 0.000 3.77 3 +12 13 14 35 1 0.000 5.92 3 +13 14 15 16 1 0.000 3.77 3 +13 14 35 36 1 0.000 5.92 3 +14 15 16 18 1 180.000 24 2 +15 16 18 19 1 0.000 1 6 +16 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +27 28 29 30 1 0.000 5.92 3 +14 31 32 33 1 0.000 3.77 3 +31 32 33 35 1 180.000 24 2 +32 33 35 36 1 0.000 1 6 +33 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 +44 45 46 47 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DMPG +13 35 15 14 2 35.26439 334.84617 +16 15 18 17 2 0.0 167.42309 +33 32 35 34 2 0.0 167.42309 + + + +; DMPC +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DMPC C1 1 0.4 15.035 + 2 CH3 1 DMPC C2 1 0.4 15.035 + 3 CH3 1 DMPC C3 1 0.4 15.035 + 4 NL 1 DMPC N4 1 -0.5 14.0067 + 5 CH2 1 DMPC C5 1 0.3 14.027 + 6 CH2 1 DMPC C6 2 0.4 14.027 + 7 OA 1 DMPC O7 2 -0.8 15.9994 + 8 P 1 DMPC P8 2 1.7 30.9738 + 9 OM 1 DMPC O9 2 -0.8 15.9994 + 10 OM 1 DMPC O10 2 -0.8 15.9994 + 11 OA 1 DMPC O11 2 -0.7 15.9994 + 12 CH2 1 DMPC C12 3 0.4 14.027 + 13 CH1 1 DMPC C13 3 0.3 13.019 + 14 OE 1 DMPC O14 3 -0.7 15.9994 + 15 CH0 1 DMPC C15 3 0.7 12.011 + 16 O 1 DMPC O16 3 -0.7 15.9994 + 17 CH2 1 DMPC C17 4 0 14.027 + 18 CH2 1 DMPC C18 4 0 14.027 + 19 CH2 1 DMPC C19 5 0 14.027 + 20 CH2 1 DMPC C20 5 0 14.027 + 21 CH2 1 DMPC C21 6 0 14.027 + 22 CH2 1 DMPC C22 6 0 14.027 + 23 CH2 1 DMPC C23 7 0 14.027 + 24 CH2 1 DMPC C24 7 0 14.027 + 25 CH2 1 DMPC C25 8 0 14.027 + 26 CH2 1 DMPC C26 8 0 14.027 + 27 CH2 1 DMPC C27 9 0 14.027 + 28 CH2 1 DMPC C28 9 0 14.027 + 29 CH3 1 DMPC C29 12 0 15.035 + 30 CH2 1 DMPC C30 13 0.5 14.027 + 31 OE 1 DMPC O31 13 -0.7 15.9994 + 32 CH0 1 DMPC C32 13 0.8 12.011 + 33 O 1 DMPC O33 13 -0.6 15.9994 + 34 CH2 1 DMPC C34 14 0 14.027 + 35 CH2 1 DMPC C35 14 0 14.027 + 36 CH2 1 DMPC C36 15 0 14.027 + 37 CH2 1 DMPC C37 15 0 14.027 + 38 CH2 1 DMPC C38 16 0 14.027 + 39 CH2 1 DMPC C39 16 0 14.027 + 40 CH2 1 DMPC C40 17 0 14.027 + 41 CH2 1 DMPC C41 17 0 14.027 + 42 CH2 1 DMPC C42 18 0 14.027 + 43 CH2 1 DMPC C43 18 0 14.027 + 44 CH2 1 DMPC C44 19 0 14.027 + 45 CH2 1 DMPC C45 19 0 14.027 + 46 CH3 1 DMPC C46 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 30 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 30 31 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +13 30 31 32 1 0.000 3.77 3 +30 31 32 34 1 180.000 24 2 +31 32 34 35 1 0.000 1 6 +32 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 14 30 12 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +32 31 34 33 2 0.0 167.42309 + +; DMPE +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DMPE H1 1 0.4 1.008 + 2 H 1 DMPE H2 1 0.4 1.008 + 3 H 1 DMPE H3 1 0.4 1.008 + 4 NL 1 DMPE N4 1 -0.5 14.0067 + 5 CH2 1 DMPE C5 1 0.3 14.027 + 6 CH2 1 DMPE C6 2 0.4 14.027 + 7 OA 1 DMPE O7 2 -0.8 15.9994 + 8 P 1 DMPE P8 2 1.7 30.9738 + 9 OM 1 DMPE O9 2 -0.8 15.9994 + 10 OM 1 DMPE O10 2 -0.8 15.9994 + 11 OA 1 DMPE O11 2 -0.7 15.9994 + 12 CH2 1 DMPE C12 3 0.4 14.027 + 13 CH1 1 DMPE C13 3 0.3 13.019 + 14 OE 1 DMPE O14 3 -0.7 15.9994 + 15 CH0 1 DMPE C15 3 0.7 12.011 + 16 O 1 DMPE O16 3 -0.7 15.9994 + 17 CH2 1 DMPE C17 4 0 14.027 + 18 CH2 1 DMPE C18 4 0 14.027 + 19 CH2 1 DMPE C19 5 0 14.027 + 20 CH2 1 DMPE C20 5 0 14.027 + 21 CH2 1 DMPE C21 6 0 14.027 + 22 CH2 1 DMPE C22 6 0 14.027 + 23 CH2 1 DMPE C23 7 0 14.027 + 24 CH2 1 DMPE C24 7 0 14.027 + 25 CH2 1 DMPE C25 8 0 14.027 + 26 CH2 1 DMPE C26 8 0 14.027 + 27 CH2 1 DMPE C27 9 0 14.027 + 28 CH2 1 DMPE C28 9 0 14.027 + 29 CH3 1 DMPE C29 12 0 15.035 + 30 CH2 1 DMPE C30 13 0.5 14.027 + 31 OE 1 DMPE O31 13 -0.7 15.9994 + 32 CH0 1 DMPE C32 13 0.8 12.011 + 33 O 1 DMPE O33 13 -0.6 15.9994 + 34 CH2 1 DMPE C34 14 0 14.027 + 35 CH2 1 DMPE C35 14 0 14.027 + 36 CH2 1 DMPE C36 15 0 14.027 + 37 CH2 1 DMPE C37 15 0 14.027 + 38 CH2 1 DMPE C38 16 0 14.027 + 39 CH2 1 DMPE C39 16 0 14.027 + 40 CH2 1 DMPE C40 17 0 14.027 + 41 CH2 1 DMPE C41 17 0 14.027 + 42 CH2 1 DMPE C42 18 0 14.027 + 43 CH2 1 DMPE C43 18 0 14.027 + 44 CH2 1 DMPE C44 19 0 14.027 + 45 CH2 1 DMPE C45 19 0 14.027 + 46 CH3 1 DMPE C46 21 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 4 5 6 1 0.000 3.77 3 +4 5 6 7 1 180.000 5.86 1 +4 5 6 7 1 0.000 8.62 3 +5 6 7 8 1 0.000 3.77 3 +6 7 8 11 1 0.000 5.09 2 +6 7 8 11 1 0.000 3.19 3 +7 8 11 12 1 0.000 5.09 2 +7 8 11 12 1 0.000 3.19 3 +8 11 12 13 1 0.000 3.77 3 +11 12 13 30 1 0.000 5.92 3 +12 13 14 15 1 0.000 3.77 3 +12 13 30 31 1 0.000 5.92 3 +13 14 15 17 1 180.000 24 2 +14 15 17 18 1 0.000 1 6 +15 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +25 26 27 28 1 0.000 5.92 3 +26 27 28 29 1 0.000 5.92 3 +13 30 31 32 1 0.000 3.77 3 +30 31 32 34 1 180.000 24 2 +31 32 34 35 1 0.000 1 6 +32 34 35 36 1 0.000 5.92 3 +34 35 36 37 1 0.000 5.92 3 +35 36 37 38 1 0.000 5.92 3 +36 37 38 39 1 0.000 5.92 3 +37 38 39 40 1 0.000 5.92 3 +38 39 40 41 1 0.000 5.92 3 +39 40 41 42 1 0.000 5.92 3 +40 41 42 43 1 0.000 5.92 3 +41 42 43 44 1 0.000 5.92 3 +42 43 44 45 1 0.000 5.92 3 +43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +13 14 30 12 2 35.26439 334.84617 +15 14 17 16 2 0.0 167.42309 +32 31 34 33 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +MAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 MAG rtp MAG q 0.0 + 1 H 1 MAG H1A 1 0.4 1.000 + 2 OA 1 MAG O11 1 -0.7 15.9994 + 3 CH2 1 MAG C12 1 0.4 14.027 + 4 CH1 1 MAG C13 2 0.3 13.019 + 5 OE 1 MAG O14 2 -0.6 15.9994 + 6 CH0 1 MAG C15 2 0.7 12.011 + 7 O 1 MAG O16 2 -0.6 15.9994 + 8 CH2 1 MAG C17 4 0 14.027 + 9 CH2 1 MAG C18 4 0 14.027 + 10 CH2 1 MAG C19 5 0 14.027 + 11 CH2 1 MAG C20 5 0 14.027 + 12 CH2 1 MAG C21 6 0 14.027 + 13 CH2 1 MAG C22 6 0 14.027 + 14 CH2 1 MAG C23 7 0 14.027 + 15 CR1 1 MAG C24 7 0 13.019 + 16 CR1 1 MAG C25 8 0 13.019 + 17 CH2 1 MAG C26 8 0 14.027 + 18 CH2 1 MAG C27 9 0 14.027 + 19 CH2 1 MAG C28 9 0 14.027 + 20 CH2 1 MAG C29 10 0 14.027 + 21 CH2 1 MAG C30 10 0 14.027 + 22 CH2 1 MAG C31 11 0 14.027 + 23 CH2 1 MAG CA1 11 0 14.027 + 24 CH3 1 MAG CA2 12 0 15.035 + 25 CH2 1 MAG C32 13 0.4 14.027 + 26 OA 1 MAG O33 13 -0.7 15.9994 + 27 H 1 MAG H1B 13 0.4 1.000 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 26 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 5 2 0.1430 8.1800e+06 + 26 27 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 26 4 25 2 109.50 520.00 + 25 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 5 2 111.00 530.00 + 4 26 27 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + +1 2 3 4 1 0.000 1.26 3 +2 3 4 25 1 0.000 5.92 3 +3 4 26 27 1 0.000 1.26 3 +3 4 25 5 1 0.000 5.92 3 +25 5 6 8 1 180.000 24 2 +5 6 8 9 1 0.000 1 6 +6 8 9 10 1 0.000 5.92 3 +8 9 10 11 1 0.000 5.92 3 +9 10 11 12 1 0.000 5.92 3 +10 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 1 6 +15 16 17 18 1 0.000 1 6 +16 17 18 19 1 0.000 5.92 3 +17 18 19 20 1 0.000 5.92 3 +18 19 20 21 1 0.000 5.92 3 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +4 25 5 6 1 0.000 3.77 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 26 25 4 2 35.26439 334.84617 +6 5 8 7 2 0.0 167.42309 +14 15 16 17 2 0.0 167.42309 ; double bond + +[ moleculetype ] +; Name nrexcl +LOPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LOPA rtp LOPA q 0.0 + 1 OM 1 LOPA O7 2 -1.001 15.9994 + 2 P 1 LOPA P8 2 1.596 30.9738 + 3 OM 1 LOPA O9 2 -1.001 15.9994 + 4 OM 1 LOPA O10 2 -1.001 15.9994 + 5 OA 1 LOPA O11 2 -0.823 15.9994 + 6 CH2 1 LOPA C12 3 0.53 14.027 + 7 CH1 1 LOPA C13 3 0.3 13.019 + 8 OE 1 LOPA O14 3 -0.7 15.9994 + 9 CH0 1 LOPA C15 3 0.7 12.011 + 10 O 1 LOPA O16 3 -0.7 15.9994 + 11 CH2 1 LOPA C17 4 0 14.027 + 12 CH2 1 LOPA C18 4 0 14.027 + 13 CH2 1 LOPA C19 5 0 14.027 + 14 CH2 1 LOPA C20 5 0 14.027 + 15 CH2 1 LOPA C21 6 0 14.027 + 16 CH2 1 LOPA C22 6 0 14.027 + 17 CH2 1 LOPA C23 7 0 14.027 + 18 CR1 1 LOPA C24 7 0 13.019 + 19 CR1 1 LOPA C25 8 0 13.019 + 20 CH2 1 LOPA C26 8 0 14.027 + 21 CH2 1 LOPA C27 9 0 14.027 + 22 CH2 1 LOPA C28 9 0 14.027 + 23 CH2 1 LOPA C29 10 0 14.027 + 24 CH2 1 LOPA C30 10 0 14.027 + 25 CH2 1 LOPA C31 11 0 14.027 + 26 CH2 1 LOPA CA1 11 0 14.027 + 27 CH3 1 LOPA CA2 12 0 15.035 + 28 CH2 1 LOPA C32 13 0.4 14.027 + 29 OA 1 LOPA O33 13 -0.7 15.9994 + 30 H 1 LOPA H2B 13 0.4 1.000 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1000 1.5700e+07 + + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 5 6 1 0.000 1.05 3 +2 5 6 7 1 0.000 3.77 3 +5 6 7 28 1 0.000 5.92 3 +6 7 8 9 1 0.000 3.77 3 +6 7 28 29 1 0.000 5.92 3 +7 8 9 11 1 180.000 24 2 +8 9 11 12 1 0.000 1 6 +9 11 12 13 1 0.000 5.92 3 +11 12 13 14 1 0.000 5.92 3 +12 13 14 15 1 0.000 5.92 3 +13 14 15 16 1 0.000 5.92 3 +14 15 16 17 1 0.000 5.92 3 +15 16 17 18 1 0.000 5.92 3 +16 17 18 19 1 0.000 1 6 +18 19 20 21 1 0.000 1 6 +19 20 21 22 1 0.000 5.92 3 +20 21 22 23 1 0.000 5.92 3 +21 22 23 24 1 0.000 5.92 3 +22 23 24 25 1 0.000 5.92 3 +23 24 25 26 1 0.000 5.92 3 +24 25 26 27 1 0.000 5.92 3 +7 28 29 30 1 0.000 1.26 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +6 28 8 7 2 35.26439 334.84617 +9 8 11 10 2 0.0 167.42309 +17 18 19 20 2 0.0 167.42309 ; double bond + +;taken from gromos53a6.ff + +[ moleculetype ] +; Name nrexcl +LMPG 3 ;standard + +[ atoms ] ;what is this? +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 LMPG H1 1 0.417 1.008 + 2 OA 1 LMPG O2 1 -0.574 15.9994 + 3 CH2 1 LMPG C3 1 0.157 14.027 + 4 CH1 1 LMPG C4 2 0.157 13.019 + 5 OA 1 LMPG O5 2 -0.574 15.9994 + 6 H 1 LMPG H6 2 0.417 1.008 + 7 CH2 1 LMPG C7 3 0.4 14.027 + 8 OA 1 LMPG O8 3 -0.8 15.9994 + 9 P 1 LMPG P9 3 1.7 30.9738 + 10 OM 1 LMPG O10 3 -0.8 15.9994 + 11 OM 1 LMPG O11 3 -0.8 15.9994 + 12 OA 1 LMPG O12 3 -0.7 15.9994 + 13 CH2 1 LMPG C13 4 0 14.027 + 14 CH1 1 LMPG C14 5 0.15 13.019 + 15 OA 1 LMPG O15 5 -0.548 15.9994 + 16 H 1 LMPG H16 5 0.398 1.008 + 17 CH2 1 LMPG C17 6 0.5 12.0107 + 18 OA 1 LMPG O18 6 -0.5 15.9994 + 19 C 1 LMPG C19 7 0.6 14.027 + 20 O 1 LMPG O20 7 -0.6 15.9994 + 21 CH2 1 LMPG C21 8 0 14.027 + 22 CH2 1 LMPG C22 8 0 14.027 + 23 CH2 1 LMPG C23 9 0 14.027 + 24 CH2 1 LMPG C24 9 0 14.027 + 25 CH2 1 LMPG C25 10 0 14.027 + 26 CH2 1 LMPG C26 10 0 14.027 + 27 CH2 1 LMPG C27 11 0 14.027 + 28 CH2 1 LMPG C28 11 0 14.027 + 29 CH2 1 LMPG C29 12 0 14.027 + 30 CH2 1 LMPG C30 12 0 14.027 + 31 CH2 1 LMPG C31 13 0 14.027 + 32 CH2 1 LMPG C32 13 0 14.027 + 33 CH3 1 LMPG C33 14 0 15.035 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 ; + 2 3 2 0.1430 8.1800e+06 ; + 3 4 2 0.1530 7.1500e+06 ; + 4 5 2 0.1430 8.1800e+06 ; + 4 7 2 0.1530 7.1500e+06 ; + 5 6 2 0.1000 1.5700e+07 ; + 7 8 2 0.1430 8.1800e+06 ; + 8 9 2 0.1610 4.8400e+06 ; + 9 10 2 0.1480 8.6000e+06 ; + 9 11 2 0.1480 8.6000e+06 ; + 9 12 2 0.1610 4.8400e+06 ; + 12 13 2 0.1430 8.1800e+06 ; + 13 14 2 0.1530 7.1500e+06 ; + 14 15 2 0.1430 8.1800e+06 ; + 14 17 2 0.1530 7.1500e+06 ; + 15 16 2 0.1000 1.5700e+07 ; + 17 18 2 0.1430 8.1800e+06 ; + 18 19 2 0.1360 1.0200e+07 ; + 19 20 2 0.1230 1.6600e+07 ; + 19 21 2 0.1390 1.0800e+07 ; + 21 22 2 0.1530 7.1500e+06 ; + 22 23 2 0.1530 7.1500e+06 ; + 23 24 2 0.1530 7.1500e+06 ; + 24 25 2 0.1530 7.1500e+06 ; + 25 26 2 0.1530 7.1500e+06 ; + 26 27 2 0.1530 7.1500e+06 ; + 27 28 2 0.1530 7.1500e+06 ; + 28 29 2 0.1530 7.1500e+06 ; + 29 30 2 0.1530 7.1500e+06 ; + 30 31 2 0.1530 7.1500e+06 ; + 31 32 2 0.1530 7.1500e+06 ; + 32 33 2 0.1530 7.1500e+06 ; + +[ pairs ] ;check what this is actually is... +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 17 1 + 13 16 1 + 13 17 1 ;changed this + 14 19 1 + 15 18 1 + 16 17 1 ;changed this + 17 20 1 + 18 21 1 ;added this + 19 22 1 + 20 23 1 + 20 21 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 ; + 2 3 4 2 109.50 520.00 ; + 3 4 5 2 109.50 520.00 ; + 3 4 7 2 109.50 520.00 ; + 5 4 7 2 109.50 520.00 ; + 4 5 6 2 109.50 450.00 ; + 4 7 8 2 109.50 520.00 ; + 7 8 9 2 120.00 530.00 ; + 8 9 10 2 109.60 450.00 ; + 8 9 11 2 109.60 450.00 ; + 8 9 12 2 103.00 420.00 ; + 10 9 11 2 120.00 780.00 ; + 10 9 12 2 109.60 450.00 ; + 11 9 12 2 109.60 450.00 ; + 9 12 13 2 120.00 530.00 ; + 12 13 14 2 111.00 530.00 ; + 13 14 15 2 109.50 520.00 ; + 14 15 16 2 109.50 450.00 ; + 14 17 18 2 111.00 530.00 ; + 17 18 19 2 109.50 450.00 ; + 18 19 20 2 124.00 730.00 ; + 18 19 21 2 115.00 610.00 ; added this + 20 19 21 2 121.00 685.00 ; + 19 21 22 2 109.50 520.00 ; + 21 22 23 2 111.00 530.00 ; + 22 23 24 2 111.00 530.00 ; + 23 24 25 2 111.00 530.00 ; + 24 25 26 2 111.00 530.00 ; + 25 26 27 2 111.00 530.00 ; + 26 27 28 2 111.00 530.00 ; + 27 28 29 2 111.00 530.00 ; + 28 29 30 2 111.00 530.00 ; + 30 31 32 2 111.00 530.00 ; + 31 32 33 2 111.00 530.00 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +1 2 3 4 1 0.000 1.26 3 ; +2 3 4 7 1 0.000 5.92 3 ; +3 4 5 6 1 0.000 1.26 3 ; +3 4 7 8 1 0.000 5.92 3 ; +4 7 8 9 1 0.000 3.77 3 ; +7 8 9 12 1 0.000 5.09 2 ; +7 8 9 12 1 0.000 3.19 3 ; +8 9 12 13 1 0.000 5.09 2 ; +8 9 12 13 1 0.000 3.19 3 ; +9 12 13 14 1 0.000 3.77 3 ; 0.000 1.26 3? +12 13 14 15 1 0.000 5.92 3 ;? +13 14 15 16 1 0.000 1.26 3 ;? +13 14 17 18 1 0.000 5.92 3 ;? ** +15 14 17 18 1 0.000 5.92 3 ;??? +14 17 18 19 1 0.000 1.26 3 ; +17 18 19 20 1 0.000 1.26 3 ; +17 18 19 21 1 180.000 24 2 ; +20 19 21 22 1 0.000 0.418 2 ;changed from 0.000 5.92 3 +19 21 22 23 1 0.000 5.92 3 ; +21 22 23 24 1 0.000 5.92 3 ; +22 23 24 25 1 0.000 5.92 3 ; +23 24 25 26 1 0.000 5.92 3 ; +24 25 26 27 1 0.000 5.92 3 ; +25 26 27 28 1 0.000 5.92 3 ; +26 27 28 29 1 0.000 5.92 3 ; +27 28 29 30 1 0.000 5.92 3 ; +30 31 32 33 1 0.000 5.92 3 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +3 5 7 4 2 35.26439 334.84617 ; L <== switched this...try this +; 15 13 17 14 2 35.26439 334.84617 ; try this - mayhaps switch 15 and 13, though this didn't seem to work last time + +; [ old dihedrals ] +; 12 13 14 17 1 0.000 5.92 3 ;? +; 17 18 20 19 1 180.000 16.7 2 ;?? +; 18 20 21 22 1 0.000 3.77 3 ; +; 2 3 4 5 1 0.000 5.92 3 ;? +; 7 8 9 10 1 0.000 3.14 2 ; added +; 7 8 9 10 1 0.000 1.05 3 ; added +; 7 8 9 11 1 0.000 3.14 2 ; added +; 7 8 9 11 1 0.000 1.05 3 ; added +; 7 8 9 12 1 0.000 3.14 2 ; added +; 7 8 9 12 1 0.000 1.05 3 ; added +; 8 9 12 13 1 0.000 3.14 2 ; added +; 8 9 12 13 1 0.000 1.05 3 ; added +; 7 8 9 10 1 0.000 5.09 2 ; +; 7 8 9 10 1 0.000 3.19 3 ; +; 7 8 9 11 1 0.000 5.09 2 ; +; 7 8 9 11 1 0.000 3.19 3 ; + +[ moleculetype ] +;name nrexcl +PPCS 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge ; total charge + 1 CH3 1 PPCS C1 35 0.400 15.035 + 2 CH3 1 PPCS C2 35 0.400 15.035 + 3 CH3 1 PPCS C3 35 0.400 15.035 + 4 NL 1 PPCS N4 35 -0.500 14.0067 + 5 CH2 1 PPCS C5 35 0.300 14.027 + 6 CH2 1 PPCS C6 0 0.400 14.027 + 7 OA 1 PPCS O7 0 -0.800 15.9994 + 8 P 1 PPCS P8 0 1.700 30.9738 + 9 OM 1 PPCS O9 0 -0.800 15.9994 + 10 OM 1 PPCS O10 0 -0.800 15.9994 + 11 OA 1 PPCS O11 0 -0.700 15.9994 + 12 CH2 1 PPCS C12 1 0.000 14.027 + 13 CH1 1 PPCS C13 2 0.000 13.019 + 14 N 1 PPCS N14 3 -0.280 14.0067 + 15 H 1 PPCS H15 3 0.280 1.008 + 16 C 1 PPCS C16 3 0.380 12.011 + 17 O 1 PPCS O17 3 -0.380 15.9994 + 18 CH2 1 PPCS C18 4 0.000 14.027 + 19 CH2 1 PPCS C19 5 0.000 14.027 + 20 CH2 1 PPCS C20 6 0.000 14.027 + 21 CH2 1 PPCS C21 7 0.000 14.027 + 22 CH2 1 PPCS C22 8 0.000 14.027 + 23 CH2 1 PPCS C23 9 0.000 14.027 + 24 CH2 1 PPCS C24 10 0.000 14.027 + 25 CH2 1 PPCS C25 11 0.000 14.027 + 26 CH2 1 PPCS C26 12 0.000 14.027 + 27 CH2 1 PPCS C27 13 0.000 14.027 + 28 CH2 1 PPCS C28 14 0.000 14.027 + 29 CH2 1 PPCS C29 15 0.000 14.027 + 30 CH2 1 PPCS C30 16 0.000 14.027 + 31 CH2 1 PPCS C31 17 0.000 14.027 + 32 CH3 1 PPCS C32 18 0.000 15.035 + 33 CH1 1 PPCS C33 19 0.150 13.019 + 34 OA 1 PPCS O34 19 -0.548 15.9994 + 35 H 1 PPCS H35 19 0.398 1.008 + 36 CH1 1 PPCS C36 20 0.000 13.019 + 37 CH1 1 PPCS C37 21 0.000 13.019 + 38 CH2 1 PPCS C38 22 0.000 14.027 + 39 CH2 1 PPCS C39 23 0.000 14.027 + 40 CH2 1 PPCS C40 24 0.000 14.027 + 41 CH2 1 PPCS C41 25 0.000 14.027 + 42 CH2 1 PPCS C42 26 0.000 14.027 + 43 CH2 1 PPCS C43 27 0.000 14.027 + 44 CH2 1 PPCS C44 28 0.000 14.027 + 45 CH2 1 PPCS C45 29 0.000 14.027 + 46 CH2 1 PPCS C46 30 0.000 14.027 + 47 CH2 1 PPCS C47 31 0.000 14.027 + 48 CH2 1 PPCS C48 32 0.000 14.027 + 49 CH2 1 PPCS C49 33 0.000 14.027 + 50 CH3 1 PPCS C50 34 0.000 15.035 + +[ bonds ] +; ai aj funct c0 c1 ; bond type (in ffgmxbon) + 1 4 1 0.14700 376560. ; NL-CH3 (used: NL-CH2) + 2 4 1 0.14700 376560. ; NL-CH3 + 3 4 1 0.14700 376560. ; NL-CH3 + 4 5 1 0.14700 376560. ; NL-CH2 + 5 6 1 0.15300 334720. ; CH2-CH2 + 6 7 1 0.14300 251040. ; CH2-OS + 7 8 1 0.16100 251040. ; OS-P + 8 9 1 0.14800 376560. ; P-OM + 8 10 1 0.14800 376560. ; P-OM + 8 11 1 0.16100 251040. ; P-OS + 11 12 1 0.14300 251040. ; OS-CH2 + 12 13 1 0.15300 334720. ; CH2-CH1 + 13 14 1 0.14700 376560. ; CH1-N + 14 15 1 0.10000 374468. ; N-H + 14 16 1 0.13300 418400. ; N-C + 16 17 1 0.12300 502080. ; C=0 + 16 18 1 0.15300 334720. ; C-CH2 + 18 19 1 0.15300 334720. ; CH2-CH2 + 19 20 1 0.15300 334720. ; CH2-CH2 + 20 21 1 0.15300 334720. ; CH2-CH2 + 21 22 1 0.15300 334720. ; CH2-CH2 + 22 23 1 0.15300 334720. ; CH2-CH2 + 23 24 1 0.15300 334720. ; CH2-CH2 + 24 25 1 0.15300 334720. ; CH2-CH2 + 25 26 1 0.15300 334720. ; CH2-CH2 + 26 27 1 0.15300 334720. ; CH2-CH2 + 27 28 1 0.15300 334720. ; CH2-CH2 + 28 29 1 0.15300 334720. ; CH2-CH2 + 29 30 1 0.15300 334720. ; CH2-CH2 + 30 31 1 0.15300 334720. ; CH2-CH2 + 31 32 1 0.15300 334720. ; CH2-CH3 + 13 33 1 0.15300 334720. ; CH1-CH1 + 33 34 1 0.14300 334720. ; CH1-OA + 34 35 1 0.10000 313800. ; OA-HO + 33 36 1 0.15300 334720. ; CH1-CH1 + 36 37 1 0.13900 418400. ; CH1=CH1 + 37 38 1 0.15300 334720. ; CH1-CH2 + 38 39 1 0.15300 334720. ; CH2-CH2 + 39 40 1 0.15300 334720. ; CH2-CH2 + 40 41 1 0.15300 334720. ; CH2-CH2 + 41 42 1 0.15300 334720. ; CH2-CH2 + 42 43 1 0.15300 334720. ; CH2-CH2 + 43 44 1 0.15300 334720. ; CH2-CH2 + 44 45 1 0.15300 334720. ; CH2-CH2 + 45 46 1 0.15300 334720. ; CH2-CH2 + 46 47 1 0.15300 334720. ; CH2-CH2 + 47 48 1 0.15300 334720. ; CH2-CH2 + 48 49 1 0.15300 334720. ; CH2-CH2 + 49 50 1 0.15300 334720. ; CH2-CH3 + + +[ pairs ] +; ai aj funct c0 c1 ; pair type in ffgmxnb.itp + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 33 1 + 12 15 1 + 12 16 1 + 12 34 1 + 12 36 1 + 13 17 1 + 13 18 1 + 13 35 1 + 13 37 1 + 14 19 1 + 14 34 1 + 14 36 1 + 15 17 1 + 15 33 1 + 15 18 1 + 16 20 1 + 16 33 1 + 17 19 1 + 33 38 1 + 34 37 1 + 35 36 1 + 36 39 1 + +[ angles ] +; ai aj ak funct th0 cth ; angletype (ffgmx) + 1 4 2 1 109.500 334.720 ; used: H-NL-H + 1 4 3 1 109.500 334.720 ; used: H-NL-H + 1 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 2 4 3 1 109.500 334.720 ; used: H-NL-H + 2 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 3 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 4 5 6 1 109.500 460.240 ; NL-CH2-CH2 + 5 6 7 1 107.900 460.240 ; CH2-CH2-OS + 6 7 8 1 120.000 397.480 ; CH2-OS-P + 7 8 9 1 109.600 397.480 ; OS-P-OM + 7 8 10 1 109.600 397.480 ; OS-P-OM + 7 8 11 1 103.000 397.480 ; OS-P-OS + 8 11 12 1 120.000 397.480 ; P-OS-CH2 + 9 8 10 1 120.000 585.760 ; OM-P-OM + 9 8 11 1 109.600 397.480 ; OM-P-OS + 10 8 11 1 109.600 397.480 ; OM-P-OS + 11 12 13 1 111.000 460.240 ; OS-CH2-CH1 + 12 13 14 1 109.500 460.240 ; CH2-CH1-N + 12 13 33 1 109.500 460.240 ; CH2-CH1-CH2 + 13 14 15 1 115.000 376.560 ; CH1-N-H + 13 14 16 1 122.000 502.080 ; CH1-N-C + 13 33 34 1 109.500 460.240 ; CH1-CH1-OA + 13 33 36 1 111.000 460.240 ; CH1-CH1-CH1 + 14 16 17 1 124.000 502.080 ; N-C=O + 14 16 18 1 115.000 502.080 ; N-C-CH2 + 14 13 33 1 109.500 460.240 ; N-CH1-CH2 + 15 14 16 1 123.000 292.880 ; H-N-C + 16 18 19 1 111.000 460.240 ; C-CH2-CH2 + 17 16 18 1 121.000 502.080 ; O=C-CH2 + 18 19 20 1 111.000 460.240 ; CH2-CH2-CH2 + 19 20 21 1 111.000 460.240 ; CH2-CH2-CH2 + 20 21 22 1 111.000 460.240 ; CH2-CH2-CH2 + 21 22 23 1 111.000 460.240 ; CH2-CH2-CH2 + 22 23 24 1 111.000 460.240 ; CH2-CH2-CH2 + 23 24 25 1 111.000 460.240 ; CH2-CH2-CH2 + 24 25 26 1 111.000 460.240 ; CH2-CH2-CH2 + 25 26 27 1 111.000 460.240 ; CH2-CH2-CH2 + 26 27 28 1 111.000 460.240 ; CH2-CH2-CH2 + 27 28 29 1 111.000 460.240 ; CH2-CH2-CH2 + 28 29 30 1 111.000 460.240 ; CH2-CH2-CH2 + 29 30 31 1 111.000 460.240 ; CH2-CH2-CH2 + 30 31 32 1 111.000 460.240 ; CH2-CH2-CH3 + 33 34 35 1 109.500 397.480 ; CH2-OA-HO + 33 36 37 1 120.000 502.080 ; CH1-CH1=CH1 (popc.itp) + 34 33 36 1 109.500 460.240 ; OA-CH2-CH1 + 36 37 38 1 120.000 502.080 ; CH1=CH1-CH2 (popc.itp) + 37 38 39 1 111.000 460.240 ; CH1-CH2-CH2 + 38 39 40 1 111.000 460.240 ; CH2-CH2-CH2 + 39 40 41 1 111.000 460.240 ; CH2-CH2-CH2 + 40 41 42 1 111.000 460.240 ; CH2-CH2-CH2 + 41 42 43 1 111.000 460.240 ; CH2-CH2-CH2 + 42 43 44 1 111.000 460.240 ; CH2-CH2-CH2 + 43 44 45 1 111.000 460.240 ; CH2-CH2-CH2 + 44 45 46 1 111.000 460.240 ; CH2-CH2-CH2 + 45 46 47 1 111.000 460.240 ; CH2-CH2-CH2 + 46 47 48 1 111.000 460.240 ; CH2-CH2-CH2 + 47 48 49 1 111.000 460.240 ; CH2-CH2-CH2 + 48 49 50 1 111.000 460.240 ; CH2-CH2-CH2 + +[ dihedrals ] ; propers +; ai aj ak al funct phi0 cp mult ; type in ffgmx +1 4 5 6 1 0.000 3.766 3 ; NL-CH2 +4 5 6 7 1 0.000 5.858 3 ; CH2-CH2 +5 6 7 8 1 0.000 3.766 3 ; CH2-OS +6 7 8 9 1 0.000 1.046 3 ; OS-P +6 7 8 9 1 0.000 3.138 2 ; OS-P +7 8 11 12 1 0.000 1.046 3 ; P-OS +7 8 11 12 1 0.000 3.138 2 ; P-OS +8 11 12 13 1 0.000 3.766 3 ; OS-CH2 +11 12 13 14 1 0.000 5.858 3 ; CH2-CH1 +12 13 14 15 1 180.000 0.418 6 ; CH1-N +13 14 16 18 1 180.000 33.472 2 ; N-C +14 16 18 19 1 0.000 0.418 6 ; C-CH2 +16 18 19 20 1 0.000 5.92 3 ; CH2-CH2 +18 19 20 21 1 0.000 5.92 3 ; CH2-CH2 +19 20 21 22 1 0.000 5.92 3 ; CH2-CH2 +20 21 22 23 1 0.000 5.92 3 ; CH2-CH2 +21 22 23 24 1 0.000 5.92 3 ; CH2-CH2 +22 23 24 25 1 0.000 5.92 3 ; CH2-CH2 +23 24 25 26 1 0.000 5.92 3 ; CH2-CH2 +24 25 26 27 1 0.000 5.92 3 ; CH2-CH2 +25 26 27 28 1 0.000 5.92 3 ; CH2-CH2 +26 27 28 29 1 0.000 5.92 3 ; CH2-CH2 +27 28 29 30 1 0.000 5.92 3 ; CH2-CH2 +28 29 30 31 1 0.000 5.92 3 ; CH2-CH2 +29 30 31 32 1 0.000 5.92 3 ; CH2-CH2 +13 33 34 35 1 0.000 1.255 3 ; CH2-OA +13 33 36 37 1 0.000 5.858 3 ; CH2-CH1 +36 37 38 39 1 0.000 5.858 3 ; CH1-CH2 +37 38 39 40 1 0.000 5.92 3 ; CH2-CH2 +38 39 40 41 1 0.000 5.92 3 ; CH2-CH2 +39 40 41 42 1 0.000 5.92 3 ; CH2-CH2 +40 41 42 43 1 0.000 5.92 3 ; CH2-CH2 +41 42 43 44 1 0.000 5.92 3 ; CH2-CH2 +42 43 44 45 1 0.000 5.92 3 ; CH2-CH2 +43 44 45 46 1 0.000 5.92 3 ; CH2-CH2 +44 45 46 47 1 0.000 5.92 3 ; CH2-CH2 +45 46 47 48 1 0.000 5.92 3 ; CH2-CH2 +46 47 48 49 1 0.000 5.92 3 ; CH2-CH2 +47 48 49 50 1 0.000 5.92 3 ; CH2-CH2 + +[ dihedrals ] ; impropers +; ai aj ak al funct q0 cq +16 18 14 17 2 0.000 167.36 ; peptide bond +14 16 13 15 2 0.000 167.36 ; peptide bond +13 12 14 33 2 35.264 334.72 ; tetra-C (from ALA) +33 13 34 36 2 35.264 334.72 ; tetra-C (from 1-lauroyl-glyc) +14 13 34 33 2 0.000 167.36 ; D-erythro +33 38 36 37 2 0.000 167.36 ; CH1=CH1 (trans) + + + +; Include chain topologies +; +; File 'protein_Protein_chain_A.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LYS rtp LYSH q +2.0 +1 NL_ 1 LYS N 1 0.0912168 14.0067 ; qtot 0.129 +2 H_ 1 LYS H1 1 0.175362 1.008 ; qtot 0.377 +3 H_ 1 LYS H2 1 0.175362 1.008 ; qtot 0.625 +4 H_ 1 LYS H3 1 0.175362 1.008 ; qtot 0.873 +5 CH1_ 1 LYS CA 2 0.0898026 13.019 ; qtot 1 +6 CH2_ 1 LYS CB 2 0 14.027 ; qtot 1 +7 CH2_ 1 LYS CG 3 0 14.027 ; qtot 1 +8 CH2_ 1 LYS CD 3 0 14.027 ; qtot 1 +9 CH2_ 1 LYS CE 4 0.0898026 14.027 ; qtot 1.127 +10 NL_ 1 LYS NZ 4 0.0912168 14.0067 ; qtot 1.256 +11 H_ 1 LYS HZ1 4 0.175362 1.008 ; qtot 1.504 +12 H_ 1 LYS HZ2 4 0.175362 1.008 ; qtot 1.752 +13 H_ 1 LYS HZ3 4 0.175362 1.008 ; qtot 2 +14 C_ 1 LYS C 5 0.318198 12.011 ; qtot 2.45 +15 O_ 1 LYS O 5 -0.318198 15.9994 ; qtot 2 +; residue 2 ILE_ rtp ILE q 0.0 +16 N_ 2 ILE N 6 -0.219203 14.0067 ; qtot 1.69 +17 H_ 2 ILE H 6 0.219203 1.008 ; qtot 2 +18 CH1_ 2 ILE CA 7 0 13.019 ; qtot 2 +19 CH1_ 2 ILE CB 8 0 13.019 ; qtot 2 +20 CH2_ 2 ILE CG1 8 0 14.027 ; qtot 2 +21 CH3_ 2 ILE CG2 8 0 15.035 ; qtot 2 +22 CH3_ 2 ILE CD 8 0 15.035 ; qtot 2 +23 C_ 2 ILE C 9 0.318198 12.011 ; qtot 2.45 +24 O_ 2 ILE O 9 -0.318198 15.9994 ; qtot 2 +; residue 3 PRO_ rtp PRO q 0.0 +25 N_ 3 PRO N 10 0 14.0067 ; qtot 2 +26 CH1_ 3 PRO CA 11 0 13.019 ; qtot 2 +27 CH2r_ 3 PRO CB 11 0 14.027 ; qtot 2 +28 CH2r_ 3 PRO CG 12 0 14.027 ; qtot 2 +29 CH2r_ 3 PRO CD 12 0 14.027 ; qtot 2 +30 C_ 3 PRO C 13 0.318198 12.011 ; qtot 2.45 +31 O_ 3 PRO O 13 -0.318198 15.9994 ; qtot 2 +; residue 4 SER_ rtp SER q 0.0 +32 N_ 4 SER N 14 -0.219203 14.0067 ; qtot 1.69 +33 H_ 4 SER H 14 0.219203 1.008 ; qtot 2 +34 CH1_ 4 SER CA 15 0 13.019 ; qtot 2 +35 CH2_ 4 SER CB 16 0.18809 14.027 ; qtot 2.266 +36 OA_ 4 SER OG 16 -0.47659 15.9994 ; qtot 1.592 +37 H_ 4 SER HG 16 0.2885 1.008 ; qtot 2 +38 C_ 4 SER C 17 0.318198 12.011 ; qtot 2.45 +39 O_ 4 SER O 17 -0.318198 15.9994 ; qtot 2 +; residue 5 ILE_ rtp ILE q 0.0 +40 N_ 5 ILE N 18 -0.219203 14.0067 ; qtot 1.69 +41 H_ 5 ILE H 18 0.219203 1.008 ; qtot 2 +42 CH1_ 5 ILE CA 19 0 13.019 ; qtot 2 +43 CH1_ 5 ILE CB 20 0 13.019 ; qtot 2 +44 CH2_ 5 ILE CG1 20 0 14.027 ; qtot 2 +45 CH3_ 5 ILE CG2 20 0 15.035 ; qtot 2 +46 CH3_ 5 ILE CD 20 0 15.035 ; qtot 2 +47 C_ 5 ILE C 21 0.318198 12.011 ; qtot 2.45 +48 O_ 5 ILE O 21 -0.318198 15.9994 ; qtot 2 +; residue 6 ALA_ rtp ALA q 0.0 +49 N_ 6 ALA N 22 -0.219203 14.0067 ; qtot 1.69 +50 H_ 6 ALA H 22 0.219203 1.008 ; qtot 2 +51 CH1_ 6 ALA CA 23 0 13.019 ; qtot 2 +52 CH3_ 6 ALA CB 23 0 15.035 ; qtot 2 +53 C_ 6 ALA C 24 0.318198 12.011 ; qtot 2.45 +54 O_ 6 ALA O 24 -0.318198 15.9994 ; qtot 2 +; residue 7 THR_ rtp THR q 0.0 +55 N_ 7 THR N 25 -0.219203 14.0067 ; qtot 1.69 +56 H_ 7 THR H 25 0.219203 1.008 ; qtot 2 +57 CH1_ 7 THR CA 26 0 13.019 ; qtot 2 +58 CH1_ 7 THR CB 27 0.18809 13.019 ; qtot 2.266 +59 OA_ 7 THR OG1 27 -0.47659 15.9994 ; qtot 1.592 +60 H_ 7 THR HG1 27 0.2885 1.008 ; qtot 2 +61 CH3_ 7 THR CG2 28 0 15.035 ; qtot 2 +62 C_ 7 THR C 29 0.318198 12.011 ; qtot 2.45 +63 O_ 7 THR O 29 -0.318198 15.9994 ; qtot 2 +; residue 8 GLY_ rtp GLY q 0.0 +64 N_ 8 GLY N 30 -0.219203 14.0067 ; qtot 1.69 +65 H_ 8 GLY H 30 0.219203 1.008 ; qtot 2 +66 CH2_ 8 GLY CA 31 0 14.027 ; qtot 2 +67 C_ 8 GLY C 32 0.318198 12.011 ; qtot 2.45 +68 O_ 8 GLY O 32 -0.318198 15.9994 ; qtot 2 +; residue 9 MET_ rtp MET q 0.0 +69 N_ 9 MET N 33 -0.219203 14.0067 ; qtot 1.69 +70 H_ 9 MET H 33 0.219203 1.008 ; qtot 2 +71 CH1_ 9 MET CA 34 0 13.019 ; qtot 2 +72 CH2_ 9 MET CB 34 0 14.027 ; qtot 2 +73 CH2_ 9 MET CG 35 0.170413 14.027 ; qtot 2.241 +74 S_ 9 MET SD 35 -0.340825 32.06 ; qtot 1.759 +75 CH3_ 9 MET CE 35 0.170413 15.035 ; qtot 2 +76 C_ 9 MET C 36 0.318198 12.011 ; qtot 2.45 +77 O_ 9 MET O 36 -0.318198 15.9994 ; qtot 2 +; residue 10 VAL_ rtp VAL q 0.0 +78 N_ 10 VAL N 37 -0.219203 14.0067 ; qtot 1.69 +79 H_ 10 VAL H 37 0.219203 1.008 ; qtot 2 +80 CH1_ 10 VAL CA 38 0 13.019 ; qtot 2 +81 CH1_ 10 VAL CB 38 0 13.019 ; qtot 2 +82 CH3_ 10 VAL CG1 38 0 15.035 ; qtot 2 +83 CH3_ 10 VAL CG2 38 0 15.035 ; qtot 2 +84 C_ 10 VAL C 39 0.318198 12.011 ; qtot 2.45 +85 O_ 10 VAL O 39 -0.318198 15.9994 ; qtot 2 +; residue 11 GLY_ rtp GLY q 0.0 +86 N_ 11 GLY N 40 -0.219203 14.0067 ; qtot 1.69 +87 H_ 11 GLY H 40 0.219203 1.008 ; qtot 2 +88 CH2_ 11 GLY CA 41 0 14.027 ; qtot 2 +89 C_ 11 GLY C 42 0.318198 12.011 ; qtot 2.45 +90 O_ 11 GLY O 42 -0.318198 15.9994 ; qtot 2 +; residue 12 ALA_ rtp ALA q 0.0 +91 N_ 12 ALA N 43 -0.219203 14.0067 ; qtot 1.69 +92 H_ 12 ALA H 43 0.219203 1.008 ; qtot 2 +93 CH1_ 12 ALA CA 44 0 13.019 ; qtot 2 +94 CH3_ 12 ALA CB 44 0 15.035 ; qtot 2 +95 C_ 12 ALA C 45 0.318198 12.011 ; qtot 2.45 +96 O_ 12 ALA O 45 -0.318198 15.9994 ; qtot 2 +; residue 13 LEU_ rtp LEU q 0.0 +97 N_ 13 LEU N 46 -0.219203 14.0067 ; qtot 1.69 +98 H_ 13 LEU H 46 0.219203 1.008 ; qtot 2 +99 CH1_ 13 LEU CA 47 0 13.019 ; qtot 2 +100 CH2_ 13 LEU CB 47 0 14.027 ; qtot 2 +101 CH1_ 13 LEU CG 48 0 13.019 ; qtot 2 +102 CH3_ 13 LEU CD1 48 0 15.035 ; qtot 2 +103 CH3_ 13 LEU CD2 48 0 15.035 ; qtot 2 +104 C_ 13 LEU C 49 0.318198 12.011 ; qtot 2.45 +105 O_ 13 LEU O 49 -0.318198 15.9994 ; qtot 2 +; residue 14 LEU_ rtp LEU q 0.0 +106 N_ 14 LEU N 50 -0.219203 14.0067 ; qtot 1.69 +107 H_ 14 LEU H 50 0.219203 1.008 ; qtot 2 +108 CH1_ 14 LEU CA 51 0 13.019 ; qtot 2 +109 CH2_ 14 LEU CB 51 0 14.027 ; qtot 2 +110 CH1_ 14 LEU CG 52 0 13.019 ; qtot 2 +111 CH3_ 14 LEU CD1 52 0 15.035 ; qtot 2 +112 CH3_ 14 LEU CD2 52 0 15.035 ; qtot 2 +113 C_ 14 LEU C 53 0.318198 12.011 ; qtot 2.45 +114 O_ 14 LEU O 53 -0.318198 15.9994 ; qtot 2 +; residue 15 LEU_ rtp LEU q 0.0 +115 N_ 15 LEU N 54 -0.219203 14.0067 ; qtot 1.69 +116 H_ 15 LEU H 54 0.219203 1.008 ; qtot 2 +117 CH1_ 15 LEU CA 55 0 13.019 ; qtot 2 +118 CH2_ 15 LEU CB 55 0 14.027 ; qtot 2 +119 CH1_ 15 LEU CG 56 0 13.019 ; qtot 2 +120 CH3_ 15 LEU CD1 56 0 15.035 ; qtot 2 +121 CH3_ 15 LEU CD2 56 0 15.035 ; qtot 2 +122 C_ 15 LEU C 57 0.318198 12.011 ; qtot 2.45 +123 O_ 15 LEU O 57 -0.318198 15.9994 ; qtot 2 +; residue 16 LEU_ rtp LEU q 0.0 +124 N_ 16 LEU N 58 -0.219203 14.0067 ; qtot 1.69 +125 H_ 16 LEU H 58 0.219203 1.008 ; qtot 2 +126 CH1_ 16 LEU CA 59 0 13.019 ; qtot 2 +127 CH2_ 16 LEU CB 59 0 14.027 ; qtot 2 +128 CH1_ 16 LEU CG 60 0 13.019 ; qtot 2 +129 CH3_ 16 LEU CD1 60 0 15.035 ; qtot 2 +130 CH3_ 16 LEU CD2 60 0 15.035 ; qtot 2 +131 C_ 16 LEU C 61 0.318198 12.011 ; qtot 2.45 +132 O_ 16 LEU O 61 -0.318198 15.9994 ; qtot 2 +; residue 17 LEU_ rtp LEU q 0.0 +133 N_ 17 LEU N 62 -0.219203 14.0067 ; qtot 1.69 +134 H_ 17 LEU H 62 0.219203 1.008 ; qtot 2 +135 CH1_ 17 LEU CA 63 0 13.019 ; qtot 2 +136 CH2_ 17 LEU CB 63 0 14.027 ; qtot 2 +137 CH1_ 17 LEU CG 64 0 13.019 ; qtot 2 +138 CH3_ 17 LEU CD1 64 0 15.035 ; qtot 2 +139 CH3_ 17 LEU CD2 64 0 15.035 ; qtot 2 +140 C_ 17 LEU C 65 0.318198 12.011 ; qtot 2.45 +141 O_ 17 LEU O 65 -0.318198 15.9994 ; qtot 2 +; residue 18 VAL_ rtp VAL q 0.0 +142 N_ 18 VAL N 66 -0.219203 14.0067 ; qtot 1.69 +143 H_ 18 VAL H 66 0.219203 1.008 ; qtot 2 +144 CH1_ 18 VAL CA 67 0 13.019 ; qtot 2 +145 CH1_ 18 VAL CB 67 0 13.019 ; qtot 2 +146 CH3_ 18 VAL CG1 67 0 15.035 ; qtot 2 +147 CH3_ 18 VAL CG2 67 0 15.035 ; qtot 2 +148 C_ 18 VAL C 68 0.318198 12.011 ; qtot 2.45 +149 O_ 18 VAL O 68 -0.318198 15.9994 ; qtot 2 +; residue 19 VAL_ rtp VAL q 0.0 +150 N_ 19 VAL N 69 -0.219203 14.0067 ; qtot 1.69 +151 H_ 19 VAL H 69 0.219203 1.008 ; qtot 2 +152 CH1_ 19 VAL CA 70 0 13.019 ; qtot 2 +153 CH1_ 19 VAL CB 70 0 13.019 ; qtot 2 +154 CH3_ 19 VAL CG1 70 0 15.035 ; qtot 2 +155 CH3_ 19 VAL CG2 70 0 15.035 ; qtot 2 +156 C_ 19 VAL C 71 0.318198 12.011 ; qtot 2.45 +157 O_ 19 VAL O 71 -0.318198 15.9994 ; qtot 2 +; residue 20 ALA_ rtp ALA q 0.0 +158 N_ 20 ALA N 72 -0.219203 14.0067 ; qtot 1.69 +159 H_ 20 ALA H 72 0.219203 1.008 ; qtot 2 +160 CH1_ 20 ALA CA 73 0 13.019 ; qtot 2 +161 CH3_ 20 ALA CB 73 0 15.035 ; qtot 2 +162 C_ 20 ALA C 74 0.318198 12.011 ; qtot 2.45 +163 O_ 20 ALA O 74 -0.318198 15.9994 ; qtot 2 +; residue 21 LEU_ rtp LEU q 0.0 +164 N_ 21 LEU N 75 -0.219203 14.0067 ; qtot 1.69 +165 H_ 21 LEU H 75 0.219203 1.008 ; qtot 2 +166 CH1_ 21 LEU CA 76 0 13.019 ; qtot 2 +167 CH2_ 21 LEU CB 76 0 14.027 ; qtot 2 +168 CH1_ 21 LEU CG 77 0 13.019 ; qtot 2 +169 CH3_ 21 LEU CD1 77 0 15.035 ; qtot 2 +170 CH3_ 21 LEU CD2 77 0 15.035 ; qtot 2 +171 C_ 21 LEU C 78 0.318198 12.011 ; qtot 2.45 +172 O_ 21 LEU O 78 -0.318198 15.9994 ; qtot 2 +; residue 22 GLY_ rtp GLY q 0.0 +173 N_ 22 GLY N 79 -0.219203 14.0067 ; qtot 1.69 +174 H_ 22 GLY H 79 0.219203 1.008 ; qtot 2 +175 CH2_ 22 GLY CA 80 0 14.027 ; qtot 2 +176 C_ 22 GLY C 81 0.318198 12.011 ; qtot 2.45 +177 O_ 22 GLY O 81 -0.318198 15.9994 ; qtot 2 +; residue 23 ILE_ rtp ILE q 0.0 +178 N_ 23 ILE N 82 -0.219203 14.0067 ; qtot 1.69 +179 H_ 23 ILE H 82 0.219203 1.008 ; qtot 2 +180 CH1_ 23 ILE CA 83 0 13.019 ; qtot 2 +181 CH1_ 23 ILE CB 84 0 13.019 ; qtot 2 +182 CH2_ 23 ILE CG1 84 0 14.027 ; qtot 2 +183 CH3_ 23 ILE CG2 84 0 15.035 ; qtot 2 +184 CH3_ 23 ILE CD 84 0 15.035 ; qtot 2 +185 C_ 23 ILE C 85 0.318198 12.011 ; qtot 2.45 +186 O_ 23 ILE O 85 -0.318198 15.9994 ; qtot 2 +; residue 24 GLY_ rtp GLY q 0.0 +187 N_ 24 GLY N 86 -0.219203 14.0067 ; qtot 1.69 +188 H_ 24 GLY H 86 0.219203 1.008 ; qtot 2 +189 CH2_ 24 GLY CA 87 0 14.027 ; qtot 2 +190 C_ 24 GLY C 88 0.318198 12.011 ; qtot 2.45 +191 O_ 24 GLY O 88 -0.318198 15.9994 ; qtot 2 +; residue 25 LEU_ rtp LEU q 0.0 +192 N_ 25 LEU N 89 -0.219203 14.0067 ; qtot 1.69 +193 H_ 25 LEU H 89 0.219203 1.008 ; qtot 2 +194 CH1_ 25 LEU CA 90 0 13.019 ; qtot 2 +195 CH2_ 25 LEU CB 90 0 14.027 ; qtot 2 +196 CH1_ 25 LEU CG 91 0 13.019 ; qtot 2 +197 CH3_ 25 LEU CD1 91 0 15.035 ; qtot 2 +198 CH3_ 25 LEU CD2 91 0 15.035 ; qtot 2 +199 C_ 25 LEU C 92 0.318198 12.011 ; qtot 2.45 +200 O_ 25 LEU O 92 -0.318198 15.9994 ; qtot 2 +; residue 26 PHE_ rtp PHE q 0.0 +201 N_ 26 PHE N 93 -0.219203 14.0067 ; qtot 1.69 +202 H_ 26 PHE H 93 0.219203 1.008 ; qtot 2 +203 CH1_ 26 PHE CA 94 0 13.019 ; qtot 2 +204 CH2_ 26 PHE CB 94 0 14.027 ; qtot 2 +205 C_ 26 PHE CG 94 0 12.011 ; qtot 2 +206 C_ 26 PHE CD1 95 -0.0989949 12.011 ; qtot 1.86 +207 HC_ 26 PHE HD1 95 0.0989949 1.008 ; qtot 2 +208 C_ 26 PHE CD2 96 -0.0989949 12.011 ; qtot 1.86 +209 HC_ 26 PHE HD2 96 0.0989949 1.008 ; qtot 2 +210 C_ 26 PHE CE1 97 -0.0989949 12.011 ; qtot 1.86 +211 HC_ 26 PHE HE1 97 0.0989949 1.008 ; qtot 2 +212 C_ 26 PHE CE2 98 -0.0989949 12.011 ; qtot 1.86 +213 HC_ 26 PHE HE2 98 0.0989949 1.008 ; qtot 2 +214 C_ 26 PHE CZ 99 -0.0989949 12.011 ; qtot 1.86 +215 HC_ 26 PHE HZ 99 0.0989949 1.008 ; qtot 2 +216 C_ 26 PHE C 100 0.318198 12.011 ; qtot 2.45 +217 O_ 26 PHE O 100 -0.318198 15.9994 ; qtot 2 +; residue 27 MET_ rtp MET q 0.0 +218 N_ 27 MET N 101 -0.219203 14.0067 ; qtot 1.69 +219 H_ 27 MET H 101 0.219203 1.008 ; qtot 2 +220 CH1_ 27 MET CA 102 0 13.019 ; qtot 2 +221 CH2_ 27 MET CB 102 0 14.027 ; qtot 2 +222 CH2_ 27 MET CG 103 0.170413 14.027 ; qtot 2.241 +223 S_ 27 MET SD 103 -0.340825 32.06 ; qtot 1.759 +224 CH3_ 27 MET CE 103 0.170413 15.035 ; qtot 2 +225 C_ 27 MET C 104 0.318198 12.011 ; qtot 2.45 +226 O_ 27 MET O 104 -0.318198 15.9994 ; qtot 2 +; residue 28 ARG_ rtp ARG q +1.0 +227 N_ 28 ARG N 105 -0.219203 14.0067 ; qtot 1.69 +228 H_ 28 ARG H 105 0.219203 1.008 ; qtot 2 +229 CH1_ 28 ARG CA 106 0 13.019 ; qtot 2 +230 CH2_ 28 ARG CB 106 0 14.027 ; qtot 2 +231 CH2_ 28 ARG CG 106 0 14.027 ; qtot 2 +232 CH2_ 28 ARG CD 107 0.0636396 14.027 ; qtot 2.09 +233 NE_ 28 ARG NE 107 -0.0777817 14.0067 ; qtot 1.98 +234 H_ 28 ARG HE 107 0.169706 1.008 ; qtot 2.22 +235 C_ 28 ARG CZ 107 0.240416 12.011 ; qtot 2.56 +236 NZ_ 28 ARG NH1 107 -0.183848 14.0067 ; qtot 2.3 +237 H_ 28 ARG HH11 107 0.169706 1.008 ; qtot 2.54 +238 H_ 28 ARG HH12 107 0.169706 1.008 ; qtot 2.78 +239 NZ_ 28 ARG NH2 107 -0.183848 14.0067 ; qtot 2.52 +240 H_ 28 ARG HH21 107 0.169706 1.008 ; qtot 2.76 +241 H_ 28 ARG HH22 107 0.169706 1.008 ; qtot 3 +242 C_ 28 ARG C 108 0.318198 12.011 ; qtot 3.45 +243 O_ 28 ARG O 108 -0.318198 15.9994 ; qtot 3 +; residue 29 ARG_ rtp ARG q +1.0 +244 N_ 29 ARG N 109 -0.219203 14.0067 ; qtot 2.69 +245 H_ 29 ARG H 109 0.219203 1.008 ; qtot 3 +246 CH1_ 29 ARG CA 110 0 13.019 ; qtot 3 +247 CH2_ 29 ARG CB 110 0 14.027 ; qtot 3 +248 CH2_ 29 ARG CG 110 0 14.027 ; qtot 3 +249 CH2_ 29 ARG CD 111 0.0636396 14.027 ; qtot 3.09 +250 NE_ 29 ARG NE 111 -0.0777817 14.0067 ; qtot 2.98 +251 H_ 29 ARG HE 111 0.169706 1.008 ; qtot 3.22 +252 C_ 29 ARG CZ 111 0.240416 12.011 ; qtot 3.56 +253 NZ_ 29 ARG NH1 111 -0.183848 14.0067 ; qtot 3.3 +254 H_ 29 ARG HH11 111 0.169706 1.008 ; qtot 3.54 +255 H_ 29 ARG HH12 111 0.169706 1.008 ; qtot 3.78 +256 NZ_ 29 ARG NH2 111 -0.183848 14.0067 ; qtot 3.52 +257 H_ 29 ARG HH21 111 0.169706 1.008 ; qtot 3.76 +258 H_ 29 ARG HH22 111 0.169706 1.008 ; qtot 4 +259 C_ 29 ARG C 112 0.318198 12.011 ; qtot 4.45 +260 O_ 29 ARG O 112 -0.318198 15.9994 ; qtot 4 +; residue 30 ARG_ rtp ARG q 0.0 +261 N_ 30 ARG N 113 -0.219203 14.0067 ; qtot 3.69 +262 H_ 30 ARG H 113 0.219203 1.008 ; qtot 4 +263 CH1_ 30 ARG CA 114 0 13.019 ; qtot 4 +264 CH2_ 30 ARG CB 114 0 14.027 ; qtot 4 +265 CH2_ 30 ARG CG 114 0 14.027 ; qtot 4 +266 CH2_ 30 ARG CD 115 0.0636396 14.027 ; qtot 4.09 +267 NE_ 30 ARG NE 115 -0.0777817 14.0067 ; qtot 3.98 +268 H_ 30 ARG HE 115 0.169706 1.008 ; qtot 4.22 +269 C_ 30 ARG CZ 115 0.240416 12.011 ; qtot 4.56 +270 NZ_ 30 ARG NH1 115 -0.183848 14.0067 ; qtot 4.3 +271 H_ 30 ARG HH11 115 0.169706 1.008 ; qtot 4.54 +272 H_ 30 ARG HH12 115 0.169706 1.008 ; qtot 4.78 +273 NZ_ 30 ARG NH2 115 -0.183848 14.0067 ; qtot 4.52 +274 H_ 30 ARG HH21 115 0.169706 1.008 ; qtot 4.76 +275 H_ 30 ARG HH22 115 0.169706 1.008 ; qtot 5 +276 C_ 30 ARG C 116 0.190919 12.011 ; qtot 5.27 +277 OM_ 30 ARG O1 116 -0.449013 15.9994 ; qtot 4.635 +278 OM_ 30 ARG O2 116 -0.449013 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 1.1800e+07 + 16 17 2 0.1000 1.8700e+07 + 16 18 2 0.1470 8.7100e+06 + 18 19 2 0.1530 7.1500e+06 + 18 23 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 19 21 2 0.1530 7.1500e+06 + 20 22 2 0.1530 7.1500e+06 + 23 24 2 0.1230 1.6600e+07 + 23 25 2 0.1330 1.1800e+07 + 25 26 2 0.1470 8.7100e+06 + 25 29 2 0.1470 8.7100e+06 + 26 27 2 0.1530 7.1500e+06 + 26 30 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1330 1.1800e+07 + 32 33 2 0.1000 1.8700e+07 + 32 34 2 0.1470 8.7100e+06 + 34 35 2 0.1530 7.1500e+06 + 34 38 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1000 1.5700e+07 + 38 39 2 0.1230 1.6600e+07 + 38 40 2 0.1330 1.1800e+07 + 40 41 2 0.1000 1.8700e+07 + 40 42 2 0.1470 8.7100e+06 + 42 43 2 0.1530 7.1500e+06 + 42 47 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 43 45 2 0.1530 7.1500e+06 + 44 46 2 0.1530 7.1500e+06 + 47 48 2 0.1230 1.6600e+07 + 47 49 2 0.1330 1.1800e+07 + 49 50 2 0.1000 1.8700e+07 + 49 51 2 0.1470 8.7100e+06 + 51 52 2 0.1530 7.1500e+06 + 51 53 2 0.1530 7.1500e+06 + 53 54 2 0.1230 1.6600e+07 + 53 55 2 0.1330 1.1800e+07 + 55 56 2 0.1000 1.8700e+07 + 55 57 2 0.1470 8.7100e+06 + 57 58 2 0.1530 7.1500e+06 + 57 62 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 61 2 0.1530 7.1500e+06 + 59 60 2 0.1000 1.5700e+07 + 62 63 2 0.1230 1.6600e+07 + 62 64 2 0.1330 1.1800e+07 + 64 65 2 0.1000 1.8700e+07 + 64 66 2 0.1470 8.7100e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1230 1.6600e+07 + 67 69 2 0.1330 1.1800e+07 + 69 70 2 0.1000 1.8700e+07 + 69 71 2 0.1470 8.7100e+06 + 71 72 2 0.1530 7.1500e+06 + 71 76 2 0.1530 7.1500e+06 + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1830 5.6200e+06 + 74 75 2 0.1780 5.9400e+06 + 76 77 2 0.1230 1.6600e+07 + 76 78 2 0.1330 1.1800e+07 + 78 79 2 0.1000 1.8700e+07 + 78 80 2 0.1470 8.7100e+06 + 80 81 2 0.1530 7.1500e+06 + 80 84 2 0.1530 7.1500e+06 + 81 82 2 0.1530 7.1500e+06 + 81 83 2 0.1530 7.1500e+06 + 84 85 2 0.1230 1.6600e+07 + 84 86 2 0.1330 1.1800e+07 + 86 87 2 0.1000 1.8700e+07 + 86 88 2 0.1470 8.7100e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1230 1.6600e+07 + 89 91 2 0.1330 1.1800e+07 + 91 92 2 0.1000 1.8700e+07 + 91 93 2 0.1470 8.7100e+06 + 93 94 2 0.1530 7.1500e+06 + 93 95 2 0.1530 7.1500e+06 + 95 96 2 0.1230 1.6600e+07 + 95 97 2 0.1330 1.1800e+07 + 97 98 2 0.1000 1.8700e+07 + 97 99 2 0.1470 8.7100e+06 + 99 100 2 0.1530 7.1500e+06 + 99 104 2 0.1530 7.1500e+06 + 100 101 2 0.1530 7.1500e+06 + 101 102 2 0.1530 7.1500e+06 + 101 103 2 0.1530 7.1500e+06 + 104 105 2 0.1230 1.6600e+07 + 104 106 2 0.1330 1.1800e+07 + 106 107 2 0.1000 1.8700e+07 + 106 108 2 0.1470 8.7100e+06 + 108 109 2 0.1530 7.1500e+06 + 108 113 2 0.1530 7.1500e+06 + 109 110 2 0.1530 7.1500e+06 + 110 111 2 0.1530 7.1500e+06 + 110 112 2 0.1530 7.1500e+06 + 113 114 2 0.1230 1.6600e+07 + 113 115 2 0.1330 1.1800e+07 + 115 116 2 0.1000 1.8700e+07 + 115 117 2 0.1470 8.7100e+06 + 117 118 2 0.1530 7.1500e+06 + 117 122 2 0.1530 7.1500e+06 + 118 119 2 0.1530 7.1500e+06 + 119 120 2 0.1530 7.1500e+06 + 119 121 2 0.1530 7.1500e+06 + 122 123 2 0.1230 1.6600e+07 + 122 124 2 0.1330 1.1800e+07 + 124 125 2 0.1000 1.8700e+07 + 124 126 2 0.1470 8.7100e+06 + 126 127 2 0.1530 7.1500e+06 + 126 131 2 0.1530 7.1500e+06 + 127 128 2 0.1530 7.1500e+06 + 128 129 2 0.1530 7.1500e+06 + 128 130 2 0.1530 7.1500e+06 + 131 132 2 0.1230 1.6600e+07 + 131 133 2 0.1330 1.1800e+07 + 133 134 2 0.1000 1.8700e+07 + 133 135 2 0.1470 8.7100e+06 + 135 136 2 0.1530 7.1500e+06 + 135 140 2 0.1530 7.1500e+06 + 136 137 2 0.1530 7.1500e+06 + 137 138 2 0.1530 7.1500e+06 + 137 139 2 0.1530 7.1500e+06 + 140 141 2 0.1230 1.6600e+07 + 140 142 2 0.1330 1.1800e+07 + 142 143 2 0.1000 1.8700e+07 + 142 144 2 0.1470 8.7100e+06 + 144 145 2 0.1530 7.1500e+06 + 144 148 2 0.1530 7.1500e+06 + 145 146 2 0.1530 7.1500e+06 + 145 147 2 0.1530 7.1500e+06 + 148 149 2 0.1230 1.6600e+07 + 148 150 2 0.1330 1.1800e+07 + 150 151 2 0.1000 1.8700e+07 + 150 152 2 0.1470 8.7100e+06 + 152 153 2 0.1530 7.1500e+06 + 152 156 2 0.1530 7.1500e+06 + 153 154 2 0.1530 7.1500e+06 + 153 155 2 0.1530 7.1500e+06 + 156 157 2 0.1230 1.6600e+07 + 156 158 2 0.1330 1.1800e+07 + 158 159 2 0.1000 1.8700e+07 + 158 160 2 0.1470 8.7100e+06 + 160 161 2 0.1530 7.1500e+06 + 160 162 2 0.1530 7.1500e+06 + 162 163 2 0.1230 1.6600e+07 + 162 164 2 0.1330 1.1800e+07 + 164 165 2 0.1000 1.8700e+07 + 164 166 2 0.1470 8.7100e+06 + 166 167 2 0.1530 7.1500e+06 + 166 171 2 0.1530 7.1500e+06 + 167 168 2 0.1530 7.1500e+06 + 168 169 2 0.1530 7.1500e+06 + 168 170 2 0.1530 7.1500e+06 + 171 172 2 0.1230 1.6600e+07 + 171 173 2 0.1330 1.1800e+07 + 173 174 2 0.1000 1.8700e+07 + 173 175 2 0.1470 8.7100e+06 + 175 176 2 0.1530 7.1500e+06 + 176 177 2 0.1230 1.6600e+07 + 176 178 2 0.1330 1.1800e+07 + 178 179 2 0.1000 1.8700e+07 + 178 180 2 0.1470 8.7100e+06 + 180 181 2 0.1530 7.1500e+06 + 180 185 2 0.1530 7.1500e+06 + 181 182 2 0.1530 7.1500e+06 + 181 183 2 0.1530 7.1500e+06 + 182 184 2 0.1530 7.1500e+06 + 185 186 2 0.1230 1.6600e+07 + 185 187 2 0.1330 1.1800e+07 + 187 188 2 0.1000 1.8700e+07 + 187 189 2 0.1470 8.7100e+06 + 189 190 2 0.1530 7.1500e+06 + 190 191 2 0.1230 1.6600e+07 + 190 192 2 0.1330 1.1800e+07 + 192 193 2 0.1000 1.8700e+07 + 192 194 2 0.1470 8.7100e+06 + 194 195 2 0.1530 7.1500e+06 + 194 199 2 0.1530 7.1500e+06 + 195 196 2 0.1530 7.1500e+06 + 196 197 2 0.1530 7.1500e+06 + 196 198 2 0.1530 7.1500e+06 + 199 200 2 0.1230 1.6600e+07 + 199 201 2 0.1330 1.1800e+07 + 201 202 2 0.1000 1.8700e+07 + 201 203 2 0.1470 8.7100e+06 + 203 204 2 0.1530 7.1500e+06 + 203 216 2 0.1530 7.1500e+06 + 204 205 2 0.1530 7.1500e+06 + 205 206 2 0.1390 1.0800e+07 + 205 208 2 0.1390 1.0800e+07 + 206 207 2 0.1090 1.2300e+07 + 206 210 2 0.1390 1.0800e+07 + 208 209 2 0.1090 1.2300e+07 + 208 212 2 0.1390 1.0800e+07 + 210 211 2 0.1090 1.2300e+07 + 210 214 2 0.1390 1.0800e+07 + 212 213 2 0.1090 1.2300e+07 + 212 214 2 0.1390 1.0800e+07 + 214 215 2 0.1090 1.2300e+07 + 216 217 2 0.1230 1.6600e+07 + 216 218 2 0.1330 1.1800e+07 + 218 219 2 0.1000 1.8700e+07 + 218 220 2 0.1470 8.7100e+06 + 220 221 2 0.1530 7.1500e+06 + 220 225 2 0.1530 7.1500e+06 + 221 222 2 0.1530 7.1500e+06 + 222 223 2 0.1830 5.6200e+06 + 223 224 2 0.1780 5.9400e+06 + 225 226 2 0.1230 1.6600e+07 + 225 227 2 0.1330 1.1800e+07 + 227 228 2 0.1000 1.8700e+07 + 227 229 2 0.1470 8.7100e+06 + 229 230 2 0.1530 7.1500e+06 + 229 242 2 0.1530 7.1500e+06 + 230 231 2 0.1530 7.1500e+06 + 231 232 2 0.1530 7.1500e+06 + 232 233 2 0.1470 8.7100e+06 + 233 234 2 0.1000 1.8700e+07 + 233 235 2 0.1340 1.0500e+07 + 235 236 2 0.1340 1.0500e+07 + 235 239 2 0.1340 1.0500e+07 + 236 237 2 0.1000 1.8700e+07 + 236 238 2 0.1000 1.8700e+07 + 239 240 2 0.1000 1.8700e+07 + 239 241 2 0.1000 1.8700e+07 + 242 243 2 0.1230 1.6600e+07 + 242 244 2 0.1330 1.1800e+07 + 244 245 2 0.1000 1.8700e+07 + 244 246 2 0.1470 8.7100e+06 + 246 247 2 0.1530 7.1500e+06 + 246 259 2 0.1530 7.1500e+06 + 247 248 2 0.1530 7.1500e+06 + 248 249 2 0.1530 7.1500e+06 + 249 250 2 0.1470 8.7100e+06 + 250 251 2 0.1000 1.8700e+07 + 250 252 2 0.1340 1.0500e+07 + 252 253 2 0.1340 1.0500e+07 + 252 256 2 0.1340 1.0500e+07 + 253 254 2 0.1000 1.8700e+07 + 253 255 2 0.1000 1.8700e+07 + 256 257 2 0.1000 1.8700e+07 + 256 258 2 0.1000 1.8700e+07 + 259 260 2 0.1230 1.6600e+07 + 259 261 2 0.1330 1.1800e+07 + 261 262 2 0.1000 1.8700e+07 + 261 263 2 0.1470 8.7100e+06 + 263 264 2 0.1530 7.1500e+06 + 263 276 2 0.1530 7.1500e+06 + 264 265 2 0.1530 7.1500e+06 + 265 266 2 0.1530 7.1500e+06 + 266 267 2 0.1470 8.7100e+06 + 267 268 2 0.1000 1.8700e+07 + 267 269 2 0.1340 1.0500e+07 + 269 270 2 0.1340 1.0500e+07 + 269 273 2 0.1340 1.0500e+07 + 270 271 2 0.1000 1.8700e+07 + 270 272 2 0.1000 1.8700e+07 + 273 274 2 0.1000 1.8700e+07 + 273 275 2 0.1000 1.8700e+07 + 276 277 2 0.1250 1.3400e+07 + 276 278 2 0.1250 1.3400e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 1 15 1 + 1 16 1 + 2 6 1 + 2 14 1 + 3 6 1 + 3 14 1 + 4 6 1 + 4 14 1 + 5 8 1 + 5 17 1 + 5 18 1 + 6 9 1 + 6 15 1 + 6 16 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 12 1 + 8 13 1 + 14 19 1 + 14 23 1 + 15 17 1 + 15 18 1 + 16 20 1 + 16 21 1 + 16 24 1 + 16 25 1 + 17 19 1 + 17 23 1 + 18 22 1 + 18 26 1 + 18 29 1 + 19 24 1 + 19 25 1 + 20 23 1 + 21 22 1 + 21 23 1 + 23 27 1 + 23 28 1 + 23 30 1 + 24 26 1 + 24 29 1 + 25 31 1 + 25 32 1 + 26 33 1 + 26 34 1 + 27 31 1 + 27 32 1 + 28 30 1 + 29 30 1 + 30 35 1 + 30 38 1 + 31 33 1 + 31 34 1 + 32 36 1 + 32 39 1 + 32 40 1 + 33 35 1 + 33 38 1 + 34 37 1 + 34 41 1 + 34 42 1 + 35 39 1 + 35 40 1 + 36 38 1 + 38 43 1 + 38 47 1 + 39 41 1 + 39 42 1 + 40 44 1 + 40 45 1 + 40 48 1 + 40 49 1 + 41 43 1 + 41 47 1 + 42 46 1 + 42 50 1 + 42 51 1 + 43 48 1 + 43 49 1 + 44 47 1 + 45 46 1 + 45 47 1 + 47 52 1 + 47 53 1 + 48 50 1 + 48 51 1 + 49 54 1 + 49 55 1 + 50 52 1 + 50 53 1 + 51 56 1 + 51 57 1 + 52 54 1 + 52 55 1 + 53 58 1 + 53 62 1 + 54 56 1 + 54 57 1 + 55 59 1 + 55 61 1 + 55 63 1 + 55 64 1 + 56 58 1 + 56 62 1 + 57 60 1 + 57 65 1 + 57 66 1 + 58 63 1 + 58 64 1 + 59 62 1 + 60 61 1 + 61 62 1 + 62 67 1 + 63 65 1 + 63 66 1 + 64 68 1 + 64 69 1 + 65 67 1 + 66 70 1 + 66 71 1 + 67 72 1 + 67 76 1 + 68 70 1 + 68 71 1 + 69 73 1 + 69 77 1 + 69 78 1 + 70 72 1 + 70 76 1 + 71 74 1 + 71 79 1 + 71 80 1 + 72 75 1 + 72 77 1 + 72 78 1 + 73 76 1 + 76 81 1 + 76 84 1 + 77 79 1 + 77 80 1 + 78 82 1 + 78 83 1 + 78 85 1 + 78 86 1 + 79 81 1 + 79 84 1 + 80 87 1 + 80 88 1 + 81 85 1 + 81 86 1 + 82 84 1 + 83 84 1 + 84 89 1 + 85 87 1 + 85 88 1 + 86 90 1 + 86 91 1 + 87 89 1 + 88 92 1 + 88 93 1 + 89 94 1 + 89 95 1 + 90 92 1 + 90 93 1 + 91 96 1 + 91 97 1 + 92 94 1 + 92 95 1 + 93 98 1 + 93 99 1 + 94 96 1 + 94 97 1 + 95 100 1 + 95 104 1 + 96 98 1 + 96 99 1 + 97 101 1 + 97 105 1 + 97 106 1 + 98 100 1 + 98 104 1 + 99 102 1 + 99 103 1 + 99 107 1 + 99 108 1 + 100 105 1 + 100 106 1 + 101 104 1 + 104 109 1 + 104 113 1 + 105 107 1 + 105 108 1 + 106 110 1 + 106 114 1 + 106 115 1 + 107 109 1 + 107 113 1 + 108 111 1 + 108 112 1 + 108 116 1 + 108 117 1 + 109 114 1 + 109 115 1 + 110 113 1 + 113 118 1 + 113 122 1 + 114 116 1 + 114 117 1 + 115 119 1 + 115 123 1 + 115 124 1 + 116 118 1 + 116 122 1 + 117 120 1 + 117 121 1 + 117 125 1 + 117 126 1 + 118 123 1 + 118 124 1 + 119 122 1 + 122 127 1 + 122 131 1 + 123 125 1 + 123 126 1 + 124 128 1 + 124 132 1 + 124 133 1 + 125 127 1 + 125 131 1 + 126 129 1 + 126 130 1 + 126 134 1 + 126 135 1 + 127 132 1 + 127 133 1 + 128 131 1 + 131 136 1 + 131 140 1 + 132 134 1 + 132 135 1 + 133 137 1 + 133 141 1 + 133 142 1 + 134 136 1 + 134 140 1 + 135 138 1 + 135 139 1 + 135 143 1 + 135 144 1 + 136 141 1 + 136 142 1 + 137 140 1 + 140 145 1 + 140 148 1 + 141 143 1 + 141 144 1 + 142 146 1 + 142 147 1 + 142 149 1 + 142 150 1 + 143 145 1 + 143 148 1 + 144 151 1 + 144 152 1 + 145 149 1 + 145 150 1 + 146 148 1 + 147 148 1 + 148 153 1 + 148 156 1 + 149 151 1 + 149 152 1 + 150 154 1 + 150 155 1 + 150 157 1 + 150 158 1 + 151 153 1 + 151 156 1 + 152 159 1 + 152 160 1 + 153 157 1 + 153 158 1 + 154 156 1 + 155 156 1 + 156 161 1 + 156 162 1 + 157 159 1 + 157 160 1 + 158 163 1 + 158 164 1 + 159 161 1 + 159 162 1 + 160 165 1 + 160 166 1 + 161 163 1 + 161 164 1 + 162 167 1 + 162 171 1 + 163 165 1 + 163 166 1 + 164 168 1 + 164 172 1 + 164 173 1 + 165 167 1 + 165 171 1 + 166 169 1 + 166 170 1 + 166 174 1 + 166 175 1 + 167 172 1 + 167 173 1 + 168 171 1 + 171 176 1 + 172 174 1 + 172 175 1 + 173 177 1 + 173 178 1 + 174 176 1 + 175 179 1 + 175 180 1 + 176 181 1 + 176 185 1 + 177 179 1 + 177 180 1 + 178 182 1 + 178 183 1 + 178 186 1 + 178 187 1 + 179 181 1 + 179 185 1 + 180 184 1 + 180 188 1 + 180 189 1 + 181 186 1 + 181 187 1 + 182 185 1 + 183 184 1 + 183 185 1 + 185 190 1 + 186 188 1 + 186 189 1 + 187 191 1 + 187 192 1 + 188 190 1 + 189 193 1 + 189 194 1 + 190 195 1 + 190 199 1 + 191 193 1 + 191 194 1 + 192 196 1 + 192 200 1 + 192 201 1 + 193 195 1 + 193 199 1 + 194 197 1 + 194 198 1 + 194 202 1 + 194 203 1 + 195 200 1 + 195 201 1 + 196 199 1 + 199 204 1 + 199 216 1 + 200 202 1 + 200 203 1 + 201 205 1 + 201 217 1 + 201 218 1 + 202 204 1 + 202 216 1 + 203 206 1 + 203 208 1 + 203 219 1 + 203 220 1 + 204 217 1 + 204 218 1 + 205 216 1 + 216 221 1 + 216 225 1 + 217 219 1 + 217 220 1 + 218 222 1 + 218 226 1 + 218 227 1 + 219 221 1 + 219 225 1 + 220 223 1 + 220 228 1 + 220 229 1 + 221 224 1 + 221 226 1 + 221 227 1 + 222 225 1 + 225 230 1 + 225 242 1 + 226 228 1 + 226 229 1 + 227 231 1 + 227 243 1 + 227 244 1 + 228 230 1 + 228 242 1 + 229 232 1 + 229 245 1 + 229 246 1 + 230 233 1 + 230 243 1 + 230 244 1 + 231 234 1 + 231 235 1 + 231 242 1 + 232 236 1 + 232 239 1 + 233 237 1 + 233 238 1 + 233 240 1 + 233 241 1 + 234 236 1 + 234 239 1 + 236 240 1 + 236 241 1 + 237 239 1 + 238 239 1 + 242 247 1 + 242 259 1 + 243 245 1 + 243 246 1 + 244 248 1 + 244 260 1 + 244 261 1 + 245 247 1 + 245 259 1 + 246 249 1 + 246 262 1 + 246 263 1 + 247 250 1 + 247 260 1 + 247 261 1 + 248 251 1 + 248 252 1 + 248 259 1 + 249 253 1 + 249 256 1 + 250 254 1 + 250 255 1 + 250 257 1 + 250 258 1 + 251 253 1 + 251 256 1 + 253 257 1 + 253 258 1 + 254 256 1 + 255 256 1 + 259 264 1 + 259 276 1 + 260 262 1 + 260 263 1 + 261 265 1 + 261 277 1 + 261 278 1 + 262 264 1 + 262 276 1 + 263 266 1 + 264 267 1 + 264 277 1 + 264 278 1 + 265 268 1 + 265 269 1 + 265 276 1 + 266 270 1 + 266 273 1 + 267 271 1 + 267 272 1 + 267 274 1 + 267 275 1 + 268 270 1 + 268 273 1 + 270 274 1 + 270 275 1 + 271 273 1 + 272 273 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 3 2 109.50 380.00 + 2 1 4 2 109.50 380.00 + 2 1 5 2 109.50 425.00 + 3 1 4 2 109.50 380.00 + 3 1 5 2 109.50 425.00 + 4 1 5 2 109.50 425.00 + 1 5 6 2 109.50 520.00 + 1 5 14 2 109.50 520.00 + 6 5 14 2 109.50 520.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 109.50 425.00 + 9 10 12 2 109.50 425.00 + 9 10 13 2 109.50 425.00 + 11 10 12 2 109.50 380.00 + 11 10 13 2 109.50 380.00 + 12 10 13 2 109.50 380.00 + 5 14 15 2 121.00 685.00 + 5 14 16 2 115.00 610.00 + 15 14 16 2 124.00 730.00 + 14 16 17 2 123.00 415.00 + 14 16 18 2 122.00 700.00 + 17 16 18 2 115.00 460.00 + 16 18 19 2 109.50 520.00 + 16 18 23 2 109.50 520.00 + 19 18 23 2 109.50 520.00 + 18 19 20 2 111.00 530.00 + 18 19 21 2 111.00 530.00 + 20 19 21 2 111.00 530.00 + 19 20 22 2 111.00 530.00 + 18 23 24 2 121.00 685.00 + 18 23 25 2 115.00 610.00 + 24 23 25 2 124.00 730.00 + 23 25 26 2 122.00 700.00 + 23 25 29 2 122.00 700.00 + 26 25 29 2 116.00 620.00 + 25 26 27 2 109.50 520.00 + 25 26 30 2 109.50 520.00 + 27 26 30 2 109.50 520.00 + 26 27 28 2 109.50 520.00 + 27 28 29 2 109.50 520.00 + 25 29 28 2 109.50 520.00 + 26 30 31 2 121.00 685.00 + 26 30 32 2 115.00 610.00 + 31 30 32 2 124.00 730.00 + 30 32 33 2 123.00 415.00 + 30 32 34 2 122.00 700.00 + 33 32 34 2 115.00 460.00 + 32 34 35 2 109.50 520.00 + 32 34 38 2 109.50 520.00 + 35 34 38 2 109.50 520.00 + 34 35 36 2 109.50 520.00 + 35 36 37 2 109.50 450.00 + 34 38 39 2 121.00 685.00 + 34 38 40 2 115.00 610.00 + 39 38 40 2 124.00 730.00 + 38 40 41 2 123.00 415.00 + 38 40 42 2 122.00 700.00 + 41 40 42 2 115.00 460.00 + 40 42 43 2 109.50 520.00 + 40 42 47 2 109.50 520.00 + 43 42 47 2 109.50 520.00 + 42 43 44 2 111.00 530.00 + 42 43 45 2 111.00 530.00 + 44 43 45 2 111.00 530.00 + 43 44 46 2 111.00 530.00 + 42 47 48 2 121.00 685.00 + 42 47 49 2 115.00 610.00 + 48 47 49 2 124.00 730.00 + 47 49 50 2 123.00 415.00 + 47 49 51 2 122.00 700.00 + 50 49 51 2 115.00 460.00 + 49 51 52 2 109.50 520.00 + 49 51 53 2 109.50 520.00 + 52 51 53 2 109.50 520.00 + 51 53 54 2 121.00 685.00 + 51 53 55 2 115.00 610.00 + 54 53 55 2 124.00 730.00 + 53 55 56 2 123.00 415.00 + 53 55 57 2 122.00 700.00 + 56 55 57 2 115.00 460.00 + 55 57 58 2 109.50 520.00 + 55 57 62 2 109.50 520.00 + 58 57 62 2 109.50 520.00 + 57 58 59 2 109.50 520.00 + 57 58 61 2 111.00 530.00 + 59 58 61 2 111.00 530.00 + 58 59 60 2 109.50 450.00 + 57 62 63 2 121.00 685.00 + 57 62 64 2 115.00 610.00 + 63 62 64 2 124.00 730.00 + 62 64 65 2 123.00 415.00 + 62 64 66 2 122.00 700.00 + 65 64 66 2 115.00 460.00 + 64 66 67 2 109.50 520.00 + 66 67 68 2 121.00 685.00 + 66 67 69 2 115.00 610.00 + 68 67 69 2 124.00 730.00 + 67 69 70 2 123.00 415.00 + 67 69 71 2 122.00 700.00 + 70 69 71 2 115.00 460.00 + 69 71 72 2 109.50 520.00 + 69 71 76 2 109.50 520.00 + 72 71 76 2 109.50 520.00 + 71 72 73 2 111.00 530.00 + 72 73 74 2 113.00 545.00 + 73 74 75 2 100.00 475.00 + 71 76 77 2 121.00 685.00 + 71 76 78 2 115.00 610.00 + 77 76 78 2 124.00 730.00 + 76 78 79 2 123.00 415.00 + 76 78 80 2 122.00 700.00 + 79 78 80 2 115.00 460.00 + 78 80 81 2 109.50 520.00 + 78 80 84 2 109.50 520.00 + 81 80 84 2 109.50 520.00 + 80 81 82 2 111.00 530.00 + 80 81 83 2 111.00 530.00 + 82 81 83 2 111.00 530.00 + 80 84 85 2 121.00 685.00 + 80 84 86 2 115.00 610.00 + 85 84 86 2 124.00 730.00 + 84 86 87 2 123.00 415.00 + 84 86 88 2 122.00 700.00 + 87 86 88 2 115.00 460.00 + 86 88 89 2 109.50 520.00 + 88 89 90 2 121.00 685.00 + 88 89 91 2 115.00 610.00 + 90 89 91 2 124.00 730.00 + 89 91 92 2 123.00 415.00 + 89 91 93 2 122.00 700.00 + 92 91 93 2 115.00 460.00 + 91 93 94 2 109.50 520.00 + 91 93 95 2 109.50 520.00 + 94 93 95 2 109.50 520.00 + 93 95 96 2 121.00 685.00 + 93 95 97 2 115.00 610.00 + 96 95 97 2 124.00 730.00 + 95 97 98 2 123.00 415.00 + 95 97 99 2 122.00 700.00 + 98 97 99 2 115.00 460.00 + 97 99 100 2 109.50 520.00 + 97 99 104 2 109.50 520.00 + 100 99 104 2 109.50 520.00 + 99 100 101 2 111.00 530.00 + 100 101 102 2 111.00 530.00 + 100 101 103 2 111.00 530.00 + 102 101 103 2 111.00 530.00 + 99 104 105 2 121.00 685.00 + 99 104 106 2 115.00 610.00 + 105 104 106 2 124.00 730.00 + 104 106 107 2 123.00 415.00 + 104 106 108 2 122.00 700.00 + 107 106 108 2 115.00 460.00 + 106 108 109 2 109.50 520.00 + 106 108 113 2 109.50 520.00 + 109 108 113 2 109.50 520.00 + 108 109 110 2 111.00 530.00 + 109 110 111 2 111.00 530.00 + 109 110 112 2 111.00 530.00 + 111 110 112 2 111.00 530.00 + 108 113 114 2 121.00 685.00 + 108 113 115 2 115.00 610.00 + 114 113 115 2 124.00 730.00 + 113 115 116 2 123.00 415.00 + 113 115 117 2 122.00 700.00 + 116 115 117 2 115.00 460.00 + 115 117 118 2 109.50 520.00 + 115 117 122 2 109.50 520.00 + 118 117 122 2 109.50 520.00 + 117 118 119 2 111.00 530.00 + 118 119 120 2 111.00 530.00 + 118 119 121 2 111.00 530.00 + 120 119 121 2 111.00 530.00 + 117 122 123 2 121.00 685.00 + 117 122 124 2 115.00 610.00 + 123 122 124 2 124.00 730.00 + 122 124 125 2 123.00 415.00 + 122 124 126 2 122.00 700.00 + 125 124 126 2 115.00 460.00 + 124 126 127 2 109.50 520.00 + 124 126 131 2 109.50 520.00 + 127 126 131 2 109.50 520.00 + 126 127 128 2 111.00 530.00 + 127 128 129 2 111.00 530.00 + 127 128 130 2 111.00 530.00 + 129 128 130 2 111.00 530.00 + 126 131 132 2 121.00 685.00 + 126 131 133 2 115.00 610.00 + 132 131 133 2 124.00 730.00 + 131 133 134 2 123.00 415.00 + 131 133 135 2 122.00 700.00 + 134 133 135 2 115.00 460.00 + 133 135 136 2 109.50 520.00 + 133 135 140 2 109.50 520.00 + 136 135 140 2 109.50 520.00 + 135 136 137 2 111.00 530.00 + 136 137 138 2 111.00 530.00 + 136 137 139 2 111.00 530.00 + 138 137 139 2 111.00 530.00 + 135 140 141 2 121.00 685.00 + 135 140 142 2 115.00 610.00 + 141 140 142 2 124.00 730.00 + 140 142 143 2 123.00 415.00 + 140 142 144 2 122.00 700.00 + 143 142 144 2 115.00 460.00 + 142 144 145 2 109.50 520.00 + 142 144 148 2 109.50 520.00 + 145 144 148 2 109.50 520.00 + 144 145 146 2 111.00 530.00 + 144 145 147 2 111.00 530.00 + 146 145 147 2 111.00 530.00 + 144 148 149 2 121.00 685.00 + 144 148 150 2 115.00 610.00 + 149 148 150 2 124.00 730.00 + 148 150 151 2 123.00 415.00 + 148 150 152 2 122.00 700.00 + 151 150 152 2 115.00 460.00 + 150 152 153 2 109.50 520.00 + 150 152 156 2 109.50 520.00 + 153 152 156 2 109.50 520.00 + 152 153 154 2 111.00 530.00 + 152 153 155 2 111.00 530.00 + 154 153 155 2 111.00 530.00 + 152 156 157 2 121.00 685.00 + 152 156 158 2 115.00 610.00 + 157 156 158 2 124.00 730.00 + 156 158 159 2 123.00 415.00 + 156 158 160 2 122.00 700.00 + 159 158 160 2 115.00 460.00 + 158 160 161 2 109.50 520.00 + 158 160 162 2 109.50 520.00 + 161 160 162 2 109.50 520.00 + 160 162 163 2 121.00 685.00 + 160 162 164 2 115.00 610.00 + 163 162 164 2 124.00 730.00 + 162 164 165 2 123.00 415.00 + 162 164 166 2 122.00 700.00 + 165 164 166 2 115.00 460.00 + 164 166 167 2 109.50 520.00 + 164 166 171 2 109.50 520.00 + 167 166 171 2 109.50 520.00 + 166 167 168 2 111.00 530.00 + 167 168 169 2 111.00 530.00 + 167 168 170 2 111.00 530.00 + 169 168 170 2 111.00 530.00 + 166 171 172 2 121.00 685.00 + 166 171 173 2 115.00 610.00 + 172 171 173 2 124.00 730.00 + 171 173 174 2 123.00 415.00 + 171 173 175 2 122.00 700.00 + 174 173 175 2 115.00 460.00 + 173 175 176 2 109.50 520.00 + 175 176 177 2 121.00 685.00 + 175 176 178 2 115.00 610.00 + 177 176 178 2 124.00 730.00 + 176 178 179 2 123.00 415.00 + 176 178 180 2 122.00 700.00 + 179 178 180 2 115.00 460.00 + 178 180 181 2 109.50 520.00 + 178 180 185 2 109.50 520.00 + 181 180 185 2 109.50 520.00 + 180 181 182 2 111.00 530.00 + 180 181 183 2 111.00 530.00 + 182 181 183 2 111.00 530.00 + 181 182 184 2 111.00 530.00 + 180 185 186 2 121.00 685.00 + 180 185 187 2 115.00 610.00 + 186 185 187 2 124.00 730.00 + 185 187 188 2 123.00 415.00 + 185 187 189 2 122.00 700.00 + 188 187 189 2 115.00 460.00 + 187 189 190 2 109.50 520.00 + 189 190 191 2 121.00 685.00 + 189 190 192 2 115.00 610.00 + 191 190 192 2 124.00 730.00 + 190 192 193 2 123.00 415.00 + 190 192 194 2 122.00 700.00 + 193 192 194 2 115.00 460.00 + 192 194 195 2 109.50 520.00 + 192 194 199 2 109.50 520.00 + 195 194 199 2 109.50 520.00 + 194 195 196 2 111.00 530.00 + 195 196 197 2 111.00 530.00 + 195 196 198 2 111.00 530.00 + 197 196 198 2 111.00 530.00 + 194 199 200 2 121.00 685.00 + 194 199 201 2 115.00 610.00 + 200 199 201 2 124.00 730.00 + 199 201 202 2 123.00 415.00 + 199 201 203 2 122.00 700.00 + 202 201 203 2 115.00 460.00 + 201 203 204 2 109.50 520.00 + 201 203 216 2 109.50 520.00 + 204 203 216 2 109.50 520.00 + 203 204 205 2 111.00 530.00 + 204 205 206 2 120.00 560.00 + 204 205 208 2 120.00 560.00 + 206 205 208 2 120.00 560.00 + 205 206 207 2 120.00 505.00 + 205 206 210 2 120.00 560.00 + 207 206 210 2 120.00 505.00 + 205 208 209 2 120.00 505.00 + 205 208 212 2 120.00 560.00 + 209 208 212 2 120.00 505.00 + 206 210 211 2 120.00 505.00 + 206 210 214 2 120.00 560.00 + 211 210 214 2 120.00 505.00 + 208 212 213 2 120.00 505.00 + 208 212 214 2 120.00 560.00 + 213 212 214 2 120.00 505.00 + 210 214 212 2 120.00 560.00 + 210 214 215 2 120.00 505.00 + 212 214 215 2 120.00 505.00 + 203 216 217 2 121.00 685.00 + 203 216 218 2 115.00 610.00 + 217 216 218 2 124.00 730.00 + 216 218 219 2 123.00 415.00 + 216 218 220 2 122.00 700.00 + 219 218 220 2 115.00 460.00 + 218 220 221 2 109.50 520.00 + 218 220 225 2 109.50 520.00 + 221 220 225 2 109.50 520.00 + 220 221 222 2 111.00 530.00 + 221 222 223 2 113.00 545.00 + 222 223 224 2 100.00 475.00 + 220 225 226 2 121.00 685.00 + 220 225 227 2 115.00 610.00 + 226 225 227 2 124.00 730.00 + 225 227 228 2 123.00 415.00 + 225 227 229 2 122.00 700.00 + 228 227 229 2 115.00 460.00 + 227 229 230 2 109.50 520.00 + 227 229 242 2 109.50 520.00 + 230 229 242 2 109.50 520.00 + 229 230 231 2 111.00 530.00 + 230 231 232 2 111.00 530.00 + 231 232 233 2 109.50 520.00 + 232 233 234 2 116.00 465.00 + 232 233 235 2 124.00 730.00 + 234 233 235 2 120.00 390.00 + 233 235 236 2 120.00 670.00 + 233 235 239 2 120.00 670.00 + 236 235 239 2 120.00 670.00 + 235 236 237 2 120.00 390.00 + 235 236 238 2 120.00 390.00 + 237 236 238 2 120.00 445.00 + 235 239 240 2 120.00 390.00 + 235 239 241 2 120.00 390.00 + 240 239 241 2 120.00 445.00 + 229 242 243 2 121.00 685.00 + 229 242 244 2 115.00 610.00 + 243 242 244 2 124.00 730.00 + 242 244 245 2 123.00 415.00 + 242 244 246 2 122.00 700.00 + 245 244 246 2 115.00 460.00 + 244 246 247 2 109.50 520.00 + 244 246 259 2 109.50 520.00 + 247 246 259 2 109.50 520.00 + 246 247 248 2 111.00 530.00 + 247 248 249 2 111.00 530.00 + 248 249 250 2 109.50 520.00 + 249 250 251 2 116.00 465.00 + 249 250 252 2 124.00 730.00 + 251 250 252 2 120.00 390.00 + 250 252 253 2 120.00 670.00 + 250 252 256 2 120.00 670.00 + 253 252 256 2 120.00 670.00 + 252 253 254 2 120.00 390.00 + 252 253 255 2 120.00 390.00 + 254 253 255 2 120.00 445.00 + 252 256 257 2 120.00 390.00 + 252 256 258 2 120.00 390.00 + 257 256 258 2 120.00 445.00 + 246 259 260 2 121.00 685.00 + 246 259 261 2 115.00 610.00 + 260 259 261 2 124.00 730.00 + 259 261 262 2 123.00 415.00 + 259 261 263 2 122.00 700.00 + 262 261 263 2 115.00 460.00 + 261 263 264 2 109.50 520.00 + 261 263 276 2 109.50 520.00 + 264 263 276 2 109.50 520.00 + 263 264 265 2 111.00 530.00 + 264 265 266 2 111.00 530.00 + 265 266 267 2 109.50 520.00 + 266 267 268 2 116.00 465.00 + 266 267 269 2 124.00 730.00 + 268 267 269 2 120.00 390.00 + 267 269 270 2 120.00 670.00 + 267 269 273 2 120.00 670.00 + 270 269 273 2 120.00 670.00 + 269 270 271 2 120.00 390.00 + 269 270 272 2 120.00 390.00 + 271 270 272 2 120.00 445.00 + 269 273 274 2 120.00 390.00 + 269 273 275 2 120.00 390.00 + 274 273 275 2 120.00 445.00 + 263 276 277 2 117.00 635.00 + 263 276 278 2 117.00 635.00 + 277 276 278 2 126.00 770.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +2 1 5 14 1 0.000 1.885 3 +1 5 6 7 1 0.000 2.96 3 +1 5 14 16 1 0.000 0.5 6 +5 6 7 8 1 0.000 2.96 3 +6 7 8 9 1 0.000 2.96 3 +7 8 9 10 1 0.000 2.96 3 +8 9 10 11 1 0.000 1.885 3 +5 14 16 18 1 180.000 16.75 2 +14 16 18 23 1 180.000 0.5 6 +16 18 19 20 1 0.000 2.96 3 +16 18 23 25 1 0.000 0.5 6 +18 19 20 22 1 0.000 2.96 3 +18 23 25 26 1 180.000 16.75 2 +23 25 26 30 1 180.000 0.5 6 +26 25 29 28 1 180.000 0.5 6 +25 26 27 28 1 0.000 2.96 3 +25 26 30 32 1 0.000 0.5 6 +26 27 28 29 1 0.000 2.96 3 +27 28 29 25 1 0.000 2.96 3 +26 30 32 34 1 180.000 16.75 2 +30 32 34 38 1 180.000 0.5 6 +32 34 35 36 1 0.000 2.96 3 +32 34 38 40 1 0.000 0.5 6 +34 35 36 37 1 0.000 0.63 3 +34 38 40 42 1 180.000 16.75 2 +38 40 42 47 1 180.000 0.5 6 +40 42 43 44 1 0.000 2.96 3 +40 42 47 49 1 0.000 0.5 6 +42 43 44 46 1 0.000 2.96 3 +42 47 49 51 1 180.000 16.75 2 +47 49 51 53 1 180.000 0.5 6 +49 51 53 55 1 0.000 0.5 6 +51 53 55 57 1 180.000 16.75 2 +53 55 57 62 1 180.000 0.5 6 +55 57 58 59 1 0.000 2.96 3 +55 57 62 64 1 0.000 0.5 6 +57 58 59 60 1 0.000 0.63 3 +57 62 64 66 1 180.000 16.75 2 +62 64 66 67 1 180.000 0.5 6 +64 66 67 69 1 0.000 0.5 6 +66 67 69 71 1 180.000 16.75 2 +67 69 71 76 1 180.000 0.5 6 +69 71 72 73 1 0.000 2.96 3 +69 71 76 78 1 0.000 0.5 6 +71 72 73 74 1 0.000 2.96 3 +72 73 74 75 1 0.000 1.465 3 +71 76 78 80 1 180.000 16.75 2 +76 78 80 84 1 180.000 0.5 6 +78 80 81 82 1 0.000 2.96 3 +78 80 84 86 1 0.000 0.5 6 +80 84 86 88 1 180.000 16.75 2 +84 86 88 89 1 180.000 0.5 6 +86 88 89 91 1 0.000 0.5 6 +88 89 91 93 1 180.000 16.75 2 +89 91 93 95 1 180.000 0.5 6 +91 93 95 97 1 0.000 0.5 6 +93 95 97 99 1 180.000 16.75 2 +95 97 99 104 1 180.000 0.5 6 +97 99 100 101 1 0.000 2.96 3 +97 99 104 106 1 0.000 0.5 6 +99 100 101 102 1 0.000 2.96 3 +99 104 106 108 1 180.000 16.75 2 +104 106 108 113 1 180.000 0.5 6 +106 108 109 110 1 0.000 2.96 3 +106 108 113 115 1 0.000 0.5 6 +108 109 110 111 1 0.000 2.96 3 +108 113 115 117 1 180.000 16.75 2 +113 115 117 122 1 180.000 0.5 6 +115 117 118 119 1 0.000 2.96 3 +115 117 122 124 1 0.000 0.5 6 +117 118 119 120 1 0.000 2.96 3 +117 122 124 126 1 180.000 16.75 2 +122 124 126 131 1 180.000 0.5 6 +124 126 127 128 1 0.000 2.96 3 +124 126 131 133 1 0.000 0.5 6 +126 127 128 129 1 0.000 2.96 3 +126 131 133 135 1 180.000 16.75 2 +131 133 135 140 1 180.000 0.5 6 +133 135 136 137 1 0.000 2.96 3 +133 135 140 142 1 0.000 0.5 6 +135 136 137 138 1 0.000 2.96 3 +135 140 142 144 1 180.000 16.75 2 +140 142 144 148 1 180.000 0.5 6 +142 144 145 146 1 0.000 2.96 3 +142 144 148 150 1 0.000 0.5 6 +144 148 150 152 1 180.000 16.75 2 +148 150 152 156 1 180.000 0.5 6 +150 152 153 154 1 0.000 2.96 3 +150 152 156 158 1 0.000 0.5 6 +152 156 158 160 1 180.000 16.75 2 +156 158 160 162 1 180.000 0.5 6 +158 160 162 164 1 0.000 0.5 6 +160 162 164 166 1 180.000 16.75 2 +162 164 166 171 1 180.000 0.5 6 +164 166 167 168 1 0.000 2.96 3 +164 166 171 173 1 0.000 0.5 6 +166 167 168 169 1 0.000 2.96 3 +166 171 173 175 1 180.000 16.75 2 +171 173 175 176 1 180.000 0.5 6 +173 175 176 178 1 0.000 0.5 6 +175 176 178 180 1 180.000 16.75 2 +176 178 180 185 1 180.000 0.5 6 +178 180 181 182 1 0.000 2.96 3 +178 180 185 187 1 0.000 0.5 6 +180 181 182 184 1 0.000 2.96 3 +180 185 187 189 1 180.000 16.75 2 +185 187 189 190 1 180.000 0.5 6 +187 189 190 192 1 0.000 0.5 6 +189 190 192 194 1 180.000 16.75 2 +190 192 194 199 1 180.000 0.5 6 +192 194 195 196 1 0.000 2.96 3 +192 194 199 201 1 0.000 0.5 6 +194 195 196 197 1 0.000 2.96 3 +194 199 201 203 1 180.000 16.75 2 +199 201 203 216 1 180.000 0.5 6 +201 203 204 205 1 0.000 2.96 3 +201 203 216 218 1 0.000 0.5 6 +203 204 205 206 1 0.000 0.5 6 +203 216 218 220 1 180.000 16.75 2 +216 218 220 225 1 180.000 0.5 6 +218 220 221 222 1 0.000 2.96 3 +218 220 225 227 1 0.000 0.5 6 +220 221 222 223 1 0.000 2.96 3 +221 222 223 224 1 0.000 1.465 3 +220 225 227 229 1 180.000 16.75 2 +225 227 229 242 1 180.000 0.5 6 +227 229 230 231 1 0.000 2.96 3 +227 229 242 244 1 0.000 0.5 6 +229 230 231 232 1 0.000 2.96 3 +230 231 232 233 1 0.000 2.96 3 +231 232 233 235 1 180.000 0.5 6 +232 233 235 236 1 180.000 16.75 2 +233 235 236 237 1 180.000 16.75 2 +233 235 239 240 1 180.000 16.75 2 +229 242 244 246 1 180.000 16.75 2 +242 244 246 259 1 180.000 0.5 6 +244 246 247 248 1 0.000 2.96 3 +244 246 259 261 1 0.000 0.5 6 +246 247 248 249 1 0.000 2.96 3 +247 248 249 250 1 0.000 2.96 3 +248 249 250 252 1 180.000 0.5 6 +249 250 252 253 1 180.000 16.75 2 +250 252 253 254 1 180.000 16.75 2 +250 252 256 257 1 180.000 16.75 2 +246 259 261 263 1 180.000 16.75 2 +259 261 263 276 1 180.000 0.5 6 +261 263 264 265 1 0.000 2.96 3 +261 263 276 278 1 0.000 0.5 6 +263 264 265 266 1 0.000 2.96 3 +264 265 266 267 1 0.000 2.96 3 +265 266 267 269 1 180.000 0.5 6 +266 267 269 270 1 180.000 16.75 2 +267 269 270 271 1 180.000 16.75 2 +267 269 273 274 1 180.000 16.75 2 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +5 1 14 6 2 35.26439 167.423085 +14 5 16 15 2 0.0 83.711545 +16 14 18 17 2 0.0 83.711545 +18 16 23 19 2 35.26439 167.423085 +18 21 20 19 2 35.26439 167.423085 +23 18 25 24 2 0.0 83.711545 +25 23 26 29 2 0.0 83.711545 +26 25 30 27 2 35.26439 167.423085 +30 26 32 31 2 0.0 83.711545 +32 30 34 33 2 0.0 83.711545 +34 32 38 35 2 35.26439 167.423085 +38 34 40 39 2 0.0 83.711545 +40 38 42 41 2 0.0 83.711545 +42 40 47 43 2 35.26439 167.423085 +42 45 44 43 2 35.26439 167.423085 +47 42 49 48 2 0.0 83.711545 +49 47 51 50 2 0.0 83.711545 +51 49 53 52 2 35.26439 167.423085 +53 51 55 54 2 0.0 83.711545 +55 53 57 56 2 0.0 83.711545 +57 55 62 58 2 35.26439 167.423085 +57 61 59 58 2 35.26439 167.423085 +62 57 64 63 2 0.0 83.711545 +64 62 66 65 2 0.0 83.711545 +67 66 69 68 2 0.0 83.711545 +69 67 71 70 2 0.0 83.711545 +71 69 76 72 2 35.26439 167.423085 +76 71 78 77 2 0.0 83.711545 +78 76 80 79 2 0.0 83.711545 +80 78 84 81 2 35.26439 167.423085 +80 82 83 81 2 35.26439 167.423085 +84 80 86 85 2 0.0 83.711545 +86 84 88 87 2 0.0 83.711545 +89 88 91 90 2 0.0 83.711545 +91 89 93 92 2 0.0 83.711545 +93 91 95 94 2 35.26439 167.423085 +95 93 97 96 2 0.0 83.711545 +97 95 99 98 2 0.0 83.711545 +99 97 104 100 2 35.26439 167.423085 +100 102 103 101 2 35.26439 167.423085 +104 99 106 105 2 0.0 83.711545 +106 104 108 107 2 0.0 83.711545 +108 106 113 109 2 35.26439 167.423085 +109 111 112 110 2 35.26439 167.423085 +113 108 115 114 2 0.0 83.711545 +115 113 117 116 2 0.0 83.711545 +117 115 122 118 2 35.26439 167.423085 +118 120 121 119 2 35.26439 167.423085 +122 117 124 123 2 0.0 83.711545 +124 122 126 125 2 0.0 83.711545 +126 124 131 127 2 35.26439 167.423085 +127 129 130 128 2 35.26439 167.423085 +131 126 133 132 2 0.0 83.711545 +133 131 135 134 2 0.0 83.711545 +135 133 140 136 2 35.26439 167.423085 +136 138 139 137 2 35.26439 167.423085 +140 135 142 141 2 0.0 83.711545 +142 140 144 143 2 0.0 83.711545 +144 142 148 145 2 35.26439 167.423085 +144 146 147 145 2 35.26439 167.423085 +148 144 150 149 2 0.0 83.711545 +150 148 152 151 2 0.0 83.711545 +152 150 156 153 2 35.26439 167.423085 +152 154 155 153 2 35.26439 167.423085 +156 152 158 157 2 0.0 83.711545 +158 156 160 159 2 0.0 83.711545 +160 158 162 161 2 35.26439 167.423085 +162 160 164 163 2 0.0 83.711545 +164 162 166 165 2 0.0 83.711545 +166 164 171 167 2 35.26439 167.423085 +167 169 170 168 2 35.26439 167.423085 +171 166 173 172 2 0.0 83.711545 +173 171 175 174 2 0.0 83.711545 +176 175 178 177 2 0.0 83.711545 +178 176 180 179 2 0.0 83.711545 +180 178 185 181 2 35.26439 167.423085 +180 183 182 181 2 35.26439 167.423085 +185 180 187 186 2 0.0 83.711545 +187 185 189 188 2 0.0 83.711545 +190 189 192 191 2 0.0 83.711545 +192 190 194 193 2 0.0 83.711545 +194 192 199 195 2 35.26439 167.423085 +195 197 198 196 2 35.26439 167.423085 +199 194 201 200 2 0.0 83.711545 +201 199 203 202 2 0.0 83.711545 +203 201 216 204 2 35.26439 167.423085 +204 208 206 205 2 0.0 83.711545 +205 206 210 214 2 0.0 83.711545 +205 208 212 214 2 0.0 83.711545 +206 205 210 207 2 0.0 83.711545 +206 205 208 212 2 0.0 83.711545 +206 210 214 212 2 0.0 83.711545 +208 205 212 209 2 0.0 83.711545 +208 205 206 210 2 0.0 83.711545 +208 212 214 210 2 0.0 83.711545 +210 214 206 211 2 0.0 83.711545 +212 214 208 213 2 0.0 83.711545 +214 210 212 215 2 0.0 83.711545 +216 203 218 217 2 0.0 83.711545 +218 216 220 219 2 0.0 83.711545 +220 218 225 221 2 35.26439 167.423085 +225 220 227 226 2 0.0 83.711545 +227 225 229 228 2 0.0 83.711545 +229 227 242 230 2 35.26439 167.423085 +233 232 235 234 2 0.0 83.711545 +233 239 236 235 2 0.0 83.711545 +235 238 237 236 2 0.0 83.711545 +235 241 240 239 2 0.0 83.711545 +242 229 244 243 2 0.0 83.711545 +244 242 246 245 2 0.0 83.711545 +246 244 259 247 2 35.26439 167.423085 +250 249 252 251 2 0.0 83.711545 +250 256 253 252 2 0.0 83.711545 +252 255 254 253 2 0.0 83.711545 +252 258 257 256 2 0.0 83.711545 +259 246 261 260 2 0.0 83.711545 +261 259 263 262 2 0.0 83.711545 +263 261 276 264 2 35.26439 167.423085 +267 266 269 268 2 0.0 83.711545 +267 273 270 269 2 0.0 83.711545 +269 272 271 270 2 0.0 83.711545 +269 275 274 273 2 0.0 83.711545 +276 263 278 277 2 0.0 83.711545 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + +; +; File 'protein_Protein_chain_B.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_B 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 31 LYS rtp LYSH q +2.0 +1 NL_ 31 LYS N 1 0.0912168 14.0067 ; qtot 0.129 +2 H_ 31 LYS H1 1 0.175362 1.008 ; qtot 0.377 +3 H_ 31 LYS H2 1 0.175362 1.008 ; qtot 0.625 +4 H_ 31 LYS H3 1 0.175362 1.008 ; qtot 0.873 +5 CH1_ 31 LYS CA 2 0.0898026 13.019 ; qtot 1 +6 CH2_ 31 LYS CB 2 0 14.027 ; qtot 1 +7 CH2_ 31 LYS CG 3 0 14.027 ; qtot 1 +8 CH2_ 31 LYS CD 3 0 14.027 ; qtot 1 +9 CH2_ 31 LYS CE 4 0.0898026 14.027 ; qtot 1.127 +10 NL_ 31 LYS NZ 4 0.0912168 14.0067 ; qtot 1.256 +11 H_ 31 LYS HZ1 4 0.175362 1.008 ; qtot 1.504 +12 H_ 31 LYS HZ2 4 0.175362 1.008 ; qtot 1.752 +13 H_ 31 LYS HZ3 4 0.175362 1.008 ; qtot 2 +14 C_ 31 LYS C 5 0.318198 12.011 ; qtot 2.45 +15 O_ 31 LYS O 5 -0.318198 15.9994 ; qtot 2 +; residue 32 ILE_ rtp ILE q 0.0 +16 N_ 32 ILE N 6 -0.219203 14.0067 ; qtot 1.69 +17 H_ 32 ILE H 6 0.219203 1.008 ; qtot 2 +18 CH1_ 32 ILE CA 7 0 13.019 ; qtot 2 +19 CH1_ 32 ILE CB 8 0 13.019 ; qtot 2 +20 CH2_ 32 ILE CG1 8 0 14.027 ; qtot 2 +21 CH3_ 32 ILE CG2 8 0 15.035 ; qtot 2 +22 CH3_ 32 ILE CD 8 0 15.035 ; qtot 2 +23 C_ 32 ILE C 9 0.318198 12.011 ; qtot 2.45 +24 O_ 32 ILE O 9 -0.318198 15.9994 ; qtot 2 +; residue 33 PRO_ rtp PRO q 0.0 +25 N_ 33 PRO N 10 0 14.0067 ; qtot 2 +26 CH1_ 33 PRO CA 11 0 13.019 ; qtot 2 +27 CH2r_ 33 PRO CB 11 0 14.027 ; qtot 2 +28 CH2r_ 33 PRO CG 12 0 14.027 ; qtot 2 +29 CH2r_ 33 PRO CD 12 0 14.027 ; qtot 2 +30 C_ 33 PRO C 13 0.318198 12.011 ; qtot 2.45 +31 O_ 33 PRO O 13 -0.318198 15.9994 ; qtot 2 +; residue 34 SER_ rtp SER q 0.0 +32 N_ 34 SER N 14 -0.219203 14.0067 ; qtot 1.69 +33 H_ 34 SER H 14 0.219203 1.008 ; qtot 2 +34 CH1_ 34 SER CA 15 0 13.019 ; qtot 2 +35 CH2_ 34 SER CB 16 0.18809 14.027 ; qtot 2.266 +36 OA_ 34 SER OG 16 -0.47659 15.9994 ; qtot 1.592 +37 H_ 34 SER HG 16 0.2885 1.008 ; qtot 2 +38 C_ 34 SER C 17 0.318198 12.011 ; qtot 2.45 +39 O_ 34 SER O 17 -0.318198 15.9994 ; qtot 2 +; residue 35 ILE_ rtp ILE q 0.0 +40 N_ 35 ILE N 18 -0.219203 14.0067 ; qtot 1.69 +41 H_ 35 ILE H 18 0.219203 1.008 ; qtot 2 +42 CH1_ 35 ILE CA 19 0 13.019 ; qtot 2 +43 CH1_ 35 ILE CB 20 0 13.019 ; qtot 2 +44 CH2_ 35 ILE CG1 20 0 14.027 ; qtot 2 +45 CH3_ 35 ILE CG2 20 0 15.035 ; qtot 2 +46 CH3_ 35 ILE CD 20 0 15.035 ; qtot 2 +47 C_ 35 ILE C 21 0.318198 12.011 ; qtot 2.45 +48 O_ 35 ILE O 21 -0.318198 15.9994 ; qtot 2 +; residue 36 ALA_ rtp ALA q 0.0 +49 N_ 36 ALA N 22 -0.219203 14.0067 ; qtot 1.69 +50 H_ 36 ALA H 22 0.219203 1.008 ; qtot 2 +51 CH1_ 36 ALA CA 23 0 13.019 ; qtot 2 +52 CH3_ 36 ALA CB 23 0 15.035 ; qtot 2 +53 C_ 36 ALA C 24 0.318198 12.011 ; qtot 2.45 +54 O_ 36 ALA O 24 -0.318198 15.9994 ; qtot 2 +; residue 37 THR_ rtp THR q 0.0 +55 N_ 37 THR N 25 -0.219203 14.0067 ; qtot 1.69 +56 H_ 37 THR H 25 0.219203 1.008 ; qtot 2 +57 CH1_ 37 THR CA 26 0 13.019 ; qtot 2 +58 CH1_ 37 THR CB 27 0.18809 13.019 ; qtot 2.266 +59 OA_ 37 THR OG1 27 -0.47659 15.9994 ; qtot 1.592 +60 H_ 37 THR HG1 27 0.2885 1.008 ; qtot 2 +61 CH3_ 37 THR CG2 28 0 15.035 ; qtot 2 +62 C_ 37 THR C 29 0.318198 12.011 ; qtot 2.45 +63 O_ 37 THR O 29 -0.318198 15.9994 ; qtot 2 +; residue 38 GLY_ rtp GLY q 0.0 +64 N_ 38 GLY N 30 -0.219203 14.0067 ; qtot 1.69 +65 H_ 38 GLY H 30 0.219203 1.008 ; qtot 2 +66 CH2_ 38 GLY CA 31 0 14.027 ; qtot 2 +67 C_ 38 GLY C 32 0.318198 12.011 ; qtot 2.45 +68 O_ 38 GLY O 32 -0.318198 15.9994 ; qtot 2 +; residue 39 MET_ rtp MET q 0.0 +69 N_ 39 MET N 33 -0.219203 14.0067 ; qtot 1.69 +70 H_ 39 MET H 33 0.219203 1.008 ; qtot 2 +71 CH1_ 39 MET CA 34 0 13.019 ; qtot 2 +72 CH2_ 39 MET CB 34 0 14.027 ; qtot 2 +73 CH2_ 39 MET CG 35 0.170413 14.027 ; qtot 2.241 +74 S_ 39 MET SD 35 -0.340825 32.06 ; qtot 1.759 +75 CH3_ 39 MET CE 35 0.170413 15.035 ; qtot 2 +76 C_ 39 MET C 36 0.318198 12.011 ; qtot 2.45 +77 O_ 39 MET O 36 -0.318198 15.9994 ; qtot 2 +; residue 40 VAL_ rtp VAL q 0.0 +78 N_ 40 VAL N 37 -0.219203 14.0067 ; qtot 1.69 +79 H_ 40 VAL H 37 0.219203 1.008 ; qtot 2 +80 CH1_ 40 VAL CA 38 0 13.019 ; qtot 2 +81 CH1_ 40 VAL CB 38 0 13.019 ; qtot 2 +82 CH3_ 40 VAL CG1 38 0 15.035 ; qtot 2 +83 CH3_ 40 VAL CG2 38 0 15.035 ; qtot 2 +84 C_ 40 VAL C 39 0.318198 12.011 ; qtot 2.45 +85 O_ 40 VAL O 39 -0.318198 15.9994 ; qtot 2 +; residue 41 GLY_ rtp GLY q 0.0 +86 N_ 41 GLY N 40 -0.219203 14.0067 ; qtot 1.69 +87 H_ 41 GLY H 40 0.219203 1.008 ; qtot 2 +88 CH2_ 41 GLY CA 41 0 14.027 ; qtot 2 +89 C_ 41 GLY C 42 0.318198 12.011 ; qtot 2.45 +90 O_ 41 GLY O 42 -0.318198 15.9994 ; qtot 2 +; residue 42 ALA_ rtp ALA q 0.0 +91 N_ 42 ALA N 43 -0.219203 14.0067 ; qtot 1.69 +92 H_ 42 ALA H 43 0.219203 1.008 ; qtot 2 +93 CH1_ 42 ALA CA 44 0 13.019 ; qtot 2 +94 CH3_ 42 ALA CB 44 0 15.035 ; qtot 2 +95 C_ 42 ALA C 45 0.318198 12.011 ; qtot 2.45 +96 O_ 42 ALA O 45 -0.318198 15.9994 ; qtot 2 +; residue 43 LEU_ rtp LEU q 0.0 +97 N_ 43 LEU N 46 -0.219203 14.0067 ; qtot 1.69 +98 H_ 43 LEU H 46 0.219203 1.008 ; qtot 2 +99 CH1_ 43 LEU CA 47 0 13.019 ; qtot 2 +100 CH2_ 43 LEU CB 47 0 14.027 ; qtot 2 +101 CH1_ 43 LEU CG 48 0 13.019 ; qtot 2 +102 CH3_ 43 LEU CD1 48 0 15.035 ; qtot 2 +103 CH3_ 43 LEU CD2 48 0 15.035 ; qtot 2 +104 C_ 43 LEU C 49 0.318198 12.011 ; qtot 2.45 +105 O_ 43 LEU O 49 -0.318198 15.9994 ; qtot 2 +; residue 44 LEU_ rtp LEU q 0.0 +106 N_ 44 LEU N 50 -0.219203 14.0067 ; qtot 1.69 +107 H_ 44 LEU H 50 0.219203 1.008 ; qtot 2 +108 CH1_ 44 LEU CA 51 0 13.019 ; qtot 2 +109 CH2_ 44 LEU CB 51 0 14.027 ; qtot 2 +110 CH1_ 44 LEU CG 52 0 13.019 ; qtot 2 +111 CH3_ 44 LEU CD1 52 0 15.035 ; qtot 2 +112 CH3_ 44 LEU CD2 52 0 15.035 ; qtot 2 +113 C_ 44 LEU C 53 0.318198 12.011 ; qtot 2.45 +114 O_ 44 LEU O 53 -0.318198 15.9994 ; qtot 2 +; residue 45 LEU_ rtp LEU q 0.0 +115 N_ 45 LEU N 54 -0.219203 14.0067 ; qtot 1.69 +116 H_ 45 LEU H 54 0.219203 1.008 ; qtot 2 +117 CH1_ 45 LEU CA 55 0 13.019 ; qtot 2 +118 CH2_ 45 LEU CB 55 0 14.027 ; qtot 2 +119 CH1_ 45 LEU CG 56 0 13.019 ; qtot 2 +120 CH3_ 45 LEU CD1 56 0 15.035 ; qtot 2 +121 CH3_ 45 LEU CD2 56 0 15.035 ; qtot 2 +122 C_ 45 LEU C 57 0.318198 12.011 ; qtot 2.45 +123 O_ 45 LEU O 57 -0.318198 15.9994 ; qtot 2 +; residue 46 LEU_ rtp LEU q 0.0 +124 N_ 46 LEU N 58 -0.219203 14.0067 ; qtot 1.69 +125 H_ 46 LEU H 58 0.219203 1.008 ; qtot 2 +126 CH1_ 46 LEU CA 59 0 13.019 ; qtot 2 +127 CH2_ 46 LEU CB 59 0 14.027 ; qtot 2 +128 CH1_ 46 LEU CG 60 0 13.019 ; qtot 2 +129 CH3_ 46 LEU CD1 60 0 15.035 ; qtot 2 +130 CH3_ 46 LEU CD2 60 0 15.035 ; qtot 2 +131 C_ 46 LEU C 61 0.318198 12.011 ; qtot 2.45 +132 O_ 46 LEU O 61 -0.318198 15.9994 ; qtot 2 +; residue 47 LEU_ rtp LEU q 0.0 +133 N_ 47 LEU N 62 -0.219203 14.0067 ; qtot 1.69 +134 H_ 47 LEU H 62 0.219203 1.008 ; qtot 2 +135 CH1_ 47 LEU CA 63 0 13.019 ; qtot 2 +136 CH2_ 47 LEU CB 63 0 14.027 ; qtot 2 +137 CH1_ 47 LEU CG 64 0 13.019 ; qtot 2 +138 CH3_ 47 LEU CD1 64 0 15.035 ; qtot 2 +139 CH3_ 47 LEU CD2 64 0 15.035 ; qtot 2 +140 C_ 47 LEU C 65 0.318198 12.011 ; qtot 2.45 +141 O_ 47 LEU O 65 -0.318198 15.9994 ; qtot 2 +; residue 48 VAL_ rtp VAL q 0.0 +142 N_ 48 VAL N 66 -0.219203 14.0067 ; qtot 1.69 +143 H_ 48 VAL H 66 0.219203 1.008 ; qtot 2 +144 CH1_ 48 VAL CA 67 0 13.019 ; qtot 2 +145 CH1_ 48 VAL CB 67 0 13.019 ; qtot 2 +146 CH3_ 48 VAL CG1 67 0 15.035 ; qtot 2 +147 CH3_ 48 VAL CG2 67 0 15.035 ; qtot 2 +148 C_ 48 VAL C 68 0.318198 12.011 ; qtot 2.45 +149 O_ 48 VAL O 68 -0.318198 15.9994 ; qtot 2 +; residue 49 VAL_ rtp VAL q 0.0 +150 N_ 49 VAL N 69 -0.219203 14.0067 ; qtot 1.69 +151 H_ 49 VAL H 69 0.219203 1.008 ; qtot 2 +152 CH1_ 49 VAL CA 70 0 13.019 ; qtot 2 +153 CH1_ 49 VAL CB 70 0 13.019 ; qtot 2 +154 CH3_ 49 VAL CG1 70 0 15.035 ; qtot 2 +155 CH3_ 49 VAL CG2 70 0 15.035 ; qtot 2 +156 C_ 49 VAL C 71 0.318198 12.011 ; qtot 2.45 +157 O_ 49 VAL O 71 -0.318198 15.9994 ; qtot 2 +; residue 50 ALA_ rtp ALA q 0.0 +158 N_ 50 ALA N 72 -0.219203 14.0067 ; qtot 1.69 +159 H_ 50 ALA H 72 0.219203 1.008 ; qtot 2 +160 CH1_ 50 ALA CA 73 0 13.019 ; qtot 2 +161 CH3_ 50 ALA CB 73 0 15.035 ; qtot 2 +162 C_ 50 ALA C 74 0.318198 12.011 ; qtot 2.45 +163 O_ 50 ALA O 74 -0.318198 15.9994 ; qtot 2 +; residue 51 LEU_ rtp LEU q 0.0 +164 N_ 51 LEU N 75 -0.219203 14.0067 ; qtot 1.69 +165 H_ 51 LEU H 75 0.219203 1.008 ; qtot 2 +166 CH1_ 51 LEU CA 76 0 13.019 ; qtot 2 +167 CH2_ 51 LEU CB 76 0 14.027 ; qtot 2 +168 CH1_ 51 LEU CG 77 0 13.019 ; qtot 2 +169 CH3_ 51 LEU CD1 77 0 15.035 ; qtot 2 +170 CH3_ 51 LEU CD2 77 0 15.035 ; qtot 2 +171 C_ 51 LEU C 78 0.318198 12.011 ; qtot 2.45 +172 O_ 51 LEU O 78 -0.318198 15.9994 ; qtot 2 +; residue 52 GLY_ rtp GLY q 0.0 +173 N_ 52 GLY N 79 -0.219203 14.0067 ; qtot 1.69 +174 H_ 52 GLY H 79 0.219203 1.008 ; qtot 2 +175 CH2_ 52 GLY CA 80 0 14.027 ; qtot 2 +176 C_ 52 GLY C 81 0.318198 12.011 ; qtot 2.45 +177 O_ 52 GLY O 81 -0.318198 15.9994 ; qtot 2 +; residue 53 ILE_ rtp ILE q 0.0 +178 N_ 53 ILE N 82 -0.219203 14.0067 ; qtot 1.69 +179 H_ 53 ILE H 82 0.219203 1.008 ; qtot 2 +180 CH1_ 53 ILE CA 83 0 13.019 ; qtot 2 +181 CH1_ 53 ILE CB 84 0 13.019 ; qtot 2 +182 CH2_ 53 ILE CG1 84 0 14.027 ; qtot 2 +183 CH3_ 53 ILE CG2 84 0 15.035 ; qtot 2 +184 CH3_ 53 ILE CD 84 0 15.035 ; qtot 2 +185 C_ 53 ILE C 85 0.318198 12.011 ; qtot 2.45 +186 O_ 53 ILE O 85 -0.318198 15.9994 ; qtot 2 +; residue 54 GLY_ rtp GLY q 0.0 +187 N_ 54 GLY N 86 -0.219203 14.0067 ; qtot 1.69 +188 H_ 54 GLY H 86 0.219203 1.008 ; qtot 2 +189 CH2_ 54 GLY CA 87 0 14.027 ; qtot 2 +190 C_ 54 GLY C 88 0.318198 12.011 ; qtot 2.45 +191 O_ 54 GLY O 88 -0.318198 15.9994 ; qtot 2 +; residue 55 LEU_ rtp LEU q 0.0 +192 N_ 55 LEU N 89 -0.219203 14.0067 ; qtot 1.69 +193 H_ 55 LEU H 89 0.219203 1.008 ; qtot 2 +194 CH1_ 55 LEU CA 90 0 13.019 ; qtot 2 +195 CH2_ 55 LEU CB 90 0 14.027 ; qtot 2 +196 CH1_ 55 LEU CG 91 0 13.019 ; qtot 2 +197 CH3_ 55 LEU CD1 91 0 15.035 ; qtot 2 +198 CH3_ 55 LEU CD2 91 0 15.035 ; qtot 2 +199 C_ 55 LEU C 92 0.318198 12.011 ; qtot 2.45 +200 O_ 55 LEU O 92 -0.318198 15.9994 ; qtot 2 +; residue 56 PHE_ rtp PHE q 0.0 +201 N_ 56 PHE N 93 -0.219203 14.0067 ; qtot 1.69 +202 H_ 56 PHE H 93 0.219203 1.008 ; qtot 2 +203 CH1_ 56 PHE CA 94 0 13.019 ; qtot 2 +204 CH2_ 56 PHE CB 94 0 14.027 ; qtot 2 +205 C_ 56 PHE CG 94 0 12.011 ; qtot 2 +206 C_ 56 PHE CD1 95 -0.0989949 12.011 ; qtot 1.86 +207 HC_ 56 PHE HD1 95 0.0989949 1.008 ; qtot 2 +208 C_ 56 PHE CD2 96 -0.0989949 12.011 ; qtot 1.86 +209 HC_ 56 PHE HD2 96 0.0989949 1.008 ; qtot 2 +210 C_ 56 PHE CE1 97 -0.0989949 12.011 ; qtot 1.86 +211 HC_ 56 PHE HE1 97 0.0989949 1.008 ; qtot 2 +212 C_ 56 PHE CE2 98 -0.0989949 12.011 ; qtot 1.86 +213 HC_ 56 PHE HE2 98 0.0989949 1.008 ; qtot 2 +214 C_ 56 PHE CZ 99 -0.0989949 12.011 ; qtot 1.86 +215 HC_ 56 PHE HZ 99 0.0989949 1.008 ; qtot 2 +216 C_ 56 PHE C 100 0.318198 12.011 ; qtot 2.45 +217 O_ 56 PHE O 100 -0.318198 15.9994 ; qtot 2 +; residue 57 MET_ rtp MET q 0.0 +218 N_ 57 MET N 101 -0.219203 14.0067 ; qtot 1.69 +219 H_ 57 MET H 101 0.219203 1.008 ; qtot 2 +220 CH1_ 57 MET CA 102 0 13.019 ; qtot 2 +221 CH2_ 57 MET CB 102 0 14.027 ; qtot 2 +222 CH2_ 57 MET CG 103 0.170413 14.027 ; qtot 2.241 +223 S_ 57 MET SD 103 -0.340825 32.06 ; qtot 1.759 +224 CH3_ 57 MET CE 103 0.170413 15.035 ; qtot 2 +225 C_ 57 MET C 104 0.318198 12.011 ; qtot 2.45 +226 O_ 57 MET O 104 -0.318198 15.9994 ; qtot 2 +; residue 58 ARG_ rtp ARG q +1.0 +227 N_ 58 ARG N 105 -0.219203 14.0067 ; qtot 1.69 +228 H_ 58 ARG H 105 0.219203 1.008 ; qtot 2 +229 CH1_ 58 ARG CA 106 0 13.019 ; qtot 2 +230 CH2_ 58 ARG CB 106 0 14.027 ; qtot 2 +231 CH2_ 58 ARG CG 106 0 14.027 ; qtot 2 +232 CH2_ 58 ARG CD 107 0.0636396 14.027 ; qtot 2.09 +233 NE_ 58 ARG NE 107 -0.0777817 14.0067 ; qtot 1.98 +234 H_ 58 ARG HE 107 0.169706 1.008 ; qtot 2.22 +235 C_ 58 ARG CZ 107 0.240416 12.011 ; qtot 2.56 +236 NZ_ 58 ARG NH1 107 -0.183848 14.0067 ; qtot 2.3 +237 H_ 58 ARG HH11 107 0.169706 1.008 ; qtot 2.54 +238 H_ 58 ARG HH12 107 0.169706 1.008 ; qtot 2.78 +239 NZ_ 58 ARG NH2 107 -0.183848 14.0067 ; qtot 2.52 +240 H_ 58 ARG HH21 107 0.169706 1.008 ; qtot 2.76 +241 H_ 58 ARG HH22 107 0.169706 1.008 ; qtot 3 +242 C_ 58 ARG C 108 0.318198 12.011 ; qtot 3.45 +243 O_ 58 ARG O 108 -0.318198 15.9994 ; qtot 3 +; residue 59 ARG_ rtp ARG q +1.0 +244 N_ 59 ARG N 109 -0.219203 14.0067 ; qtot 2.69 +245 H_ 59 ARG H 109 0.219203 1.008 ; qtot 3 +246 CH1_ 59 ARG CA 110 0 13.019 ; qtot 3 +247 CH2_ 59 ARG CB 110 0 14.027 ; qtot 3 +248 CH2_ 59 ARG CG 110 0 14.027 ; qtot 3 +249 CH2_ 59 ARG CD 111 0.0636396 14.027 ; qtot 3.09 +250 NE_ 59 ARG NE 111 -0.0777817 14.0067 ; qtot 2.98 +251 H_ 59 ARG HE 111 0.169706 1.008 ; qtot 3.22 +252 C_ 59 ARG CZ 111 0.240416 12.011 ; qtot 3.56 +253 NZ_ 59 ARG NH1 111 -0.183848 14.0067 ; qtot 3.3 +254 H_ 59 ARG HH11 111 0.169706 1.008 ; qtot 3.54 +255 H_ 59 ARG HH12 111 0.169706 1.008 ; qtot 3.78 +256 NZ_ 59 ARG NH2 111 -0.183848 14.0067 ; qtot 3.52 +257 H_ 59 ARG HH21 111 0.169706 1.008 ; qtot 3.76 +258 H_ 59 ARG HH22 111 0.169706 1.008 ; qtot 4 +259 C_ 59 ARG C 112 0.318198 12.011 ; qtot 4.45 +260 O_ 59 ARG O 112 -0.318198 15.9994 ; qtot 4 +; residue 60 ARG_ rtp ARG q 0.0 +261 N_ 60 ARG N 113 -0.219203 14.0067 ; qtot 3.69 +262 H_ 60 ARG H 113 0.219203 1.008 ; qtot 4 +263 CH1_ 60 ARG CA 114 0 13.019 ; qtot 4 +264 CH2_ 60 ARG CB 114 0 14.027 ; qtot 4 +265 CH2_ 60 ARG CG 114 0 14.027 ; qtot 4 +266 CH2_ 60 ARG CD 115 0.0636396 14.027 ; qtot 4.09 +267 NE_ 60 ARG NE 115 -0.0777817 14.0067 ; qtot 3.98 +268 H_ 60 ARG HE 115 0.169706 1.008 ; qtot 4.22 +269 C_ 60 ARG CZ 115 0.240416 12.011 ; qtot 4.56 +270 NZ_ 60 ARG NH1 115 -0.183848 14.0067 ; qtot 4.3 +271 H_ 60 ARG HH11 115 0.169706 1.008 ; qtot 4.54 +272 H_ 60 ARG HH12 115 0.169706 1.008 ; qtot 4.78 +273 NZ_ 60 ARG NH2 115 -0.183848 14.0067 ; qtot 4.52 +274 H_ 60 ARG HH21 115 0.169706 1.008 ; qtot 4.76 +275 H_ 60 ARG HH22 115 0.169706 1.008 ; qtot 5 +276 C_ 60 ARG C 116 0.190919 12.011 ; qtot 5.27 +277 OM_ 60 ARG O1 116 -0.449013 15.9994 ; qtot 4.635 +278 OM_ 60 ARG O2 116 -0.449013 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 1.1800e+07 + 16 17 2 0.1000 1.8700e+07 + 16 18 2 0.1470 8.7100e+06 + 18 19 2 0.1530 7.1500e+06 + 18 23 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 19 21 2 0.1530 7.1500e+06 + 20 22 2 0.1530 7.1500e+06 + 23 24 2 0.1230 1.6600e+07 + 23 25 2 0.1330 1.1800e+07 + 25 26 2 0.1470 8.7100e+06 + 25 29 2 0.1470 8.7100e+06 + 26 27 2 0.1530 7.1500e+06 + 26 30 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1330 1.1800e+07 + 32 33 2 0.1000 1.8700e+07 + 32 34 2 0.1470 8.7100e+06 + 34 35 2 0.1530 7.1500e+06 + 34 38 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1000 1.5700e+07 + 38 39 2 0.1230 1.6600e+07 + 38 40 2 0.1330 1.1800e+07 + 40 41 2 0.1000 1.8700e+07 + 40 42 2 0.1470 8.7100e+06 + 42 43 2 0.1530 7.1500e+06 + 42 47 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 43 45 2 0.1530 7.1500e+06 + 44 46 2 0.1530 7.1500e+06 + 47 48 2 0.1230 1.6600e+07 + 47 49 2 0.1330 1.1800e+07 + 49 50 2 0.1000 1.8700e+07 + 49 51 2 0.1470 8.7100e+06 + 51 52 2 0.1530 7.1500e+06 + 51 53 2 0.1530 7.1500e+06 + 53 54 2 0.1230 1.6600e+07 + 53 55 2 0.1330 1.1800e+07 + 55 56 2 0.1000 1.8700e+07 + 55 57 2 0.1470 8.7100e+06 + 57 58 2 0.1530 7.1500e+06 + 57 62 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 61 2 0.1530 7.1500e+06 + 59 60 2 0.1000 1.5700e+07 + 62 63 2 0.1230 1.6600e+07 + 62 64 2 0.1330 1.1800e+07 + 64 65 2 0.1000 1.8700e+07 + 64 66 2 0.1470 8.7100e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1230 1.6600e+07 + 67 69 2 0.1330 1.1800e+07 + 69 70 2 0.1000 1.8700e+07 + 69 71 2 0.1470 8.7100e+06 + 71 72 2 0.1530 7.1500e+06 + 71 76 2 0.1530 7.1500e+06 + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1830 5.6200e+06 + 74 75 2 0.1780 5.9400e+06 + 76 77 2 0.1230 1.6600e+07 + 76 78 2 0.1330 1.1800e+07 + 78 79 2 0.1000 1.8700e+07 + 78 80 2 0.1470 8.7100e+06 + 80 81 2 0.1530 7.1500e+06 + 80 84 2 0.1530 7.1500e+06 + 81 82 2 0.1530 7.1500e+06 + 81 83 2 0.1530 7.1500e+06 + 84 85 2 0.1230 1.6600e+07 + 84 86 2 0.1330 1.1800e+07 + 86 87 2 0.1000 1.8700e+07 + 86 88 2 0.1470 8.7100e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1230 1.6600e+07 + 89 91 2 0.1330 1.1800e+07 + 91 92 2 0.1000 1.8700e+07 + 91 93 2 0.1470 8.7100e+06 + 93 94 2 0.1530 7.1500e+06 + 93 95 2 0.1530 7.1500e+06 + 95 96 2 0.1230 1.6600e+07 + 95 97 2 0.1330 1.1800e+07 + 97 98 2 0.1000 1.8700e+07 + 97 99 2 0.1470 8.7100e+06 + 99 100 2 0.1530 7.1500e+06 + 99 104 2 0.1530 7.1500e+06 + 100 101 2 0.1530 7.1500e+06 + 101 102 2 0.1530 7.1500e+06 + 101 103 2 0.1530 7.1500e+06 + 104 105 2 0.1230 1.6600e+07 + 104 106 2 0.1330 1.1800e+07 + 106 107 2 0.1000 1.8700e+07 + 106 108 2 0.1470 8.7100e+06 + 108 109 2 0.1530 7.1500e+06 + 108 113 2 0.1530 7.1500e+06 + 109 110 2 0.1530 7.1500e+06 + 110 111 2 0.1530 7.1500e+06 + 110 112 2 0.1530 7.1500e+06 + 113 114 2 0.1230 1.6600e+07 + 113 115 2 0.1330 1.1800e+07 + 115 116 2 0.1000 1.8700e+07 + 115 117 2 0.1470 8.7100e+06 + 117 118 2 0.1530 7.1500e+06 + 117 122 2 0.1530 7.1500e+06 + 118 119 2 0.1530 7.1500e+06 + 119 120 2 0.1530 7.1500e+06 + 119 121 2 0.1530 7.1500e+06 + 122 123 2 0.1230 1.6600e+07 + 122 124 2 0.1330 1.1800e+07 + 124 125 2 0.1000 1.8700e+07 + 124 126 2 0.1470 8.7100e+06 + 126 127 2 0.1530 7.1500e+06 + 126 131 2 0.1530 7.1500e+06 + 127 128 2 0.1530 7.1500e+06 + 128 129 2 0.1530 7.1500e+06 + 128 130 2 0.1530 7.1500e+06 + 131 132 2 0.1230 1.6600e+07 + 131 133 2 0.1330 1.1800e+07 + 133 134 2 0.1000 1.8700e+07 + 133 135 2 0.1470 8.7100e+06 + 135 136 2 0.1530 7.1500e+06 + 135 140 2 0.1530 7.1500e+06 + 136 137 2 0.1530 7.1500e+06 + 137 138 2 0.1530 7.1500e+06 + 137 139 2 0.1530 7.1500e+06 + 140 141 2 0.1230 1.6600e+07 + 140 142 2 0.1330 1.1800e+07 + 142 143 2 0.1000 1.8700e+07 + 142 144 2 0.1470 8.7100e+06 + 144 145 2 0.1530 7.1500e+06 + 144 148 2 0.1530 7.1500e+06 + 145 146 2 0.1530 7.1500e+06 + 145 147 2 0.1530 7.1500e+06 + 148 149 2 0.1230 1.6600e+07 + 148 150 2 0.1330 1.1800e+07 + 150 151 2 0.1000 1.8700e+07 + 150 152 2 0.1470 8.7100e+06 + 152 153 2 0.1530 7.1500e+06 + 152 156 2 0.1530 7.1500e+06 + 153 154 2 0.1530 7.1500e+06 + 153 155 2 0.1530 7.1500e+06 + 156 157 2 0.1230 1.6600e+07 + 156 158 2 0.1330 1.1800e+07 + 158 159 2 0.1000 1.8700e+07 + 158 160 2 0.1470 8.7100e+06 + 160 161 2 0.1530 7.1500e+06 + 160 162 2 0.1530 7.1500e+06 + 162 163 2 0.1230 1.6600e+07 + 162 164 2 0.1330 1.1800e+07 + 164 165 2 0.1000 1.8700e+07 + 164 166 2 0.1470 8.7100e+06 + 166 167 2 0.1530 7.1500e+06 + 166 171 2 0.1530 7.1500e+06 + 167 168 2 0.1530 7.1500e+06 + 168 169 2 0.1530 7.1500e+06 + 168 170 2 0.1530 7.1500e+06 + 171 172 2 0.1230 1.6600e+07 + 171 173 2 0.1330 1.1800e+07 + 173 174 2 0.1000 1.8700e+07 + 173 175 2 0.1470 8.7100e+06 + 175 176 2 0.1530 7.1500e+06 + 176 177 2 0.1230 1.6600e+07 + 176 178 2 0.1330 1.1800e+07 + 178 179 2 0.1000 1.8700e+07 + 178 180 2 0.1470 8.7100e+06 + 180 181 2 0.1530 7.1500e+06 + 180 185 2 0.1530 7.1500e+06 + 181 182 2 0.1530 7.1500e+06 + 181 183 2 0.1530 7.1500e+06 + 182 184 2 0.1530 7.1500e+06 + 185 186 2 0.1230 1.6600e+07 + 185 187 2 0.1330 1.1800e+07 + 187 188 2 0.1000 1.8700e+07 + 187 189 2 0.1470 8.7100e+06 + 189 190 2 0.1530 7.1500e+06 + 190 191 2 0.1230 1.6600e+07 + 190 192 2 0.1330 1.1800e+07 + 192 193 2 0.1000 1.8700e+07 + 192 194 2 0.1470 8.7100e+06 + 194 195 2 0.1530 7.1500e+06 + 194 199 2 0.1530 7.1500e+06 + 195 196 2 0.1530 7.1500e+06 + 196 197 2 0.1530 7.1500e+06 + 196 198 2 0.1530 7.1500e+06 + 199 200 2 0.1230 1.6600e+07 + 199 201 2 0.1330 1.1800e+07 + 201 202 2 0.1000 1.8700e+07 + 201 203 2 0.1470 8.7100e+06 + 203 204 2 0.1530 7.1500e+06 + 203 216 2 0.1530 7.1500e+06 + 204 205 2 0.1530 7.1500e+06 + 205 206 2 0.1390 1.0800e+07 + 205 208 2 0.1390 1.0800e+07 + 206 207 2 0.1090 1.2300e+07 + 206 210 2 0.1390 1.0800e+07 + 208 209 2 0.1090 1.2300e+07 + 208 212 2 0.1390 1.0800e+07 + 210 211 2 0.1090 1.2300e+07 + 210 214 2 0.1390 1.0800e+07 + 212 213 2 0.1090 1.2300e+07 + 212 214 2 0.1390 1.0800e+07 + 214 215 2 0.1090 1.2300e+07 + 216 217 2 0.1230 1.6600e+07 + 216 218 2 0.1330 1.1800e+07 + 218 219 2 0.1000 1.8700e+07 + 218 220 2 0.1470 8.7100e+06 + 220 221 2 0.1530 7.1500e+06 + 220 225 2 0.1530 7.1500e+06 + 221 222 2 0.1530 7.1500e+06 + 222 223 2 0.1830 5.6200e+06 + 223 224 2 0.1780 5.9400e+06 + 225 226 2 0.1230 1.6600e+07 + 225 227 2 0.1330 1.1800e+07 + 227 228 2 0.1000 1.8700e+07 + 227 229 2 0.1470 8.7100e+06 + 229 230 2 0.1530 7.1500e+06 + 229 242 2 0.1530 7.1500e+06 + 230 231 2 0.1530 7.1500e+06 + 231 232 2 0.1530 7.1500e+06 + 232 233 2 0.1470 8.7100e+06 + 233 234 2 0.1000 1.8700e+07 + 233 235 2 0.1340 1.0500e+07 + 235 236 2 0.1340 1.0500e+07 + 235 239 2 0.1340 1.0500e+07 + 236 237 2 0.1000 1.8700e+07 + 236 238 2 0.1000 1.8700e+07 + 239 240 2 0.1000 1.8700e+07 + 239 241 2 0.1000 1.8700e+07 + 242 243 2 0.1230 1.6600e+07 + 242 244 2 0.1330 1.1800e+07 + 244 245 2 0.1000 1.8700e+07 + 244 246 2 0.1470 8.7100e+06 + 246 247 2 0.1530 7.1500e+06 + 246 259 2 0.1530 7.1500e+06 + 247 248 2 0.1530 7.1500e+06 + 248 249 2 0.1530 7.1500e+06 + 249 250 2 0.1470 8.7100e+06 + 250 251 2 0.1000 1.8700e+07 + 250 252 2 0.1340 1.0500e+07 + 252 253 2 0.1340 1.0500e+07 + 252 256 2 0.1340 1.0500e+07 + 253 254 2 0.1000 1.8700e+07 + 253 255 2 0.1000 1.8700e+07 + 256 257 2 0.1000 1.8700e+07 + 256 258 2 0.1000 1.8700e+07 + 259 260 2 0.1230 1.6600e+07 + 259 261 2 0.1330 1.1800e+07 + 261 262 2 0.1000 1.8700e+07 + 261 263 2 0.1470 8.7100e+06 + 263 264 2 0.1530 7.1500e+06 + 263 276 2 0.1530 7.1500e+06 + 264 265 2 0.1530 7.1500e+06 + 265 266 2 0.1530 7.1500e+06 + 266 267 2 0.1470 8.7100e+06 + 267 268 2 0.1000 1.8700e+07 + 267 269 2 0.1340 1.0500e+07 + 269 270 2 0.1340 1.0500e+07 + 269 273 2 0.1340 1.0500e+07 + 270 271 2 0.1000 1.8700e+07 + 270 272 2 0.1000 1.8700e+07 + 273 274 2 0.1000 1.8700e+07 + 273 275 2 0.1000 1.8700e+07 + 276 277 2 0.1250 1.3400e+07 + 276 278 2 0.1250 1.3400e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 1 15 1 + 1 16 1 + 2 6 1 + 2 14 1 + 3 6 1 + 3 14 1 + 4 6 1 + 4 14 1 + 5 8 1 + 5 17 1 + 5 18 1 + 6 9 1 + 6 15 1 + 6 16 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 12 1 + 8 13 1 + 14 19 1 + 14 23 1 + 15 17 1 + 15 18 1 + 16 20 1 + 16 21 1 + 16 24 1 + 16 25 1 + 17 19 1 + 17 23 1 + 18 22 1 + 18 26 1 + 18 29 1 + 19 24 1 + 19 25 1 + 20 23 1 + 21 22 1 + 21 23 1 + 23 27 1 + 23 28 1 + 23 30 1 + 24 26 1 + 24 29 1 + 25 31 1 + 25 32 1 + 26 33 1 + 26 34 1 + 27 31 1 + 27 32 1 + 28 30 1 + 29 30 1 + 30 35 1 + 30 38 1 + 31 33 1 + 31 34 1 + 32 36 1 + 32 39 1 + 32 40 1 + 33 35 1 + 33 38 1 + 34 37 1 + 34 41 1 + 34 42 1 + 35 39 1 + 35 40 1 + 36 38 1 + 38 43 1 + 38 47 1 + 39 41 1 + 39 42 1 + 40 44 1 + 40 45 1 + 40 48 1 + 40 49 1 + 41 43 1 + 41 47 1 + 42 46 1 + 42 50 1 + 42 51 1 + 43 48 1 + 43 49 1 + 44 47 1 + 45 46 1 + 45 47 1 + 47 52 1 + 47 53 1 + 48 50 1 + 48 51 1 + 49 54 1 + 49 55 1 + 50 52 1 + 50 53 1 + 51 56 1 + 51 57 1 + 52 54 1 + 52 55 1 + 53 58 1 + 53 62 1 + 54 56 1 + 54 57 1 + 55 59 1 + 55 61 1 + 55 63 1 + 55 64 1 + 56 58 1 + 56 62 1 + 57 60 1 + 57 65 1 + 57 66 1 + 58 63 1 + 58 64 1 + 59 62 1 + 60 61 1 + 61 62 1 + 62 67 1 + 63 65 1 + 63 66 1 + 64 68 1 + 64 69 1 + 65 67 1 + 66 70 1 + 66 71 1 + 67 72 1 + 67 76 1 + 68 70 1 + 68 71 1 + 69 73 1 + 69 77 1 + 69 78 1 + 70 72 1 + 70 76 1 + 71 74 1 + 71 79 1 + 71 80 1 + 72 75 1 + 72 77 1 + 72 78 1 + 73 76 1 + 76 81 1 + 76 84 1 + 77 79 1 + 77 80 1 + 78 82 1 + 78 83 1 + 78 85 1 + 78 86 1 + 79 81 1 + 79 84 1 + 80 87 1 + 80 88 1 + 81 85 1 + 81 86 1 + 82 84 1 + 83 84 1 + 84 89 1 + 85 87 1 + 85 88 1 + 86 90 1 + 86 91 1 + 87 89 1 + 88 92 1 + 88 93 1 + 89 94 1 + 89 95 1 + 90 92 1 + 90 93 1 + 91 96 1 + 91 97 1 + 92 94 1 + 92 95 1 + 93 98 1 + 93 99 1 + 94 96 1 + 94 97 1 + 95 100 1 + 95 104 1 + 96 98 1 + 96 99 1 + 97 101 1 + 97 105 1 + 97 106 1 + 98 100 1 + 98 104 1 + 99 102 1 + 99 103 1 + 99 107 1 + 99 108 1 + 100 105 1 + 100 106 1 + 101 104 1 + 104 109 1 + 104 113 1 + 105 107 1 + 105 108 1 + 106 110 1 + 106 114 1 + 106 115 1 + 107 109 1 + 107 113 1 + 108 111 1 + 108 112 1 + 108 116 1 + 108 117 1 + 109 114 1 + 109 115 1 + 110 113 1 + 113 118 1 + 113 122 1 + 114 116 1 + 114 117 1 + 115 119 1 + 115 123 1 + 115 124 1 + 116 118 1 + 116 122 1 + 117 120 1 + 117 121 1 + 117 125 1 + 117 126 1 + 118 123 1 + 118 124 1 + 119 122 1 + 122 127 1 + 122 131 1 + 123 125 1 + 123 126 1 + 124 128 1 + 124 132 1 + 124 133 1 + 125 127 1 + 125 131 1 + 126 129 1 + 126 130 1 + 126 134 1 + 126 135 1 + 127 132 1 + 127 133 1 + 128 131 1 + 131 136 1 + 131 140 1 + 132 134 1 + 132 135 1 + 133 137 1 + 133 141 1 + 133 142 1 + 134 136 1 + 134 140 1 + 135 138 1 + 135 139 1 + 135 143 1 + 135 144 1 + 136 141 1 + 136 142 1 + 137 140 1 + 140 145 1 + 140 148 1 + 141 143 1 + 141 144 1 + 142 146 1 + 142 147 1 + 142 149 1 + 142 150 1 + 143 145 1 + 143 148 1 + 144 151 1 + 144 152 1 + 145 149 1 + 145 150 1 + 146 148 1 + 147 148 1 + 148 153 1 + 148 156 1 + 149 151 1 + 149 152 1 + 150 154 1 + 150 155 1 + 150 157 1 + 150 158 1 + 151 153 1 + 151 156 1 + 152 159 1 + 152 160 1 + 153 157 1 + 153 158 1 + 154 156 1 + 155 156 1 + 156 161 1 + 156 162 1 + 157 159 1 + 157 160 1 + 158 163 1 + 158 164 1 + 159 161 1 + 159 162 1 + 160 165 1 + 160 166 1 + 161 163 1 + 161 164 1 + 162 167 1 + 162 171 1 + 163 165 1 + 163 166 1 + 164 168 1 + 164 172 1 + 164 173 1 + 165 167 1 + 165 171 1 + 166 169 1 + 166 170 1 + 166 174 1 + 166 175 1 + 167 172 1 + 167 173 1 + 168 171 1 + 171 176 1 + 172 174 1 + 172 175 1 + 173 177 1 + 173 178 1 + 174 176 1 + 175 179 1 + 175 180 1 + 176 181 1 + 176 185 1 + 177 179 1 + 177 180 1 + 178 182 1 + 178 183 1 + 178 186 1 + 178 187 1 + 179 181 1 + 179 185 1 + 180 184 1 + 180 188 1 + 180 189 1 + 181 186 1 + 181 187 1 + 182 185 1 + 183 184 1 + 183 185 1 + 185 190 1 + 186 188 1 + 186 189 1 + 187 191 1 + 187 192 1 + 188 190 1 + 189 193 1 + 189 194 1 + 190 195 1 + 190 199 1 + 191 193 1 + 191 194 1 + 192 196 1 + 192 200 1 + 192 201 1 + 193 195 1 + 193 199 1 + 194 197 1 + 194 198 1 + 194 202 1 + 194 203 1 + 195 200 1 + 195 201 1 + 196 199 1 + 199 204 1 + 199 216 1 + 200 202 1 + 200 203 1 + 201 205 1 + 201 217 1 + 201 218 1 + 202 204 1 + 202 216 1 + 203 206 1 + 203 208 1 + 203 219 1 + 203 220 1 + 204 217 1 + 204 218 1 + 205 216 1 + 216 221 1 + 216 225 1 + 217 219 1 + 217 220 1 + 218 222 1 + 218 226 1 + 218 227 1 + 219 221 1 + 219 225 1 + 220 223 1 + 220 228 1 + 220 229 1 + 221 224 1 + 221 226 1 + 221 227 1 + 222 225 1 + 225 230 1 + 225 242 1 + 226 228 1 + 226 229 1 + 227 231 1 + 227 243 1 + 227 244 1 + 228 230 1 + 228 242 1 + 229 232 1 + 229 245 1 + 229 246 1 + 230 233 1 + 230 243 1 + 230 244 1 + 231 234 1 + 231 235 1 + 231 242 1 + 232 236 1 + 232 239 1 + 233 237 1 + 233 238 1 + 233 240 1 + 233 241 1 + 234 236 1 + 234 239 1 + 236 240 1 + 236 241 1 + 237 239 1 + 238 239 1 + 242 247 1 + 242 259 1 + 243 245 1 + 243 246 1 + 244 248 1 + 244 260 1 + 244 261 1 + 245 247 1 + 245 259 1 + 246 249 1 + 246 262 1 + 246 263 1 + 247 250 1 + 247 260 1 + 247 261 1 + 248 251 1 + 248 252 1 + 248 259 1 + 249 253 1 + 249 256 1 + 250 254 1 + 250 255 1 + 250 257 1 + 250 258 1 + 251 253 1 + 251 256 1 + 253 257 1 + 253 258 1 + 254 256 1 + 255 256 1 + 259 264 1 + 259 276 1 + 260 262 1 + 260 263 1 + 261 265 1 + 261 277 1 + 261 278 1 + 262 264 1 + 262 276 1 + 263 266 1 + 264 267 1 + 264 277 1 + 264 278 1 + 265 268 1 + 265 269 1 + 265 276 1 + 266 270 1 + 266 273 1 + 267 271 1 + 267 272 1 + 267 274 1 + 267 275 1 + 268 270 1 + 268 273 1 + 270 274 1 + 270 275 1 + 271 273 1 + 272 273 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 3 2 109.50 380.00 + 2 1 4 2 109.50 380.00 + 2 1 5 2 109.50 425.00 + 3 1 4 2 109.50 380.00 + 3 1 5 2 109.50 425.00 + 4 1 5 2 109.50 425.00 + 1 5 6 2 109.50 520.00 + 1 5 14 2 109.50 520.00 + 6 5 14 2 109.50 520.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 109.50 425.00 + 9 10 12 2 109.50 425.00 + 9 10 13 2 109.50 425.00 + 11 10 12 2 109.50 380.00 + 11 10 13 2 109.50 380.00 + 12 10 13 2 109.50 380.00 + 5 14 15 2 121.00 685.00 + 5 14 16 2 115.00 610.00 + 15 14 16 2 124.00 730.00 + 14 16 17 2 123.00 415.00 + 14 16 18 2 122.00 700.00 + 17 16 18 2 115.00 460.00 + 16 18 19 2 109.50 520.00 + 16 18 23 2 109.50 520.00 + 19 18 23 2 109.50 520.00 + 18 19 20 2 111.00 530.00 + 18 19 21 2 111.00 530.00 + 20 19 21 2 111.00 530.00 + 19 20 22 2 111.00 530.00 + 18 23 24 2 121.00 685.00 + 18 23 25 2 115.00 610.00 + 24 23 25 2 124.00 730.00 + 23 25 26 2 122.00 700.00 + 23 25 29 2 122.00 700.00 + 26 25 29 2 116.00 620.00 + 25 26 27 2 109.50 520.00 + 25 26 30 2 109.50 520.00 + 27 26 30 2 109.50 520.00 + 26 27 28 2 109.50 520.00 + 27 28 29 2 109.50 520.00 + 25 29 28 2 109.50 520.00 + 26 30 31 2 121.00 685.00 + 26 30 32 2 115.00 610.00 + 31 30 32 2 124.00 730.00 + 30 32 33 2 123.00 415.00 + 30 32 34 2 122.00 700.00 + 33 32 34 2 115.00 460.00 + 32 34 35 2 109.50 520.00 + 32 34 38 2 109.50 520.00 + 35 34 38 2 109.50 520.00 + 34 35 36 2 109.50 520.00 + 35 36 37 2 109.50 450.00 + 34 38 39 2 121.00 685.00 + 34 38 40 2 115.00 610.00 + 39 38 40 2 124.00 730.00 + 38 40 41 2 123.00 415.00 + 38 40 42 2 122.00 700.00 + 41 40 42 2 115.00 460.00 + 40 42 43 2 109.50 520.00 + 40 42 47 2 109.50 520.00 + 43 42 47 2 109.50 520.00 + 42 43 44 2 111.00 530.00 + 42 43 45 2 111.00 530.00 + 44 43 45 2 111.00 530.00 + 43 44 46 2 111.00 530.00 + 42 47 48 2 121.00 685.00 + 42 47 49 2 115.00 610.00 + 48 47 49 2 124.00 730.00 + 47 49 50 2 123.00 415.00 + 47 49 51 2 122.00 700.00 + 50 49 51 2 115.00 460.00 + 49 51 52 2 109.50 520.00 + 49 51 53 2 109.50 520.00 + 52 51 53 2 109.50 520.00 + 51 53 54 2 121.00 685.00 + 51 53 55 2 115.00 610.00 + 54 53 55 2 124.00 730.00 + 53 55 56 2 123.00 415.00 + 53 55 57 2 122.00 700.00 + 56 55 57 2 115.00 460.00 + 55 57 58 2 109.50 520.00 + 55 57 62 2 109.50 520.00 + 58 57 62 2 109.50 520.00 + 57 58 59 2 109.50 520.00 + 57 58 61 2 111.00 530.00 + 59 58 61 2 111.00 530.00 + 58 59 60 2 109.50 450.00 + 57 62 63 2 121.00 685.00 + 57 62 64 2 115.00 610.00 + 63 62 64 2 124.00 730.00 + 62 64 65 2 123.00 415.00 + 62 64 66 2 122.00 700.00 + 65 64 66 2 115.00 460.00 + 64 66 67 2 109.50 520.00 + 66 67 68 2 121.00 685.00 + 66 67 69 2 115.00 610.00 + 68 67 69 2 124.00 730.00 + 67 69 70 2 123.00 415.00 + 67 69 71 2 122.00 700.00 + 70 69 71 2 115.00 460.00 + 69 71 72 2 109.50 520.00 + 69 71 76 2 109.50 520.00 + 72 71 76 2 109.50 520.00 + 71 72 73 2 111.00 530.00 + 72 73 74 2 113.00 545.00 + 73 74 75 2 100.00 475.00 + 71 76 77 2 121.00 685.00 + 71 76 78 2 115.00 610.00 + 77 76 78 2 124.00 730.00 + 76 78 79 2 123.00 415.00 + 76 78 80 2 122.00 700.00 + 79 78 80 2 115.00 460.00 + 78 80 81 2 109.50 520.00 + 78 80 84 2 109.50 520.00 + 81 80 84 2 109.50 520.00 + 80 81 82 2 111.00 530.00 + 80 81 83 2 111.00 530.00 + 82 81 83 2 111.00 530.00 + 80 84 85 2 121.00 685.00 + 80 84 86 2 115.00 610.00 + 85 84 86 2 124.00 730.00 + 84 86 87 2 123.00 415.00 + 84 86 88 2 122.00 700.00 + 87 86 88 2 115.00 460.00 + 86 88 89 2 109.50 520.00 + 88 89 90 2 121.00 685.00 + 88 89 91 2 115.00 610.00 + 90 89 91 2 124.00 730.00 + 89 91 92 2 123.00 415.00 + 89 91 93 2 122.00 700.00 + 92 91 93 2 115.00 460.00 + 91 93 94 2 109.50 520.00 + 91 93 95 2 109.50 520.00 + 94 93 95 2 109.50 520.00 + 93 95 96 2 121.00 685.00 + 93 95 97 2 115.00 610.00 + 96 95 97 2 124.00 730.00 + 95 97 98 2 123.00 415.00 + 95 97 99 2 122.00 700.00 + 98 97 99 2 115.00 460.00 + 97 99 100 2 109.50 520.00 + 97 99 104 2 109.50 520.00 + 100 99 104 2 109.50 520.00 + 99 100 101 2 111.00 530.00 + 100 101 102 2 111.00 530.00 + 100 101 103 2 111.00 530.00 + 102 101 103 2 111.00 530.00 + 99 104 105 2 121.00 685.00 + 99 104 106 2 115.00 610.00 + 105 104 106 2 124.00 730.00 + 104 106 107 2 123.00 415.00 + 104 106 108 2 122.00 700.00 + 107 106 108 2 115.00 460.00 + 106 108 109 2 109.50 520.00 + 106 108 113 2 109.50 520.00 + 109 108 113 2 109.50 520.00 + 108 109 110 2 111.00 530.00 + 109 110 111 2 111.00 530.00 + 109 110 112 2 111.00 530.00 + 111 110 112 2 111.00 530.00 + 108 113 114 2 121.00 685.00 + 108 113 115 2 115.00 610.00 + 114 113 115 2 124.00 730.00 + 113 115 116 2 123.00 415.00 + 113 115 117 2 122.00 700.00 + 116 115 117 2 115.00 460.00 + 115 117 118 2 109.50 520.00 + 115 117 122 2 109.50 520.00 + 118 117 122 2 109.50 520.00 + 117 118 119 2 111.00 530.00 + 118 119 120 2 111.00 530.00 + 118 119 121 2 111.00 530.00 + 120 119 121 2 111.00 530.00 + 117 122 123 2 121.00 685.00 + 117 122 124 2 115.00 610.00 + 123 122 124 2 124.00 730.00 + 122 124 125 2 123.00 415.00 + 122 124 126 2 122.00 700.00 + 125 124 126 2 115.00 460.00 + 124 126 127 2 109.50 520.00 + 124 126 131 2 109.50 520.00 + 127 126 131 2 109.50 520.00 + 126 127 128 2 111.00 530.00 + 127 128 129 2 111.00 530.00 + 127 128 130 2 111.00 530.00 + 129 128 130 2 111.00 530.00 + 126 131 132 2 121.00 685.00 + 126 131 133 2 115.00 610.00 + 132 131 133 2 124.00 730.00 + 131 133 134 2 123.00 415.00 + 131 133 135 2 122.00 700.00 + 134 133 135 2 115.00 460.00 + 133 135 136 2 109.50 520.00 + 133 135 140 2 109.50 520.00 + 136 135 140 2 109.50 520.00 + 135 136 137 2 111.00 530.00 + 136 137 138 2 111.00 530.00 + 136 137 139 2 111.00 530.00 + 138 137 139 2 111.00 530.00 + 135 140 141 2 121.00 685.00 + 135 140 142 2 115.00 610.00 + 141 140 142 2 124.00 730.00 + 140 142 143 2 123.00 415.00 + 140 142 144 2 122.00 700.00 + 143 142 144 2 115.00 460.00 + 142 144 145 2 109.50 520.00 + 142 144 148 2 109.50 520.00 + 145 144 148 2 109.50 520.00 + 144 145 146 2 111.00 530.00 + 144 145 147 2 111.00 530.00 + 146 145 147 2 111.00 530.00 + 144 148 149 2 121.00 685.00 + 144 148 150 2 115.00 610.00 + 149 148 150 2 124.00 730.00 + 148 150 151 2 123.00 415.00 + 148 150 152 2 122.00 700.00 + 151 150 152 2 115.00 460.00 + 150 152 153 2 109.50 520.00 + 150 152 156 2 109.50 520.00 + 153 152 156 2 109.50 520.00 + 152 153 154 2 111.00 530.00 + 152 153 155 2 111.00 530.00 + 154 153 155 2 111.00 530.00 + 152 156 157 2 121.00 685.00 + 152 156 158 2 115.00 610.00 + 157 156 158 2 124.00 730.00 + 156 158 159 2 123.00 415.00 + 156 158 160 2 122.00 700.00 + 159 158 160 2 115.00 460.00 + 158 160 161 2 109.50 520.00 + 158 160 162 2 109.50 520.00 + 161 160 162 2 109.50 520.00 + 160 162 163 2 121.00 685.00 + 160 162 164 2 115.00 610.00 + 163 162 164 2 124.00 730.00 + 162 164 165 2 123.00 415.00 + 162 164 166 2 122.00 700.00 + 165 164 166 2 115.00 460.00 + 164 166 167 2 109.50 520.00 + 164 166 171 2 109.50 520.00 + 167 166 171 2 109.50 520.00 + 166 167 168 2 111.00 530.00 + 167 168 169 2 111.00 530.00 + 167 168 170 2 111.00 530.00 + 169 168 170 2 111.00 530.00 + 166 171 172 2 121.00 685.00 + 166 171 173 2 115.00 610.00 + 172 171 173 2 124.00 730.00 + 171 173 174 2 123.00 415.00 + 171 173 175 2 122.00 700.00 + 174 173 175 2 115.00 460.00 + 173 175 176 2 109.50 520.00 + 175 176 177 2 121.00 685.00 + 175 176 178 2 115.00 610.00 + 177 176 178 2 124.00 730.00 + 176 178 179 2 123.00 415.00 + 176 178 180 2 122.00 700.00 + 179 178 180 2 115.00 460.00 + 178 180 181 2 109.50 520.00 + 178 180 185 2 109.50 520.00 + 181 180 185 2 109.50 520.00 + 180 181 182 2 111.00 530.00 + 180 181 183 2 111.00 530.00 + 182 181 183 2 111.00 530.00 + 181 182 184 2 111.00 530.00 + 180 185 186 2 121.00 685.00 + 180 185 187 2 115.00 610.00 + 186 185 187 2 124.00 730.00 + 185 187 188 2 123.00 415.00 + 185 187 189 2 122.00 700.00 + 188 187 189 2 115.00 460.00 + 187 189 190 2 109.50 520.00 + 189 190 191 2 121.00 685.00 + 189 190 192 2 115.00 610.00 + 191 190 192 2 124.00 730.00 + 190 192 193 2 123.00 415.00 + 190 192 194 2 122.00 700.00 + 193 192 194 2 115.00 460.00 + 192 194 195 2 109.50 520.00 + 192 194 199 2 109.50 520.00 + 195 194 199 2 109.50 520.00 + 194 195 196 2 111.00 530.00 + 195 196 197 2 111.00 530.00 + 195 196 198 2 111.00 530.00 + 197 196 198 2 111.00 530.00 + 194 199 200 2 121.00 685.00 + 194 199 201 2 115.00 610.00 + 200 199 201 2 124.00 730.00 + 199 201 202 2 123.00 415.00 + 199 201 203 2 122.00 700.00 + 202 201 203 2 115.00 460.00 + 201 203 204 2 109.50 520.00 + 201 203 216 2 109.50 520.00 + 204 203 216 2 109.50 520.00 + 203 204 205 2 111.00 530.00 + 204 205 206 2 120.00 560.00 + 204 205 208 2 120.00 560.00 + 206 205 208 2 120.00 560.00 + 205 206 207 2 120.00 505.00 + 205 206 210 2 120.00 560.00 + 207 206 210 2 120.00 505.00 + 205 208 209 2 120.00 505.00 + 205 208 212 2 120.00 560.00 + 209 208 212 2 120.00 505.00 + 206 210 211 2 120.00 505.00 + 206 210 214 2 120.00 560.00 + 211 210 214 2 120.00 505.00 + 208 212 213 2 120.00 505.00 + 208 212 214 2 120.00 560.00 + 213 212 214 2 120.00 505.00 + 210 214 212 2 120.00 560.00 + 210 214 215 2 120.00 505.00 + 212 214 215 2 120.00 505.00 + 203 216 217 2 121.00 685.00 + 203 216 218 2 115.00 610.00 + 217 216 218 2 124.00 730.00 + 216 218 219 2 123.00 415.00 + 216 218 220 2 122.00 700.00 + 219 218 220 2 115.00 460.00 + 218 220 221 2 109.50 520.00 + 218 220 225 2 109.50 520.00 + 221 220 225 2 109.50 520.00 + 220 221 222 2 111.00 530.00 + 221 222 223 2 113.00 545.00 + 222 223 224 2 100.00 475.00 + 220 225 226 2 121.00 685.00 + 220 225 227 2 115.00 610.00 + 226 225 227 2 124.00 730.00 + 225 227 228 2 123.00 415.00 + 225 227 229 2 122.00 700.00 + 228 227 229 2 115.00 460.00 + 227 229 230 2 109.50 520.00 + 227 229 242 2 109.50 520.00 + 230 229 242 2 109.50 520.00 + 229 230 231 2 111.00 530.00 + 230 231 232 2 111.00 530.00 + 231 232 233 2 109.50 520.00 + 232 233 234 2 116.00 465.00 + 232 233 235 2 124.00 730.00 + 234 233 235 2 120.00 390.00 + 233 235 236 2 120.00 670.00 + 233 235 239 2 120.00 670.00 + 236 235 239 2 120.00 670.00 + 235 236 237 2 120.00 390.00 + 235 236 238 2 120.00 390.00 + 237 236 238 2 120.00 445.00 + 235 239 240 2 120.00 390.00 + 235 239 241 2 120.00 390.00 + 240 239 241 2 120.00 445.00 + 229 242 243 2 121.00 685.00 + 229 242 244 2 115.00 610.00 + 243 242 244 2 124.00 730.00 + 242 244 245 2 123.00 415.00 + 242 244 246 2 122.00 700.00 + 245 244 246 2 115.00 460.00 + 244 246 247 2 109.50 520.00 + 244 246 259 2 109.50 520.00 + 247 246 259 2 109.50 520.00 + 246 247 248 2 111.00 530.00 + 247 248 249 2 111.00 530.00 + 248 249 250 2 109.50 520.00 + 249 250 251 2 116.00 465.00 + 249 250 252 2 124.00 730.00 + 251 250 252 2 120.00 390.00 + 250 252 253 2 120.00 670.00 + 250 252 256 2 120.00 670.00 + 253 252 256 2 120.00 670.00 + 252 253 254 2 120.00 390.00 + 252 253 255 2 120.00 390.00 + 254 253 255 2 120.00 445.00 + 252 256 257 2 120.00 390.00 + 252 256 258 2 120.00 390.00 + 257 256 258 2 120.00 445.00 + 246 259 260 2 121.00 685.00 + 246 259 261 2 115.00 610.00 + 260 259 261 2 124.00 730.00 + 259 261 262 2 123.00 415.00 + 259 261 263 2 122.00 700.00 + 262 261 263 2 115.00 460.00 + 261 263 264 2 109.50 520.00 + 261 263 276 2 109.50 520.00 + 264 263 276 2 109.50 520.00 + 263 264 265 2 111.00 530.00 + 264 265 266 2 111.00 530.00 + 265 266 267 2 109.50 520.00 + 266 267 268 2 116.00 465.00 + 266 267 269 2 124.00 730.00 + 268 267 269 2 120.00 390.00 + 267 269 270 2 120.00 670.00 + 267 269 273 2 120.00 670.00 + 270 269 273 2 120.00 670.00 + 269 270 271 2 120.00 390.00 + 269 270 272 2 120.00 390.00 + 271 270 272 2 120.00 445.00 + 269 273 274 2 120.00 390.00 + 269 273 275 2 120.00 390.00 + 274 273 275 2 120.00 445.00 + 263 276 277 2 117.00 635.00 + 263 276 278 2 117.00 635.00 + 277 276 278 2 126.00 770.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 +2 1 5 14 1 0.000 1.885 3 +1 5 6 7 1 0.000 2.96 3 +1 5 14 16 1 0.000 0.5 6 +5 6 7 8 1 0.000 2.96 3 +6 7 8 9 1 0.000 2.96 3 +7 8 9 10 1 0.000 2.96 3 +8 9 10 11 1 0.000 1.885 3 +5 14 16 18 1 180.000 16.75 2 +14 16 18 23 1 180.000 0.5 6 +16 18 19 20 1 0.000 2.96 3 +16 18 23 25 1 0.000 0.5 6 +18 19 20 22 1 0.000 2.96 3 +18 23 25 26 1 180.000 16.75 2 +23 25 26 30 1 180.000 0.5 6 +26 25 29 28 1 180.000 0.5 6 +25 26 27 28 1 0.000 2.96 3 +25 26 30 32 1 0.000 0.5 6 +26 27 28 29 1 0.000 2.96 3 +27 28 29 25 1 0.000 2.96 3 +26 30 32 34 1 180.000 16.75 2 +30 32 34 38 1 180.000 0.5 6 +32 34 35 36 1 0.000 2.96 3 +32 34 38 40 1 0.000 0.5 6 +34 35 36 37 1 0.000 0.63 3 +34 38 40 42 1 180.000 16.75 2 +38 40 42 47 1 180.000 0.5 6 +40 42 43 44 1 0.000 2.96 3 +40 42 47 49 1 0.000 0.5 6 +42 43 44 46 1 0.000 2.96 3 +42 47 49 51 1 180.000 16.75 2 +47 49 51 53 1 180.000 0.5 6 +49 51 53 55 1 0.000 0.5 6 +51 53 55 57 1 180.000 16.75 2 +53 55 57 62 1 180.000 0.5 6 +55 57 58 59 1 0.000 2.96 3 +55 57 62 64 1 0.000 0.5 6 +57 58 59 60 1 0.000 0.63 3 +57 62 64 66 1 180.000 16.75 2 +62 64 66 67 1 180.000 0.5 6 +64 66 67 69 1 0.000 0.5 6 +66 67 69 71 1 180.000 16.75 2 +67 69 71 76 1 180.000 0.5 6 +69 71 72 73 1 0.000 2.96 3 +69 71 76 78 1 0.000 0.5 6 +71 72 73 74 1 0.000 2.96 3 +72 73 74 75 1 0.000 1.465 3 +71 76 78 80 1 180.000 16.75 2 +76 78 80 84 1 180.000 0.5 6 +78 80 81 82 1 0.000 2.96 3 +78 80 84 86 1 0.000 0.5 6 +80 84 86 88 1 180.000 16.75 2 +84 86 88 89 1 180.000 0.5 6 +86 88 89 91 1 0.000 0.5 6 +88 89 91 93 1 180.000 16.75 2 +89 91 93 95 1 180.000 0.5 6 +91 93 95 97 1 0.000 0.5 6 +93 95 97 99 1 180.000 16.75 2 +95 97 99 104 1 180.000 0.5 6 +97 99 100 101 1 0.000 2.96 3 +97 99 104 106 1 0.000 0.5 6 +99 100 101 102 1 0.000 2.96 3 +99 104 106 108 1 180.000 16.75 2 +104 106 108 113 1 180.000 0.5 6 +106 108 109 110 1 0.000 2.96 3 +106 108 113 115 1 0.000 0.5 6 +108 109 110 111 1 0.000 2.96 3 +108 113 115 117 1 180.000 16.75 2 +113 115 117 122 1 180.000 0.5 6 +115 117 118 119 1 0.000 2.96 3 +115 117 122 124 1 0.000 0.5 6 +117 118 119 120 1 0.000 2.96 3 +117 122 124 126 1 180.000 16.75 2 +122 124 126 131 1 180.000 0.5 6 +124 126 127 128 1 0.000 2.96 3 +124 126 131 133 1 0.000 0.5 6 +126 127 128 129 1 0.000 2.96 3 +126 131 133 135 1 180.000 16.75 2 +131 133 135 140 1 180.000 0.5 6 +133 135 136 137 1 0.000 2.96 3 +133 135 140 142 1 0.000 0.5 6 +135 136 137 138 1 0.000 2.96 3 +135 140 142 144 1 180.000 16.75 2 +140 142 144 148 1 180.000 0.5 6 +142 144 145 146 1 0.000 2.96 3 +142 144 148 150 1 0.000 0.5 6 +144 148 150 152 1 180.000 16.75 2 +148 150 152 156 1 180.000 0.5 6 +150 152 153 154 1 0.000 2.96 3 +150 152 156 158 1 0.000 0.5 6 +152 156 158 160 1 180.000 16.75 2 +156 158 160 162 1 180.000 0.5 6 +158 160 162 164 1 0.000 0.5 6 +160 162 164 166 1 180.000 16.75 2 +162 164 166 171 1 180.000 0.5 6 +164 166 167 168 1 0.000 2.96 3 +164 166 171 173 1 0.000 0.5 6 +166 167 168 169 1 0.000 2.96 3 +166 171 173 175 1 180.000 16.75 2 +171 173 175 176 1 180.000 0.5 6 +173 175 176 178 1 0.000 0.5 6 +175 176 178 180 1 180.000 16.75 2 +176 178 180 185 1 180.000 0.5 6 +178 180 181 182 1 0.000 2.96 3 +178 180 185 187 1 0.000 0.5 6 +180 181 182 184 1 0.000 2.96 3 +180 185 187 189 1 180.000 16.75 2 +185 187 189 190 1 180.000 0.5 6 +187 189 190 192 1 0.000 0.5 6 +189 190 192 194 1 180.000 16.75 2 +190 192 194 199 1 180.000 0.5 6 +192 194 195 196 1 0.000 2.96 3 +192 194 199 201 1 0.000 0.5 6 +194 195 196 197 1 0.000 2.96 3 +194 199 201 203 1 180.000 16.75 2 +199 201 203 216 1 180.000 0.5 6 +201 203 204 205 1 0.000 2.96 3 +201 203 216 218 1 0.000 0.5 6 +203 204 205 206 1 0.000 0.5 6 +203 216 218 220 1 180.000 16.75 2 +216 218 220 225 1 180.000 0.5 6 +218 220 221 222 1 0.000 2.96 3 +218 220 225 227 1 0.000 0.5 6 +220 221 222 223 1 0.000 2.96 3 +221 222 223 224 1 0.000 1.465 3 +220 225 227 229 1 180.000 16.75 2 +225 227 229 242 1 180.000 0.5 6 +227 229 230 231 1 0.000 2.96 3 +227 229 242 244 1 0.000 0.5 6 +229 230 231 232 1 0.000 2.96 3 +230 231 232 233 1 0.000 2.96 3 +231 232 233 235 1 180.000 0.5 6 +232 233 235 236 1 180.000 16.75 2 +233 235 236 237 1 180.000 16.75 2 +233 235 239 240 1 180.000 16.75 2 +229 242 244 246 1 180.000 16.75 2 +242 244 246 259 1 180.000 0.5 6 +244 246 247 248 1 0.000 2.96 3 +244 246 259 261 1 0.000 0.5 6 +246 247 248 249 1 0.000 2.96 3 +247 248 249 250 1 0.000 2.96 3 +248 249 250 252 1 180.000 0.5 6 +249 250 252 253 1 180.000 16.75 2 +250 252 253 254 1 180.000 16.75 2 +250 252 256 257 1 180.000 16.75 2 +246 259 261 263 1 180.000 16.75 2 +259 261 263 276 1 180.000 0.5 6 +261 263 264 265 1 0.000 2.96 3 +261 263 276 278 1 0.000 0.5 6 +263 264 265 266 1 0.000 2.96 3 +264 265 266 267 1 0.000 2.96 3 +265 266 267 269 1 180.000 0.5 6 +266 267 269 270 1 180.000 16.75 2 +267 269 270 271 1 180.000 16.75 2 +267 269 273 274 1 180.000 16.75 2 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 +5 1 14 6 2 35.26439 167.423085 +14 5 16 15 2 0.0 83.711545 +16 14 18 17 2 0.0 83.711545 +18 16 23 19 2 35.26439 167.423085 +18 21 20 19 2 35.26439 167.423085 +23 18 25 24 2 0.0 83.711545 +25 23 26 29 2 0.0 83.711545 +26 25 30 27 2 35.26439 167.423085 +30 26 32 31 2 0.0 83.711545 +32 30 34 33 2 0.0 83.711545 +34 32 38 35 2 35.26439 167.423085 +38 34 40 39 2 0.0 83.711545 +40 38 42 41 2 0.0 83.711545 +42 40 47 43 2 35.26439 167.423085 +42 45 44 43 2 35.26439 167.423085 +47 42 49 48 2 0.0 83.711545 +49 47 51 50 2 0.0 83.711545 +51 49 53 52 2 35.26439 167.423085 +53 51 55 54 2 0.0 83.711545 +55 53 57 56 2 0.0 83.711545 +57 55 62 58 2 35.26439 167.423085 +57 61 59 58 2 35.26439 167.423085 +62 57 64 63 2 0.0 83.711545 +64 62 66 65 2 0.0 83.711545 +67 66 69 68 2 0.0 83.711545 +69 67 71 70 2 0.0 83.711545 +71 69 76 72 2 35.26439 167.423085 +76 71 78 77 2 0.0 83.711545 +78 76 80 79 2 0.0 83.711545 +80 78 84 81 2 35.26439 167.423085 +80 82 83 81 2 35.26439 167.423085 +84 80 86 85 2 0.0 83.711545 +86 84 88 87 2 0.0 83.711545 +89 88 91 90 2 0.0 83.711545 +91 89 93 92 2 0.0 83.711545 +93 91 95 94 2 35.26439 167.423085 +95 93 97 96 2 0.0 83.711545 +97 95 99 98 2 0.0 83.711545 +99 97 104 100 2 35.26439 167.423085 +100 102 103 101 2 35.26439 167.423085 +104 99 106 105 2 0.0 83.711545 +106 104 108 107 2 0.0 83.711545 +108 106 113 109 2 35.26439 167.423085 +109 111 112 110 2 35.26439 167.423085 +113 108 115 114 2 0.0 83.711545 +115 113 117 116 2 0.0 83.711545 +117 115 122 118 2 35.26439 167.423085 +118 120 121 119 2 35.26439 167.423085 +122 117 124 123 2 0.0 83.711545 +124 122 126 125 2 0.0 83.711545 +126 124 131 127 2 35.26439 167.423085 +127 129 130 128 2 35.26439 167.423085 +131 126 133 132 2 0.0 83.711545 +133 131 135 134 2 0.0 83.711545 +135 133 140 136 2 35.26439 167.423085 +136 138 139 137 2 35.26439 167.423085 +140 135 142 141 2 0.0 83.711545 +142 140 144 143 2 0.0 83.711545 +144 142 148 145 2 35.26439 167.423085 +144 146 147 145 2 35.26439 167.423085 +148 144 150 149 2 0.0 83.711545 +150 148 152 151 2 0.0 83.711545 +152 150 156 153 2 35.26439 167.423085 +152 154 155 153 2 35.26439 167.423085 +156 152 158 157 2 0.0 83.711545 +158 156 160 159 2 0.0 83.711545 +160 158 162 161 2 35.26439 167.423085 +162 160 164 163 2 0.0 83.711545 +164 162 166 165 2 0.0 83.711545 +166 164 171 167 2 35.26439 167.423085 +167 169 170 168 2 35.26439 167.423085 +171 166 173 172 2 0.0 83.711545 +173 171 175 174 2 0.0 83.711545 +176 175 178 177 2 0.0 83.711545 +178 176 180 179 2 0.0 83.711545 +180 178 185 181 2 35.26439 167.423085 +180 183 182 181 2 35.26439 167.423085 +185 180 187 186 2 0.0 83.711545 +187 185 189 188 2 0.0 83.711545 +190 189 192 191 2 0.0 83.711545 +192 190 194 193 2 0.0 83.711545 +194 192 199 195 2 35.26439 167.423085 +195 197 198 196 2 35.26439 167.423085 +199 194 201 200 2 0.0 83.711545 +201 199 203 202 2 0.0 83.711545 +203 201 216 204 2 35.26439 167.423085 +204 208 206 205 2 0.0 83.711545 +205 206 210 214 2 0.0 83.711545 +205 208 212 214 2 0.0 83.711545 +206 205 210 207 2 0.0 83.711545 +206 205 208 212 2 0.0 83.711545 +206 210 214 212 2 0.0 83.711545 +208 205 212 209 2 0.0 83.711545 +208 205 206 210 2 0.0 83.711545 +208 212 214 210 2 0.0 83.711545 +210 214 206 211 2 0.0 83.711545 +212 214 208 213 2 0.0 83.711545 +214 210 212 215 2 0.0 83.711545 +216 203 218 217 2 0.0 83.711545 +218 216 220 219 2 0.0 83.711545 +220 218 225 221 2 35.26439 167.423085 +225 220 227 226 2 0.0 83.711545 +227 225 229 228 2 0.0 83.711545 +229 227 242 230 2 35.26439 167.423085 +233 232 235 234 2 0.0 83.711545 +233 239 236 235 2 0.0 83.711545 +235 238 237 236 2 0.0 83.711545 +235 241 240 239 2 0.0 83.711545 +242 229 244 243 2 0.0 83.711545 +244 242 246 245 2 0.0 83.711545 +246 244 259 247 2 35.26439 167.423085 +250 249 252 251 2 0.0 83.711545 +250 256 253 252 2 0.0 83.711545 +252 255 254 253 2 0.0 83.711545 +252 258 257 256 2 0.0 83.711545 +259 246 261 260 2 0.0 83.711545 +261 259 263 262 2 0.0 83.711545 +263 261 276 264 2 35.26439 167.423085 +267 266 269 268 2 0.0 83.711545 +267 273 270 269 2 0.0 83.711545 +269 272 271 270 2 0.0 83.711545 +269 275 274 273 2 0.0 83.711545 +276 263 278 277 2 0.0 83.711545 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + + +; Include water topology +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass +1 OW_ 1 SOL OW 1 -0.579828 15.99940 +2 H_ 1 SOL HW1 1 0.289914 1.00800 +3 H_ 1 SOL HW2 1 0.289914 1.00800 + +[ settles ] +; OW funct doh dhh +1 1 0.1 0.16330 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 + + +; Include topology for ions +[ moleculetype ] +; molname nrexcl +CU1 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU1+ 1 CU1 CU 1 1 63.54600 + +[ moleculetype ] +; molname nrexcl +CU 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU2+ 1 CU CU 1 2 63.54600 + +[ moleculetype ] +; molname nrexcl +ZN 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 ZN2+ 1 ZN ZN 1 2 65.37000 + +[ moleculetype ] +; molname nrexcl +MG 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 MG2+ 1 MG MG 1 2 24.30500 + +[ moleculetype ] +; molname nrexcl +CA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CA2+ 1 CA CA 1 2 40.08000 + +[ moleculetype ] +; molname nrexcl +NA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 NA+_ 1 NA NA 1 0.707107 22.9898 + +[ moleculetype ] +; molname nrexcl +CL 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CL-_ 1 CL CL 1 -0.707107 35.45300 + +[ system ] +; Name +Protein + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +Protein_chain_B 1 + +POPC 142 +PIP2 1 +SOL 6596 +NA 37 +CL 40 diff --git a/regtest/basic/rt-hrex-3/processed.top b/regtest/basic/rt-hrex-3/processed.top new file mode 100644 index 000000000..1e0224ab3 --- /dev/null +++ b/regtest/basic/rt-hrex-3/processed.top @@ -0,0 +1,14797 @@ +; +; File 'protein.top' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a standalone topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +; Include forcefield parameters + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 1 no 1.0 1.0 + +[ atomtypes ] +;name at.num mass charge ptype c6 c12 + O 8 0.000 0.000 A 0.0022619536 1e-06 + OM 8 0.000 0.000 A 0.0022619536 7.4149321e-07 + OA 8 0.000 0.000 A 0.0022619536 1.505529e-06 + OE 8 0.000 0.000 A 0.0022619536 1.21e-06 + OW 8 0.000 0.000 A 0.0026173456 2.634129e-06 + N 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NT 7 0.000 0.000 A 0.0024364096 5.0625e-06 + NL 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NR 7 0.000 0.000 A 0.0024364096 3.389281e-06 + NZ 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NE 7 0.000 0.000 A 0.0024364096 2.319529e-06 + C 6 0.000 0.000 A 0.0023406244 4.937284e-06 + CH0 6 0.000 0.000 A 0.0023970816 0.0002053489 + CH1 6 0.000 0.000 A 0.00606841 9.70225e-05 + CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05 + CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05 + CH4 6 0.000 0.000 A 0.01317904 3.4363044e-05 + CH2r 6 0.000 0.000 A 0.0073342096 2.8058209e-05 + CR1 6 0.000 0.000 A 0.0055130625 1.5116544e-05 + HC 1 0.000 0.000 A 8.464e-05 1.5129e-08 + H 1 0.000 0.000 A 0 0 + DUM 0 0.000 0.000 A 0 0 + S 16 0.000 0.000 A 0.0099840064 1.3075456e-05 + CU1+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 + CU2+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 + FE 26 0.000 0.000 A 0 0 + ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09 + MG2+ 12 0.000 0.000 A 6.52864e-05 3.4082244e-09 + CA2+ 20 0.000 0.000 A 0.00100489 4.9801249e-07 + P 15 0.000 0.000 A 0.01473796 2.2193521e-05 + AR 18 0.000 0.000 A 0.0062647225 9.847044e-06 + F 9 0.000 0.000 A 0.0011778624 7.6073284e-07 + CL 17 0.000 0.000 A 0.0087647044 1.5295921e-05 + BR 35 0.000 0.000 A 0.02765569 6.5480464e-05 + CMet 6 0.000 0.000 A 0.0088755241 1.936e-05 + OMet 8 0.000 0.000 A 0.0022619536 2.325625e-06 + NA+ 11 0.000 0.000 A 7.2063121e-05 2.1025e-08 + CL- 17 0.000 0.000 A 0.01380625 0.0001069156 + CChl 6 0.000 0.000 A 0.0026308693 4.064256e-06 +CLChl 17 0.000 0.000 A 0.0083066819 1.3764842e-05 + HChl 1 0.000 0.000 A 3.76996e-05 4.2999495e-09 +SDmso 16 0.000 0.000 A 0.010561673 2.149806e-05 +CDmso 6 0.000 0.000 A 0.0096138025 2.6646244e-05 +ODmso 8 0.000 0.000 A 0.0022707131 7.5144626e-07 + CCl4 6 0.000 0.000 A 0.0026308693 7.5999462e-06 +CLCl4 17 0.000 0.000 A 0.0076040144 1.2767758e-05 + FTFE 9 0.000 0.000 A 0.0011778624 1e-06 + CTFE 6 0.000 0.000 A 0.0023406244 3.374569e-06 +CHTFE 6 0.000 0.000 A 0.0071048041 2.5775929e-05 + OTFE 8 0.000 0.000 A 0.0022619536 1.505529e-06 +CUrea 6 0.000 0.000 A 0.0048868488 1.3589545e-05 +OUrea 8 0.000 0.000 A 0.0023639044 1.5898688e-06 +NUrea 7 0.000 0.000 A 0.0033527574 3.9509513e-06 + SI 14 0.000 0.000 A 0.01473796 2.2193521e-05 + MNH3 0 0.000 0.000 A 0.0 0.0 + MW 0 0.000 0.000 D 0.0 0.0 + +[ nonbond_params ] +; i j func c6 c12 + OM O 1 0.0022619536 8.611e-07 + OA O 1 0.0022619536 1.38651e-06 + OA OM 1 0.0022619536 2.258907e-06 + OE O 1 0.0022619536 1.1e-06 + OE OM 1 0.0022619536 9.4721e-07 + OE OA 1 0.0022619536 1.505529e-06 + OW O 1 0.0024331696 1.83399e-06 + OW OM 1 0.0024331696 2.987943e-06 + OW OA 1 0.0024331696 1.991421e-06 + OW OE 1 0.0024331696 1.991421e-06 + N O 1 0.0023475616 2.19559e-06 + N OM 1 0.0023475616 3.577063e-06 + N OA 1 0.0023475616 2.384061e-06 + N OE 1 0.0023475616 2.384061e-06 + N OW 1 0.0025252576 3.153489e-06 + NT O 1 0.0023475616 2.5425e-06 + NT OM 1 0.0023475616 4.14225e-06 + NT OA 1 0.0023475616 2.76075e-06 + NT OE 1 0.0023475616 2.76075e-06 + NT OW 1 0.0025252576 3.65175e-06 + NT N 1 0.0024364096 4.37175e-06 + NL O 1 0.0023475616 3.46684e-06 + NL OM 1 0.0023475616 9.412624e-06 + NL OA 1 0.0023475616 3.764436e-06 + NL OE 1 0.0023475616 3.764436e-06 + NL OW 1 0.0025252576 4.979364e-06 + NL N 1 0.0024364096 2.319529e-06 + NL NT 1 0.0024364096 6.903e-06 + NR O 1 0.0023475616 2.08033e-06 + NR OM 1 0.0023475616 3.389281e-06 + NR OA 1 0.0023475616 2.258907e-06 + NR OE 1 0.0023475616 2.258907e-06 + NR OW 1 0.0025252576 2.987943e-06 + NR N 1 0.0024364096 3.577063e-06 + NR NT 1 0.0024364096 4.14225e-06 + NR NL 1 0.0024364096 5.648188e-06 + NZ O 1 0.0023475616 2.42724e-06 + NZ OM 1 0.0023475616 6.590064e-06 + NZ OA 1 0.0023475616 2.635596e-06 + NZ OE 1 0.0023475616 2.635596e-06 + NZ OW 1 0.0025252576 3.486204e-06 + NZ N 1 0.0024364096 2.319529e-06 + NZ NT 1 0.0024364096 4.833e-06 + NZ NL 1 0.0024364096 2.319529e-06 + NZ NR 1 0.0024364096 3.954468e-06 + NE O 1 0.0023475616 2.24192e-06 + NE OM 1 0.0023475616 6.086912e-06 + NE OA 1 0.0023475616 2.434368e-06 + NE OE 1 0.0023475616 2.434368e-06 + NE OW 1 0.0025252576 3.220032e-06 + NE N 1 0.0024364096 2.319529e-06 + NE NT 1 0.0024364096 4.464e-06 + NE NL 1 0.0024364096 2.319529e-06 + NE NR 1 0.0024364096 3.652544e-06 + NE NZ 1 0.0024364096 2.319529e-06 + C O 1 0.0023009528 2.222e-06 + C OM 1 0.0023009528 1.9133642e-06 + C OA 1 0.0023009528 2.4442e-06 + C OE 1 0.0023009528 2.4442e-06 + C OW 1 0.0024751208 3.606306e-06 + C N 1 0.0023880368 3.384106e-06 + C NT 1 0.0023880368 3.384106e-06 + C NL 1 0.0023880368 3.384106e-06 + C NR 1 0.0023880368 3.384106e-06 + C NZ 1 0.0023880368 3.384106e-06 + C NE 1 0.0023880368 3.384106e-06 + CH0 O 1 0.0023285376 1.433e-05 + CH0 OM 1 0.0023285376 1.2339563e-05 + CH0 OA 1 0.0023285376 1.5763e-05 + CH0 OE 1 0.0023285376 1.5763e-05 + CH0 OW 1 0.0025047936 2.325759e-05 + CH0 N 1 0.0024166656 2.182459e-05 + CH0 NT 1 0.0024166656 2.182459e-05 + CH0 NL 1 0.0024166656 2.182459e-05 + CH0 NR 1 0.0024166656 2.182459e-05 + CH0 NZ 1 0.0024166656 2.182459e-05 + CH0 NE 1 0.0024166656 2.182459e-05 + CH0 C 1 0.0023686848 3.184126e-05 + CH1 O 1 0.003704924 9.85e-06 + CH1 OM 1 0.003704924 8.481835e-06 + CH1 OA 1 0.003704924 1.0835e-05 + CH1 OE 1 0.003704924 1.0835e-05 + CH1 OW 1 0.003985364 1.598655e-05 + CH1 N 1 0.003845144 1.500155e-05 + CH1 NT 1 0.003845144 1.500155e-05 + CH1 NL 1 0.003845144 1.500155e-05 + CH1 NR 1 0.003845144 1.500155e-05 + CH1 NZ 1 0.003845144 1.500155e-05 + CH1 NE 1 0.003845144 1.500155e-05 + CH1 C 1 0.003768802 2.18867e-05 + CH1 CH0 1 0.003813984 0.0001411505 + CH2 O 1 0.0041101352 5.828e-06 + CH2 OM 1 0.0041101352 5.0184908e-06 + CH2 OA 1 0.0041101352 6.4108e-06 + CH2 OE 1 0.0041101352 6.4108e-06 + CH2 OW 1 0.0044212472 9.458844e-06 + CH2 N 1 0.0042656912 8.876044e-06 + CH2 NT 1 0.0042656912 8.876044e-06 + CH2 NL 1 0.0042656912 8.876044e-06 + CH2 NR 1 0.0042656912 8.876044e-06 + CH2 NZ 1 0.0042656912 8.876044e-06 + CH2 NE 1 0.0042656912 8.876044e-06 + CH2 C 1 0.0041809996 1.2949816e-05 + CH2 CH0 1 0.0042311232 8.351524e-05 + CH2 CH1 1 0.006732118 5.74058e-05 + CH3 O 1 0.004663258 5.162e-06 + CH3 OM 1 0.004663258 4.4449982e-06 + CH3 OA 1 0.004663258 5.6782e-06 + CH3 OE 1 0.004663258 5.6782e-06 + CH3 OW 1 0.005016238 8.377926e-06 + CH3 N 1 0.004839748 7.861726e-06 + CH3 NT 1 0.004839748 7.861726e-06 + CH3 NL 1 0.004839748 7.861726e-06 + CH3 NR 1 0.004839748 7.861726e-06 + CH3 NZ 1 0.004839748 7.861726e-06 + CH3 NE 1 0.004839748 7.861726e-06 + CH3 C 1 0.004743659 1.1469964e-05 + CH3 CH0 1 0.004800528 7.397146e-05 + CH3 CH1 1 0.007638095 5.08457e-05 + CH3 CH2 1 0.008473481 3.0084136e-05 + CH4 O 1 0.005459888 5.862e-06 + CH4 OM 1 0.005459888 5.0477682e-06 + CH4 OA 1 0.005459888 6.4482e-06 + CH4 OE 1 0.005459888 6.4482e-06 + CH4 OW 1 0.005873168 9.514026e-06 + CH4 N 1 0.005666528 8.927826e-06 + CH4 NT 1 0.005666528 8.927826e-06 + CH4 NL 1 0.005666528 8.927826e-06 + CH4 NR 1 0.005666528 8.927826e-06 + CH4 NZ 1 0.005666528 8.927826e-06 + CH4 NE 1 0.005666528 8.927826e-06 + CH4 C 1 0.005554024 1.3025364e-05 + CH4 CH0 1 0.005620608 8.400246e-05 + CH4 CH1 1 0.00894292 5.77407e-05 + CH4 CH2 1 0.009921016 3.4163736e-05 + CH4 CH3 1 0.01125614 3.0259644e-05 + CH2r O 1 0.0040730384 5.297e-06 + CH2r OM 1 0.0040730384 4.5612467e-06 + CH2r OA 1 0.0040730384 5.8267e-06 + CH2r OE 1 0.0040730384 5.8267e-06 + CH2r OW 1 0.0043813424 8.597031e-06 + CH2r N 1 0.0042271904 8.067331e-06 + CH2r NT 1 0.0042271904 8.067331e-06 + CH2r NL 1 0.0042271904 8.067331e-06 + CH2r NR 1 0.0042271904 8.067331e-06 + CH2r NZ 1 0.0042271904 8.067331e-06 + CH2r NE 1 0.0042271904 8.067331e-06 + CH2r C 1 0.0041432632 1.1769934e-05 + CH2r CH0 1 0.0041929344 7.590601e-05 + CH2r CH1 1 0.006671356 5.217545e-05 + CH2r CH2 1 0.0074010088 3.0870916e-05 + CH2r CH3 1 0.008397002 2.7343114e-05 + CH2r CH4 1 0.009831472 3.1051014e-05 + CR1 O 1 0.00353133 3.888e-06 + CR1 OM 1 0.00353133 3.3479568e-06 + CR1 OA 1 0.00353133 4.2768e-06 + CR1 OE 1 0.00353133 4.2768e-06 + CR1 OW 1 0.00379863 6.310224e-06 + CR1 N 1 0.00366498 5.921424e-06 + CR1 NT 1 0.00366498 5.921424e-06 + CR1 NL 1 0.00366498 5.921424e-06 + CR1 NR 1 0.00366498 5.921424e-06 + CR1 NZ 1 0.00366498 5.921424e-06 + CR1 NE 1 0.00366498 5.921424e-06 + CR1 C 1 0.003592215 8.639136e-06 + CR1 CH0 1 0.00363528 5.571504e-05 + CR1 CH1 1 0.005784075 3.82968e-05 + CR1 CH2 1 0.006416685 2.2659264e-05 + CR1 CH3 1 0.0072802125 2.0069856e-05 + CR1 CH4 1 0.0085239 2.2791456e-05 + CR1 CH2r 1 0.00635877 2.0594736e-05 + HC O 1 0.000437552 1.23e-07 + HC OM 1 0.000437552 1.059153e-07 + HC OA 1 0.000437552 1.353e-07 + HC OE 1 0.000437552 1.353e-07 + HC OW 1 0.000470672 1.99629e-07 + HC N 1 0.000454112 1.87329e-07 + HC NT 1 0.000454112 1.87329e-07 + HC NL 1 0.000454112 1.87329e-07 + HC NR 1 0.000454112 1.87329e-07 + HC NZ 1 0.000454112 1.87329e-07 + HC NE 1 0.000454112 1.87329e-07 + HC C 1 0.000445096 2.73306e-07 + HC CH0 1 0.000450432 1.76259e-06 + HC CH1 1 0.00071668 1.21155e-06 + HC CH2 1 0.000795064 7.16844e-07 + HC CH3 1 0.00090206 6.34926e-07 + HC CH4 1 0.00105616 7.21026e-07 + HC CH2r 1 0.000787888 6.51531e-07 + HC CR1 1 0.0006831 4.78224e-07 + H O 1 0 0 + H OM 1 0 0 + H OA 1 0 0 + H OE 1 0 0 + H OW 1 0 0 + H N 1 0 0 + H NT 1 0 0 + H NL 1 0 0 + H NR 1 0 0 + H NZ 1 0 0 + H NE 1 0 0 + H C 1 0 0 + H CH0 1 0 0 + H CH1 1 0 0 + H CH2 1 0 0 + H CH3 1 0 0 + H CH4 1 0 0 + H CH2r 1 0 0 + H CR1 1 0 0 + H HC 1 0 0 + DUM O 1 0 0 + DUM OM 1 0 0 + DUM OA 1 0 0 + DUM OE 1 0 0 + DUM OW 1 0 0 + DUM N 1 0 0 + DUM NT 1 0 0 + DUM NL 1 0 0 + DUM NR 1 0 0 + DUM NZ 1 0 0 + DUM NE 1 0 0 + DUM C 1 0 0 + DUM CH0 1 0 0 + DUM CH1 1 0 0 + DUM CH2 1 0 0 + DUM CH3 1 0 0 + DUM CH4 1 0 0 + DUM CH2r 1 0 0 + DUM CR1 1 0 0 + DUM HC 1 0 0 + DUM H 1 0 0 + S O 1 0.0047521952 3.616e-06 + S OM 1 0.0047521952 3.1137376e-06 + S OA 1 0.0047521952 3.9776e-06 + S OE 1 0.0047521952 3.9776e-06 + S OW 1 0.0051119072 5.868768e-06 + S N 1 0.0049320512 5.507168e-06 + S NT 1 0.0049320512 5.507168e-06 + S NL 1 0.0049320512 5.507168e-06 + S NR 1 0.0049320512 5.507168e-06 + S NZ 1 0.0049320512 5.507168e-06 + S NE 1 0.0049320512 5.507168e-06 + S C 1 0.0048341296 8.034752e-06 + S CH0 1 0.0048920832 5.181728e-05 + S CH1 1 0.007783768 3.56176e-05 + S CH2 1 0.0086350864 2.1074048e-05 + S CH3 1 0.009797156 1.8665792e-05 + S CH4 1 0.011470816 2.1196992e-05 + S CH2r 1 0.0085571488 1.9153952e-05 + S CR1 1 0.00741906 1.4059008e-05 + S HC 1 0.000919264 4.44768e-07 + S H 1 0 0 + S DUM 1 0 0 + CU1+ O 1 0.000972602 2.5425e-07 + CU1+ OM 1 0.000972602 6.903e-07 + CU1+ OA 1 0.000972602 2.76075e-07 + CU1+ OE 1 0.000972602 2.76075e-07 + CU1+ OW 1 0.001046222 3.65175e-07 + CU1+ N 1 0.001009412 1.0903157e-07 + CU1+ NT 1 0.001009412 1.0903157e-07 + CU1+ NL 1 0.001009412 1.0903157e-07 + CU1+ NR 1 0.001009412 4.14225e-07 + CU1+ NZ 1 0.001009412 1.0903157e-07 + CU1+ NE 1 0.001009412 1.0903157e-07 + CU1+ C 1 0.000989371 1.5907298e-07 + CU1+ CH0 1 0.001001232 1.0258847e-06 + CU1+ CH1 1 0.001593055 7.051615e-07 + CU1+ CH2 1 0.001767289 4.1722652e-07 + CU1+ CH3 1 0.0020051225 3.6954758e-07 + CU1+ CH4 1 0.00234766 4.1966058e-07 + CU1+ CH2r 1 0.001751338 3.7921223e-07 + CU1+ CR1 1 0.0015184125 2.7834192e-07 + CU1+ HC 1 0.00018814 8.80557e-09 + CU1+ H 1 0 0 + CU1+ DUM 1 0 0 + CU1+ S 1 0.002043364 2.5886944e-07 + CU2+ O 1 0.000972602 4.62283e-07 + CU2+ OM 1 0.000972602 1.2551188e-06 + CU2+ OA 1 0.000972602 5.019657e-07 + CU2+ OE 1 0.000972602 5.019657e-07 + CU2+ OW 1 0.001046222 6.639693e-07 + CU2+ N 1 0.001009412 1.0903157e-07 + CU2+ NT 1 0.001009412 1.0903157e-07 + CU2+ NL 1 0.001009412 1.0903157e-07 + CU2+ NR 1 0.001009412 7.531531e-07 + CU2+ NZ 1 0.001009412 1.0903157e-07 + CU2+ NE 1 0.001009412 1.0903157e-07 + CU2+ C 1 0.000989371 1.5907298e-07 + CU2+ CH0 1 0.001001232 1.0258847e-06 + CU2+ CH1 1 0.001593055 7.051615e-07 + CU2+ CH2 1 0.001767289 4.1722652e-07 + CU2+ CH3 1 0.0020051225 3.6954758e-07 + CU2+ CH4 1 0.00234766 4.1966058e-07 + CU2+ CH2r 1 0.001751338 3.7921223e-07 + CU2+ CR1 1 0.0015184125 2.7834192e-07 + CU2+ HC 1 0.00018814 8.80557e-09 + CU2+ H 1 0 0 + CU2+ DUM 1 0 0 + CU2+ S 1 0.002043364 2.5886944e-07 + CU2+ CU1+ 1 0.0004182025 5.1251281e-09 + FE O 1 0 0 + FE OM 1 0 0 + FE OA 1 0 0 + FE OE 1 0 0 + FE OW 1 0 0 + FE N 1 0 0 + FE NT 1 0 0 + FE NL 1 0 0 + FE NR 1 0 0 + FE NZ 1 0 0 + FE NE 1 0 0 + FE C 1 0 0 + FE CH0 1 0 0 + FE CH1 1 0 0 + FE CH2 1 0 0 + FE CH3 1 0 0 + FE CH4 1 0 0 + FE CH2r 1 0 0 + FE CR1 1 0 0 + FE HC 1 0 0 + FE H 1 0 0 + FE DUM 1 0 0 + FE S 1 0 0 + FE CU1+ 1 0 0 + FE CU2+ 1 0 0 + ZN2+ O 1 0.000972602 1.097908e-07 + ZN2+ OM 1 0.000972602 2.9808688e-07 + ZN2+ OA 1 0.000972602 1.1921532e-07 + ZN2+ OE 1 0.000972602 1.1921532e-07 + ZN2+ OW 1 0.001046222 1.5769068e-07 + ZN2+ N 1 0.001009412 1.4797468e-07 + ZN2+ NT 1 0.001009412 1.4797468e-07 + ZN2+ NL 1 0.001009412 1.4797468e-07 + ZN2+ NR 1 0.001009412 1.7887156e-07 + ZN2+ NZ 1 0.001009412 1.4797468e-07 + ZN2+ NE 1 0.001009412 1.4797468e-07 + ZN2+ C 1 0.000989371 2.1588952e-07 + ZN2+ CH0 1 0.001001232 1.3923028e-06 + ZN2+ CH1 1 0.001593055 9.57026e-07 + ZN2+ CH2 1 0.001767289 5.6624848e-07 + ZN2+ CH3 1 0.0020051225 5.0153992e-07 + ZN2+ CH4 1 0.00234766 5.6955192e-07 + ZN2+ CH2r 1 0.001751338 5.1465652e-07 + ZN2+ CR1 1 0.0015184125 3.7775808e-07 + ZN2+ HC 1 0.00018814 1.195068e-08 + ZN2+ H 1 0 0 + ZN2+ DUM 1 0 0 + ZN2+ S 1 0.002043364 3.5133056e-07 + ZN2+ CU1+ 1 0.0004182025 6.9556844e-09 + ZN2+ CU2+ 1 0.0004182025 6.9556844e-09 + ZN2+ FE 1 0 0 + MG2+ O 1 0.0003842848 6.59694e-08 + MG2+ OM 1 0.0003842848 1.7910984e-07 + MG2+ OA 1 0.0003842848 7.163226e-08 + MG2+ OE 1 0.0003842848 7.163226e-08 + MG2+ OW 1 0.0004133728 9.475074e-08 + MG2+ N 1 0.0003988288 8.891274e-08 + MG2+ NT 1 0.0003988288 8.891274e-08 + MG2+ NL 1 0.0003988288 8.891274e-08 + MG2+ NR 1 0.0003988288 1.0747758e-07 + MG2+ NZ 1 0.0003988288 8.891274e-08 + MG2+ NE 1 0.0003988288 8.891274e-08 + MG2+ C 1 0.0003909104 1.2972036e-07 + MG2+ CH0 1 0.0003955968 8.365854e-07 + MG2+ CH1 1 0.000629432 5.75043e-07 + MG2+ CH2 1 0.0006982736 3.4023864e-07 + MG2+ CH3 1 0.000792244 3.0135756e-07 + MG2+ CH4 1 0.000927584 3.4222356e-07 + MG2+ CH2r 1 0.0006919712 3.0923886e-07 + MG2+ CR1 1 0.00059994 2.2698144e-07 + MG2+ HC 1 7.4336e-05 7.18074e-09 + MG2+ H 1 0 0 + MG2+ DUM 1 0 0 + MG2+ S 1 0.0008073536 2.1110208e-07 + MG2+ CU1+ 1 0.000165236 4.1794242e-09 + MG2+ CU2+ 1 0.000165236 4.1794242e-09 + MG2+ FE 1 0 0 + MG2+ ZN2+ 1 0.000165236 5.6722008e-09 + CA2+ O 1 0.001507652 7.97441e-07 + CA2+ OM 1 0.001507652 2.1650876e-06 + CA2+ OA 1 0.001507652 8.658939e-07 + CA2+ OE 1 0.001507652 8.658939e-07 + CA2+ OW 1 0.001621772 1.1453511e-06 + CA2+ N 1 0.001564712 1.0747811e-06 + CA2+ NT 1 0.001564712 1.0747811e-06 + CA2+ NL 1 0.001564712 1.0747811e-06 + CA2+ NR 1 0.001564712 1.2991937e-06 + CA2+ NZ 1 0.001564712 1.0747811e-06 + CA2+ NE 1 0.001564712 1.0747811e-06 + CA2+ C 1 0.001533646 1.5680654e-06 + CA2+ CH0 1 0.001552032 1.0112681e-05 + CA2+ CH1 1 0.00246943 6.951145e-06 + CA2+ CH2 1 0.002739514 4.1128196e-06 + CA2+ CH3 1 0.003108185 3.6428234e-06 + CA2+ CH4 1 0.00363916 4.1368134e-06 + CA2+ CH2r 1 0.002714788 3.7380929e-06 + CA2+ CR1 1 0.002353725 2.7437616e-06 + CA2+ HC 1 0.00029164 8.68011e-08 + CA2+ H 1 0 0 + CA2+ DUM 1 0 0 + CA2+ S 1 0.003167464 2.5518112e-06 + CA2+ CU1+ 1 0.000648265 5.0521063e-08 + CA2+ CU2+ 1 0.000648265 5.0521063e-08 + CA2+ FE 1 0 0 + CA2+ ZN2+ 1 0.000648265 6.8565812e-08 + CA2+ MG2+ 1 0.000256136 4.1198766e-08 + P O 1 0.005773784 5.32343e-06 + P OM 1 0.005773784 1.4453348e-05 + P OA 1 0.005773784 5.780397e-06 + P OE 1 0.005773784 5.780397e-06 + P OW 1 0.006210824 7.645953e-06 + P N 1 0.005992304 7.174853e-06 + P NT 1 0.005992304 7.174853e-06 + P NL 1 0.005992304 7.174853e-06 + P NR 1 0.005992304 8.672951e-06 + P NZ 1 0.005992304 7.174853e-06 + P NE 1 0.005992304 7.174853e-06 + P C 1 0.005873332 1.0467842e-05 + P CH0 1 0.005943744 6.750863e-05 + P CH1 1 0.00945706 4.640335e-05 + P CH2 1 0.010491388 2.7455708e-05 + P CH3 1 0.01190327 2.4318182e-05 + P CH4 1 0.01393672 2.7615882e-05 + P CH2r 1 0.010396696 2.4954167e-05 + P CR1 1 0.00901395 1.8316368e-05 + P HC 1 0.00111688 5.79453e-07 + P H 1 0 0 + P DUM 1 0 0 + P S 1 0.012130288 1.7034976e-05 + P CU1+ 1 0.00248263 3.3726049e-07 + P CU2+ 1 0.00248263 3.3726049e-07 + P FE 1 0 0 + P ZN2+ 1 0.00248263 4.5772076e-07 + P MG2+ 1 0.000980912 2.7502818e-07 + P CA2+ 1 0.00384838 3.3245527e-06 + AR O 1 0.003764374 3.138e-06 + AR OM 1 0.003764374 2.7021318e-06 + AR OA 1 0.003764374 3.4518e-06 + AR OE 1 0.003764374 3.4518e-06 + AR OW 1 0.004049314 5.092974e-06 + AR N 1 0.003906844 4.779174e-06 + AR NT 1 0.003906844 4.779174e-06 + AR NL 1 0.003906844 4.779174e-06 + AR NR 1 0.003906844 4.779174e-06 + AR NZ 1 0.003906844 4.779174e-06 + AR NE 1 0.003906844 4.779174e-06 + AR C 1 0.003829277 6.972636e-06 + AR CH0 1 0.003875184 4.496754e-05 + AR CH1 1 0.006165785 3.09093e-05 + AR CH2 1 0.006840143 1.8288264e-05 + AR CH3 1 0.0077606575 1.6198356e-05 + AR CH4 1 0.00908642 1.8394956e-05 + AR CH2r 1 0.006778406 1.6621986e-05 + AR CR1 1 0.0058768875 1.2200544e-05 + AR HC 1 0.00072818 3.85974e-07 + AR H 1 0 0 + AR DUM 1 0 0 + AR S 1 0.007908668 1.1347008e-05 + AR CU1+ 1 0.0016186175 2.2464942e-07 + AR CU2+ 1 0.0016186175 2.2464942e-07 + AR FE 1 0 0 + AR ZN2+ 1 0.0016186175 3.0488808e-07 + AR MG2+ 1 0.000639532 1.8319644e-07 + AR CA2+ 1 0.002509055 2.2144866e-06 + AR P 1 0.00960881 1.4783118e-05 + F O 1 0.0016322592 8.722e-07 + F OM 1 0.0016322592 7.5105142e-07 + F OA 1 0.0016322592 1.505529e-06 + F OE 1 0.0016322592 9.5942e-07 + F OW 1 0.0017558112 1.991421e-06 + F N 1 0.0016940352 2.384061e-06 + F NT 1 0.0016940352 2.76075e-06 + F NL 1 0.0016940352 3.764436e-06 + F NR 1 0.0016940352 2.258907e-06 + F NZ 1 0.0016940352 2.635596e-06 + F NE 1 0.0016940352 2.434368e-06 + F C 1 0.0016604016 1.9380284e-06 + F CH0 1 0.0016803072 1.2498626e-05 + F CH1 1 0.002673528 8.59117e-06 + F CH2 1 0.0029659344 5.0831816e-06 + F CH3 1 0.003365076 4.5022964e-06 + F CH4 1 0.003939936 5.1128364e-06 + F CH2r 1 0.0029391648 4.6200434e-06 + F CR1 1 0.00254826 3.3911136e-06 + F HC 1 0.000315744 1.072806e-07 + F H 1 0 0 + F DUM 1 0 0 + F S 1 0.0034292544 3.1538752e-06 + F CU1+ 1 0.000701844 2.76075e-07 + F CU2+ 1 0.000701844 5.019657e-07 + F FE 1 0 0 + F ZN2+ 1 0.000701844 1.1921532e-07 + F MG2+ 1 0.0002773056 7.163226e-08 + F CA2+ 1 0.001087944 8.658939e-07 + F P 1 0.004166448 5.780397e-06 + F AR 1 0.002716428 2.7369636e-06 + CL O 1 0.0044525672 3.911e-06 + CL OM 1 0.0044525672 3.3677621e-06 + CL OA 1 0.0044525672 4.798797e-06 + CL OE 1 0.0044525672 4.3021e-06 + CL OW 1 0.0047895992 6.347553e-06 + CL N 1 0.0046210832 7.599073e-06 + CL NT 1 0.0046210832 8.79975e-06 + CL NL 1 0.0046210832 1.1998948e-05 + CL NR 1 0.0046210832 7.200151e-06 + CL NZ 1 0.0046210832 8.400828e-06 + CL NE 1 0.0046210832 7.759424e-06 + CL C 1 0.0045293356 8.690242e-06 + CL CH0 1 0.0045836352 5.604463e-05 + CL CH1 1 0.007292998 3.852335e-05 + CL CH2 1 0.0080906404 2.2793308e-05 + CL CH3 1 0.009179441 2.0188582e-05 + CL CH4 1 0.010747576 2.2926282e-05 + CL CH2r 1 0.0080176168 2.0716567e-05 + CL CR1 1 0.006951285 1.5205968e-05 + CL HC 1 0.000861304 4.81053e-07 + CL H 1 0 0 + CL DUM 1 0 0 + CL S 1 0.0093545104 1.4142176e-05 + CL CU1+ 1 0.001914529 8.79975e-07 + CL CU2+ 1 0.001914529 1.5999901e-06 + CL FE 1 0 0 + CL ZN2+ 1 0.001914529 3.7999276e-07 + CL MG2+ 1 0.0007564496 2.2832418e-07 + CL CA2+ 1 0.002967754 2.7599927e-06 + CL P 1 0.011365468 1.8424721e-05 + CL AR 1 0.007410023 1.2272718e-05 + CL F 1 0.0032130384 3.4111742e-06 + BR O 1 0.007909228 8.092e-06 + BR OM 1 0.007909228 6.9680212e-06 + BR OA 1 0.007909228 9.928884e-06 + BR OE 1 0.007909228 8.9012e-06 + BR OW 1 0.008507908 1.3133316e-05 + BR N 1 0.008208568 1.5722756e-05 + BR NT 1 0.008208568 1.8207e-05 + BR NL 1 0.008208568 2.4826256e-05 + BR NR 1 0.008208568 1.4897372e-05 + BR NZ 1 0.008208568 1.7381616e-05 + BR NE 1 0.008208568 1.6054528e-05 + BR C 1 0.008045594 1.7980424e-05 + BR CH0 1 0.008142048 0.00011595836 + BR CH1 1 0.01295477 7.97062e-05 + BR CH2 1 0.014371646 4.7160176e-05 + BR CH3 1 0.016305715 4.1770904e-05 + BR CH4 1 0.01909124 4.7435304e-05 + BR CH2r 1 0.014241932 4.2863324e-05 + BR CR1 1 0.012347775 3.1461696e-05 + BR HC 1 0.00152996 9.95316e-07 + BR H 1 0 0 + BR DUM 1 0 0 + BR S 1 0.016616696 2.9260672e-05 + BR CU1+ 1 0.003400835 1.8207e-06 + BR CU2+ 1 0.003400835 3.3104372e-06 + BR FE 1 0 0 + BR ZN2+ 1 0.003400835 7.8621872e-07 + BR MG2+ 1 0.001343704 4.7241096e-07 + BR CA2+ 1 0.00527171 5.7105244e-06 + BR P 1 0.02018882 3.8121412e-05 + BR AR 1 0.013162645 2.5392696e-05 + BR F 1 0.005707416 7.0578424e-06 + BR CL 1 0.015569006 3.1647812e-05 + CMet O 1 0.0044806276 4.4e-06 + CMet OM 1 0.0044806276 3.78884e-06 + CMet OA 1 0.0044806276 4.84e-06 + CMet OE 1 0.0044806276 4.84e-06 + CMet OW 1 0.0048197836 7.1412e-06 + CMet N 1 0.0046502056 6.7012e-06 + CMet NT 1 0.0046502056 6.7012e-06 + CMet NL 1 0.0046502056 6.7012e-06 + CMet NR 1 0.0046502056 6.7012e-06 + CMet NZ 1 0.0046502056 6.7012e-06 + CMet NE 1 0.0046502056 6.7012e-06 + CMet C 1 0.0045578798 9.7768e-06 + CMet CH0 1 0.0046125216 6.3052e-05 + CMet CH1 1 0.007338959 4.334e-05 + CMet CH2 1 0.0081416282 2.56432e-05 + CMet CH3 1 0.0092372905 2.27128e-05 + CMet CH4 1 0.010815308 2.57928e-05 + CMet CH2r 1 0.0080681444 2.33068e-05 + CMet CR1 1 0.0069950925 1.71072e-05 + CMet HC 1 0.000866732 5.412e-07 + CMet H 1 0 0 + CMet DUM 1 0 0 + CMet S 1 0.0094134632 1.59104e-05 + CMet CU1+ 1 0.0019265945 3.14996e-07 + CMet CU2+ 1 0.0019265945 3.14996e-07 + CMet FE 1 0 0 + CMet ZN2+ 1 0.0019265945 4.27504e-07 + CMet MG2+ 1 0.0007612168 2.56872e-07 + CMet CA2+ 1 0.002986457 3.10508e-06 + CMet P 1 0.011437094 2.07284e-05 + CMet AR 1 0.0074567215 1.38072e-05 + CMet F 1 0.0032332872 3.83768e-06 + CMet CL 1 0.0088199402 1.72084e-05 + CMet BR 1 0.015667123 3.56048e-05 + OMet O 1 0.0022619536 1.72325e-06 + OMet OM 1 0.0022619536 2.807525e-06 + OMet OA 1 0.0022619536 1.871175e-06 + OMet OE 1 0.0022619536 1.871175e-06 + OMet OW 1 0.0024331696 2.475075e-06 + OMet N 1 0.0023475616 2.963075e-06 + OMet NT 1 0.0023475616 3.43125e-06 + OMet NL 1 0.0023475616 4.6787e-06 + OMet NR 1 0.0023475616 2.807525e-06 + OMet NZ 1 0.0023475616 3.2757e-06 + OMet NE 1 0.0023475616 3.0256e-06 + OMet C 1 0.0023009528 3.38855e-06 + OMet CH0 1 0.0023285376 2.185325e-05 + OMet CH1 1 0.003704924 1.502125e-05 + OMet CH2 1 0.0041101352 8.8877e-06 + OMet CH3 1 0.004663258 7.87205e-06 + OMet CH4 1 0.005459888 8.93955e-06 + OMet CH2r 1 0.0040730384 8.077925e-06 + OMet CR1 1 0.00353133 5.9292e-06 + OMet HC 1 0.000437552 1.87575e-07 + OMet H 1 0 0 + OMet DUM 1 0 0 + OMet S 1 0.0047521952 5.5144e-06 + OMet CU1+ 1 0.000972602 3.43125e-07 + OMet CU2+ 1 0.000972602 6.238775e-07 + OMet FE 1 0 0 + OMet ZN2+ 1 0.000972602 1.48169e-07 + OMet MG2+ 1 0.0003842848 8.90295e-08 + OMet CA2+ 1 0.001507652 1.0761925e-06 + OMet P 1 0.005773784 7.184275e-06 + OMet AR 1 0.003764374 4.78545e-06 + OMet F 1 0.0016322592 1.871175e-06 + OMet CL 1 0.0044525672 5.964275e-06 + OMet BR 1 0.007909228 1.23403e-05 + OMet CMet 1 0.0044806276 6.71e-06 + NA+ O 1 0.00040373684 1.6385e-07 + NA+ OM 1 0.00040373684 4.4486e-07 + NA+ OA 1 0.00040373684 1.77915e-07 + NA+ OE 1 0.00040373684 1.77915e-07 + NA+ OW 1 0.00043429724 2.35335e-07 + NA+ N 1 0.00041901704 2.20835e-07 + NA+ NT 1 0.00041901704 2.20835e-07 + NA+ NL 1 0.00041901704 2.20835e-07 + NA+ NR 1 0.00041901704 2.66945e-07 + NA+ NZ 1 0.00041901704 2.20835e-07 + NA+ NE 1 0.00041901704 2.20835e-07 + NA+ C 1 0.00041069782 3.2219e-07 + NA+ CH0 1 0.00041562144 2.07785e-06 + NA+ CH1 1 0.0006612931 1.42825e-06 + NA+ CH2 1 0.00073361938 8.4506e-07 + NA+ CH3 1 0.00083234645 7.4849e-07 + NA+ CH4 1 0.0009745372 8.4999e-07 + NA+ CH2r 1 0.00072699796 7.68065e-07 + NA+ CR1 1 0.00063030825 5.6376e-07 + NA+ HC 1 7.80988e-05 1.7835e-08 + NA+ H 1 0 0 + NA+ DUM 1 0 0 + NA+ S 1 0.00084822088 5.2432e-07 + NA+ CU1+ 1 0.00017360005 1.038055e-08 + NA+ CU2+ 1 0.00017360005 1.038055e-08 + NA+ FE 1 0 0 + NA+ ZN2+ 1 0.00017360005 1.40882e-08 + NA+ MG2+ 1 6.859112e-05 8.4651e-09 + NA+ CA2+ 1 0.0002691013 1.023265e-07 + NA+ P 1 0.0010305646 6.83095e-07 + NA+ AR 1 0.00067190435 4.5501e-07 + NA+ F 1 0.00029134248 1.77915e-07 + NA+ CL 1 0.00079474018 5.67095e-07 + NA+ BR 1 0.0014117207 1.17334e-06 + NA+ CMet 1 0.00079974869 6.38e-07 + NA+ OMet 1 0.00040373684 2.21125e-07 + CL- O 1 0.0055883 1.034e-05 + CL- OM 1 0.0055883 8.903774e-06 + CL- OA 1 0.0055883 1.268718e-05 + CL- OE 1 0.0055883 1.1374e-05 + CL- OW 1 0.0060113 1.678182e-05 + CL- N 1 0.0057998 2.009062e-05 + CL- NT 1 0.0057998 2.3265e-05 + CL- NL 1 0.0057998 3.172312e-05 + CL- NR 1 0.0057998 1.903594e-05 + CL- NZ 1 0.0057998 2.221032e-05 + CL- NE 1 0.0057998 2.051456e-05 + CL- C 1 0.00568465 2.297548e-05 + CL- CH0 1 0.0057528 0.0001481722 + CL- CH1 1 0.00915325 0.000101849 + CL- CH2 1 0.01015435 6.026152e-05 + CL- CH3 1 0.011520875 5.337508e-05 + CL- CH4 1 0.013489 6.061308e-05 + CL- CH2r 1 0.0100627 5.477098e-05 + CL- CR1 1 0.008724375 4.020192e-05 + CL- HC 1 0.001081 1.27182e-06 + CL- H 1 0 0 + CL- DUM 1 0 0 + CL- S 1 0.0117406 3.738944e-05 + CL- CU1+ 1 0.002402875 2.3265e-06 + CL- CU2+ 1 0.002402875 4.230094e-06 + CL- FE 1 0 0 + CL- ZN2+ 1 0.002402875 1.0046344e-06 + CL- MG2+ 1 0.0009494 6.036492e-07 + CL- CA2+ 1 0.00372475 7.296938e-06 + CL- P 1 0.0142645 4.871174e-05 + CL- AR 1 0.009300125 3.244692e-05 + CL- F 1 0.0040326 9.018548e-06 + CL- CL 1 0.01100035 4.043974e-05 + CL- BR 1 0.01954025 8.367128e-05 + CL- CMet 1 0.011069675 4.5496e-05 + CL- OMet 1 0.0055883 1.57685e-05 + CL- NA+ 1 0.0009974575 1.4993e-06 + CChl O 1 0.0024394475 2.016e-06 + CChl OM 1 0.0024394475 1.7359776e-06 + CChl OA 1 0.0024394475 2.2176e-06 + CChl OE 1 0.0024394475 2.2176e-06 + CChl OW 1 0.0026240987 3.271968e-06 + CChl N 1 0.0025317731 3.070368e-06 + CChl NT 1 0.0025317731 3.070368e-06 + CChl NL 1 0.0025317731 3.070368e-06 + CChl NR 1 0.0025317731 3.070368e-06 + CChl NZ 1 0.0025317731 3.070368e-06 + CChl NE 1 0.0025317731 3.070368e-06 + CChl C 1 0.002481507 4.479552e-06 + CChl CH0 1 0.0025112563 2.888928e-05 + CChl CH1 1 0.0039956468 1.98576e-05 + CChl CH2 1 0.0044326546 1.1749248e-05 + CChl CH3 1 0.0050291806 1.0406592e-05 + CChl CH4 1 0.0058883216 1.1817792e-05 + CChl CH2r 1 0.0043926469 1.0678752e-05 + CChl CR1 1 0.003808431 7.838208e-06 + CChl HC 1 0.0004718864 2.47968e-07 + CChl H 1 0 0 + CChl DUM 1 0 0 + CChl S 1 0.0051250966 7.289856e-06 + CChl CU1+ 1 0.0010489214 1.4432544e-07 + CChl CU2+ 1 0.0010489214 1.4432544e-07 + CChl FE 1 0 0 + CChl ZN2+ 1 0.0010489214 1.9587456e-07 + CChl MG2+ 1 0.00041443936 1.1769408e-07 + CChl CA2+ 1 0.0016259564 1.4226912e-06 + CChl P 1 0.0062268488 9.497376e-06 + CChl AR 1 0.0040597618 6.326208e-06 + CChl F 1 0.0017603414 1.7583552e-06 + CChl CL 1 0.004801957 7.884576e-06 + CChl BR 1 0.0085298596 1.6313472e-05 + CChl CMet 1 0.0048322193 8.8704e-06 + CChl OMet 1 0.0024394475 3.0744e-06 + CChl NA+ 1 0.00043541779 2.9232e-07 + CChl CL- 1 0.00602681 2.084544e-05 + CLChl O 1 0.004334666 3.7101e-06 + CLChl OM 1 0.004334666 3.1947671e-06 + CLChl OA 1 0.004334666 4.08111e-06 + CLChl OE 1 0.004334666 4.08111e-06 + CLChl OW 1 0.0046627736 6.0214923e-06 + CLChl N 1 0.0044987198 5.6504823e-06 + CLChl NT 1 0.0044987198 5.6504823e-06 + CLChl NL 1 0.0044987198 5.6504823e-06 + CLChl NR 1 0.0044987198 5.6504823e-06 + CLChl NZ 1 0.0044987198 5.6504823e-06 + CLChl NE 1 0.0044987198 5.6504823e-06 + CLChl C 1 0.0044094016 8.2438422e-06 + CLChl CH0 1 0.0044622634 5.3165733e-05 + CLChl CH1 1 0.0070998839 3.6544485e-05 + CLChl CH2 1 0.0078764052 2.1622463e-05 + CLChl CH3 1 0.0089363751 1.9151536e-05 + CLChl CH4 1 0.010462987 2.1748606e-05 + CLChl CH2r 1 0.0078053152 1.96524e-05 + CLChl CR1 1 0.0067672192 1.4424869e-05 + CLChl HC 1 0.0008384972 4.563423e-07 + CLChl H 1 0 0 + CLChl DUM 1 0 0 + CLChl S 1 0.0091068087 1.3415722e-05 + CLChl CU1+ 1 0.0018638335 2.6560606e-07 + CLChl CU2+ 1 0.0018638335 2.6560606e-07 + CLChl FE 1 0 0 + CLChl ZN2+ 1 0.0018638335 3.6047332e-07 + CLChl MG2+ 1 0.00073641928 2.1659564e-07 + CLChl CA2+ 1 0.0028891697 2.6182176e-06 + CLChl P 1 0.011064517 1.7478281e-05 + CLChl AR 1 0.0072138101 1.1642294e-05 + CLChl F 1 0.0031279591 3.2359492e-06 + CLChl CL 1 0.0085326204 1.4510201e-05 + CLChl BR 1 0.015156748 3.0022129e-05 + CLChl CMet 1 0.0085863936 1.632444e-05 + CLChl OMet 1 0.004334666 5.6579025e-06 + CLChl NA+ 1 0.00077369595 5.379645e-07 + CLChl CL- 1 0.010709067 3.8362434e-05 + CLChl CChl 1 0.0046754 7.4813e-06 + HChl O 1 0.0002920184 6.5574e-08 + HChl OM 1 0.0002920184 5.6465771e-08 + HChl OA 1 0.0002920184 7.21314e-08 + HChl OE 1 0.0002920184 7.21314e-08 + HChl OW 1 0.0003141224 1.064266e-07 + HChl N 1 0.0003030704 9.9869202e-08 + HChl NT 1 0.0003030704 9.9869202e-08 + HChl NL 1 0.0003030704 9.9869202e-08 + HChl NR 1 0.0003030704 9.9869202e-08 + HChl NZ 1 0.0003030704 9.9869202e-08 + HChl NE 1 0.0003030704 9.9869202e-08 + HChl C 1 0.0002970532 1.4570543e-07 + HChl CH0 1 0.0003006144 9.3967542e-07 + HChl CH1 1 0.000478306 6.459039e-07 + HChl CH2 1 0.0005306188 3.8216527e-07 + HChl CH3 1 0.000602027 3.3849299e-07 + HChl CH4 1 0.000704872 3.8439479e-07 + HChl CH2r 1 0.0005258296 3.4734548e-07 + HChl CR1 1 0.000455895 2.5495171e-07 + HChl HC 1 5.6488e-05 8.065602e-09 + HChl H 1 0 0 + HChl DUM 1 0 0 + HChl S 1 0.0006135088 2.3711558e-07 + HChl CU1+ 1 0.000125563 4.6944427e-09 + HChl CU2+ 1 0.000125563 4.6944427e-09 + HChl FE 1 0 0 + HChl ZN2+ 1 0.000125563 6.3711698e-09 + HChl MG2+ 1 4.96112e-05 3.8282101e-09 + HChl CA2+ 1 0.000194638 4.6275572e-08 + HChl P 1 0.000745396 3.0891911e-07 + HChl AR 1 0.000485981 2.0577121e-07 + HChl F 1 0.0002107248 5.7193643e-08 + HChl CL 1 0.0005748268 2.5645991e-07 + HChl BR 1 0.001021082 5.3062481e-07 + HChl CMet 1 0.0005784494 2.885256e-07 + HChl OMet 1 0.0002920184 1.0000035e-07 + HChl NA+ 1 5.212246e-05 9.50823e-09 + HChl CL- 1 0.00072145 6.7803516e-07 + HChl CChl 1 0.0003622 0.1745e-06 + HChl CLChl 1 0.0006493 0.3266e-06 + SDmso O 1 0.0048877412 4.6366e-06 + SDmso OM 1 0.0048877412 3.9925763e-06 + SDmso OA 1 0.0048877412 5.10026e-06 + SDmso OE 1 0.0048877412 5.10026e-06 + SDmso OW 1 0.0052577132 7.5252018e-06 + SDmso N 1 0.0050727272 7.0615418e-06 + SDmso NT 1 0.0050727272 7.0615418e-06 + SDmso NL 1 0.0050727272 7.0615418e-06 + SDmso NR 1 0.0050727272 7.0615418e-06 + SDmso NZ 1 0.0050727272 7.0615418e-06 + SDmso NE 1 0.0050727272 7.0615418e-06 + SDmso C 1 0.0049720126 1.0302525e-05 + SDmso CH0 1 0.0050316192 6.6442478e-05 + SDmso CH1 1 0.008005783 4.567051e-05 + SDmso CH2 1 0.0088813834 2.7022105e-05 + SDmso CH3 1 0.010076599 2.3934129e-05 + SDmso CH4 1 0.011797996 2.7179749e-05 + SDmso CH2r 1 0.0088012228 2.456007e-05 + SDmso CR1 1 0.0076306725 1.8027101e-05 + SDmso HC 1 0.000945484 5.703018e-07 + SDmso H 1 0 0 + SDmso DUM 1 0 0 + SDmso S 1 0.010268778 1.6765946e-05 + SDmso CU1+ 1 0.0021016465 3.3193419e-07 + SDmso CU2+ 1 0.0021016465 3.3193419e-07 + SDmso FE 1 0 0 + SDmso ZN2+ 1 0.0021016465 4.5049206e-07 + SDmso MG2+ 1 0.0008303816 2.7068471e-07 + SDmso CA2+ 1 0.003257809 3.2720486e-06 + SDmso P 1 0.012476278 2.1843023e-05 + SDmso AR 1 0.0081342455 1.4549651e-05 + SDmso F 1 0.0035270664 4.0440425e-06 + SDmso CL 1 0.0096213274 1.8133743e-05 + SDmso BR 1 0.017090651 3.7519367e-05 + SDmso CMet 1 0.0096819617 2.040104e-05 + SDmso OMet 1 0.0048877412 7.070815e-06 + SDmso NA+ 1 0.00087241453 6.72307e-07 + SDmso CL- 1 0.012075475 4.7942444e-05 + SDmso CChl 1 0.0052712788 9.3473856e-06 + SDmso CLChl 1 0.0093665606 1.720225e-05 + SDmso HChl 1 0.0006310078 3.0404041e-07 + CDmso O 1 0.004663258 5.162e-06 + CDmso OM 1 0.004663258 4.4449982e-06 + CDmso OA 1 0.004663258 5.6782e-06 + CDmso OE 1 0.004663258 5.6782e-06 + CDmso OW 1 0.005016238 8.377926e-06 + CDmso N 1 0.004839748 7.861726e-06 + CDmso NT 1 0.004839748 7.861726e-06 + CDmso NL 1 0.004839748 7.861726e-06 + CDmso NR 1 0.004839748 7.861726e-06 + CDmso NZ 1 0.004839748 7.861726e-06 + CDmso NE 1 0.004839748 7.861726e-06 + CDmso C 1 0.004743659 1.1469964e-05 + CDmso CH0 1 0.004800528 7.397146e-05 + CDmso CH1 1 0.007638095 5.08457e-05 + CDmso CH2 1 0.008473481 3.0084136e-05 + CDmso CH3 1 0.0096138025 2.6646244e-05 + CDmso CH4 1 0.01125614 3.0259644e-05 + CDmso CH2r 1 0.008397002 2.7343114e-05 + CDmso CR1 1 0.0072802125 2.0069856e-05 + CDmso HC 1 0.00090206 6.34926e-07 + CDmso H 1 0 0 + CDmso DUM 1 0 0 + CDmso S 1 0.009797156 1.8665792e-05 + CDmso CU1+ 1 0.0020051225 3.6954758e-07 + CDmso CU2+ 1 0.0020051225 3.6954758e-07 + CDmso FE 1 0 0 + CDmso ZN2+ 1 0.0020051225 5.0153992e-07 + CDmso MG2+ 1 0.000792244 3.0135756e-07 + CDmso CA2+ 1 0.003108185 3.6428234e-06 + CDmso P 1 0.01190327 2.4318182e-05 + CDmso AR 1 0.0077606575 1.6198356e-05 + CDmso F 1 0.003365076 4.5022964e-06 + CDmso CL 1 0.009179441 2.0188582e-05 + CDmso BR 1 0.016305715 4.1770904e-05 + CDmso CMet 1 0.0092372905 2.27128e-05 + CDmso OMet 1 0.004663258 7.87205e-06 + CDmso NA+ 1 0.00083234645 7.4849e-07 + CDmso CL- 1 0.011520875 5.337508e-05 + CDmso CChl 1 0.0050291806 1.0406592e-05 + CDmso CLChl 1 0.0089363751 1.9151536e-05 + CDmso HChl 1 0.000602027 3.3849299e-07 + CDmso SDmso 1 0.010076599 2.3934129e-05 + ODmso O 1 0.0022663291 8.6686e-07 + ODmso OM 1 0.0022663291 7.4645315e-07 + ODmso OA 1 0.0022663291 1.380375e-06 + ODmso OE 1 0.0022663291 9.53546e-07 + ODmso OW 1 0.0024378763 1.825875e-06 + ODmso N 1 0.0023521027 2.185875e-06 + ODmso NT 1 0.0023521027 2.53125e-06 + ODmso NL 1 0.0023521027 3.4515e-06 + ODmso NR 1 0.0023521027 2.071125e-06 + ODmso NZ 1 0.0023521027 2.4165e-06 + ODmso NE 1 0.0023521027 2.232e-06 + ODmso C 1 0.0023054038 1.9261629e-06 + ODmso CH0 1 0.0023330419 1.2422104e-05 + ODmso CH1 1 0.0037120908 8.538571e-06 + ODmso CH2 1 0.0041180858 5.0520601e-06 + ODmso CH3 1 0.0046722786 4.4747313e-06 + ODmso CH4 1 0.0054704496 5.0815333e-06 + ODmso CH2r 1 0.0040809173 4.5917574e-06 + ODmso CR1 1 0.003538161 3.3703517e-06 + ODmso HC 1 0.0004383984 1.0662378e-07 + ODmso H 1 0 0 + ODmso DUM 1 0 0 + ODmso S 1 0.0047613878 3.1345658e-06 + ODmso CU1+ 1 0.0009744834 2.53125e-07 + ODmso CU2+ 1 0.0009744834 4.602375e-07 + ODmso FE 1 0 0 + ODmso ZN2+ 1 0.0009744834 1.09305e-07 + ODmso MG2+ 1 0.00038502816 6.56775e-08 + ODmso CA2+ 1 0.0015105684 7.939125e-07 + ODmso P 1 0.0057849528 5.299875e-06 + ODmso AR 1 0.0037716558 2.7202067e-06 + ODmso F 1 0.0016354166 7.5607529e-07 + ODmso CL 1 0.0044611802 3.3902895e-06 + ODmso BR 1 0.0079245276 7.0146311e-06 + ODmso CMet 1 0.0044892949 3.814184e-06 + ODmso OMet 1 0.0022663291 1.715625e-06 + ODmso NA+ 1 0.00040451783 1.63125e-07 + ODmso CL- 1 0.00559911 8.9633324e-06 + ODmso CChl 1 0.0024441664 1.7475898e-06 + ODmso CLChl 1 0.0043430509 3.2161373e-06 + ODmso HChl 1 0.00029258328 5.6843478e-08 + ODmso SDmso 1 0.004897196 4.0192831e-06 + ODmso CDmso 1 0.0046722786 4.4747313e-06 + CCl4 O 1 0.0024394475 2.7568e-06 + CCl4 OM 1 0.0024394475 2.3738805e-06 + CCl4 OA 1 0.0024394475 3.03248e-06 + CCl4 OE 1 0.0024394475 3.03248e-06 + CCl4 OW 1 0.0026240987 4.4742864e-06 + CCl4 N 1 0.0025317731 4.1986064e-06 + CCl4 NT 1 0.0025317731 4.1986064e-06 + CCl4 NL 1 0.0025317731 4.1986064e-06 + CCl4 NR 1 0.0025317731 4.1986064e-06 + CCl4 NZ 1 0.0025317731 4.1986064e-06 + CCl4 NE 1 0.0025317731 4.1986064e-06 + CCl4 C 1 0.002481507 6.1256096e-06 + CCl4 CH0 1 0.0025112563 3.9504944e-05 + CCl4 CH1 1 0.0039956468 2.715448e-05 + CCl4 CH2 1 0.0044326546 1.606663e-05 + CCl4 CH3 1 0.0050291806 1.4230602e-05 + CCl4 CH4 1 0.0058883216 1.6160362e-05 + CCl4 CH2r 1 0.0043926469 1.460277e-05 + CCl4 CR1 1 0.003808431 1.0718438e-05 + CCl4 HC 1 0.0004718864 3.390864e-07 + CCl4 H 1 0 0 + CCl4 DUM 1 0 0 + CCl4 S 1 0.0051250966 9.9685888e-06 + CCl4 CU1+ 1 0.0010489214 1.9735931e-07 + CCl4 CU2+ 1 0.0010489214 1.9735931e-07 + CCl4 FE 1 0 0 + CCl4 ZN2+ 1 0.0010489214 2.6785069e-07 + CCl4 MG2+ 1 0.00041443936 1.6094198e-07 + CCl4 CA2+ 1 0.0016259564 1.9454738e-06 + CCl4 P 1 0.0062268488 1.2987285e-05 + CCl4 AR 1 0.0040597618 8.6508384e-06 + CCl4 F 1 0.0017603414 2.404481e-06 + CCl4 CL 1 0.004801957 1.0781845e-05 + CCl4 BR 1 0.0085298596 2.2308026e-05 + CCl4 CMet 1 0.0048322193 1.212992e-05 + CCl4 OMet 1 0.0024394475 4.20412e-06 + CCl4 NA+ 1 0.00043541779 3.99736e-07 + CCl4 CL- 1 0.00602681 2.8505312e-05 + CCl4 CChl 1 0.0026308693 5.5577088e-06 + CCl4 CLChl 1 0.0046748042 1.0228004e-05 + CCl4 HChl 1 0.00031493288 1.807744e-07 + CCl4 SDmso 1 0.0052712788 1.2782179e-05 + CCl4 CDmso 1 0.0050291806 1.4230602e-05 + CCl4 ODmso 1 0.0024441664 2.3897596e-06 + CLCl4 O 1 0.0041472796 3.5732e-06 + CLCl4 OM 1 0.0041472796 3.0768825e-06 + CLCl4 OA 1 0.0041472796 3.93052e-06 + CLCl4 OE 1 0.0041472796 3.93052e-06 + CLCl4 OW 1 0.0044612032 5.7993036e-06 + CLCl4 N 1 0.0043042414 5.4419836e-06 + CLCl4 NT 1 0.0043042414 5.4419836e-06 + CLCl4 NL 1 0.0043042414 5.4419836e-06 + CLCl4 NR 1 0.0043042414 5.4419836e-06 + CLCl4 NZ 1 0.0043042414 5.4419836e-06 + CLCl4 NE 1 0.0043042414 5.4419836e-06 + CLCl4 C 1 0.0042187844 7.9396504e-06 + CLCl4 CH0 1 0.004269361 5.1203956e-05 + CLCl4 CH1 1 0.0067929579 3.519602e-05 + CLCl4 CH2 1 0.0075359104 2.082461e-05 + CLCl4 CH3 1 0.008550058 1.8444858e-05 + CLCl4 CH4 1 0.010010675 2.0946098e-05 + CLCl4 CH2r 1 0.0074678936 1.892724e-05 + CLCl4 CR1 1 0.0064746742 1.3892602e-05 + CLCl4 HC 1 0.0008022492 4.395036e-07 + CLCl4 H 1 0 0 + CLCl4 DUM 1 0 0 + CLCl4 S 1 0.0087131239 1.2920691e-05 + CLCl4 CU1+ 1 0.0017832604 2.5580539e-07 + CLCl4 CU2+ 1 0.0017832604 2.5580539e-07 + CLCl4 FE 1 0 0 + CLCl4 ZN2+ 1 0.0017832604 3.4717211e-07 + CLCl4 MG2+ 1 0.00070458408 2.0860342e-07 + CLCl4 CA2+ 1 0.0027642717 2.5216072e-06 + CLCl4 P 1 0.010586201 1.6833345e-05 + CLCl4 AR 1 0.0069019592 1.1212702e-05 + CLCl4 F 1 0.0029927383 3.116545e-06 + CLCl4 CL 1 0.0081637576 1.3974785e-05 + CLCl4 BR 1 0.014501526 2.8914334e-05 + CLCl4 CMet 1 0.0082152062 1.572208e-05 + CLCl4 OMet 1 0.0041472796 5.44913e-06 + CLCl4 NA+ 1 0.00074024929 5.18114e-07 + CLCl4 CL- 1 0.010246117 3.6946888e-05 + CLCl4 CChl 1 0.0044727137 7.2035712e-06 + CLCl4 CLChl 1 0.0079475863 1.3256929e-05 + CLCl4 HChl 1 0.00053541414 2.3430902e-07 + CLCl4 SDmso 1 0.0089616468 1.6567499e-05 + CLCl4 CDmso 1 0.008550058 1.8444858e-05 + CLCl4 ODmso 1 0.0041553021 3.0974642e-06 + CLCl4 CCl4 1 0.0044727137 9.8505978e-06 + FTFE O 1 0.0016322592 1e-06 + FTFE OM 1 0.0016322592 8.611e-07 + FTFE OA 1 0.0016322592 1.227e-06 + FTFE OE 1 0.0016322592 1.1e-06 + FTFE OW 1 0.0017558112 1.623e-06 + FTFE N 1 0.0016940352 1.943e-06 + FTFE NT 1 0.0016940352 2.25e-06 + FTFE NL 1 0.0016940352 3.068e-06 + FTFE NR 1 0.0016940352 1.841e-06 + FTFE NZ 1 0.0016940352 2.148e-06 + FTFE NE 1 0.0016940352 1.984e-06 + FTFE C 1 0.0016604016 2.222e-06 + FTFE CH0 1 0.0016803072 1.433e-05 + FTFE CH1 1 0.002673528 9.85e-06 + FTFE CH2 1 0.0029659344 5.828e-06 + FTFE CH3 1 0.003365076 5.162e-06 + FTFE CH4 1 0.003939936 5.862e-06 + FTFE CH2r 1 0.0029391648 5.297e-06 + FTFE CR1 1 0.00254826 3.888e-06 + FTFE HC 1 0.000315744 1.23e-07 + FTFE H 1 0 0 + FTFE DUM 1 0 0 + FTFE S 1 0.0034292544 3.616e-06 + FTFE CU1+ 1 0.000701844 2.25e-07 + FTFE CU2+ 1 0.000701844 4.091e-07 + FTFE FE 1 0 0 + FTFE ZN2+ 1 0.000701844 9.716e-08 + FTFE MG2+ 1 0.0002773056 5.838e-08 + FTFE CA2+ 1 0.001087944 7.057e-07 + FTFE P 1 0.004166448 4.711e-06 + FTFE AR 1 0.002716428 3.138e-06 + FTFE F 1 0.0011778624 8.722e-07 + FTFE CL 1 0.0032130384 3.911e-06 + FTFE BR 1 0.005707416 8.092e-06 + FTFE CMet 1 0.0032332872 4.4e-06 + FTFE OMet 1 0.0016322592 1.525e-06 + FTFE NA+ 1 0.00029134248 1.45e-07 + FTFE CL- 1 0.0040326 1.034e-05 + FTFE CChl 1 0.0017603414 2.016e-06 + FTFE CLChl 1 0.0031279591 3.7101e-06 + FTFE HChl 1 0.0002107248 6.5574e-08 + FTFE SDmso 1 0.0035270664 4.6366e-06 + FTFE CDmso 1 0.003365076 5.162e-06 + FTFE ODmso 1 0.0016354166 8.6686e-07 + FTFE CCl4 1 0.0017603414 2.7568e-06 + FTFE CLCl4 1 0.0029927383 3.5732e-06 + CTFE O 1 0.0023009528 1.837e-06 + CTFE OM 1 0.0023009528 1.5818407e-06 + CTFE OA 1 0.0023009528 2.0207e-06 + CTFE OE 1 0.0023009528 2.0207e-06 + CTFE OW 1 0.0024751208 2.981451e-06 + CTFE N 1 0.0023880368 2.797751e-06 + CTFE NT 1 0.0023880368 2.797751e-06 + CTFE NL 1 0.0023880368 2.797751e-06 + CTFE NR 1 0.0023880368 2.797751e-06 + CTFE NZ 1 0.0023880368 2.797751e-06 + CTFE NE 1 0.0023880368 2.797751e-06 + CTFE C 1 0.0023406244 4.081814e-06 + CTFE CH0 1 0.0023686848 2.632421e-05 + CTFE CH1 1 0.003768802 1.809445e-05 + CTFE CH2 1 0.0041809996 1.0706036e-05 + CTFE CH3 1 0.004743659 9.482594e-06 + CTFE CH4 1 0.005554024 1.0768494e-05 + CTFE CH2r 1 0.0041432632 9.730589e-06 + CTFE CR1 1 0.003592215 7.142256e-06 + CTFE HC 1 0.000445096 2.25951e-07 + CTFE H 1 0 0 + CTFE DUM 1 0 0 + CTFE S 1 0.0048341296 6.642592e-06 + CTFE CU1+ 1 0.000989371 1.3151083e-07 + CTFE CU2+ 1 0.000989371 1.3151083e-07 + CTFE FE 1 0 0 + CTFE ZN2+ 1 0.000989371 1.7848292e-07 + CTFE MG2+ 1 0.0003909104 1.0724406e-07 + CTFE CA2+ 1 0.001533646 1.2963709e-06 + CTFE P 1 0.005873332 8.654107e-06 + CTFE AR 1 0.003829277 5.764506e-06 + CTFE F 1 0.0016604016 1.6022314e-06 + CTFE CL 1 0.0045293356 7.184507e-06 + CTFE BR 1 0.008045594 1.4865004e-05 + CTFE CMet 1 0.0045578798 8.0828e-06 + CTFE OMet 1 0.0023009528 2.801425e-06 + CTFE NA+ 1 0.00041069782 2.66365e-07 + CTFE CL- 1 0.00568465 1.899458e-05 + CTFE CChl 1 0.002481507 3.703392e-06 + CTFE CLChl 1 0.0044094016 6.8154537e-06 + CTFE HChl 1 0.0002970532 1.2045944e-07 + CTFE SDmso 1 0.0049720126 8.5174342e-06 + CTFE CDmso 1 0.004743659 9.482594e-06 + CTFE ODmso 1 0.0023054038 1.5924218e-06 + CTFE CCl4 1 0.002481507 5.0642416e-06 + CTFE CLCl4 1 0.0042187844 6.5639684e-06 + CTFE FTFE 1 0.0016604016 1.837e-06 + CHTFE O 1 0.0040088324 5.077e-06 + CHTFE OM 1 0.0040088324 4.3718047e-06 + CHTFE OA 1 0.0040088324 5.5847e-06 + CHTFE OE 1 0.0040088324 5.5847e-06 + CHTFE OW 1 0.0043122764 8.239971e-06 + CHTFE N 1 0.0041605544 7.732271e-06 + CHTFE NT 1 0.0041605544 7.732271e-06 + CHTFE NL 1 0.0041605544 7.732271e-06 + CHTFE NR 1 0.0041605544 7.732271e-06 + CHTFE NZ 1 0.0041605544 7.732271e-06 + CHTFE NE 1 0.0041605544 7.732271e-06 + CHTFE C 1 0.0040779502 1.1281094e-05 + CHTFE CH0 1 0.0041268384 7.275341e-05 + CHTFE CH1 1 0.006566191 5.000845e-05 + CHTFE CH2 1 0.0072843418 2.9588756e-05 + CHTFE CH3 1 0.0082646345 2.6207474e-05 + CHTFE CH4 1 0.009676492 2.9761374e-05 + CHTFE CH2r 1 0.0072185956 2.6892869e-05 + CHTFE CR1 1 0.0062585325 1.9739376e-05 + CHTFE HC 1 0.000775468 6.24471e-07 + CHTFE H 1 0 0 + CHTFE DUM 1 0 0 + CHTFE S 1 0.0084222568 1.8358432e-05 + CHTFE CU1+ 1 0.0017237305 3.6346243e-07 + CHTFE CU2+ 1 0.0017237305 3.6346243e-07 + CHTFE FE 1 0 0 + CHTFE ZN2+ 1 0.0017237305 4.9328132e-07 + CHTFE MG2+ 1 0.0006810632 2.9639526e-07 + CHTFE CA2+ 1 0.002671993 3.5828389e-06 + CHTFE P 1 0.010232806 2.3917747e-05 + CHTFE AR 1 0.0066715535 1.5931626e-05 + CHTFE F 1 0.0028928328 4.4281594e-06 + CHTFE CL 1 0.0078912298 1.9856147e-05 + CHTFE BR 1 0.014017427 4.1083084e-05 + CHTFE CMet 1 0.0079409609 2.23388e-05 + CHTFE OMet 1 0.0040088324 7.742425e-06 + CHTFE NA+ 1 0.00071553781 7.36165e-07 + CHTFE CL- 1 0.009904075 5.249618e-05 + CHTFE CChl 1 0.0043234027 1.0235232e-05 + CHTFE CLChl 1 0.0076822749 1.8836178e-05 + CHTFE HChl 1 0.0005175406 3.329192e-07 + CHTFE SDmso 1 0.0086624833 2.3540018e-05 + CHTFE CDmso 1 0.0082646345 2.6207474e-05 + CHTFE ODmso 1 0.0040165871 4.4010482e-06 + CHTFE CCl4 1 0.0043234027 1.3996274e-05 + CHTFE CLCl4 1 0.0073501723 1.8141136e-05 + CHTFE FTFE 1 0.0028928328 5.077e-06 + CHTFE CTFE 1 0.0040779502 9.326449e-06 + OTFE O 1 0.0022619536 1.227e-06 + OTFE OM 1 0.0022619536 1.0565697e-06 + OTFE OA 1 0.0022619536 1.505529e-06 + OTFE OE 1 0.0022619536 1.3497e-06 + OTFE OW 1 0.0024331696 1.991421e-06 + OTFE N 1 0.0023475616 1.868721e-06 + OTFE NT 1 0.0023475616 2.76075e-06 + OTFE NL 1 0.0023475616 1.868721e-06 + OTFE NR 1 0.0023475616 2.258907e-06 + OTFE NZ 1 0.0023475616 1.868721e-06 + OTFE NE 1 0.0023475616 1.868721e-06 + OTFE C 1 0.0023009528 2.726394e-06 + OTFE CH0 1 0.0023285376 1.758291e-05 + OTFE CH1 1 0.003704924 1.208595e-05 + OTFE CH2 1 0.0041101352 7.150956e-06 + OTFE CH3 1 0.004663258 6.333774e-06 + OTFE CH4 1 0.005459888 7.192674e-06 + OTFE CH2r 1 0.0040730384 6.499419e-06 + OTFE CR1 1 0.00353133 4.770576e-06 + OTFE HC 1 0.000437552 1.50921e-07 + OTFE H 1 0 0 + OTFE DUM 1 0 0 + OTFE S 1 0.0047521952 4.436832e-06 + OTFE CU1+ 1 0.000972602 8.784093e-08 + OTFE CU2+ 1 0.000972602 8.784093e-08 + OTFE FE 1 0 0 + OTFE ZN2+ 1 0.000972602 1.1921532e-07 + OTFE MG2+ 1 0.0003842848 7.163226e-08 + OTFE CA2+ 1 0.001507652 8.658939e-07 + OTFE P 1 0.005773784 5.780397e-06 + OTFE AR 1 0.003764374 3.850326e-06 + OTFE F 1 0.0016322592 1.0701894e-06 + OTFE CL 1 0.0044525672 4.798797e-06 + OTFE BR 1 0.007909228 9.928884e-06 + OTFE CMet 1 0.0044806276 5.3988e-06 + OTFE OMet 1 0.0022619536 1.871175e-06 + OTFE NA+ 1 0.00040373684 1.77915e-07 + OTFE CL- 1 0.0055883 1.268718e-05 + OTFE CChl 1 0.0024394475 2.473632e-06 + OTFE CLChl 1 0.004334666 4.5522927e-06 + OTFE HChl 1 0.0002920184 8.0459298e-08 + OTFE SDmso 1 0.0048877412 5.6891082e-06 + OTFE CDmso 1 0.004663258 6.333774e-06 + OTFE ODmso 1 0.0022663291 1.380375e-06 + OTFE CCl4 1 0.0024394475 3.3825936e-06 + OTFE CLCl4 1 0.0041472796 4.3843164e-06 + OTFE FTFE 1 0.0016322592 1.227e-06 + OTFE CTFE 1 0.0023009528 2.253999e-06 + OTFE CHTFE 1 0.0040088324 6.229479e-06 + CUrea O 1 0.0033247294 3.6864e-06 + CUrea OM 1 0.0033247294 3.174359e-06 + CUrea OA 1 0.0033247294 4.05504e-06 + CUrea OE 1 0.0033247294 4.05504e-06 + CUrea OW 1 0.003576391 5.9830272e-06 + CUrea N 1 0.0034505602 5.6143872e-06 + CUrea NT 1 0.0034505602 5.6143872e-06 + CUrea NL 1 0.0034505602 5.6143872e-06 + CUrea NR 1 0.0034505602 5.6143872e-06 + CUrea NZ 1 0.0034505602 5.6143872e-06 + CUrea NE 1 0.0034505602 5.6143872e-06 + CUrea C 1 0.0033820523 8.1911808e-06 + CUrea CH0 1 0.0034225978 5.2826112e-05 + CUrea CH1 1 0.0054456774 3.631104e-05 + CUrea CH2 1 0.0060412765 2.1484339e-05 + CUrea CH3 1 0.0068542833 1.9029197e-05 + CUrea CH4 1 0.0080252088 2.1609677e-05 + CUrea CH2r 1 0.0059867498 1.9526861e-05 + CUrea CR1 1 0.0051905205 1.4332723e-05 + CUrea HC 1 0.0006431352 4.534272e-07 + CUrea H 1 0 0 + CUrea DUM 1 0 0 + CUrea S 1 0.0069850075 1.3330022e-05 + CUrea CU1+ 1 0.0014295777 2.6390938e-07 + CUrea CU2+ 1 0.0014295777 2.6390938e-07 + CUrea FE 1 0 0 + CUrea ZN2+ 1 0.0014295777 3.5817062e-07 + CUrea MG2+ 1 0.00056484048 2.1521203e-07 + CUrea CA2+ 1 0.0022160202 2.6014925e-06 + CUrea P 1 0.0084865884 1.736663e-05 + CUrea AR 1 0.0055330599 1.1567923e-05 + CUrea F 1 0.0023991739 3.2152781e-06 + CUrea CL 1 0.0065445997 1.441751e-05 + CUrea BR 1 0.011625368 2.9830349e-05 + CUrea CMet 1 0.0065858443 1.622016e-05 + CUrea OMet 1 0.0033247294 5.62176e-06 + CUrea NA+ 1 0.00059343203 5.34528e-07 + CUrea CL- 1 0.008213955 3.8117376e-05 + CUrea CChl 1 0.0035856186 7.4317824e-06 + CUrea CLChl 1 0.0063713027 1.3676913e-05 + CUrea HChl 1 0.00042922284 2.4173199e-07 + CUrea SDmso 1 0.0071842396 1.7092362e-05 + CUrea CDmso 1 0.0068542833 1.9029197e-05 + CUrea ODmso 1 0.0033311607 3.1955927e-06 + CUrea CCl4 1 0.0035856186 1.0162668e-05 + CUrea CLCl4 1 0.0060958731 1.3172244e-05 + CUrea FTFE 1 0.0023991739 3.6864e-06 + CUrea CTFE 1 0.0033820523 6.7719168e-06 + CUrea CHTFE 1 0.0058923767 1.8715853e-05 + CUrea OTFE 1 0.0033247294 4.5232128e-06 + OUrea O 1 0.0023123672 1.2609e-06 + OUrea OM 1 0.0023123672 1.085761e-06 + OUrea OA 1 0.0023123672 1.5471243e-06 + OUrea OE 1 0.0023123672 1.38699e-06 + OUrea OW 1 0.0024873992 2.0464407e-06 + OUrea N 1 0.0023998832 2.4499287e-06 + OUrea NT 1 0.0023998832 2.837025e-06 + OUrea NL 1 0.0023998832 3.8684412e-06 + OUrea NR 1 0.0023998832 2.3213169e-06 + OUrea NZ 1 0.0023998832 2.7084132e-06 + OUrea NE 1 0.0023998832 2.5016256e-06 + OUrea C 1 0.0023522356 2.8017198e-06 + OUrea CH0 1 0.0023804352 1.8068697e-05 + OUrea CH1 1 0.003787498 1.2419865e-05 + OUrea CH2 1 0.0042017404 7.3485252e-06 + OUrea CH3 1 0.004767191 6.5087658e-06 + OUrea CH4 1 0.005581576 7.3913958e-06 + OUrea CH2r 1 0.0041638168 6.6789873e-06 + OUrea CR1 1 0.003610035 4.9023792e-06 + OUrea HC 1 0.000447304 1.550907e-07 + OUrea H 1 0 0 + OUrea DUM 1 0 0 + OUrea S 1 0.0048581104 4.5594144e-06 + OUrea CU1+ 1 0.000994279 2.837025e-07 + OUrea CU2+ 1 0.000994279 5.1583419e-07 + OUrea FE 1 0 0 + OUrea ZN2+ 1 0.000994279 1.2250904e-07 + OUrea MG2+ 1 0.0003928496 7.3611342e-08 + OUrea CA2+ 1 0.001541254 8.8981713e-07 + OUrea P 1 0.005902468 5.9400999e-06 + OUrea AR 1 0.003848273 3.9567042e-06 + OUrea F 1 0.0016686384 1.099757e-06 + OUrea CL 1 0.0045518044 4.9313799e-06 + OUrea BR 1 0.008085506 1.0203203e-05 + OUrea CMet 1 0.0045804902 5.54796e-06 + OUrea OMet 1 0.0023123672 1.9228725e-06 + OUrea NA+ 1 0.00041273518 1.828305e-07 + OUrea CL- 1 0.00571285 1.3037706e-05 + OUrea CChl 1 0.002493817 2.5419744e-06 + OUrea CLChl 1 0.0044312754 4.6780651e-06 + OUrea HChl 1 0.0002985268 8.2682257e-08 + OUrea SDmso 1 0.0049966774 5.8462889e-06 + OUrea CDmso 1 0.004767191 6.5087658e-06 + OUrea ODmso 1 0.0023168402 1.0930238e-06 + OUrea CCl4 1 0.002493817 3.4760491e-06 + OUrea CLCl4 1 0.0042397126 4.5054479e-06 + OUrea FTFE 1 0.0016686384 1.2609e-06 + OUrea CTFE 1 0.0023522356 2.3162733e-06 + OUrea CHTFE 1 0.0040981798 6.4015893e-06 + OUrea OTFE 1 0.0023123672 1.5471243e-06 + OUrea CUrea 1 0.0033988297 4.6481818e-06 + NUrea O 1 0.0027538667 2.246101e-06 + NUrea OM 1 0.0027538667 3.6593557e-06 + NUrea OA 1 0.0027538667 2.4389079e-06 + NUrea OE 1 0.0027538667 2.4389079e-06 + NUrea OW 1 0.0029623175 3.2260371e-06 + NUrea N 1 0.0028580921 3.8621011e-06 + NUrea NT 1 0.0028580921 4.472325e-06 + NUrea NL 1 0.0028580921 6.0982636e-06 + NUrea NR 1 0.0028580921 3.6593557e-06 + NUrea NZ 1 0.0028580921 4.2695796e-06 + NUrea NE 1 0.0028580921 3.9435968e-06 + NUrea C 1 0.0028013471 4.4166694e-06 + NUrea CH0 1 0.0028349309 2.8483741e-05 + NUrea CH1 1 0.0045106437 1.9578845e-05 + NUrea CH2 1 0.0050039773 1.1584316e-05 + NUrea CH3 1 0.0056773891 1.0260507e-05 + NUrea CH4 1 0.0066472644 1.1651897e-05 + NUrea CH2r 1 0.0049588129 1.0528847e-05 + NUrea CR1 1 0.0042992978 7.7281776e-06 + NUrea HC 1 0.0005327076 2.444871e-07 + NUrea H 1 0 0 + NUrea DUM 1 0 0 + NUrea S 1 0.0057856678 7.1875232e-06 + NUrea CU1+ 1 0.0011841163 1.4229944e-07 + NUrea CU2+ 1 0.0011841163 1.4229944e-07 + NUrea FE 1 0 0 + NUrea ZN2+ 1 0.0011841163 1.9312493e-07 + NUrea MG2+ 1 0.00046785624 1.1604193e-07 + NUrea CA2+ 1 0.0018355251 1.4027199e-06 + NUrea P 1 0.0070294242 9.3640547e-06 + NUrea AR 1 0.0045830224 6.2374026e-06 + NUrea F 1 0.001987231 2.4389079e-06 + NUrea CL 1 0.0054208789 7.7738947e-06 + NUrea BR 1 0.0096292689 1.6084468e-05 + NUrea CMet 1 0.0054550416 8.74588e-06 + NUrea OMet 1 0.0027538667 3.0312425e-06 + NUrea NA+ 1 0.00049153857 2.882165e-07 + NUrea CL- 1 0.0068036025 2.0552818e-05 + NUrea CChl 1 0.0029699607 4.0072032e-06 + NUrea CLChl 1 0.0052773373 7.3745658e-06 + NUrea HChl 1 0.00035552442 1.3034144e-07 + NUrea SDmso 1 0.0059506913 9.2161698e-06 + NUrea CDmso 1 0.0056773891 1.0260507e-05 + NUrea ODmso 1 0.0027591938 2.2361625e-06 + NUrea CCl4 1 0.0029699607 5.4796914e-06 + NUrea CLCl4 1 0.0050491995 7.1024496e-06 + NUrea FTFE 1 0.001987231 1.9877e-06 + NUrea CTFE 1 0.0028013471 3.6514049e-06 + NUrea CHTFE 1 0.0048806439 1.0091553e-05 + NUrea OTFE 1 0.0027538667 2.4389079e-06 + NUrea CUrea 1 0.0040477671 7.3274573e-06 + NUrea OUrea 1 0.0028152439 2.5062909e-06 + SI O 1 0.005773784 5.32343e-06 + SI OM 1 0.005773784 1.4453348e-05 + SI OA 1 0.005773784 5.780397e-06 + SI OE 1 0.005773784 5.780397e-06 + SI OW 1 0.006210824 7.645953e-06 + SI N 1 0.005992304 7.174853e-06 + SI NT 1 0.005992304 7.174853e-06 + SI NL 1 0.005992304 7.174853e-06 + SI NR 1 0.005992304 8.672951e-06 + SI NZ 1 0.005992304 7.174853e-06 + SI NE 1 0.005992304 7.174853e-06 + SI C 1 0.005873332 1.0467842e-05 + SI CH0 1 0.005943744 6.750863e-05 + SI CH1 1 0.00945706 4.640335e-05 + SI CH2 1 0.010491388 2.7455708e-05 + SI CH3 1 0.01190327 2.4318182e-05 + SI CH4 1 0.01393672 2.7615882e-05 + SI CH2r 1 0.010396696 2.4954167e-05 + SI CR1 1 0.00901395 1.8316368e-05 + SI HC 1 0.00111688 5.79453e-07 + SI H 1 0 0 + SI DUM 1 0 0 + SI S 1 0.012130288 1.7034976e-05 + SI CU1+ 1 0.00248263 3.3726049e-07 + SI CU2+ 1 0.00248263 3.3726049e-07 + SI FE 1 0 0 + SI ZN2+ 1 0.00248263 4.5772076e-07 + SI MG2+ 1 0.000980912 2.7502818e-07 + SI CA2+ 1 0.00384838 3.3245527e-06 + SI P 1 0.01473796 2.2193521e-05 + SI AR 1 0.00960881 1.4783118e-05 + SI F 1 0.004166448 5.780397e-06 + SI CL 1 0.011365468 1.8424721e-05 + SI BR 1 0.02018882 3.8121412e-05 + SI CMet 1 0.011437094 2.07284e-05 + SI OMet 1 0.005773784 7.184275e-06 + SI NA+ 1 0.0010305646 6.83095e-07 + SI CL- 1 0.0142645 4.871174e-05 + SI CChl 1 0.0062268488 9.497376e-06 + SI CLChl 1 0.011064517 1.7478281e-05 + SI HChl 1 0.000745396 3.0891911e-07 + SI SDmso 1 0.012476278 2.1843023e-05 + SI CDmso 1 0.01190327 2.4318182e-05 + SI ODmso 1 0.0057849528 5.299875e-06 + SI CCl4 1 0.0062268488 1.2987285e-05 + SI CLCl4 1 0.010586201 1.6833345e-05 + SI FTFE 1 0.004166448 4.711e-06 + SI CTFE 1 0.005873332 8.654107e-06 + SI CHTFE 1 0.010232806 2.3917747e-05 + SI OTFE 1 0.005773784 5.780397e-06 + SI CUrea 1 0.0084865884 1.736663e-05 + SI OUrea 1 0.005902468 5.9400999e-06 + SI NUrea 1 0.0070294242 9.3640547e-06 + +[ pairtypes ] +; i j func c6 c12 + O O 1 0.0022619536 7.4149321e-07 + OM O 1 0.0022619536 7.4149321e-07 + OM OM 1 0.0022619536 7.4149321e-07 + OA O 1 0.0022619536 9.687375e-07 + OA OM 1 0.0022619536 9.687375e-07 + OA OA 1 0.0022619536 1.265625e-06 + OE O 1 0.0022619536 9.687375e-07 + OE OM 1 0.0022619536 9.687375e-07 + OE OA 1 0.0022619536 1.265625e-06 + OE OE 1 0.0022619536 1.265625e-06 + OW O 1 0.0024331696 1.3975653e-06 + OW OM 1 0.0024331696 1.3975653e-06 + OW OA 1 0.0024331696 1.825875e-06 + OW OE 1 0.0024331696 1.825875e-06 + OW OW 1 0.0026173456 2.634129e-06 + N O 1 0.0023475616 1.1202911e-06 + N OM 1 0.0023475616 1.1202911e-06 + N OA 1 0.0023475616 1.463625e-06 + N OE 1 0.0023475616 1.463625e-06 + N OW 1 0.0025252576 2.111523e-06 + N N 1 0.0024364096 1.692601e-06 + NT O 1 0.0023475616 1.1202911e-06 + NT OM 1 0.0023475616 1.1202911e-06 + NT OA 1 0.0023475616 1.463625e-06 + NT OE 1 0.0023475616 1.463625e-06 + NT OW 1 0.0025252576 2.111523e-06 + NT N 1 0.0024364096 1.692601e-06 + NT NT 1 0.0024364096 1.692601e-06 + NL O 1 0.0023475616 1.1202911e-06 + NL OM 1 0.0023475616 1.1202911e-06 + NL OA 1 0.0023475616 1.463625e-06 + NL OE 1 0.0023475616 1.463625e-06 + NL OW 1 0.0025252576 2.111523e-06 + NL N 1 0.0024364096 1.692601e-06 + NL NT 1 0.0024364096 1.692601e-06 + NL NL 1 0.0024364096 1.692601e-06 + NR O 1 0.0023475616 1.1202911e-06 + NR OM 1 0.0023475616 1.1202911e-06 + NR OA 1 0.0023475616 1.463625e-06 + NR OE 1 0.0023475616 1.463625e-06 + NR OW 1 0.0025252576 2.111523e-06 + NR N 1 0.0024364096 1.692601e-06 + NR NT 1 0.0024364096 1.692601e-06 + NR NL 1 0.0024364096 1.692601e-06 + NR NR 1 0.0024364096 1.692601e-06 + NZ O 1 0.0023475616 1.1202911e-06 + NZ OM 1 0.0023475616 1.1202911e-06 + NZ OA 1 0.0023475616 1.463625e-06 + NZ OE 1 0.0023475616 1.463625e-06 + NZ OW 1 0.0025252576 2.111523e-06 + NZ N 1 0.0024364096 1.692601e-06 + NZ NT 1 0.0024364096 1.692601e-06 + NZ NL 1 0.0024364096 1.692601e-06 + NZ NR 1 0.0024364096 1.692601e-06 + NZ NZ 1 0.0024364096 1.692601e-06 + NE O 1 0.0023475616 1.1202911e-06 + NE OM 1 0.0023475616 1.1202911e-06 + NE OA 1 0.0023475616 1.463625e-06 + NE OE 1 0.0023475616 1.463625e-06 + NE OW 1 0.0025252576 2.111523e-06 + NE N 1 0.0024364096 1.692601e-06 + NE NT 1 0.0024364096 1.692601e-06 + NE NL 1 0.0024364096 1.692601e-06 + NE NR 1 0.0024364096 1.692601e-06 + NE NZ 1 0.0024364096 1.692601e-06 + NE NE 1 0.0024364096 1.692601e-06 + C O 1 0.0023009528 1.5818407e-06 + C OM 1 0.0023009528 1.5818407e-06 + C OA 1 0.0023009528 2.066625e-06 + C OE 1 0.0023009528 2.066625e-06 + C OW 1 0.0024751208 2.981451e-06 + C N 1 0.0023880368 2.389937e-06 + C NT 1 0.0023880368 2.389937e-06 + C NL 1 0.0023880368 2.389937e-06 + C NR 1 0.0023880368 2.389937e-06 + C NZ 1 0.0023880368 2.389937e-06 + C NE 1 0.0023880368 2.389937e-06 + C C 1 0.0023406244 3.374569e-06 + CH0 O 1 0.0023009528 1.5818407e-06 + CH0 OM 1 0.0023009528 1.5818407e-06 + CH0 OA 1 0.0023009528 2.066625e-06 + CH0 OE 1 0.0023009528 2.066625e-06 + CH0 OW 1 0.0024751208 2.981451e-06 + CH0 N 1 0.0023880368 2.389937e-06 + CH0 NT 1 0.0023880368 2.389937e-06 + CH0 NL 1 0.0023880368 2.389937e-06 + CH0 NR 1 0.0023880368 2.389937e-06 + CH0 NZ 1 0.0023880368 2.389937e-06 + CH0 NE 1 0.0023880368 2.389937e-06 + CH0 C 1 0.0023406244 3.374569e-06 + CH0 CH0 1 0.0023406244 3.374569e-06 + CH1 O 1 0.0025663376 1.6645063e-06 + CH1 OM 1 0.0025663376 1.6645063e-06 + CH1 OA 1 0.0025663376 2.174625e-06 + CH1 OE 1 0.0025663376 2.174625e-06 + CH1 OW 1 0.0027605936 3.137259e-06 + CH1 N 1 0.0026634656 2.514833e-06 + CH1 NT 1 0.0026634656 2.514833e-06 + CH1 NL 1 0.0026634656 2.514833e-06 + CH1 NR 1 0.0026634656 2.514833e-06 + CH1 NZ 1 0.0026634656 2.514833e-06 + CH1 NE 1 0.0026634656 2.514833e-06 + CH1 C 1 0.0026105848 3.550921e-06 + CH1 CH0 1 0.0026105848 3.550921e-06 + CH1 CH1 1 0.0029116816 3.736489e-06 + CH2 O 1 0.0032687988 1.8751283e-06 + CH2 OM 1 0.0032687988 1.8751283e-06 + CH2 OA 1 0.0032687988 2.4497959e-06 + CH2 OE 1 0.0032687988 2.4497959e-06 + CH2 OW 1 0.0035162268 3.534239e-06 + CH2 N 1 0.0033925128 2.8330529e-06 + CH2 NT 1 0.0033925128 2.8330529e-06 + CH2 NL 1 0.0033925128 2.8330529e-06 + CH2 NR 1 0.0033925128 2.8330529e-06 + CH2 NZ 1 0.0033925128 2.8330529e-06 + CH2 NE 1 0.0033925128 2.8330529e-06 + CH2 C 1 0.0033251574 4.0002446e-06 + CH2 CH0 1 0.0033251574 4.0002446e-06 + CH2 CH1 1 0.0037086708 4.2092938e-06 + CH2 CH2 1 0.0047238129 4.7419261e-06 + CH3 O 1 0.0039370168 2.1146739e-06 + CH3 OM 1 0.0039370168 2.1146739e-06 + CH3 OA 1 0.0039370168 2.7627548e-06 + CH3 OE 1 0.0039370168 2.7627548e-06 + CH3 OW 1 0.0042350248 3.9857342e-06 + CH3 N 1 0.0040860208 3.1949724e-06 + CH3 NT 1 0.0040860208 3.1949724e-06 + CH3 NL 1 0.0040860208 3.1949724e-06 + CH3 NR 1 0.0040860208 3.1949724e-06 + CH3 NZ 1 0.0040860208 3.1949724e-06 + CH3 NE 1 0.0040860208 3.1949724e-06 + CH3 C 1 0.0040048964 4.5112715e-06 + CH3 CH0 1 0.0040048964 4.5112715e-06 + CH3 CH1 1 0.0044668088 4.7470266e-06 + CH3 CH2 1 0.0056894694 5.347702e-06 + CH3 CH3 1 0.0068525284 6.0308652e-06 + CH4 O 1 0.005459888 5.0477682e-06 + CH4 OM 1 0.005459888 5.0477682e-06 + CH4 OA 1 0.005459888 6.59475e-06 + CH4 OE 1 0.005459888 6.59475e-06 + CH4 OW 1 0.005873168 9.514026e-06 + CH4 N 1 0.005666528 7.626462e-06 + CH4 NT 1 0.005666528 7.626462e-06 + CH4 NL 1 0.005666528 7.626462e-06 + CH4 NR 1 0.005666528 7.626462e-06 + CH4 NZ 1 0.005666528 7.626462e-06 + CH4 NE 1 0.005666528 7.626462e-06 + CH4 C 1 0.005554024 1.0768494e-05 + CH4 CH0 1 0.005554024 1.0768494e-05 + CH4 CH1 1 0.006194608 1.1331246e-05 + CH4 CH2 1 0.007890204 1.276507e-05 + CH4 CH3 1 0.009503144 1.4395794e-05 + CH4 CH4 1 0.01317904 3.4363044e-05 + CH2r O 1 0.0032687988 1.8751283e-06 + CH2r OM 1 0.0032687988 1.8751283e-06 + CH2r OA 1 0.0032687988 2.4497959e-06 + CH2r OE 1 0.0032687988 2.4497959e-06 + CH2r OW 1 0.0035162268 3.534239e-06 + CH2r N 1 0.0033925128 2.8330529e-06 + CH2r NT 1 0.0033925128 2.8330529e-06 + CH2r NL 1 0.0033925128 2.8330529e-06 + CH2r NR 1 0.0033925128 2.8330529e-06 + CH2r NZ 1 0.0033925128 2.8330529e-06 + CH2r NE 1 0.0033925128 2.8330529e-06 + CH2r C 1 0.0033251574 4.0002446e-06 + CH2r CH0 1 0.0033251574 4.0002446e-06 + CH2r CH1 1 0.0037086708 4.2092938e-06 + CH2r CH2 1 0.0047238129 4.7419261e-06 + CH2r CH3 1 0.0056894694 5.347702e-06 + CH2r CH4 1 0.007890204 1.276507e-05 + CH2r CH2r 1 0.0047238129 4.7419261e-06 + CR1 O 1 0.003536086 2.4851346e-06 + CR1 OM 1 0.003536086 2.4851346e-06 + CR1 OA 1 0.003536086 3.24675e-06 + CR1 OE 1 0.003536086 3.24675e-06 + CR1 OW 1 0.003803746 4.683978e-06 + CR1 N 1 0.003669916 3.754686e-06 + CR1 NT 1 0.003669916 3.754686e-06 + CR1 NL 1 0.003669916 3.754686e-06 + CR1 NR 1 0.003669916 3.754686e-06 + CR1 NZ 1 0.003669916 3.754686e-06 + CR1 NE 1 0.003669916 3.754686e-06 + CR1 C 1 0.003597053 5.301582e-06 + CR1 CH0 1 0.003597053 5.301582e-06 + CR1 CH1 1 0.004011926 5.578638e-06 + CR1 CH2 1 0.0051100755 6.2845432e-06 + CR1 CH3 1 0.006154693 7.0873869e-06 + CR1 CH4 1 0.00853538 1.6917732e-05 + CR1 CH2r 1 0.0051100755 6.2845432e-06 + CR1 CR1 1 0.0055279225 8.328996e-06 + HC O 1 0.000437552 1.059153e-07 + HC OM 1 0.000437552 1.059153e-07 + HC OA 1 0.000437552 1.38375e-07 + HC OE 1 0.000437552 1.38375e-07 + HC OW 1 0.000470672 1.99629e-07 + HC N 1 0.000454112 1.60023e-07 + HC NT 1 0.000454112 1.60023e-07 + HC NL 1 0.000454112 1.60023e-07 + HC NR 1 0.000454112 1.60023e-07 + HC NZ 1 0.000454112 1.60023e-07 + HC NE 1 0.000454112 1.60023e-07 + HC C 1 0.000445096 2.25951e-07 + HC CH0 1 0.000445096 2.25951e-07 + HC CH1 1 0.000496432 2.37759e-07 + HC CH2 1 0.000632316 2.6784436e-07 + HC CH3 1 0.000761576 3.0206119e-07 + HC CH4 1 0.00105616 7.21026e-07 + HC CH2r 1 0.000632316 2.6784436e-07 + HC CR1 1 0.00068402 3.54978e-07 + HC HC 1 8.464e-05 1.5129e-08 + H O 1 0 0 + H OM 1 0 0 + H OA 1 0 0 + H OE 1 0 0 + H OW 1 0 0 + H N 1 0 0 + H NT 1 0 0 + H NL 1 0 0 + H NR 1 0 0 + H NZ 1 0 0 + H NE 1 0 0 + H C 1 0 0 + H CH0 1 0 0 + H CH1 1 0 0 + H CH2 1 0 0 + H CH3 1 0 0 + H CH4 1 0 0 + H CH2r 1 0 0 + H CR1 1 0 0 + H HC 1 0 0 + H H 1 0 0 + DUM O 1 0 0 + DUM OM 1 0 0 + DUM OA 1 0 0 + DUM OE 1 0 0 + DUM OW 1 0 0 + DUM N 1 0 0 + DUM NT 1 0 0 + DUM NL 1 0 0 + DUM NR 1 0 0 + DUM NZ 1 0 0 + DUM NE 1 0 0 + DUM C 1 0 0 + DUM CH0 1 0 0 + DUM CH1 1 0 0 + DUM CH2 1 0 0 + DUM CH3 1 0 0 + DUM CH4 1 0 0 + DUM CH2r 1 0 0 + DUM CR1 1 0 0 + DUM HC 1 0 0 + DUM H 1 0 0 + DUM DUM 1 0 0 + S O 1 0.0047521952 3.1137376e-06 + S OM 1 0.0047521952 3.1137376e-06 + S OA 1 0.0047521952 4.068e-06 + S OE 1 0.0047521952 4.068e-06 + S OW 1 0.0051119072 5.868768e-06 + S N 1 0.0049320512 4.704416e-06 + S NT 1 0.0049320512 4.704416e-06 + S NL 1 0.0049320512 4.704416e-06 + S NR 1 0.0049320512 4.704416e-06 + S NZ 1 0.0049320512 4.704416e-06 + S NE 1 0.0049320512 4.704416e-06 + S C 1 0.0048341296 6.642592e-06 + S CH0 1 0.0048341296 6.642592e-06 + S CH1 1 0.0053916832 6.989728e-06 + S CH2 1 0.0068675016 7.8741886e-06 + S CH3 1 0.0082713776 8.8801077e-06 + S CH4 1 0.011470816 2.1196992e-05 + S CH2r 1 0.0068675016 7.8741886e-06 + S CR1 1 0.007429052 1.0435776e-05 + S HC 1 0.000919264 4.44768e-07 + S H 1 0 0 + S DUM 1 0 0 + S S 1 0.0099840064 1.3075456e-05 + CU1+ O 1 0.000972602 6.1646149e-08 + CU1+ OM 1 0.000972602 6.1646149e-08 + CU1+ OA 1 0.000972602 8.053875e-08 + CU1+ OE 1 0.000972602 8.053875e-08 + CU1+ OW 1 0.001046222 1.1619057e-07 + CU1+ N 1 0.001009412 9.313859e-08 + CU1+ NT 1 0.001009412 9.313859e-08 + CU1+ NL 1 0.001009412 9.313859e-08 + CU1+ NR 1 0.001009412 9.313859e-08 + CU1+ NZ 1 0.001009412 9.313859e-08 + CU1+ NE 1 0.001009412 9.313859e-08 + CU1+ C 1 0.000989371 1.3151083e-07 + CU1+ CH0 1 0.000989371 1.3151083e-07 + CU1+ CH1 1 0.001103482 1.3838347e-07 + CU1+ CH2 1 0.0014055285 1.5589413e-07 + CU1+ CH3 1 0.001692851 1.7580943e-07 + CU1+ CH4 1 0.00234766 4.1966058e-07 + CU1+ CH2r 1 0.0014055285 1.5589413e-07 + CU1+ CR1 1 0.0015204575 2.0660874e-07 + CU1+ HC 1 0.00018814 8.80557e-09 + CU1+ H 1 0 0 + CU1+ DUM 1 0 0 + CU1+ S 1 0.002043364 2.5886944e-07 + CU1+ CU1+ 1 0.0004182025 5.1251281e-09 + CU2+ O 1 0.000972602 6.1646149e-08 + CU2+ OM 1 0.000972602 6.1646149e-08 + CU2+ OA 1 0.000972602 8.053875e-08 + CU2+ OE 1 0.000972602 8.053875e-08 + CU2+ OW 1 0.001046222 1.1619057e-07 + CU2+ N 1 0.001009412 9.313859e-08 + CU2+ NT 1 0.001009412 9.313859e-08 + CU2+ NL 1 0.001009412 9.313859e-08 + CU2+ NR 1 0.001009412 9.313859e-08 + CU2+ NZ 1 0.001009412 9.313859e-08 + CU2+ NE 1 0.001009412 9.313859e-08 + CU2+ C 1 0.000989371 1.3151083e-07 + CU2+ CH0 1 0.000989371 1.3151083e-07 + CU2+ CH1 1 0.001103482 1.3838347e-07 + CU2+ CH2 1 0.0014055285 1.5589413e-07 + CU2+ CH3 1 0.001692851 1.7580943e-07 + CU2+ CH4 1 0.00234766 4.1966058e-07 + CU2+ CH2r 1 0.0014055285 1.5589413e-07 + CU2+ CR1 1 0.0015204575 2.0660874e-07 + CU2+ HC 1 0.00018814 8.80557e-09 + CU2+ H 1 0 0 + CU2+ DUM 1 0 0 + CU2+ S 1 0.002043364 2.5886944e-07 + CU2+ CU1+ 1 0.0004182025 5.1251281e-09 + CU2+ CU2+ 1 0.0004182025 5.1251281e-09 + FE O 1 0 0 + FE OM 1 0 0 + FE OA 1 0 0 + FE OE 1 0 0 + FE OW 1 0 0 + FE N 1 0 0 + FE NT 1 0 0 + FE NL 1 0 0 + FE NR 1 0 0 + FE NZ 1 0 0 + FE NE 1 0 0 + FE C 1 0 0 + FE CH0 1 0 0 + FE CH1 1 0 0 + FE CH2 1 0 0 + FE CH3 1 0 0 + FE CH4 1 0 0 + FE CH2r 1 0 0 + FE CR1 1 0 0 + FE HC 1 0 0 + FE H 1 0 0 + FE DUM 1 0 0 + FE S 1 0 0 + FE CU1+ 1 0 0 + FE CU2+ 1 0 0 + FE FE 1 0 0 + ZN2+ O 1 0.000972602 8.3664476e-08 + ZN2+ OM 1 0.000972602 8.3664476e-08 + ZN2+ OA 1 0.000972602 1.09305e-07 + ZN2+ OE 1 0.000972602 1.09305e-07 + ZN2+ OW 1 0.001046222 1.5769068e-07 + ZN2+ N 1 0.001009412 1.2640516e-07 + ZN2+ NT 1 0.001009412 1.2640516e-07 + ZN2+ NL 1 0.001009412 1.2640516e-07 + ZN2+ NR 1 0.001009412 1.2640516e-07 + ZN2+ NZ 1 0.001009412 1.2640516e-07 + ZN2+ NE 1 0.001009412 1.2640516e-07 + ZN2+ C 1 0.000989371 1.7848292e-07 + ZN2+ CH0 1 0.000989371 1.7848292e-07 + ZN2+ CH1 1 0.001103482 1.8781028e-07 + ZN2+ CH2 1 0.0014055285 2.1157527e-07 + ZN2+ CH3 1 0.001692851 2.3860378e-07 + ZN2+ CH4 1 0.00234766 5.6955192e-07 + ZN2+ CH2r 1 0.0014055285 2.1157527e-07 + ZN2+ CR1 1 0.0015204575 2.8040376e-07 + ZN2+ HC 1 0.00018814 1.195068e-08 + ZN2+ H 1 0 0 + ZN2+ DUM 1 0 0 + ZN2+ S 1 0.002043364 3.5133056e-07 + ZN2+ CU1+ 1 0.0004182025 6.9556844e-09 + ZN2+ CU2+ 1 0.0004182025 6.9556844e-09 + ZN2+ FE 1 0 0 + ZN2+ ZN2+ 1 0.0004182025 9.4400656e-09 + MG2+ O 1 0.0003842848 5.0271018e-08 + MG2+ OM 1 0.0003842848 5.0271018e-08 + MG2+ OA 1 0.0003842848 6.56775e-08 + MG2+ OE 1 0.0003842848 6.56775e-08 + MG2+ OW 1 0.0004133728 9.475074e-08 + MG2+ N 1 0.0003988288 7.595238e-08 + MG2+ NT 1 0.0003988288 7.595238e-08 + MG2+ NL 1 0.0003988288 7.595238e-08 + MG2+ NR 1 0.0003988288 7.595238e-08 + MG2+ NZ 1 0.0003988288 7.595238e-08 + MG2+ NE 1 0.0003988288 7.595238e-08 + MG2+ C 1 0.0003909104 1.0724406e-07 + MG2+ CH0 1 0.0003909104 1.0724406e-07 + MG2+ CH1 1 0.0004359968 1.1284854e-07 + MG2+ CH2 1 0.0005553384 1.2712808e-07 + MG2+ CH3 1 0.0006688624 1.4336855e-07 + MG2+ CH4 1 0.000927584 3.4222356e-07 + MG2+ CH2r 1 0.0005553384 1.2712808e-07 + MG2+ CR1 1 0.000600748 1.6848468e-07 + MG2+ HC 1 7.4336e-05 7.18074e-09 + MG2+ H 1 0 0 + MG2+ DUM 1 0 0 + MG2+ S 1 0.0008073536 2.1110208e-07 + MG2+ CU1+ 1 0.000165236 4.1794242e-09 + MG2+ CU2+ 1 0.000165236 4.1794242e-09 + MG2+ FE 1 0 0 + MG2+ ZN2+ 1 0.000165236 5.6722008e-09 + MG2+ MG2+ 1 6.52864e-05 3.4082244e-09 + CA2+ O 1 0.001507652 6.0767827e-07 + CA2+ OM 1 0.001507652 6.0767827e-07 + CA2+ OA 1 0.001507652 7.939125e-07 + CA2+ OE 1 0.001507652 7.939125e-07 + CA2+ OW 1 0.001621772 1.1453511e-06 + CA2+ N 1 0.001564712 9.181157e-07 + CA2+ NT 1 0.001564712 9.181157e-07 + CA2+ NL 1 0.001564712 9.181157e-07 + CA2+ NR 1 0.001564712 9.181157e-07 + CA2+ NZ 1 0.001564712 9.181157e-07 + CA2+ NE 1 0.001564712 9.181157e-07 + CA2+ C 1 0.001533646 1.2963709e-06 + CA2+ CH0 1 0.001533646 1.2963709e-06 + CA2+ CH1 1 0.001710532 1.3641181e-06 + CA2+ CH2 1 0.002178741 1.5367298e-06 + CA2+ CH3 1 0.002624126 1.7330454e-06 + CA2+ CH4 1 0.00363916 4.1368134e-06 + CA2+ CH2r 1 0.002178741 1.5367298e-06 + CA2+ CR1 1 0.002356895 2.0366502e-06 + CA2+ HC 1 0.00029164 8.68011e-08 + CA2+ H 1 0 0 + CA2+ DUM 1 0 0 + CA2+ S 1 0.003167464 2.5518112e-06 + CA2+ CU1+ 1 0.000648265 5.0521063e-08 + CA2+ CU2+ 1 0.000648265 5.0521063e-08 + CA2+ FE 1 0 0 + CA2+ ZN2+ 1 0.000648265 6.8565812e-08 + CA2+ MG2+ 1 0.000256136 4.1198766e-08 + CA2+ CA2+ 1 0.00100489 4.9801249e-07 + P O 1 0.005773784 4.0566421e-06 + P OM 1 0.005773784 4.0566421e-06 + P OA 1 0.005773784 5.299875e-06 + P OE 1 0.005773784 5.299875e-06 + P OW 1 0.006210824 7.645953e-06 + P N 1 0.005992304 6.129011e-06 + P NT 1 0.005992304 6.129011e-06 + P NL 1 0.005992304 6.129011e-06 + P NR 1 0.005992304 6.129011e-06 + P NZ 1 0.005992304 6.129011e-06 + P NE 1 0.005992304 6.129011e-06 + P C 1 0.005873332 8.654107e-06 + P CH0 1 0.005873332 8.654107e-06 + P CH1 1 0.006550744 9.106363e-06 + P CH2 1 0.008343822 1.0258657e-05 + P CH3 1 0.010049492 1.1569189e-05 + P CH4 1 0.01393672 2.7615882e-05 + P CH2r 1 0.008343822 1.0258657e-05 + P CR1 1 0.00902609 1.3595946e-05 + P HC 1 0.00111688 5.79453e-07 + P H 1 0 0 + P DUM 1 0 0 + P S 1 0.012130288 1.7034976e-05 + P CU1+ 1 0.00248263 3.3726049e-07 + P CU2+ 1 0.00248263 3.3726049e-07 + P FE 1 0 0 + P ZN2+ 1 0.00248263 4.5772076e-07 + P MG2+ 1 0.000980912 2.7502818e-07 + P CA2+ 1 0.00384838 3.3245527e-06 + P P 1 0.01473796 2.2193521e-05 + AR O 1 0.003764374 2.7021318e-06 + AR OM 1 0.003764374 2.7021318e-06 + AR OA 1 0.003764374 3.53025e-06 + AR OE 1 0.003764374 3.53025e-06 + AR OW 1 0.004049314 5.092974e-06 + AR N 1 0.003906844 4.082538e-06 + AR NT 1 0.003906844 4.082538e-06 + AR NL 1 0.003906844 4.082538e-06 + AR NR 1 0.003906844 4.082538e-06 + AR NZ 1 0.003906844 4.082538e-06 + AR NE 1 0.003906844 4.082538e-06 + AR C 1 0.003829277 5.764506e-06 + AR CH0 1 0.003829277 5.764506e-06 + AR CH1 1 0.004270934 6.065754e-06 + AR CH2 1 0.0054399795 6.8332975e-06 + AR CH3 1 0.006552037 7.7062439e-06 + AR CH4 1 0.00908642 1.8394956e-05 + AR CH2r 1 0.0054399795 6.8332975e-06 + AR CR1 1 0.0058848025 9.056268e-06 + AR HC 1 0.00072818 3.85974e-07 + AR H 1 0 0 + AR DUM 1 0 0 + AR S 1 0.007908668 1.1347008e-05 + AR CU1+ 1 0.0016186175 2.2464942e-07 + AR CU2+ 1 0.0016186175 2.2464942e-07 + AR FE 1 0 0 + AR ZN2+ 1 0.0016186175 3.0488808e-07 + AR MG2+ 1 0.000639532 1.8319644e-07 + AR CA2+ 1 0.002509055 2.2144866e-06 + AR P 1 0.00960881 1.4783118e-05 + AR AR 1 0.0062647225 9.847044e-06 + F O 1 0.0016322592 7.5105142e-07 + F OM 1 0.0016322592 7.5105142e-07 + F OA 1 0.0016322592 9.81225e-07 + F OE 1 0.0016322592 9.81225e-07 + F OW 1 0.0017558112 1.4155806e-06 + F N 1 0.0016940352 1.1347322e-06 + F NT 1 0.0016940352 1.1347322e-06 + F NL 1 0.0016940352 1.1347322e-06 + F NR 1 0.0016940352 1.1347322e-06 + F NZ 1 0.0016940352 1.1347322e-06 + F NE 1 0.0016940352 1.1347322e-06 + F C 1 0.0016604016 1.6022314e-06 + F CH0 1 0.0016604016 1.6022314e-06 + F CH1 1 0.0018519072 1.6859626e-06 + F CH2 1 0.0023588136 1.8992996e-06 + F CH3 1 0.0028410096 2.1419331e-06 + F CH4 1 0.003939936 5.1128364e-06 + F CH2r 1 0.0023588136 1.8992996e-06 + F CR1 1 0.002551692 2.5171692e-06 + F HC 1 0.000315744 1.072806e-07 + F H 1 0 0 + F DUM 1 0 0 + F S 1 0.0034292544 3.1538752e-06 + F CU1+ 1 0.000701844 6.2440798e-08 + F CU2+ 1 0.000701844 6.2440798e-08 + F FE 1 0 0 + F ZN2+ 1 0.000701844 8.4742952e-08 + F MG2+ 1 0.0002773056 5.0919036e-08 + F CA2+ 1 0.001087944 6.1551154e-07 + F P 1 0.004166448 4.1089342e-06 + F AR 1 0.002716428 2.7369636e-06 + F F 1 0.0011778624 7.6073284e-07 + CL O 1 0.0044525672 3.3677621e-06 + CL OM 1 0.0044525672 3.3677621e-06 + CL OA 1 0.0044525672 4.399875e-06 + CL OE 1 0.0044525672 4.399875e-06 + CL OW 1 0.0047895992 6.347553e-06 + CL N 1 0.0046210832 5.088211e-06 + CL NT 1 0.0046210832 5.088211e-06 + CL NL 1 0.0046210832 5.088211e-06 + CL NR 1 0.0046210832 5.088211e-06 + CL NZ 1 0.0046210832 5.088211e-06 + CL NE 1 0.0046210832 5.088211e-06 + CL C 1 0.0045293356 7.184507e-06 + CL CH0 1 0.0045293356 7.184507e-06 + CL CH1 1 0.0050517352 7.559963e-06 + CL CH2 1 0.0064345026 8.5165795e-06 + CL CH3 1 0.0077498636 9.6045634e-06 + CL CH4 1 0.010747576 2.2926282e-05 + CL CH2r 1 0.0064345026 8.5165795e-06 + CL CR1 1 0.006960647 1.1287146e-05 + CL HC 1 0.000861304 4.81053e-07 + CL H 1 0 0 + CL DUM 1 0 0 + CL S 1 0.0093545104 1.4142176e-05 + CL CU1+ 1 0.001914529 2.7998849e-07 + CL CU2+ 1 0.001914529 2.7998849e-07 + CL FE 1 0 0 + CL ZN2+ 1 0.001914529 3.7999276e-07 + CL MG2+ 1 0.0007564496 2.2832418e-07 + CL CA2+ 1 0.002967754 2.7599927e-06 + CL P 1 0.011365468 1.8424721e-05 + CL AR 1 0.007410023 1.2272718e-05 + CL F 1 0.0032130384 3.4111742e-06 + CL CL 1 0.0087647044 1.5295921e-05 + BR O 1 0.007909228 6.9680212e-06 + BR OM 1 0.007909228 6.9680212e-06 + BR OA 1 0.007909228 9.1035e-06 + BR OE 1 0.007909228 9.1035e-06 + BR OW 1 0.008507908 1.3133316e-05 + BR N 1 0.008208568 1.0527692e-05 + BR NT 1 0.008208568 1.0527692e-05 + BR NL 1 0.008208568 1.0527692e-05 + BR NR 1 0.008208568 1.0527692e-05 + BR NZ 1 0.008208568 1.0527692e-05 + BR NE 1 0.008208568 1.0527692e-05 + BR C 1 0.008045594 1.4865004e-05 + BR CH0 1 0.008045594 1.4865004e-05 + BR CH1 1 0.008973548 1.5641836e-05 + BR CH2 1 0.011429799 1.762111e-05 + BR CH3 1 0.013766314 1.9872188e-05 + BR CH4 1 0.01909124 4.7435304e-05 + BR CH2r 1 0.011429799 1.762111e-05 + BR CR1 1 0.012364405 2.3353512e-05 + BR HC 1 0.00152996 9.95316e-07 + BR H 1 0 0 + BR DUM 1 0 0 + BR S 1 0.016616696 2.9260672e-05 + BR CU1+ 1 0.003400835 5.7930628e-07 + BR CU2+ 1 0.003400835 5.7930628e-07 + BR FE 1 0 0 + BR ZN2+ 1 0.003400835 7.8621872e-07 + BR MG2+ 1 0.001343704 4.7241096e-07 + BR CA2+ 1 0.00527171 5.7105244e-06 + BR P 1 0.02018882 3.8121412e-05 + BR AR 1 0.013162645 2.5392696e-05 + BR F 1 0.005707416 7.0578424e-06 + BR CL 1 0.015569006 3.1647812e-05 + BR BR 1 0.02765569 6.5480464e-05 + CMet O 1 0.0044806276 3.78884e-06 + CMet OM 1 0.0044806276 3.78884e-06 + CMet OA 1 0.0044806276 4.95e-06 + CMet OE 1 0.0044806276 4.95e-06 + CMet OW 1 0.0048197836 7.1412e-06 + CMet N 1 0.0046502056 5.7244e-06 + CMet NT 1 0.0046502056 5.7244e-06 + CMet NL 1 0.0046502056 5.7244e-06 + CMet NR 1 0.0046502056 5.7244e-06 + CMet NZ 1 0.0046502056 5.7244e-06 + CMet NE 1 0.0046502056 5.7244e-06 + CMet C 1 0.0045578798 8.0828e-06 + CMet CH0 1 0.0045578798 8.0828e-06 + CMet CH1 1 0.0050835716 8.5052e-06 + CMet CH2 1 0.0064750533 9.5814242e-06 + CMet CH3 1 0.0077987038 1.0805441e-05 + CMet CH4 1 0.010815308 2.57928e-05 + CMet CH2r 1 0.0064750533 9.5814242e-06 + CMet CR1 1 0.0070045135 1.26984e-05 + CMet HC 1 0.000866732 5.412e-07 + CMet H 1 0 0 + CMet DUM 1 0 0 + CMet S 1 0.0094134632 1.59104e-05 + CMet CU1+ 1 0.0019265945 3.14996e-07 + CMet CU2+ 1 0.0019265945 3.14996e-07 + CMet FE 1 0 0 + CMet ZN2+ 1 0.0019265945 4.27504e-07 + CMet MG2+ 1 0.0007612168 2.56872e-07 + CMet CA2+ 1 0.002986457 3.10508e-06 + CMet P 1 0.011437094 2.07284e-05 + CMet AR 1 0.0074567215 1.38072e-05 + CMet F 1 0.0032332872 3.83768e-06 + CMet CL 1 0.0088199402 1.72084e-05 + CMet BR 1 0.015667123 3.56048e-05 + CMet CMet 1 0.0088755241 1.936e-05 + OMet O 1 0.0022619536 1.3131775e-06 + OMet OM 1 0.0022619536 1.3131775e-06 + OMet OA 1 0.0022619536 1.715625e-06 + OMet OE 1 0.0022619536 1.715625e-06 + OMet OW 1 0.0024331696 2.475075e-06 + OMet N 1 0.0023475616 1.984025e-06 + OMet NT 1 0.0023475616 1.984025e-06 + OMet NL 1 0.0023475616 1.984025e-06 + OMet NR 1 0.0023475616 1.984025e-06 + OMet NZ 1 0.0023475616 1.984025e-06 + OMet NE 1 0.0023475616 1.984025e-06 + OMet C 1 0.0023009528 2.801425e-06 + OMet CH0 1 0.0023009528 2.801425e-06 + OMet CH1 1 0.0025663376 2.947825e-06 + OMet CH2 1 0.0032687988 3.3208345e-06 + OMet CH3 1 0.0039370168 3.7450676e-06 + OMet CH4 1 0.005459888 8.93955e-06 + OMet CH2r 1 0.0032687988 3.3208345e-06 + OMet CR1 1 0.003536086 4.40115e-06 + OMet HC 1 0.000437552 1.87575e-07 + OMet H 1 0 0 + OMet DUM 1 0 0 + OMet S 1 0.0047521952 5.5144e-06 + OMet CU1+ 1 0.000972602 1.0917475e-07 + OMet CU2+ 1 0.000972602 1.0917475e-07 + OMet FE 1 0 0 + OMet ZN2+ 1 0.000972602 1.48169e-07 + OMet MG2+ 1 0.0003842848 8.90295e-08 + OMet CA2+ 1 0.001507652 1.0761925e-06 + OMet P 1 0.005773784 7.184275e-06 + OMet AR 1 0.003764374 4.78545e-06 + OMet F 1 0.0016322592 1.330105e-06 + OMet CL 1 0.0044525672 5.964275e-06 + OMet BR 1 0.007909228 1.23403e-05 + OMet CMet 1 0.0044806276 6.71e-06 + OMet OMet 1 0.0022619536 2.325625e-06 + NA+ O 1 0.00040373684 1.248595e-07 + NA+ OM 1 0.00040373684 1.248595e-07 + NA+ OA 1 0.00040373684 1.63125e-07 + NA+ OE 1 0.00040373684 1.63125e-07 + NA+ OW 1 0.00043429724 2.35335e-07 + NA+ N 1 0.00041901704 1.88645e-07 + NA+ NT 1 0.00041901704 1.88645e-07 + NA+ NL 1 0.00041901704 1.88645e-07 + NA+ NR 1 0.00041901704 1.88645e-07 + NA+ NZ 1 0.00041901704 1.88645e-07 + NA+ NE 1 0.00041901704 1.88645e-07 + NA+ C 1 0.00041069782 2.66365e-07 + NA+ CH0 1 0.00041069782 2.66365e-07 + NA+ CH1 1 0.00045806644 2.80285e-07 + NA+ CH2 1 0.00058344897 3.1575148e-07 + NA+ CH3 1 0.00070271942 3.5608839e-07 + NA+ CH4 1 0.0009745372 8.4999e-07 + NA+ CH2r 1 0.00058344897 3.1575148e-07 + NA+ CR1 1 0.00063115715 4.1847e-07 + NA+ HC 1 7.80988e-05 1.7835e-08 + NA+ H 1 0 0 + NA+ DUM 1 0 0 + NA+ S 1 0.00084822088 5.2432e-07 + NA+ CU1+ 1 0.00017360005 1.038055e-08 + NA+ CU2+ 1 0.00017360005 1.038055e-08 + NA+ FE 1 0 0 + NA+ ZN2+ 1 0.00017360005 1.40882e-08 + NA+ MG2+ 1 6.859112e-05 8.4651e-09 + NA+ CA2+ 1 0.0002691013 1.023265e-07 + NA+ P 1 0.0010305646 6.83095e-07 + NA+ AR 1 0.00067190435 4.5501e-07 + NA+ F 1 0.00029134248 1.26469e-07 + NA+ CL 1 0.00079474018 5.67095e-07 + NA+ BR 1 0.0014117207 1.17334e-06 + NA+ CMet 1 0.00079974869 6.38e-07 + NA+ OMet 1 0.00040373684 2.21125e-07 + NA+ NA+ 1 7.2063121e-05 2.1025e-08 + CL- O 1 0.0055883 8.903774e-06 + CL- OM 1 0.0055883 8.903774e-06 + CL- OA 1 0.0055883 1.16325e-05 + CL- OE 1 0.0055883 1.16325e-05 + CL- OW 1 0.0060113 1.678182e-05 + CL- N 1 0.0057998 1.345234e-05 + CL- NT 1 0.0057998 1.345234e-05 + CL- NL 1 0.0057998 1.345234e-05 + CL- NR 1 0.0057998 1.345234e-05 + CL- NZ 1 0.0057998 1.345234e-05 + CL- NE 1 0.0057998 1.345234e-05 + CL- C 1 0.00568465 1.899458e-05 + CL- CH0 1 0.00568465 1.899458e-05 + CL- CH1 1 0.0063403 1.998722e-05 + CL- CH2 1 0.008075775 2.2516347e-05 + CL- CH3 1 0.00972665 2.5392786e-05 + CL- CH4 1 0.013489 6.061308e-05 + CL- CH2r 1 0.008075775 2.2516347e-05 + CL- CR1 1 0.008736125 2.984124e-05 + CL- HC 1 0.001081 1.27182e-06 + CL- H 1 0 0 + CL- DUM 1 0 0 + CL- S 1 0.0117406 3.738944e-05 + CL- CU1+ 1 0.002402875 7.402406e-07 + CL- CU2+ 1 0.002402875 7.402406e-07 + CL- FE 1 0 0 + CL- ZN2+ 1 0.002402875 1.0046344e-06 + CL- MG2+ 1 0.0009494 6.036492e-07 + CL- CA2+ 1 0.00372475 7.296938e-06 + CL- P 1 0.0142645 4.871174e-05 + CL- AR 1 0.009300125 3.244692e-05 + CL- F 1 0.0040326 9.018548e-06 + CL- CL 1 0.01100035 4.043974e-05 + CL- BR 1 0.01954025 8.367128e-05 + CL- CMet 1 0.011069675 4.5496e-05 + CL- OMet 1 0.0055883 1.57685e-05 + CL- NA+ 1 0.0009974575 1.4993e-06 + CL- CL- 1 0.01380625 0.0001069156 + CChl O 1 0.0024394475 1.7359776e-06 + CChl OM 1 0.0024394475 1.7359776e-06 + CChl OA 1 0.0024394475 2.268e-06 + CChl OE 1 0.0024394475 2.268e-06 + CChl OW 1 0.0026240987 3.271968e-06 + CChl N 1 0.0025317731 2.622816e-06 + CChl NT 1 0.0025317731 2.622816e-06 + CChl NL 1 0.0025317731 2.622816e-06 + CChl NR 1 0.0025317731 2.622816e-06 + CChl NZ 1 0.0025317731 2.622816e-06 + CChl NE 1 0.0025317731 2.622816e-06 + CChl C 1 0.002481507 3.703392e-06 + CChl CH0 1 0.002481507 3.703392e-06 + CChl CH1 1 0.0027677163 3.896928e-06 + CChl CH2 1 0.0035252992 4.3900343e-06 + CChl CH3 1 0.0042459518 4.9508565e-06 + CChl CH4 1 0.0058883216 1.1817792e-05 + CChl CH2r 1 0.0035252992 4.3900343e-06 + CChl CR1 1 0.0038135602 5.818176e-06 + CChl HC 1 0.0004718864 2.47968e-07 + CChl H 1 0 0 + CChl DUM 1 0 0 + CChl S 1 0.0051250966 7.289856e-06 + CChl CU1+ 1 0.0010489214 1.4432544e-07 + CChl CU2+ 1 0.0010489214 1.4432544e-07 + CChl FE 1 0 0 + CChl ZN2+ 1 0.0010489214 1.9587456e-07 + CChl MG2+ 1 0.00041443936 1.1769408e-07 + CChl CA2+ 1 0.0016259564 1.4226912e-06 + CChl P 1 0.0062268488 9.497376e-06 + CChl AR 1 0.0040597618 6.326208e-06 + CChl F 1 0.0017603414 1.7583552e-06 + CChl CL 1 0.004801957 7.884576e-06 + CChl BR 1 0.0085298596 1.6313472e-05 + CChl CMet 1 0.0048322193 8.8704e-06 + CChl OMet 1 0.0024394475 3.0744e-06 + CChl NA+ 1 0.00043541779 2.9232e-07 + CChl CL- 1 0.00602681 2.084544e-05 + CChl CChl 1 0.0026308693 4.064256e-06 + CLChl O 1 0.004334666 3.1947671e-06 + CLChl OM 1 0.004334666 3.1947671e-06 + CLChl OA 1 0.004334666 4.1738625e-06 + CLChl OE 1 0.004334666 4.1738625e-06 + CLChl OW 1 0.0046627736 6.0214923e-06 + CLChl N 1 0.0044987198 4.8268401e-06 + CLChl NT 1 0.0044987198 4.8268401e-06 + CLChl NL 1 0.0044987198 4.8268401e-06 + CLChl NR 1 0.0044987198 4.8268401e-06 + CLChl NZ 1 0.0044987198 4.8268401e-06 + CLChl NE 1 0.0044987198 4.8268401e-06 + CLChl C 1 0.0044094016 6.8154537e-06 + CLChl CH0 1 0.0044094016 6.8154537e-06 + CLChl CH1 1 0.0049179684 7.1716233e-06 + CLChl CH2 1 0.0062641209 8.0791004e-06 + CLChl CH3 1 0.007544652 9.1111968e-06 + CLChl CH4 1 0.010462987 2.1748606e-05 + CLChl CH2r 1 0.0062641209 8.0791004e-06 + CLChl CR1 1 0.0067763334 1.0707349e-05 + CLChl HC 1 0.0008384972 4.563423e-07 + CLChl H 1 0 0 + CLChl DUM 1 0 0 + CLChl S 1 0.0091068087 1.3415722e-05 + CLChl CU1+ 1 0.0018638335 2.6560606e-07 + CLChl CU2+ 1 0.0018638335 2.6560606e-07 + CLChl FE 1 0 0 + CLChl ZN2+ 1 0.0018638335 3.6047332e-07 + CLChl MG2+ 1 0.00073641928 2.1659564e-07 + CLChl CA2+ 1 0.0028891697 2.6182176e-06 + CLChl P 1 0.011064517 1.7478281e-05 + CLChl AR 1 0.0072138101 1.1642294e-05 + CLChl F 1 0.0031279591 3.2359492e-06 + CLChl CL 1 0.0085326204 1.4510201e-05 + CLChl BR 1 0.015156748 3.0022129e-05 + CLChl CMet 1 0.0085863936 1.632444e-05 + CLChl OMet 1 0.004334666 5.6579025e-06 + CLChl NA+ 1 0.00077369595 5.379645e-07 + CLChl CL- 1 0.010709067 3.8362434e-05 + CLChl CChl 1 0.0046754 7.4813e-06 + CLChl CLChl 1 0.0083066819 1.3764842e-05 + HChl O 1 0.0002920184 5.6465771e-08 + HChl OM 1 0.0002920184 5.6465771e-08 + HChl OA 1 0.0002920184 7.377075e-08 + HChl OE 1 0.0002920184 7.377075e-08 + HChl OW 1 0.0003141224 1.064266e-07 + HChl N 1 0.0003030704 8.5311774e-08 + HChl NT 1 0.0003030704 8.5311774e-08 + HChl NL 1 0.0003030704 8.5311774e-08 + HChl NR 1 0.0003030704 8.5311774e-08 + HChl NZ 1 0.0003030704 8.5311774e-08 + HChl NE 1 0.0003030704 8.5311774e-08 + HChl C 1 0.0002970532 1.2045944e-07 + HChl CH0 1 0.0002970532 1.2045944e-07 + HChl CH1 1 0.0003313144 1.2675454e-07 + HChl CH2 1 0.0004220022 1.4279371e-07 + HChl CH3 1 0.0005082692 1.6103545e-07 + HChl CH4 1 0.000704872 3.8439479e-07 + HChl CH2r 1 0.0004220022 1.4279371e-07 + HChl CR1 1 0.000456509 1.8924656e-07 + HChl HC 1 5.6488e-05 8.065602e-09 + HChl H 1 0 0 + HChl DUM 1 0 0 + HChl S 1 0.0006135088 2.3711558e-07 + HChl CU1+ 1 0.000125563 4.6944427e-09 + HChl CU2+ 1 0.000125563 4.6944427e-09 + HChl FE 1 0 0 + HChl ZN2+ 1 0.000125563 6.3711698e-09 + HChl MG2+ 1 4.96112e-05 3.8282101e-09 + HChl CA2+ 1 0.000194638 4.6275572e-08 + HChl P 1 0.000745396 3.0891911e-07 + HChl AR 1 0.000485981 2.0577121e-07 + HChl F 1 0.0002107248 5.7193643e-08 + HChl CL 1 0.0005748268 2.5645991e-07 + HChl BR 1 0.001021082 5.3062481e-07 + HChl CMet 1 0.0005784494 2.885256e-07 + HChl OMet 1 0.0002920184 1.0000035e-07 + HChl NA+ 1 5.212246e-05 9.50823e-09 + HChl CL- 1 0.00072145 6.7803516e-07 + HChl CChl 1 0.0003622 0.1745e-06 + HChl CLChl 1 0.0006493 0.3266e-06 + HChl HChl 1 3.76996e-05 4.2999495e-09 + SDmso O 1 0.0048877412 3.9925763e-06 + SDmso OM 1 0.0048877412 3.9925763e-06 + SDmso OA 1 0.0048877412 5.216175e-06 + SDmso OE 1 0.0048877412 5.216175e-06 + SDmso OW 1 0.0052577132 7.5252018e-06 + SDmso N 1 0.0050727272 6.0322166e-06 + SDmso NT 1 0.0050727272 6.0322166e-06 + SDmso NL 1 0.0050727272 6.0322166e-06 + SDmso NR 1 0.0050727272 6.0322166e-06 + SDmso NZ 1 0.0050727272 6.0322166e-06 + SDmso NE 1 0.0050727272 6.0322166e-06 + SDmso C 1 0.0049720126 8.5174342e-06 + SDmso CH0 1 0.0049720126 8.5174342e-06 + SDmso CH1 1 0.0055454692 8.9625478e-06 + SDmso CH2 1 0.0070633821 1.0096643e-05 + SDmso CH3 1 0.0085073006 1.1386479e-05 + SDmso CH4 1 0.011797996 2.7179749e-05 + SDmso CH2r 1 0.0070633821 1.0096643e-05 + SDmso CR1 1 0.0076409495 1.3381228e-05 + SDmso HC 1 0.000945484 5.703018e-07 + SDmso H 1 0 0 + SDmso DUM 1 0 0 + SDmso S 1 0.010268778 1.6765946e-05 + SDmso CU1+ 1 0.0021016465 3.3193419e-07 + SDmso CU2+ 1 0.0021016465 3.3193419e-07 + SDmso FE 1 0 0 + SDmso ZN2+ 1 0.0021016465 4.5049206e-07 + SDmso MG2+ 1 0.0008303816 2.7068471e-07 + SDmso CA2+ 1 0.003257809 3.2720486e-06 + SDmso P 1 0.012476278 2.1843023e-05 + SDmso AR 1 0.0081342455 1.4549651e-05 + SDmso F 1 0.0035270664 4.0440425e-06 + SDmso CL 1 0.0096213274 1.8133743e-05 + SDmso BR 1 0.017090651 3.7519367e-05 + SDmso CMet 1 0.0096819617 2.040104e-05 + SDmso OMet 1 0.0048877412 7.070815e-06 + SDmso NA+ 1 0.00087241453 6.72307e-07 + SDmso CL- 1 0.012075475 4.7942444e-05 + SDmso CChl 1 0.0052712788 9.3473856e-06 + SDmso CLChl 1 0.0093665606 1.720225e-05 + SDmso HChl 1 0.0006310078 3.0404041e-07 + SDmso SDmso 1 0.010561673 2.149806e-05 + CDmso O 1 0.004663258 4.4449982e-06 + CDmso OM 1 0.004663258 4.4449982e-06 + CDmso OA 1 0.004663258 5.80725e-06 + CDmso OE 1 0.004663258 5.80725e-06 + CDmso OW 1 0.005016238 8.377926e-06 + CDmso N 1 0.004839748 6.715762e-06 + CDmso NT 1 0.004839748 6.715762e-06 + CDmso NL 1 0.004839748 6.715762e-06 + CDmso NR 1 0.004839748 6.715762e-06 + CDmso NZ 1 0.004839748 6.715762e-06 + CDmso NE 1 0.004839748 6.715762e-06 + CDmso C 1 0.004743659 9.482594e-06 + CDmso CH0 1 0.004743659 9.482594e-06 + CDmso CH1 1 0.005290778 9.978146e-06 + CDmso CH2 1 0.0067389765 1.1240753e-05 + CDmso CH3 1 0.008116579 1.2676747e-05 + CDmso CH4 1 0.01125614 3.0259644e-05 + CDmso CH2r 1 0.0067389765 1.1240753e-05 + CDmso CR1 1 0.0072900175 1.4897532e-05 + CDmso HC 1 0.00090206 6.34926e-07 + CDmso H 1 0 0 + CDmso DUM 1 0 0 + CDmso S 1 0.009797156 1.8665792e-05 + CDmso CU1+ 1 0.0020051225 3.6954758e-07 + CDmso CU2+ 1 0.0020051225 3.6954758e-07 + CDmso FE 1 0 0 + CDmso ZN2+ 1 0.0020051225 5.0153992e-07 + CDmso MG2+ 1 0.000792244 3.0135756e-07 + CDmso CA2+ 1 0.003108185 3.6428234e-06 + CDmso P 1 0.01190327 2.4318182e-05 + CDmso AR 1 0.0077606575 1.6198356e-05 + CDmso F 1 0.003365076 4.5022964e-06 + CDmso CL 1 0.009179441 2.0188582e-05 + CDmso BR 1 0.016305715 4.1770904e-05 + CDmso CMet 1 0.0092372905 2.27128e-05 + CDmso OMet 1 0.004663258 7.87205e-06 + CDmso NA+ 1 0.00083234645 7.4849e-07 + CDmso CL- 1 0.011520875 5.337508e-05 + CDmso CChl 1 0.0050291806 1.0406592e-05 + CDmso CLChl 1 0.0089363751 1.9151536e-05 + CDmso HChl 1 0.000602027 3.3849299e-07 + CDmso SDmso 1 0.010076599 2.3934129e-05 + CDmso CDmso 1 0.0096138025 2.6646244e-05 + ODmso O 1 0.0022663291 7.4645315e-07 + ODmso OM 1 0.0022663291 7.4645315e-07 + ODmso OA 1 0.0022663291 9.752175e-07 + ODmso OE 1 0.0022663291 9.752175e-07 + ODmso OW 1 0.0024378763 1.4069138e-06 + ODmso N 1 0.0023521027 1.1277849e-06 + ODmso NT 1 0.0023521027 1.1277849e-06 + ODmso NL 1 0.0023521027 1.1277849e-06 + ODmso NR 1 0.0023521027 1.1277849e-06 + ODmso NZ 1 0.0023521027 1.1277849e-06 + ODmso NE 1 0.0023521027 1.1277849e-06 + ODmso C 1 0.0023054038 1.5924218e-06 + ODmso CH0 1 0.0023054038 1.5924218e-06 + ODmso CH1 1 0.0025713019 1.6756404e-06 + ODmso CH2 1 0.003275122 1.8876712e-06 + ODmso CH3 1 0.0039446326 2.1288192e-06 + ODmso CH4 1 0.0054704496 5.0815333e-06 + ODmso CH2r 1 0.003275122 1.8876712e-06 + ODmso CR1 1 0.0035429262 2.501758e-06 + ODmso HC 1 0.0004383984 1.0662378e-07 + ODmso H 1 0 0 + ODmso DUM 1 0 0 + ODmso S 1 0.0047613878 3.1345658e-06 + ODmso CU1+ 1 0.0009744834 6.2058507e-08 + ODmso CU2+ 1 0.0009744834 6.2058507e-08 + ODmso FE 1 0 0 + ODmso ZN2+ 1 0.0009744834 8.4224118e-08 + ODmso MG2+ 1 0.00038502816 5.0607287e-08 + ODmso CA2+ 1 0.0015105684 6.117431e-07 + ODmso P 1 0.0057849528 4.0837775e-06 + ODmso AR 1 0.0037716558 2.7202067e-06 + ODmso F 1 0.0016354166 7.5607529e-07 + ODmso CL 1 0.0044611802 3.3902895e-06 + ODmso BR 1 0.0079245276 7.0146311e-06 + ODmso CMet 1 0.0044892949 3.814184e-06 + ODmso OMet 1 0.0022663291 1.3219615e-06 + ODmso NA+ 1 0.00040451783 1.256947e-07 + ODmso CL- 1 0.00559911 8.9633324e-06 + ODmso CChl 1 0.0024441664 1.7475898e-06 + ODmso CLChl 1 0.0043430509 3.2161373e-06 + ODmso HChl 1 0.00029258328 5.6843478e-08 + ODmso SDmso 1 0.004897196 4.0192831e-06 + ODmso CDmso 1 0.0046722786 4.4747313e-06 + ODmso ODmso 1 0.0022707131 7.5144626e-07 + CCl4 O 1 0.0024394475 2.3738805e-06 + CCl4 OM 1 0.0024394475 2.3738805e-06 + CCl4 OA 1 0.0024394475 3.1014e-06 + CCl4 OE 1 0.0024394475 3.1014e-06 + CCl4 OW 1 0.0026240987 4.4742864e-06 + CCl4 N 1 0.0025317731 3.5865968e-06 + CCl4 NT 1 0.0025317731 3.5865968e-06 + CCl4 NL 1 0.0025317731 3.5865968e-06 + CCl4 NR 1 0.0025317731 3.5865968e-06 + CCl4 NZ 1 0.0025317731 3.5865968e-06 + CCl4 NE 1 0.0025317731 3.5865968e-06 + CCl4 C 1 0.002481507 5.0642416e-06 + CCl4 CH0 1 0.002481507 5.0642416e-06 + CCl4 CH1 1 0.0027677163 5.3288944e-06 + CCl4 CH2 1 0.0035252992 6.0031978e-06 + CCl4 CH3 1 0.0042459518 6.7700998e-06 + CCl4 CH4 1 0.0058883216 1.6160362e-05 + CCl4 CH2r 1 0.0035252992 6.0031978e-06 + CCl4 CR1 1 0.0038135602 7.9561248e-06 + CCl4 HC 1 0.0004718864 3.390864e-07 + CCl4 H 1 0 0 + CCl4 DUM 1 0 0 + CCl4 S 1 0.0051250966 9.9685888e-06 + CCl4 CU1+ 1 0.0010489214 1.9735931e-07 + CCl4 CU2+ 1 0.0010489214 1.9735931e-07 + CCl4 FE 1 0 0 + CCl4 ZN2+ 1 0.0010489214 2.6785069e-07 + CCl4 MG2+ 1 0.00041443936 1.6094198e-07 + CCl4 CA2+ 1 0.0016259564 1.9454738e-06 + CCl4 P 1 0.0062268488 1.2987285e-05 + CCl4 AR 1 0.0040597618 8.6508384e-06 + CCl4 F 1 0.0017603414 2.404481e-06 + CCl4 CL 1 0.004801957 1.0781845e-05 + CCl4 BR 1 0.0085298596 2.2308026e-05 + CCl4 CMet 1 0.0048322193 1.212992e-05 + CCl4 OMet 1 0.0024394475 4.20412e-06 + CCl4 NA+ 1 0.00043541779 3.99736e-07 + CCl4 CL- 1 0.00602681 2.8505312e-05 + CCl4 CChl 1 0.0026308693 5.5577088e-06 + CCl4 CLChl 1 0.0046748042 1.0228004e-05 + CCl4 HChl 1 0.00031493288 1.807744e-07 + CCl4 SDmso 1 0.0052712788 1.2782179e-05 + CCl4 CDmso 1 0.0050291806 1.4230602e-05 + CCl4 ODmso 1 0.0024441664 2.3897596e-06 + CCl4 CCl4 1 0.0026308693 7.5999462e-06 + CLCl4 O 1 0.0041472796 3.0768825e-06 + CLCl4 OM 1 0.0041472796 3.0768825e-06 + CLCl4 OA 1 0.0041472796 4.01985e-06 + CLCl4 OE 1 0.0041472796 4.01985e-06 + CLCl4 OW 1 0.0044612032 5.7993036e-06 + CLCl4 N 1 0.0043042414 4.6487332e-06 + CLCl4 NT 1 0.0043042414 4.6487332e-06 + CLCl4 NL 1 0.0043042414 4.6487332e-06 + CLCl4 NR 1 0.0043042414 4.6487332e-06 + CLCl4 NZ 1 0.0043042414 4.6487332e-06 + CLCl4 NE 1 0.0043042414 4.6487332e-06 + CLCl4 C 1 0.0042187844 6.5639684e-06 + CLCl4 CH0 1 0.0042187844 6.5639684e-06 + CLCl4 CH1 1 0.004705366 6.9069956e-06 + CLCl4 CH2 1 0.0059933247 7.7809875e-06 + CLCl4 CH3 1 0.0072184988 8.7750002e-06 + CLCl4 CH4 1 0.010010675 2.0946098e-05 + CLCl4 CH2r 1 0.0059933247 7.7809875e-06 + CLCl4 CR1 1 0.0064833944 1.0312255e-05 + CLCl4 HC 1 0.0008022492 4.395036e-07 + CLCl4 H 1 0 0 + CLCl4 DUM 1 0 0 + CLCl4 S 1 0.0087131239 1.2920691e-05 + CLCl4 CU1+ 1 0.0017832604 2.5580539e-07 + CLCl4 CU2+ 1 0.0017832604 2.5580539e-07 + CLCl4 FE 1 0 0 + CLCl4 ZN2+ 1 0.0017832604 3.4717211e-07 + CLCl4 MG2+ 1 0.00070458408 2.0860342e-07 + CLCl4 CA2+ 1 0.0027642717 2.5216072e-06 + CLCl4 P 1 0.010586201 1.6833345e-05 + CLCl4 AR 1 0.0069019592 1.1212702e-05 + CLCl4 F 1 0.0029927383 3.116545e-06 + CLCl4 CL 1 0.0081637576 1.3974785e-05 + CLCl4 BR 1 0.014501526 2.8914334e-05 + CLCl4 CMet 1 0.0082152062 1.572208e-05 + CLCl4 OMet 1 0.0041472796 5.44913e-06 + CLCl4 NA+ 1 0.00074024929 5.18114e-07 + CLCl4 CL- 1 0.010246117 3.6946888e-05 + CLCl4 CChl 1 0.0044727137 7.2035712e-06 + CLCl4 CLChl 1 0.0079475863 1.3256929e-05 + CLCl4 HChl 1 0.00053541414 2.3430902e-07 + CLCl4 SDmso 1 0.0089616468 1.6567499e-05 + CLCl4 CDmso 1 0.008550058 1.8444858e-05 + CLCl4 ODmso 1 0.0041553021 3.0974642e-06 + CLCl4 CCl4 1 0.0044727137 9.8505978e-06 + CLCl4 CLCl4 1 0.0076040144 1.2767758e-05 + FTFE O 1 0.0016322592 8.611e-07 + FTFE OM 1 0.0016322592 8.611e-07 + FTFE OA 1 0.0016322592 1.125e-06 + FTFE OE 1 0.0016322592 1.125e-06 + FTFE OW 1 0.0017558112 1.623e-06 + FTFE N 1 0.0016940352 1.301e-06 + FTFE NT 1 0.0016940352 1.301e-06 + FTFE NL 1 0.0016940352 1.301e-06 + FTFE NR 1 0.0016940352 1.301e-06 + FTFE NZ 1 0.0016940352 1.301e-06 + FTFE NE 1 0.0016940352 1.301e-06 + FTFE C 1 0.0016604016 1.837e-06 + FTFE CH0 1 0.0016604016 1.837e-06 + FTFE CH1 1 0.0018519072 1.933e-06 + FTFE CH2 1 0.0023588136 2.1775964e-06 + FTFE CH3 1 0.0028410096 2.455782e-06 + FTFE CH4 1 0.003939936 5.862e-06 + FTFE CH2r 1 0.0023588136 2.1775964e-06 + FTFE CR1 1 0.002551692 2.886e-06 + FTFE HC 1 0.000315744 1.23e-07 + FTFE H 1 0 0 + FTFE DUM 1 0 0 + FTFE S 1 0.0034292544 3.616e-06 + FTFE CU1+ 1 0.000701844 7.159e-08 + FTFE CU2+ 1 0.000701844 7.159e-08 + FTFE FE 1 0 0 + FTFE ZN2+ 1 0.000701844 9.716e-08 + FTFE MG2+ 1 0.0002773056 5.838e-08 + FTFE CA2+ 1 0.001087944 7.057e-07 + FTFE P 1 0.004166448 4.711e-06 + FTFE AR 1 0.002716428 3.138e-06 + FTFE F 1 0.0011778624 8.722e-07 + FTFE CL 1 0.0032130384 3.911e-06 + FTFE BR 1 0.005707416 8.092e-06 + FTFE CMet 1 0.0032332872 4.4e-06 + FTFE OMet 1 0.0016322592 1.525e-06 + FTFE NA+ 1 0.00029134248 1.45e-07 + FTFE CL- 1 0.0040326 1.034e-05 + FTFE CChl 1 0.0017603414 2.016e-06 + FTFE CLChl 1 0.0031279591 3.7101e-06 + FTFE HChl 1 0.0002107248 6.5574e-08 + FTFE SDmso 1 0.0035270664 4.6366e-06 + FTFE CDmso 1 0.003365076 5.162e-06 + FTFE ODmso 1 0.0016354166 8.6686e-07 + FTFE CCl4 1 0.0017603414 2.7568e-06 + FTFE CLCl4 1 0.0029927383 3.5732e-06 + FTFE FTFE 1 0.0011778624 1e-06 + CTFE O 1 0.0023009528 1.5818407e-06 + CTFE OM 1 0.0023009528 1.5818407e-06 + CTFE OA 1 0.0023009528 2.066625e-06 + CTFE OE 1 0.0023009528 2.066625e-06 + CTFE OW 1 0.0024751208 2.981451e-06 + CTFE N 1 0.0023880368 2.389937e-06 + CTFE NT 1 0.0023880368 2.389937e-06 + CTFE NL 1 0.0023880368 2.389937e-06 + CTFE NR 1 0.0023880368 2.389937e-06 + CTFE NZ 1 0.0023880368 2.389937e-06 + CTFE NE 1 0.0023880368 2.389937e-06 + CTFE C 1 0.0023406244 3.374569e-06 + CTFE CH0 1 0.0023406244 3.374569e-06 + CTFE CH1 1 0.0026105848 3.550921e-06 + CTFE CH2 1 0.0033251574 4.0002446e-06 + CTFE CH3 1 0.0040048964 4.5112715e-06 + CTFE CH4 1 0.005554024 1.0768494e-05 + CTFE CH2r 1 0.0033251574 4.0002446e-06 + CTFE CR1 1 0.003597053 5.301582e-06 + CTFE HC 1 0.000445096 2.25951e-07 + CTFE H 1 0 0 + CTFE DUM 1 0 0 + CTFE S 1 0.0048341296 6.642592e-06 + CTFE CU1+ 1 0.000989371 1.3151083e-07 + CTFE CU2+ 1 0.000989371 1.3151083e-07 + CTFE FE 1 0 0 + CTFE ZN2+ 1 0.000989371 1.7848292e-07 + CTFE MG2+ 1 0.0003909104 1.0724406e-07 + CTFE CA2+ 1 0.001533646 1.2963709e-06 + CTFE P 1 0.005873332 8.654107e-06 + CTFE AR 1 0.003829277 5.764506e-06 + CTFE F 1 0.0016604016 1.6022314e-06 + CTFE CL 1 0.0045293356 7.184507e-06 + CTFE BR 1 0.008045594 1.4865004e-05 + CTFE CMet 1 0.0045578798 8.0828e-06 + CTFE OMet 1 0.0023009528 2.801425e-06 + CTFE NA+ 1 0.00041069782 2.66365e-07 + CTFE CL- 1 0.00568465 1.899458e-05 + CTFE CChl 1 0.002481507 3.703392e-06 + CTFE CLChl 1 0.0044094016 6.8154537e-06 + CTFE HChl 1 0.0002970532 1.2045944e-07 + CTFE SDmso 1 0.0049720126 8.5174342e-06 + CTFE CDmso 1 0.004743659 9.482594e-06 + CTFE ODmso 1 0.0023054038 1.5924218e-06 + CTFE CCl4 1 0.002481507 5.0642416e-06 + CTFE CLCl4 1 0.0042187844 6.5639684e-06 + CTFE FTFE 1 0.0016604016 1.837e-06 + CTFE CTFE 1 0.0023406244 3.374569e-06 + CHTFE O 1 0.0040088324 4.3718047e-06 + CHTFE OM 1 0.0040088324 4.3718047e-06 + CHTFE OA 1 0.0040088324 5.711625e-06 + CHTFE OE 1 0.0040088324 5.711625e-06 + CHTFE OW 1 0.0043122764 8.239971e-06 + CHTFE N 1 0.0041605544 6.605177e-06 + CHTFE NT 1 0.0041605544 6.605177e-06 + CHTFE NL 1 0.0041605544 6.605177e-06 + CHTFE NR 1 0.0041605544 6.605177e-06 + CHTFE NZ 1 0.0041605544 6.605177e-06 + CHTFE NE 1 0.0041605544 6.605177e-06 + CHTFE C 1 0.0040779502 9.326449e-06 + CHTFE CH0 1 0.0040779502 9.326449e-06 + CHTFE CH1 1 0.0045482884 9.813841e-06 + CHTFE CH2 1 0.0057932517 1.1055657e-05 + CHTFE CH3 1 0.0069775262 1.2468005e-05 + CHTFE CH4 1 0.009676492 2.9761374e-05 + CHTFE CH2r 1 0.0057932517 1.1055657e-05 + CHTFE CR1 1 0.0062669615 1.4652222e-05 + CHTFE HC 1 0.000775468 6.24471e-07 + CHTFE H 1 0 0 + CHTFE DUM 1 0 0 + CHTFE S 1 0.0084222568 1.8358432e-05 + CHTFE CU1+ 1 0.0017237305 3.6346243e-07 + CHTFE CU2+ 1 0.0017237305 3.6346243e-07 + CHTFE FE 1 0 0 + CHTFE ZN2+ 1 0.0017237305 4.9328132e-07 + CHTFE MG2+ 1 0.0006810632 2.9639526e-07 + CHTFE CA2+ 1 0.002671993 3.5828389e-06 + CHTFE P 1 0.010232806 2.3917747e-05 + CHTFE AR 1 0.0066715535 1.5931626e-05 + CHTFE F 1 0.0028928328 4.4281594e-06 + CHTFE CL 1 0.0078912298 1.9856147e-05 + CHTFE BR 1 0.014017427 4.1083084e-05 + CHTFE CMet 1 0.0079409609 2.23388e-05 + CHTFE OMet 1 0.0040088324 7.742425e-06 + CHTFE NA+ 1 0.00071553781 7.36165e-07 + CHTFE CL- 1 0.009904075 5.249618e-05 + CHTFE CChl 1 0.0043234027 1.0235232e-05 + CHTFE CLChl 1 0.0076822749 1.8836178e-05 + CHTFE HChl 1 0.0005175406 3.329192e-07 + CHTFE SDmso 1 0.0086624833 2.3540018e-05 + CHTFE CDmso 1 0.0082646345 2.6207474e-05 + CHTFE ODmso 1 0.0040165871 4.4010482e-06 + CHTFE CCl4 1 0.0043234027 1.3996274e-05 + CHTFE CLCl4 1 0.0073501723 1.8141136e-05 + CHTFE FTFE 1 0.0028928328 5.077e-06 + CHTFE CTFE 1 0.0040779502 9.326449e-06 + CHTFE CHTFE 1 0.0071048041 2.5775929e-05 + OTFE O 1 0.0022619536 1.0565697e-06 + OTFE OM 1 0.0022619536 1.0565697e-06 + OTFE OA 1 0.0022619536 1.380375e-06 + OTFE OE 1 0.0022619536 1.380375e-06 + OTFE OW 1 0.0024331696 1.991421e-06 + OTFE N 1 0.0023475616 1.596327e-06 + OTFE NT 1 0.0023475616 1.596327e-06 + OTFE NL 1 0.0023475616 1.596327e-06 + OTFE NR 1 0.0023475616 1.596327e-06 + OTFE NZ 1 0.0023475616 1.596327e-06 + OTFE NE 1 0.0023475616 1.596327e-06 + OTFE C 1 0.0023009528 2.253999e-06 + OTFE CH0 1 0.0023009528 2.253999e-06 + OTFE CH1 1 0.0025663376 2.371791e-06 + OTFE CH2 1 0.0032687988 2.6719108e-06 + OTFE CH3 1 0.0039370168 3.0132445e-06 + OTFE CH4 1 0.005459888 7.192674e-06 + OTFE CH2r 1 0.0032687988 2.6719108e-06 + OTFE CR1 1 0.003536086 3.541122e-06 + OTFE HC 1 0.000437552 1.50921e-07 + OTFE H 1 0 0 + OTFE DUM 1 0 0 + OTFE S 1 0.0047521952 4.436832e-06 + OTFE CU1+ 1 0.000972602 8.784093e-08 + OTFE CU2+ 1 0.000972602 8.784093e-08 + OTFE FE 1 0 0 + OTFE ZN2+ 1 0.000972602 1.1921532e-07 + OTFE MG2+ 1 0.0003842848 7.163226e-08 + OTFE CA2+ 1 0.001507652 8.658939e-07 + OTFE P 1 0.005773784 5.780397e-06 + OTFE AR 1 0.003764374 3.850326e-06 + OTFE F 1 0.0016322592 1.0701894e-06 + OTFE CL 1 0.0044525672 4.798797e-06 + OTFE BR 1 0.007909228 9.928884e-06 + OTFE CMet 1 0.0044806276 5.3988e-06 + OTFE OMet 1 0.0022619536 1.871175e-06 + OTFE NA+ 1 0.00040373684 1.77915e-07 + OTFE CL- 1 0.0055883 1.268718e-05 + OTFE CChl 1 0.0024394475 2.473632e-06 + OTFE CLChl 1 0.004334666 4.5522927e-06 + OTFE HChl 1 0.0002920184 8.0459298e-08 + OTFE SDmso 1 0.0048877412 5.6891082e-06 + OTFE CDmso 1 0.004663258 6.333774e-06 + OTFE ODmso 1 0.0022663291 1.0636372e-06 + OTFE CCl4 1 0.0024394475 3.3825936e-06 + OTFE CLCl4 1 0.0041472796 4.3843164e-06 + OTFE FTFE 1 0.0016322592 1.227e-06 + OTFE CTFE 1 0.0023009528 2.253999e-06 + OTFE CHTFE 1 0.0040088324 6.229479e-06 + OTFE OTFE 1 0.0022619536 1.505529e-06 + CUrea O 1 0.0033247294 3.174359e-06 + CUrea OM 1 0.0033247294 3.174359e-06 + CUrea OA 1 0.0033247294 4.1472e-06 + CUrea OE 1 0.0033247294 4.1472e-06 + CUrea OW 1 0.003576391 5.9830272e-06 + CUrea N 1 0.0034505602 4.7960064e-06 + CUrea NT 1 0.0034505602 4.7960064e-06 + CUrea NL 1 0.0034505602 4.7960064e-06 + CUrea NR 1 0.0034505602 4.7960064e-06 + CUrea NZ 1 0.0034505602 4.7960064e-06 + CUrea NE 1 0.0034505602 4.7960064e-06 + CUrea C 1 0.0033820523 6.7719168e-06 + CUrea CH0 1 0.0033820523 6.7719168e-06 + CUrea CH1 1 0.0037721278 7.1258112e-06 + CUrea CH2 1 0.0048046394 8.0274914e-06 + CUrea CH3 1 0.0057868187 9.0529948e-06 + CUrea CH4 1 0.0080252088 2.1609677e-05 + CUrea CH2r 1 0.0048046394 8.0274914e-06 + CUrea CR1 1 0.0051975111 1.063895e-05 + CUrea HC 1 0.0006431352 4.534272e-07 + CUrea H 1 0 0 + CUrea DUM 1 0 0 + CUrea S 1 0.0069850075 1.3330022e-05 + CUrea CU1+ 1 0.0014295777 2.6390938e-07 + CUrea CU2+ 1 0.0014295777 2.6390938e-07 + CUrea FE 1 0 0 + CUrea ZN2+ 1 0.0014295777 3.5817062e-07 + CUrea MG2+ 1 0.00056484048 2.1521203e-07 + CUrea CA2+ 1 0.0022160202 2.6014925e-06 + CUrea P 1 0.0084865884 1.736663e-05 + CUrea AR 1 0.0055330599 1.1567923e-05 + CUrea F 1 0.0023991739 3.2152781e-06 + CUrea CL 1 0.0065445997 1.441751e-05 + CUrea BR 1 0.011625368 2.9830349e-05 + CUrea CMet 1 0.0065858443 1.622016e-05 + CUrea OMet 1 0.0033247294 5.62176e-06 + CUrea NA+ 1 0.00059343203 5.34528e-07 + CUrea CL- 1 0.008213955 3.8117376e-05 + CUrea CChl 1 0.0035856186 7.4317824e-06 + CUrea CLChl 1 0.0063713027 1.3676913e-05 + CUrea HChl 1 0.00042922284 2.4173199e-07 + CUrea SDmso 1 0.0071842396 1.7092362e-05 + CUrea CDmso 1 0.0068542833 1.9029197e-05 + CUrea ODmso 1 0.0033311607 3.1955927e-06 + CUrea CCl4 1 0.0035856186 1.0162668e-05 + CUrea CLCl4 1 0.0060958731 1.3172244e-05 + CUrea FTFE 1 0.0023991739 3.6864e-06 + CUrea CTFE 1 0.0033820523 6.7719168e-06 + CUrea CHTFE 1 0.0058923767 1.8715853e-05 + CUrea OTFE 1 0.0033247294 4.5232128e-06 + CUrea CUrea 1 0.0048868488 1.3589545e-05 + OUrea O 1 0.0023123672 1.085761e-06 + OUrea OM 1 0.0023123672 1.085761e-06 + OUrea OA 1 0.0023123672 1.4185125e-06 + OUrea OE 1 0.0023123672 1.4185125e-06 + OUrea OW 1 0.0024873992 2.0464407e-06 + OUrea N 1 0.0023998832 1.6404309e-06 + OUrea NT 1 0.0023998832 1.6404309e-06 + OUrea NL 1 0.0023998832 1.6404309e-06 + OUrea NR 1 0.0023998832 1.6404309e-06 + OUrea NZ 1 0.0023998832 1.6404309e-06 + OUrea NE 1 0.0023998832 1.6404309e-06 + OUrea C 1 0.0023522356 2.3162733e-06 + OUrea CH0 1 0.0023522356 2.3162733e-06 + OUrea CH1 1 0.0026235352 2.4373197e-06 + OUrea CH2 1 0.0033416526 2.7457313e-06 + OUrea CH3 1 0.0040247636 3.0964955e-06 + OUrea CH4 1 0.005581576 7.3913958e-06 + OUrea CH2r 1 0.0033416526 2.7457313e-06 + OUrea CR1 1 0.003614897 3.6389574e-06 + OUrea HC 1 0.000447304 1.550907e-07 + OUrea H 1 0 0 + OUrea DUM 1 0 0 + OUrea S 1 0.0048581104 4.5594144e-06 + OUrea CU1+ 1 0.000994279 9.0267831e-08 + OUrea CU2+ 1 0.000994279 9.0267831e-08 + OUrea FE 1 0 0 + OUrea ZN2+ 1 0.000994279 1.2250904e-07 + OUrea MG2+ 1 0.0003928496 7.3611342e-08 + OUrea CA2+ 1 0.001541254 8.8981713e-07 + OUrea P 1 0.005902468 5.9400999e-06 + OUrea AR 1 0.003848273 3.9567042e-06 + OUrea F 1 0.0016686384 1.099757e-06 + OUrea CL 1 0.0045518044 4.9313799e-06 + OUrea BR 1 0.008085506 1.0203203e-05 + OUrea CMet 1 0.0045804902 5.54796e-06 + OUrea OMet 1 0.0023123672 1.9228725e-06 + OUrea NA+ 1 0.00041273518 1.828305e-07 + OUrea CL- 1 0.00571285 1.3037706e-05 + OUrea CChl 1 0.002493817 2.5419744e-06 + OUrea CLChl 1 0.0044312754 4.6780651e-06 + OUrea HChl 1 0.0002985268 8.2682257e-08 + OUrea SDmso 1 0.0049966774 5.8462889e-06 + OUrea CDmso 1 0.004767191 6.5087658e-06 + OUrea ODmso 1 0.0023168402 1.0930238e-06 + OUrea CCl4 1 0.002493817 3.4760491e-06 + OUrea CLCl4 1 0.0042397126 4.5054479e-06 + OUrea FTFE 1 0.0016686384 1.2609e-06 + OUrea CTFE 1 0.0023522356 2.3162733e-06 + OUrea CHTFE 1 0.0040981798 6.4015893e-06 + OUrea OTFE 1 0.0023123672 1.5471243e-06 + OUrea CUrea 1 0.0033988297 4.6481818e-06 + OUrea OUrea 1 0.0023639044 1.5898688e-06 + NUrea O 1 0.0027538667 1.7116085e-06 + NUrea OM 1 0.0027538667 1.7116085e-06 + NUrea OA 1 0.0027538667 2.2361625e-06 + NUrea OE 1 0.0027538667 2.2361625e-06 + NUrea OW 1 0.0029623175 3.2260371e-06 + NUrea N 1 0.0028580921 2.5859977e-06 + NUrea NT 1 0.0028580921 2.5859977e-06 + NUrea NL 1 0.0028580921 2.5859977e-06 + NUrea NR 1 0.0028580921 2.5859977e-06 + NUrea NZ 1 0.0028580921 2.5859977e-06 + NUrea NE 1 0.0028580921 2.5859977e-06 + NUrea C 1 0.0028013471 3.6514049e-06 + NUrea CH0 1 0.0028013471 3.6514049e-06 + NUrea CH1 1 0.0031244459 3.8422241e-06 + NUrea CH2 1 0.0039796732 4.3284084e-06 + NUrea CH3 1 0.0047932103 4.8813579e-06 + NUrea CH4 1 0.0066472644 1.1651897e-05 + NUrea CH2r 1 0.0039796732 4.3284084e-06 + NUrea CR1 1 0.0043050881 5.7365022e-06 + NUrea HC 1 0.0005327076 2.444871e-07 + NUrea H 1 0 0 + NUrea DUM 1 0 0 + NUrea S 1 0.0057856678 7.1875232e-06 + NUrea CU1+ 1 0.0011841163 1.4229944e-07 + NUrea CU2+ 1 0.0011841163 1.4229944e-07 + NUrea FE 1 0 0 + NUrea ZN2+ 1 0.0011841163 1.9312493e-07 + NUrea MG2+ 1 0.00046785624 1.1604193e-07 + NUrea CA2+ 1 0.0018355251 1.4027199e-06 + NUrea P 1 0.0070294242 9.3640547e-06 + NUrea AR 1 0.0045830224 6.2374026e-06 + NUrea F 1 0.001987231 1.7336719e-06 + NUrea CL 1 0.0054208789 7.7738947e-06 + NUrea BR 1 0.0096292689 1.6084468e-05 + NUrea CMet 1 0.0054550416 8.74588e-06 + NUrea OMet 1 0.0027538667 3.0312425e-06 + NUrea NA+ 1 0.00049153857 2.882165e-07 + NUrea CL- 1 0.0068036025 2.0552818e-05 + NUrea CChl 1 0.0029699607 4.0072032e-06 + NUrea CLChl 1 0.0052773373 7.3745658e-06 + NUrea HChl 1 0.00035552442 1.3034144e-07 + NUrea SDmso 1 0.0059506913 9.2161698e-06 + NUrea CDmso 1 0.0056773891 1.0260507e-05 + NUrea ODmso 1 0.0027591938 1.7230576e-06 + NUrea CCl4 1 0.0029699607 5.4796914e-06 + NUrea CLCl4 1 0.0050491995 7.1024496e-06 + NUrea FTFE 1 0.001987231 1.9877e-06 + NUrea CTFE 1 0.0028013471 3.6514049e-06 + NUrea CHTFE 1 0.0048806439 1.0091553e-05 + NUrea OTFE 1 0.0027538667 2.4389079e-06 + NUrea CUrea 1 0.0040477671 7.3274573e-06 + NUrea OUrea 1 0.0028152439 2.5062909e-06 + NUrea NUrea 1 0.0033527574 3.9509513e-06 + SI O 1 0.005773784 4.0566421e-06 + SI OM 1 0.005773784 4.0566421e-06 + SI OA 1 0.005773784 5.299875e-06 + SI OE 1 0.005773784 5.299875e-06 + SI OW 1 0.006210824 7.645953e-06 + SI N 1 0.005992304 6.129011e-06 + SI NT 1 0.005992304 6.129011e-06 + SI NL 1 0.005992304 6.129011e-06 + SI NR 1 0.005992304 6.129011e-06 + SI NZ 1 0.005992304 6.129011e-06 + SI NE 1 0.005992304 6.129011e-06 + SI C 1 0.005873332 8.654107e-06 + SI CH0 1 0.005873332 8.654107e-06 + SI CH1 1 0.006550744 9.106363e-06 + SI CH2 1 0.008343822 1.0258657e-05 + SI CH3 1 0.010049492 1.1569189e-05 + SI CH4 1 0.01393672 2.7615882e-05 + SI CH2r 1 0.008343822 1.0258657e-05 + SI CR1 1 0.00902609 1.3595946e-05 + SI HC 1 0.00111688 5.79453e-07 + SI H 1 0 0 + SI DUM 1 0 0 + SI S 1 0.012130288 1.7034976e-05 + SI CU1+ 1 0.00248263 3.3726049e-07 + SI CU2+ 1 0.00248263 3.3726049e-07 + SI FE 1 0 0 + SI ZN2+ 1 0.00248263 4.5772076e-07 + SI MG2+ 1 0.000980912 2.7502818e-07 + SI CA2+ 1 0.00384838 3.3245527e-06 + SI P 1 0.01473796 2.2193521e-05 + SI AR 1 0.00960881 1.4783118e-05 + SI F 1 0.004166448 4.1089342e-06 + SI CL 1 0.011365468 1.8424721e-05 + SI BR 1 0.02018882 3.8121412e-05 + SI CMet 1 0.011437094 2.07284e-05 + SI OMet 1 0.005773784 7.184275e-06 + SI NA+ 1 0.0010305646 6.83095e-07 + SI CL- 1 0.0142645 4.871174e-05 + SI CChl 1 0.0062268488 9.497376e-06 + SI CLChl 1 0.011064517 1.7478281e-05 + SI HChl 1 0.000745396 3.0891911e-07 + SI SDmso 1 0.012476278 2.1843023e-05 + SI CDmso 1 0.01190327 2.4318182e-05 + SI ODmso 1 0.0057849528 4.0837775e-06 + SI CCl4 1 0.0062268488 1.2987285e-05 + SI CLCl4 1 0.010586201 1.6833345e-05 + SI FTFE 1 0.004166448 4.711e-06 + SI CTFE 1 0.005873332 8.654107e-06 + SI CHTFE 1 0.010232806 2.3917747e-05 + SI OTFE 1 0.005773784 5.780397e-06 + SI CUrea 1 0.0084865884 1.736663e-05 + SI OUrea 1 0.005902468 5.9400999e-06 + SI NUrea 1 0.0070294242 9.3640547e-06 + SI SI 1 0.01473796 2.2193521e-05 +; Table 2.5.2.1 +; GROMOS bond-stretching parameters +; +; +; Bond type code +; Force constant +; Ideal bond length +; Examples of usage in terms of non-bonded atom types +; +; +; ICB(H)[N] CB[N] B0[N] +; +; H - OA 750 +; +; H - N (all) 895 +; +; HC - C 700 +; +; C - O (CO in heme) 2220 +; +; C - O 1200 +; +; C - OM 1000 +; +; CR1 - NR (6-ring) 1000 +; +; H - S 750 +; +; C - NT, NL 900 +; +; C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 +; +; C - N, NZ, NE 900 +; +; C - NR (no H) (6-ring) 1000 +; +; C - OA 900 +; +; C - NR (heme) 1000 +; +; CH2 - C, CR1 (6-ring) 800 +; +; C, CR1 - CH2, C, CR1 (6-ring) 1000 +; +; C, CR1, CH2 - NR (6-ring) 800 +; +; CHn - OA 800 +; +; CHn - OM 900 +; +; CHn - OA (sugar) 600 +; +; CHn - N, NT, NL, NZ, NE 900 +; +; CHn - NR (5-ring) 600 +; +; CHn - NR (6-ring) 800 +; +; O, OM - P 900 +; +; O - S 900 +; +; CHn - CHn (sugar) 600 +; +; C, CHn - C, CHn 800 +; +; OA - P 600 +; +; OA - SI 600 +; +; FE - C (Heme) +; +; CH3 - S 900 +; +; CH2 - S 900 +; +; CH1 - SI 600 +; +; NR - FE 120 +; +; NR (heme) - FE 120 +; +; S - S 1000 +; +; NR - FE 126 +; +; HWat - OWat 1110 +; +; HChl - CChl 700 +; +; CChl - CLChl 1200 +; +; ODmso - SDmso 900 +; +; SDmso - CDmso 890 +; +; CCl4 - CLCl4 1200 +; +; CUrea - OUrea 1000 +; +; CUrea - NUrea 900 +; +; HWat - HWat 1110 +; +; HChl - CLChl 700 +; +; CLChl - CLChl 1200 +; +; ODmso - CDmso 890 +; +; CDmso - CDmso 890 +; +; HMet - CMet 820 +; +; CLCl4 - CLCl4 1200 +; +;--- +; Table 2.5.3.1. +; GROMOS bond-angle bending parameters +; +; +; Bond-angle type code +; Force constant +; Ideal bond angle +; Example of usage in terms of non-bonded atom types +; +; +; ICT(H)[N] CT[N] (T0[N]) +; +; NR(heme) - FE - C 90 +; +; NR(heme) - FE - NR(heme) 100 +; +; H - S - CH2 95 +; +; CH2 - S - CH3 110 +; +; OA - P - OA 95 +; +; CH2 - S - S 110 +; +; NR, C, CR1(5-ring) 100 +; +; CHn - CHn - CHn, NR(6-ring) (sugar) 60 +; +; CHn, OA - CHn - OA, NR(ring) (sugar) 68 +; +; H - NL, NT - H, CHn - OA - CHn(sugar) 80 +; +; H - NL - C, CHn H - NT - CHn 90 +; +; X - OA, SI - X 95 +; +; CHn,C - CHn - C, CHn, OA, OM, N, NE 110 +; +; OM - P - OA 95 +; +; CHn - CHn - C, CHn, OA, NR, NT, NL 110 +; +; CHn - CH2 - S 110 +; +; NR(heme) - FE - NR 10 +; +; H - N - CHn 90 +; +; CHn, C - C - OA, N, NT, NL 120 +; +; H - NE - CH2 90 +; +; CH2 - N - CH1 120 +; +; CH3 - N - C, CHn - C - OM 120 +; +; H - NT, NZ, NE - C 70 +; +; H - NT, NZ - H 80 +; +; H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 +; +; P, SI - OA - CHn, P 95 +; +; N, C, CR1 (6-ring, no H) 100 +; +; NZ - C - NZ, NE 120 +; +; OM - P - OM 140 +; +; O - C - CHn, C CH3 - N - CHn 120 +; +; CH1, CH2 - N - C 120 +; +; H - N - C 70 +; +; O - C - OA, N, NT, NL C - NE - CH2 120 +; +; FE - NR - CR1 (5-ring) 60 +; +; - 120 +; +; H, HC - 5-ring 90 +; +; X(noH) - 5-ring 100 +; +; OM - C - OM 120 +; +; 5, 6 ring connnection 100 +; +; SI - OA - SI 95 +; +; Fe - C - O (heme) 57 +; +; HWat - OWat - HWat 92 +; +; HChl - CChl - CLChl 105 +; +; CLChl - CChl - CLChl 131 +; +; CDmso - SDmso - CDmso 110 +; +; CDmso - SDmso - ODmso 110 +; +; HMet - OMet - CMet 95 +; +; CLCl4 - CCl4 - CLCl4 131 +; +; FTFE - CTFE - FTFE 100 +; +; HTFE - OTFE - CHTFE 85 +; +; OTFE - CHTFE - CTFE 97 +; +; CHTFE - CTFE - FTFE 95 +; +; NUrea - CUrea - NUrea 120 +; +; OUrea - CUrea - NUrea 120 +; +; Table 2.5.4.1 +; GROMOS improper (harmonic) dihedral angle parameters +; +; +; Improper dihedral-angle type code +; Force constant +; Ideal improper dihedral angle +; Example of usage +; +; +; ICQ(H)[N] CQ[N] (Q0[N]) +; +; planar groups 40 +; +; tetrahedral centres 80 +; +; heme iron 160 +; +; Table 2.5.5.1 (Note: changes with respect to the 43A1 table) +; GROMOS (trigonometric) dihedral torsional angle parameters +; +; +; Dihedral-angle type code +; Force constant +; Phase shift +; Multiplicity +; Example of usage in terms of non-bonded atom types +; +; +; ICP(H)[N] CP[N] PD[N] NP[N] +; +; CHn-CHn-CHn-OA (sugar) 0.6 +; +; OA-CHn-OA-CHn,H (beta sugar) 0.8 +; +; OA-CHn-CHn-OA (sugar) 1.2 +; +; N-CHn-CHn-OA (lipid) 1.4 +; +; OA-CHn-CHn-OA (sugar) 2.2 +; +; OA-CHn-OA-CHn,H (alpha sugar) 2.3 +; +; P-O5*-C5*-C4* (dna) 0.7 +; +; O5*-C5*-C4*-O4* (dna) 1.3 +; +; C1-C2-CAB-CBB (heme) 0.4 +; +; -C-C- 1.4 +; +; -C-OA,OE- (at ring) 1.7 +; +; -C-OA,OE- (carboxyl) 4.0 +; +; CHn-OE-C-CHn (ester lipid) 5.7 +; +; -C-N,NT,NE,NZ,NR- 8.0 +; +; -C-CR1- (6-ring) 10.0 +; +; -CH1(sugar)-NR(base) 0.0 +; +; O-CH1-CHn-no O 0.1 +; +; O-CH1-CHn-O 0.5 +; +; -OA-P- 0.75 +; +; O-P-O- (dna, lipids) 1.2 +; +; -S-S- 4.0 +; +; -OA-P- 0.25 +; +; -CHn-OA(no sugar)- 0.3 +; +; HTFE-OTFE-CHTFE-CTFE 0.3 +; +; O5*-C5*-C4*-O4* (dna) 0.6 +; +; -CH2-S- 0.7 +; +; O-P-O- (dna, lipids) 0.8 +; +; OA-CHn-OA-CHn,H (alpha sugar) 0.9 +; +; -C,CHn,SI- 0.9 +; +; CHn-CHn-OA-H (sugar) 0.9 +; +; HC-C-S- 1.0 +; +; AO-CHn-OA-CHn,H (beta sugar) +; +; HC-C-C- 1.3 +; +; -CHn,SI-CHn- 1.4 +; +; OA-CHn-CHn-OA (sugar) 1.8 +; +; N-CHn-CHn-OA (lipid) 2.1 +; +; OA-CHn-CHn-OA (sugar) 2.3 +; +; -NR-FE- 0.0 +; +; -CHn-N,NE- 0.24 +; +; -CHn-C,NR(ring), CR1- 0.24 +; +; -CHn-NT- 0.9 +; +; get the constraint distances for dummy atom constructions + +; These constraints are used for vsite constructions as generated by pdb2gmx. +; Values depend on the details of the forcefield, vis. bondlengths and angles +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. + +; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, +; since an increased hydrogen mass translates into increased momentum of +; inertia which translates into a larger distance between the dummy masses. +; now the constraints for the rigid NH3 groups +; now the constraints for the rigid CH3 groups +; and the angle-constraints for OH and SH groups in proteins: + +[ constrainttypes ] +; now the constraints for the rigid NH3 groups + MNH3 C 2 0.144494 + MNH3 CH1 2 0.158002 + MNH3 CH2 2 0.158002 + MNH3 MNH3 2 0.079442 +; and the angle-constraints for OH and SH groups in proteins: + CH2 H 2 0.19849 + CH1 H 2 0.19849 + C H 2 0.19849 + P H 2 0.21603 + +; bond-, angle- and dihedraltypes for specbonds: +[ bondtypes ] +S S 2 0.2040 5.0300e+06 +NR FE 2 0.198 0.6400e+06 + +[ angletypes ] +CH1 CH2 S 2 113.00 545.00 +CH2 S S 2 104.00 490.00 +CR1 NR FE 2 125.00 375.00 +NR FE NR 2 115.00 50.00 + +[ dihedraltypes ] +S S 1 0.000 16.7 2 +NR FE 1 0.000 0.0 4 +CH2 S 1 0.000 2.93 3 + +[ atomtypes ] +;name mass charge ptype c6 c12 +; + LO 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carbonyl O, OPLS + LOM 15.9994 0.000 A 2.36400e-03 1.59000e-06 ;carboxyl O, OPLS + LNL 14.0067 0.000 A 3.35300e-03 3.95100e-06 ;Nitrogen, OPLS + LC 12.0110 0.000 A 4.88800e-03 1.35900e-05 ;Carbonyl C, OPLS + LH1 13.0190 0.000 A 4.03100e-03 1.21400e-05 ;CH1, OPLS + LH2 14.0270 0.000 A 7.00200e-03 2.48300e-05 ;CH2, OPLS + LP 30.9738 0.000 A 9.16000e-03 2.50700e-05 ;phosphor, OPLS + LOS 15.9994 0.000 A 2.56300e-03 1.86800e-06 ;ester oxygen, OPLS + LP2 14.0270 0.000 A 5.87400e-03 2.26500e-05 ;RB CH2, Bergers LJ + LP3 15.0350 0.000 A 8.77700e-03 3.38500e-05 ;RB CH3, Bergers LJ + LC3 15.0350 0.000 A 9.35700e-03 3.60900e-05 ;CH3, OPLS + LC2 14.0270 0.000 A 5.94700e-03 1.79000e-05 ;CH2, OPLS + +[ nonbond_params ] + ; i j func c6 c12 +LO LO 1 2.364000e-03 1.590000e-06 +LO LOM 1 2.364000e-03 1.590000e-06 +LO LNL 1 2.815403e-03 2.506410e-06 +LO LC 1 3.399299e-03 4.648452e-06 +LO LH1 1 3.086954e-03 4.393472e-06 +LO LH2 1 4.068505e-03 6.283287e-06 +LO LP 1 4.653411e-03 6.313580e-06 +LO LOS 1 2.461490e-03 1.723404e-06 +LO LP2 1 3.726410e-03 6.001125e-06 +LO LP3 1 4.555088e-03 7.336313e-06 +LO LC3 1 4.703185e-03 7.575163e-06 +LO LC2 1 3.749494e-03 5.334885e-06 +LOM LO 1 2.364000e-03 1.590000e-06 +LOM LOM 1 2.364000e-03 1.590000e-06 +LOM LNL 1 2.815403e-03 2.506410e-06 +LOM LC 1 3.399299e-03 4.648452e-06 +LOM LH1 1 3.086954e-03 4.393472e-06 +LOM LH2 1 4.068505e-03 6.283287e-06 +LOM LP 1 4.653411e-03 6.313580e-06 +LOM LOS 1 2.461490e-03 1.723404e-06 +LOM LP2 1 3.726410e-03 6.001125e-06 +LOM LP3 1 4.555088e-03 7.336313e-06 +LOM LC3 1 4.703185e-03 7.575163e-06 +LOM LC2 1 3.749494e-03 5.334885e-06 +LNL LO 1 2.815403e-03 2.506410e-06 +LNL LOM 1 2.815403e-03 2.506410e-06 +LNL LNL 1 3.353000e-03 3.951000e-06 +LNL LC 1 4.048390e-03 7.327625e-06 +LNL LH1 1 3.676404e-03 6.925687e-06 +LNL LH2 1 4.845380e-03 9.904713e-06 +LNL LP 1 5.541974e-03 9.952465e-06 +LNL LOS 1 2.931508e-03 2.716702e-06 +LNL LP2 1 4.437963e-03 9.459924e-06 +LNL LP3 1 5.424876e-03 1.156466e-05 +LNL LC3 1 5.601251e-03 1.194117e-05 +LNL LC2 1 4.465455e-03 8.409691e-06 +LC LO 1 3.399299e-03 4.648452e-06 +LC LOM 1 3.399299e-03 4.648452e-06 +LC LNL 1 4.048390e-03 7.327625e-06 +LC LC 1 4.888000e-03 1.359000e-05 +LC LH1 1 4.438865e-03 1.284456e-05 +LC LH2 1 5.850280e-03 1.836953e-05 +LC LP 1 6.691343e-03 1.845810e-05 +LC LOS 1 3.539483e-03 5.038464e-06 +LC LP2 1 5.358368e-03 1.754461e-05 +LC LP3 1 6.549960e-03 2.144811e-05 +LC LC3 1 6.762914e-03 2.214640e-05 +LC LC2 1 5.391561e-03 1.559683e-05 +LH1 LO 1 3.086954e-03 4.393472e-06 +LH1 LOM 1 3.086954e-03 4.393472e-06 +LH1 LNL 1 3.676404e-03 6.925687e-06 +LH1 LC 1 4.438865e-03 1.284456e-05 +LH1 LH1 1 4.031000e-03 1.214000e-05 +LH1 LH2 1 5.312727e-03 1.736192e-05 +LH1 LP 1 6.076509e-03 1.744562e-05 +LH1 LOS 1 3.214258e-03 4.762092e-06 +LH1 LP2 1 4.866014e-03 1.658225e-05 +LH1 LP3 1 5.948117e-03 2.027163e-05 +LH1 LC3 1 6.141504e-03 2.093162e-05 +LH1 LC2 1 4.896157e-03 1.474130e-05 +LH2 LO 1 4.068505e-03 6.283287e-06 +LH2 LOM 1 4.068505e-03 6.283287e-06 +LH2 LNL 1 4.845380e-03 9.904713e-06 +LH2 LC 1 5.850280e-03 1.836953e-05 +LH2 LH1 1 5.312727e-03 1.736192e-05 +LH2 LH2 1 7.002000e-03 2.483000e-05 +LH2 LP 1 8.008640e-03 2.494971e-05 +LH2 LOS 1 4.236287e-03 6.810466e-06 +LH2 LP2 1 6.413247e-03 2.371497e-05 +LH2 LP3 1 7.839423e-03 2.899130e-05 +LH2 LC3 1 8.094301e-03 2.993518e-05 +LH2 LC2 1 6.452976e-03 2.108215e-05 +LP LO 1 4.653411e-03 6.313580e-06 +LP LOM 1 4.653411e-03 6.313580e-06 +LP LNL 1 5.541974e-03 9.952465e-06 +LP LC 1 6.691343e-03 1.845810e-05 +LP LH1 1 6.076509e-03 1.744562e-05 +LP LH2 1 8.008640e-03 2.494971e-05 +LP LP 1 9.159999e-03 2.507000e-05 +LP LOS 1 4.845315e-03 6.843301e-06 +LP LP2 1 7.335246e-03 2.382930e-05 +LP LP3 1 8.966454e-03 2.913107e-05 +LP LC3 1 9.257976e-03 3.007950e-05 +LP LC2 1 7.380685e-03 2.118379e-05 +LOS LO 1 2.461490e-03 1.723404e-06 +LOS LOM 1 2.461490e-03 1.723404e-06 +LOS LNL 1 2.931508e-03 2.716702e-06 +LOS LC 1 3.539483e-03 5.038464e-06 +LOS LH1 1 3.214258e-03 4.762092e-06 +LOS LH2 1 4.236287e-03 6.810466e-06 +LOS LP 1 4.845315e-03 6.843301e-06 +LOS LOS 1 2.563000e-03 1.868000e-06 +LOS LP2 1 3.880085e-03 6.504630e-06 +LOS LP3 1 4.742937e-03 7.951842e-06 +LOS LC3 1 4.897141e-03 8.210733e-06 +LOS LC2 1 3.904121e-03 5.782491e-06 +LP2 LO 1 3.726410e-03 6.001125e-06 +LP2 LOM 1 3.726410e-03 6.001125e-06 +LP2 LNL 1 4.437963e-03 9.459924e-06 +LP2 LC 1 5.358368e-03 1.754461e-05 +LP2 LH1 1 4.866014e-03 1.658225e-05 +LP2 LH2 1 6.413247e-03 2.371497e-05 +LP2 LP 1 7.335246e-03 2.382930e-05 +LP2 LOS 1 3.880085e-03 6.504630e-06 +LP2 LP2 1 5.874000e-03 2.265000e-05 +LP2 LP3 1 7.180257e-03 2.768939e-05 +LP2 LC3 1 7.413704e-03 2.859088e-05 +LP2 LC2 1 5.910387e-03 2.013542e-05 +LP3 LO 1 4.555088e-03 7.336313e-06 +LP3 LOM 1 4.555088e-03 7.336313e-06 +LP3 LNL 1 5.424876e-03 1.156466e-05 +LP3 LC 1 6.549960e-03 2.144811e-05 +LP3 LH1 1 5.948117e-03 2.027163e-05 +LP3 LH2 1 7.839423e-03 2.899130e-05 +LP3 LP 1 8.966454e-03 2.913107e-05 +LP3 LOS 1 4.742937e-03 7.951842e-06 +LP3 LP2 1 7.180257e-03 2.768939e-05 +LP3 LP3 1 8.776999e-03 3.385000e-05 +LP3 LC3 1 9.062361e-03 3.495206e-05 +LP3 LC2 1 7.224736e-03 2.461534e-05 +LC3 LO 1 4.703185e-03 7.575163e-06 +LC3 LOM 1 4.703185e-03 7.575163e-06 +LC3 LNL 1 5.601251e-03 1.194117e-05 +LC3 LC 1 6.762914e-03 2.214640e-05 +LC3 LH1 1 6.141504e-03 2.093162e-05 +LC3 LH2 1 8.094301e-03 2.993518e-05 +LC3 LP 1 9.257976e-03 3.007950e-05 +LC3 LOS 1 4.897141e-03 8.210733e-06 +LC3 LP2 1 7.413704e-03 2.859088e-05 +LC3 LP3 1 9.062361e-03 3.495206e-05 +LC3 LC3 1 9.357000e-03 3.609000e-05 +LC3 LC2 1 7.459630e-03 2.541675e-05 +LC2 LO 1 3.749494e-03 5.334885e-06 +LC2 LOM 1 3.749494e-03 5.334885e-06 +LC2 LNL 1 4.465455e-03 8.409691e-06 +LC2 LC 1 5.391561e-03 1.559683e-05 +LC2 LH1 1 4.896157e-03 1.474130e-05 +LC2 LH2 1 6.452976e-03 2.108215e-05 +LC2 LP 1 7.380685e-03 2.118379e-05 +LC2 LOS 1 3.904121e-03 5.782491e-06 +LC2 LP2 1 5.910387e-03 2.013542e-05 +LC2 LP3 1 7.224736e-03 2.461534e-05 +LC2 LC3 1 7.459630e-03 2.541675e-05 +LC2 LC2 1 5.947000e-03 1.790000e-05 +;; paramaters for Lipid-GROMOS96 interactions +LO O 1 2.312414e-03 1.085806e-06 +LO OM 1 2.312414e-03 1.085806e-06 +LO OA 1 2.312414e-03 1.547188e-06 +LO OW 1 2.487449e-03 2.046525e-06 +LO N 1 2.399932e-03 2.450030e-06 +LO NT 1 2.399932e-03 2.837142e-06 +LO NL 1 2.399932e-03 3.868601e-06 +LO NR 1 2.399932e-03 2.321413e-06 +LO NZ 1 2.399932e-03 2.708525e-06 +LO NE 1 2.399932e-03 2.501729e-06 +LO C 1 2.352283e-03 2.316369e-06 +LO CH1 1 2.989218e-03 4.253191e-06 +LO CH2 1 4.098263e-03 6.401853e-06 +LO CH3 1 4.841677e-03 7.305955e-06 +LO CH4 1 5.581689e-03 7.391700e-06 +LO CR1 1 3.610108e-03 4.902581e-06 +LO HC 1 4.473131e-04 1.550971e-07 +LO H 1 0.000000e+00 0.000000e+00 +LO DUM 1 0.000000e+00 0.000000e+00 +LO S 1 4.858208e-03 4.559603e-06 +LO CU1+ 1 9.942991e-04 2.837142e-07 +LO CU2+ 1 9.942991e-04 5.158554e-07 +LO FE 1 0.000000e+00 0.000000e+00 +LO ZN2+ 1 9.942991e-04 1.225141e-07 +LO MG2+ 1 3.928576e-04 7.361437e-08 +LO CA2+ 1 1.541285e-03 8.898538e-07 +LO P 1 5.902587e-03 5.940345e-06 +LO AR 1 3.848351e-03 3.956867e-06 +LO F 1 1.668672e-03 1.099802e-06 +LO CL 1 4.551897e-03 4.931584e-06 +LO BR 1 1.669645e-03 1.020362e-05 +LO NA+ 1 4.127435e-04 1.828380e-07 +LO CL- 1 5.712966e-03 1.303824e-05 +LOM O 1 2.312414e-03 1.085806e-06 +LOM OM 1 2.312414e-03 1.085806e-06 +LOM OA 1 2.312414e-03 1.547188e-06 +LOM OW 1 2.487449e-03 2.046525e-06 +LOM N 1 2.399932e-03 2.450030e-06 +LOM NT 1 2.399932e-03 2.837142e-06 +LOM NL 1 2.399932e-03 3.868601e-06 +LOM NR 1 2.399932e-03 2.321413e-06 +LOM NZ 1 2.399932e-03 2.708525e-06 +LOM NE 1 2.399932e-03 2.501729e-06 +LOM C 1 2.352283e-03 2.316369e-06 +LOM CH1 1 2.989218e-03 4.253191e-06 +LOM CH2 1 4.098263e-03 6.401853e-06 +LOM CH3 1 4.841677e-03 7.305955e-06 +LOM CH4 1 5.581689e-03 7.391700e-06 +LOM CR1 1 3.610108e-03 4.902581e-06 +LOM HC 1 4.473131e-04 1.550971e-07 +LOM H 1 0.000000e+00 0.000000e+00 +LOM DUM 1 0.000000e+00 0.000000e+00 +LOM S 1 4.858208e-03 4.559603e-06 +LOM CU1+ 1 9.942991e-04 2.837142e-07 +LOM CU2+ 1 9.942991e-04 5.158554e-07 +LOM FE 1 0.000000e+00 0.000000e+00 +LOM ZN2+ 1 9.942991e-04 1.225141e-07 +LOM MG2+ 1 3.928576e-04 7.361437e-08 +LOM CA2+ 1 1.541285e-03 8.898538e-07 +LOM P 1 5.902587e-03 5.940345e-06 +LOM AR 1 3.848351e-03 3.956867e-06 +LOM F 1 1.668672e-03 1.099802e-06 +LOM CL 1 4.551897e-03 4.931584e-06 +LOM BR 1 1.669645e-03 1.020362e-05 +LOM NA+ 1 4.127435e-04 1.828380e-07 +LOM CL- 1 5.712966e-03 1.303824e-05 +LNL O 1 2.753966e-03 2.236176e-06 +LNL OM 1 2.753966e-03 6.098301e-06 +LNL OA 1 2.753966e-03 2.438923e-06 +LNL OW 1 2.962425e-03 3.226057e-06 +LNL N 1 2.858195e-03 2.586014e-06 +LNL NT 1 2.858195e-03 2.586014e-06 +LNL NL 1 2.858195e-03 2.586014e-06 +LNL NR 1 2.858195e-03 3.659378e-06 +LNL NZ 1 2.858195e-03 2.586014e-06 +LNL NE 1 2.858195e-03 2.586014e-06 +LNL C 1 2.801448e-03 3.651428e-06 +LNL CH1 1 3.560005e-03 6.704553e-06 +LNL CH2 1 4.880820e-03 1.009161e-05 +LNL CH3 1 5.766189e-03 1.151680e-05 +LNL CH4 1 6.647504e-03 1.165197e-05 +LNL CR1 1 4.299453e-03 7.728225e-06 +LNL HC 1 5.327269e-04 2.444886e-07 +LNL H 1 0.000000e+00 0.000000e+00 +LNL DUM 1 0.000000e+00 0.000000e+00 +LNL S 1 5.785877e-03 7.187567e-06 +LNL CU1+ 1 1.184159e-03 1.423003e-07 +LNL CU2+ 1 1.184159e-03 1.423003e-07 +LNL FE 1 0.000000e+00 0.000000e+00 +LNL ZN2+ 1 1.184159e-03 1.931261e-07 +LNL MG2+ 1 4.678731e-04 1.160426e-07 +LNL CA2+ 1 1.835592e-03 1.402729e-06 +LNL P 1 7.029678e-03 9.364112e-06 +LNL AR 1 4.583188e-03 6.237441e-06 +LNL F 1 1.987303e-03 2.438923e-06 +LNL CL 1 5.421075e-03 7.773943e-06 +LNL BR 1 1.988461e-03 1.608457e-05 +LNL NA+ 1 4.915563e-04 2.882183e-07 +LNL CL- 1 6.803848e-03 2.055294e-05 +LC O 1 3.325121e-03 3.174412e-06 +LC OM 1 3.325121e-03 3.174412e-06 +LC OA 1 3.325121e-03 4.147269e-06 +LC OW 1 3.576812e-03 5.691897e-06 +LC N 1 3.450966e-03 4.796087e-06 +LC NT 1 3.450966e-03 4.796087e-06 +LC NL 1 3.450966e-03 4.796087e-06 +LC NR 1 3.450966e-03 4.796087e-06 +LC NZ 1 3.450966e-03 4.796087e-06 +LC NE 1 3.450966e-03 4.796087e-06 +LC C 1 3.382450e-03 6.772030e-06 +LC CH1 1 4.298327e-03 1.243444e-05 +LC CH2 1 5.893070e-03 1.871617e-05 +LC CH3 1 6.962059e-03 2.135936e-05 +LC CH4 1 8.026154e-03 2.161004e-05 +LC CR1 1 5.191131e-03 1.433296e-05 +LC HC 1 6.432110e-04 4.534348e-07 +LC H 1 0.000000e+00 0.000000e+00 +LC DUM 1 0.000000e+00 0.000000e+00 +LC S 1 6.985830e-03 1.333025e-05 +LC CU1+ 1 1.429746e-03 2.639138e-07 +LC CU2+ 1 1.429746e-03 2.639138e-07 +LC FE 1 0.000000e+00 0.000000e+00 +LC ZN2+ 1 1.429746e-03 3.581766e-07 +LC MG2+ 1 5.649070e-04 2.152156e-07 +LC CA2+ 1 2.216281e-03 2.601536e-06 +LC P 1 8.487588e-03 1.736692e-05 +LC AR 1 5.533711e-03 1.156812e-05 +LC F 1 2.399456e-03 3.215332e-06 +LC CL 1 6.545370e-03 1.441775e-05 +LC BR 1 2.400855e-03 2.983085e-05 +LC NA+ 1 5.935018e-04 5.345370e-07 +LC CL- 1 8.214922e-03 3.811801e-05 +LH1 O 1 3.019592e-03 3.000288e-06 +LH1 OM 1 3.019592e-03 3.000288e-06 +LH1 OA 1 3.019592e-03 3.919781e-06 +LH1 OW 1 3.248157e-03 5.379683e-06 +LH1 N 1 3.133874e-03 4.533010e-06 +LH1 NT 1 3.133874e-03 4.533010e-06 +LH1 NL 1 3.133874e-03 4.533010e-06 +LH1 NR 1 3.133874e-03 4.533010e-06 +LH1 NZ 1 3.133874e-03 4.533010e-06 +LH1 NE 1 3.133874e-03 4.533010e-06 +LH1 C 1 3.071654e-03 6.400568e-06 +LH1 CH1 1 3.903375e-03 1.175238e-05 +LH1 CH2 1 5.351585e-03 1.768954e-05 +LH1 CH3 1 6.322350e-03 2.018775e-05 +LH1 CH4 1 7.288670e-03 2.042468e-05 +LH1 CR1 1 4.714144e-03 1.354677e-05 +LH1 HC 1 5.841095e-04 4.285628e-07 +LH1 H 1 0.000000e+00 0.000000e+00 +LH1 DUM 1 0.000000e+00 0.000000e+00 +LH1 S 1 6.343937e-03 1.259905e-05 +LH1 CU1+ 1 1.298374e-03 2.494375e-07 +LH1 CU2+ 1 1.298374e-03 2.494375e-07 +LH1 FE 1 0.000000e+00 0.000000e+00 +LH1 ZN2+ 1 1.298374e-03 3.385298e-07 +LH1 MG2+ 1 5.130005e-04 2.034105e-07 +LH1 CA2+ 1 2.012638e-03 2.458836e-06 +LH1 P 1 7.707705e-03 1.641430e-05 +LH1 AR 1 5.025246e-03 1.093358e-05 +LH1 F 1 2.178982e-03 3.038963e-06 +LH1 CL 1 5.943949e-03 1.362690e-05 +LH1 BR 1 2.180252e-03 2.819455e-05 +LH1 NA+ 1 5.389680e-04 5.052163e-07 +LH1 CL- 1 7.460094e-03 3.602715e-05 +LH2 O 1 3.979723e-03 4.290836e-06 +LH2 OM 1 3.979723e-03 4.290836e-06 +LH2 OA 1 3.979723e-03 5.605842e-06 +LH2 OW 1 4.280964e-03 7.693708e-06 +LH2 N 1 4.130344e-03 6.482845e-06 +LH2 NT 1 4.130344e-03 6.482845e-06 +LH2 NL 1 4.130344e-03 6.482845e-06 +LH2 NR 1 4.130344e-03 6.482845e-06 +LH2 NZ 1 4.130344e-03 6.482845e-06 +LH2 NE 1 4.130344e-03 6.482845e-06 +LH2 C 1 4.048340e-03 9.153718e-06 +LH2 CH1 1 5.144521e-03 1.680756e-05 +LH2 CH2 1 7.053215e-03 2.529854e-05 +LH2 CH3 1 8.332650e-03 2.887133e-05 +LH2 CH4 1 9.606229e-03 2.921018e-05 +LH2 CR1 1 6.213088e-03 1.937379e-05 +LH2 HC 1 7.698372e-04 6.129055e-07 +LH2 H 1 0.000000e+00 0.000000e+00 +LH2 DUM 1 0.000000e+00 0.000000e+00 +LH2 S 1 8.361101e-03 1.801842e-05 +LH2 CU1+ 1 1.711214e-03 3.567309e-07 +LH2 CU2+ 1 1.711214e-03 3.567309e-07 +LH2 FE 1 0.000000e+00 0.000000e+00 +LH2 ZN2+ 1 1.711214e-03 4.841455e-07 +LH2 MG2+ 1 6.761179e-04 2.909059e-07 +LH2 CA2+ 1 2.652591e-03 3.516483e-06 +LH2 P 1 1.015850e-02 2.347478e-05 +LH2 AR 1 6.623110e-03 1.563656e-05 +LH2 F 1 2.871827e-03 4.346147e-06 +LH2 CL 1 7.833931e-03 1.948840e-05 +LH2 BR 1 2.873501e-03 4.032220e-05 +LH2 NA+ 1 7.103421e-04 7.225308e-07 +LH2 CL- 1 9.832160e-03 5.152392e-05 +LP O 1 4.551867e-03 5.632869e-06 +LP OM 1 4.551867e-03 1.536146e-05 +LP OA 1 4.551867e-03 6.143583e-06 +LP OW 1 4.896415e-03 8.126353e-06 +LP N 1 4.724141e-03 6.514101e-06 +LP NT 1 4.724141e-03 6.514101e-06 +LP NL 1 4.724141e-03 6.514101e-06 +LP NR 1 4.724141e-03 9.217878e-06 +LP NZ 1 4.724141e-03 6.514101e-06 +LP NE 1 4.724141e-03 6.514101e-06 +LP C 1 4.630347e-03 9.197850e-06 +LP CH1 1 5.884121e-03 1.688859e-05 +LP CH2 1 8.067218e-03 2.542051e-05 +LP CH3 1 9.530591e-03 2.901053e-05 +LP CH4 1 1.098727e-02 2.935100e-05 +LP CR1 1 7.106310e-03 1.946720e-05 +LP HC 1 8.805126e-04 6.158604e-07 +LP H 1 0.000000e+00 0.000000e+00 +LP DUM 1 0.000000e+00 0.000000e+00 +LP S 1 9.563131e-03 1.810529e-05 +LP CU1+ 1 1.957226e-03 3.584508e-07 +LP CU2+ 1 1.957226e-03 3.584508e-07 +LP FE 1 0.000000e+00 0.000000e+00 +LP ZN2+ 1 1.957226e-03 4.864797e-07 +LP MG2+ 1 7.733197e-04 2.923084e-07 +LP CA2+ 1 3.033940e-03 3.533436e-06 +LP P 1 1.161894e-02 2.358795e-05 +LP AR 1 7.575279e-03 1.571195e-05 +LP F 1 3.284695e-03 6.143583e-06 +LP CL 1 8.960173e-03 1.958236e-05 +LP BR 1 3.286609e-03 4.051660e-05 +LP NA+ 1 8.124642e-04 7.260143e-07 +LP CL- 1 1.124568e-02 5.177233e-05 +LOS O 1 2.407776e-03 1.537591e-06 +LOS OM 1 2.407776e-03 2.516183e-06 +LOS OA 1 2.407776e-03 1.677000e-06 +LOS OW 1 2.590030e-03 2.218232e-06 +LOS N 1 2.498903e-03 2.655591e-06 +LOS NT 1 2.498903e-03 3.075183e-06 +LOS NL 1 2.498903e-03 4.193183e-06 +LOS NR 1 2.498903e-03 2.516183e-06 +LOS NZ 1 2.498903e-03 2.935775e-06 +LOS NE 1 2.498903e-03 2.711628e-06 +LOS C 1 2.449290e-03 2.510716e-06 +LOS CH1 1 3.112491e-03 4.610041e-06 +LOS CH2 1 4.267272e-03 6.938979e-06 +LOS CH3 1 5.041345e-03 7.918938e-06 +LOS CH4 1 5.811874e-03 8.011877e-06 +LOS CR1 1 3.758986e-03 5.313917e-06 +LOS HC 1 4.657599e-04 1.681100e-07 +LOS H 1 0.000000e+00 0.000000e+00 +LOS DUM 1 0.000000e+00 0.000000e+00 +LOS S 1 5.058558e-03 4.942161e-06 +LOS CU1+ 1 1.035303e-03 3.075183e-07 +LOS CU2+ 1 1.035303e-03 5.591366e-07 +LOS FE 1 0.000000e+00 0.000000e+00 +LOS ZN2+ 1 1.035303e-03 1.327932e-07 +LOS MG2+ 1 4.090587e-04 7.979074e-08 +LOS CA2+ 1 1.604847e-03 9.645141e-07 +LOS P 1 6.146006e-03 6.438750e-06 +LOS AR 1 4.007054e-03 4.288855e-06 +LOS F 1 1.737487e-03 1.677000e-06 +LOS CL 1 4.739614e-03 5.345352e-06 +LOS BR 1 1.738500e-03 1.105972e-05 +LOS NA+ 1 4.297648e-04 1.981785e-07 +LOS CL- 1 5.948565e-03 1.413217e-05 +LP2 O 1 3.645095e-03 4.098149e-06 +LP2 OM 1 3.645095e-03 4.098149e-06 +LP2 OA 1 3.645095e-03 5.354102e-06 +LP2 OW 1 3.921006e-03 7.348207e-06 +LP2 N 1 3.783050e-03 6.191722e-06 +LP2 NT 1 3.783050e-03 6.191722e-06 +LP2 NL 1 3.783050e-03 6.191722e-06 +LP2 NR 1 3.783050e-03 6.191722e-06 +LP2 NZ 1 3.783050e-03 6.191722e-06 +LP2 NE 1 3.783050e-03 6.191722e-06 +LP2 C 1 3.707941e-03 8.742653e-06 +LP2 CH1 1 4.711952e-03 1.605279e-05 +LP2 CH2 1 6.460156e-03 2.416247e-05 +LP2 CH3 1 7.632012e-03 2.757482e-05 +LP2 CH4 1 8.798504e-03 2.789844e-05 +LP2 CR1 1 5.690670e-03 1.850378e-05 +LP2 HC 1 7.051066e-04 5.853818e-07 +LP2 H 1 0.000000e+00 0.000000e+00 +LP2 DUM 1 0.000000e+00 0.000000e+00 +LP2 S 1 7.658070e-03 1.720927e-05 +LP2 CU1+ 1 1.567329e-03 3.407113e-07 +LP2 CU2+ 1 1.567329e-03 3.407113e-07 +LP2 FE 1 0.000000e+00 0.000000e+00 +LP2 ZN2+ 1 1.567329e-03 4.624040e-07 +LP2 MG2+ 1 6.192675e-04 2.778422e-07 +LP2 CA2+ 1 2.429552e-03 3.358569e-06 +LP2 P 1 9.304341e-03 2.242060e-05 +LP2 AR 1 6.066216e-03 1.493438e-05 +LP2 F 1 2.630354e-03 4.150976e-06 +LP2 CL 1 7.175226e-03 1.861324e-05 +LP2 BR 1 2.631887e-03 3.851146e-05 +LP2 NA+ 1 6.506141e-04 6.900843e-07 +LP2 CL- 1 9.005438e-03 4.921014e-05 +LP3 O 1 4.455689e-03 5.009944e-06 +LP3 OM 1 4.455689e-03 5.009944e-06 +LP3 OA 1 4.455689e-03 6.545334e-06 +LP3 OW 1 4.792958e-03 8.983108e-06 +LP3 N 1 4.624323e-03 7.569316e-06 +LP3 NT 1 4.624323e-03 7.569316e-06 +LP3 NL 1 4.624323e-03 7.569316e-06 +LP3 NR 1 4.624323e-03 7.569316e-06 +LP3 NZ 1 4.624323e-03 7.569316e-06 +LP3 NE 1 4.624323e-03 7.569316e-06 +LP3 C 1 4.532511e-03 1.068780e-05 +LP3 CH1 1 5.759793e-03 1.962437e-05 +LP3 CH2 1 7.896762e-03 2.953837e-05 +LP3 CH3 1 9.329216e-03 3.370993e-05 +LP3 CH4 1 1.075511e-02 3.410556e-05 +LP3 CR1 1 6.956159e-03 2.262068e-05 +LP3 HC 1 8.619079e-04 7.156233e-07 +LP3 H 1 0.000000e+00 0.000000e+00 +LP3 DUM 1 0.000000e+00 0.000000e+00 +LP3 S 1 9.361069e-03 2.103816e-05 +LP3 CU1+ 1 1.915871e-03 4.165160e-07 +LP3 CU2+ 1 1.915871e-03 4.165160e-07 +LP3 FE 1 0.000000e+00 0.000000e+00 +LP3 ZN2+ 1 1.915871e-03 5.652842e-07 +LP3 MG2+ 1 7.569800e-04 3.396592e-07 +LP3 CA2+ 1 2.969835e-03 4.105816e-06 +LP3 P 1 1.137344e-02 2.740895e-05 +LP3 AR 1 7.415218e-03 1.825712e-05 +LP3 F 1 3.215291e-03 5.074525e-06 +LP3 CL 1 8.770850e-03 2.275449e-05 +LP3 BR 1 3.217165e-03 4.707986e-05 +LP3 NA+ 1 7.952974e-04 8.436209e-07 +LP3 CL- 1 1.100806e-02 6.015889e-05 +LC3 O 1 4.600554e-03 5.173054e-06 +LC3 OM 1 4.600554e-03 5.173054e-06 +LC3 OA 1 4.600554e-03 6.758432e-06 +LC3 OW 1 4.948788e-03 9.275573e-06 +LC3 N 1 4.774671e-03 7.815752e-06 +LC3 NT 1 4.774671e-03 7.815752e-06 +LC3 NL 1 4.774671e-03 7.815752e-06 +LC3 NR 1 4.774671e-03 7.815752e-06 +LC3 NZ 1 4.774671e-03 7.815752e-06 +LC3 NE 1 4.774671e-03 7.815752e-06 +LC3 C 1 4.679874e-03 1.103577e-05 +LC3 CH1 1 5.947058e-03 2.026328e-05 +LC3 CH2 1 8.153506e-03 3.050005e-05 +LC3 CH3 1 9.632532e-03 3.480743e-05 +LC3 CH4 1 1.110479e-02 3.521594e-05 +LC3 CR1 1 7.182320e-03 2.335714e-05 +LC3 HC 1 8.899306e-04 7.389220e-07 +LC3 H 1 0.000000e+00 0.000000e+00 +LC3 DUM 1 0.000000e+00 0.000000e+00 +LC3 S 1 9.665420e-03 2.172310e-05 +LC3 CU1+ 1 1.978161e-03 4.300766e-07 +LC3 CU2+ 1 1.978161e-03 4.300766e-07 +LC3 FE 1 0.000000e+00 0.000000e+00 +LC3 ZN2+ 1 1.978161e-03 5.836882e-07 +LC3 MG2+ 1 7.815912e-04 3.507176e-07 +LC3 CA2+ 1 3.066391e-03 4.239489e-06 +LC3 P 1 1.174321e-02 2.830131e-05 +LC3 AR 1 7.656305e-03 1.885152e-05 +LC3 F 1 3.319828e-03 5.239738e-06 +LC3 CL 1 9.056011e-03 2.349531e-05 +LC3 BR 1 3.321763e-03 4.861265e-05 +LC3 NA+ 1 8.211544e-04 8.710868e-07 +LC3 CL- 1 1.136596e-02 6.211750e-05 +LC2 O 1 3.667675e-03 3.643176e-06 +LC2 OM 1 3.667675e-03 3.643176e-06 +LC2 OA 1 3.667675e-03 4.759694e-06 +LC2 OW 1 3.945295e-03 6.532416e-06 +LC2 N 1 3.806485e-03 5.504322e-06 +LC2 NT 1 3.806485e-03 5.504322e-06 +LC2 NL 1 3.806485e-03 5.504322e-06 +LC2 NR 1 3.806485e-03 5.504322e-06 +LC2 NZ 1 3.806485e-03 5.504322e-06 +LC2 NE 1 3.806485e-03 5.504322e-06 +LC2 C 1 3.730910e-03 7.772052e-06 +LC2 CH1 1 4.741141e-03 1.427062e-05 +LC2 CH2 1 6.500174e-03 2.147997e-05 +LC2 CH3 1 7.679290e-03 2.451348e-05 +LC2 CH4 1 8.853008e-03 2.480118e-05 +LC2 CR1 1 5.725922e-03 1.644950e-05 +LC2 HC 1 7.094746e-04 5.203933e-07 +LC2 H 1 0.000000e+00 0.000000e+00 +LC2 DUM 1 0.000000e+00 0.000000e+00 +LC2 S 1 7.705510e-03 1.529871e-05 +LC2 CU1+ 1 1.577038e-03 3.028858e-07 +LC2 CU2+ 1 1.577038e-03 3.028858e-07 +LC2 FE 1 0.000000e+00 0.000000e+00 +LC2 ZN2+ 1 1.577038e-03 4.110684e-07 +LC2 MG2+ 1 6.231037e-04 2.469964e-07 +LC2 CA2+ 1 2.444602e-03 2.985703e-06 +LC2 P 1 9.361979e-03 1.993148e-05 +LC2 AR 1 6.103794e-03 1.327637e-05 +LC2 F 1 2.646649e-03 3.690138e-06 +LC2 CL 1 7.219675e-03 1.654681e-05 +LC2 BR 1 2.648191e-03 3.423595e-05 +LC2 NA+ 1 6.546444e-04 6.134717e-07 +LC2 CL- 1 9.061224e-03 4.374688e-05 + +[ pairtypes ] + ; i j func cs6 cs12 + LO LO 1 2.95200e-04 1.98700e-07 + LO LOM 1 2.95200e-04 1.98700e-07 + LO OW 1 3.12800e-04 2.58400e-07 + LO LNL 1 3.51800e-04 3.13300e-07 + LO LC 1 4.24600e-04 5.80900e-07 + LO LH1 1 3.85500e-04 5.49000e-07 + LO LH2 1 5.08200e-04 7.85200e-07 + LO H 1 0.00000e+00 0.00000e+00 + LO LP 1 5.81300e-04 7.89000e-07 + LO LOS 1 3.07500e-04 2.15300e-07 + LO LP2 1 4.65700e-04 7.50000e-07 + LO LP3 1 5.69000e-04 9.16800e-07 + LO LC3 1 5.87600e-04 9.46600e-07 + LO LC2 1 4.68500e-04 6.66800e-07 + LOM LOM 1 2.95200e-04 1.98700e-07 + LOM OW 1 3.12800e-04 2.58400e-07 + LOM LNL 1 3.51800e-04 3.13300e-07 + LOM LC 1 4.24600e-04 5.80900e-07 + LOM LH1 1 3.85500e-04 5.49000e-07 + LOM LH2 1 5.08200e-04 7.85200e-07 + LOM H 1 0.00000e+00 0.00000e+00 + LOM LP 1 5.81300e-04 7.89000e-07 + LOM LOS 1 3.07500e-04 2.15300e-07 + LOM LP2 1 4.65700e-04 7.50000e-07 + LOM LP3 1 5.69000e-04 9.16800e-07 + LOM LC3 1 5.87600e-04 9.46600e-07 + LOM LC2 1 4.68500e-04 6.66800e-07 +; This line was in the original lipid.itp but it +; overwrites the original [pairtypes] entry of ffG43a1 +; This is probably not desired so it is commented out. +; (note that pairtypes for water oxygens are fairly insignificant) +; OW OW 1 3.31400e-04 3.36000e-07 + OW LNL 1 3.72700e-04 4.07400e-07 + OW LC 1 4.49800e-04 7.55600e-07 + OW LH1 1 4.08500e-04 7.14100e-07 + OW LH2 1 5.38500e-04 1.02100e-06 + OW H 1 0.00000e+00 0.00000e+00 + OW LP 1 6.15900e-04 1.02600e-06 + OW LOS 1 3.25800e-04 2.80100e-07 + OW LP2 1 4.93400e-04 9.75400e-07 + OW LP3 1 6.02900e-04 1.19200e-06 + OW LC3 1 6.22600e-04 1.23100e-06 + OW LC2 1 4.96400e-04 8.67300e-07 + LNL LNL 1 4.19200e-04 4.94000e-07 + LNL LC 1 5.05900e-04 9.16100e-07 + LNL LH1 1 4.59400e-04 8.65700e-07 + LNL LH2 1 6.05600e-04 1.23800e-06 + LNL H 1 0.00000e+00 0.00000e+00 + LNL LP 1 6.92700e-04 1.24400e-06 + LNL LOS 1 3.66500e-04 3.39600e-07 + LNL LP2 1 5.54900e-04 1.18300e-06 + LNL LP3 1 6.78100e-04 1.44600e-06 + LNL LC3 1 7.00300e-04 1.49300e-06 + LNL LC2 1 5.58300e-04 1.05100e-06 + LC LC 1 6.10600e-04 1.69900e-06 + LC LH1 1 5.54500e-04 1.60500e-06 + LC LH2 1 7.30800e-04 2.29600e-06 + LC H 1 0.00000e+00 0.00000e+00 + LC LP 1 8.36000e-04 2.30700e-06 + LC LOS 1 4.42200e-04 6.29700e-07 + LC LP2 1 6.69700e-04 2.19300e-06 + LC LP3 1 8.18300e-04 2.68100e-06 + LC LC3 1 8.45100e-04 2.76800e-06 + LC LC2 1 6.73700e-04 1.95000e-06 + LH1 LH1 1 5.03500e-04 1.51700e-06 + LH1 LH2 1 6.63700e-04 2.17000e-06 + LH1 H 1 0.00000e+00 0.00000e+00 + LH1 LP 1 7.59200e-04 2.18000e-06 + LH1 LOS 1 4.01600e-04 5.95100e-07 + LH1 LP2 1 6.08200e-04 2.07300e-06 + LH1 LP3 1 7.43100e-04 2.53400e-06 + LH1 LC3 1 7.67400e-04 2.61600e-06 + LH1 LC2 1 6.11800e-04 1.84300e-06 + LH2 LH2 1 8.74800e-04 3.10400e-06 + LH2 H 1 0.00000e+00 0.00000e+00 + LH2 LP 1 1.00100e-03 3.11900e-06 + LH2 LOS 1 5.29400e-04 8.51200e-07 + LH2 LP2 1 8.01600e-04 2.96400e-06 + LH2 LP3 1 9.79500e-04 3.62400e-06 + LH2 LC3 1 1.01200e-03 3.74200e-06 + LH2 LC2 1 8.06500e-04 2.63600e-06 + H H 1 0.00000e+00 0.00000e+00 + H LP 1 0.00000e+00 0.00000e+00 + H LOS 1 0.00000e+00 0.00000e+00 + H LP2 1 0.00000e+00 0.00000e+00 + H LP3 1 0.00000e+00 0.00000e+00 + H LC3 1 0.00000e+00 0.00000e+00 + H LC2 1 0.00000e+00 0.00000e+00 + LP LP 1 1.14500e-03 3.13300e-06 + LP LOS 1 6.05500e-04 8.55200e-07 + LP LP2 1 9.16900e-04 2.97800e-06 + LP LP3 1 1.12000e-03 3.64100e-06 + LP LC3 1 1.15700e-03 3.76000e-06 + LP LC2 1 9.22500e-04 2.64800e-06 + LOS LOS 1 3.20300e-04 2.33400e-07 + LOS LP2 1 4.85100e-04 8.12900e-07 + LOS LP3 1 5.92700e-04 9.93800e-07 + LOS LC3 1 6.12100e-04 1.02600e-06 + LOS LC2 1 4.88000e-04 7.22800e-07 + LP2 LP2 1 7.34600e-04 2.83100e-06 + LP2 LP3 1 8.97500e-04 3.46100e-06 + LP2 LC3 1 9.26900e-04 3.57400e-06 + LP2 LC2 1 7.39000e-04 2.51700e-06 + LP3 LP3 1 1.09700e-03 4.23100e-06 + LP3 LC3 1 1.13300e-03 4.36900e-06 + LP3 LC2 1 9.03000e-04 3.07700e-06 + LC3 LC3 1 1.17000e-03 4.51100e-06 + LC3 LC2 1 9.32500e-04 3.17700e-06 + LC2 LC2 1 7.43500e-04 2.23800e-06 + +[ dihedraltypes ] +LP2 LP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 +LH2 LH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 + + +; +; PVPE (1-palmitoyl 2-cis-vaccenate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPE rtp PVPE q 0.0 + 1 H 1 PVPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 PVPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 PVPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 PVPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 PVPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 PVPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 PVPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 PVPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 PVPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 PVPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 PVPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 PVPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 PVPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 PVPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 PVPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 PVPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 PVPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 PVPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 PVPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 PVPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 PVPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 PVPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 PVPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 PVPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 PVPE C25 8 0 14.027 ; qtot 0 + 26 CR1 1 PVPE C26 8 0 13.019 ; qtot 0 ; double bond + 27 CR1 1 PVPE C27 9 0 13.019 ; qtot 0 ; double bond + 28 CH2 1 PVPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 PVPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 PVPE C30 10 0 14.027 ; qtot 0 + 31 CH2 1 PVPE C31 11 0 14.027 ; qtot 0 + 32 CH2 1 PVPE CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 PVPE CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 PVPE C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 PVPE O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 PVPE C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 PVPE O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 PVPE C36 14 0 14.027 ; qtot 0 + 39 CH2 1 PVPE C37 14 0 14.027 ; qtot 0 + 40 CH2 1 PVPE C38 15 0 14.027 ; qtot 0 + 41 CH2 1 PVPE C39 15 0 14.027 ; qtot 0 + 42 CH2 1 PVPE C40 16 0 14.027 ; qtot 0 + 43 CH2 1 PVPE C41 16 0 14.027 ; qtot 0 + 44 CH2 1 PVPE C42 17 0 14.027 ; qtot 0 + 45 CH2 1 PVPE C43 17 0 14.027 ; qtot 0 + 46 CH2 1 PVPE C44 18 0 14.027 ; qtot 0 + 47 CH2 1 PVPE C45 18 0 14.027 ; qtot 0 + 48 CH2 1 PVPE C46 19 0 14.027 ; qtot 0 + 49 CH2 1 PVPE C47 19 0 14.027 ; qtot 0 + 50 CH2 1 PVPE C48 20 0 14.027 ; qtot 0 + 51 CH2 1 PVPE C49 20 0 14.027 ; qtot 0 + 52 CH3 1 PVPE C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 +; +; double bond parameters below +; +; 23 24 25 26 1 0 3.350 1 +; 23 24 25 26 1 180 1.660 2 +; 23 24 25 26 1 0 7.333 3 +; 24 25 26 27 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 26 27 28 29 3 2.885 4.17 7.8 4.4 0.0 0.0 +; 27 28 29 30 1 0 3.350 1 +; 27 28 29 30 1 180 1.660 2 +; 27 28 29 30 1 0 7.333 3 +; + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 1.0 6 + 26 27 28 29 1 0.000 1.0 6 + 27 28 29 30 1 0.000 5.92 3 +; + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 25 26 27 28 2 0.0 167.42309 + 36 35 38 37 2 0.0 167.42309 +; +; D-PVPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +PVPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PVPG rtp PVPG q -1.0 + 1 H 1 PVPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 PVPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 PVPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 PVPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 PVPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 PVPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 PVPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 PVPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 PVPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 PVPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 PVPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 PVPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 PVPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 PVPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 PVPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 PVPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 PVPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 PVPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 PVPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 PVPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 PVPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 PVPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 PVPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 PVPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 PVPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 PVPG C25 9 0 14.027 ; qtot -1 + 27 CR1 1 PVPG C26 9 0 13.019 ; qtot -1 ; double bond + 28 CR1 1 PVPG C27 10 0 13.019 ; qtot -1 ; double bond + 29 CH2 1 PVPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 PVPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 PVPG C30 11 0 14.027 ; qtot -1 + 32 CH2 1 PVPG C31 12 0 14.027 ; qtot -1 + 33 CH2 1 PVPG CA1 12 0 14.027 ; qtot -1 + 34 CH3 1 PVPG CA2 13 0 15.035 ; qtot -1 + 35 CH2 1 PVPG C32 14 0.5 14.027 ; qtot -0.5 + 36 OE 1 PVPG O33 14 -0.7 15.9994 ; qtot -1.2 + 37 CH0 1 PVPG C34 14 0.8 12.011 ; qtot -0.4 + 38 O 1 PVPG O35 14 -0.6 15.9994 ; qtot -1 + 39 CH2 1 PVPG C36 15 0 14.027 ; qtot -1 + 40 CH2 1 PVPG C37 15 0 14.027 ; qtot -1 + 41 CH2 1 PVPG C38 16 0 14.027 ; qtot -1 + 42 CH2 1 PVPG C39 16 0 14.027 ; qtot -1 + 43 CH2 1 PVPG C40 17 0 14.027 ; qtot -1 + 44 CH2 1 PVPG C41 17 0 14.027 ; qtot -1 + 45 CH2 1 PVPG C42 18 0 14.027 ; qtot -1 + 46 CH2 1 PVPG C43 18 0 14.027 ; qtot -1 + 47 CH2 1 PVPG C44 19 0 14.027 ; qtot -1 + 48 CH2 1 PVPG C45 19 0 14.027 ; qtot -1 + 49 CH2 1 PVPG C46 20 0 14.027 ; qtot -1 + 50 CH2 1 PVPG C47 20 0 14.027 ; qtot -1 + 51 CH2 1 PVPG C48 21 0 14.027 ; qtot -1 + 52 CH2 1 PVPG C49 21 0 14.027 ; qtot -1 + 53 CH3 1 PVPG C50 22 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 ; double bond + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 +; +; No pair around double bond +; +; 26 29 1 +; + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 120.00 560.00 ; double bond + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 +; +; double bond parameters below +; + 24 25 26 27 1 0 3.350 1 + 24 25 26 27 1 180 1.660 2 + 24 25 26 27 1 0 7.333 3 + 25 26 27 28 3 2.885 4.17 7.8 4.4 0.0 0.0 + 27 28 29 30 3 2.885 4.17 7.8 4.4 0.0 0.0 + 28 29 30 31 1 0 3.350 1 + 28 29 30 31 1 180 1.660 2 + 28 29 30 31 1 0 7.333 3 +; + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 1.0 6 + 27 28 29 30 1 0.000 1.0 6 + 28 29 30 31 1 0.000 5.92 3 +; + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 14 35 36 37 1 0.000 3.77 3 + 35 36 37 39 1 180.000 24.0 2 + 36 37 39 40 1 0.000 1.0 6 + 37 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 26 27 28 29 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + +; +; POPC (1-palmitoyl 2-cis-oleate phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPC rtp POPC q 0.0 + 1 CH3_ 1 POPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3_ 1 POPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3_ 1 POPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL_ 1 POPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2_ 1 POPC C5 1 0.3 14.027 ; qtot 1 + 6 CH2_ 1 POPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA_ 1 POPC O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P_ 1 POPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM_ 1 POPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM_ 1 POPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA_ 1 POPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2_ 1 POPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1_ 1 POPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE_ 1 POPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0_ 1 POPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O_ 1 POPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2_ 1 POPC C17 4 0 14.027 ; qtot 0 + 18 CH2_ 1 POPC C18 4 0 14.027 ; qtot 0 + 19 CH2_ 1 POPC C19 5 0 14.027 ; qtot 0 + 20 CH2_ 1 POPC C20 5 0 14.027 ; qtot 0 + 21 CH2_ 1 POPC C21 6 0 14.027 ; qtot 0 + 22 CH2_ 1 POPC C22 6 0 14.027 ; qtot 0 + 23 CH2_ 1 POPC C23 7 0 14.027 ; qtot 0 + 24 CR1_ 1 POPC C24 7 0 13.019 ; qtot 0 ; double bond + 25 CR1_ 1 POPC C25 8 0 13.019 ; qtot 0 ; double bond + 26 CH2_ 1 POPC C26 8 0 14.027 ; qtot 0 + 27 CH2_ 1 POPC C27 9 0 14.027 ; qtot 0 + 28 CH2_ 1 POPC C28 9 0 14.027 ; qtot 0 + 29 CH2_ 1 POPC C29 10 0 14.027 ; qtot 0 + 30 CH2_ 1 POPC C30 10 0 14.027 ; qtot 0 + 31 CH2_ 1 POPC C31 11 0 14.027 ; qtot 0 + 32 CH2_ 1 POPC CA1 11 0 14.027 ; qtot 0 + 33 CH3_ 1 POPC CA2 12 0 15.035 ; qtot 0 + 34 CH2_ 1 POPC C32 13 0.5 14.027 ; qtot 0.5 + 35 OE_ 1 POPC O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0_ 1 POPC C34 13 0.8 12.011 ; qtot 0.6 + 37 O_ 1 POPC O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2_ 1 POPC C36 14 0 14.027 ; qtot 0 + 39 CH2_ 1 POPC C37 14 0 14.027 ; qtot 0 + 40 CH2_ 1 POPC C38 15 0 14.027 ; qtot 0 + 41 CH2_ 1 POPC C39 15 0 14.027 ; qtot 0 + 42 CH2_ 1 POPC C40 16 0 14.027 ; qtot 0 + 43 CH2_ 1 POPC C41 16 0 14.027 ; qtot 0 + 44 CH2_ 1 POPC C42 17 0 14.027 ; qtot 0 + 45 CH2_ 1 POPC C43 17 0 14.027 ; qtot 0 + 46 CH2_ 1 POPC C44 18 0 14.027 ; qtot 0 + 47 CH2_ 1 POPC C45 18 0 14.027 ; qtot 0 + 48 CH2_ 1 POPC C46 19 0 14.027 ; qtot 0 + 49 CH2_ 1 POPC C47 19 0 14.027 ; qtot 0 + 50 CH2_ 1 POPC C48 20 0 14.027 ; qtot 0 + 51 CH2_ 1 POPC C49 20 0 14.027 ; qtot 0 + 52 CH3_ 1 POPC C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 1.0 6 + 24 25 26 27 1 0.000 1.0 6 + 25 26 27 28 1 0.000 5.92 3 + + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 23 24 25 26 2 0.0 167.42309 ; double bond + 36 35 38 37 2 0.0 167.42309 +; +; POPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPE rtp POPE q 0.0 + 1 H 1 POPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 POPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 POPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 POPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 POPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 POPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 POPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 POPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 POPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 POPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 POPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 POPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 POPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 POPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 POPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 POPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 POPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 POPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 POPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 POPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 POPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 POPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 POPE C23 7 0 14.027 ; qtot 0 + 24 CR1 1 POPE C24 7 0 13.019 ; qtot 0 ; double bond + 25 CR1 1 POPE C25 8 0 13.019 ; qtot 0 ; double bond + 26 CH2 1 POPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 POPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 POPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 POPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 POPE C30 10 0 14.027 ; qtot 0 + 31 CH2 1 POPE C31 11 0 14.027 ; qtot 0 + 32 CH2 1 POPE CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 POPE CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 POPE C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 POPE O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 POPE C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 POPE O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 POPE C36 14 0 14.027 ; qtot 0 + 39 CH2 1 POPE C37 14 0 14.027 ; qtot 0 + 40 CH2 1 POPE C38 15 0 14.027 ; qtot 0 + 41 CH2 1 POPE C39 15 0 14.027 ; qtot 0 + 42 CH2 1 POPE C40 16 0 14.027 ; qtot 0 + 43 CH2 1 POPE C41 16 0 14.027 ; qtot 0 + 44 CH2 1 POPE C42 17 0 14.027 ; qtot 0 + 45 CH2 1 POPE C43 17 0 14.027 ; qtot 0 + 46 CH2 1 POPE C44 18 0 14.027 ; qtot 0 + 47 CH2 1 POPE C45 18 0 14.027 ; qtot 0 + 48 CH2 1 POPE C46 19 0 14.027 ; qtot 0 + 49 CH2 1 POPE C47 19 0 14.027 ; qtot 0 + 50 CH2 1 POPE C48 20 0 14.027 ; qtot 0 + 51 CH2 1 POPE C49 20 0 14.027 ; qtot 0 + 52 CH3 1 POPE C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1330 1.1800e+07 ; double bond + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; +; No need for hydrogen pairs +; +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 +; +; No pair around double bond +; +; 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 120.00 560.00 ; double bond + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 1.0 6 + 24 25 26 27 1 0.000 1.0 6 + 25 26 27 28 1 0.000 5.92 3 + + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 23 24 25 26 2 0.0 167.42309 ; double bond + 36 35 38 37 2 0.0 167.42309 +; +; D-POPG (1-palmitoyl 2-cis-vaccenate phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol POPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +POPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPG rtp POPG q -1.0 + 1 H 1 POPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 POPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 POPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 POPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 POPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 POPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 POPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 POPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 POPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 POPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 POPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 POPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 POPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 POPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 POPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 POPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 POPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 POPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 POPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 POPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 POPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 POPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 POPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 POPG C23 8 0 14.027 ; qtot -1 + 25 CR1 1 POPG C24 8 0 13.019 ; qtot -1 ; double bond + 26 CR1 1 POPG C25 9 0 13.019 ; qtot -1 ; double bond + 27 CH2 1 POPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 POPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 POPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 POPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 POPG C30 11 0 14.027 ; qtot -1 + 32 CH2 1 POPG C31 12 0 14.027 ; qtot -1 + 33 CH2 1 POPG CA1 12 0 14.027 ; qtot -1 + 34 CH3 1 POPG CA2 13 0 15.035 ; qtot -1 + 35 CH2 1 POPG C32 14 0.5 14.027 ; qtot -0.5 + 36 OE 1 POPG O33 14 -0.7 15.9994 ; qtot -1.2 + 37 CH0 1 POPG C34 14 0.8 12.011 ; qtot -0.4 + 38 O 1 POPG O35 14 -0.6 15.9994 ; qtot -1 + 39 CH2 1 POPG C36 15 0 14.027 ; qtot -1 + 40 CH2 1 POPG C37 15 0 14.027 ; qtot -1 + 41 CH2 1 POPG C38 16 0 14.027 ; qtot -1 + 42 CH2 1 POPG C39 16 0 14.027 ; qtot -1 + 43 CH2 1 POPG C40 17 0 14.027 ; qtot -1 + 44 CH2 1 POPG C41 17 0 14.027 ; qtot -1 + 45 CH2 1 POPG C42 18 0 14.027 ; qtot -1 + 46 CH2 1 POPG C43 18 0 14.027 ; qtot -1 + 47 CH2 1 POPG C44 19 0 14.027 ; qtot -1 + 48 CH2 1 POPG C45 19 0 14.027 ; qtot -1 + 49 CH2 1 POPG C46 20 0 14.027 ; qtot -1 + 50 CH2 1 POPG C47 20 0 14.027 ; qtot -1 + 51 CH2 1 POPG C48 21 0 14.027 ; qtot -1 + 52 CH2 1 POPG C49 21 0 14.027 ; qtot -1 + 53 CH3 1 POPG C50 22 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1330 1.1800e+07 ; double bond + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 +; +; No pair around double bond +; +; 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 120.00 560.00 ; double bond + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 +; + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 1.0 6 + 25 26 27 28 1 0.000 1.0 6 + 26 27 28 29 1 0.000 5.92 3 +; + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 14 35 36 37 1 0.000 3.77 3 + 35 36 37 39 1 180.000 24.0 2 + 36 37 39 40 1 0.000 1.0 6 + 37 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-POPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 24 25 26 27 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + + +; +; CARD cardiolipin (1-palmitoyl, 2- cis-vaccenate, 3-palmitoyl, 4-cis-vaccenate diphosphatidylglycerol) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; This is the R/S/S stereoisomer (as in Rog et al. but not Dahlberg et al.). +; +; This is made from the combination of two PVPG molecules (both in this topology and in E. coli). +; +[ moleculetype ] +; Name nrexcl +CARD 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 CARD rtp CARD q -2.0 + 1 CH3 1 CARD C50' 1 0 15.035 ; qtot 0 + 2 CH2 1 CARD C49' 2 0 14.027 ; qtot 0 + 3 CH2 1 CARD C48' 2 0 14.027 ; qtot 0 + 4 CH2 1 CARD C47' 3 0 14.027 ; qtot 0 + 5 CH2 1 CARD C46' 3 0 14.027 ; qtot 0 + 6 CH2 1 CARD C45' 4 0 14.027 ; qtot 0 + 7 CH2 1 CARD C44' 4 0 14.027 ; qtot 0 + 8 CH2 1 CARD C43' 5 0 14.027 ; qtot 0 + 9 CH2 1 CARD C42' 5 0 14.027 ; qtot 0 + 10 CH2 1 CARD C41' 6 0 14.027 ; qtot 0 + 11 CH2 1 CARD C40' 6 0 14.027 ; qtot 0 + 12 CH2 1 CARD C39' 7 0 14.027 ; qtot 0 + 13 CH2 1 CARD C38' 7 0 14.027 ; qtot 0 + 14 CH2 1 CARD C37' 8 0 14.027 ; qtot 0 + 15 CH2 1 CARD C36' 8 0 14.027 ; qtot 0 + 16 O 1 CARD O35' 9 -0.6 15.9994 ; qtot -0.6 + 17 CH0 1 CARD C34' 9 0.8 12.011 ; qtot 0.2 + 18 OE 1 CARD O33' 9 -0.7 15.9994 ; qtot -0.5 + 19 CH2 1 CARD C32' 9 0.5 14.027 ; qtot 0 + 20 CH3 1 CARD CA2' 10 0 15.035 ; qtot 0 + 21 CH2 1 CARD CA1' 11 0 14.027 ; qtot 0 + 22 CH2 1 CARD C31' 11 0 14.027 ; qtot 0 + 23 CH2 1 CARD C30' 12 0 14.027 ; qtot 0 + 24 CH2 1 CARD C29' 12 0 14.027 ; qtot 0 + 25 CH2 1 CARD C28' 13 0 14.027 ; qtot 0 + 26 CR1 1 CARD C27' 13 0 13.019 ; qtot 0 ; double bond + 27 CR1 1 CARD C26' 14 0 13.019 ; qtot 0 ; double bond + 28 CH2 1 CARD C25' 14 0 14.027 ; qtot 0 + 29 CH2 1 CARD C24' 15 0 14.027 ; qtot 0 + 30 CH2 1 CARD C23' 15 0 14.027 ; qtot 0 + 31 CH2 1 CARD C22' 16 0 14.027 ; qtot 0 + 32 CH2 1 CARD C21' 16 0 14.027 ; qtot 0 + 33 CH2 1 CARD C20' 17 0 14.027 ; qtot 0 + 34 CH2 1 CARD C19' 17 0 14.027 ; qtot 0 + 35 CH2 1 CARD C18' 18 0 14.027 ; qtot 0 + 36 CH2 1 CARD C17' 18 0 14.027 ; qtot 0 + 37 O 1 CARD O16' 19 -0.7 15.9994 ; qtot -0.7 + 38 CH0 1 CARD C15' 19 0.7 12.011 ; qtot 0 + 39 OE 1 CARD O14' 19 -0.7 15.9994 ; qtot -0.7 + 40 CH1 1 CARD C13' 19 0.3 13.019 ; qtot -0.4 + 41 CH2 1 CARD C12' 19 0.4 14.027 ; qtot 0 + 42 OA 1 CARD O11' 20 -0.7 15.9994 ; qtot -0.7 + 43 OM 1 CARD O10' 20 -0.8 15.9994 ; qtot -1.5 + 44 OM 1 CARD O9' 20 -0.8 15.9994 ; qtot -2.3 + 45 P 1 CARD P8' 20 1.7 30.9738 ; qtot -0.6 + 46 OA 1 CARD O7' 20 -0.8 15.9994 ; qtot -1.4 + 47 CH2 1 CARD C6' 20 0.4 14.027 ; qtot -1 + 48 CH1 1 CARD C3 21 0.157 13.019 ; qtot -0.843 + 49 OA 1 CARD O4 21 -0.574 15.9994 ; qtot -1.417 + 50 H 1 CARD H5 21 0.417 1.008 ; qtot -1 + 51 CH2 1 CARD C6 22 0.4 14.027 ; qtot -0.6 + 52 OA 1 CARD O7 22 -0.8 15.9994 ; qtot -1.4 + 53 P 1 CARD P8 22 1.7 30.9738 ; qtot 0.3 + 54 OM 1 CARD O9 22 -0.8 15.9994 ; qtot -0.5 + 55 OM 1 CARD O10 22 -0.8 15.9994 ; qtot -1.3 + 56 OA 1 CARD O11 22 -0.7 15.9994 ; qtot -2 + 57 CH2 1 CARD C12 23 0.4 14.027 ; qtot -1.6 + 58 CH1 1 CARD C13 23 0.3 13.019 ; qtot -1.3 + 59 OE 1 CARD O14 23 -0.7 15.9994 ; qtot -2 + 60 CH0 1 CARD C15 23 0.7 12.011 ; qtot -1.3 + 61 O 1 CARD O16 23 -0.7 15.9994 ; qtot -2 + 62 CH2 1 CARD C17 24 0 14.027 ; qtot -2 + 63 CH2 1 CARD C18 24 0 14.027 ; qtot -2 + 64 CH2 1 CARD C19 25 0 14.027 ; qtot -2 + 65 CH2 1 CARD C20 25 0 14.027 ; qtot -2 + 66 CH2 1 CARD C21 26 0 14.027 ; qtot -2 + 67 CH2 1 CARD C22 26 0 14.027 ; qtot -2 + 68 CH2 1 CARD C23 27 0 14.027 ; qtot -2 + 69 CH2 1 CARD C24 27 0 14.027 ; qtot -2 + 70 CH2 1 CARD C25 28 0 14.027 ; qtot -2 + 71 CR1 1 CARD C26 28 0 13.019 ; qtot -2 ; double bond + 72 CR1 1 CARD C27 29 0 13.019 ; qtot -2 ; double bond + 73 CH2 1 CARD C28 29 0 14.027 ; qtot -2 + 74 CH2 1 CARD C29 30 0 14.027 ; qtot -2 + 75 CH2 1 CARD C30 30 0 14.027 ; qtot -2 + 76 CH2 1 CARD C31 31 0 14.027 ; qtot -2 + 77 CH2 1 CARD CA1 31 0 14.027 ; qtot -2 + 78 CH3 1 CARD CA2 32 0 15.035 ; qtot -2 + 79 CH2 1 CARD C32 33 0.5 14.027 ; qtot -1.5 + 80 OE 1 CARD O33 33 -0.7 15.9994 ; qtot -2.2 + 81 CH0 1 CARD C34 33 0.8 12.011 ; qtot -1.4 + 82 O 1 CARD O35 33 -0.6 15.9994 ; qtot -2 + 83 CH2 1 CARD C36 34 0 14.027 ; qtot -2 + 84 CH2 1 CARD C37 34 0 14.027 ; qtot -2 + 85 CH2 1 CARD C38 35 0 14.027 ; qtot -2 + 86 CH2 1 CARD C39 35 0 14.027 ; qtot -2 + 87 CH2 1 CARD C40 36 0 14.027 ; qtot -2 + 88 CH2 1 CARD C41 36 0 14.027 ; qtot -2 + 89 CH2 1 CARD C42 37 0 14.027 ; qtot -2 + 90 CH2 1 CARD C43 37 0 14.027 ; qtot -2 + 91 CH2 1 CARD C44 38 0 14.027 ; qtot -2 + 92 CH2 1 CARD C45 38 0 14.027 ; qtot -2 + 93 CH2 1 CARD C46 39 0 14.027 ; qtot -2 + 94 CH2 1 CARD C47 39 0 14.027 ; qtot -2 + 95 CH2 1 CARD C48 40 0 14.027 ; qtot -2 + 96 CH2 1 CARD C49 40 0 14.027 ; qtot -2 + 97 CH3 1 CARD C50 41 0 15.035 ; qtot -2 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 17 2 0.1480 7.6400e+06 + 16 17 2 0.1230 1.6600e+07 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1430 8.1800e+06 + 19 40 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1330 1.1800e+07 ; double bond + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 38 2 0.1480 7.6400e+06 + 37 38 2 0.1230 1.6600e+07 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1430 8.1800e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1430 8.1800e+06 + 42 45 2 0.1610 4.8400e+06 + 43 45 2 0.1480 8.6000e+06 + 44 45 2 0.1480 8.6000e+06 + 45 46 2 0.1610 4.8400e+06 + 46 47 2 0.1430 8.1800e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1430 8.1800e+06 + 48 51 2 0.1530 7.1500e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1430 8.1800e+06 + 52 53 2 0.1610 4.8400e+06 + 53 54 2 0.1480 8.6000e+06 + 53 55 2 0.1480 8.6000e+06 + 53 56 2 0.1610 4.8400e+06 + 56 57 2 0.1430 8.1800e+06 + 57 58 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 79 2 0.1530 7.1500e+06 + 59 60 2 0.1330 1.1800e+07 + 60 61 2 0.1230 1.6600e+07 + 60 62 2 0.1480 7.6400e+06 + 62 63 2 0.1530 7.1500e+06 + 63 64 2 0.1530 7.1500e+06 + 64 65 2 0.1530 7.1500e+06 + 65 66 2 0.1530 7.1500e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1530 7.1500e+06 + 68 69 2 0.1530 7.1500e+06 + 69 70 2 0.1530 7.1500e+06 + 70 71 2 0.1530 7.1500e+06 + 71 72 2 0.1330 1.1800e+07 ; double bond + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1530 7.1500e+06 + 74 75 2 0.1530 7.1500e+06 + 75 76 2 0.1530 7.1500e+06 + 76 77 2 0.1530 7.1500e+06 + 77 78 2 0.1530 7.1500e+06 + 79 80 2 0.1430 8.1800e+06 + 80 81 2 0.1330 1.1800e+07 + 81 82 2 0.1230 1.6600e+07 + 81 83 2 0.1480 7.6400e+06 + 83 84 2 0.1530 7.1500e+06 + 84 85 2 0.1530 7.1500e+06 + 85 86 2 0.1530 7.1500e+06 + 86 87 2 0.1530 7.1500e+06 + 87 88 2 0.1530 7.1500e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1530 7.1500e+06 + 90 91 2 0.1530 7.1500e+06 + 91 92 2 0.1530 7.1500e+06 + 92 93 2 0.1530 7.1500e+06 + 93 94 2 0.1530 7.1500e+06 + 94 95 2 0.1530 7.1500e+06 + 95 96 2 0.1530 7.1500e+06 + 96 97 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 17 1 + 14 16 1 + 14 18 1 + 15 19 1 + 16 19 1 + 17 40 1 + 18 39 1 + 18 41 1 + 19 38 1 + 19 42 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 +; +; No pair around double bond +; +; 25 28 1 +; + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 38 1 + 35 37 1 + 35 39 1 + 36 40 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 45 1 + 41 43 1 + 41 44 1 + 41 46 1 + 42 47 1 + 43 47 1 + 44 47 1 + 45 48 1 + 46 49 1 + 46 51 1 + 47 50 1 + 47 52 1 + 48 53 1 + 49 52 1 + 50 51 1 + 51 54 1 + 51 55 1 + 51 56 1 + 52 57 1 + 53 58 1 + 54 57 1 + 55 57 1 + 56 59 1 + 56 79 1 + 57 60 1 + 57 80 1 + 58 61 1 + 58 62 1 + 58 81 1 + 59 63 1 + 59 80 1 + 60 64 1 + 60 79 1 + 61 63 1 + 62 65 1 + 63 66 1 + 64 67 1 + 65 68 1 + 66 69 1 + 67 70 1 + 68 71 1 + 69 72 1 +; +; No pair around double bond +; +; 70 73 1 +; + 71 74 1 + 72 75 1 + 73 76 1 + 74 77 1 + 75 78 1 + 79 82 1 + 79 83 1 + 80 84 1 + 81 85 1 + 82 84 1 + 83 86 1 + 84 87 1 + 85 88 1 + 86 89 1 + 87 90 1 + 88 91 1 + 89 92 1 + 90 93 1 + 91 94 1 + 92 95 1 + 93 96 1 + 94 97 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 111.00 530.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 17 2 111.00 530.00 + 15 17 16 2 125.00 750.00 + 15 17 18 2 113.00 545.00 + 16 17 18 2 122.00 700.00 + 17 18 19 2 117.00 635.00 + 18 19 40 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 120.00 560.00 ; double bond + 26 27 28 2 120.00 560.00 ; double bond + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 38 2 111.00 530.00 + 36 38 37 2 125.00 750.00 + 36 38 39 2 113.00 545.00 + 37 38 39 2 122.00 700.00 + 38 39 40 2 117.00 635.00 + 19 40 39 2 109.50 520.00 + 19 40 41 2 109.50 520.00 + 39 40 41 2 109.50 520.00 + 40 41 42 2 111.00 530.00 + 41 42 45 2 120.00 530.00 + 42 45 43 2 109.60 450.00 + 42 45 44 2 109.60 450.00 + 42 45 46 2 103.00 420.00 + 43 45 44 2 120.00 780.00 + 43 45 46 2 109.60 450.00 + 44 45 46 2 109.60 450.00 + 45 46 47 2 120.00 530.00 + 46 47 48 2 109.50 520.00 + 47 48 49 2 109.50 520.00 + 47 48 51 2 109.50 520.00 + 49 48 51 2 109.50 520.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 520.00 + 51 52 53 2 120.00 530.00 + 52 53 54 2 109.60 450.00 + 52 53 55 2 109.60 450.00 + 52 53 56 2 103.00 420.00 + 54 53 55 2 120.00 780.00 + 54 53 56 2 109.60 450.00 + 55 53 56 2 109.60 450.00 + 53 56 57 2 120.00 530.00 + 56 57 58 2 111.00 530.00 + 57 58 59 2 109.50 520.00 + 57 58 79 2 109.50 520.00 + 59 58 79 2 109.50 520.00 + 58 59 60 2 117.00 635.00 + 59 60 61 2 122.00 700.00 + 59 60 62 2 113.00 545.00 + 61 60 62 2 125.00 750.00 + 60 62 63 2 111.00 530.00 + 62 63 64 2 111.00 530.00 + 63 64 65 2 111.00 530.00 + 64 65 66 2 111.00 530.00 + 65 66 67 2 111.00 530.00 + 66 67 68 2 111.00 530.00 + 67 68 69 2 111.00 530.00 + 68 69 70 2 111.00 530.00 + 69 70 71 2 111.00 530.00 + 70 71 72 2 120.00 560.00 ; double bond + 71 72 73 2 120.00 560.00 ; double bond + 72 73 74 2 111.00 530.00 + 73 74 75 2 111.00 530.00 + 74 75 76 2 111.00 530.00 + 75 76 77 2 111.00 530.00 + 76 77 78 2 111.00 530.00 + 58 79 80 2 111.00 530.00 + 79 80 81 2 117.00 635.00 + 80 81 82 2 122.00 700.00 + 80 81 83 2 113.00 545.00 + 82 81 83 2 125.00 750.00 + 81 83 84 2 111.00 530.00 + 83 84 85 2 111.00 530.00 + 84 85 86 2 111.00 530.00 + 85 86 87 2 111.00 530.00 + 86 87 88 2 111.00 530.00 + 87 88 89 2 111.00 530.00 + 88 89 90 2 111.00 530.00 + 89 90 91 2 111.00 530.00 + 90 91 92 2 111.00 530.00 + 91 92 93 2 111.00 530.00 + 92 93 94 2 111.00 530.00 + 93 94 95 2 111.00 530.00 + 94 95 96 2 111.00 530.00 + 95 96 97 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 5.92 3 + 2 3 4 5 1 0.000 5.92 3 + 3 4 5 6 1 0.000 5.92 3 + 4 5 6 7 1 0.000 5.92 3 + 5 6 7 8 1 0.000 5.92 3 + 6 7 8 9 1 0.000 5.92 3 + 7 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 5.92 3 + 9 10 11 12 1 0.000 5.92 3 + 10 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 17 1 0.000 5.92 3 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 180.000 24.0 2 + 17 18 19 40 1 0.000 3.77 3 + 18 19 40 41 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 +; + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 1.0 6 + 26 27 28 29 1 0.000 1.0 6 + 27 28 29 30 1 0.000 5.92 3 +; + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 38 1 0.000 5.92 3 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 180.000 24.0 2 + 38 39 40 41 1 0.000 3.77 3 + 19 40 41 42 1 0.000 5.92 3 + 40 41 42 45 1 0.000 3.77 3 + 41 42 45 46 1 0.000 3.19 3 + 41 42 45 46 1 0.000 5.09 2 + 42 45 46 47 1 0.000 3.19 3 + 42 45 46 47 1 0.000 5.09 2 + 45 46 47 48 1 0.000 3.77 3 + 46 47 48 51 1 0.000 5.92 3 + 47 48 49 50 1 0.000 1.26 3 + 47 48 51 52 1 0.000 5.92 3 + 48 51 52 53 1 0.000 3.77 3 + 51 52 53 56 1 0.000 5.09 2 + 51 52 53 56 1 0.000 3.19 3 + 52 53 56 57 1 0.000 5.09 2 + 52 53 56 57 1 0.000 3.19 3 + 53 56 57 58 1 0.000 3.77 3 + 56 57 58 79 1 0.000 5.92 3 + 57 58 59 60 1 0.000 3.77 3 + 57 58 79 80 1 0.000 5.92 3 + 58 59 60 62 1 180.000 24.0 2 + 59 60 62 63 1 0.000 1.0 6 + 60 62 63 64 1 0.000 5.92 3 + 62 63 64 65 1 0.000 5.92 3 + 63 64 65 66 1 0.000 5.92 3 + 64 65 66 67 1 0.000 5.92 3 + 65 66 67 68 1 0.000 5.92 3 + 66 67 68 69 1 0.000 5.92 3 + 67 68 69 70 1 0.000 5.92 3 +; + 68 69 70 71 1 0.000 5.92 3 + 69 70 71 72 1 0.000 1.0 6 + 71 72 73 74 1 0.000 1.0 6 + 72 73 74 75 1 0.000 5.92 3 +; + 73 74 75 76 1 0.000 5.92 3 + 74 75 76 77 1 0.000 5.92 3 + 75 76 77 78 1 0.000 5.92 3 + 58 79 80 81 1 0.000 3.77 3 + 79 80 81 83 1 180.000 24.0 2 + 80 81 83 84 1 0.000 1.0 6 + 81 83 84 85 1 0.000 5.92 3 + 83 84 85 86 1 0.000 5.92 3 + 84 85 86 87 1 0.000 5.92 3 + 85 86 87 88 1 0.000 5.92 3 + 86 87 88 89 1 0.000 5.92 3 + 87 88 89 90 1 0.000 5.92 3 + 88 89 90 91 1 0.000 5.92 3 + 89 90 91 92 1 0.000 5.92 3 + 90 91 92 93 1 0.000 5.92 3 + 91 92 93 94 1 0.000 5.92 3 + 92 93 94 95 1 0.000 5.92 3 + 93 94 95 96 1 0.000 5.92 3 + 94 95 96 97 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 16 15 18 17 2 0.0 167.42309 + 25 26 27 28 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + 40 39 19 41 2 35.26439 334.84617 ; R + 47 49 51 48 2 35.26439 334.84617 ; S (well, not a true chiral centre in CARD) + 57 59 79 58 2 35.26439 334.84617 ; S + 60 59 62 61 2 0.0 167.42309 + 70 71 72 73 2 0.0 167.42309 + 81 80 83 82 2 0.0 167.42309 + + + +[ moleculetype ] +; Name nrexcl +CHOL 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2r 1 CHOL C1 1 0.000 14.0270 + 2 CH2r 1 CHOL C2 1 0.000 14.0270 + 3 CH1 1 CHOL C3 1 0.250 13.0190 + 4 OA 1 CHOL O1 1 -0.650 15.9994 + 5 H 1 CHOL HO1 1 0.400 1.0080 + 6 CH2r 1 CHOL C4 1 0.000 14.0270 ; 0.000 + 7 C 1 CHOL C5 2 0.100 12.0110 + 8 CR1 1 CHOL C6 2 -0.100 13.0190 + 9 CH2r 1 CHOL C7 2 0.000 14.0270 + 10 CH1 1 CHOL C8 2 0.000 13.0190 + 11 CH1 1 CHOL C9 2 0.000 13.0190 + 12 CH0 1 CHOL C10 2 0.000 12.0110 + 13 CH3 1 CHOL C19 2 0.000 15.0350 ; 0.000 + 14 CH2r 1 CHOL C11 3 0.000 14.0270 + 15 CH1 1 CHOL C14 3 0.000 13.0190 + 16 CH2r 1 CHOL C12 3 0.000 14.0270 + 17 CH0 1 CHOL C13 3 0.000 12.0110 + 18 CH3 1 CHOL C18 3 0.000 15.0350 ; 0.000 + 19 CH2r 1 CHOL C15 4 0.000 14.0270 + 20 CH2r 1 CHOL C16 4 0.000 14.0270 + 21 CH1 1 CHOL C17 4 0.000 13.0190 ; 0.000 + 22 CH1 1 CHOL C20 5 0.000 13.0190 + 23 CH3 1 CHOL C21 5 0.000 15.0350 + 24 CH2 1 CHOL C22 5 0.000 14.0270 + 25 CH2 1 CHOL C23 5 0.000 14.0270 + 26 CH2 1 CHOL C24 5 0.000 14.0270 + 27 CH1 1 CHOL C25 5 0.000 13.0190 + 28 CH3 1 CHOL C26 5 0.000 15.0350 + 29 CH3 1 CHOL C27 5 0.000 15.0350 ; 0.000 +; total charge of the molecule: 0.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 12 2 0.1530 7.1500e+06 + 2 3 2 0.1530 7.1500e+06 + 3 4 2 0.1430 8.1800e+06 + 3 6 2 0.1530 7.1500e+06 + 4 5 2 0.1000 1.5700e+07 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1330 1.1800e+07 + 7 12 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 10 15 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 11 14 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 14 16 2 0.1530 7.1500e+06 + 15 17 2 0.1530 7.1500e+06 + 15 19 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 17 21 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 22 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 29 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 4 1 + 1 6 1 + 1 8 1 + 1 10 1 + 1 14 1 + 2 5 1 + 2 7 1 + 2 11 1 + 2 13 1 + 3 8 1 + 3 12 1 + 4 7 1 + 5 6 1 + 6 11 1 + 6 13 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 13 1 + 8 15 1 + 9 14 1 + 9 17 1 + 9 19 1 + 10 13 1 + 10 16 1 + 10 18 1 + 10 20 1 + 10 21 1 + 11 17 1 + 11 19 1 + 12 15 1 + 12 16 1 + 13 14 1 + 14 15 1 + 14 18 1 + 14 21 1 + 15 22 1 + 16 19 1 + 16 20 1 + 16 22 1 + 17 23 1 + 17 24 1 + 18 19 1 + 18 20 1 + 18 22 1 + 19 22 1 + 20 23 1 + 20 24 1 + 21 25 1 + 22 26 1 + 23 25 1 + 24 27 1 + 25 28 1 + 25 29 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 12 2 111.00 530.00 + 1 2 3 2 111.00 530.00 + 2 3 4 2 111.00 530.00 + 2 3 6 2 111.00 530.00 + 4 3 6 2 111.00 530.00 + 3 4 5 2 109.50 450.00 + 3 6 7 2 111.00 530.00 + 6 7 8 2 120.00 560.00 + 6 7 12 2 120.00 560.00 + 8 7 12 2 120.00 560.00 + 7 8 9 2 120.00 560.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 9 10 15 2 111.00 530.00 + 11 10 15 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 10 11 14 2 111.00 530.00 + 12 11 14 2 111.00 530.00 + 1 12 7 2 111.00 530.00 + 1 12 11 2 111.00 530.00 + 1 12 13 2 111.00 530.00 + 7 12 11 2 111.00 530.00 + 7 12 13 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 11 14 16 2 111.00 530.00 + 10 15 17 2 111.00 530.00 + 10 15 19 2 116.00 465.00 + 17 15 19 2 103.00 420.00 + 14 16 17 2 111.00 530.00 + 15 17 16 2 111.00 530.00 + 15 17 18 2 111.00 530.00 + 15 17 21 2 103.00 420.00 + 16 17 18 2 111.00 530.00 + 16 17 21 2 116.00 465.00 + 18 17 21 2 111.00 530.00 + 15 19 20 2 103.00 420.00 + 19 20 21 2 108.00 465.00 + 17 21 20 2 103.00 420.00 + 17 21 22 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 21 22 24 2 111.00 530.00 + 23 22 24 2 111.00 530.00 + 22 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 26 27 29 2 111.00 530.00 + 28 27 29 2 111.00 530.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc + 12 7 8 9 2 0.00 167.36 + 7 6 8 12 2 0.00 167.36 + 3 2 4 6 2 35.26 334.72 + 10 9 11 15 2 35.26 334.72 + 11 12 10 14 2 35.26 334.72 + 15 17 10 19 2 35.26 334.72 + 21 17 20 22 2 35.26 334.72 + 22 21 23 24 2 35.26 334.72 + 27 26 28 29 2 35.26 334.72 +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 12 1 2 3 1 0.00 5.92 3 + 2 1 12 7 1 0.00 5.92 3 + 1 2 3 6 1 0.00 5.92 3 + 2 3 4 5 1 0.00 1.26 3 + 2 3 6 7 1 0.00 5.92 3 + 3 6 7 12 1 0.00 1.00 6 + 6 7 12 1 1 0.00 1.00 6 + 7 8 9 10 1 0.00 1.00 6 + 8 9 10 11 1 0.00 5.92 3 + 9 10 11 12 1 0.00 5.92 3 + 9 10 15 17 1 0.00 5.92 3 + 10 11 12 7 1 0.00 5.92 3 + 10 11 14 16 1 0.00 5.92 3 + 11 14 16 17 1 0.00 5.92 3 + 10 15 17 16 1 0.00 5.92 3 + 17 15 19 20 1 0.00 5.92 3 + 14 16 17 15 1 0.00 5.92 3 + 15 17 21 20 1 0.00 5.92 3 + 15 19 20 21 1 0.00 5.92 3 + 19 20 21 17 1 0.00 5.92 3 + 17 21 22 24 1 0.00 5.92 3 + 21 22 24 25 1 0.00 5.92 3 + 22 24 25 26 1 0.00 5.92 3 + 24 25 26 27 1 0.00 5.92 3 + 25 26 27 28 1 0.00 5.92 3 +[ exclusions ] +; ai aj funct ; GROMOS 1-4 exclusions + 6 9 + 9 12 + +; +; GROMOS-CKP L-POPS. Thomas Piggot 2011 +; +[ moleculetype ] +; Name nrexcl +POPS 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 OM 1 POPS O1 1 -0.635 15.9994 ; qtot -0.635 + 2 OM 1 POPS O2 1 -0.635 15.9994 ; qtot -1.27 + 3 C 1 POPS C3 1 0.27 12.011 ; qtot -1 + 4 CH1 1 POPS C4 2 0.3 13.019 ; qtot -0.7 + 5 NL 1 POPS N5 2 -0.5 14.0067 ; qtot -1.2 + 6 H 1 POPS HN1 2 0.4 1.008 ; qtot -0.8 + 7 H 1 POPS HN2 2 0.4 1.008 ; qtot -0.4 + 8 H 1 POPS HN3 2 0.4 1.008 ; qtot 0 + 9 CH2 1 POPS C6 3 0.4 14.027 ; qtot 0.4 + 10 OA 1 POPS O7 3 -0.8 15.9994 ; qtot -0.4 + 11 P 1 POPS P8 3 1.7 30.9738 ; qtot 1.3 + 12 OM 1 POPS O9 3 -0.8 15.9994 ; qtot 0.5 + 13 OM 1 POPS O10 3 -0.8 15.9994 ; qtot -0.3 + 14 OA 1 POPS O11 3 -0.7 15.9994 ; qtot -1 + 15 CH2 1 POPS C12 4 0.4 14.027 ; qtot -0.6 + 16 CH1 1 POPS C13 4 0.3 13.019 ; qtot -0.3 + 17 OE 1 POPS O14 4 -0.7 15.9994 ; qtot -1 + 18 CH0 1 POPS C15 4 0.7 12.011 ; qtot -0.3 + 19 O 1 POPS O16 4 -0.7 15.9994 ; qtot -1 + 20 CH2 1 POPS C17 5 0 14.027 ; qtot -1 + 21 CH2 1 POPS C18 5 0 14.027 ; qtot -1 + 22 CH2 1 POPS C19 6 0 14.027 ; qtot -1 + 23 CH2 1 POPS C20 6 0 14.027 ; qtot -1 + 24 CH2 1 POPS C21 7 0 14.027 ; qtot -1 + 25 CH2 1 POPS C22 7 0 14.027 ; qtot -1 + 26 CH2 1 POPS C23 8 0 14.027 ; qtot -1 + 27 CR1 1 POPS C24 8 0 13.019 ; qtot -1 + 28 CR1 1 POPS C25 9 0 13.019 ; qtot -1 + 29 CH2 1 POPS C26 9 0 14.027 ; qtot -1 + 30 CH2 1 POPS C27 10 0 14.027 ; qtot -1 + 31 CH2 1 POPS C28 10 0 14.027 ; qtot -1 + 32 CH2 1 POPS C29 11 0 14.027 ; qtot -1 + 33 CH2 1 POPS C30 11 0 14.027 ; qtot -1 + 34 CH2 1 POPS C31 12 0 14.027 ; qtot -1 + 35 CH2 1 POPS CA1 12 0 14.027 ; qtot -1 + 36 CH3 1 POPS CA2 13 0 15.035 ; qtot -1 + 37 CH2 1 POPS C32 14 0.5 14.027 ; qtot -0.5 + 38 OE 1 POPS O33 14 -0.7 15.9994 ; qtot -1.2 + 39 CH0 1 POPS C34 14 0.8 12.011 ; qtot -0.4 + 40 O 1 POPS O35 14 -0.6 15.9994 ; qtot -1 + 41 CH2 1 POPS C36 15 0 14.027 ; qtot -1 + 42 CH2 1 POPS C37 15 0 14.027 ; qtot -1 + 43 CH2 1 POPS C38 16 0 14.027 ; qtot -1 + 44 CH2 1 POPS C39 16 0 14.027 ; qtot -1 + 45 CH2 1 POPS C40 17 0 14.027 ; qtot -1 + 46 CH2 1 POPS C41 17 0 14.027 ; qtot -1 + 47 CH2 1 POPS C42 18 0 14.027 ; qtot -1 + 48 CH2 1 POPS C43 18 0 14.027 ; qtot -1 + 49 CH2 1 POPS C44 19 0 14.027 ; qtot -1 + 50 CH2 1 POPS C45 19 0 14.027 ; qtot -1 + 51 CH2 1 POPS C46 20 0 14.027 ; qtot -1 + 52 CH2 1 POPS C47 20 0 14.027 ; qtot -1 + 53 CH2 1 POPS C48 21 0 14.027 ; qtot -1 + 54 CH2 1 POPS C49 21 0 14.027 ; qtot -1 + 55 CH3 1 POPS C50 22 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 3 2 0.1250 1.3400e+07 + 2 3 2 0.1250 1.3400e+07 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1470 8.7100e+06 + 4 9 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.8700e+07 + 5 7 2 0.1000 1.8700e+07 + 5 8 2 0.1000 1.8700e+07 + 9 10 2 0.1430 8.1800e+06 + 10 11 2 0.1610 4.8400e+06 + 11 12 2 0.1480 8.6000e+06 + 11 13 2 0.1480 8.6000e+06 + 11 14 2 0.1610 4.8400e+06 + 14 15 2 0.1430 8.1800e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1430 8.1800e+06 + 16 37 2 0.1530 7.1500e+06 + 17 18 2 0.1330 1.1800e+07 + 18 19 2 0.1230 1.6600e+07 + 18 20 2 0.1480 7.6400e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1330 1.1800e+07 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 37 38 2 0.1430 8.1800e+06 + 38 39 2 0.1330 1.1800e+07 + 39 40 2 0.1230 1.6600e+07 + 39 41 2 0.1480 7.6400e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 5 1 + 1 9 1 + 2 5 1 + 2 9 1 + 3 10 1 + 4 11 1 + 5 10 1 + 9 12 1 + 9 13 1 + 9 14 1 + 10 15 1 + 11 16 1 + 12 15 1 + 13 15 1 + 14 17 1 + 14 37 1 + 15 18 1 + 15 38 1 + 16 19 1 + 16 20 1 + 16 39 1 + 17 21 1 + 17 38 1 + 18 22 1 + 18 37 1 + 19 21 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 37 40 1 + 37 41 1 + 38 42 1 + 39 43 1 + 40 42 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 3 2 2 126.00 770.00 + 1 3 4 2 117.00 635.00 + 2 3 4 2 117.00 635.00 + 3 4 5 2 109.50 520.00 + 3 4 9 2 109.50 520.00 + 5 4 9 2 109.50 520.00 + 4 5 6 2 109.50 425.00 + 4 5 7 2 109.50 425.00 + 4 5 8 2 109.50 425.00 + 6 5 7 2 109.50 380.00 + 6 5 8 2 109.50 380.00 + 7 5 8 2 109.50 380.00 + 4 9 10 2 109.50 520.00 + 9 10 11 2 120.00 530.00 + 10 11 12 2 109.60 450.00 + 10 11 13 2 109.60 450.00 + 10 11 14 2 103.00 420.00 + 12 11 13 2 120.00 780.00 + 12 11 14 2 109.60 450.00 + 13 11 14 2 109.60 450.00 + 11 14 15 2 120.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 109.50 520.00 + 15 16 37 2 109.50 520.00 + 17 16 37 2 109.50 520.00 + 16 17 18 2 117.00 635.00 + 17 18 19 2 122.00 700.00 + 17 18 20 2 113.00 545.00 + 19 18 20 2 125.00 750.00 + 18 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 120.00 560.00 + 27 28 29 2 120.00 560.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 16 37 38 2 111.00 530.00 + 37 38 39 2 117.00 635.00 + 38 39 40 2 122.00 700.00 + 38 39 41 2 113.00 545.00 + 40 39 41 2 125.00 750.00 + 39 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 2 3 4 5 1 0.000 1.0 6 + 3 4 5 6 1 0.000 3.77 3 + 5 4 9 10 1 0.000 5.92 3 + 4 9 10 11 1 0.000 3.77 3 + 9 10 11 14 1 0.000 5.09 2 + 9 10 11 14 1 0.000 3.19 3 + 10 11 14 15 1 0.000 5.09 2 + 10 11 14 15 1 0.000 3.19 3 + 11 14 15 16 1 0.000 3.77 3 + 14 15 16 37 1 0.000 5.92 3 + 15 16 17 18 1 0.000 3.77 3 + 15 16 37 38 1 0.000 5.92 3 + 16 17 18 20 1 180.000 24.0 2 + 17 18 20 21 1 0.000 1.0 6 + 18 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 1.0 6 + 27 28 29 30 1 0.000 1.0 6 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 16 37 38 39 1 0.000 3.77 3 + 37 38 39 41 1 180.000 24.0 2 + 38 39 41 42 1 0.000 1.0 6 + 39 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + 52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 1 2 4 3 2 0.0 167.42309 + 4 5 3 9 2 35.26439 334.84617 ; L + 15 37 17 16 2 35.26439 334.84617 + 18 17 20 19 2 0.0 167.42309 + 26 27 28 29 2 0.0 167.42309 + 39 38 41 40 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +POPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 POPA rtp POPA q 0.0 + 1 OM 1 POPA O7 2 -1.001 15.9994 ; qtot 0.6 + 2 P 1 POPA P1 2 1.596 30.9738 ; qtot 2.3 + 3 OM 1 POPA O9 2 -1.001 15.9994 ; qtot 1.5 + 4 OM 1 POPA O10 2 -1.001 15.9994 ; qtot 0.7 + 5 OA 1 POPA O11 2 -0.823 15.9994 ; qtot 0 + 6 CH2 1 POPA C12 3 0.53 14.027 ; qtot 0.4 + 7 CH1 1 POPA C13 3 0.4 13.019 ; qtot 0.7 + 8 OE 1 POPA O14 3 -0.7 15.9994 ; qtot 0 + 9 CH0 1 POPA C15 3 0.7 12.011 ; qtot 0.7 + 10 O 1 POPA O16 3 -0.7 15.9994 ; qtot 0 + 11 CH2 1 POPA C17 4 0 14.027 ; qtot 0 + 12 CH2 1 POPA C18 4 0 14.027 ; qtot 0 + 13 CH2 1 POPA C19 5 0 14.027 ; qtot 0 + 14 CH2 1 POPA C20 5 0 14.027 ; qtot 0 + 15 CH2 1 POPA C21 6 0 14.027 ; qtot 0 + 16 CH2 1 POPA C22 6 0 14.027 ; qtot 0 + 17 CH2 1 POPA C23 7 0 14.027 ; qtot 0 + 18 CR1 1 POPA C24 7 0 13.019 ; qtot 0 ; double bond + 19 CR1 1 POPA C25 8 0 13.019 ; qtot 0 ; double bond + 20 CH2 1 POPA C26 8 0 14.027 ; qtot 0 + 21 CH2 1 POPA C27 9 0 14.027 ; qtot 0 + 22 CH2 1 POPA C28 9 0 14.027 ; qtot 0 + 23 CH2 1 POPA C29 10 0 14.027 ; qtot 0 + 24 CH2 1 POPA C30 10 0 14.027 ; qtot 0 + 25 CH2 1 POPA C31 11 0 14.027 ; qtot 0 + 26 CH2 1 POPA CA1 11 0 14.027 ; qtot 0 + 27 CH3 1 POPA CA2 12 0 15.035 ; qtot 0 + 28 CH2 1 POPA C32 13 0.5 14.027 ; qtot 0.5 + 29 OE 1 POPA O33 13 -0.7 15.9994 ; qtot -0.2 + 30 CH0 1 POPA C34 13 0.8 12.011 ; qtot 0.6 + 31 O 1 POPA O35 13 -0.6 15.9994 ; qtot 0 + 32 CH2 1 POPA C36 14 0 14.027 ; qtot 0 + 33 CH2 1 POPA C37 14 0 14.027 ; qtot 0 + 34 CH2 1 POPA C38 15 0 14.027 ; qtot 0 + 35 CH2 1 POPA C39 15 0 14.027 ; qtot 0 + 36 CH2 1 POPA C40 16 0 14.027 ; qtot 0 + 37 CH2 1 POPA C41 16 0 14.027 ; qtot 0 + 38 CH2 1 POPA C42 17 0 14.027 ; qtot 0 + 39 CH2 1 POPA C43 17 0 14.027 ; qtot 0 + 40 CH2 1 POPA C44 18 0 14.027 ; qtot 0 + 41 CH2 1 POPA C45 18 0 14.027 ; qtot 0 + 42 CH2 1 POPA C46 19 0 14.027 ; qtot 0 + 43 CH2 1 POPA C47 19 0 14.027 ; qtot 0 + 44 CH2 1 POPA C48 20 0 14.027 ; qtot 0 + 45 CH2 1 POPA C49 20 0 14.027 ; qtot 0 + 46 CH3 1 POPA C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1330 1.1800e+07 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1480 7.6400e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 28 31 1 + 28 32 1 + 29 33 1 + 30 34 1 + 31 33 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 117.00 635.00 + 29 30 31 2 122.00 700.00 + 29 30 32 2 113.00 545.00 + 31 30 32 2 125.00 750.00 + 30 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 5 6 1 0.000 1.05 3 + 2 5 6 7 1 0.000 3.77 3 + 5 6 7 28 1 0.000 5.92 3 + 6 7 8 9 1 0.000 3.77 3 + 6 7 28 29 1 0.000 5.92 3 + 7 8 9 11 1 180.000 24.0 2 + 8 9 11 12 1 0.000 1.0 6 + 9 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 5.92 3 + 14 15 16 17 1 0.000 5.92 3 + 15 16 17 18 1 0.000 5.92 3 + 16 17 18 19 1 0.000 1.0 6 + 18 19 20 21 1 0.000 1.0 6 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 7 28 29 30 1 0.000 3.77 3 + 28 29 30 32 1 180.000 24.0 2 + 29 30 32 33 1 0.000 1.0 6 + 30 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 6 28 8 7 2 35.26439 334.84617 + 9 8 11 10 2 0.0 167.42309 + 17 18 19 20 2 0.0 167.42309 ; double bond + 30 29 32 31 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +DAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DAG rtp DAG q 0.0 + 1 H 1 DAG H1A 1 0.4 1.000 ; qtot 0.4 + 2 OA 1 DAG O11 1 -0.63 15.9994 ; qtot -0.23 + 3 CH2 1 DAG C12 1 0.4 14.027 ; qtot 0.17 + 4 CH1 1 DAG C13 2 0.33 13.019 ; qtot 0.5 + 5 OE 1 DAG O14 2 -0.6 15.9994 ; qtot -0.1 + 6 CH0 1 DAG C15 2 0.7 12.011 ; qtot 0.6 + 7 O 1 DAG O16 2 -0.6 15.9994 ; qtot 0 + 8 CH2 1 DAG C17 4 0 14.027 ; qtot 0 + 9 CH2 1 DAG C18 4 0 14.027 ; qtot 0 + 10 CH2 1 DAG C19 5 0 14.027 ; qtot 0 + 11 CH2 1 DAG C20 5 0 14.027 ; qtot 0 + 12 CH2 1 DAG C21 6 0 14.027 ; qtot 0 + 13 CH2 1 DAG C22 6 0 14.027 ; qtot 0 + 14 CH2 1 DAG C23 7 0 14.027 ; qtot 0 + 15 CR1 1 DAG C24 7 0 13.019 ; qtot 0 ; double bond + 16 CR1 1 DAG C25 8 0 13.019 ; qtot 0 ; double bond + 17 CH2 1 DAG C26 8 0 14.027 ; qtot 0 + 18 CH2 1 DAG C27 9 0 14.027 ; qtot 0 + 19 CH2 1 DAG C28 9 0 14.027 ; qtot 0 + 20 CH2 1 DAG C29 10 0 14.027 ; qtot 0 + 21 CH2 1 DAG C30 10 0 14.027 ; qtot 0 + 22 CH2 1 DAG C31 11 0 14.027 ; qtot 0 + 23 CH2 1 DAG CA1 11 0 14.027 ; qtot 0 + 24 CH3 1 DAG CA2 12 0 15.035 ; qtot 0 + 25 CH2 1 DAG C32 13 0.5 14.027 ; qtot 0.5 + 26 OE 1 DAG O33 13 -0.7 15.9994 ; qtot -0.2 + 27 CH0 1 DAG C34 13 0.8 12.011 ; qtot 0.6 + 28 O 1 DAG O35 13 -0.6 15.9994 ; qtot 0 + 29 CH2 1 DAG C36 14 0 14.027 ; qtot 0 + 30 CH2 1 DAG C37 14 0 14.027 ; qtot 0 + 31 CH2 1 DAG C38 15 0 14.027 ; qtot 0 + 32 CH2 1 DAG C39 15 0 14.027 ; qtot 0 + 33 CH2 1 DAG C40 16 0 14.027 ; qtot 0 + 34 CH2 1 DAG C41 16 0 14.027 ; qtot 0 + 35 CH2 1 DAG C42 17 0 14.027 ; qtot 0 + 36 CH2 1 DAG C43 17 0 14.027 ; qtot 0 + 37 CH2 1 DAG C44 18 0 14.027 ; qtot 0 + 38 CH2 1 DAG C45 18 0 14.027 ; qtot 0 + 39 CH2 1 DAG C46 19 0 14.027 ; qtot 0 + 40 CH2 1 DAG C47 19 0 14.027 ; qtot 0 + 41 CH2 1 DAG C48 20 0 14.027 ; qtot 0 + 42 CH2 1 DAG C49 20 0 14.027 ; qtot 0 + 43 CH3 1 DAG C50 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 26 2 0.1430 8.1800e+06 + 26 27 2 0.1330 1.1800e+07 + 27 28 2 0.1230 1.6600e+07 + 27 29 2 0.1480 7.6400e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 25 28 1 + 25 29 1 + 26 30 1 + 27 31 1 + 28 30 1 + 29 32 1 + 30 33 1 + 31 34 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 5 4 25 2 109.50 520.00 + 4 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 26 2 111.00 530.00 + 25 26 27 2 117.00 635.00 + 26 27 28 2 122.00 700.00 + 26 27 29 2 113.00 545.00 + 28 27 29 2 125.00 750.00 + 27 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 25 1 0.000 5.92 3 + 3 4 5 6 1 0.000 3.77 3 + 3 4 25 26 1 0.000 5.92 3 + 4 5 6 8 1 180.000 24.0 2 + 5 6 8 9 1 0.000 1.0 6 + 6 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 5.92 3 + 9 10 11 12 1 0.000 5.92 3 + 10 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 1.0 6 + 15 16 17 18 1 0.000 1.0 6 + 16 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 4 25 26 27 1 0.000 3.77 3 + 25 26 27 29 1 180.000 24.0 2 + 26 27 29 30 1 0.000 1.0 6 + 27 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 32 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 25 5 4 2 35.26439 334.84617 + 6 5 8 7 2 0.0 167.42309 + 14 15 16 17 2 0.0 167.42309 ; double bond + 27 26 29 28 2 0.0 167.42309 + +; +; GROMOS-CKP POPI(4,5)P (1-palmitoyl, 2-oleoyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)). Thomas Piggot 2012 +; +; If you use this lipid topology please cite the following paper for the headgroup (I3P) parameters: +; +; Stability and Membrane Orientation of the Fukutin Transmembrane Domain: A Combined Multiscale Molecular Dynamics and Circular Dichroism Study +; http://pubs.acs.org/doi/abs/10.1021/bi101743w +; +; and for the rest of the lipid parameters: +; +; Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study +; http://pubs.acs.org/doi/abs/10.1021/ct3003157 +; +[ moleculetype ] +; Name nrexcl +PIP2 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 PIP2 rtp PIP2 q -5.0 + 1 CH1_ 1 PIP2 C1 1 0.232 13.019 ; qtot 0.232 + 2 OA_ 1 PIP2 OP11 1 -0.632 15.9994 ; qtot -0.4 + 3 P_ 1 PIP2 P1 1 1.7 30.9738 ; qtot 1.3 + 4 OM_ 1 PIP2 OP12 1 -0.8 15.9994 ; qtot 0.5 + 5 OM_ 1 PIP2 OP13 1 -0.8 15.9994 ; qtot -0.3 + 6 OA_ 1 PIP2 OP14 1 -0.7 15.9994 ; qtot -1 + 7 CH2_ 1 PIP2 C7 2 0.4 14.027 ; qtot -0.6 + 8 CH1_ 1 PIP2 C8 2 0.3 13.019 ; qtot -0.3 + 9 OE_ 1 PIP2 O9 2 -0.7 15.9994 ; qtot -1 + 10 CH0_ 1 PIP2 C10 2 0.7 12.011 ; qtot -0.3 + 11 O_ 1 PIP2 O11 2 -0.7 15.9994 ; qtot -1 + 12 CH2_ 1 PIP2 C12 3 0 14.027 ; qtot -1 + 13 CH2_ 1 PIP2 C13 3 0 14.027 ; qtot -1 + 14 CH2_ 1 PIP2 C14 4 0 14.027 ; qtot -1 + 15 CH2_ 1 PIP2 C15 4 0 14.027 ; qtot -1 + 16 CH2_ 1 PIP2 C16 5 0 14.027 ; qtot -1 + 17 CH2_ 1 PIP2 C17 5 0 14.027 ; qtot -1 + 18 CH2_ 1 PIP2 C18 6 0 14.027 ; qtot -1 + 19 CH2_ 1 PIP2 C19 6 0 14.027 ; qtot -1 + 20 CH2_ 1 PIP2 C20 7 0 14.027 ; qtot -1 + 21 CH2_ 1 PIP2 C21 7 0 14.027 ; qtot -1 + 22 CH2_ 1 PIP2 C22 8 0 14.027 ; qtot -1 + 23 CH2_ 1 PIP2 C23 8 0 14.027 ; qtot -1 + 24 CH2_ 1 PIP2 C24 9 0 14.027 ; qtot -1 + 25 CH2_ 1 PIP2 C25 9 0 14.027 ; qtot -1 + 26 CH2_ 1 PIP2 C26 10 0 14.027 ; qtot -1 + 27 CH2_ 1 PIP2 CA1 10 0 14.027 ; qtot -1 + 28 CH3_ 1 PIP2 CA2 11 0 15.035 ; qtot -1 + 29 CH2_ 1 PIP2 C27 12 0.5 14.027 ; qtot -0.5 + 30 OE_ 1 PIP2 O28 12 -0.7 15.9994 ; qtot -1.2 + 31 CH0_ 1 PIP2 C29 12 0.8 12.011 ; qtot -0.4 + 32 O_ 1 PIP2 O30 12 -0.6 15.9994 ; qtot -1 + 33 CH2_ 1 PIP2 C31 13 0 14.027 ; qtot -1 + 34 CH2_ 1 PIP2 C32 13 0 14.027 ; qtot -1 + 35 CH2_ 1 PIP2 C33 14 0 14.027 ; qtot -1 + 36 CH2_ 1 PIP2 C34 14 0 14.027 ; qtot -1 + 37 CH2_ 1 PIP2 C35 15 0 14.027 ; qtot -1 + 38 CH2_ 1 PIP2 C36 15 0 14.027 ; qtot -1 + 39 CH2_ 1 PIP2 C37 16 0 14.027 ; qtot -1 + 40 CH2_ 1 PIP2 C38 16 0 14.027 ; qtot -1 + 41 CH2_ 1 PIP2 C39 17 0 14.027 ; qtot -1 + 42 CH2_ 1 PIP2 C40 17 0 14.027 ; qtot -1 + 43 CH2_ 1 PIP2 C41 18 0 14.027 ; qtot -1 + 44 CH2_ 1 PIP2 C42 18 0 14.027 ; qtot -1 + 45 CH2_ 1 PIP2 C43 19 0 14.027 ; qtot -1 + 46 CH2_ 1 PIP2 C44 19 0 14.027 ; qtot -1 + 47 CH3_ 1 PIP2 C45 20 0 15.035 ; qtot -1 + 48 CH1_ 1 PIP2 C2 21 0.232 13.019 ; qtot -0.768 + 49 OA_ 1 PIP2 O2 21 -0.642 15.9994 ; qtot -1.41 + 50 H_ 1 PIP2 HO2 21 0.41 1.008 ; qtot -1 + 51 CH1_ 1 PIP2 C3 22 0.232 13.019 ; qtot -0.768 + 52 OA_ 1 PIP2 O3 22 -0.642 15.9994 ; qtot -1.41 + 53 H_ 1 PIP2 HO3 22 0.41 1.008 ; qtot -1 + 54 CH1_ 1 PIP2 C4 23 0.232 13.019 ; qtot -0.768 + 55 OA_ 1 PIP2 OP41 23 -0.825 15.9994 ; qtot -1.593 + 56 P_ 1 PIP2 P4 23 1.596 30.9738 ; qtot 0.003 + 57 OM_ 1 PIP2 OP42 23 -1.001 15.9994 ; qtot -0.998 + 58 OM_ 1 PIP2 OP43 23 -1.001 15.9994 ; qtot -1.999 + 59 OM_ 1 PIP2 OP44 23 -1.001 15.9994 ; qtot -3 + 60 CH1_ 1 PIP2 C5 24 0.232 13.019 ; qtot -2.768 + 61 OA_ 1 PIP2 OP51 24 -0.825 15.9994 ; qtot -3.593 + 62 P_ 1 PIP2 P5 24 1.596 30.9738 ; qtot -1.997 + 63 OM_ 1 PIP2 OP52 24 -1.001 15.9994 ; qtot -2.998 + 64 OM_ 1 PIP2 OP53 24 -1.001 15.9994 ; qtot -3.999 + 65 OM_ 1 PIP2 OP54 24 -1.001 15.9994 ; qtot -5 + 66 CH1_ 1 PIP2 C6 25 0.232 13.019 ; qtot -4.768 + 67 OA_ 1 PIP2 O6 25 -0.642 15.9994 ; qtot -5.41 + 68 H_ 1 PIP2 HO6 25 0.41 1.008 ; qtot -5 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1430 8.1800e+06 + 1 48 2 0.1520 5.4300e+06 + 1 66 2 0.1520 5.4300e+06 + 2 3 2 0.1610 4.8400e+06 + 3 4 2 0.1480 8.6000e+06 + 3 5 2 0.1480 8.6000e+06 + 3 6 2 0.1610 4.8400e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1430 8.1800e+06 + 8 29 2 0.1530 7.1500e+06 + 9 10 2 0.1330 1.1800e+07 + 10 11 2 0.1230 1.6600e+07 + 10 12 2 0.1480 7.6400e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 29 30 2 0.1430 8.1800e+06 + 30 31 2 0.1330 1.1800e+07 + 31 32 2 0.1230 1.6600e+07 + 31 33 2 0.1480 7.6400e+06 + 33 34 2 0.1530 7.1500e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 48 49 2 0.1435 6.1000e+06 + 48 51 2 0.1520 5.4300e+06 + 49 50 2 0.1000 1.5700e+07 + 51 52 2 0.1435 6.1000e+06 + 51 54 2 0.1520 5.4300e+06 + 52 53 2 0.1000 1.5700e+07 + 54 55 2 0.1430 8.1800e+06 + 54 60 2 0.1520 5.4300e+06 + 55 56 2 0.1610 4.8400e+06 + 56 57 2 0.1480 8.6000e+06 + 56 58 2 0.1480 8.6000e+06 + 56 59 2 0.1480 8.6000e+06 + 60 61 2 0.1430 8.1800e+06 + 60 66 2 0.1520 5.4300e+06 + 61 62 2 0.1610 4.8400e+06 + 62 63 2 0.1480 8.6000e+06 + 62 64 2 0.1480 8.6000e+06 + 62 65 2 0.1480 8.6000e+06 + 66 67 2 0.1435 6.1000e+06 + 67 68 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 1 5 1 + 1 6 1 + 1 50 1 + 1 52 1 + 1 54 1 + 1 61 1 + 1 68 1 + 2 7 1 + 2 49 1 + 2 51 1 + 2 60 1 + 2 67 1 + 3 8 1 + 3 48 1 + 3 66 1 + 4 7 1 + 5 7 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 30 1 + 8 11 1 + 8 12 1 + 8 31 1 + 9 13 1 + 9 30 1 + 10 14 1 + 10 29 1 + 11 13 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 29 32 1 + 29 33 1 + 30 34 1 + 31 35 1 + 32 34 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 48 53 1 + 48 55 1 + 48 60 1 + 48 67 1 + 49 52 1 + 49 54 1 + 49 66 1 + 50 51 1 + 51 56 1 + 51 61 1 + 51 66 1 + 52 55 1 + 52 60 1 + 53 54 1 + 54 57 1 + 54 58 1 + 54 59 1 + 54 62 1 + 54 67 1 + 55 61 1 + 55 66 1 + 56 60 1 + 60 63 1 + 60 64 1 + 60 65 1 + 60 68 1 + 61 67 1 + 62 66 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 48 2 109.50 320.00 + 2 1 66 2 109.50 320.00 + 48 1 66 2 109.50 285.00 + 1 2 3 2 120.00 530.00 + 2 3 4 2 109.60 450.00 + 2 3 5 2 109.60 450.00 + 2 3 6 2 103.00 420.00 + 4 3 5 2 120.00 780.00 + 4 3 6 2 109.60 450.00 + 5 3 6 2 109.60 450.00 + 3 6 7 2 120.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 109.50 520.00 + 7 8 29 2 109.50 520.00 + 9 8 29 2 109.50 520.00 + 8 9 10 2 117.00 635.00 + 9 10 11 2 122.00 700.00 + 9 10 12 2 113.00 545.00 + 11 10 12 2 125.00 750.00 + 10 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 8 29 30 2 111.00 530.00 + 29 30 31 2 117.00 635.00 + 30 31 32 2 122.00 700.00 + 30 31 33 2 113.00 545.00 + 32 31 33 2 125.00 750.00 + 31 33 34 2 111.00 530.00 + 33 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 1 48 49 2 109.50 320.00 + 1 48 51 2 109.50 285.00 + 49 48 51 2 109.50 320.00 + 48 49 50 2 109.50 450.00 + 48 51 52 2 109.50 320.00 + 48 51 54 2 109.50 285.00 + 52 51 54 2 109.50 320.00 + 51 52 53 2 109.50 450.00 + 51 54 55 2 109.50 320.00 + 51 54 60 2 109.50 285.00 + 55 54 60 2 109.50 320.00 + 54 55 56 2 120.00 530.00 + 55 56 57 2 109.60 932.53 + 55 56 58 2 109.60 932.53 + 55 56 59 2 109.60 932.53 + 57 56 58 2 120.00 1338.88 + 57 56 59 2 120.00 1338.88 + 58 56 59 2 120.00 1338.88 + 54 60 61 2 109.50 320.00 + 54 60 66 2 109.50 285.00 + 61 60 66 2 109.50 320.00 + 60 61 62 2 120.00 530.00 + 61 62 63 2 109.60 932.53 + 61 62 64 2 109.60 932.53 + 61 62 65 2 109.60 932.53 + 63 62 64 2 120.00 1338.88 + 63 62 65 2 120.00 1338.88 + 64 62 65 2 120.00 1338.88 + 1 66 60 2 109.50 285.00 + 1 66 67 2 109.50 320.00 + 60 66 67 2 109.50 320.00 + 66 67 68 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 66 1 2 3 1 0.000 3.90 3 + 2 1 48 49 1 0.000 2.09 2 + 2 1 48 51 1 0.000 0.418 2 + 66 1 48 49 1 0.000 0.418 2 + 66 1 48 51 1 0.000 5.92 3 + 2 1 66 60 1 0.000 0.418 2 + 48 1 66 60 1 0.000 5.92 3 + 48 1 66 67 1 0.000 0.418 2 + 1 2 3 6 1 0.000 5.09 2 + 1 2 3 6 1 0.000 3.19 3 + 2 3 6 7 1 0.000 5.09 2 + 2 3 6 7 1 0.000 3.19 3 + 3 6 7 8 1 0.000 3.77 3 + 6 7 8 29 1 0.000 5.92 3 + 7 8 9 10 1 0.000 3.77 3 + 7 8 29 30 1 0.000 5.92 3 + 8 9 10 12 1 180.000 24.0 2 + 9 10 12 13 1 0.000 1.0 6 + 10 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 5.92 3 + 14 15 16 17 1 0.000 5.92 3 + 15 16 17 18 1 0.000 5.92 3 + 16 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 8 29 30 31 1 0.000 3.77 3 + 29 30 31 33 1 180.000 24.0 2 + 30 31 33 34 1 0.000 1.0 6 + 31 33 34 35 1 0.000 5.92 3 + 33 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 1 48 49 50 1 0.000 3.90 3 + 1 48 51 52 1 0.000 0.418 2 + 1 48 51 54 1 0.000 5.92 3 + 49 48 51 52 1 0.000 2.09 2 + 49 48 51 54 1 0.000 0.418 2 + 48 51 52 53 1 0.000 3.90 3 + 48 51 54 55 1 0.000 0.418 2 + 48 51 54 60 1 0.000 5.92 3 + 52 51 54 60 1 0.000 0.418 2 + 51 54 55 56 1 0.000 3.90 3 + 51 54 60 61 1 0.000 0.418 2 + 51 54 60 66 1 0.000 5.92 3 + 55 54 60 61 1 0.000 2.09 2 + 55 54 60 66 1 0.000 0.418 2 + 54 55 56 57 1 0.000 1.05 3 + 54 60 61 62 1 0.000 3.90 3 + 54 60 66 1 1 0.000 5.92 3 + 54 60 66 67 1 0.000 0.418 2 + 61 60 66 1 1 0.000 0.418 2 + 61 60 66 67 1 0.000 2.09 2 + 60 61 62 63 1 0.000 1.05 3 + 60 66 67 68 1 0.000 3.90 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 1 66 2 48 2 35.26439 334.84617 + 1 60 67 66 2 35.26439 334.84617 + 7 29 9 8 2 35.26439 334.84617 + 10 9 12 11 2 0.0 167.42309 + 31 30 33 32 2 0.0 167.42309 + 48 1 49 51 2 35.26439 334.84617 + 51 48 52 54 2 35.26439 334.84617 + 54 55 51 60 2 35.26439 334.84617 + 60 54 61 66 2 35.26439 334.84617 + +[ moleculetype ] +; Name nrexcl +SDS 3 +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH2 1 SDS CAC 1 0.071 14.0270 + 2 CH3 1 SDS CAB 1 -0.071 15.0350 ; 0.000 + 3 CH2 1 SDS CAD 2 0.000 14.0270 ; 0.000 + 4 CH2 1 SDS CAE 3 0.000 14.0270 ; 0.000 + 5 CH2 1 SDS CAF 4 0.000 14.0270 ; 0.000 + 6 CH2 1 SDS CAG 5 0.000 14.0270 ; 0.000 + 7 CH2 1 SDS CAH 6 0.000 14.0270 ; 0.000 + 8 CH2 1 SDS CAI 7 0.000 14.0270 ; 0.000 + 9 CH2 1 SDS CAJ 8 0.000 14.0270 ; 0.000 + 10 CH2 1 SDS CAK 9 0.000 14.0270 ; 0.000 + 11 CH2 1 SDS CAL 10 0.000 14.0270 ; 0.000 + 12 CH2 1 SDS CAM 11 0.262 14.0270 + 13 OA 1 SDS OAN 11 -0.445 15.9994 + 14 SDmso 1 SDS SAO 11 0.950 32.0600 + 15 OM 1 SDS OAP 11 -0.589 15.9994 + 16 OM 1 SDS OAA 11 -0.589 15.9994 + 17 OM 1 SDS OAQ 11 -0.589 15.9994 ; -1.000 +; total charge of the molecule: -1.000 +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 0.1530 7.1500e+06 + 1 3 2 0.1530 7.1500e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1520 5.4300e+06 + 12 13 2 0.1435 6.1000e+06 + 13 14 2 0.1640 3.3800e+06 + 14 15 2 0.1500 8.3700e+06 + 14 16 2 0.1500 8.3700e+06 + 14 17 2 0.1500 8.3700e+06 +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 5 1 + 2 4 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 7 10 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 12 16 1 + 12 17 1 +[ angles ] +; ai aj ak funct angle fc + 2 1 3 2 111.00 530.00 + 1 3 4 2 120.00 560.00 + 3 4 5 2 120.00 560.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 109.50 320.00 + 12 13 14 2 115.00 50.00 + 13 14 15 2 105.00 1320.00 + 13 14 16 2 105.00 1320.00 + 13 14 17 2 105.00 1320.00 + 15 14 16 2 113.00 2120.00 + 15 14 17 2 113.00 2120.00 + 16 14 17 2 113.00 2120.00 +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 2 1 3 4 1 0.00 3.77 3 + 1 3 4 5 1 0.00 3.77 3 + 3 4 5 6 1 0.00 3.77 3 + 4 5 6 7 1 0.00 3.77 3 + 5 6 7 8 1 0.00 3.77 3 + 6 7 8 9 1 0.00 3.77 3 + 7 8 9 10 1 0.00 3.77 3 + 8 9 10 11 1 0.00 3.77 3 + 9 10 11 12 1 0.00 3.77 3 + 10 11 12 13 1 0.00 3.77 3 + 11 12 13 14 1 0.00 1.26 3 + 12 13 14 15 1 0.00 1.05 3 + +; +; D-DSPG (distearoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPG rtp DSPG q -1.0 + 1 H 1 DSPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 DSPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 DSPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 DSPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 DSPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 DSPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 DSPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 DSPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 DSPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 DSPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 DSPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 DSPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 DSPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 DSPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 DSPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 DSPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 DSPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 DSPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 DSPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 DSPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 DSPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 DSPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 DSPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 DSPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 DSPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 DSPG C25 9 0 14.027 ; qtot -1 + 27 CH2 1 DSPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 DSPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 DSPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 DSPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 DSPG C30 11 0 14.027 ; qtot -1 + 32 CH2 1 DSPG C31 12 0 14.027 ; qtot -1 + 33 CH2 1 DSPG CA1 12 0 14.027 ; qtot -1 + 34 CH3 1 DSPG CA2 13 0 15.035 ; qtot -1 + 35 CH2 1 DSPG C32 14 0.5 14.027 ; qtot -0.5 + 36 OE 1 DSPG O33 14 -0.7 15.9994 ; qtot -1.2 + 37 CH0 1 DSPG C34 14 0.8 12.011 ; qtot -0.4 + 38 O 1 DSPG O35 14 -0.6 15.9994 ; qtot -1 + 39 CH2 1 DSPG C36 15 0 14.027 ; qtot -1 + 40 CH2 1 DSPG C37 15 0 14.027 ; qtot -1 + 41 CH2 1 DSPG C38 16 0 14.027 ; qtot -1 + 42 CH2 1 DSPG C39 16 0 14.027 ; qtot -1 + 43 CH2 1 DSPG C40 17 0 14.027 ; qtot -1 + 44 CH2 1 DSPG C41 17 0 14.027 ; qtot -1 + 45 CH2 1 DSPG C42 18 0 14.027 ; qtot -1 + 46 CH2 1 DSPG C43 18 0 14.027 ; qtot -1 + 47 CH2 1 DSPG C44 19 0 14.027 ; qtot -1 + 48 CH2 1 DSPG C45 19 0 14.027 ; qtot -1 + 49 CH2 1 DSPG C46 20 0 14.027 ; qtot -1 + 50 CH2 1 DSPG C47 20 0 14.027 ; qtot -1 + 51 CH2 1 DSPG C48 21 0 14.027 ; qtot -1 + 52 CH2 1 DSPG C49 21 0 14.027 ; qtot -1 + 53 CH2 1 DSPG C50 22 0 14.027 ; qtot -1 + 54 CH2 1 DSPG C51 22 0 14.027 ; qtot -1 + 55 CH3 1 DSPG C52 23 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 35 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 33 34 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1330 1.1800e+07 + 37 38 2 0.1230 1.6600e+07 + 37 39 2 0.1480 7.6400e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + 54 55 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 36 1 + 14 17 1 + 14 18 1 + 14 37 1 + 15 19 1 + 15 36 1 + 16 20 1 + 16 35 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 31 34 1 + 35 38 1 + 35 39 1 + 36 40 1 + 37 41 1 + 38 40 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + 52 55 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 32 33 34 2 111.00 530.00 + 14 35 36 2 111.00 530.00 + 35 36 37 2 117.00 635.00 + 36 37 38 2 122.00 700.00 + 36 37 39 2 113.00 545.00 + 38 37 39 2 125.00 750.00 + 37 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + 53 54 55 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 31 32 33 34 1 0.000 5.92 3 + 14 35 36 37 1 0.000 3.77 3 + 35 36 37 39 1 180.000 24.0 2 + 36 37 39 40 1 0.000 1.0 6 + 37 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + 52 53 54 55 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DSPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 37 36 39 38 2 0.0 167.42309 + +; +; DSPC (distearoyl phosphatidylethanolamine) based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPC and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPC rtp DSPC q 0.0 + 1 CH3 1 DSPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3 1 DSPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3 1 DSPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL 1 DSPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DSPC C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DSPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DSPC O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DSPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DSPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DSPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DSPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DSPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DSPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DSPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DSPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DSPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DSPC C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DSPC C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DSPC C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DSPC C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DSPC C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DSPC C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DSPC C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DSPC C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DSPC C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DSPC C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DSPC C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DSPC C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DSPC C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DSPC C30 10 0 14.027 ; qtot 0 + 31 CH2 1 DSPC C31 11 0 14.027 ; qtot 0 + 32 CH2 1 DSPC CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 DSPC CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 DSPC C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 DSPC O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 DSPC C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 DSPC O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 DSPC C36 14 0 14.027 ; qtot 0 + 39 CH2 1 DSPC C37 14 0 14.027 ; qtot 0 + 40 CH2 1 DSPC C38 15 0 14.027 ; qtot 0 + 41 CH2 1 DSPC C39 15 0 14.027 ; qtot 0 + 42 CH2 1 DSPC C40 16 0 14.027 ; qtot 0 + 43 CH2 1 DSPC C41 16 0 14.027 ; qtot 0 + 44 CH2 1 DSPC C42 17 0 14.027 ; qtot 0 + 45 CH2 1 DSPC C43 17 0 14.027 ; qtot 0 + 46 CH2 1 DSPC C44 18 0 14.027 ; qtot 0 + 47 CH2 1 DSPC C45 18 0 14.027 ; qtot 0 + 48 CH2 1 DSPC C46 19 0 14.027 ; qtot 0 + 49 CH2 1 DSPC C47 19 0 14.027 ; qtot 0 + 50 CH2 1 DSPC C48 20 0 14.027 ; qtot 0 + 51 CH2 1 DSPC C49 20 0 14.027 ; qtot 0 + 52 CH2 1 DSPC C50 21 0 14.027 ; qtot 0 + 53 CH2 1 DSPC C51 21 0 14.027 ; qtot 0 + 54 CH3 1 DSPC C52 22 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 36 35 38 37 2 0.0 167.42309 + +; +; DSPE (1-palmitoyl 2-cis-oleate phosphatidylcholine based upon the Kukol lipids. Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DSPE and made proper GROMOS charge groups. +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DSPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DSPE rtp DSPE q 0.0 + 1 H 1 DSPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 DSPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 DSPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 DSPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DSPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DSPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DSPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DSPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DSPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DSPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DSPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DSPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DSPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DSPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DSPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DSPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DSPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DSPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DSPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DSPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DSPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DSPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DSPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DSPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DSPE C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DSPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DSPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DSPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DSPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DSPE C30 10 0 14.027 ; qtot 0 + 31 CH2 1 DSPE C31 11 0 14.027 ; qtot 0 + 32 CH2 1 DSPE CA1 11 0 14.027 ; qtot 0 + 33 CH3 1 DSPE CA2 12 0 15.035 ; qtot 0 + 34 CH2 1 DSPE C32 13 0.5 14.027 ; qtot 0.5 + 35 OE 1 DSPE O33 13 -0.7 15.9994 ; qtot -0.2 + 36 CH0 1 DSPE C34 13 0.8 12.011 ; qtot 0.6 + 37 O 1 DSPE O35 13 -0.6 15.9994 ; qtot 0 + 38 CH2 1 DSPE C36 14 0 14.027 ; qtot 0 + 39 CH2 1 DSPE C37 14 0 14.027 ; qtot 0 + 40 CH2 1 DSPE C38 15 0 14.027 ; qtot 0 + 41 CH2 1 DSPE C39 15 0 14.027 ; qtot 0 + 42 CH2 1 DSPE C40 16 0 14.027 ; qtot 0 + 43 CH2 1 DSPE C41 16 0 14.027 ; qtot 0 + 44 CH2 1 DSPE C42 17 0 14.027 ; qtot 0 + 45 CH2 1 DSPE C43 17 0 14.027 ; qtot 0 + 46 CH2 1 DSPE C44 18 0 14.027 ; qtot 0 + 47 CH2 1 DSPE C45 18 0 14.027 ; qtot 0 + 48 CH2 1 DSPE C46 19 0 14.027 ; qtot 0 + 49 CH2 1 DSPE C47 19 0 14.027 ; qtot 0 + 50 CH2 1 DSPE C48 20 0 14.027 ; qtot 0 + 51 CH2 1 DSPE C49 20 0 14.027 ; qtot 0 + 52 CH2 1 DSPE C50 21 0 14.027 ; qtot 0 + 53 CH2 1 DSPE C51 21 0 14.027 ; qtot 0 + 54 CH3 1 DSPE C52 22 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 34 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 32 33 2 0.1530 7.1500e+06 + 34 35 2 0.1430 8.1800e+06 + 35 36 2 0.1330 1.1800e+07 + 36 37 2 0.1230 1.6600e+07 + 36 38 2 0.1480 7.6400e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 51 52 2 0.1530 7.1500e+06 + 52 53 2 0.1530 7.1500e+06 + 53 54 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + 50 53 1 + 51 54 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 34 2 109.50 520.00 + 14 13 34 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 31 32 33 2 111.00 530.00 + 13 34 35 2 111.00 530.00 + 34 35 36 2 117.00 635.00 + 35 36 37 2 122.00 700.00 + 35 36 38 2 113.00 545.00 + 37 36 38 2 125.00 750.00 + 36 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + 50 51 52 2 111.00 530.00 + 51 52 53 2 111.00 530.00 + 52 53 54 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 34 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 34 35 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 30 31 32 33 1 0.000 5.92 3 + 13 34 35 36 1 0.000 3.77 3 + 34 35 36 38 1 180.000 24.0 2 + 35 36 38 39 1 0.000 1.0 6 + 36 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + 49 50 51 52 1 0.000 5.92 3 + 50 51 52 53 1 0.000 5.92 3 + 51 52 53 54 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 12 34 14 13 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 36 35 38 37 2 0.0 167.42309 + +; +; D-DPPG (dipalmitoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DPPE and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DPPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DPPG rtp DPPG q -1.0 + 1 H 1 DPPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 DPPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 DPPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 DPPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 DPPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 DPPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 DPPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 DPPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 DPPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 DPPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 DPPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 DPPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 DPPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 DPPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 DPPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 DPPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 DPPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 DPPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 DPPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 DPPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 DPPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 DPPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 DPPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 DPPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 DPPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 DPPG C25 9 0 14.027 ; qtot -1 + 27 CH2 1 DPPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 DPPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 DPPG C28 10 0 14.027 ; qtot -1 + 30 CH2 1 DPPG C29 11 0 14.027 ; qtot -1 + 31 CH2 1 DPPG C30 11 0 14.027 ; qtot -1 + 32 CH3 1 DPPG C31 12 0 15.035 ; qtot -1 + 33 CH2 1 DPPG C32 13 0.5 14.027 ; qtot -0.5 + 34 OE 1 DPPG O33 13 -0.7 15.9994 ; qtot -1.2 + 35 CH0 1 DPPG C34 13 0.8 12.011 ; qtot -0.4 + 36 O 1 DPPG O35 13 -0.6 15.9994 ; qtot -1 + 37 CH2 1 DPPG C36 14 0 14.027 ; qtot -1 + 38 CH2 1 DPPG C37 14 0 14.027 ; qtot -1 + 39 CH2 1 DPPG C38 15 0 14.027 ; qtot -1 + 40 CH2 1 DPPG C39 15 0 14.027 ; qtot -1 + 41 CH2 1 DPPG C40 16 0 14.027 ; qtot -1 + 42 CH2 1 DPPG C41 16 0 14.027 ; qtot -1 + 43 CH2 1 DPPG C42 17 0 14.027 ; qtot -1 + 44 CH2 1 DPPG C43 17 0 14.027 ; qtot -1 + 45 CH2 1 DPPG C44 18 0 14.027 ; qtot -1 + 46 CH2 1 DPPG C45 18 0 14.027 ; qtot -1 + 47 CH2 1 DPPG C46 19 0 14.027 ; qtot -1 + 48 CH2 1 DPPG C47 19 0 14.027 ; qtot -1 + 49 CH2 1 DPPG C48 20 0 14.027 ; qtot -1 + 50 CH2 1 DPPG C49 20 0 14.027 ; qtot -1 + 51 CH3 1 DPPG C50 21 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 33 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1530 7.1500e+06 + 33 34 2 0.1430 8.1800e+06 + 34 35 2 0.1330 1.1800e+07 + 35 36 2 0.1230 1.6600e+07 + 35 37 2 0.1480 7.6400e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 34 1 + 14 17 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 20 1 + 16 33 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 33 36 1 + 33 37 1 + 34 38 1 + 35 39 1 + 36 38 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 33 2 109.50 520.00 + 15 14 33 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 30 31 32 2 111.00 530.00 + 14 33 34 2 111.00 530.00 + 33 34 35 2 117.00 635.00 + 34 35 36 2 122.00 700.00 + 34 35 37 2 113.00 545.00 + 36 35 37 2 125.00 750.00 + 35 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + 49 50 51 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 29 30 31 32 1 0.000 5.92 3 + 14 33 34 35 1 0.000 3.77 3 + 33 34 35 37 1 180.000 24.0 2 + 34 35 37 38 1 0.000 1.0 6 + 35 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + 48 49 50 51 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DPPG + 13 33 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 35 34 37 36 2 0.0 167.42309 + + + +; Original DPPC toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DPPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3 1 DPPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3 1 DPPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL 1 DPPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DPPC C5 1 0.3 14.027 ; qtot 1.0 + 6 CH2 1 DPPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DPPC O7 2 -0.8 15.9994 ; qtot 0.60 + 8 P 1 DPPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DPPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DPPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DPPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DPPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DPPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DPPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DPPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DPPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DPPC C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DPPC C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DPPC C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DPPC C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DPPC C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DPPC C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DPPC C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DPPC C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DPPC C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DPPC C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DPPC C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DPPC C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DPPC C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DPPC C30 10 0 14.027 ; qtot 0 + 31 CH3 1 DPPC C31 11 0 15.035 ; qtot 0 + 32 CH2 1 DPPC C32 12 0.5 14.027 ; qtot 0.5 + 33 OE 1 DPPC O33 12 -0.7 15.9994 ; qtot -0.2 + 34 CH0 1 DPPC C34 12 0.8 12.011 ; qtot 0.6 + 35 O 1 DPPC O35 12 -0.6 15.9994 ; qtot 0 + 36 CH2 1 DPPC C36 13 0 14.027 ; qtot 0 + 37 CH2 1 DPPC C37 13 0 14.027 ; qtot 0 + 38 CH2 1 DPPC C38 14 0 14.027 ; qtot 0 + 39 CH2 1 DPPC C39 14 0 14.027 ; qtot 0 + 40 CH2 1 DPPC C40 15 0 14.027 ; qtot 0 + 41 CH2 1 DPPC C41 15 0 14.027 ; qtot 0 + 42 CH2 1 DPPC C42 16 0 14.027 ; qtot 0 + 43 CH2 1 DPPC C43 16 0 14.027 ; qtot 0 + 44 CH2 1 DPPC C44 17 0 14.027 ; qtot 0 + 45 CH2 1 DPPC C45 17 0 14.027 ; qtot 0 + 46 CH2 1 DPPC C46 18 0 14.027 ; qtot 0 + 47 CH2 1 DPPC C47 18 0 14.027 ; qtot 0 + 48 CH2 1 DPPC C48 19 0 14.027 ; qtot 0 + 49 CH2 1 DPPC C49 19 0 14.027 ; qtot 0 + 50 CH3 1 DPPC C50 20 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 32 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 32 33 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 13 32 33 34 1 0.000 3.77 3 + 32 33 34 36 1 180.000 24.0 2 + 33 34 36 37 1 0.000 1.0 6 + 34 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 32 12 14 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 34 33 36 35 2 0.0 167.42309 + + +; Original DPPE toplogy from ffG53a6.rtp +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) + +[ moleculetype ] +; Name nrexcl +DPPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DPPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 DPPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 DPPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 DPPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DPPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DPPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DPPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DPPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DPPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DPPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DPPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DPPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DPPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DPPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DPPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DPPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DPPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DPPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DPPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DPPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DPPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DPPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DPPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DPPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DPPE C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DPPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DPPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DPPE C28 9 0 14.027 ; qtot 0 + 29 CH2 1 DPPE C29 10 0 14.027 ; qtot 0 + 30 CH2 1 DPPE C30 10 0 14.027 ; qtot 0 + 31 CH3 1 DPPE C31 11 0 15.035 ; qtot 0 + 32 CH2 1 DPPE C32 12 0.5 14.027 ; qtot 0.5 + 33 OE 1 DPPE O33 12 -0.7 15.9994 ; qtot -0.2 + 34 CH0 1 DPPE C34 12 0.8 12.011 ; qtot 0.6 + 35 O 1 DPPE O35 12 -0.6 15.9994 ; qtot 0 + 36 CH2 1 DPPE C36 13 0 14.027 ; qtot 0 + 37 CH2 1 DPPE C37 13 0 14.027 ; qtot 0 + 38 CH2 1 DPPE C38 14 0 14.027 ; qtot 0 + 39 CH2 1 DPPE C39 14 0 14.027 ; qtot 0 + 40 CH2 1 DPPE C40 15 0 14.027 ; qtot 0 + 41 CH2 1 DPPE C41 15 0 14.027 ; qtot 0 + 42 CH2 1 DPPE C42 16 0 14.027 ; qtot 0 + 43 CH2 1 DPPE C43 16 0 14.027 ; qtot 0 + 44 CH2 1 DPPE C44 17 0 14.027 ; qtot 0 + 45 CH2 1 DPPE C45 17 0 14.027 ; qtot 0 + 46 CH2 1 DPPE C46 18 0 14.027 ; qtot 0 + 47 CH2 1 DPPE C47 18 0 14.027 ; qtot 0 + 48 CH2 1 DPPE C48 19 0 14.027 ; qtot 0 + 49 CH2 1 DPPE C49 19 0 14.027 ; qtot 0 + 50 CH3 1 DPPE C50 20 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 32 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1430 8.1800e+06 + 33 34 2 0.1330 1.1800e+07 + 34 35 2 0.1230 1.6600e+07 + 34 36 2 0.1480 7.6400e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + 47 48 2 0.1530 7.1500e+06 + 48 49 2 0.1530 7.1500e+06 + 49 50 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 +; 1 6 1 +; 2 6 1 +; 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 32 2 109.50 520.00 + 14 13 32 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 29 30 31 2 111.00 530.00 + 13 32 33 2 111.00 530.00 + 32 33 34 2 117.00 635.00 + 33 34 35 2 122.00 700.00 + 33 34 36 2 113.00 545.00 + 35 34 36 2 125.00 750.00 + 34 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + 46 47 48 2 111.00 530.00 + 47 48 49 2 111.00 530.00 + 48 49 50 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 32 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 32 33 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 28 29 30 31 1 0.000 5.92 3 + 13 32 33 34 1 0.000 3.77 3 + 32 33 34 36 1 180.000 24.0 2 + 33 34 36 37 1 0.000 1.0 6 + 34 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + 45 46 47 48 1 0.000 5.92 3 + 46 47 48 49 1 0.000 5.92 3 + 47 48 49 50 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 32 12 14 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 34 33 36 35 2 0.0 167.42309 + +; +; D-DMPG (dimyristoyl phosphatidylglycerol) based upon the Kukol lipids (this is the most common isomer in E. coli). Thomas Piggot, October 2010. +; +; Have corrected the dihedrals and pairs from Kukol DMPG and made proper GROMOS charge groups. +; +; Have also corrected the many issues with the Kukol PG headgroup (in the bonds, angles and dihedrals). +; +; Back to original GROMOS DB parameters +; +[ moleculetype ] +; Name nrexcl +DMPG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 DMPG rtp DMPG q -1.0 + 1 H 1 DMPG H0 1 0.417 1.008 ; qtot 0.417 + 2 OA 1 DMPG O1 1 -0.574 15.9994 ; qtot -0.157 + 3 CH2 1 DMPG C2 1 0.157 14.027 ; qtot 0 + 4 CH1 1 DMPG C3 2 0.157 13.019 ; qtot 0.157 + 5 OA 1 DMPG O4 2 -0.574 15.9994 ; qtot -0.417 + 6 H 1 DMPG H5 2 0.417 1.008 ; qtot 0 + 7 CH2 1 DMPG C6 3 0.4 14.027 ; qtot 0.4 + 8 OA 1 DMPG O7 3 -0.8 15.9994 ; qtot -0.4 + 9 P 1 DMPG P8 3 1.7 30.9738 ; qtot 1.3 + 10 OM 1 DMPG O9 3 -0.8 15.9994 ; qtot 0.5 + 11 OM 1 DMPG O10 3 -0.8 15.9994 ; qtot -0.3 + 12 OA 1 DMPG O11 3 -0.7 15.9994 ; qtot -1 + 13 CH2 1 DMPG C12 4 0.4 14.027 ; qtot -0.6 + 14 CH1 1 DMPG C13 4 0.3 13.019 ; qtot -0.3 + 15 OE 1 DMPG O14 4 -0.7 15.9994 ; qtot -1 + 16 CH0 1 DMPG C15 4 0.7 12.011 ; qtot -0.3 + 17 O 1 DMPG O16 4 -0.7 15.9994 ; qtot -1 + 18 CH2 1 DMPG C17 5 0 14.027 ; qtot -1 + 19 CH2 1 DMPG C18 5 0 14.027 ; qtot -1 + 20 CH2 1 DMPG C19 6 0 14.027 ; qtot -1 + 21 CH2 1 DMPG C20 6 0 14.027 ; qtot -1 + 22 CH2 1 DMPG C21 7 0 14.027 ; qtot -1 + 23 CH2 1 DMPG C22 7 0 14.027 ; qtot -1 + 24 CH2 1 DMPG C23 8 0 14.027 ; qtot -1 + 25 CH2 1 DMPG C24 8 0 14.027 ; qtot -1 + 26 CH2 1 DMPG C25 9 0 14.027 ; qtot -1 + 27 CH2 1 DMPG C26 9 0 14.027 ; qtot -1 + 28 CH2 1 DMPG C27 10 0 14.027 ; qtot -1 + 29 CH2 1 DMPG C28 10 0 14.027 ; qtot -1 + 30 CH3 1 DMPG C29 11 0 15.035 ; qtot -1 + 31 CH2 1 DMPG C30 12 0.5 14.027 ; qtot -0.5 + 32 OE 1 DMPG O31 12 -0.7 15.9994 ; qtot -1.2 + 33 CH0 1 DMPG C32 12 0.8 12.011 ; qtot -0.4 + 34 O 1 DMPG O33 12 -0.6 15.9994 ; qtot -1 + 35 CH2 1 DMPG C34 13 0 14.027 ; qtot -1 + 36 CH2 1 DMPG C35 13 0 14.027 ; qtot -1 + 37 CH2 1 DMPG C36 14 0 14.027 ; qtot -1 + 38 CH2 1 DMPG C37 14 0 14.027 ; qtot -1 + 39 CH2 1 DMPG C38 15 0 14.027 ; qtot -1 + 40 CH2 1 DMPG C39 15 0 14.027 ; qtot -1 + 41 CH2 1 DMPG C40 16 0 14.027 ; qtot -1 + 42 CH2 1 DMPG C41 16 0 14.027 ; qtot -1 + 43 CH2 1 DMPG C42 17 0 14.027 ; qtot -1 + 44 CH2 1 DMPG C43 17 0 14.027 ; qtot -1 + 45 CH2 1 DMPG C44 18 0 14.027 ; qtot -1 + 46 CH2 1 DMPG C45 18 0 14.027 ; qtot -1 + 47 CH3 1 DMPG C46 19 0 15.035 ; qtot -1 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 5 2 0.1430 8.1800e+06 + 4 7 2 0.1530 7.1500e+06 + 5 6 2 0.1000 1.5700e+07 + 7 8 2 0.1430 8.1800e+06 + 8 9 2 0.1610 4.8400e+06 + 9 10 2 0.1480 8.6000e+06 + 9 11 2 0.1480 8.6000e+06 + 9 12 2 0.1610 4.8400e+06 + 12 13 2 0.1430 8.1800e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1430 8.1800e+06 + 14 31 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 + 16 17 2 0.1230 1.6600e+07 + 16 18 2 0.1480 7.6400e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 29 30 2 0.1530 7.1500e+06 + 31 32 2 0.1430 8.1800e+06 + 32 33 2 0.1330 1.1800e+07 + 33 34 2 0.1230 1.6600e+07 + 33 35 2 0.1480 7.6400e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + 46 47 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 32 1 + 14 17 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 20 1 + 16 31 1 + 17 19 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 31 34 1 + 31 35 1 + 32 36 1 + 33 37 1 + 34 36 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 + 2 3 4 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 3 4 7 2 109.50 520.00 + 5 4 7 2 109.50 520.00 + 4 5 6 2 109.50 450.00 + 4 7 8 2 109.50 520.00 + 7 8 9 2 120.00 530.00 + 8 9 10 2 109.60 450.00 + 8 9 11 2 109.60 450.00 + 8 9 12 2 103.00 420.00 + 10 9 11 2 120.00 780.00 + 10 9 12 2 109.60 450.00 + 11 9 12 2 109.60 450.00 + 9 12 13 2 120.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 109.50 520.00 + 13 14 35 2 109.50 520.00 + 15 14 35 2 109.50 520.00 + 14 15 16 2 117.00 635.00 + 15 16 17 2 122.00 700.00 + 15 16 18 2 113.00 545.00 + 17 16 18 2 125.00 750.00 + 16 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 28 29 30 2 111.00 530.00 + 14 31 32 2 111.00 530.00 + 31 32 33 2 117.00 635.00 + 32 33 34 2 122.00 700.00 + 32 33 35 2 113.00 545.00 + 34 33 35 2 125.00 750.00 + 33 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + 45 46 47 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 7 1 0.000 5.92 3 + 3 4 5 6 1 0.000 1.26 3 + 3 4 7 8 1 0.000 5.92 3 + 4 7 8 9 1 0.000 3.77 3 + 7 8 9 12 1 0.000 5.09 2 + 7 8 9 12 1 0.000 3.19 3 + 8 9 12 13 1 0.000 5.09 2 + 8 9 12 13 1 0.000 3.19 3 + 9 12 13 14 1 0.000 3.77 3 + 12 13 14 35 1 0.000 5.92 3 + 13 14 15 16 1 0.000 3.77 3 + 13 14 35 36 1 0.000 5.92 3 + 14 15 16 18 1 180.000 24.0 2 + 15 16 18 19 1 0.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 30 1 0.000 5.92 3 + 14 31 32 33 1 0.000 3.77 3 + 31 32 33 35 1 180.000 24.0 2 + 32 33 35 36 1 0.000 1.0 6 + 33 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + 44 45 46 47 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 7 5 4 2 35.26439 334.84617 ; change this improper if want L-DMPG + 13 35 15 14 2 35.26439 334.84617 + 16 15 18 17 2 0.0 167.42309 + 33 32 35 34 2 0.0 167.42309 + + + +; DMPC +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPC 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 CH3 1 DMPC C1 1 0.4 15.035 ; qtot 0.4 + 2 CH3 1 DMPC C2 1 0.4 15.035 ; qtot 0.8 + 3 CH3 1 DMPC C3 1 0.4 15.035 ; qtot 1.2 + 4 NL 1 DMPC N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DMPC C5 1 0.3 14.027 ; qtot 1.0 + 6 CH2 1 DMPC C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DMPC O7 2 -0.8 15.9994 ; qtot 0.60 + 8 P 1 DMPC P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DMPC O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DMPC O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DMPC O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DMPC C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DMPC C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DMPC O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DMPC C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DMPC O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DMPC C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DMPC C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DMPC C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DMPC C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DMPC C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DMPC C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DMPC C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DMPC C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DMPC C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DMPC C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DMPC C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DMPC C28 9 0 14.027 ; qtot 0 + 29 CH3 1 DMPC C29 12 0 15.035 ; qtot 0 + 30 CH2 1 DMPC C30 13 0.5 14.027 ; qtot 0.5 + 31 OE 1 DMPC O31 13 -0.7 15.9994 ; qtot -0.2 + 32 CH0 1 DMPC C32 13 0.8 12.011 ; qtot 0.6 + 33 O 1 DMPC O33 13 -0.6 15.9994 ; qtot 0 + 34 CH2 1 DMPC C34 14 0 14.027 ; qtot 0 + 35 CH2 1 DMPC C35 14 0 14.027 ; qtot 0 + 36 CH2 1 DMPC C36 15 0 14.027 ; qtot 0 + 37 CH2 1 DMPC C37 15 0 14.027 ; qtot 0 + 38 CH2 1 DMPC C38 16 0 14.027 ; qtot 0 + 39 CH2 1 DMPC C39 16 0 14.027 ; qtot 0 + 40 CH2 1 DMPC C40 17 0 14.027 ; qtot 0 + 41 CH2 1 DMPC C41 17 0 14.027 ; qtot 0 + 42 CH2 1 DMPC C42 18 0 14.027 ; qtot 0 + 43 CH2 1 DMPC C43 18 0 14.027 ; qtot 0 + 44 CH2 1 DMPC C44 19 0 14.027 ; qtot 0 + 45 CH2 1 DMPC C45 19 0 14.027 ; qtot 0 + 46 CH3 1 DMPC C46 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1470 8.7100e+06 + 2 4 2 0.1470 8.7100e+06 + 3 4 2 0.1470 8.7100e+06 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 520.00 + 1 4 3 2 109.50 520.00 + 1 4 5 2 109.50 520.00 + 2 4 3 2 109.50 520.00 + 2 4 5 2 109.50 520.00 + 3 4 5 2 109.50 520.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 30 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 30 31 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 13 30 31 32 1 0.000 3.77 3 + 30 31 32 34 1 180.000 24.0 2 + 31 32 34 35 1 0.000 1.0 6 + 32 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 14 30 12 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 32 31 34 33 2 0.0 167.42309 + +; DMPE +; charges have been changed due to Chiu et al (1995) as reported by Chandrasekhar et al (Eur. Biophys. J. 2003) +; changed pairs 11 32 to 11 30 (7/04/08) +; changed atom types 15 and 32 to CH0 (6/6/08) + +[ moleculetype ] +; Name nrexcl +DMPE 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 DMPE H1 1 0.4 1.008 ; qtot 0.4 + 2 H 1 DMPE H2 1 0.4 1.008 ; qtot 0.8 + 3 H 1 DMPE H3 1 0.4 1.008 ; qtot 1.2 + 4 NL 1 DMPE N4 1 -0.5 14.0067 ; qtot 0.7 + 5 CH2 1 DMPE C5 1 0.3 14.027 ; qtot 1 + 6 CH2 1 DMPE C6 2 0.4 14.027 ; qtot 1.4 + 7 OA 1 DMPE O7 2 -0.8 15.9994 ; qtot 0.6 + 8 P 1 DMPE P8 2 1.7 30.9738 ; qtot 2.3 + 9 OM 1 DMPE O9 2 -0.8 15.9994 ; qtot 1.5 + 10 OM 1 DMPE O10 2 -0.8 15.9994 ; qtot 0.7 + 11 OA 1 DMPE O11 2 -0.7 15.9994 ; qtot 0 + 12 CH2 1 DMPE C12 3 0.4 14.027 ; qtot 0.4 + 13 CH1 1 DMPE C13 3 0.3 13.019 ; qtot 0.7 + 14 OE 1 DMPE O14 3 -0.7 15.9994 ; qtot 0 + 15 CH0 1 DMPE C15 3 0.7 12.011 ; qtot 0.7 + 16 O 1 DMPE O16 3 -0.7 15.9994 ; qtot 0 + 17 CH2 1 DMPE C17 4 0 14.027 ; qtot 0 + 18 CH2 1 DMPE C18 4 0 14.027 ; qtot 0 + 19 CH2 1 DMPE C19 5 0 14.027 ; qtot 0 + 20 CH2 1 DMPE C20 5 0 14.027 ; qtot 0 + 21 CH2 1 DMPE C21 6 0 14.027 ; qtot 0 + 22 CH2 1 DMPE C22 6 0 14.027 ; qtot 0 + 23 CH2 1 DMPE C23 7 0 14.027 ; qtot 0 + 24 CH2 1 DMPE C24 7 0 14.027 ; qtot 0 + 25 CH2 1 DMPE C25 8 0 14.027 ; qtot 0 + 26 CH2 1 DMPE C26 8 0 14.027 ; qtot 0 + 27 CH2 1 DMPE C27 9 0 14.027 ; qtot 0 + 28 CH2 1 DMPE C28 9 0 14.027 ; qtot 0 + 29 CH3 1 DMPE C29 12 0 15.035 ; qtot 0 + 30 CH2 1 DMPE C30 13 0.5 14.027 ; qtot 0.5 + 31 OE 1 DMPE O31 13 -0.7 15.9994 ; qtot -0.2 + 32 CH0 1 DMPE C32 13 0.8 12.011 ; qtot 0.6 + 33 O 1 DMPE O33 13 -0.6 15.9994 ; qtot 0 + 34 CH2 1 DMPE C34 14 0 14.027 ; qtot 0 + 35 CH2 1 DMPE C35 14 0 14.027 ; qtot 0 + 36 CH2 1 DMPE C36 15 0 14.027 ; qtot 0 + 37 CH2 1 DMPE C37 15 0 14.027 ; qtot 0 + 38 CH2 1 DMPE C38 16 0 14.027 ; qtot 0 + 39 CH2 1 DMPE C39 16 0 14.027 ; qtot 0 + 40 CH2 1 DMPE C40 17 0 14.027 ; qtot 0 + 41 CH2 1 DMPE C41 17 0 14.027 ; qtot 0 + 42 CH2 1 DMPE C42 18 0 14.027 ; qtot 0 + 43 CH2 1 DMPE C43 18 0 14.027 ; qtot 0 + 44 CH2 1 DMPE C44 19 0 14.027 ; qtot 0 + 45 CH2 1 DMPE C45 19 0 14.027 ; qtot 0 + 46 CH3 1 DMPE C46 21 0 15.035 ; qtot 0 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 4 2 0.1000 1.8700e+07 + 2 4 2 0.1000 1.8700e+07 + 3 4 2 0.1000 1.8700e+07 + 4 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 6 7 2 0.1430 8.1800e+06 + 7 8 2 0.1610 4.8400e+06 + 8 9 2 0.1480 8.6000e+06 + 8 10 2 0.1480 8.6000e+06 + 8 11 2 0.1610 4.8400e+06 + 11 12 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 13 30 2 0.1530 7.1500e+06 + 14 15 2 0.1330 1.1800e+07 + 15 16 2 0.1230 1.6600e+07 + 15 17 2 0.1480 7.6400e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1430 8.1800e+06 + 31 32 2 0.1330 1.1800e+07 + 32 33 2 0.1230 1.6600e+07 + 32 34 2 0.1480 7.6400e+06 + 34 35 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 36 37 2 0.1530 7.1500e+06 + 37 38 2 0.1530 7.1500e+06 + 38 39 2 0.1530 7.1500e+06 + 39 40 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 41 42 2 0.1530 7.1500e+06 + 42 43 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 44 45 2 0.1530 7.1500e+06 + 45 46 2 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 30 1 + 12 15 1 + 12 31 1 + 13 16 1 + 13 17 1 + 13 32 1 + 14 18 1 + 14 31 1 + 15 19 1 + 15 30 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 30 33 1 + 30 34 1 + 31 35 1 + 32 36 1 + 33 35 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 4 2 2 109.50 380.00 + 1 4 3 2 109.50 380.00 + 1 4 5 2 109.50 425.00 + 2 4 3 2 109.50 380.00 + 2 4 5 2 109.50 425.00 + 3 4 5 2 109.50 425.00 + 4 5 6 2 111.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 120.00 530.00 + 7 8 9 2 109.60 450.00 + 7 8 10 2 109.60 450.00 + 7 8 11 2 103.00 420.00 + 9 8 10 2 120.00 780.00 + 9 8 11 2 109.60 450.00 + 10 8 11 2 109.60 450.00 + 8 11 12 2 120.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 109.50 520.00 + 12 13 30 2 109.50 520.00 + 14 13 30 2 109.50 520.00 + 13 14 15 2 117.00 635.00 + 14 15 16 2 122.00 700.00 + 14 15 17 2 113.00 545.00 + 16 15 17 2 125.00 750.00 + 15 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 26 27 28 2 111.00 530.00 + 27 28 29 2 111.00 530.00 + 13 30 31 2 111.00 530.00 + 30 31 32 2 117.00 635.00 + 31 32 33 2 122.00 700.00 + 31 32 34 2 113.00 545.00 + 33 32 34 2 125.00 750.00 + 32 34 35 2 111.00 530.00 + 34 35 36 2 111.00 530.00 + 35 36 37 2 111.00 530.00 + 36 37 38 2 111.00 530.00 + 37 38 39 2 111.00 530.00 + 38 39 40 2 111.00 530.00 + 39 40 41 2 111.00 530.00 + 40 41 42 2 111.00 530.00 + 41 42 43 2 111.00 530.00 + 42 43 44 2 111.00 530.00 + 43 44 45 2 111.00 530.00 + 44 45 46 2 111.00 530.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 4 5 6 1 0.000 3.77 3 + 4 5 6 7 1 180.000 5.86 1 + 4 5 6 7 1 0.000 8.62 3 + 5 6 7 8 1 0.000 3.77 3 + 6 7 8 11 1 0.000 5.09 2 + 6 7 8 11 1 0.000 3.19 3 + 7 8 11 12 1 0.000 5.09 2 + 7 8 11 12 1 0.000 3.19 3 + 8 11 12 13 1 0.000 3.77 3 + 11 12 13 30 1 0.000 5.92 3 + 12 13 14 15 1 0.000 3.77 3 + 12 13 30 31 1 0.000 5.92 3 + 13 14 15 17 1 180.000 24.0 2 + 14 15 17 18 1 0.000 1.0 6 + 15 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 25 26 27 28 1 0.000 5.92 3 + 26 27 28 29 1 0.000 5.92 3 + 13 30 31 32 1 0.000 3.77 3 + 30 31 32 34 1 180.000 24.0 2 + 31 32 34 35 1 0.000 1.0 6 + 32 34 35 36 1 0.000 5.92 3 + 34 35 36 37 1 0.000 5.92 3 + 35 36 37 38 1 0.000 5.92 3 + 36 37 38 39 1 0.000 5.92 3 + 37 38 39 40 1 0.000 5.92 3 + 38 39 40 41 1 0.000 5.92 3 + 39 40 41 42 1 0.000 5.92 3 + 40 41 42 43 1 0.000 5.92 3 + 41 42 43 44 1 0.000 5.92 3 + 42 43 44 45 1 0.000 5.92 3 + 43 44 45 46 1 0.000 5.92 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 13 14 30 12 2 35.26439 334.84617 + 15 14 17 16 2 0.0 167.42309 + 32 31 34 33 2 0.0 167.42309 + +[ moleculetype ] +; Name nrexcl +MAG 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 MAG rtp MAG q 0.0 + 1 H 1 MAG H1A 1 0.4 1.000 ; qtot 0.4 + 2 OA 1 MAG O11 1 -0.7 15.9994 ; qtot -0.3 + 3 CH2 1 MAG C12 1 0.4 14.027 ; qtot 0.1 + 4 CH1 1 MAG C13 2 0.3 13.019 ; qtot 0.4 + 5 OE 1 MAG O14 2 -0.6 15.9994 ; qtot -0.2 + 6 CH0 1 MAG C15 2 0.7 12.011 ; qtot 0.5 + 7 O 1 MAG O16 2 -0.6 15.9994 ; qtot -0.1 + 8 CH2 1 MAG C17 4 0 14.027 ; qtot 0 + 9 CH2 1 MAG C18 4 0 14.027 ; qtot 0 + 10 CH2 1 MAG C19 5 0 14.027 ; qtot 0 + 11 CH2 1 MAG C20 5 0 14.027 ; qtot 0 + 12 CH2 1 MAG C21 6 0 14.027 ; qtot 0 + 13 CH2 1 MAG C22 6 0 14.027 ; qtot 0 + 14 CH2 1 MAG C23 7 0 14.027 ; qtot 0 + 15 CR1 1 MAG C24 7 0 13.019 ; qtot 0 ; double bond + 16 CR1 1 MAG C25 8 0 13.019 ; qtot 0 ; double bond + 17 CH2 1 MAG C26 8 0 14.027 ; qtot 0 + 18 CH2 1 MAG C27 9 0 14.027 ; qtot 0 + 19 CH2 1 MAG C28 9 0 14.027 ; qtot 0 + 20 CH2 1 MAG C29 10 0 14.027 ; qtot 0 + 21 CH2 1 MAG C30 10 0 14.027 ; qtot 0 + 22 CH2 1 MAG C31 11 0 14.027 ; qtot 0 + 23 CH2 1 MAG CA1 11 0 14.027 ; qtot 0 + 24 CH3 1 MAG CA2 12 0 15.035 ; qtot 0 + 25 CH2 1 MAG C32 13 0.4 14.027 ; qtot 0.3 + 26 OA 1 MAG O33 13 -0.7 15.9994 ; qtot -0.4 + 27 H 1 MAG H1B 13 0.4 1.000 ; qtot 0.0 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + + 1 2 2 0.1000 1.5700e+07 + 2 3 2 0.1430 8.1800e+06 + 3 4 2 0.1530 7.1500e+06 + 4 26 2 0.1430 8.1800e+06 + 4 25 2 0.1530 7.1500e+06 + 5 6 2 0.1330 1.1800e+07 + 6 7 2 0.1230 1.6600e+07 + 6 8 2 0.1480 7.6400e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1530 7.1500e+06 + 10 11 2 0.1530 7.1500e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1330 1.1800e+07 ; double bond + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 25 5 2 0.1430 8.1800e+06 + 26 27 2 0.1000 1.5700e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + + 1 3 1 + 2 5 1 + 2 25 1 + 3 6 1 + 3 26 1 + 4 7 1 + 4 8 1 + 4 27 1 + 5 9 1 + 5 26 1 + 6 10 1 + 6 25 1 + 7 9 1 + 8 11 1 + 9 12 1 + 10 13 1 + 11 14 1 + 12 15 1 + 13 16 1 +; +; No pair around double bond +; +; 14 17 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + + 1 2 3 2 109.50 450.00 + 2 3 4 2 111.00 530.00 + 3 4 5 2 109.50 520.00 + 3 4 25 2 109.50 520.00 + 26 4 25 2 109.50 520.00 + 25 5 6 2 117.00 635.00 + 5 6 7 2 122.00 700.00 + 5 6 8 2 113.00 545.00 + 7 6 8 2 125.00 750.00 + 6 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 111.00 530.00 + 10 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 120.00 560.00 ; double bond + 15 16 17 2 120.00 560.00 ; double bond + 16 17 18 2 111.00 530.00 + 17 18 19 2 111.00 530.00 + 18 19 20 2 111.00 530.00 + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 4 25 5 2 111.00 530.00 + 4 26 27 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + + 1 2 3 4 1 0.000 1.26 3 + 2 3 4 25 1 0.000 5.92 3 + 3 4 26 27 1 0.000 1.26 3 + 3 4 25 5 1 0.000 5.92 3 + 25 5 6 8 1 180.000 24.0 2 + 5 6 8 9 1 0.000 1.0 6 + 6 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 5.92 3 + 9 10 11 12 1 0.000 5.92 3 + 10 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 1.0 6 + 15 16 17 18 1 0.000 1.0 6 + 16 17 18 19 1 0.000 5.92 3 + 17 18 19 20 1 0.000 5.92 3 + 18 19 20 21 1 0.000 5.92 3 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 4 25 5 6 1 0.000 3.77 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 26 25 4 2 35.26439 334.84617 + 6 5 8 7 2 0.0 167.42309 + 14 15 16 17 2 0.0 167.42309 ; double bond + +[ moleculetype ] +; Name nrexcl +LOPA 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LOPA rtp LOPA q 0.0 + 1 OM 1 LOPA O7 2 -1.001 15.9994 ; + 2 P 1 LOPA P8 2 1.596 30.9738 ; + 3 OM 1 LOPA O9 2 -1.001 15.9994 ; + 4 OM 1 LOPA O10 2 -1.001 15.9994 ; + 5 OA 1 LOPA O11 2 -0.823 15.9994 ; + 6 CH2 1 LOPA C12 3 0.53 14.027 ; + 7 CH1 1 LOPA C13 3 0.3 13.019 ; + 8 OE 1 LOPA O14 3 -0.7 15.9994 ; + 9 CH0 1 LOPA C15 3 0.7 12.011 ; + 10 O 1 LOPA O16 3 -0.7 15.9994 ; + 11 CH2 1 LOPA C17 4 0 14.027 ; + 12 CH2 1 LOPA C18 4 0 14.027 ; + 13 CH2 1 LOPA C19 5 0 14.027 ; + 14 CH2 1 LOPA C20 5 0 14.027 ; + 15 CH2 1 LOPA C21 6 0 14.027 ; + 16 CH2 1 LOPA C22 6 0 14.027 ; + 17 CH2 1 LOPA C23 7 0 14.027 ; + 18 CR1 1 LOPA C24 7 0 13.019 ; ; double bond + 19 CR1 1 LOPA C25 8 0 13.019 ; ; double bond + 20 CH2 1 LOPA C26 8 0 14.027 ; + 21 CH2 1 LOPA C27 9 0 14.027 ; + 22 CH2 1 LOPA C28 9 0 14.027 ; + 23 CH2 1 LOPA C29 10 0 14.027 ; + 24 CH2 1 LOPA C30 10 0 14.027 ; + 25 CH2 1 LOPA C31 11 0 14.027 ; + 26 CH2 1 LOPA CA1 11 0 14.027 ; + 27 CH3 1 LOPA CA2 12 0 15.035 ; + 28 CH2 1 LOPA C32 13 0.4 14.027 ; + 29 OA 1 LOPA O33 13 -0.7 15.9994 ; + 30 H 1 LOPA H2B 13 0.4 1.000 ; qtot -2 + + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1480 8.6000e+06 + 2 3 2 0.1480 8.6000e+06 + 2 4 2 0.1480 8.6000e+06 + 2 5 2 0.1610 4.8400e+06 + 5 6 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1430 8.1800e+06 + 7 28 2 0.1530 7.1500e+06 + 8 9 2 0.1330 1.1800e+07 + 9 10 2 0.1230 1.6600e+07 + 9 11 2 0.1480 7.6400e+06 + 11 12 2 0.1530 7.1500e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1530 7.1500e+06 + 14 15 2 0.1530 7.1500e+06 + 15 16 2 0.1530 7.1500e+06 + 16 17 2 0.1530 7.1500e+06 + 17 18 2 0.1530 7.1500e+06 + 18 19 2 0.1330 1.1800e+07 ; double bond + 19 20 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1530 7.1500e+06 + 23 24 2 0.1530 7.1500e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 26 27 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 29 30 2 0.1000 1.5700e+07 + + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 6 1 + 2 7 1 + 3 6 1 + 4 6 1 + 5 8 1 + 5 28 1 + 6 9 1 + 6 29 1 + 7 10 1 + 7 11 1 + 7 30 1 + 8 12 1 + 8 29 1 + 9 13 1 + 9 28 1 + 10 12 1 + 11 14 1 + 12 15 1 + 13 16 1 + 14 17 1 + 15 18 1 + 16 19 1 +; +; No pair around double bond +; +; 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 120.00 1338.88 + 1 2 4 2 120.00 1338.88 + 1 2 5 2 109.60 932.53 + 3 2 4 2 120.00 1338.88 + 3 2 5 2 109.60 932.53 + 4 2 5 2 109.60 932.53 + 2 5 6 2 120.00 530.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 109.50 520.00 + 6 7 28 2 109.50 520.00 + 8 7 28 2 109.50 520.00 + 7 8 9 2 117.00 635.00 + 8 9 10 2 122.00 700.00 + 8 9 11 2 113.00 545.00 + 10 9 11 2 125.00 750.00 + 9 11 12 2 111.00 530.00 + 11 12 13 2 111.00 530.00 + 12 13 14 2 111.00 530.00 + 13 14 15 2 111.00 530.00 + 14 15 16 2 111.00 530.00 + 15 16 17 2 111.00 530.00 + 16 17 18 2 111.00 530.00 + 17 18 19 2 120.00 560.00 ; double bond + 18 19 20 2 120.00 560.00 ; double bond + 19 20 21 2 111.00 530.00 + 20 21 22 2 111.00 530.00 + 21 22 23 2 111.00 530.00 + 22 23 24 2 111.00 530.00 + 23 24 25 2 111.00 530.00 + 24 25 26 2 111.00 530.00 + 25 26 27 2 111.00 530.00 + 7 28 29 2 111.00 530.00 + 28 29 30 2 109.50 450.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 5 6 1 0.000 1.05 3 + 2 5 6 7 1 0.000 3.77 3 + 5 6 7 28 1 0.000 5.92 3 + 6 7 8 9 1 0.000 3.77 3 + 6 7 28 29 1 0.000 5.92 3 + 7 8 9 11 1 180.000 24.0 2 + 8 9 11 12 1 0.000 1.0 6 + 9 11 12 13 1 0.000 5.92 3 + 11 12 13 14 1 0.000 5.92 3 + 12 13 14 15 1 0.000 5.92 3 + 13 14 15 16 1 0.000 5.92 3 + 14 15 16 17 1 0.000 5.92 3 + 15 16 17 18 1 0.000 5.92 3 + 16 17 18 19 1 0.000 1.0 6 + 18 19 20 21 1 0.000 1.0 6 + 19 20 21 22 1 0.000 5.92 3 + 20 21 22 23 1 0.000 5.92 3 + 21 22 23 24 1 0.000 5.92 3 + 22 23 24 25 1 0.000 5.92 3 + 23 24 25 26 1 0.000 5.92 3 + 24 25 26 27 1 0.000 5.92 3 + 7 28 29 30 1 0.000 1.26 3 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 6 28 8 7 2 35.26439 334.84617 + 9 8 11 10 2 0.0 167.42309 + 17 18 19 20 2 0.0 167.42309 ; double bond + +;taken from gromos53a6.ff + +[ moleculetype ] +; Name nrexcl +LMPG 3 ;standard + +[ atoms ] ;what is this? +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 H 1 LMPG H1 1 0.417 1.008 ; + 2 OA 1 LMPG O2 1 -0.574 15.9994 ; + 3 CH2 1 LMPG C3 1 0.157 14.027 ; + 4 CH1 1 LMPG C4 2 0.157 13.019 ; + 5 OA 1 LMPG O5 2 -0.574 15.9994 ; + 6 H 1 LMPG H6 2 0.417 1.008 ; + 7 CH2 1 LMPG C7 3 0.4 14.027 ; + 8 OA 1 LMPG O8 3 -0.8 15.9994 ; + 9 P 1 LMPG P9 3 1.7 30.9738 ; + 10 OM 1 LMPG O10 3 -0.8 15.9994 ; + 11 OM 1 LMPG O11 3 -0.8 15.9994 ; + 12 OA 1 LMPG O12 3 -0.7 15.9994 ; + 13 CH2 1 LMPG C13 4 0 14.027 ; + 14 CH1 1 LMPG C14 5 0.15 13.019 ; + 15 OA 1 LMPG O15 5 -0.548 15.9994 ; + 16 H 1 LMPG H16 5 0.398 1.008 ; + 17 CH2 1 LMPG C17 6 0.5 12.0107 ; + 18 OA 1 LMPG O18 6 -0.5 15.9994 ; + 19 C 1 LMPG C19 7 0.6 14.027 ; + 20 O 1 LMPG O20 7 -0.6 15.9994 ; + 21 CH2 1 LMPG C21 8 0 14.027 ; + 22 CH2 1 LMPG C22 8 0 14.027 ; + 23 CH2 1 LMPG C23 9 0 14.027 ; + 24 CH2 1 LMPG C24 9 0 14.027 ; + 25 CH2 1 LMPG C25 10 0 14.027 ; + 26 CH2 1 LMPG C26 10 0 14.027 ; + 27 CH2 1 LMPG C27 11 0 14.027 ; + 28 CH2 1 LMPG C28 11 0 14.027 ; + 29 CH2 1 LMPG C29 12 0 14.027 ; + 30 CH2 1 LMPG C30 12 0 14.027 ; + 31 CH2 1 LMPG C31 13 0 14.027 ; + 32 CH2 1 LMPG C32 13 0 14.027 ; + 33 CH3 1 LMPG C33 14 0 15.035 ; + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.5700e+07 ; + 2 3 2 0.1430 8.1800e+06 ; + 3 4 2 0.1530 7.1500e+06 ; + 4 5 2 0.1430 8.1800e+06 ; + 4 7 2 0.1530 7.1500e+06 ; + 5 6 2 0.1000 1.5700e+07 ; + 7 8 2 0.1430 8.1800e+06 ; + 8 9 2 0.1610 4.8400e+06 ; + 9 10 2 0.1480 8.6000e+06 ; + 9 11 2 0.1480 8.6000e+06 ; + 9 12 2 0.1610 4.8400e+06 ; + 12 13 2 0.1430 8.1800e+06 ; + 13 14 2 0.1530 7.1500e+06 ; + 14 15 2 0.1430 8.1800e+06 ; + 14 17 2 0.1530 7.1500e+06 ; + 15 16 2 0.1000 1.5700e+07 ; + 17 18 2 0.1430 8.1800e+06 ; + 18 19 2 0.1360 1.0200e+07 ; + 19 20 2 0.1230 1.6600e+07 ; + 19 21 2 0.1390 1.0800e+07 ; + 21 22 2 0.1530 7.1500e+06 ; + 22 23 2 0.1530 7.1500e+06 ; + 23 24 2 0.1530 7.1500e+06 ; + 24 25 2 0.1530 7.1500e+06 ; + 25 26 2 0.1530 7.1500e+06 ; + 26 27 2 0.1530 7.1500e+06 ; + 27 28 2 0.1530 7.1500e+06 ; + 28 29 2 0.1530 7.1500e+06 ; + 29 30 2 0.1530 7.1500e+06 ; + 30 31 2 0.1530 7.1500e+06 ; + 31 32 2 0.1530 7.1500e+06 ; + 32 33 2 0.1530 7.1500e+06 ; + +[ pairs ] ;check what this is actually is... +; ai aj funct c0 c1 c2 c3 + 1 4 1 + 2 5 1 + 2 7 1 + 3 6 1 + 3 8 1 + 4 9 1 + 5 8 1 + 6 7 1 + 7 10 1 + 7 11 1 + 7 12 1 + 8 13 1 + 9 14 1 + 10 13 1 + 11 13 1 + 12 15 1 + 12 17 1 + 13 16 1 + 13 17 1 ;changed this + 14 19 1 + 15 18 1 + 16 17 1 ;changed this + 17 20 1 + 18 21 1 ;added this + 19 22 1 + 20 23 1 + 20 21 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 2 109.50 450.00 ; + 2 3 4 2 109.50 520.00 ; + 3 4 5 2 109.50 520.00 ; + 3 4 7 2 109.50 520.00 ; + 5 4 7 2 109.50 520.00 ; + 4 5 6 2 109.50 450.00 ; + 4 7 8 2 109.50 520.00 ; + 7 8 9 2 120.00 530.00 ; + 8 9 10 2 109.60 450.00 ; + 8 9 11 2 109.60 450.00 ; + 8 9 12 2 103.00 420.00 ; + 10 9 11 2 120.00 780.00 ; + 10 9 12 2 109.60 450.00 ; + 11 9 12 2 109.60 450.00 ; + 9 12 13 2 120.00 530.00 ; + 12 13 14 2 111.00 530.00 ; + 13 14 15 2 109.50 520.00 ; + 14 15 16 2 109.50 450.00 ; + 14 17 18 2 111.00 530.00 ; + 17 18 19 2 109.50 450.00 ; + 18 19 20 2 124.00 730.00 ; + 18 19 21 2 115.00 610.00 ; added this + 20 19 21 2 121.00 685.00 ; + 19 21 22 2 109.50 520.00 ; + 21 22 23 2 111.00 530.00 ; + 22 23 24 2 111.00 530.00 ; + 23 24 25 2 111.00 530.00 ; + 24 25 26 2 111.00 530.00 ; + 25 26 27 2 111.00 530.00 ; + 26 27 28 2 111.00 530.00 ; + 27 28 29 2 111.00 530.00 ; + 28 29 30 2 111.00 530.00 ; + 30 31 32 2 111.00 530.00 ; + 31 32 33 2 111.00 530.00 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 0.000 1.26 3 ; + 2 3 4 7 1 0.000 5.92 3 ; + 3 4 5 6 1 0.000 1.26 3 ; + 3 4 7 8 1 0.000 5.92 3 ; + 4 7 8 9 1 0.000 3.77 3 ; + 7 8 9 12 1 0.000 5.09 2 ; + 7 8 9 12 1 0.000 3.19 3 ; + 8 9 12 13 1 0.000 5.09 2 ; + 8 9 12 13 1 0.000 3.19 3 ; + 9 12 13 14 1 0.000 3.77 3 ; 0.000 1.26 3? + 12 13 14 15 1 0.000 5.92 3 ;? + 13 14 15 16 1 0.000 1.26 3 ;? + 13 14 17 18 1 0.000 5.92 3 ;? ** + 15 14 17 18 1 0.000 5.92 3 ;??? + 14 17 18 19 1 0.000 1.26 3 ; + 17 18 19 20 1 0.000 1.26 3 ; + 17 18 19 21 1 180.000 24.0 2 ; + 20 19 21 22 1 0.000 0.418 2 ;changed from 0.000 5.92 3 + 19 21 22 23 1 0.000 5.92 3 ; + 21 22 23 24 1 0.000 5.92 3 ; + 22 23 24 25 1 0.000 5.92 3 ; + 23 24 25 26 1 0.000 5.92 3 ; + 24 25 26 27 1 0.000 5.92 3 ; + 25 26 27 28 1 0.000 5.92 3 ; + 26 27 28 29 1 0.000 5.92 3 ; + 27 28 29 30 1 0.000 5.92 3 ; + 30 31 32 33 1 0.000 5.92 3 ; + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 3 5 7 4 2 35.26439 334.84617 ; L <== switched this...try this +; 15 13 17 14 2 35.26439 334.84617 ; try this - mayhaps switch 15 and 13, though this didn't seem to work last time + +; [ old dihedrals ] +; 12 13 14 17 1 0.000 5.92 3 ;? +; 17 18 20 19 1 180.000 16.7 2 ;?? +; 18 20 21 22 1 0.000 3.77 3 ; +; 2 3 4 5 1 0.000 5.92 3 ;? +; 7 8 9 10 1 0.000 3.14 2 ; added +; 7 8 9 10 1 0.000 1.05 3 ; added +; 7 8 9 11 1 0.000 3.14 2 ; added +; 7 8 9 11 1 0.000 1.05 3 ; added +; 7 8 9 12 1 0.000 3.14 2 ; added +; 7 8 9 12 1 0.000 1.05 3 ; added +; 8 9 12 13 1 0.000 3.14 2 ; added +; 8 9 12 13 1 0.000 1.05 3 ; added +; 7 8 9 10 1 0.000 5.09 2 ; +; 7 8 9 10 1 0.000 3.19 3 ; +; 7 8 9 11 1 0.000 5.09 2 ; +; 7 8 9 11 1 0.000 3.19 3 ; + +[ moleculetype ] +;name nrexcl +PPCS 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge ; total charge + 1 CH3 1 PPCS C1 35 0.400 15.035; 0.400 + 2 CH3 1 PPCS C2 35 0.400 15.035 ; 0.800 + 3 CH3 1 PPCS C3 35 0.400 15.035 ; 1.200 + 4 NL 1 PPCS N4 35 -0.500 14.0067 ; 0.700 + 5 CH2 1 PPCS C5 35 0.300 14.027 ; 1.000 + 6 CH2 1 PPCS C6 0 0.400 14.027 ; 1.400 + 7 OA 1 PPCS O7 0 -0.800 15.9994 ; 0.600 + 8 P 1 PPCS P8 0 1.700 30.9738 ; 2.300 + 9 OM 1 PPCS O9 0 -0.800 15.9994 ; 1.500 + 10 OM 1 PPCS O10 0 -0.800 15.9994 ; 0.700 + 11 OA 1 PPCS O11 0 -0.700 15.9994 ; 0.000 + 12 CH2 1 PPCS C12 1 0.000 14.027; 0.000 + 13 CH1 1 PPCS C13 2 0.000 13.019 ; 0.000 + 14 N 1 PPCS N14 3 -0.280 14.0067 ; -0.280 + 15 H 1 PPCS H15 3 0.280 1.008 ; 0.000 + 16 C 1 PPCS C16 3 0.380 12.011 ; 0.380 + 17 O 1 PPCS O17 3 -0.380 15.9994 ; 0.000 + 18 CH2 1 PPCS C18 4 0.000 14.027; 0.000 + 19 CH2 1 PPCS C19 5 0.000 14.027; 0.000 + 20 CH2 1 PPCS C20 6 0.000 14.027; 0.000 + 21 CH2 1 PPCS C21 7 0.000 14.027; 0.000 + 22 CH2 1 PPCS C22 8 0.000 14.027; 0.000 + 23 CH2 1 PPCS C23 9 0.000 14.027; 0.000 + 24 CH2 1 PPCS C24 10 0.000 14.027; 0.000 + 25 CH2 1 PPCS C25 11 0.000 14.027; 0.000 + 26 CH2 1 PPCS C26 12 0.000 14.027; 0.000 + 27 CH2 1 PPCS C27 13 0.000 14.027; 0.000 + 28 CH2 1 PPCS C28 14 0.000 14.027; 0.000 + 29 CH2 1 PPCS C29 15 0.000 14.027; 0.000 + 30 CH2 1 PPCS C30 16 0.000 14.027; 0.000 + 31 CH2 1 PPCS C31 17 0.000 14.027; 0.000 + 32 CH3 1 PPCS C32 18 0.000 15.035 ; 0.000 + 33 CH1 1 PPCS C33 19 0.150 13.019 ; 0.150 + 34 OA 1 PPCS O34 19 -0.548 15.9994 ; -0.398 + 35 H 1 PPCS H35 19 0.398 1.008; 0.000 + 36 CH1 1 PPCS C36 20 0.000 13.019 ; 0.000 + 37 CH1 1 PPCS C37 21 0.000 13.019 ; 0.000 + 38 CH2 1 PPCS C38 22 0.000 14.027; 0.000 + 39 CH2 1 PPCS C39 23 0.000 14.027; 0.000 + 40 CH2 1 PPCS C40 24 0.000 14.027; 0.000 + 41 CH2 1 PPCS C41 25 0.000 14.027; 0.000 + 42 CH2 1 PPCS C42 26 0.000 14.027; 0.000 + 43 CH2 1 PPCS C43 27 0.000 14.027; 0.000 + 44 CH2 1 PPCS C44 28 0.000 14.027; 0.000 + 45 CH2 1 PPCS C45 29 0.000 14.027; 0.000 + 46 CH2 1 PPCS C46 30 0.000 14.027; 0.000 + 47 CH2 1 PPCS C47 31 0.000 14.027; 0.000 + 48 CH2 1 PPCS C48 32 0.000 14.027 ; 0.000 + 49 CH2 1 PPCS C49 33 0.000 14.027 ; 0.000 + 50 CH3 1 PPCS C50 34 0.000 15.035 ; 0.000 + +[ bonds ] +; ai aj funct c0 c1 ; bond type (in ffgmxbon) + 1 4 1 0.14700 376560. ; NL-CH3 (used: NL-CH2) + 2 4 1 0.14700 376560. ; NL-CH3 + 3 4 1 0.14700 376560. ; NL-CH3 + 4 5 1 0.14700 376560. ; NL-CH2 + 5 6 1 0.15300 334720. ; CH2-CH2 + 6 7 1 0.14300 251040. ; CH2-OS + 7 8 1 0.16100 251040. ; OS-P + 8 9 1 0.14800 376560. ; P-OM + 8 10 1 0.14800 376560. ; P-OM + 8 11 1 0.16100 251040. ; P-OS + 11 12 1 0.14300 251040. ; OS-CH2 + 12 13 1 0.15300 334720. ; CH2-CH1 + 13 14 1 0.14700 376560. ; CH1-N + 14 15 1 0.10000 374468. ; N-H + 14 16 1 0.13300 418400. ; N-C + 16 17 1 0.12300 502080. ; C=0 + 16 18 1 0.15300 334720. ; C-CH2 + 18 19 1 0.15300 334720. ; CH2-CH2 + 19 20 1 0.15300 334720. ; CH2-CH2 + 20 21 1 0.15300 334720. ; CH2-CH2 + 21 22 1 0.15300 334720. ; CH2-CH2 + 22 23 1 0.15300 334720. ; CH2-CH2 + 23 24 1 0.15300 334720. ; CH2-CH2 + 24 25 1 0.15300 334720. ; CH2-CH2 + 25 26 1 0.15300 334720. ; CH2-CH2 + 26 27 1 0.15300 334720. ; CH2-CH2 + 27 28 1 0.15300 334720. ; CH2-CH2 + 28 29 1 0.15300 334720. ; CH2-CH2 + 29 30 1 0.15300 334720. ; CH2-CH2 + 30 31 1 0.15300 334720. ; CH2-CH2 + 31 32 1 0.15300 334720. ; CH2-CH3 + 13 33 1 0.15300 334720. ; CH1-CH1 + 33 34 1 0.14300 334720. ; CH1-OA + 34 35 1 0.10000 313800. ; OA-HO + 33 36 1 0.15300 334720. ; CH1-CH1 + 36 37 1 0.13900 418400. ; CH1=CH1 + 37 38 1 0.15300 334720. ; CH1-CH2 + 38 39 1 0.15300 334720. ; CH2-CH2 + 39 40 1 0.15300 334720. ; CH2-CH2 + 40 41 1 0.15300 334720. ; CH2-CH2 + 41 42 1 0.15300 334720. ; CH2-CH2 + 42 43 1 0.15300 334720. ; CH2-CH2 + 43 44 1 0.15300 334720. ; CH2-CH2 + 44 45 1 0.15300 334720. ; CH2-CH2 + 45 46 1 0.15300 334720. ; CH2-CH2 + 46 47 1 0.15300 334720. ; CH2-CH2 + 47 48 1 0.15300 334720. ; CH2-CH2 + 48 49 1 0.15300 334720. ; CH2-CH2 + 49 50 1 0.15300 334720. ; CH2-CH3 + + +[ pairs ] +; ai aj funct c0 c1 ; pair type in ffgmxnb.itp + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 33 1 + 12 15 1 + 12 16 1 + 12 34 1 + 12 36 1 + 13 17 1 + 13 18 1 + 13 35 1 + 13 37 1 + 14 19 1 + 14 34 1 + 14 36 1 + 15 17 1 + 15 33 1 + 15 18 1 + 16 20 1 + 16 33 1 + 17 19 1 + 33 38 1 + 34 37 1 + 35 36 1 + 36 39 1 + +[ angles ] +; ai aj ak funct th0 cth ; angletype (ffgmx) + 1 4 2 1 109.500 334.720 ; used: H-NL-H + 1 4 3 1 109.500 334.720 ; used: H-NL-H + 1 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 2 4 3 1 109.500 334.720 ; used: H-NL-H + 2 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 3 4 5 1 109.500 376.560 ; used: H-NL-CH2 + 4 5 6 1 109.500 460.240 ; NL-CH2-CH2 + 5 6 7 1 107.900 460.240 ; CH2-CH2-OS + 6 7 8 1 120.000 397.480 ; CH2-OS-P + 7 8 9 1 109.600 397.480 ; OS-P-OM + 7 8 10 1 109.600 397.480 ; OS-P-OM + 7 8 11 1 103.000 397.480 ; OS-P-OS + 8 11 12 1 120.000 397.480 ; P-OS-CH2 + 9 8 10 1 120.000 585.760 ; OM-P-OM + 9 8 11 1 109.600 397.480 ; OM-P-OS + 10 8 11 1 109.600 397.480 ; OM-P-OS + 11 12 13 1 111.000 460.240 ; OS-CH2-CH1 + 12 13 14 1 109.500 460.240 ; CH2-CH1-N + 12 13 33 1 109.500 460.240 ; CH2-CH1-CH2 + 13 14 15 1 115.000 376.560 ; CH1-N-H + 13 14 16 1 122.000 502.080 ; CH1-N-C + 13 33 34 1 109.500 460.240 ; CH1-CH1-OA + 13 33 36 1 111.000 460.240 ; CH1-CH1-CH1 + 14 16 17 1 124.000 502.080 ; N-C=O + 14 16 18 1 115.000 502.080 ; N-C-CH2 + 14 13 33 1 109.500 460.240 ; N-CH1-CH2 + 15 14 16 1 123.000 292.880 ; H-N-C + 16 18 19 1 111.000 460.240 ; C-CH2-CH2 + 17 16 18 1 121.000 502.080 ; O=C-CH2 + 18 19 20 1 111.000 460.240 ; CH2-CH2-CH2 + 19 20 21 1 111.000 460.240 ; CH2-CH2-CH2 + 20 21 22 1 111.000 460.240 ; CH2-CH2-CH2 + 21 22 23 1 111.000 460.240 ; CH2-CH2-CH2 + 22 23 24 1 111.000 460.240 ; CH2-CH2-CH2 + 23 24 25 1 111.000 460.240 ; CH2-CH2-CH2 + 24 25 26 1 111.000 460.240 ; CH2-CH2-CH2 + 25 26 27 1 111.000 460.240 ; CH2-CH2-CH2 + 26 27 28 1 111.000 460.240 ; CH2-CH2-CH2 + 27 28 29 1 111.000 460.240 ; CH2-CH2-CH2 + 28 29 30 1 111.000 460.240 ; CH2-CH2-CH2 + 29 30 31 1 111.000 460.240 ; CH2-CH2-CH2 + 30 31 32 1 111.000 460.240 ; CH2-CH2-CH3 + 33 34 35 1 109.500 397.480 ; CH2-OA-HO + 33 36 37 1 120.000 502.080 ; CH1-CH1=CH1 (popc.itp) + 34 33 36 1 109.500 460.240 ; OA-CH2-CH1 + 36 37 38 1 120.000 502.080 ; CH1=CH1-CH2 (popc.itp) + 37 38 39 1 111.000 460.240 ; CH1-CH2-CH2 + 38 39 40 1 111.000 460.240 ; CH2-CH2-CH2 + 39 40 41 1 111.000 460.240 ; CH2-CH2-CH2 + 40 41 42 1 111.000 460.240 ; CH2-CH2-CH2 + 41 42 43 1 111.000 460.240 ; CH2-CH2-CH2 + 42 43 44 1 111.000 460.240 ; CH2-CH2-CH2 + 43 44 45 1 111.000 460.240 ; CH2-CH2-CH2 + 44 45 46 1 111.000 460.240 ; CH2-CH2-CH2 + 45 46 47 1 111.000 460.240 ; CH2-CH2-CH2 + 46 47 48 1 111.000 460.240 ; CH2-CH2-CH2 + 47 48 49 1 111.000 460.240 ; CH2-CH2-CH2 + 48 49 50 1 111.000 460.240 ; CH2-CH2-CH2 + +[ dihedrals ] ; propers +; ai aj ak al funct phi0 cp mult ; type in ffgmx + 1 4 5 6 1 0.000 3.766 3 ; NL-CH2 + 4 5 6 7 1 0.000 5.858 3 ; CH2-CH2 + 5 6 7 8 1 0.000 3.766 3 ; CH2-OS + 6 7 8 9 1 0.000 1.046 3 ; OS-P + 6 7 8 9 1 0.000 3.138 2 ; OS-P + 7 8 11 12 1 0.000 1.046 3 ; P-OS + 7 8 11 12 1 0.000 3.138 2 ; P-OS + 8 11 12 13 1 0.000 3.766 3 ; OS-CH2 + 11 12 13 14 1 0.000 5.858 3 ; CH2-CH1 + 12 13 14 15 1 180.000 0.418 6 ; CH1-N + 13 14 16 18 1 180.000 33.472 2 ; N-C + 14 16 18 19 1 0.000 0.418 6 ; C-CH2 + 16 18 19 20 1 0.000 5.92 3 ; CH2-CH2 + 18 19 20 21 1 0.000 5.92 3 ; CH2-CH2 + 19 20 21 22 1 0.000 5.92 3 ; CH2-CH2 + 20 21 22 23 1 0.000 5.92 3 ; CH2-CH2 + 21 22 23 24 1 0.000 5.92 3 ; CH2-CH2 + 22 23 24 25 1 0.000 5.92 3 ; CH2-CH2 + 23 24 25 26 1 0.000 5.92 3 ; CH2-CH2 + 24 25 26 27 1 0.000 5.92 3 ; CH2-CH2 + 25 26 27 28 1 0.000 5.92 3 ; CH2-CH2 + 26 27 28 29 1 0.000 5.92 3 ; CH2-CH2 + 27 28 29 30 1 0.000 5.92 3 ; CH2-CH2 + 28 29 30 31 1 0.000 5.92 3 ; CH2-CH2 + 29 30 31 32 1 0.000 5.92 3 ; CH2-CH2 + 13 33 34 35 1 0.000 1.255 3 ; CH2-OA + 13 33 36 37 1 0.000 5.858 3 ; CH2-CH1 + 36 37 38 39 1 0.000 5.858 3 ; CH1-CH2 + 37 38 39 40 1 0.000 5.92 3 ; CH2-CH2 + 38 39 40 41 1 0.000 5.92 3 ; CH2-CH2 + 39 40 41 42 1 0.000 5.92 3 ; CH2-CH2 + 40 41 42 43 1 0.000 5.92 3 ; CH2-CH2 + 41 42 43 44 1 0.000 5.92 3 ; CH2-CH2 + 42 43 44 45 1 0.000 5.92 3 ; CH2-CH2 + 43 44 45 46 1 0.000 5.92 3 ; CH2-CH2 + 44 45 46 47 1 0.000 5.92 3 ; CH2-CH2 + 45 46 47 48 1 0.000 5.92 3 ; CH2-CH2 + 46 47 48 49 1 0.000 5.92 3 ; CH2-CH2 + 47 48 49 50 1 0.000 5.92 3 ; CH2-CH2 + +[ dihedrals ] ; impropers +; ai aj ak al funct q0 cq + 16 18 14 17 2 0.000 167.360 ; peptide bond + 14 16 13 15 2 0.000 167.360 ; peptide bond + 13 12 14 33 2 35.264 334.720 ; tetra-C (from ALA) + 33 13 34 36 2 35.264 334.720 ; tetra-C (from 1-lauroyl-glyc) + 14 13 34 33 2 0.000 167.360 ; D-erythro + 33 38 36 37 2 0.000 167.360 ; CH1=CH1 (trans) + + + +; Include chain topologies +; +; File 'protein_Protein_chain_A.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LYS rtp LYSH q +2.0 + 1 NL_ 1 LYS N 1 0.129 14.0067 ; qtot 0.129 + 2 H_ 1 LYS H1 1 0.248 1.008 ; qtot 0.377 + 3 H_ 1 LYS H2 1 0.248 1.008 ; qtot 0.625 + 4 H_ 1 LYS H3 1 0.248 1.008 ; qtot 0.873 + 5 CH1_ 1 LYS CA 2 0.127 13.019 ; qtot 1 + 6 CH2_ 1 LYS CB 2 0 14.027 ; qtot 1 + 7 CH2_ 1 LYS CG 3 0 14.027 ; qtot 1 + 8 CH2_ 1 LYS CD 3 0 14.027 ; qtot 1 + 9 CH2_ 1 LYS CE 4 0.127 14.027 ; qtot 1.127 + 10 NL_ 1 LYS NZ 4 0.129 14.0067 ; qtot 1.256 + 11 H_ 1 LYS HZ1 4 0.248 1.008 ; qtot 1.504 + 12 H_ 1 LYS HZ2 4 0.248 1.008 ; qtot 1.752 + 13 H_ 1 LYS HZ3 4 0.248 1.008 ; qtot 2 + 14 C_ 1 LYS C 5 0.45 12.011 ; qtot 2.45 + 15 O_ 1 LYS O 5 -0.45 15.9994 ; qtot 2 +; residue 2 ILE_ rtp ILE q 0.0 + 16 N_ 2 ILE N 6 -0.31 14.0067 ; qtot 1.69 + 17 H_ 2 ILE H 6 0.31 1.008 ; qtot 2 + 18 CH1_ 2 ILE CA 7 0 13.019 ; qtot 2 + 19 CH1_ 2 ILE CB 8 0 13.019 ; qtot 2 + 20 CH2_ 2 ILE CG1 8 0 14.027 ; qtot 2 + 21 CH3_ 2 ILE CG2 8 0 15.035 ; qtot 2 + 22 CH3_ 2 ILE CD 8 0 15.035 ; qtot 2 + 23 C_ 2 ILE C 9 0.45 12.011 ; qtot 2.45 + 24 O_ 2 ILE O 9 -0.45 15.9994 ; qtot 2 +; residue 3 PRO_ rtp PRO q 0.0 + 25 N_ 3 PRO N 10 0 14.0067 ; qtot 2 + 26 CH1_ 3 PRO CA 11 0 13.019 ; qtot 2 + 27 CH2r_ 3 PRO CB 11 0 14.027 ; qtot 2 + 28 CH2r_ 3 PRO CG 12 0 14.027 ; qtot 2 + 29 CH2r_ 3 PRO CD 12 0 14.027 ; qtot 2 + 30 C_ 3 PRO C 13 0.45 12.011 ; qtot 2.45 + 31 O_ 3 PRO O 13 -0.45 15.9994 ; qtot 2 +; residue 4 SER_ rtp SER q 0.0 + 32 N_ 4 SER N 14 -0.31 14.0067 ; qtot 1.69 + 33 H_ 4 SER H 14 0.31 1.008 ; qtot 2 + 34 CH1_ 4 SER CA 15 0 13.019 ; qtot 2 + 35 CH2_ 4 SER CB 16 0.266 14.027 ; qtot 2.266 + 36 OA_ 4 SER OG 16 -0.674 15.9994 ; qtot 1.592 + 37 H_ 4 SER HG 16 0.408 1.008 ; qtot 2 + 38 C_ 4 SER C 17 0.45 12.011 ; qtot 2.45 + 39 O_ 4 SER O 17 -0.45 15.9994 ; qtot 2 +; residue 5 ILE_ rtp ILE q 0.0 + 40 N_ 5 ILE N 18 -0.31 14.0067 ; qtot 1.69 + 41 H_ 5 ILE H 18 0.31 1.008 ; qtot 2 + 42 CH1_ 5 ILE CA 19 0 13.019 ; qtot 2 + 43 CH1_ 5 ILE CB 20 0 13.019 ; qtot 2 + 44 CH2_ 5 ILE CG1 20 0 14.027 ; qtot 2 + 45 CH3_ 5 ILE CG2 20 0 15.035 ; qtot 2 + 46 CH3_ 5 ILE CD 20 0 15.035 ; qtot 2 + 47 C_ 5 ILE C 21 0.45 12.011 ; qtot 2.45 + 48 O_ 5 ILE O 21 -0.45 15.9994 ; qtot 2 +; residue 6 ALA_ rtp ALA q 0.0 + 49 N_ 6 ALA N 22 -0.31 14.0067 ; qtot 1.69 + 50 H_ 6 ALA H 22 0.31 1.008 ; qtot 2 + 51 CH1_ 6 ALA CA 23 0 13.019 ; qtot 2 + 52 CH3_ 6 ALA CB 23 0 15.035 ; qtot 2 + 53 C_ 6 ALA C 24 0.45 12.011 ; qtot 2.45 + 54 O_ 6 ALA O 24 -0.45 15.9994 ; qtot 2 +; residue 7 THR_ rtp THR q 0.0 + 55 N_ 7 THR N 25 -0.31 14.0067 ; qtot 1.69 + 56 H_ 7 THR H 25 0.31 1.008 ; qtot 2 + 57 CH1_ 7 THR CA 26 0 13.019 ; qtot 2 + 58 CH1_ 7 THR CB 27 0.266 13.019 ; qtot 2.266 + 59 OA_ 7 THR OG1 27 -0.674 15.9994 ; qtot 1.592 + 60 H_ 7 THR HG1 27 0.408 1.008 ; qtot 2 + 61 CH3_ 7 THR CG2 28 0 15.035 ; qtot 2 + 62 C_ 7 THR C 29 0.45 12.011 ; qtot 2.45 + 63 O_ 7 THR O 29 -0.45 15.9994 ; qtot 2 +; residue 8 GLY_ rtp GLY q 0.0 + 64 N_ 8 GLY N 30 -0.31 14.0067 ; qtot 1.69 + 65 H_ 8 GLY H 30 0.31 1.008 ; qtot 2 + 66 CH2_ 8 GLY CA 31 0 14.027 ; qtot 2 + 67 C_ 8 GLY C 32 0.45 12.011 ; qtot 2.45 + 68 O_ 8 GLY O 32 -0.45 15.9994 ; qtot 2 +; residue 9 MET_ rtp MET q 0.0 + 69 N_ 9 MET N 33 -0.31 14.0067 ; qtot 1.69 + 70 H_ 9 MET H 33 0.31 1.008 ; qtot 2 + 71 CH1_ 9 MET CA 34 0 13.019 ; qtot 2 + 72 CH2_ 9 MET CB 34 0 14.027 ; qtot 2 + 73 CH2_ 9 MET CG 35 0.241 14.027 ; qtot 2.241 + 74 S_ 9 MET SD 35 -0.482 32.06 ; qtot 1.759 + 75 CH3_ 9 MET CE 35 0.241 15.035 ; qtot 2 + 76 C_ 9 MET C 36 0.45 12.011 ; qtot 2.45 + 77 O_ 9 MET O 36 -0.45 15.9994 ; qtot 2 +; residue 10 VAL_ rtp VAL q 0.0 + 78 N_ 10 VAL N 37 -0.31 14.0067 ; qtot 1.69 + 79 H_ 10 VAL H 37 0.31 1.008 ; qtot 2 + 80 CH1_ 10 VAL CA 38 0 13.019 ; qtot 2 + 81 CH1_ 10 VAL CB 38 0 13.019 ; qtot 2 + 82 CH3_ 10 VAL CG1 38 0 15.035 ; qtot 2 + 83 CH3_ 10 VAL CG2 38 0 15.035 ; qtot 2 + 84 C_ 10 VAL C 39 0.45 12.011 ; qtot 2.45 + 85 O_ 10 VAL O 39 -0.45 15.9994 ; qtot 2 +; residue 11 GLY_ rtp GLY q 0.0 + 86 N_ 11 GLY N 40 -0.31 14.0067 ; qtot 1.69 + 87 H_ 11 GLY H 40 0.31 1.008 ; qtot 2 + 88 CH2_ 11 GLY CA 41 0 14.027 ; qtot 2 + 89 C_ 11 GLY C 42 0.45 12.011 ; qtot 2.45 + 90 O_ 11 GLY O 42 -0.45 15.9994 ; qtot 2 +; residue 12 ALA_ rtp ALA q 0.0 + 91 N_ 12 ALA N 43 -0.31 14.0067 ; qtot 1.69 + 92 H_ 12 ALA H 43 0.31 1.008 ; qtot 2 + 93 CH1_ 12 ALA CA 44 0 13.019 ; qtot 2 + 94 CH3_ 12 ALA CB 44 0 15.035 ; qtot 2 + 95 C_ 12 ALA C 45 0.45 12.011 ; qtot 2.45 + 96 O_ 12 ALA O 45 -0.45 15.9994 ; qtot 2 +; residue 13 LEU_ rtp LEU q 0.0 + 97 N_ 13 LEU N 46 -0.31 14.0067 ; qtot 1.69 + 98 H_ 13 LEU H 46 0.31 1.008 ; qtot 2 + 99 CH1_ 13 LEU CA 47 0 13.019 ; qtot 2 + 100 CH2_ 13 LEU CB 47 0 14.027 ; qtot 2 + 101 CH1_ 13 LEU CG 48 0 13.019 ; qtot 2 + 102 CH3_ 13 LEU CD1 48 0 15.035 ; qtot 2 + 103 CH3_ 13 LEU CD2 48 0 15.035 ; qtot 2 + 104 C_ 13 LEU C 49 0.45 12.011 ; qtot 2.45 + 105 O_ 13 LEU O 49 -0.45 15.9994 ; qtot 2 +; residue 14 LEU_ rtp LEU q 0.0 + 106 N_ 14 LEU N 50 -0.31 14.0067 ; qtot 1.69 + 107 H_ 14 LEU H 50 0.31 1.008 ; qtot 2 + 108 CH1_ 14 LEU CA 51 0 13.019 ; qtot 2 + 109 CH2_ 14 LEU CB 51 0 14.027 ; qtot 2 + 110 CH1_ 14 LEU CG 52 0 13.019 ; qtot 2 + 111 CH3_ 14 LEU CD1 52 0 15.035 ; qtot 2 + 112 CH3_ 14 LEU CD2 52 0 15.035 ; qtot 2 + 113 C_ 14 LEU C 53 0.45 12.011 ; qtot 2.45 + 114 O_ 14 LEU O 53 -0.45 15.9994 ; qtot 2 +; residue 15 LEU_ rtp LEU q 0.0 + 115 N_ 15 LEU N 54 -0.31 14.0067 ; qtot 1.69 + 116 H_ 15 LEU H 54 0.31 1.008 ; qtot 2 + 117 CH1_ 15 LEU CA 55 0 13.019 ; qtot 2 + 118 CH2_ 15 LEU CB 55 0 14.027 ; qtot 2 + 119 CH1_ 15 LEU CG 56 0 13.019 ; qtot 2 + 120 CH3_ 15 LEU CD1 56 0 15.035 ; qtot 2 + 121 CH3_ 15 LEU CD2 56 0 15.035 ; qtot 2 + 122 C_ 15 LEU C 57 0.45 12.011 ; qtot 2.45 + 123 O_ 15 LEU O 57 -0.45 15.9994 ; qtot 2 +; residue 16 LEU_ rtp LEU q 0.0 + 124 N_ 16 LEU N 58 -0.31 14.0067 ; qtot 1.69 + 125 H_ 16 LEU H 58 0.31 1.008 ; qtot 2 + 126 CH1_ 16 LEU CA 59 0 13.019 ; qtot 2 + 127 CH2_ 16 LEU CB 59 0 14.027 ; qtot 2 + 128 CH1_ 16 LEU CG 60 0 13.019 ; qtot 2 + 129 CH3_ 16 LEU CD1 60 0 15.035 ; qtot 2 + 130 CH3_ 16 LEU CD2 60 0 15.035 ; qtot 2 + 131 C_ 16 LEU C 61 0.45 12.011 ; qtot 2.45 + 132 O_ 16 LEU O 61 -0.45 15.9994 ; qtot 2 +; residue 17 LEU_ rtp LEU q 0.0 + 133 N_ 17 LEU N 62 -0.31 14.0067 ; qtot 1.69 + 134 H_ 17 LEU H 62 0.31 1.008 ; qtot 2 + 135 CH1_ 17 LEU CA 63 0 13.019 ; qtot 2 + 136 CH2_ 17 LEU CB 63 0 14.027 ; qtot 2 + 137 CH1_ 17 LEU CG 64 0 13.019 ; qtot 2 + 138 CH3_ 17 LEU CD1 64 0 15.035 ; qtot 2 + 139 CH3_ 17 LEU CD2 64 0 15.035 ; qtot 2 + 140 C_ 17 LEU C 65 0.45 12.011 ; qtot 2.45 + 141 O_ 17 LEU O 65 -0.45 15.9994 ; qtot 2 +; residue 18 VAL_ rtp VAL q 0.0 + 142 N_ 18 VAL N 66 -0.31 14.0067 ; qtot 1.69 + 143 H_ 18 VAL H 66 0.31 1.008 ; qtot 2 + 144 CH1_ 18 VAL CA 67 0 13.019 ; qtot 2 + 145 CH1_ 18 VAL CB 67 0 13.019 ; qtot 2 + 146 CH3_ 18 VAL CG1 67 0 15.035 ; qtot 2 + 147 CH3_ 18 VAL CG2 67 0 15.035 ; qtot 2 + 148 C_ 18 VAL C 68 0.45 12.011 ; qtot 2.45 + 149 O_ 18 VAL O 68 -0.45 15.9994 ; qtot 2 +; residue 19 VAL_ rtp VAL q 0.0 + 150 N_ 19 VAL N 69 -0.31 14.0067 ; qtot 1.69 + 151 H_ 19 VAL H 69 0.31 1.008 ; qtot 2 + 152 CH1_ 19 VAL CA 70 0 13.019 ; qtot 2 + 153 CH1_ 19 VAL CB 70 0 13.019 ; qtot 2 + 154 CH3_ 19 VAL CG1 70 0 15.035 ; qtot 2 + 155 CH3_ 19 VAL CG2 70 0 15.035 ; qtot 2 + 156 C_ 19 VAL C 71 0.45 12.011 ; qtot 2.45 + 157 O_ 19 VAL O 71 -0.45 15.9994 ; qtot 2 +; residue 20 ALA_ rtp ALA q 0.0 + 158 N_ 20 ALA N 72 -0.31 14.0067 ; qtot 1.69 + 159 H_ 20 ALA H 72 0.31 1.008 ; qtot 2 + 160 CH1_ 20 ALA CA 73 0 13.019 ; qtot 2 + 161 CH3_ 20 ALA CB 73 0 15.035 ; qtot 2 + 162 C_ 20 ALA C 74 0.45 12.011 ; qtot 2.45 + 163 O_ 20 ALA O 74 -0.45 15.9994 ; qtot 2 +; residue 21 LEU_ rtp LEU q 0.0 + 164 N_ 21 LEU N 75 -0.31 14.0067 ; qtot 1.69 + 165 H_ 21 LEU H 75 0.31 1.008 ; qtot 2 + 166 CH1_ 21 LEU CA 76 0 13.019 ; qtot 2 + 167 CH2_ 21 LEU CB 76 0 14.027 ; qtot 2 + 168 CH1_ 21 LEU CG 77 0 13.019 ; qtot 2 + 169 CH3_ 21 LEU CD1 77 0 15.035 ; qtot 2 + 170 CH3_ 21 LEU CD2 77 0 15.035 ; qtot 2 + 171 C_ 21 LEU C 78 0.45 12.011 ; qtot 2.45 + 172 O_ 21 LEU O 78 -0.45 15.9994 ; qtot 2 +; residue 22 GLY_ rtp GLY q 0.0 + 173 N_ 22 GLY N 79 -0.31 14.0067 ; qtot 1.69 + 174 H_ 22 GLY H 79 0.31 1.008 ; qtot 2 + 175 CH2_ 22 GLY CA 80 0 14.027 ; qtot 2 + 176 C_ 22 GLY C 81 0.45 12.011 ; qtot 2.45 + 177 O_ 22 GLY O 81 -0.45 15.9994 ; qtot 2 +; residue 23 ILE_ rtp ILE q 0.0 + 178 N_ 23 ILE N 82 -0.31 14.0067 ; qtot 1.69 + 179 H_ 23 ILE H 82 0.31 1.008 ; qtot 2 + 180 CH1_ 23 ILE CA 83 0 13.019 ; qtot 2 + 181 CH1_ 23 ILE CB 84 0 13.019 ; qtot 2 + 182 CH2_ 23 ILE CG1 84 0 14.027 ; qtot 2 + 183 CH3_ 23 ILE CG2 84 0 15.035 ; qtot 2 + 184 CH3_ 23 ILE CD 84 0 15.035 ; qtot 2 + 185 C_ 23 ILE C 85 0.45 12.011 ; qtot 2.45 + 186 O_ 23 ILE O 85 -0.45 15.9994 ; qtot 2 +; residue 24 GLY_ rtp GLY q 0.0 + 187 N_ 24 GLY N 86 -0.31 14.0067 ; qtot 1.69 + 188 H_ 24 GLY H 86 0.31 1.008 ; qtot 2 + 189 CH2_ 24 GLY CA 87 0 14.027 ; qtot 2 + 190 C_ 24 GLY C 88 0.45 12.011 ; qtot 2.45 + 191 O_ 24 GLY O 88 -0.45 15.9994 ; qtot 2 +; residue 25 LEU_ rtp LEU q 0.0 + 192 N_ 25 LEU N 89 -0.31 14.0067 ; qtot 1.69 + 193 H_ 25 LEU H 89 0.31 1.008 ; qtot 2 + 194 CH1_ 25 LEU CA 90 0 13.019 ; qtot 2 + 195 CH2_ 25 LEU CB 90 0 14.027 ; qtot 2 + 196 CH1_ 25 LEU CG 91 0 13.019 ; qtot 2 + 197 CH3_ 25 LEU CD1 91 0 15.035 ; qtot 2 + 198 CH3_ 25 LEU CD2 91 0 15.035 ; qtot 2 + 199 C_ 25 LEU C 92 0.45 12.011 ; qtot 2.45 + 200 O_ 25 LEU O 92 -0.45 15.9994 ; qtot 2 +; residue 26 PHE_ rtp PHE q 0.0 + 201 N_ 26 PHE N 93 -0.31 14.0067 ; qtot 1.69 + 202 H_ 26 PHE H 93 0.31 1.008 ; qtot 2 + 203 CH1_ 26 PHE CA 94 0 13.019 ; qtot 2 + 204 CH2_ 26 PHE CB 94 0 14.027 ; qtot 2 + 205 C_ 26 PHE CG 94 0 12.011 ; qtot 2 + 206 C_ 26 PHE CD1 95 -0.14 12.011 ; qtot 1.86 + 207 HC_ 26 PHE HD1 95 0.14 1.008 ; qtot 2 + 208 C_ 26 PHE CD2 96 -0.14 12.011 ; qtot 1.86 + 209 HC_ 26 PHE HD2 96 0.14 1.008 ; qtot 2 + 210 C_ 26 PHE CE1 97 -0.14 12.011 ; qtot 1.86 + 211 HC_ 26 PHE HE1 97 0.14 1.008 ; qtot 2 + 212 C_ 26 PHE CE2 98 -0.14 12.011 ; qtot 1.86 + 213 HC_ 26 PHE HE2 98 0.14 1.008 ; qtot 2 + 214 C_ 26 PHE CZ 99 -0.14 12.011 ; qtot 1.86 + 215 HC_ 26 PHE HZ 99 0.14 1.008 ; qtot 2 + 216 C_ 26 PHE C 100 0.45 12.011 ; qtot 2.45 + 217 O_ 26 PHE O 100 -0.45 15.9994 ; qtot 2 +; residue 27 MET_ rtp MET q 0.0 + 218 N_ 27 MET N 101 -0.31 14.0067 ; qtot 1.69 + 219 H_ 27 MET H 101 0.31 1.008 ; qtot 2 + 220 CH1_ 27 MET CA 102 0 13.019 ; qtot 2 + 221 CH2_ 27 MET CB 102 0 14.027 ; qtot 2 + 222 CH2_ 27 MET CG 103 0.241 14.027 ; qtot 2.241 + 223 S_ 27 MET SD 103 -0.482 32.06 ; qtot 1.759 + 224 CH3_ 27 MET CE 103 0.241 15.035 ; qtot 2 + 225 C_ 27 MET C 104 0.45 12.011 ; qtot 2.45 + 226 O_ 27 MET O 104 -0.45 15.9994 ; qtot 2 +; residue 28 ARG_ rtp ARG q +1.0 + 227 N_ 28 ARG N 105 -0.31 14.0067 ; qtot 1.69 + 228 H_ 28 ARG H 105 0.31 1.008 ; qtot 2 + 229 CH1_ 28 ARG CA 106 0 13.019 ; qtot 2 + 230 CH2_ 28 ARG CB 106 0 14.027 ; qtot 2 + 231 CH2_ 28 ARG CG 106 0 14.027 ; qtot 2 + 232 CH2_ 28 ARG CD 107 0.09 14.027 ; qtot 2.09 + 233 NE_ 28 ARG NE 107 -0.11 14.0067 ; qtot 1.98 + 234 H_ 28 ARG HE 107 0.24 1.008 ; qtot 2.22 + 235 C_ 28 ARG CZ 107 0.34 12.011 ; qtot 2.56 + 236 NZ_ 28 ARG NH1 107 -0.26 14.0067 ; qtot 2.3 + 237 H_ 28 ARG HH11 107 0.24 1.008 ; qtot 2.54 + 238 H_ 28 ARG HH12 107 0.24 1.008 ; qtot 2.78 + 239 NZ_ 28 ARG NH2 107 -0.26 14.0067 ; qtot 2.52 + 240 H_ 28 ARG HH21 107 0.24 1.008 ; qtot 2.76 + 241 H_ 28 ARG HH22 107 0.24 1.008 ; qtot 3 + 242 C_ 28 ARG C 108 0.45 12.011 ; qtot 3.45 + 243 O_ 28 ARG O 108 -0.45 15.9994 ; qtot 3 +; residue 29 ARG_ rtp ARG q +1.0 + 244 N_ 29 ARG N 109 -0.31 14.0067 ; qtot 2.69 + 245 H_ 29 ARG H 109 0.31 1.008 ; qtot 3 + 246 CH1_ 29 ARG CA 110 0 13.019 ; qtot 3 + 247 CH2_ 29 ARG CB 110 0 14.027 ; qtot 3 + 248 CH2_ 29 ARG CG 110 0 14.027 ; qtot 3 + 249 CH2_ 29 ARG CD 111 0.09 14.027 ; qtot 3.09 + 250 NE_ 29 ARG NE 111 -0.11 14.0067 ; qtot 2.98 + 251 H_ 29 ARG HE 111 0.24 1.008 ; qtot 3.22 + 252 C_ 29 ARG CZ 111 0.34 12.011 ; qtot 3.56 + 253 NZ_ 29 ARG NH1 111 -0.26 14.0067 ; qtot 3.3 + 254 H_ 29 ARG HH11 111 0.24 1.008 ; qtot 3.54 + 255 H_ 29 ARG HH12 111 0.24 1.008 ; qtot 3.78 + 256 NZ_ 29 ARG NH2 111 -0.26 14.0067 ; qtot 3.52 + 257 H_ 29 ARG HH21 111 0.24 1.008 ; qtot 3.76 + 258 H_ 29 ARG HH22 111 0.24 1.008 ; qtot 4 + 259 C_ 29 ARG C 112 0.45 12.011 ; qtot 4.45 + 260 O_ 29 ARG O 112 -0.45 15.9994 ; qtot 4 +; residue 30 ARG_ rtp ARG q 0.0 + 261 N_ 30 ARG N 113 -0.31 14.0067 ; qtot 3.69 + 262 H_ 30 ARG H 113 0.31 1.008 ; qtot 4 + 263 CH1_ 30 ARG CA 114 0 13.019 ; qtot 4 + 264 CH2_ 30 ARG CB 114 0 14.027 ; qtot 4 + 265 CH2_ 30 ARG CG 114 0 14.027 ; qtot 4 + 266 CH2_ 30 ARG CD 115 0.09 14.027 ; qtot 4.09 + 267 NE_ 30 ARG NE 115 -0.11 14.0067 ; qtot 3.98 + 268 H_ 30 ARG HE 115 0.24 1.008 ; qtot 4.22 + 269 C_ 30 ARG CZ 115 0.34 12.011 ; qtot 4.56 + 270 NZ_ 30 ARG NH1 115 -0.26 14.0067 ; qtot 4.3 + 271 H_ 30 ARG HH11 115 0.24 1.008 ; qtot 4.54 + 272 H_ 30 ARG HH12 115 0.24 1.008 ; qtot 4.78 + 273 NZ_ 30 ARG NH2 115 -0.26 14.0067 ; qtot 4.52 + 274 H_ 30 ARG HH21 115 0.24 1.008 ; qtot 4.76 + 275 H_ 30 ARG HH22 115 0.24 1.008 ; qtot 5 + 276 C_ 30 ARG C 116 0.27 12.011 ; qtot 5.27 + 277 OM_ 30 ARG O1 116 -0.635 15.9994 ; qtot 4.635 + 278 OM_ 30 ARG O2 116 -0.635 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 1.1800e+07 + 16 17 2 0.1000 1.8700e+07 + 16 18 2 0.1470 8.7100e+06 + 18 19 2 0.1530 7.1500e+06 + 18 23 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 19 21 2 0.1530 7.1500e+06 + 20 22 2 0.1530 7.1500e+06 + 23 24 2 0.1230 1.6600e+07 + 23 25 2 0.1330 1.1800e+07 + 25 26 2 0.1470 8.7100e+06 + 25 29 2 0.1470 8.7100e+06 + 26 27 2 0.1530 7.1500e+06 + 26 30 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1330 1.1800e+07 + 32 33 2 0.1000 1.8700e+07 + 32 34 2 0.1470 8.7100e+06 + 34 35 2 0.1530 7.1500e+06 + 34 38 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1000 1.5700e+07 + 38 39 2 0.1230 1.6600e+07 + 38 40 2 0.1330 1.1800e+07 + 40 41 2 0.1000 1.8700e+07 + 40 42 2 0.1470 8.7100e+06 + 42 43 2 0.1530 7.1500e+06 + 42 47 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 43 45 2 0.1530 7.1500e+06 + 44 46 2 0.1530 7.1500e+06 + 47 48 2 0.1230 1.6600e+07 + 47 49 2 0.1330 1.1800e+07 + 49 50 2 0.1000 1.8700e+07 + 49 51 2 0.1470 8.7100e+06 + 51 52 2 0.1530 7.1500e+06 + 51 53 2 0.1530 7.1500e+06 + 53 54 2 0.1230 1.6600e+07 + 53 55 2 0.1330 1.1800e+07 + 55 56 2 0.1000 1.8700e+07 + 55 57 2 0.1470 8.7100e+06 + 57 58 2 0.1530 7.1500e+06 + 57 62 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 61 2 0.1530 7.1500e+06 + 59 60 2 0.1000 1.5700e+07 + 62 63 2 0.1230 1.6600e+07 + 62 64 2 0.1330 1.1800e+07 + 64 65 2 0.1000 1.8700e+07 + 64 66 2 0.1470 8.7100e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1230 1.6600e+07 + 67 69 2 0.1330 1.1800e+07 + 69 70 2 0.1000 1.8700e+07 + 69 71 2 0.1470 8.7100e+06 + 71 72 2 0.1530 7.1500e+06 + 71 76 2 0.1530 7.1500e+06 + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1830 5.6200e+06 + 74 75 2 0.1780 5.9400e+06 + 76 77 2 0.1230 1.6600e+07 + 76 78 2 0.1330 1.1800e+07 + 78 79 2 0.1000 1.8700e+07 + 78 80 2 0.1470 8.7100e+06 + 80 81 2 0.1530 7.1500e+06 + 80 84 2 0.1530 7.1500e+06 + 81 82 2 0.1530 7.1500e+06 + 81 83 2 0.1530 7.1500e+06 + 84 85 2 0.1230 1.6600e+07 + 84 86 2 0.1330 1.1800e+07 + 86 87 2 0.1000 1.8700e+07 + 86 88 2 0.1470 8.7100e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1230 1.6600e+07 + 89 91 2 0.1330 1.1800e+07 + 91 92 2 0.1000 1.8700e+07 + 91 93 2 0.1470 8.7100e+06 + 93 94 2 0.1530 7.1500e+06 + 93 95 2 0.1530 7.1500e+06 + 95 96 2 0.1230 1.6600e+07 + 95 97 2 0.1330 1.1800e+07 + 97 98 2 0.1000 1.8700e+07 + 97 99 2 0.1470 8.7100e+06 + 99 100 2 0.1530 7.1500e+06 + 99 104 2 0.1530 7.1500e+06 + 100 101 2 0.1530 7.1500e+06 + 101 102 2 0.1530 7.1500e+06 + 101 103 2 0.1530 7.1500e+06 + 104 105 2 0.1230 1.6600e+07 + 104 106 2 0.1330 1.1800e+07 + 106 107 2 0.1000 1.8700e+07 + 106 108 2 0.1470 8.7100e+06 + 108 109 2 0.1530 7.1500e+06 + 108 113 2 0.1530 7.1500e+06 + 109 110 2 0.1530 7.1500e+06 + 110 111 2 0.1530 7.1500e+06 + 110 112 2 0.1530 7.1500e+06 + 113 114 2 0.1230 1.6600e+07 + 113 115 2 0.1330 1.1800e+07 + 115 116 2 0.1000 1.8700e+07 + 115 117 2 0.1470 8.7100e+06 + 117 118 2 0.1530 7.1500e+06 + 117 122 2 0.1530 7.1500e+06 + 118 119 2 0.1530 7.1500e+06 + 119 120 2 0.1530 7.1500e+06 + 119 121 2 0.1530 7.1500e+06 + 122 123 2 0.1230 1.6600e+07 + 122 124 2 0.1330 1.1800e+07 + 124 125 2 0.1000 1.8700e+07 + 124 126 2 0.1470 8.7100e+06 + 126 127 2 0.1530 7.1500e+06 + 126 131 2 0.1530 7.1500e+06 + 127 128 2 0.1530 7.1500e+06 + 128 129 2 0.1530 7.1500e+06 + 128 130 2 0.1530 7.1500e+06 + 131 132 2 0.1230 1.6600e+07 + 131 133 2 0.1330 1.1800e+07 + 133 134 2 0.1000 1.8700e+07 + 133 135 2 0.1470 8.7100e+06 + 135 136 2 0.1530 7.1500e+06 + 135 140 2 0.1530 7.1500e+06 + 136 137 2 0.1530 7.1500e+06 + 137 138 2 0.1530 7.1500e+06 + 137 139 2 0.1530 7.1500e+06 + 140 141 2 0.1230 1.6600e+07 + 140 142 2 0.1330 1.1800e+07 + 142 143 2 0.1000 1.8700e+07 + 142 144 2 0.1470 8.7100e+06 + 144 145 2 0.1530 7.1500e+06 + 144 148 2 0.1530 7.1500e+06 + 145 146 2 0.1530 7.1500e+06 + 145 147 2 0.1530 7.1500e+06 + 148 149 2 0.1230 1.6600e+07 + 148 150 2 0.1330 1.1800e+07 + 150 151 2 0.1000 1.8700e+07 + 150 152 2 0.1470 8.7100e+06 + 152 153 2 0.1530 7.1500e+06 + 152 156 2 0.1530 7.1500e+06 + 153 154 2 0.1530 7.1500e+06 + 153 155 2 0.1530 7.1500e+06 + 156 157 2 0.1230 1.6600e+07 + 156 158 2 0.1330 1.1800e+07 + 158 159 2 0.1000 1.8700e+07 + 158 160 2 0.1470 8.7100e+06 + 160 161 2 0.1530 7.1500e+06 + 160 162 2 0.1530 7.1500e+06 + 162 163 2 0.1230 1.6600e+07 + 162 164 2 0.1330 1.1800e+07 + 164 165 2 0.1000 1.8700e+07 + 164 166 2 0.1470 8.7100e+06 + 166 167 2 0.1530 7.1500e+06 + 166 171 2 0.1530 7.1500e+06 + 167 168 2 0.1530 7.1500e+06 + 168 169 2 0.1530 7.1500e+06 + 168 170 2 0.1530 7.1500e+06 + 171 172 2 0.1230 1.6600e+07 + 171 173 2 0.1330 1.1800e+07 + 173 174 2 0.1000 1.8700e+07 + 173 175 2 0.1470 8.7100e+06 + 175 176 2 0.1530 7.1500e+06 + 176 177 2 0.1230 1.6600e+07 + 176 178 2 0.1330 1.1800e+07 + 178 179 2 0.1000 1.8700e+07 + 178 180 2 0.1470 8.7100e+06 + 180 181 2 0.1530 7.1500e+06 + 180 185 2 0.1530 7.1500e+06 + 181 182 2 0.1530 7.1500e+06 + 181 183 2 0.1530 7.1500e+06 + 182 184 2 0.1530 7.1500e+06 + 185 186 2 0.1230 1.6600e+07 + 185 187 2 0.1330 1.1800e+07 + 187 188 2 0.1000 1.8700e+07 + 187 189 2 0.1470 8.7100e+06 + 189 190 2 0.1530 7.1500e+06 + 190 191 2 0.1230 1.6600e+07 + 190 192 2 0.1330 1.1800e+07 + 192 193 2 0.1000 1.8700e+07 + 192 194 2 0.1470 8.7100e+06 + 194 195 2 0.1530 7.1500e+06 + 194 199 2 0.1530 7.1500e+06 + 195 196 2 0.1530 7.1500e+06 + 196 197 2 0.1530 7.1500e+06 + 196 198 2 0.1530 7.1500e+06 + 199 200 2 0.1230 1.6600e+07 + 199 201 2 0.1330 1.1800e+07 + 201 202 2 0.1000 1.8700e+07 + 201 203 2 0.1470 8.7100e+06 + 203 204 2 0.1530 7.1500e+06 + 203 216 2 0.1530 7.1500e+06 + 204 205 2 0.1530 7.1500e+06 + 205 206 2 0.1390 1.0800e+07 + 205 208 2 0.1390 1.0800e+07 + 206 207 2 0.1090 1.2300e+07 + 206 210 2 0.1390 1.0800e+07 + 208 209 2 0.1090 1.2300e+07 + 208 212 2 0.1390 1.0800e+07 + 210 211 2 0.1090 1.2300e+07 + 210 214 2 0.1390 1.0800e+07 + 212 213 2 0.1090 1.2300e+07 + 212 214 2 0.1390 1.0800e+07 + 214 215 2 0.1090 1.2300e+07 + 216 217 2 0.1230 1.6600e+07 + 216 218 2 0.1330 1.1800e+07 + 218 219 2 0.1000 1.8700e+07 + 218 220 2 0.1470 8.7100e+06 + 220 221 2 0.1530 7.1500e+06 + 220 225 2 0.1530 7.1500e+06 + 221 222 2 0.1530 7.1500e+06 + 222 223 2 0.1830 5.6200e+06 + 223 224 2 0.1780 5.9400e+06 + 225 226 2 0.1230 1.6600e+07 + 225 227 2 0.1330 1.1800e+07 + 227 228 2 0.1000 1.8700e+07 + 227 229 2 0.1470 8.7100e+06 + 229 230 2 0.1530 7.1500e+06 + 229 242 2 0.1530 7.1500e+06 + 230 231 2 0.1530 7.1500e+06 + 231 232 2 0.1530 7.1500e+06 + 232 233 2 0.1470 8.7100e+06 + 233 234 2 0.1000 1.8700e+07 + 233 235 2 0.1340 1.0500e+07 + 235 236 2 0.1340 1.0500e+07 + 235 239 2 0.1340 1.0500e+07 + 236 237 2 0.1000 1.8700e+07 + 236 238 2 0.1000 1.8700e+07 + 239 240 2 0.1000 1.8700e+07 + 239 241 2 0.1000 1.8700e+07 + 242 243 2 0.1230 1.6600e+07 + 242 244 2 0.1330 1.1800e+07 + 244 245 2 0.1000 1.8700e+07 + 244 246 2 0.1470 8.7100e+06 + 246 247 2 0.1530 7.1500e+06 + 246 259 2 0.1530 7.1500e+06 + 247 248 2 0.1530 7.1500e+06 + 248 249 2 0.1530 7.1500e+06 + 249 250 2 0.1470 8.7100e+06 + 250 251 2 0.1000 1.8700e+07 + 250 252 2 0.1340 1.0500e+07 + 252 253 2 0.1340 1.0500e+07 + 252 256 2 0.1340 1.0500e+07 + 253 254 2 0.1000 1.8700e+07 + 253 255 2 0.1000 1.8700e+07 + 256 257 2 0.1000 1.8700e+07 + 256 258 2 0.1000 1.8700e+07 + 259 260 2 0.1230 1.6600e+07 + 259 261 2 0.1330 1.1800e+07 + 261 262 2 0.1000 1.8700e+07 + 261 263 2 0.1470 8.7100e+06 + 263 264 2 0.1530 7.1500e+06 + 263 276 2 0.1530 7.1500e+06 + 264 265 2 0.1530 7.1500e+06 + 265 266 2 0.1530 7.1500e+06 + 266 267 2 0.1470 8.7100e+06 + 267 268 2 0.1000 1.8700e+07 + 267 269 2 0.1340 1.0500e+07 + 269 270 2 0.1340 1.0500e+07 + 269 273 2 0.1340 1.0500e+07 + 270 271 2 0.1000 1.8700e+07 + 270 272 2 0.1000 1.8700e+07 + 273 274 2 0.1000 1.8700e+07 + 273 275 2 0.1000 1.8700e+07 + 276 277 2 0.1250 1.3400e+07 + 276 278 2 0.1250 1.3400e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 1 15 1 + 1 16 1 + 2 6 1 + 2 14 1 + 3 6 1 + 3 14 1 + 4 6 1 + 4 14 1 + 5 8 1 + 5 17 1 + 5 18 1 + 6 9 1 + 6 15 1 + 6 16 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 12 1 + 8 13 1 + 14 19 1 + 14 23 1 + 15 17 1 + 15 18 1 + 16 20 1 + 16 21 1 + 16 24 1 + 16 25 1 + 17 19 1 + 17 23 1 + 18 22 1 + 18 26 1 + 18 29 1 + 19 24 1 + 19 25 1 + 20 23 1 + 21 22 1 + 21 23 1 + 23 27 1 + 23 28 1 + 23 30 1 + 24 26 1 + 24 29 1 + 25 31 1 + 25 32 1 + 26 33 1 + 26 34 1 + 27 31 1 + 27 32 1 + 28 30 1 + 29 30 1 + 30 35 1 + 30 38 1 + 31 33 1 + 31 34 1 + 32 36 1 + 32 39 1 + 32 40 1 + 33 35 1 + 33 38 1 + 34 37 1 + 34 41 1 + 34 42 1 + 35 39 1 + 35 40 1 + 36 38 1 + 38 43 1 + 38 47 1 + 39 41 1 + 39 42 1 + 40 44 1 + 40 45 1 + 40 48 1 + 40 49 1 + 41 43 1 + 41 47 1 + 42 46 1 + 42 50 1 + 42 51 1 + 43 48 1 + 43 49 1 + 44 47 1 + 45 46 1 + 45 47 1 + 47 52 1 + 47 53 1 + 48 50 1 + 48 51 1 + 49 54 1 + 49 55 1 + 50 52 1 + 50 53 1 + 51 56 1 + 51 57 1 + 52 54 1 + 52 55 1 + 53 58 1 + 53 62 1 + 54 56 1 + 54 57 1 + 55 59 1 + 55 61 1 + 55 63 1 + 55 64 1 + 56 58 1 + 56 62 1 + 57 60 1 + 57 65 1 + 57 66 1 + 58 63 1 + 58 64 1 + 59 62 1 + 60 61 1 + 61 62 1 + 62 67 1 + 63 65 1 + 63 66 1 + 64 68 1 + 64 69 1 + 65 67 1 + 66 70 1 + 66 71 1 + 67 72 1 + 67 76 1 + 68 70 1 + 68 71 1 + 69 73 1 + 69 77 1 + 69 78 1 + 70 72 1 + 70 76 1 + 71 74 1 + 71 79 1 + 71 80 1 + 72 75 1 + 72 77 1 + 72 78 1 + 73 76 1 + 76 81 1 + 76 84 1 + 77 79 1 + 77 80 1 + 78 82 1 + 78 83 1 + 78 85 1 + 78 86 1 + 79 81 1 + 79 84 1 + 80 87 1 + 80 88 1 + 81 85 1 + 81 86 1 + 82 84 1 + 83 84 1 + 84 89 1 + 85 87 1 + 85 88 1 + 86 90 1 + 86 91 1 + 87 89 1 + 88 92 1 + 88 93 1 + 89 94 1 + 89 95 1 + 90 92 1 + 90 93 1 + 91 96 1 + 91 97 1 + 92 94 1 + 92 95 1 + 93 98 1 + 93 99 1 + 94 96 1 + 94 97 1 + 95 100 1 + 95 104 1 + 96 98 1 + 96 99 1 + 97 101 1 + 97 105 1 + 97 106 1 + 98 100 1 + 98 104 1 + 99 102 1 + 99 103 1 + 99 107 1 + 99 108 1 + 100 105 1 + 100 106 1 + 101 104 1 + 104 109 1 + 104 113 1 + 105 107 1 + 105 108 1 + 106 110 1 + 106 114 1 + 106 115 1 + 107 109 1 + 107 113 1 + 108 111 1 + 108 112 1 + 108 116 1 + 108 117 1 + 109 114 1 + 109 115 1 + 110 113 1 + 113 118 1 + 113 122 1 + 114 116 1 + 114 117 1 + 115 119 1 + 115 123 1 + 115 124 1 + 116 118 1 + 116 122 1 + 117 120 1 + 117 121 1 + 117 125 1 + 117 126 1 + 118 123 1 + 118 124 1 + 119 122 1 + 122 127 1 + 122 131 1 + 123 125 1 + 123 126 1 + 124 128 1 + 124 132 1 + 124 133 1 + 125 127 1 + 125 131 1 + 126 129 1 + 126 130 1 + 126 134 1 + 126 135 1 + 127 132 1 + 127 133 1 + 128 131 1 + 131 136 1 + 131 140 1 + 132 134 1 + 132 135 1 + 133 137 1 + 133 141 1 + 133 142 1 + 134 136 1 + 134 140 1 + 135 138 1 + 135 139 1 + 135 143 1 + 135 144 1 + 136 141 1 + 136 142 1 + 137 140 1 + 140 145 1 + 140 148 1 + 141 143 1 + 141 144 1 + 142 146 1 + 142 147 1 + 142 149 1 + 142 150 1 + 143 145 1 + 143 148 1 + 144 151 1 + 144 152 1 + 145 149 1 + 145 150 1 + 146 148 1 + 147 148 1 + 148 153 1 + 148 156 1 + 149 151 1 + 149 152 1 + 150 154 1 + 150 155 1 + 150 157 1 + 150 158 1 + 151 153 1 + 151 156 1 + 152 159 1 + 152 160 1 + 153 157 1 + 153 158 1 + 154 156 1 + 155 156 1 + 156 161 1 + 156 162 1 + 157 159 1 + 157 160 1 + 158 163 1 + 158 164 1 + 159 161 1 + 159 162 1 + 160 165 1 + 160 166 1 + 161 163 1 + 161 164 1 + 162 167 1 + 162 171 1 + 163 165 1 + 163 166 1 + 164 168 1 + 164 172 1 + 164 173 1 + 165 167 1 + 165 171 1 + 166 169 1 + 166 170 1 + 166 174 1 + 166 175 1 + 167 172 1 + 167 173 1 + 168 171 1 + 171 176 1 + 172 174 1 + 172 175 1 + 173 177 1 + 173 178 1 + 174 176 1 + 175 179 1 + 175 180 1 + 176 181 1 + 176 185 1 + 177 179 1 + 177 180 1 + 178 182 1 + 178 183 1 + 178 186 1 + 178 187 1 + 179 181 1 + 179 185 1 + 180 184 1 + 180 188 1 + 180 189 1 + 181 186 1 + 181 187 1 + 182 185 1 + 183 184 1 + 183 185 1 + 185 190 1 + 186 188 1 + 186 189 1 + 187 191 1 + 187 192 1 + 188 190 1 + 189 193 1 + 189 194 1 + 190 195 1 + 190 199 1 + 191 193 1 + 191 194 1 + 192 196 1 + 192 200 1 + 192 201 1 + 193 195 1 + 193 199 1 + 194 197 1 + 194 198 1 + 194 202 1 + 194 203 1 + 195 200 1 + 195 201 1 + 196 199 1 + 199 204 1 + 199 216 1 + 200 202 1 + 200 203 1 + 201 205 1 + 201 217 1 + 201 218 1 + 202 204 1 + 202 216 1 + 203 206 1 + 203 208 1 + 203 219 1 + 203 220 1 + 204 217 1 + 204 218 1 + 205 216 1 + 216 221 1 + 216 225 1 + 217 219 1 + 217 220 1 + 218 222 1 + 218 226 1 + 218 227 1 + 219 221 1 + 219 225 1 + 220 223 1 + 220 228 1 + 220 229 1 + 221 224 1 + 221 226 1 + 221 227 1 + 222 225 1 + 225 230 1 + 225 242 1 + 226 228 1 + 226 229 1 + 227 231 1 + 227 243 1 + 227 244 1 + 228 230 1 + 228 242 1 + 229 232 1 + 229 245 1 + 229 246 1 + 230 233 1 + 230 243 1 + 230 244 1 + 231 234 1 + 231 235 1 + 231 242 1 + 232 236 1 + 232 239 1 + 233 237 1 + 233 238 1 + 233 240 1 + 233 241 1 + 234 236 1 + 234 239 1 + 236 240 1 + 236 241 1 + 237 239 1 + 238 239 1 + 242 247 1 + 242 259 1 + 243 245 1 + 243 246 1 + 244 248 1 + 244 260 1 + 244 261 1 + 245 247 1 + 245 259 1 + 246 249 1 + 246 262 1 + 246 263 1 + 247 250 1 + 247 260 1 + 247 261 1 + 248 251 1 + 248 252 1 + 248 259 1 + 249 253 1 + 249 256 1 + 250 254 1 + 250 255 1 + 250 257 1 + 250 258 1 + 251 253 1 + 251 256 1 + 253 257 1 + 253 258 1 + 254 256 1 + 255 256 1 + 259 264 1 + 259 276 1 + 260 262 1 + 260 263 1 + 261 265 1 + 261 277 1 + 261 278 1 + 262 264 1 + 262 276 1 + 263 266 1 + 264 267 1 + 264 277 1 + 264 278 1 + 265 268 1 + 265 269 1 + 265 276 1 + 266 270 1 + 266 273 1 + 267 271 1 + 267 272 1 + 267 274 1 + 267 275 1 + 268 270 1 + 268 273 1 + 270 274 1 + 270 275 1 + 271 273 1 + 272 273 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 3 2 109.50 380.00 + 2 1 4 2 109.50 380.00 + 2 1 5 2 109.50 425.00 + 3 1 4 2 109.50 380.00 + 3 1 5 2 109.50 425.00 + 4 1 5 2 109.50 425.00 + 1 5 6 2 109.50 520.00 + 1 5 14 2 109.50 520.00 + 6 5 14 2 109.50 520.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 109.50 425.00 + 9 10 12 2 109.50 425.00 + 9 10 13 2 109.50 425.00 + 11 10 12 2 109.50 380.00 + 11 10 13 2 109.50 380.00 + 12 10 13 2 109.50 380.00 + 5 14 15 2 121.00 685.00 + 5 14 16 2 115.00 610.00 + 15 14 16 2 124.00 730.00 + 14 16 17 2 123.00 415.00 + 14 16 18 2 122.00 700.00 + 17 16 18 2 115.00 460.00 + 16 18 19 2 109.50 520.00 + 16 18 23 2 109.50 520.00 + 19 18 23 2 109.50 520.00 + 18 19 20 2 111.00 530.00 + 18 19 21 2 111.00 530.00 + 20 19 21 2 111.00 530.00 + 19 20 22 2 111.00 530.00 + 18 23 24 2 121.00 685.00 + 18 23 25 2 115.00 610.00 + 24 23 25 2 124.00 730.00 + 23 25 26 2 122.00 700.00 + 23 25 29 2 122.00 700.00 + 26 25 29 2 116.00 620.00 + 25 26 27 2 109.50 520.00 + 25 26 30 2 109.50 520.00 + 27 26 30 2 109.50 520.00 + 26 27 28 2 109.50 520.00 + 27 28 29 2 109.50 520.00 + 25 29 28 2 109.50 520.00 + 26 30 31 2 121.00 685.00 + 26 30 32 2 115.00 610.00 + 31 30 32 2 124.00 730.00 + 30 32 33 2 123.00 415.00 + 30 32 34 2 122.00 700.00 + 33 32 34 2 115.00 460.00 + 32 34 35 2 109.50 520.00 + 32 34 38 2 109.50 520.00 + 35 34 38 2 109.50 520.00 + 34 35 36 2 109.50 520.00 + 35 36 37 2 109.50 450.00 + 34 38 39 2 121.00 685.00 + 34 38 40 2 115.00 610.00 + 39 38 40 2 124.00 730.00 + 38 40 41 2 123.00 415.00 + 38 40 42 2 122.00 700.00 + 41 40 42 2 115.00 460.00 + 40 42 43 2 109.50 520.00 + 40 42 47 2 109.50 520.00 + 43 42 47 2 109.50 520.00 + 42 43 44 2 111.00 530.00 + 42 43 45 2 111.00 530.00 + 44 43 45 2 111.00 530.00 + 43 44 46 2 111.00 530.00 + 42 47 48 2 121.00 685.00 + 42 47 49 2 115.00 610.00 + 48 47 49 2 124.00 730.00 + 47 49 50 2 123.00 415.00 + 47 49 51 2 122.00 700.00 + 50 49 51 2 115.00 460.00 + 49 51 52 2 109.50 520.00 + 49 51 53 2 109.50 520.00 + 52 51 53 2 109.50 520.00 + 51 53 54 2 121.00 685.00 + 51 53 55 2 115.00 610.00 + 54 53 55 2 124.00 730.00 + 53 55 56 2 123.00 415.00 + 53 55 57 2 122.00 700.00 + 56 55 57 2 115.00 460.00 + 55 57 58 2 109.50 520.00 + 55 57 62 2 109.50 520.00 + 58 57 62 2 109.50 520.00 + 57 58 59 2 109.50 520.00 + 57 58 61 2 111.00 530.00 + 59 58 61 2 111.00 530.00 + 58 59 60 2 109.50 450.00 + 57 62 63 2 121.00 685.00 + 57 62 64 2 115.00 610.00 + 63 62 64 2 124.00 730.00 + 62 64 65 2 123.00 415.00 + 62 64 66 2 122.00 700.00 + 65 64 66 2 115.00 460.00 + 64 66 67 2 109.50 520.00 + 66 67 68 2 121.00 685.00 + 66 67 69 2 115.00 610.00 + 68 67 69 2 124.00 730.00 + 67 69 70 2 123.00 415.00 + 67 69 71 2 122.00 700.00 + 70 69 71 2 115.00 460.00 + 69 71 72 2 109.50 520.00 + 69 71 76 2 109.50 520.00 + 72 71 76 2 109.50 520.00 + 71 72 73 2 111.00 530.00 + 72 73 74 2 113.00 545.00 + 73 74 75 2 100.00 475.00 + 71 76 77 2 121.00 685.00 + 71 76 78 2 115.00 610.00 + 77 76 78 2 124.00 730.00 + 76 78 79 2 123.00 415.00 + 76 78 80 2 122.00 700.00 + 79 78 80 2 115.00 460.00 + 78 80 81 2 109.50 520.00 + 78 80 84 2 109.50 520.00 + 81 80 84 2 109.50 520.00 + 80 81 82 2 111.00 530.00 + 80 81 83 2 111.00 530.00 + 82 81 83 2 111.00 530.00 + 80 84 85 2 121.00 685.00 + 80 84 86 2 115.00 610.00 + 85 84 86 2 124.00 730.00 + 84 86 87 2 123.00 415.00 + 84 86 88 2 122.00 700.00 + 87 86 88 2 115.00 460.00 + 86 88 89 2 109.50 520.00 + 88 89 90 2 121.00 685.00 + 88 89 91 2 115.00 610.00 + 90 89 91 2 124.00 730.00 + 89 91 92 2 123.00 415.00 + 89 91 93 2 122.00 700.00 + 92 91 93 2 115.00 460.00 + 91 93 94 2 109.50 520.00 + 91 93 95 2 109.50 520.00 + 94 93 95 2 109.50 520.00 + 93 95 96 2 121.00 685.00 + 93 95 97 2 115.00 610.00 + 96 95 97 2 124.00 730.00 + 95 97 98 2 123.00 415.00 + 95 97 99 2 122.00 700.00 + 98 97 99 2 115.00 460.00 + 97 99 100 2 109.50 520.00 + 97 99 104 2 109.50 520.00 + 100 99 104 2 109.50 520.00 + 99 100 101 2 111.00 530.00 + 100 101 102 2 111.00 530.00 + 100 101 103 2 111.00 530.00 + 102 101 103 2 111.00 530.00 + 99 104 105 2 121.00 685.00 + 99 104 106 2 115.00 610.00 + 105 104 106 2 124.00 730.00 + 104 106 107 2 123.00 415.00 + 104 106 108 2 122.00 700.00 + 107 106 108 2 115.00 460.00 + 106 108 109 2 109.50 520.00 + 106 108 113 2 109.50 520.00 + 109 108 113 2 109.50 520.00 + 108 109 110 2 111.00 530.00 + 109 110 111 2 111.00 530.00 + 109 110 112 2 111.00 530.00 + 111 110 112 2 111.00 530.00 + 108 113 114 2 121.00 685.00 + 108 113 115 2 115.00 610.00 + 114 113 115 2 124.00 730.00 + 113 115 116 2 123.00 415.00 + 113 115 117 2 122.00 700.00 + 116 115 117 2 115.00 460.00 + 115 117 118 2 109.50 520.00 + 115 117 122 2 109.50 520.00 + 118 117 122 2 109.50 520.00 + 117 118 119 2 111.00 530.00 + 118 119 120 2 111.00 530.00 + 118 119 121 2 111.00 530.00 + 120 119 121 2 111.00 530.00 + 117 122 123 2 121.00 685.00 + 117 122 124 2 115.00 610.00 + 123 122 124 2 124.00 730.00 + 122 124 125 2 123.00 415.00 + 122 124 126 2 122.00 700.00 + 125 124 126 2 115.00 460.00 + 124 126 127 2 109.50 520.00 + 124 126 131 2 109.50 520.00 + 127 126 131 2 109.50 520.00 + 126 127 128 2 111.00 530.00 + 127 128 129 2 111.00 530.00 + 127 128 130 2 111.00 530.00 + 129 128 130 2 111.00 530.00 + 126 131 132 2 121.00 685.00 + 126 131 133 2 115.00 610.00 + 132 131 133 2 124.00 730.00 + 131 133 134 2 123.00 415.00 + 131 133 135 2 122.00 700.00 + 134 133 135 2 115.00 460.00 + 133 135 136 2 109.50 520.00 + 133 135 140 2 109.50 520.00 + 136 135 140 2 109.50 520.00 + 135 136 137 2 111.00 530.00 + 136 137 138 2 111.00 530.00 + 136 137 139 2 111.00 530.00 + 138 137 139 2 111.00 530.00 + 135 140 141 2 121.00 685.00 + 135 140 142 2 115.00 610.00 + 141 140 142 2 124.00 730.00 + 140 142 143 2 123.00 415.00 + 140 142 144 2 122.00 700.00 + 143 142 144 2 115.00 460.00 + 142 144 145 2 109.50 520.00 + 142 144 148 2 109.50 520.00 + 145 144 148 2 109.50 520.00 + 144 145 146 2 111.00 530.00 + 144 145 147 2 111.00 530.00 + 146 145 147 2 111.00 530.00 + 144 148 149 2 121.00 685.00 + 144 148 150 2 115.00 610.00 + 149 148 150 2 124.00 730.00 + 148 150 151 2 123.00 415.00 + 148 150 152 2 122.00 700.00 + 151 150 152 2 115.00 460.00 + 150 152 153 2 109.50 520.00 + 150 152 156 2 109.50 520.00 + 153 152 156 2 109.50 520.00 + 152 153 154 2 111.00 530.00 + 152 153 155 2 111.00 530.00 + 154 153 155 2 111.00 530.00 + 152 156 157 2 121.00 685.00 + 152 156 158 2 115.00 610.00 + 157 156 158 2 124.00 730.00 + 156 158 159 2 123.00 415.00 + 156 158 160 2 122.00 700.00 + 159 158 160 2 115.00 460.00 + 158 160 161 2 109.50 520.00 + 158 160 162 2 109.50 520.00 + 161 160 162 2 109.50 520.00 + 160 162 163 2 121.00 685.00 + 160 162 164 2 115.00 610.00 + 163 162 164 2 124.00 730.00 + 162 164 165 2 123.00 415.00 + 162 164 166 2 122.00 700.00 + 165 164 166 2 115.00 460.00 + 164 166 167 2 109.50 520.00 + 164 166 171 2 109.50 520.00 + 167 166 171 2 109.50 520.00 + 166 167 168 2 111.00 530.00 + 167 168 169 2 111.00 530.00 + 167 168 170 2 111.00 530.00 + 169 168 170 2 111.00 530.00 + 166 171 172 2 121.00 685.00 + 166 171 173 2 115.00 610.00 + 172 171 173 2 124.00 730.00 + 171 173 174 2 123.00 415.00 + 171 173 175 2 122.00 700.00 + 174 173 175 2 115.00 460.00 + 173 175 176 2 109.50 520.00 + 175 176 177 2 121.00 685.00 + 175 176 178 2 115.00 610.00 + 177 176 178 2 124.00 730.00 + 176 178 179 2 123.00 415.00 + 176 178 180 2 122.00 700.00 + 179 178 180 2 115.00 460.00 + 178 180 181 2 109.50 520.00 + 178 180 185 2 109.50 520.00 + 181 180 185 2 109.50 520.00 + 180 181 182 2 111.00 530.00 + 180 181 183 2 111.00 530.00 + 182 181 183 2 111.00 530.00 + 181 182 184 2 111.00 530.00 + 180 185 186 2 121.00 685.00 + 180 185 187 2 115.00 610.00 + 186 185 187 2 124.00 730.00 + 185 187 188 2 123.00 415.00 + 185 187 189 2 122.00 700.00 + 188 187 189 2 115.00 460.00 + 187 189 190 2 109.50 520.00 + 189 190 191 2 121.00 685.00 + 189 190 192 2 115.00 610.00 + 191 190 192 2 124.00 730.00 + 190 192 193 2 123.00 415.00 + 190 192 194 2 122.00 700.00 + 193 192 194 2 115.00 460.00 + 192 194 195 2 109.50 520.00 + 192 194 199 2 109.50 520.00 + 195 194 199 2 109.50 520.00 + 194 195 196 2 111.00 530.00 + 195 196 197 2 111.00 530.00 + 195 196 198 2 111.00 530.00 + 197 196 198 2 111.00 530.00 + 194 199 200 2 121.00 685.00 + 194 199 201 2 115.00 610.00 + 200 199 201 2 124.00 730.00 + 199 201 202 2 123.00 415.00 + 199 201 203 2 122.00 700.00 + 202 201 203 2 115.00 460.00 + 201 203 204 2 109.50 520.00 + 201 203 216 2 109.50 520.00 + 204 203 216 2 109.50 520.00 + 203 204 205 2 111.00 530.00 + 204 205 206 2 120.00 560.00 + 204 205 208 2 120.00 560.00 + 206 205 208 2 120.00 560.00 + 205 206 207 2 120.00 505.00 + 205 206 210 2 120.00 560.00 + 207 206 210 2 120.00 505.00 + 205 208 209 2 120.00 505.00 + 205 208 212 2 120.00 560.00 + 209 208 212 2 120.00 505.00 + 206 210 211 2 120.00 505.00 + 206 210 214 2 120.00 560.00 + 211 210 214 2 120.00 505.00 + 208 212 213 2 120.00 505.00 + 208 212 214 2 120.00 560.00 + 213 212 214 2 120.00 505.00 + 210 214 212 2 120.00 560.00 + 210 214 215 2 120.00 505.00 + 212 214 215 2 120.00 505.00 + 203 216 217 2 121.00 685.00 + 203 216 218 2 115.00 610.00 + 217 216 218 2 124.00 730.00 + 216 218 219 2 123.00 415.00 + 216 218 220 2 122.00 700.00 + 219 218 220 2 115.00 460.00 + 218 220 221 2 109.50 520.00 + 218 220 225 2 109.50 520.00 + 221 220 225 2 109.50 520.00 + 220 221 222 2 111.00 530.00 + 221 222 223 2 113.00 545.00 + 222 223 224 2 100.00 475.00 + 220 225 226 2 121.00 685.00 + 220 225 227 2 115.00 610.00 + 226 225 227 2 124.00 730.00 + 225 227 228 2 123.00 415.00 + 225 227 229 2 122.00 700.00 + 228 227 229 2 115.00 460.00 + 227 229 230 2 109.50 520.00 + 227 229 242 2 109.50 520.00 + 230 229 242 2 109.50 520.00 + 229 230 231 2 111.00 530.00 + 230 231 232 2 111.00 530.00 + 231 232 233 2 109.50 520.00 + 232 233 234 2 116.00 465.00 + 232 233 235 2 124.00 730.00 + 234 233 235 2 120.00 390.00 + 233 235 236 2 120.00 670.00 + 233 235 239 2 120.00 670.00 + 236 235 239 2 120.00 670.00 + 235 236 237 2 120.00 390.00 + 235 236 238 2 120.00 390.00 + 237 236 238 2 120.00 445.00 + 235 239 240 2 120.00 390.00 + 235 239 241 2 120.00 390.00 + 240 239 241 2 120.00 445.00 + 229 242 243 2 121.00 685.00 + 229 242 244 2 115.00 610.00 + 243 242 244 2 124.00 730.00 + 242 244 245 2 123.00 415.00 + 242 244 246 2 122.00 700.00 + 245 244 246 2 115.00 460.00 + 244 246 247 2 109.50 520.00 + 244 246 259 2 109.50 520.00 + 247 246 259 2 109.50 520.00 + 246 247 248 2 111.00 530.00 + 247 248 249 2 111.00 530.00 + 248 249 250 2 109.50 520.00 + 249 250 251 2 116.00 465.00 + 249 250 252 2 124.00 730.00 + 251 250 252 2 120.00 390.00 + 250 252 253 2 120.00 670.00 + 250 252 256 2 120.00 670.00 + 253 252 256 2 120.00 670.00 + 252 253 254 2 120.00 390.00 + 252 253 255 2 120.00 390.00 + 254 253 255 2 120.00 445.00 + 252 256 257 2 120.00 390.00 + 252 256 258 2 120.00 390.00 + 257 256 258 2 120.00 445.00 + 246 259 260 2 121.00 685.00 + 246 259 261 2 115.00 610.00 + 260 259 261 2 124.00 730.00 + 259 261 262 2 123.00 415.00 + 259 261 263 2 122.00 700.00 + 262 261 263 2 115.00 460.00 + 261 263 264 2 109.50 520.00 + 261 263 276 2 109.50 520.00 + 264 263 276 2 109.50 520.00 + 263 264 265 2 111.00 530.00 + 264 265 266 2 111.00 530.00 + 265 266 267 2 109.50 520.00 + 266 267 268 2 116.00 465.00 + 266 267 269 2 124.00 730.00 + 268 267 269 2 120.00 390.00 + 267 269 270 2 120.00 670.00 + 267 269 273 2 120.00 670.00 + 270 269 273 2 120.00 670.00 + 269 270 271 2 120.00 390.00 + 269 270 272 2 120.00 390.00 + 271 270 272 2 120.00 445.00 + 269 273 274 2 120.00 390.00 + 269 273 275 2 120.00 390.00 + 274 273 275 2 120.00 445.00 + 263 276 277 2 117.00 635.00 + 263 276 278 2 117.00 635.00 + 277 276 278 2 126.00 770.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 2 1 5 14 1 0.000 3.77 3 + 1 5 6 7 1 0.000 5.92 3 + 1 5 14 16 1 0.000 1.0 6 + 5 6 7 8 1 0.000 5.92 3 + 6 7 8 9 1 0.000 5.92 3 + 7 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 3.77 3 + 5 14 16 18 1 180.000 33.5 2 + 14 16 18 23 1 180.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 16 18 23 25 1 0.000 1.0 6 + 18 19 20 22 1 0.000 5.92 3 + 18 23 25 26 1 180.000 33.5 2 + 23 25 26 30 1 180.000 1.0 6 + 26 25 29 28 1 180.000 1.0 6 + 25 26 27 28 1 0.000 5.92 3 + 25 26 30 32 1 0.000 1.0 6 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 25 1 0.000 5.92 3 + 26 30 32 34 1 180.000 33.5 2 + 30 32 34 38 1 180.000 1.0 6 + 32 34 35 36 1 0.000 5.92 3 + 32 34 38 40 1 0.000 1.0 6 + 34 35 36 37 1 0.000 1.26 3 + 34 38 40 42 1 180.000 33.5 2 + 38 40 42 47 1 180.000 1.0 6 + 40 42 43 44 1 0.000 5.92 3 + 40 42 47 49 1 0.000 1.0 6 + 42 43 44 46 1 0.000 5.92 3 + 42 47 49 51 1 180.000 33.5 2 + 47 49 51 53 1 180.000 1.0 6 + 49 51 53 55 1 0.000 1.0 6 + 51 53 55 57 1 180.000 33.5 2 + 53 55 57 62 1 180.000 1.0 6 + 55 57 58 59 1 0.000 5.92 3 + 55 57 62 64 1 0.000 1.0 6 + 57 58 59 60 1 0.000 1.26 3 + 57 62 64 66 1 180.000 33.5 2 + 62 64 66 67 1 180.000 1.0 6 + 64 66 67 69 1 0.000 1.0 6 + 66 67 69 71 1 180.000 33.5 2 + 67 69 71 76 1 180.000 1.0 6 + 69 71 72 73 1 0.000 5.92 3 + 69 71 76 78 1 0.000 1.0 6 + 71 72 73 74 1 0.000 5.92 3 + 72 73 74 75 1 0.000 2.93 3 + 71 76 78 80 1 180.000 33.5 2 + 76 78 80 84 1 180.000 1.0 6 + 78 80 81 82 1 0.000 5.92 3 + 78 80 84 86 1 0.000 1.0 6 + 80 84 86 88 1 180.000 33.5 2 + 84 86 88 89 1 180.000 1.0 6 + 86 88 89 91 1 0.000 1.0 6 + 88 89 91 93 1 180.000 33.5 2 + 89 91 93 95 1 180.000 1.0 6 + 91 93 95 97 1 0.000 1.0 6 + 93 95 97 99 1 180.000 33.5 2 + 95 97 99 104 1 180.000 1.0 6 + 97 99 100 101 1 0.000 5.92 3 + 97 99 104 106 1 0.000 1.0 6 + 99 100 101 102 1 0.000 5.92 3 + 99 104 106 108 1 180.000 33.5 2 + 104 106 108 113 1 180.000 1.0 6 + 106 108 109 110 1 0.000 5.92 3 + 106 108 113 115 1 0.000 1.0 6 + 108 109 110 111 1 0.000 5.92 3 + 108 113 115 117 1 180.000 33.5 2 + 113 115 117 122 1 180.000 1.0 6 + 115 117 118 119 1 0.000 5.92 3 + 115 117 122 124 1 0.000 1.0 6 + 117 118 119 120 1 0.000 5.92 3 + 117 122 124 126 1 180.000 33.5 2 + 122 124 126 131 1 180.000 1.0 6 + 124 126 127 128 1 0.000 5.92 3 + 124 126 131 133 1 0.000 1.0 6 + 126 127 128 129 1 0.000 5.92 3 + 126 131 133 135 1 180.000 33.5 2 + 131 133 135 140 1 180.000 1.0 6 + 133 135 136 137 1 0.000 5.92 3 + 133 135 140 142 1 0.000 1.0 6 + 135 136 137 138 1 0.000 5.92 3 + 135 140 142 144 1 180.000 33.5 2 + 140 142 144 148 1 180.000 1.0 6 + 142 144 145 146 1 0.000 5.92 3 + 142 144 148 150 1 0.000 1.0 6 + 144 148 150 152 1 180.000 33.5 2 + 148 150 152 156 1 180.000 1.0 6 + 150 152 153 154 1 0.000 5.92 3 + 150 152 156 158 1 0.000 1.0 6 + 152 156 158 160 1 180.000 33.5 2 + 156 158 160 162 1 180.000 1.0 6 + 158 160 162 164 1 0.000 1.0 6 + 160 162 164 166 1 180.000 33.5 2 + 162 164 166 171 1 180.000 1.0 6 + 164 166 167 168 1 0.000 5.92 3 + 164 166 171 173 1 0.000 1.0 6 + 166 167 168 169 1 0.000 5.92 3 + 166 171 173 175 1 180.000 33.5 2 + 171 173 175 176 1 180.000 1.0 6 + 173 175 176 178 1 0.000 1.0 6 + 175 176 178 180 1 180.000 33.5 2 + 176 178 180 185 1 180.000 1.0 6 + 178 180 181 182 1 0.000 5.92 3 + 178 180 185 187 1 0.000 1.0 6 + 180 181 182 184 1 0.000 5.92 3 + 180 185 187 189 1 180.000 33.5 2 + 185 187 189 190 1 180.000 1.0 6 + 187 189 190 192 1 0.000 1.0 6 + 189 190 192 194 1 180.000 33.5 2 + 190 192 194 199 1 180.000 1.0 6 + 192 194 195 196 1 0.000 5.92 3 + 192 194 199 201 1 0.000 1.0 6 + 194 195 196 197 1 0.000 5.92 3 + 194 199 201 203 1 180.000 33.5 2 + 199 201 203 216 1 180.000 1.0 6 + 201 203 204 205 1 0.000 5.92 3 + 201 203 216 218 1 0.000 1.0 6 + 203 204 205 206 1 0.000 1.0 6 + 203 216 218 220 1 180.000 33.5 2 + 216 218 220 225 1 180.000 1.0 6 + 218 220 221 222 1 0.000 5.92 3 + 218 220 225 227 1 0.000 1.0 6 + 220 221 222 223 1 0.000 5.92 3 + 221 222 223 224 1 0.000 2.93 3 + 220 225 227 229 1 180.000 33.5 2 + 225 227 229 242 1 180.000 1.0 6 + 227 229 230 231 1 0.000 5.92 3 + 227 229 242 244 1 0.000 1.0 6 + 229 230 231 232 1 0.000 5.92 3 + 230 231 232 233 1 0.000 5.92 3 + 231 232 233 235 1 180.000 1.0 6 + 232 233 235 236 1 180.000 33.5 2 + 233 235 236 237 1 180.000 33.5 2 + 233 235 239 240 1 180.000 33.5 2 + 229 242 244 246 1 180.000 33.5 2 + 242 244 246 259 1 180.000 1.0 6 + 244 246 247 248 1 0.000 5.92 3 + 244 246 259 261 1 0.000 1.0 6 + 246 247 248 249 1 0.000 5.92 3 + 247 248 249 250 1 0.000 5.92 3 + 248 249 250 252 1 180.000 1.0 6 + 249 250 252 253 1 180.000 33.5 2 + 250 252 253 254 1 180.000 33.5 2 + 250 252 256 257 1 180.000 33.5 2 + 246 259 261 263 1 180.000 33.5 2 + 259 261 263 276 1 180.000 1.0 6 + 261 263 264 265 1 0.000 5.92 3 + 261 263 276 278 1 0.000 1.0 6 + 263 264 265 266 1 0.000 5.92 3 + 264 265 266 267 1 0.000 5.92 3 + 265 266 267 269 1 180.000 1.0 6 + 266 267 269 270 1 180.000 33.5 2 + 267 269 270 271 1 180.000 33.5 2 + 267 269 273 274 1 180.000 33.5 2 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 5 1 14 6 2 35.26439 334.84617 + 14 5 16 15 2 0.0 167.42309 + 16 14 18 17 2 0.0 167.42309 + 18 16 23 19 2 35.26439 334.84617 + 18 21 20 19 2 35.26439 334.84617 + 23 18 25 24 2 0.0 167.42309 + 25 23 26 29 2 0.0 167.42309 + 26 25 30 27 2 35.26439 334.84617 + 30 26 32 31 2 0.0 167.42309 + 32 30 34 33 2 0.0 167.42309 + 34 32 38 35 2 35.26439 334.84617 + 38 34 40 39 2 0.0 167.42309 + 40 38 42 41 2 0.0 167.42309 + 42 40 47 43 2 35.26439 334.84617 + 42 45 44 43 2 35.26439 334.84617 + 47 42 49 48 2 0.0 167.42309 + 49 47 51 50 2 0.0 167.42309 + 51 49 53 52 2 35.26439 334.84617 + 53 51 55 54 2 0.0 167.42309 + 55 53 57 56 2 0.0 167.42309 + 57 55 62 58 2 35.26439 334.84617 + 57 61 59 58 2 35.26439 334.84617 + 62 57 64 63 2 0.0 167.42309 + 64 62 66 65 2 0.0 167.42309 + 67 66 69 68 2 0.0 167.42309 + 69 67 71 70 2 0.0 167.42309 + 71 69 76 72 2 35.26439 334.84617 + 76 71 78 77 2 0.0 167.42309 + 78 76 80 79 2 0.0 167.42309 + 80 78 84 81 2 35.26439 334.84617 + 80 82 83 81 2 35.26439 334.84617 + 84 80 86 85 2 0.0 167.42309 + 86 84 88 87 2 0.0 167.42309 + 89 88 91 90 2 0.0 167.42309 + 91 89 93 92 2 0.0 167.42309 + 93 91 95 94 2 35.26439 334.84617 + 95 93 97 96 2 0.0 167.42309 + 97 95 99 98 2 0.0 167.42309 + 99 97 104 100 2 35.26439 334.84617 + 100 102 103 101 2 35.26439 334.84617 + 104 99 106 105 2 0.0 167.42309 + 106 104 108 107 2 0.0 167.42309 + 108 106 113 109 2 35.26439 334.84617 + 109 111 112 110 2 35.26439 334.84617 + 113 108 115 114 2 0.0 167.42309 + 115 113 117 116 2 0.0 167.42309 + 117 115 122 118 2 35.26439 334.84617 + 118 120 121 119 2 35.26439 334.84617 + 122 117 124 123 2 0.0 167.42309 + 124 122 126 125 2 0.0 167.42309 + 126 124 131 127 2 35.26439 334.84617 + 127 129 130 128 2 35.26439 334.84617 + 131 126 133 132 2 0.0 167.42309 + 133 131 135 134 2 0.0 167.42309 + 135 133 140 136 2 35.26439 334.84617 + 136 138 139 137 2 35.26439 334.84617 + 140 135 142 141 2 0.0 167.42309 + 142 140 144 143 2 0.0 167.42309 + 144 142 148 145 2 35.26439 334.84617 + 144 146 147 145 2 35.26439 334.84617 + 148 144 150 149 2 0.0 167.42309 + 150 148 152 151 2 0.0 167.42309 + 152 150 156 153 2 35.26439 334.84617 + 152 154 155 153 2 35.26439 334.84617 + 156 152 158 157 2 0.0 167.42309 + 158 156 160 159 2 0.0 167.42309 + 160 158 162 161 2 35.26439 334.84617 + 162 160 164 163 2 0.0 167.42309 + 164 162 166 165 2 0.0 167.42309 + 166 164 171 167 2 35.26439 334.84617 + 167 169 170 168 2 35.26439 334.84617 + 171 166 173 172 2 0.0 167.42309 + 173 171 175 174 2 0.0 167.42309 + 176 175 178 177 2 0.0 167.42309 + 178 176 180 179 2 0.0 167.42309 + 180 178 185 181 2 35.26439 334.84617 + 180 183 182 181 2 35.26439 334.84617 + 185 180 187 186 2 0.0 167.42309 + 187 185 189 188 2 0.0 167.42309 + 190 189 192 191 2 0.0 167.42309 + 192 190 194 193 2 0.0 167.42309 + 194 192 199 195 2 35.26439 334.84617 + 195 197 198 196 2 35.26439 334.84617 + 199 194 201 200 2 0.0 167.42309 + 201 199 203 202 2 0.0 167.42309 + 203 201 216 204 2 35.26439 334.84617 + 204 208 206 205 2 0.0 167.42309 + 205 206 210 214 2 0.0 167.42309 + 205 208 212 214 2 0.0 167.42309 + 206 205 210 207 2 0.0 167.42309 + 206 205 208 212 2 0.0 167.42309 + 206 210 214 212 2 0.0 167.42309 + 208 205 212 209 2 0.0 167.42309 + 208 205 206 210 2 0.0 167.42309 + 208 212 214 210 2 0.0 167.42309 + 210 214 206 211 2 0.0 167.42309 + 212 214 208 213 2 0.0 167.42309 + 214 210 212 215 2 0.0 167.42309 + 216 203 218 217 2 0.0 167.42309 + 218 216 220 219 2 0.0 167.42309 + 220 218 225 221 2 35.26439 334.84617 + 225 220 227 226 2 0.0 167.42309 + 227 225 229 228 2 0.0 167.42309 + 229 227 242 230 2 35.26439 334.84617 + 233 232 235 234 2 0.0 167.42309 + 233 239 236 235 2 0.0 167.42309 + 235 238 237 236 2 0.0 167.42309 + 235 241 240 239 2 0.0 167.42309 + 242 229 244 243 2 0.0 167.42309 + 244 242 246 245 2 0.0 167.42309 + 246 244 259 247 2 35.26439 334.84617 + 250 249 252 251 2 0.0 167.42309 + 250 256 253 252 2 0.0 167.42309 + 252 255 254 253 2 0.0 167.42309 + 252 258 257 256 2 0.0 167.42309 + 259 246 261 260 2 0.0 167.42309 + 261 259 263 262 2 0.0 167.42309 + 263 261 276 264 2 35.26439 334.84617 + 267 266 269 268 2 0.0 167.42309 + 267 273 270 269 2 0.0 167.42309 + 269 272 271 270 2 0.0 167.42309 + 269 275 274 273 2 0.0 167.42309 + 276 263 278 277 2 0.0 167.42309 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + +; +; File 'protein_Protein_chain_B.itp' was generated +; By user: linc2910 (12395) +; On host: indy +; At date: Wed Jan 14 16:59:50 2015 +; +; This is a include topology file +; +; It was generated using program: +; pdb2gmx - VERSION 4.6.2 +; +; Command line was: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/pdb2gmx -f protein_box.pdb -o p2g.pdb -p protein.top -ff gromos53a6 -water spc +; +; Force field data was read from: +; /sbcb/packages/opt/Linux_x86_64//gromacs/4.6.2/bin/../share/gromacs/top +; +; Note: +; This might be a non-standard force field location. When you use this topology, the +; force field must either be present in the current directory, or the location +; specified in the GMXLIB path variable or with the 'include' mdp file option. +; + +[ moleculetype ] +; Name nrexcl +Protein_chain_B 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 31 LYS rtp LYSH q +2.0 + 1 NL_ 31 LYS N 1 0.129 14.0067 ; qtot 0.129 + 2 H_ 31 LYS H1 1 0.248 1.008 ; qtot 0.377 + 3 H_ 31 LYS H2 1 0.248 1.008 ; qtot 0.625 + 4 H_ 31 LYS H3 1 0.248 1.008 ; qtot 0.873 + 5 CH1_ 31 LYS CA 2 0.127 13.019 ; qtot 1 + 6 CH2_ 31 LYS CB 2 0 14.027 ; qtot 1 + 7 CH2_ 31 LYS CG 3 0 14.027 ; qtot 1 + 8 CH2_ 31 LYS CD 3 0 14.027 ; qtot 1 + 9 CH2_ 31 LYS CE 4 0.127 14.027 ; qtot 1.127 + 10 NL_ 31 LYS NZ 4 0.129 14.0067 ; qtot 1.256 + 11 H_ 31 LYS HZ1 4 0.248 1.008 ; qtot 1.504 + 12 H_ 31 LYS HZ2 4 0.248 1.008 ; qtot 1.752 + 13 H_ 31 LYS HZ3 4 0.248 1.008 ; qtot 2 + 14 C_ 31 LYS C 5 0.45 12.011 ; qtot 2.45 + 15 O_ 31 LYS O 5 -0.45 15.9994 ; qtot 2 +; residue 32 ILE_ rtp ILE q 0.0 + 16 N_ 32 ILE N 6 -0.31 14.0067 ; qtot 1.69 + 17 H_ 32 ILE H 6 0.31 1.008 ; qtot 2 + 18 CH1_ 32 ILE CA 7 0 13.019 ; qtot 2 + 19 CH1_ 32 ILE CB 8 0 13.019 ; qtot 2 + 20 CH2_ 32 ILE CG1 8 0 14.027 ; qtot 2 + 21 CH3_ 32 ILE CG2 8 0 15.035 ; qtot 2 + 22 CH3_ 32 ILE CD 8 0 15.035 ; qtot 2 + 23 C_ 32 ILE C 9 0.45 12.011 ; qtot 2.45 + 24 O_ 32 ILE O 9 -0.45 15.9994 ; qtot 2 +; residue 33 PRO_ rtp PRO q 0.0 + 25 N_ 33 PRO N 10 0 14.0067 ; qtot 2 + 26 CH1_ 33 PRO CA 11 0 13.019 ; qtot 2 + 27 CH2r_ 33 PRO CB 11 0 14.027 ; qtot 2 + 28 CH2r_ 33 PRO CG 12 0 14.027 ; qtot 2 + 29 CH2r_ 33 PRO CD 12 0 14.027 ; qtot 2 + 30 C_ 33 PRO C 13 0.45 12.011 ; qtot 2.45 + 31 O_ 33 PRO O 13 -0.45 15.9994 ; qtot 2 +; residue 34 SER_ rtp SER q 0.0 + 32 N_ 34 SER N 14 -0.31 14.0067 ; qtot 1.69 + 33 H_ 34 SER H 14 0.31 1.008 ; qtot 2 + 34 CH1_ 34 SER CA 15 0 13.019 ; qtot 2 + 35 CH2_ 34 SER CB 16 0.266 14.027 ; qtot 2.266 + 36 OA_ 34 SER OG 16 -0.674 15.9994 ; qtot 1.592 + 37 H_ 34 SER HG 16 0.408 1.008 ; qtot 2 + 38 C_ 34 SER C 17 0.45 12.011 ; qtot 2.45 + 39 O_ 34 SER O 17 -0.45 15.9994 ; qtot 2 +; residue 35 ILE_ rtp ILE q 0.0 + 40 N_ 35 ILE N 18 -0.31 14.0067 ; qtot 1.69 + 41 H_ 35 ILE H 18 0.31 1.008 ; qtot 2 + 42 CH1_ 35 ILE CA 19 0 13.019 ; qtot 2 + 43 CH1_ 35 ILE CB 20 0 13.019 ; qtot 2 + 44 CH2_ 35 ILE CG1 20 0 14.027 ; qtot 2 + 45 CH3_ 35 ILE CG2 20 0 15.035 ; qtot 2 + 46 CH3_ 35 ILE CD 20 0 15.035 ; qtot 2 + 47 C_ 35 ILE C 21 0.45 12.011 ; qtot 2.45 + 48 O_ 35 ILE O 21 -0.45 15.9994 ; qtot 2 +; residue 36 ALA_ rtp ALA q 0.0 + 49 N_ 36 ALA N 22 -0.31 14.0067 ; qtot 1.69 + 50 H_ 36 ALA H 22 0.31 1.008 ; qtot 2 + 51 CH1_ 36 ALA CA 23 0 13.019 ; qtot 2 + 52 CH3_ 36 ALA CB 23 0 15.035 ; qtot 2 + 53 C_ 36 ALA C 24 0.45 12.011 ; qtot 2.45 + 54 O_ 36 ALA O 24 -0.45 15.9994 ; qtot 2 +; residue 37 THR_ rtp THR q 0.0 + 55 N_ 37 THR N 25 -0.31 14.0067 ; qtot 1.69 + 56 H_ 37 THR H 25 0.31 1.008 ; qtot 2 + 57 CH1_ 37 THR CA 26 0 13.019 ; qtot 2 + 58 CH1_ 37 THR CB 27 0.266 13.019 ; qtot 2.266 + 59 OA_ 37 THR OG1 27 -0.674 15.9994 ; qtot 1.592 + 60 H_ 37 THR HG1 27 0.408 1.008 ; qtot 2 + 61 CH3_ 37 THR CG2 28 0 15.035 ; qtot 2 + 62 C_ 37 THR C 29 0.45 12.011 ; qtot 2.45 + 63 O_ 37 THR O 29 -0.45 15.9994 ; qtot 2 +; residue 38 GLY_ rtp GLY q 0.0 + 64 N_ 38 GLY N 30 -0.31 14.0067 ; qtot 1.69 + 65 H_ 38 GLY H 30 0.31 1.008 ; qtot 2 + 66 CH2_ 38 GLY CA 31 0 14.027 ; qtot 2 + 67 C_ 38 GLY C 32 0.45 12.011 ; qtot 2.45 + 68 O_ 38 GLY O 32 -0.45 15.9994 ; qtot 2 +; residue 39 MET_ rtp MET q 0.0 + 69 N_ 39 MET N 33 -0.31 14.0067 ; qtot 1.69 + 70 H_ 39 MET H 33 0.31 1.008 ; qtot 2 + 71 CH1_ 39 MET CA 34 0 13.019 ; qtot 2 + 72 CH2_ 39 MET CB 34 0 14.027 ; qtot 2 + 73 CH2_ 39 MET CG 35 0.241 14.027 ; qtot 2.241 + 74 S_ 39 MET SD 35 -0.482 32.06 ; qtot 1.759 + 75 CH3_ 39 MET CE 35 0.241 15.035 ; qtot 2 + 76 C_ 39 MET C 36 0.45 12.011 ; qtot 2.45 + 77 O_ 39 MET O 36 -0.45 15.9994 ; qtot 2 +; residue 40 VAL_ rtp VAL q 0.0 + 78 N_ 40 VAL N 37 -0.31 14.0067 ; qtot 1.69 + 79 H_ 40 VAL H 37 0.31 1.008 ; qtot 2 + 80 CH1_ 40 VAL CA 38 0 13.019 ; qtot 2 + 81 CH1_ 40 VAL CB 38 0 13.019 ; qtot 2 + 82 CH3_ 40 VAL CG1 38 0 15.035 ; qtot 2 + 83 CH3_ 40 VAL CG2 38 0 15.035 ; qtot 2 + 84 C_ 40 VAL C 39 0.45 12.011 ; qtot 2.45 + 85 O_ 40 VAL O 39 -0.45 15.9994 ; qtot 2 +; residue 41 GLY_ rtp GLY q 0.0 + 86 N_ 41 GLY N 40 -0.31 14.0067 ; qtot 1.69 + 87 H_ 41 GLY H 40 0.31 1.008 ; qtot 2 + 88 CH2_ 41 GLY CA 41 0 14.027 ; qtot 2 + 89 C_ 41 GLY C 42 0.45 12.011 ; qtot 2.45 + 90 O_ 41 GLY O 42 -0.45 15.9994 ; qtot 2 +; residue 42 ALA_ rtp ALA q 0.0 + 91 N_ 42 ALA N 43 -0.31 14.0067 ; qtot 1.69 + 92 H_ 42 ALA H 43 0.31 1.008 ; qtot 2 + 93 CH1_ 42 ALA CA 44 0 13.019 ; qtot 2 + 94 CH3_ 42 ALA CB 44 0 15.035 ; qtot 2 + 95 C_ 42 ALA C 45 0.45 12.011 ; qtot 2.45 + 96 O_ 42 ALA O 45 -0.45 15.9994 ; qtot 2 +; residue 43 LEU_ rtp LEU q 0.0 + 97 N_ 43 LEU N 46 -0.31 14.0067 ; qtot 1.69 + 98 H_ 43 LEU H 46 0.31 1.008 ; qtot 2 + 99 CH1_ 43 LEU CA 47 0 13.019 ; qtot 2 + 100 CH2_ 43 LEU CB 47 0 14.027 ; qtot 2 + 101 CH1_ 43 LEU CG 48 0 13.019 ; qtot 2 + 102 CH3_ 43 LEU CD1 48 0 15.035 ; qtot 2 + 103 CH3_ 43 LEU CD2 48 0 15.035 ; qtot 2 + 104 C_ 43 LEU C 49 0.45 12.011 ; qtot 2.45 + 105 O_ 43 LEU O 49 -0.45 15.9994 ; qtot 2 +; residue 44 LEU_ rtp LEU q 0.0 + 106 N_ 44 LEU N 50 -0.31 14.0067 ; qtot 1.69 + 107 H_ 44 LEU H 50 0.31 1.008 ; qtot 2 + 108 CH1_ 44 LEU CA 51 0 13.019 ; qtot 2 + 109 CH2_ 44 LEU CB 51 0 14.027 ; qtot 2 + 110 CH1_ 44 LEU CG 52 0 13.019 ; qtot 2 + 111 CH3_ 44 LEU CD1 52 0 15.035 ; qtot 2 + 112 CH3_ 44 LEU CD2 52 0 15.035 ; qtot 2 + 113 C_ 44 LEU C 53 0.45 12.011 ; qtot 2.45 + 114 O_ 44 LEU O 53 -0.45 15.9994 ; qtot 2 +; residue 45 LEU_ rtp LEU q 0.0 + 115 N_ 45 LEU N 54 -0.31 14.0067 ; qtot 1.69 + 116 H_ 45 LEU H 54 0.31 1.008 ; qtot 2 + 117 CH1_ 45 LEU CA 55 0 13.019 ; qtot 2 + 118 CH2_ 45 LEU CB 55 0 14.027 ; qtot 2 + 119 CH1_ 45 LEU CG 56 0 13.019 ; qtot 2 + 120 CH3_ 45 LEU CD1 56 0 15.035 ; qtot 2 + 121 CH3_ 45 LEU CD2 56 0 15.035 ; qtot 2 + 122 C_ 45 LEU C 57 0.45 12.011 ; qtot 2.45 + 123 O_ 45 LEU O 57 -0.45 15.9994 ; qtot 2 +; residue 46 LEU_ rtp LEU q 0.0 + 124 N_ 46 LEU N 58 -0.31 14.0067 ; qtot 1.69 + 125 H_ 46 LEU H 58 0.31 1.008 ; qtot 2 + 126 CH1_ 46 LEU CA 59 0 13.019 ; qtot 2 + 127 CH2_ 46 LEU CB 59 0 14.027 ; qtot 2 + 128 CH1_ 46 LEU CG 60 0 13.019 ; qtot 2 + 129 CH3_ 46 LEU CD1 60 0 15.035 ; qtot 2 + 130 CH3_ 46 LEU CD2 60 0 15.035 ; qtot 2 + 131 C_ 46 LEU C 61 0.45 12.011 ; qtot 2.45 + 132 O_ 46 LEU O 61 -0.45 15.9994 ; qtot 2 +; residue 47 LEU_ rtp LEU q 0.0 + 133 N_ 47 LEU N 62 -0.31 14.0067 ; qtot 1.69 + 134 H_ 47 LEU H 62 0.31 1.008 ; qtot 2 + 135 CH1_ 47 LEU CA 63 0 13.019 ; qtot 2 + 136 CH2_ 47 LEU CB 63 0 14.027 ; qtot 2 + 137 CH1_ 47 LEU CG 64 0 13.019 ; qtot 2 + 138 CH3_ 47 LEU CD1 64 0 15.035 ; qtot 2 + 139 CH3_ 47 LEU CD2 64 0 15.035 ; qtot 2 + 140 C_ 47 LEU C 65 0.45 12.011 ; qtot 2.45 + 141 O_ 47 LEU O 65 -0.45 15.9994 ; qtot 2 +; residue 48 VAL_ rtp VAL q 0.0 + 142 N_ 48 VAL N 66 -0.31 14.0067 ; qtot 1.69 + 143 H_ 48 VAL H 66 0.31 1.008 ; qtot 2 + 144 CH1_ 48 VAL CA 67 0 13.019 ; qtot 2 + 145 CH1_ 48 VAL CB 67 0 13.019 ; qtot 2 + 146 CH3_ 48 VAL CG1 67 0 15.035 ; qtot 2 + 147 CH3_ 48 VAL CG2 67 0 15.035 ; qtot 2 + 148 C_ 48 VAL C 68 0.45 12.011 ; qtot 2.45 + 149 O_ 48 VAL O 68 -0.45 15.9994 ; qtot 2 +; residue 49 VAL_ rtp VAL q 0.0 + 150 N_ 49 VAL N 69 -0.31 14.0067 ; qtot 1.69 + 151 H_ 49 VAL H 69 0.31 1.008 ; qtot 2 + 152 CH1_ 49 VAL CA 70 0 13.019 ; qtot 2 + 153 CH1_ 49 VAL CB 70 0 13.019 ; qtot 2 + 154 CH3_ 49 VAL CG1 70 0 15.035 ; qtot 2 + 155 CH3_ 49 VAL CG2 70 0 15.035 ; qtot 2 + 156 C_ 49 VAL C 71 0.45 12.011 ; qtot 2.45 + 157 O_ 49 VAL O 71 -0.45 15.9994 ; qtot 2 +; residue 50 ALA_ rtp ALA q 0.0 + 158 N_ 50 ALA N 72 -0.31 14.0067 ; qtot 1.69 + 159 H_ 50 ALA H 72 0.31 1.008 ; qtot 2 + 160 CH1_ 50 ALA CA 73 0 13.019 ; qtot 2 + 161 CH3_ 50 ALA CB 73 0 15.035 ; qtot 2 + 162 C_ 50 ALA C 74 0.45 12.011 ; qtot 2.45 + 163 O_ 50 ALA O 74 -0.45 15.9994 ; qtot 2 +; residue 51 LEU_ rtp LEU q 0.0 + 164 N_ 51 LEU N 75 -0.31 14.0067 ; qtot 1.69 + 165 H_ 51 LEU H 75 0.31 1.008 ; qtot 2 + 166 CH1_ 51 LEU CA 76 0 13.019 ; qtot 2 + 167 CH2_ 51 LEU CB 76 0 14.027 ; qtot 2 + 168 CH1_ 51 LEU CG 77 0 13.019 ; qtot 2 + 169 CH3_ 51 LEU CD1 77 0 15.035 ; qtot 2 + 170 CH3_ 51 LEU CD2 77 0 15.035 ; qtot 2 + 171 C_ 51 LEU C 78 0.45 12.011 ; qtot 2.45 + 172 O_ 51 LEU O 78 -0.45 15.9994 ; qtot 2 +; residue 52 GLY_ rtp GLY q 0.0 + 173 N_ 52 GLY N 79 -0.31 14.0067 ; qtot 1.69 + 174 H_ 52 GLY H 79 0.31 1.008 ; qtot 2 + 175 CH2_ 52 GLY CA 80 0 14.027 ; qtot 2 + 176 C_ 52 GLY C 81 0.45 12.011 ; qtot 2.45 + 177 O_ 52 GLY O 81 -0.45 15.9994 ; qtot 2 +; residue 53 ILE_ rtp ILE q 0.0 + 178 N_ 53 ILE N 82 -0.31 14.0067 ; qtot 1.69 + 179 H_ 53 ILE H 82 0.31 1.008 ; qtot 2 + 180 CH1_ 53 ILE CA 83 0 13.019 ; qtot 2 + 181 CH1_ 53 ILE CB 84 0 13.019 ; qtot 2 + 182 CH2_ 53 ILE CG1 84 0 14.027 ; qtot 2 + 183 CH3_ 53 ILE CG2 84 0 15.035 ; qtot 2 + 184 CH3_ 53 ILE CD 84 0 15.035 ; qtot 2 + 185 C_ 53 ILE C 85 0.45 12.011 ; qtot 2.45 + 186 O_ 53 ILE O 85 -0.45 15.9994 ; qtot 2 +; residue 54 GLY_ rtp GLY q 0.0 + 187 N_ 54 GLY N 86 -0.31 14.0067 ; qtot 1.69 + 188 H_ 54 GLY H 86 0.31 1.008 ; qtot 2 + 189 CH2_ 54 GLY CA 87 0 14.027 ; qtot 2 + 190 C_ 54 GLY C 88 0.45 12.011 ; qtot 2.45 + 191 O_ 54 GLY O 88 -0.45 15.9994 ; qtot 2 +; residue 55 LEU_ rtp LEU q 0.0 + 192 N_ 55 LEU N 89 -0.31 14.0067 ; qtot 1.69 + 193 H_ 55 LEU H 89 0.31 1.008 ; qtot 2 + 194 CH1_ 55 LEU CA 90 0 13.019 ; qtot 2 + 195 CH2_ 55 LEU CB 90 0 14.027 ; qtot 2 + 196 CH1_ 55 LEU CG 91 0 13.019 ; qtot 2 + 197 CH3_ 55 LEU CD1 91 0 15.035 ; qtot 2 + 198 CH3_ 55 LEU CD2 91 0 15.035 ; qtot 2 + 199 C_ 55 LEU C 92 0.45 12.011 ; qtot 2.45 + 200 O_ 55 LEU O 92 -0.45 15.9994 ; qtot 2 +; residue 56 PHE_ rtp PHE q 0.0 + 201 N_ 56 PHE N 93 -0.31 14.0067 ; qtot 1.69 + 202 H_ 56 PHE H 93 0.31 1.008 ; qtot 2 + 203 CH1_ 56 PHE CA 94 0 13.019 ; qtot 2 + 204 CH2_ 56 PHE CB 94 0 14.027 ; qtot 2 + 205 C_ 56 PHE CG 94 0 12.011 ; qtot 2 + 206 C_ 56 PHE CD1 95 -0.14 12.011 ; qtot 1.86 + 207 HC_ 56 PHE HD1 95 0.14 1.008 ; qtot 2 + 208 C_ 56 PHE CD2 96 -0.14 12.011 ; qtot 1.86 + 209 HC_ 56 PHE HD2 96 0.14 1.008 ; qtot 2 + 210 C_ 56 PHE CE1 97 -0.14 12.011 ; qtot 1.86 + 211 HC_ 56 PHE HE1 97 0.14 1.008 ; qtot 2 + 212 C_ 56 PHE CE2 98 -0.14 12.011 ; qtot 1.86 + 213 HC_ 56 PHE HE2 98 0.14 1.008 ; qtot 2 + 214 C_ 56 PHE CZ 99 -0.14 12.011 ; qtot 1.86 + 215 HC_ 56 PHE HZ 99 0.14 1.008 ; qtot 2 + 216 C_ 56 PHE C 100 0.45 12.011 ; qtot 2.45 + 217 O_ 56 PHE O 100 -0.45 15.9994 ; qtot 2 +; residue 57 MET_ rtp MET q 0.0 + 218 N_ 57 MET N 101 -0.31 14.0067 ; qtot 1.69 + 219 H_ 57 MET H 101 0.31 1.008 ; qtot 2 + 220 CH1_ 57 MET CA 102 0 13.019 ; qtot 2 + 221 CH2_ 57 MET CB 102 0 14.027 ; qtot 2 + 222 CH2_ 57 MET CG 103 0.241 14.027 ; qtot 2.241 + 223 S_ 57 MET SD 103 -0.482 32.06 ; qtot 1.759 + 224 CH3_ 57 MET CE 103 0.241 15.035 ; qtot 2 + 225 C_ 57 MET C 104 0.45 12.011 ; qtot 2.45 + 226 O_ 57 MET O 104 -0.45 15.9994 ; qtot 2 +; residue 58 ARG_ rtp ARG q +1.0 + 227 N_ 58 ARG N 105 -0.31 14.0067 ; qtot 1.69 + 228 H_ 58 ARG H 105 0.31 1.008 ; qtot 2 + 229 CH1_ 58 ARG CA 106 0 13.019 ; qtot 2 + 230 CH2_ 58 ARG CB 106 0 14.027 ; qtot 2 + 231 CH2_ 58 ARG CG 106 0 14.027 ; qtot 2 + 232 CH2_ 58 ARG CD 107 0.09 14.027 ; qtot 2.09 + 233 NE_ 58 ARG NE 107 -0.11 14.0067 ; qtot 1.98 + 234 H_ 58 ARG HE 107 0.24 1.008 ; qtot 2.22 + 235 C_ 58 ARG CZ 107 0.34 12.011 ; qtot 2.56 + 236 NZ_ 58 ARG NH1 107 -0.26 14.0067 ; qtot 2.3 + 237 H_ 58 ARG HH11 107 0.24 1.008 ; qtot 2.54 + 238 H_ 58 ARG HH12 107 0.24 1.008 ; qtot 2.78 + 239 NZ_ 58 ARG NH2 107 -0.26 14.0067 ; qtot 2.52 + 240 H_ 58 ARG HH21 107 0.24 1.008 ; qtot 2.76 + 241 H_ 58 ARG HH22 107 0.24 1.008 ; qtot 3 + 242 C_ 58 ARG C 108 0.45 12.011 ; qtot 3.45 + 243 O_ 58 ARG O 108 -0.45 15.9994 ; qtot 3 +; residue 59 ARG_ rtp ARG q +1.0 + 244 N_ 59 ARG N 109 -0.31 14.0067 ; qtot 2.69 + 245 H_ 59 ARG H 109 0.31 1.008 ; qtot 3 + 246 CH1_ 59 ARG CA 110 0 13.019 ; qtot 3 + 247 CH2_ 59 ARG CB 110 0 14.027 ; qtot 3 + 248 CH2_ 59 ARG CG 110 0 14.027 ; qtot 3 + 249 CH2_ 59 ARG CD 111 0.09 14.027 ; qtot 3.09 + 250 NE_ 59 ARG NE 111 -0.11 14.0067 ; qtot 2.98 + 251 H_ 59 ARG HE 111 0.24 1.008 ; qtot 3.22 + 252 C_ 59 ARG CZ 111 0.34 12.011 ; qtot 3.56 + 253 NZ_ 59 ARG NH1 111 -0.26 14.0067 ; qtot 3.3 + 254 H_ 59 ARG HH11 111 0.24 1.008 ; qtot 3.54 + 255 H_ 59 ARG HH12 111 0.24 1.008 ; qtot 3.78 + 256 NZ_ 59 ARG NH2 111 -0.26 14.0067 ; qtot 3.52 + 257 H_ 59 ARG HH21 111 0.24 1.008 ; qtot 3.76 + 258 H_ 59 ARG HH22 111 0.24 1.008 ; qtot 4 + 259 C_ 59 ARG C 112 0.45 12.011 ; qtot 4.45 + 260 O_ 59 ARG O 112 -0.45 15.9994 ; qtot 4 +; residue 60 ARG_ rtp ARG q 0.0 + 261 N_ 60 ARG N 113 -0.31 14.0067 ; qtot 3.69 + 262 H_ 60 ARG H 113 0.31 1.008 ; qtot 4 + 263 CH1_ 60 ARG CA 114 0 13.019 ; qtot 4 + 264 CH2_ 60 ARG CB 114 0 14.027 ; qtot 4 + 265 CH2_ 60 ARG CG 114 0 14.027 ; qtot 4 + 266 CH2_ 60 ARG CD 115 0.09 14.027 ; qtot 4.09 + 267 NE_ 60 ARG NE 115 -0.11 14.0067 ; qtot 3.98 + 268 H_ 60 ARG HE 115 0.24 1.008 ; qtot 4.22 + 269 C_ 60 ARG CZ 115 0.34 12.011 ; qtot 4.56 + 270 NZ_ 60 ARG NH1 115 -0.26 14.0067 ; qtot 4.3 + 271 H_ 60 ARG HH11 115 0.24 1.008 ; qtot 4.54 + 272 H_ 60 ARG HH12 115 0.24 1.008 ; qtot 4.78 + 273 NZ_ 60 ARG NH2 115 -0.26 14.0067 ; qtot 4.52 + 274 H_ 60 ARG HH21 115 0.24 1.008 ; qtot 4.76 + 275 H_ 60 ARG HH22 115 0.24 1.008 ; qtot 5 + 276 C_ 60 ARG C 116 0.27 12.011 ; qtot 5.27 + 277 OM_ 60 ARG O1 116 -0.635 15.9994 ; qtot 4.635 + 278 OM_ 60 ARG O2 116 -0.635 15.9994 ; qtot 4 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1000 1.8700e+07 + 1 3 2 0.1000 1.8700e+07 + 1 4 2 0.1000 1.8700e+07 + 1 5 2 0.1470 8.7100e+06 + 5 6 2 0.1530 7.1500e+06 + 5 14 2 0.1530 7.1500e+06 + 6 7 2 0.1530 7.1500e+06 + 7 8 2 0.1530 7.1500e+06 + 8 9 2 0.1530 7.1500e+06 + 9 10 2 0.1470 8.7100e+06 + 10 11 2 0.1000 1.8700e+07 + 10 12 2 0.1000 1.8700e+07 + 10 13 2 0.1000 1.8700e+07 + 14 15 2 0.1230 1.6600e+07 + 14 16 2 0.1330 1.1800e+07 + 16 17 2 0.1000 1.8700e+07 + 16 18 2 0.1470 8.7100e+06 + 18 19 2 0.1530 7.1500e+06 + 18 23 2 0.1530 7.1500e+06 + 19 20 2 0.1530 7.1500e+06 + 19 21 2 0.1530 7.1500e+06 + 20 22 2 0.1530 7.1500e+06 + 23 24 2 0.1230 1.6600e+07 + 23 25 2 0.1330 1.1800e+07 + 25 26 2 0.1470 8.7100e+06 + 25 29 2 0.1470 8.7100e+06 + 26 27 2 0.1530 7.1500e+06 + 26 30 2 0.1530 7.1500e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1530 7.1500e+06 + 30 31 2 0.1230 1.6600e+07 + 30 32 2 0.1330 1.1800e+07 + 32 33 2 0.1000 1.8700e+07 + 32 34 2 0.1470 8.7100e+06 + 34 35 2 0.1530 7.1500e+06 + 34 38 2 0.1530 7.1500e+06 + 35 36 2 0.1430 8.1800e+06 + 36 37 2 0.1000 1.5700e+07 + 38 39 2 0.1230 1.6600e+07 + 38 40 2 0.1330 1.1800e+07 + 40 41 2 0.1000 1.8700e+07 + 40 42 2 0.1470 8.7100e+06 + 42 43 2 0.1530 7.1500e+06 + 42 47 2 0.1530 7.1500e+06 + 43 44 2 0.1530 7.1500e+06 + 43 45 2 0.1530 7.1500e+06 + 44 46 2 0.1530 7.1500e+06 + 47 48 2 0.1230 1.6600e+07 + 47 49 2 0.1330 1.1800e+07 + 49 50 2 0.1000 1.8700e+07 + 49 51 2 0.1470 8.7100e+06 + 51 52 2 0.1530 7.1500e+06 + 51 53 2 0.1530 7.1500e+06 + 53 54 2 0.1230 1.6600e+07 + 53 55 2 0.1330 1.1800e+07 + 55 56 2 0.1000 1.8700e+07 + 55 57 2 0.1470 8.7100e+06 + 57 58 2 0.1530 7.1500e+06 + 57 62 2 0.1530 7.1500e+06 + 58 59 2 0.1430 8.1800e+06 + 58 61 2 0.1530 7.1500e+06 + 59 60 2 0.1000 1.5700e+07 + 62 63 2 0.1230 1.6600e+07 + 62 64 2 0.1330 1.1800e+07 + 64 65 2 0.1000 1.8700e+07 + 64 66 2 0.1470 8.7100e+06 + 66 67 2 0.1530 7.1500e+06 + 67 68 2 0.1230 1.6600e+07 + 67 69 2 0.1330 1.1800e+07 + 69 70 2 0.1000 1.8700e+07 + 69 71 2 0.1470 8.7100e+06 + 71 72 2 0.1530 7.1500e+06 + 71 76 2 0.1530 7.1500e+06 + 72 73 2 0.1530 7.1500e+06 + 73 74 2 0.1830 5.6200e+06 + 74 75 2 0.1780 5.9400e+06 + 76 77 2 0.1230 1.6600e+07 + 76 78 2 0.1330 1.1800e+07 + 78 79 2 0.1000 1.8700e+07 + 78 80 2 0.1470 8.7100e+06 + 80 81 2 0.1530 7.1500e+06 + 80 84 2 0.1530 7.1500e+06 + 81 82 2 0.1530 7.1500e+06 + 81 83 2 0.1530 7.1500e+06 + 84 85 2 0.1230 1.6600e+07 + 84 86 2 0.1330 1.1800e+07 + 86 87 2 0.1000 1.8700e+07 + 86 88 2 0.1470 8.7100e+06 + 88 89 2 0.1530 7.1500e+06 + 89 90 2 0.1230 1.6600e+07 + 89 91 2 0.1330 1.1800e+07 + 91 92 2 0.1000 1.8700e+07 + 91 93 2 0.1470 8.7100e+06 + 93 94 2 0.1530 7.1500e+06 + 93 95 2 0.1530 7.1500e+06 + 95 96 2 0.1230 1.6600e+07 + 95 97 2 0.1330 1.1800e+07 + 97 98 2 0.1000 1.8700e+07 + 97 99 2 0.1470 8.7100e+06 + 99 100 2 0.1530 7.1500e+06 + 99 104 2 0.1530 7.1500e+06 + 100 101 2 0.1530 7.1500e+06 + 101 102 2 0.1530 7.1500e+06 + 101 103 2 0.1530 7.1500e+06 + 104 105 2 0.1230 1.6600e+07 + 104 106 2 0.1330 1.1800e+07 + 106 107 2 0.1000 1.8700e+07 + 106 108 2 0.1470 8.7100e+06 + 108 109 2 0.1530 7.1500e+06 + 108 113 2 0.1530 7.1500e+06 + 109 110 2 0.1530 7.1500e+06 + 110 111 2 0.1530 7.1500e+06 + 110 112 2 0.1530 7.1500e+06 + 113 114 2 0.1230 1.6600e+07 + 113 115 2 0.1330 1.1800e+07 + 115 116 2 0.1000 1.8700e+07 + 115 117 2 0.1470 8.7100e+06 + 117 118 2 0.1530 7.1500e+06 + 117 122 2 0.1530 7.1500e+06 + 118 119 2 0.1530 7.1500e+06 + 119 120 2 0.1530 7.1500e+06 + 119 121 2 0.1530 7.1500e+06 + 122 123 2 0.1230 1.6600e+07 + 122 124 2 0.1330 1.1800e+07 + 124 125 2 0.1000 1.8700e+07 + 124 126 2 0.1470 8.7100e+06 + 126 127 2 0.1530 7.1500e+06 + 126 131 2 0.1530 7.1500e+06 + 127 128 2 0.1530 7.1500e+06 + 128 129 2 0.1530 7.1500e+06 + 128 130 2 0.1530 7.1500e+06 + 131 132 2 0.1230 1.6600e+07 + 131 133 2 0.1330 1.1800e+07 + 133 134 2 0.1000 1.8700e+07 + 133 135 2 0.1470 8.7100e+06 + 135 136 2 0.1530 7.1500e+06 + 135 140 2 0.1530 7.1500e+06 + 136 137 2 0.1530 7.1500e+06 + 137 138 2 0.1530 7.1500e+06 + 137 139 2 0.1530 7.1500e+06 + 140 141 2 0.1230 1.6600e+07 + 140 142 2 0.1330 1.1800e+07 + 142 143 2 0.1000 1.8700e+07 + 142 144 2 0.1470 8.7100e+06 + 144 145 2 0.1530 7.1500e+06 + 144 148 2 0.1530 7.1500e+06 + 145 146 2 0.1530 7.1500e+06 + 145 147 2 0.1530 7.1500e+06 + 148 149 2 0.1230 1.6600e+07 + 148 150 2 0.1330 1.1800e+07 + 150 151 2 0.1000 1.8700e+07 + 150 152 2 0.1470 8.7100e+06 + 152 153 2 0.1530 7.1500e+06 + 152 156 2 0.1530 7.1500e+06 + 153 154 2 0.1530 7.1500e+06 + 153 155 2 0.1530 7.1500e+06 + 156 157 2 0.1230 1.6600e+07 + 156 158 2 0.1330 1.1800e+07 + 158 159 2 0.1000 1.8700e+07 + 158 160 2 0.1470 8.7100e+06 + 160 161 2 0.1530 7.1500e+06 + 160 162 2 0.1530 7.1500e+06 + 162 163 2 0.1230 1.6600e+07 + 162 164 2 0.1330 1.1800e+07 + 164 165 2 0.1000 1.8700e+07 + 164 166 2 0.1470 8.7100e+06 + 166 167 2 0.1530 7.1500e+06 + 166 171 2 0.1530 7.1500e+06 + 167 168 2 0.1530 7.1500e+06 + 168 169 2 0.1530 7.1500e+06 + 168 170 2 0.1530 7.1500e+06 + 171 172 2 0.1230 1.6600e+07 + 171 173 2 0.1330 1.1800e+07 + 173 174 2 0.1000 1.8700e+07 + 173 175 2 0.1470 8.7100e+06 + 175 176 2 0.1530 7.1500e+06 + 176 177 2 0.1230 1.6600e+07 + 176 178 2 0.1330 1.1800e+07 + 178 179 2 0.1000 1.8700e+07 + 178 180 2 0.1470 8.7100e+06 + 180 181 2 0.1530 7.1500e+06 + 180 185 2 0.1530 7.1500e+06 + 181 182 2 0.1530 7.1500e+06 + 181 183 2 0.1530 7.1500e+06 + 182 184 2 0.1530 7.1500e+06 + 185 186 2 0.1230 1.6600e+07 + 185 187 2 0.1330 1.1800e+07 + 187 188 2 0.1000 1.8700e+07 + 187 189 2 0.1470 8.7100e+06 + 189 190 2 0.1530 7.1500e+06 + 190 191 2 0.1230 1.6600e+07 + 190 192 2 0.1330 1.1800e+07 + 192 193 2 0.1000 1.8700e+07 + 192 194 2 0.1470 8.7100e+06 + 194 195 2 0.1530 7.1500e+06 + 194 199 2 0.1530 7.1500e+06 + 195 196 2 0.1530 7.1500e+06 + 196 197 2 0.1530 7.1500e+06 + 196 198 2 0.1530 7.1500e+06 + 199 200 2 0.1230 1.6600e+07 + 199 201 2 0.1330 1.1800e+07 + 201 202 2 0.1000 1.8700e+07 + 201 203 2 0.1470 8.7100e+06 + 203 204 2 0.1530 7.1500e+06 + 203 216 2 0.1530 7.1500e+06 + 204 205 2 0.1530 7.1500e+06 + 205 206 2 0.1390 1.0800e+07 + 205 208 2 0.1390 1.0800e+07 + 206 207 2 0.1090 1.2300e+07 + 206 210 2 0.1390 1.0800e+07 + 208 209 2 0.1090 1.2300e+07 + 208 212 2 0.1390 1.0800e+07 + 210 211 2 0.1090 1.2300e+07 + 210 214 2 0.1390 1.0800e+07 + 212 213 2 0.1090 1.2300e+07 + 212 214 2 0.1390 1.0800e+07 + 214 215 2 0.1090 1.2300e+07 + 216 217 2 0.1230 1.6600e+07 + 216 218 2 0.1330 1.1800e+07 + 218 219 2 0.1000 1.8700e+07 + 218 220 2 0.1470 8.7100e+06 + 220 221 2 0.1530 7.1500e+06 + 220 225 2 0.1530 7.1500e+06 + 221 222 2 0.1530 7.1500e+06 + 222 223 2 0.1830 5.6200e+06 + 223 224 2 0.1780 5.9400e+06 + 225 226 2 0.1230 1.6600e+07 + 225 227 2 0.1330 1.1800e+07 + 227 228 2 0.1000 1.8700e+07 + 227 229 2 0.1470 8.7100e+06 + 229 230 2 0.1530 7.1500e+06 + 229 242 2 0.1530 7.1500e+06 + 230 231 2 0.1530 7.1500e+06 + 231 232 2 0.1530 7.1500e+06 + 232 233 2 0.1470 8.7100e+06 + 233 234 2 0.1000 1.8700e+07 + 233 235 2 0.1340 1.0500e+07 + 235 236 2 0.1340 1.0500e+07 + 235 239 2 0.1340 1.0500e+07 + 236 237 2 0.1000 1.8700e+07 + 236 238 2 0.1000 1.8700e+07 + 239 240 2 0.1000 1.8700e+07 + 239 241 2 0.1000 1.8700e+07 + 242 243 2 0.1230 1.6600e+07 + 242 244 2 0.1330 1.1800e+07 + 244 245 2 0.1000 1.8700e+07 + 244 246 2 0.1470 8.7100e+06 + 246 247 2 0.1530 7.1500e+06 + 246 259 2 0.1530 7.1500e+06 + 247 248 2 0.1530 7.1500e+06 + 248 249 2 0.1530 7.1500e+06 + 249 250 2 0.1470 8.7100e+06 + 250 251 2 0.1000 1.8700e+07 + 250 252 2 0.1340 1.0500e+07 + 252 253 2 0.1340 1.0500e+07 + 252 256 2 0.1340 1.0500e+07 + 253 254 2 0.1000 1.8700e+07 + 253 255 2 0.1000 1.8700e+07 + 256 257 2 0.1000 1.8700e+07 + 256 258 2 0.1000 1.8700e+07 + 259 260 2 0.1230 1.6600e+07 + 259 261 2 0.1330 1.1800e+07 + 261 262 2 0.1000 1.8700e+07 + 261 263 2 0.1470 8.7100e+06 + 263 264 2 0.1530 7.1500e+06 + 263 276 2 0.1530 7.1500e+06 + 264 265 2 0.1530 7.1500e+06 + 265 266 2 0.1530 7.1500e+06 + 266 267 2 0.1470 8.7100e+06 + 267 268 2 0.1000 1.8700e+07 + 267 269 2 0.1340 1.0500e+07 + 269 270 2 0.1340 1.0500e+07 + 269 273 2 0.1340 1.0500e+07 + 270 271 2 0.1000 1.8700e+07 + 270 272 2 0.1000 1.8700e+07 + 273 274 2 0.1000 1.8700e+07 + 273 275 2 0.1000 1.8700e+07 + 276 277 2 0.1250 1.3400e+07 + 276 278 2 0.1250 1.3400e+07 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 1 15 1 + 1 16 1 + 2 6 1 + 2 14 1 + 3 6 1 + 3 14 1 + 4 6 1 + 4 14 1 + 5 8 1 + 5 17 1 + 5 18 1 + 6 9 1 + 6 15 1 + 6 16 1 + 7 10 1 + 7 14 1 + 8 11 1 + 8 12 1 + 8 13 1 + 14 19 1 + 14 23 1 + 15 17 1 + 15 18 1 + 16 20 1 + 16 21 1 + 16 24 1 + 16 25 1 + 17 19 1 + 17 23 1 + 18 22 1 + 18 26 1 + 18 29 1 + 19 24 1 + 19 25 1 + 20 23 1 + 21 22 1 + 21 23 1 + 23 27 1 + 23 28 1 + 23 30 1 + 24 26 1 + 24 29 1 + 25 31 1 + 25 32 1 + 26 33 1 + 26 34 1 + 27 31 1 + 27 32 1 + 28 30 1 + 29 30 1 + 30 35 1 + 30 38 1 + 31 33 1 + 31 34 1 + 32 36 1 + 32 39 1 + 32 40 1 + 33 35 1 + 33 38 1 + 34 37 1 + 34 41 1 + 34 42 1 + 35 39 1 + 35 40 1 + 36 38 1 + 38 43 1 + 38 47 1 + 39 41 1 + 39 42 1 + 40 44 1 + 40 45 1 + 40 48 1 + 40 49 1 + 41 43 1 + 41 47 1 + 42 46 1 + 42 50 1 + 42 51 1 + 43 48 1 + 43 49 1 + 44 47 1 + 45 46 1 + 45 47 1 + 47 52 1 + 47 53 1 + 48 50 1 + 48 51 1 + 49 54 1 + 49 55 1 + 50 52 1 + 50 53 1 + 51 56 1 + 51 57 1 + 52 54 1 + 52 55 1 + 53 58 1 + 53 62 1 + 54 56 1 + 54 57 1 + 55 59 1 + 55 61 1 + 55 63 1 + 55 64 1 + 56 58 1 + 56 62 1 + 57 60 1 + 57 65 1 + 57 66 1 + 58 63 1 + 58 64 1 + 59 62 1 + 60 61 1 + 61 62 1 + 62 67 1 + 63 65 1 + 63 66 1 + 64 68 1 + 64 69 1 + 65 67 1 + 66 70 1 + 66 71 1 + 67 72 1 + 67 76 1 + 68 70 1 + 68 71 1 + 69 73 1 + 69 77 1 + 69 78 1 + 70 72 1 + 70 76 1 + 71 74 1 + 71 79 1 + 71 80 1 + 72 75 1 + 72 77 1 + 72 78 1 + 73 76 1 + 76 81 1 + 76 84 1 + 77 79 1 + 77 80 1 + 78 82 1 + 78 83 1 + 78 85 1 + 78 86 1 + 79 81 1 + 79 84 1 + 80 87 1 + 80 88 1 + 81 85 1 + 81 86 1 + 82 84 1 + 83 84 1 + 84 89 1 + 85 87 1 + 85 88 1 + 86 90 1 + 86 91 1 + 87 89 1 + 88 92 1 + 88 93 1 + 89 94 1 + 89 95 1 + 90 92 1 + 90 93 1 + 91 96 1 + 91 97 1 + 92 94 1 + 92 95 1 + 93 98 1 + 93 99 1 + 94 96 1 + 94 97 1 + 95 100 1 + 95 104 1 + 96 98 1 + 96 99 1 + 97 101 1 + 97 105 1 + 97 106 1 + 98 100 1 + 98 104 1 + 99 102 1 + 99 103 1 + 99 107 1 + 99 108 1 + 100 105 1 + 100 106 1 + 101 104 1 + 104 109 1 + 104 113 1 + 105 107 1 + 105 108 1 + 106 110 1 + 106 114 1 + 106 115 1 + 107 109 1 + 107 113 1 + 108 111 1 + 108 112 1 + 108 116 1 + 108 117 1 + 109 114 1 + 109 115 1 + 110 113 1 + 113 118 1 + 113 122 1 + 114 116 1 + 114 117 1 + 115 119 1 + 115 123 1 + 115 124 1 + 116 118 1 + 116 122 1 + 117 120 1 + 117 121 1 + 117 125 1 + 117 126 1 + 118 123 1 + 118 124 1 + 119 122 1 + 122 127 1 + 122 131 1 + 123 125 1 + 123 126 1 + 124 128 1 + 124 132 1 + 124 133 1 + 125 127 1 + 125 131 1 + 126 129 1 + 126 130 1 + 126 134 1 + 126 135 1 + 127 132 1 + 127 133 1 + 128 131 1 + 131 136 1 + 131 140 1 + 132 134 1 + 132 135 1 + 133 137 1 + 133 141 1 + 133 142 1 + 134 136 1 + 134 140 1 + 135 138 1 + 135 139 1 + 135 143 1 + 135 144 1 + 136 141 1 + 136 142 1 + 137 140 1 + 140 145 1 + 140 148 1 + 141 143 1 + 141 144 1 + 142 146 1 + 142 147 1 + 142 149 1 + 142 150 1 + 143 145 1 + 143 148 1 + 144 151 1 + 144 152 1 + 145 149 1 + 145 150 1 + 146 148 1 + 147 148 1 + 148 153 1 + 148 156 1 + 149 151 1 + 149 152 1 + 150 154 1 + 150 155 1 + 150 157 1 + 150 158 1 + 151 153 1 + 151 156 1 + 152 159 1 + 152 160 1 + 153 157 1 + 153 158 1 + 154 156 1 + 155 156 1 + 156 161 1 + 156 162 1 + 157 159 1 + 157 160 1 + 158 163 1 + 158 164 1 + 159 161 1 + 159 162 1 + 160 165 1 + 160 166 1 + 161 163 1 + 161 164 1 + 162 167 1 + 162 171 1 + 163 165 1 + 163 166 1 + 164 168 1 + 164 172 1 + 164 173 1 + 165 167 1 + 165 171 1 + 166 169 1 + 166 170 1 + 166 174 1 + 166 175 1 + 167 172 1 + 167 173 1 + 168 171 1 + 171 176 1 + 172 174 1 + 172 175 1 + 173 177 1 + 173 178 1 + 174 176 1 + 175 179 1 + 175 180 1 + 176 181 1 + 176 185 1 + 177 179 1 + 177 180 1 + 178 182 1 + 178 183 1 + 178 186 1 + 178 187 1 + 179 181 1 + 179 185 1 + 180 184 1 + 180 188 1 + 180 189 1 + 181 186 1 + 181 187 1 + 182 185 1 + 183 184 1 + 183 185 1 + 185 190 1 + 186 188 1 + 186 189 1 + 187 191 1 + 187 192 1 + 188 190 1 + 189 193 1 + 189 194 1 + 190 195 1 + 190 199 1 + 191 193 1 + 191 194 1 + 192 196 1 + 192 200 1 + 192 201 1 + 193 195 1 + 193 199 1 + 194 197 1 + 194 198 1 + 194 202 1 + 194 203 1 + 195 200 1 + 195 201 1 + 196 199 1 + 199 204 1 + 199 216 1 + 200 202 1 + 200 203 1 + 201 205 1 + 201 217 1 + 201 218 1 + 202 204 1 + 202 216 1 + 203 206 1 + 203 208 1 + 203 219 1 + 203 220 1 + 204 217 1 + 204 218 1 + 205 216 1 + 216 221 1 + 216 225 1 + 217 219 1 + 217 220 1 + 218 222 1 + 218 226 1 + 218 227 1 + 219 221 1 + 219 225 1 + 220 223 1 + 220 228 1 + 220 229 1 + 221 224 1 + 221 226 1 + 221 227 1 + 222 225 1 + 225 230 1 + 225 242 1 + 226 228 1 + 226 229 1 + 227 231 1 + 227 243 1 + 227 244 1 + 228 230 1 + 228 242 1 + 229 232 1 + 229 245 1 + 229 246 1 + 230 233 1 + 230 243 1 + 230 244 1 + 231 234 1 + 231 235 1 + 231 242 1 + 232 236 1 + 232 239 1 + 233 237 1 + 233 238 1 + 233 240 1 + 233 241 1 + 234 236 1 + 234 239 1 + 236 240 1 + 236 241 1 + 237 239 1 + 238 239 1 + 242 247 1 + 242 259 1 + 243 245 1 + 243 246 1 + 244 248 1 + 244 260 1 + 244 261 1 + 245 247 1 + 245 259 1 + 246 249 1 + 246 262 1 + 246 263 1 + 247 250 1 + 247 260 1 + 247 261 1 + 248 251 1 + 248 252 1 + 248 259 1 + 249 253 1 + 249 256 1 + 250 254 1 + 250 255 1 + 250 257 1 + 250 258 1 + 251 253 1 + 251 256 1 + 253 257 1 + 253 258 1 + 254 256 1 + 255 256 1 + 259 264 1 + 259 276 1 + 260 262 1 + 260 263 1 + 261 265 1 + 261 277 1 + 261 278 1 + 262 264 1 + 262 276 1 + 263 266 1 + 264 267 1 + 264 277 1 + 264 278 1 + 265 268 1 + 265 269 1 + 265 276 1 + 266 270 1 + 266 273 1 + 267 271 1 + 267 272 1 + 267 274 1 + 267 275 1 + 268 270 1 + 268 273 1 + 270 274 1 + 270 275 1 + 271 273 1 + 272 273 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 2 1 3 2 109.50 380.00 + 2 1 4 2 109.50 380.00 + 2 1 5 2 109.50 425.00 + 3 1 4 2 109.50 380.00 + 3 1 5 2 109.50 425.00 + 4 1 5 2 109.50 425.00 + 1 5 6 2 109.50 520.00 + 1 5 14 2 109.50 520.00 + 6 5 14 2 109.50 520.00 + 5 6 7 2 111.00 530.00 + 6 7 8 2 111.00 530.00 + 7 8 9 2 111.00 530.00 + 8 9 10 2 111.00 530.00 + 9 10 11 2 109.50 425.00 + 9 10 12 2 109.50 425.00 + 9 10 13 2 109.50 425.00 + 11 10 12 2 109.50 380.00 + 11 10 13 2 109.50 380.00 + 12 10 13 2 109.50 380.00 + 5 14 15 2 121.00 685.00 + 5 14 16 2 115.00 610.00 + 15 14 16 2 124.00 730.00 + 14 16 17 2 123.00 415.00 + 14 16 18 2 122.00 700.00 + 17 16 18 2 115.00 460.00 + 16 18 19 2 109.50 520.00 + 16 18 23 2 109.50 520.00 + 19 18 23 2 109.50 520.00 + 18 19 20 2 111.00 530.00 + 18 19 21 2 111.00 530.00 + 20 19 21 2 111.00 530.00 + 19 20 22 2 111.00 530.00 + 18 23 24 2 121.00 685.00 + 18 23 25 2 115.00 610.00 + 24 23 25 2 124.00 730.00 + 23 25 26 2 122.00 700.00 + 23 25 29 2 122.00 700.00 + 26 25 29 2 116.00 620.00 + 25 26 27 2 109.50 520.00 + 25 26 30 2 109.50 520.00 + 27 26 30 2 109.50 520.00 + 26 27 28 2 109.50 520.00 + 27 28 29 2 109.50 520.00 + 25 29 28 2 109.50 520.00 + 26 30 31 2 121.00 685.00 + 26 30 32 2 115.00 610.00 + 31 30 32 2 124.00 730.00 + 30 32 33 2 123.00 415.00 + 30 32 34 2 122.00 700.00 + 33 32 34 2 115.00 460.00 + 32 34 35 2 109.50 520.00 + 32 34 38 2 109.50 520.00 + 35 34 38 2 109.50 520.00 + 34 35 36 2 109.50 520.00 + 35 36 37 2 109.50 450.00 + 34 38 39 2 121.00 685.00 + 34 38 40 2 115.00 610.00 + 39 38 40 2 124.00 730.00 + 38 40 41 2 123.00 415.00 + 38 40 42 2 122.00 700.00 + 41 40 42 2 115.00 460.00 + 40 42 43 2 109.50 520.00 + 40 42 47 2 109.50 520.00 + 43 42 47 2 109.50 520.00 + 42 43 44 2 111.00 530.00 + 42 43 45 2 111.00 530.00 + 44 43 45 2 111.00 530.00 + 43 44 46 2 111.00 530.00 + 42 47 48 2 121.00 685.00 + 42 47 49 2 115.00 610.00 + 48 47 49 2 124.00 730.00 + 47 49 50 2 123.00 415.00 + 47 49 51 2 122.00 700.00 + 50 49 51 2 115.00 460.00 + 49 51 52 2 109.50 520.00 + 49 51 53 2 109.50 520.00 + 52 51 53 2 109.50 520.00 + 51 53 54 2 121.00 685.00 + 51 53 55 2 115.00 610.00 + 54 53 55 2 124.00 730.00 + 53 55 56 2 123.00 415.00 + 53 55 57 2 122.00 700.00 + 56 55 57 2 115.00 460.00 + 55 57 58 2 109.50 520.00 + 55 57 62 2 109.50 520.00 + 58 57 62 2 109.50 520.00 + 57 58 59 2 109.50 520.00 + 57 58 61 2 111.00 530.00 + 59 58 61 2 111.00 530.00 + 58 59 60 2 109.50 450.00 + 57 62 63 2 121.00 685.00 + 57 62 64 2 115.00 610.00 + 63 62 64 2 124.00 730.00 + 62 64 65 2 123.00 415.00 + 62 64 66 2 122.00 700.00 + 65 64 66 2 115.00 460.00 + 64 66 67 2 109.50 520.00 + 66 67 68 2 121.00 685.00 + 66 67 69 2 115.00 610.00 + 68 67 69 2 124.00 730.00 + 67 69 70 2 123.00 415.00 + 67 69 71 2 122.00 700.00 + 70 69 71 2 115.00 460.00 + 69 71 72 2 109.50 520.00 + 69 71 76 2 109.50 520.00 + 72 71 76 2 109.50 520.00 + 71 72 73 2 111.00 530.00 + 72 73 74 2 113.00 545.00 + 73 74 75 2 100.00 475.00 + 71 76 77 2 121.00 685.00 + 71 76 78 2 115.00 610.00 + 77 76 78 2 124.00 730.00 + 76 78 79 2 123.00 415.00 + 76 78 80 2 122.00 700.00 + 79 78 80 2 115.00 460.00 + 78 80 81 2 109.50 520.00 + 78 80 84 2 109.50 520.00 + 81 80 84 2 109.50 520.00 + 80 81 82 2 111.00 530.00 + 80 81 83 2 111.00 530.00 + 82 81 83 2 111.00 530.00 + 80 84 85 2 121.00 685.00 + 80 84 86 2 115.00 610.00 + 85 84 86 2 124.00 730.00 + 84 86 87 2 123.00 415.00 + 84 86 88 2 122.00 700.00 + 87 86 88 2 115.00 460.00 + 86 88 89 2 109.50 520.00 + 88 89 90 2 121.00 685.00 + 88 89 91 2 115.00 610.00 + 90 89 91 2 124.00 730.00 + 89 91 92 2 123.00 415.00 + 89 91 93 2 122.00 700.00 + 92 91 93 2 115.00 460.00 + 91 93 94 2 109.50 520.00 + 91 93 95 2 109.50 520.00 + 94 93 95 2 109.50 520.00 + 93 95 96 2 121.00 685.00 + 93 95 97 2 115.00 610.00 + 96 95 97 2 124.00 730.00 + 95 97 98 2 123.00 415.00 + 95 97 99 2 122.00 700.00 + 98 97 99 2 115.00 460.00 + 97 99 100 2 109.50 520.00 + 97 99 104 2 109.50 520.00 + 100 99 104 2 109.50 520.00 + 99 100 101 2 111.00 530.00 + 100 101 102 2 111.00 530.00 + 100 101 103 2 111.00 530.00 + 102 101 103 2 111.00 530.00 + 99 104 105 2 121.00 685.00 + 99 104 106 2 115.00 610.00 + 105 104 106 2 124.00 730.00 + 104 106 107 2 123.00 415.00 + 104 106 108 2 122.00 700.00 + 107 106 108 2 115.00 460.00 + 106 108 109 2 109.50 520.00 + 106 108 113 2 109.50 520.00 + 109 108 113 2 109.50 520.00 + 108 109 110 2 111.00 530.00 + 109 110 111 2 111.00 530.00 + 109 110 112 2 111.00 530.00 + 111 110 112 2 111.00 530.00 + 108 113 114 2 121.00 685.00 + 108 113 115 2 115.00 610.00 + 114 113 115 2 124.00 730.00 + 113 115 116 2 123.00 415.00 + 113 115 117 2 122.00 700.00 + 116 115 117 2 115.00 460.00 + 115 117 118 2 109.50 520.00 + 115 117 122 2 109.50 520.00 + 118 117 122 2 109.50 520.00 + 117 118 119 2 111.00 530.00 + 118 119 120 2 111.00 530.00 + 118 119 121 2 111.00 530.00 + 120 119 121 2 111.00 530.00 + 117 122 123 2 121.00 685.00 + 117 122 124 2 115.00 610.00 + 123 122 124 2 124.00 730.00 + 122 124 125 2 123.00 415.00 + 122 124 126 2 122.00 700.00 + 125 124 126 2 115.00 460.00 + 124 126 127 2 109.50 520.00 + 124 126 131 2 109.50 520.00 + 127 126 131 2 109.50 520.00 + 126 127 128 2 111.00 530.00 + 127 128 129 2 111.00 530.00 + 127 128 130 2 111.00 530.00 + 129 128 130 2 111.00 530.00 + 126 131 132 2 121.00 685.00 + 126 131 133 2 115.00 610.00 + 132 131 133 2 124.00 730.00 + 131 133 134 2 123.00 415.00 + 131 133 135 2 122.00 700.00 + 134 133 135 2 115.00 460.00 + 133 135 136 2 109.50 520.00 + 133 135 140 2 109.50 520.00 + 136 135 140 2 109.50 520.00 + 135 136 137 2 111.00 530.00 + 136 137 138 2 111.00 530.00 + 136 137 139 2 111.00 530.00 + 138 137 139 2 111.00 530.00 + 135 140 141 2 121.00 685.00 + 135 140 142 2 115.00 610.00 + 141 140 142 2 124.00 730.00 + 140 142 143 2 123.00 415.00 + 140 142 144 2 122.00 700.00 + 143 142 144 2 115.00 460.00 + 142 144 145 2 109.50 520.00 + 142 144 148 2 109.50 520.00 + 145 144 148 2 109.50 520.00 + 144 145 146 2 111.00 530.00 + 144 145 147 2 111.00 530.00 + 146 145 147 2 111.00 530.00 + 144 148 149 2 121.00 685.00 + 144 148 150 2 115.00 610.00 + 149 148 150 2 124.00 730.00 + 148 150 151 2 123.00 415.00 + 148 150 152 2 122.00 700.00 + 151 150 152 2 115.00 460.00 + 150 152 153 2 109.50 520.00 + 150 152 156 2 109.50 520.00 + 153 152 156 2 109.50 520.00 + 152 153 154 2 111.00 530.00 + 152 153 155 2 111.00 530.00 + 154 153 155 2 111.00 530.00 + 152 156 157 2 121.00 685.00 + 152 156 158 2 115.00 610.00 + 157 156 158 2 124.00 730.00 + 156 158 159 2 123.00 415.00 + 156 158 160 2 122.00 700.00 + 159 158 160 2 115.00 460.00 + 158 160 161 2 109.50 520.00 + 158 160 162 2 109.50 520.00 + 161 160 162 2 109.50 520.00 + 160 162 163 2 121.00 685.00 + 160 162 164 2 115.00 610.00 + 163 162 164 2 124.00 730.00 + 162 164 165 2 123.00 415.00 + 162 164 166 2 122.00 700.00 + 165 164 166 2 115.00 460.00 + 164 166 167 2 109.50 520.00 + 164 166 171 2 109.50 520.00 + 167 166 171 2 109.50 520.00 + 166 167 168 2 111.00 530.00 + 167 168 169 2 111.00 530.00 + 167 168 170 2 111.00 530.00 + 169 168 170 2 111.00 530.00 + 166 171 172 2 121.00 685.00 + 166 171 173 2 115.00 610.00 + 172 171 173 2 124.00 730.00 + 171 173 174 2 123.00 415.00 + 171 173 175 2 122.00 700.00 + 174 173 175 2 115.00 460.00 + 173 175 176 2 109.50 520.00 + 175 176 177 2 121.00 685.00 + 175 176 178 2 115.00 610.00 + 177 176 178 2 124.00 730.00 + 176 178 179 2 123.00 415.00 + 176 178 180 2 122.00 700.00 + 179 178 180 2 115.00 460.00 + 178 180 181 2 109.50 520.00 + 178 180 185 2 109.50 520.00 + 181 180 185 2 109.50 520.00 + 180 181 182 2 111.00 530.00 + 180 181 183 2 111.00 530.00 + 182 181 183 2 111.00 530.00 + 181 182 184 2 111.00 530.00 + 180 185 186 2 121.00 685.00 + 180 185 187 2 115.00 610.00 + 186 185 187 2 124.00 730.00 + 185 187 188 2 123.00 415.00 + 185 187 189 2 122.00 700.00 + 188 187 189 2 115.00 460.00 + 187 189 190 2 109.50 520.00 + 189 190 191 2 121.00 685.00 + 189 190 192 2 115.00 610.00 + 191 190 192 2 124.00 730.00 + 190 192 193 2 123.00 415.00 + 190 192 194 2 122.00 700.00 + 193 192 194 2 115.00 460.00 + 192 194 195 2 109.50 520.00 + 192 194 199 2 109.50 520.00 + 195 194 199 2 109.50 520.00 + 194 195 196 2 111.00 530.00 + 195 196 197 2 111.00 530.00 + 195 196 198 2 111.00 530.00 + 197 196 198 2 111.00 530.00 + 194 199 200 2 121.00 685.00 + 194 199 201 2 115.00 610.00 + 200 199 201 2 124.00 730.00 + 199 201 202 2 123.00 415.00 + 199 201 203 2 122.00 700.00 + 202 201 203 2 115.00 460.00 + 201 203 204 2 109.50 520.00 + 201 203 216 2 109.50 520.00 + 204 203 216 2 109.50 520.00 + 203 204 205 2 111.00 530.00 + 204 205 206 2 120.00 560.00 + 204 205 208 2 120.00 560.00 + 206 205 208 2 120.00 560.00 + 205 206 207 2 120.00 505.00 + 205 206 210 2 120.00 560.00 + 207 206 210 2 120.00 505.00 + 205 208 209 2 120.00 505.00 + 205 208 212 2 120.00 560.00 + 209 208 212 2 120.00 505.00 + 206 210 211 2 120.00 505.00 + 206 210 214 2 120.00 560.00 + 211 210 214 2 120.00 505.00 + 208 212 213 2 120.00 505.00 + 208 212 214 2 120.00 560.00 + 213 212 214 2 120.00 505.00 + 210 214 212 2 120.00 560.00 + 210 214 215 2 120.00 505.00 + 212 214 215 2 120.00 505.00 + 203 216 217 2 121.00 685.00 + 203 216 218 2 115.00 610.00 + 217 216 218 2 124.00 730.00 + 216 218 219 2 123.00 415.00 + 216 218 220 2 122.00 700.00 + 219 218 220 2 115.00 460.00 + 218 220 221 2 109.50 520.00 + 218 220 225 2 109.50 520.00 + 221 220 225 2 109.50 520.00 + 220 221 222 2 111.00 530.00 + 221 222 223 2 113.00 545.00 + 222 223 224 2 100.00 475.00 + 220 225 226 2 121.00 685.00 + 220 225 227 2 115.00 610.00 + 226 225 227 2 124.00 730.00 + 225 227 228 2 123.00 415.00 + 225 227 229 2 122.00 700.00 + 228 227 229 2 115.00 460.00 + 227 229 230 2 109.50 520.00 + 227 229 242 2 109.50 520.00 + 230 229 242 2 109.50 520.00 + 229 230 231 2 111.00 530.00 + 230 231 232 2 111.00 530.00 + 231 232 233 2 109.50 520.00 + 232 233 234 2 116.00 465.00 + 232 233 235 2 124.00 730.00 + 234 233 235 2 120.00 390.00 + 233 235 236 2 120.00 670.00 + 233 235 239 2 120.00 670.00 + 236 235 239 2 120.00 670.00 + 235 236 237 2 120.00 390.00 + 235 236 238 2 120.00 390.00 + 237 236 238 2 120.00 445.00 + 235 239 240 2 120.00 390.00 + 235 239 241 2 120.00 390.00 + 240 239 241 2 120.00 445.00 + 229 242 243 2 121.00 685.00 + 229 242 244 2 115.00 610.00 + 243 242 244 2 124.00 730.00 + 242 244 245 2 123.00 415.00 + 242 244 246 2 122.00 700.00 + 245 244 246 2 115.00 460.00 + 244 246 247 2 109.50 520.00 + 244 246 259 2 109.50 520.00 + 247 246 259 2 109.50 520.00 + 246 247 248 2 111.00 530.00 + 247 248 249 2 111.00 530.00 + 248 249 250 2 109.50 520.00 + 249 250 251 2 116.00 465.00 + 249 250 252 2 124.00 730.00 + 251 250 252 2 120.00 390.00 + 250 252 253 2 120.00 670.00 + 250 252 256 2 120.00 670.00 + 253 252 256 2 120.00 670.00 + 252 253 254 2 120.00 390.00 + 252 253 255 2 120.00 390.00 + 254 253 255 2 120.00 445.00 + 252 256 257 2 120.00 390.00 + 252 256 258 2 120.00 390.00 + 257 256 258 2 120.00 445.00 + 246 259 260 2 121.00 685.00 + 246 259 261 2 115.00 610.00 + 260 259 261 2 124.00 730.00 + 259 261 262 2 123.00 415.00 + 259 261 263 2 122.00 700.00 + 262 261 263 2 115.00 460.00 + 261 263 264 2 109.50 520.00 + 261 263 276 2 109.50 520.00 + 264 263 276 2 109.50 520.00 + 263 264 265 2 111.00 530.00 + 264 265 266 2 111.00 530.00 + 265 266 267 2 109.50 520.00 + 266 267 268 2 116.00 465.00 + 266 267 269 2 124.00 730.00 + 268 267 269 2 120.00 390.00 + 267 269 270 2 120.00 670.00 + 267 269 273 2 120.00 670.00 + 270 269 273 2 120.00 670.00 + 269 270 271 2 120.00 390.00 + 269 270 272 2 120.00 390.00 + 271 270 272 2 120.00 445.00 + 269 273 274 2 120.00 390.00 + 269 273 275 2 120.00 390.00 + 274 273 275 2 120.00 445.00 + 263 276 277 2 117.00 635.00 + 263 276 278 2 117.00 635.00 + 277 276 278 2 126.00 770.00 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 2 1 5 14 1 0.000 3.77 3 + 1 5 6 7 1 0.000 5.92 3 + 1 5 14 16 1 0.000 1.0 6 + 5 6 7 8 1 0.000 5.92 3 + 6 7 8 9 1 0.000 5.92 3 + 7 8 9 10 1 0.000 5.92 3 + 8 9 10 11 1 0.000 3.77 3 + 5 14 16 18 1 180.000 33.5 2 + 14 16 18 23 1 180.000 1.0 6 + 16 18 19 20 1 0.000 5.92 3 + 16 18 23 25 1 0.000 1.0 6 + 18 19 20 22 1 0.000 5.92 3 + 18 23 25 26 1 180.000 33.5 2 + 23 25 26 30 1 180.000 1.0 6 + 26 25 29 28 1 180.000 1.0 6 + 25 26 27 28 1 0.000 5.92 3 + 25 26 30 32 1 0.000 1.0 6 + 26 27 28 29 1 0.000 5.92 3 + 27 28 29 25 1 0.000 5.92 3 + 26 30 32 34 1 180.000 33.5 2 + 30 32 34 38 1 180.000 1.0 6 + 32 34 35 36 1 0.000 5.92 3 + 32 34 38 40 1 0.000 1.0 6 + 34 35 36 37 1 0.000 1.26 3 + 34 38 40 42 1 180.000 33.5 2 + 38 40 42 47 1 180.000 1.0 6 + 40 42 43 44 1 0.000 5.92 3 + 40 42 47 49 1 0.000 1.0 6 + 42 43 44 46 1 0.000 5.92 3 + 42 47 49 51 1 180.000 33.5 2 + 47 49 51 53 1 180.000 1.0 6 + 49 51 53 55 1 0.000 1.0 6 + 51 53 55 57 1 180.000 33.5 2 + 53 55 57 62 1 180.000 1.0 6 + 55 57 58 59 1 0.000 5.92 3 + 55 57 62 64 1 0.000 1.0 6 + 57 58 59 60 1 0.000 1.26 3 + 57 62 64 66 1 180.000 33.5 2 + 62 64 66 67 1 180.000 1.0 6 + 64 66 67 69 1 0.000 1.0 6 + 66 67 69 71 1 180.000 33.5 2 + 67 69 71 76 1 180.000 1.0 6 + 69 71 72 73 1 0.000 5.92 3 + 69 71 76 78 1 0.000 1.0 6 + 71 72 73 74 1 0.000 5.92 3 + 72 73 74 75 1 0.000 2.93 3 + 71 76 78 80 1 180.000 33.5 2 + 76 78 80 84 1 180.000 1.0 6 + 78 80 81 82 1 0.000 5.92 3 + 78 80 84 86 1 0.000 1.0 6 + 80 84 86 88 1 180.000 33.5 2 + 84 86 88 89 1 180.000 1.0 6 + 86 88 89 91 1 0.000 1.0 6 + 88 89 91 93 1 180.000 33.5 2 + 89 91 93 95 1 180.000 1.0 6 + 91 93 95 97 1 0.000 1.0 6 + 93 95 97 99 1 180.000 33.5 2 + 95 97 99 104 1 180.000 1.0 6 + 97 99 100 101 1 0.000 5.92 3 + 97 99 104 106 1 0.000 1.0 6 + 99 100 101 102 1 0.000 5.92 3 + 99 104 106 108 1 180.000 33.5 2 + 104 106 108 113 1 180.000 1.0 6 + 106 108 109 110 1 0.000 5.92 3 + 106 108 113 115 1 0.000 1.0 6 + 108 109 110 111 1 0.000 5.92 3 + 108 113 115 117 1 180.000 33.5 2 + 113 115 117 122 1 180.000 1.0 6 + 115 117 118 119 1 0.000 5.92 3 + 115 117 122 124 1 0.000 1.0 6 + 117 118 119 120 1 0.000 5.92 3 + 117 122 124 126 1 180.000 33.5 2 + 122 124 126 131 1 180.000 1.0 6 + 124 126 127 128 1 0.000 5.92 3 + 124 126 131 133 1 0.000 1.0 6 + 126 127 128 129 1 0.000 5.92 3 + 126 131 133 135 1 180.000 33.5 2 + 131 133 135 140 1 180.000 1.0 6 + 133 135 136 137 1 0.000 5.92 3 + 133 135 140 142 1 0.000 1.0 6 + 135 136 137 138 1 0.000 5.92 3 + 135 140 142 144 1 180.000 33.5 2 + 140 142 144 148 1 180.000 1.0 6 + 142 144 145 146 1 0.000 5.92 3 + 142 144 148 150 1 0.000 1.0 6 + 144 148 150 152 1 180.000 33.5 2 + 148 150 152 156 1 180.000 1.0 6 + 150 152 153 154 1 0.000 5.92 3 + 150 152 156 158 1 0.000 1.0 6 + 152 156 158 160 1 180.000 33.5 2 + 156 158 160 162 1 180.000 1.0 6 + 158 160 162 164 1 0.000 1.0 6 + 160 162 164 166 1 180.000 33.5 2 + 162 164 166 171 1 180.000 1.0 6 + 164 166 167 168 1 0.000 5.92 3 + 164 166 171 173 1 0.000 1.0 6 + 166 167 168 169 1 0.000 5.92 3 + 166 171 173 175 1 180.000 33.5 2 + 171 173 175 176 1 180.000 1.0 6 + 173 175 176 178 1 0.000 1.0 6 + 175 176 178 180 1 180.000 33.5 2 + 176 178 180 185 1 180.000 1.0 6 + 178 180 181 182 1 0.000 5.92 3 + 178 180 185 187 1 0.000 1.0 6 + 180 181 182 184 1 0.000 5.92 3 + 180 185 187 189 1 180.000 33.5 2 + 185 187 189 190 1 180.000 1.0 6 + 187 189 190 192 1 0.000 1.0 6 + 189 190 192 194 1 180.000 33.5 2 + 190 192 194 199 1 180.000 1.0 6 + 192 194 195 196 1 0.000 5.92 3 + 192 194 199 201 1 0.000 1.0 6 + 194 195 196 197 1 0.000 5.92 3 + 194 199 201 203 1 180.000 33.5 2 + 199 201 203 216 1 180.000 1.0 6 + 201 203 204 205 1 0.000 5.92 3 + 201 203 216 218 1 0.000 1.0 6 + 203 204 205 206 1 0.000 1.0 6 + 203 216 218 220 1 180.000 33.5 2 + 216 218 220 225 1 180.000 1.0 6 + 218 220 221 222 1 0.000 5.92 3 + 218 220 225 227 1 0.000 1.0 6 + 220 221 222 223 1 0.000 5.92 3 + 221 222 223 224 1 0.000 2.93 3 + 220 225 227 229 1 180.000 33.5 2 + 225 227 229 242 1 180.000 1.0 6 + 227 229 230 231 1 0.000 5.92 3 + 227 229 242 244 1 0.000 1.0 6 + 229 230 231 232 1 0.000 5.92 3 + 230 231 232 233 1 0.000 5.92 3 + 231 232 233 235 1 180.000 1.0 6 + 232 233 235 236 1 180.000 33.5 2 + 233 235 236 237 1 180.000 33.5 2 + 233 235 239 240 1 180.000 33.5 2 + 229 242 244 246 1 180.000 33.5 2 + 242 244 246 259 1 180.000 1.0 6 + 244 246 247 248 1 0.000 5.92 3 + 244 246 259 261 1 0.000 1.0 6 + 246 247 248 249 1 0.000 5.92 3 + 247 248 249 250 1 0.000 5.92 3 + 248 249 250 252 1 180.000 1.0 6 + 249 250 252 253 1 180.000 33.5 2 + 250 252 253 254 1 180.000 33.5 2 + 250 252 256 257 1 180.000 33.5 2 + 246 259 261 263 1 180.000 33.5 2 + 259 261 263 276 1 180.000 1.0 6 + 261 263 264 265 1 0.000 5.92 3 + 261 263 276 278 1 0.000 1.0 6 + 263 264 265 266 1 0.000 5.92 3 + 264 265 266 267 1 0.000 5.92 3 + 265 266 267 269 1 180.000 1.0 6 + 266 267 269 270 1 180.000 33.5 2 + 267 269 270 271 1 180.000 33.5 2 + 267 269 273 274 1 180.000 33.5 2 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 + 5 1 14 6 2 35.26439 334.84617 + 14 5 16 15 2 0.0 167.42309 + 16 14 18 17 2 0.0 167.42309 + 18 16 23 19 2 35.26439 334.84617 + 18 21 20 19 2 35.26439 334.84617 + 23 18 25 24 2 0.0 167.42309 + 25 23 26 29 2 0.0 167.42309 + 26 25 30 27 2 35.26439 334.84617 + 30 26 32 31 2 0.0 167.42309 + 32 30 34 33 2 0.0 167.42309 + 34 32 38 35 2 35.26439 334.84617 + 38 34 40 39 2 0.0 167.42309 + 40 38 42 41 2 0.0 167.42309 + 42 40 47 43 2 35.26439 334.84617 + 42 45 44 43 2 35.26439 334.84617 + 47 42 49 48 2 0.0 167.42309 + 49 47 51 50 2 0.0 167.42309 + 51 49 53 52 2 35.26439 334.84617 + 53 51 55 54 2 0.0 167.42309 + 55 53 57 56 2 0.0 167.42309 + 57 55 62 58 2 35.26439 334.84617 + 57 61 59 58 2 35.26439 334.84617 + 62 57 64 63 2 0.0 167.42309 + 64 62 66 65 2 0.0 167.42309 + 67 66 69 68 2 0.0 167.42309 + 69 67 71 70 2 0.0 167.42309 + 71 69 76 72 2 35.26439 334.84617 + 76 71 78 77 2 0.0 167.42309 + 78 76 80 79 2 0.0 167.42309 + 80 78 84 81 2 35.26439 334.84617 + 80 82 83 81 2 35.26439 334.84617 + 84 80 86 85 2 0.0 167.42309 + 86 84 88 87 2 0.0 167.42309 + 89 88 91 90 2 0.0 167.42309 + 91 89 93 92 2 0.0 167.42309 + 93 91 95 94 2 35.26439 334.84617 + 95 93 97 96 2 0.0 167.42309 + 97 95 99 98 2 0.0 167.42309 + 99 97 104 100 2 35.26439 334.84617 + 100 102 103 101 2 35.26439 334.84617 + 104 99 106 105 2 0.0 167.42309 + 106 104 108 107 2 0.0 167.42309 + 108 106 113 109 2 35.26439 334.84617 + 109 111 112 110 2 35.26439 334.84617 + 113 108 115 114 2 0.0 167.42309 + 115 113 117 116 2 0.0 167.42309 + 117 115 122 118 2 35.26439 334.84617 + 118 120 121 119 2 35.26439 334.84617 + 122 117 124 123 2 0.0 167.42309 + 124 122 126 125 2 0.0 167.42309 + 126 124 131 127 2 35.26439 334.84617 + 127 129 130 128 2 35.26439 334.84617 + 131 126 133 132 2 0.0 167.42309 + 133 131 135 134 2 0.0 167.42309 + 135 133 140 136 2 35.26439 334.84617 + 136 138 139 137 2 35.26439 334.84617 + 140 135 142 141 2 0.0 167.42309 + 142 140 144 143 2 0.0 167.42309 + 144 142 148 145 2 35.26439 334.84617 + 144 146 147 145 2 35.26439 334.84617 + 148 144 150 149 2 0.0 167.42309 + 150 148 152 151 2 0.0 167.42309 + 152 150 156 153 2 35.26439 334.84617 + 152 154 155 153 2 35.26439 334.84617 + 156 152 158 157 2 0.0 167.42309 + 158 156 160 159 2 0.0 167.42309 + 160 158 162 161 2 35.26439 334.84617 + 162 160 164 163 2 0.0 167.42309 + 164 162 166 165 2 0.0 167.42309 + 166 164 171 167 2 35.26439 334.84617 + 167 169 170 168 2 35.26439 334.84617 + 171 166 173 172 2 0.0 167.42309 + 173 171 175 174 2 0.0 167.42309 + 176 175 178 177 2 0.0 167.42309 + 178 176 180 179 2 0.0 167.42309 + 180 178 185 181 2 35.26439 334.84617 + 180 183 182 181 2 35.26439 334.84617 + 185 180 187 186 2 0.0 167.42309 + 187 185 189 188 2 0.0 167.42309 + 190 189 192 191 2 0.0 167.42309 + 192 190 194 193 2 0.0 167.42309 + 194 192 199 195 2 35.26439 334.84617 + 195 197 198 196 2 35.26439 334.84617 + 199 194 201 200 2 0.0 167.42309 + 201 199 203 202 2 0.0 167.42309 + 203 201 216 204 2 35.26439 334.84617 + 204 208 206 205 2 0.0 167.42309 + 205 206 210 214 2 0.0 167.42309 + 205 208 212 214 2 0.0 167.42309 + 206 205 210 207 2 0.0 167.42309 + 206 205 208 212 2 0.0 167.42309 + 206 210 214 212 2 0.0 167.42309 + 208 205 212 209 2 0.0 167.42309 + 208 205 206 210 2 0.0 167.42309 + 208 212 214 210 2 0.0 167.42309 + 210 214 206 211 2 0.0 167.42309 + 212 214 208 213 2 0.0 167.42309 + 214 210 212 215 2 0.0 167.42309 + 216 203 218 217 2 0.0 167.42309 + 218 216 220 219 2 0.0 167.42309 + 220 218 225 221 2 35.26439 334.84617 + 225 220 227 226 2 0.0 167.42309 + 227 225 229 228 2 0.0 167.42309 + 229 227 242 230 2 35.26439 334.84617 + 233 232 235 234 2 0.0 167.42309 + 233 239 236 235 2 0.0 167.42309 + 235 238 237 236 2 0.0 167.42309 + 235 241 240 239 2 0.0 167.42309 + 242 229 244 243 2 0.0 167.42309 + 244 242 246 245 2 0.0 167.42309 + 246 244 259 247 2 35.26439 334.84617 + 250 249 252 251 2 0.0 167.42309 + 250 256 253 252 2 0.0 167.42309 + 252 255 254 253 2 0.0 167.42309 + 252 258 257 256 2 0.0 167.42309 + 259 246 261 260 2 0.0 167.42309 + 261 259 263 262 2 0.0 167.42309 + 263 261 276 264 2 35.26439 334.84617 + 267 266 269 268 2 0.0 167.42309 + 267 273 270 269 2 0.0 167.42309 + 269 272 271 270 2 0.0 167.42309 + 269 275 274 273 2 0.0 167.42309 + 276 263 278 277 2 0.0 167.42309 + +; Include Position restraint file +; position restraints for a_66 and a_88 of Generated by trjconv : Protein t= 9170.00000 + +[ position_restraints ] +; i funct fcx fcy fcz + 66 1 400 400 0 + 88 1 400 400 0 + 220 1 400 400 0 + + +; Include water topology +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass + 1 OW_ 1 SOL OW 1 -0.82 15.99940 + 2 H_ 1 SOL HW1 1 0.41 1.00800 + 3 H_ 1 SOL HW2 1 0.41 1.00800 + +[ settles ] +; OW funct doh dhh +1 1 0.1 0.16330 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 + + +; Include topology for ions +[ moleculetype ] +; molname nrexcl +CU1 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU1+ 1 CU1 CU 1 1 63.54600 + +[ moleculetype ] +; molname nrexcl +CU 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU2+ 1 CU CU 1 2 63.54600 + +[ moleculetype ] +; molname nrexcl +ZN 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 ZN2+ 1 ZN ZN 1 2 65.37000 + +[ moleculetype ] +; molname nrexcl +MG 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 MG2+ 1 MG MG 1 2 24.30500 + +[ moleculetype ] +; molname nrexcl +CA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CA2+ 1 CA CA 1 2 40.08000 + +[ moleculetype ] +; molname nrexcl +NA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 NA+_ 1 NA NA 1 1 22.9898 + +[ moleculetype ] +; molname nrexcl +CL 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CL-_ 1 CL CL 1 -1 35.45300 + +[ system ] +; Name +Protein + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +Protein_chain_B 1 + +POPC 142 +PIP2 1 +SOL 6596 +NA 37 +CL 40 -- GitLab