From 0e32cc952cb6af05796a7b3dba7746769d28af6c Mon Sep 17 00:00:00 2001
From: Piero Gasparotto <piero.gasparotto@gmail.com>
Date: Wed, 5 Aug 2015 16:30:29 +0200
Subject: [PATCH] Working pamm collective variables and tests based on real
data
---
.../rt-pamm-periodic/2D-testc-0.75.pammp | 8 +
regtest/multicolvar/rt-pamm-periodic/M1d.pdb | 384 ++
.../multicolvar/rt-pamm-periodic/M1d_open.xyz | 2292 ++++++++++++
.../{rt-pamm => rt-pamm-periodic}/Makefile | 0
.../rt-pamm-periodic/colvar.reference | 7 +
regtest/multicolvar/rt-pamm-periodic/config | 3 +
.../rt-pamm-periodic/deriv.reference | 3079 +++++++++++++++++
.../multicolvar/rt-pamm-periodic/plumed.dat | 61 +
regtest/multicolvar/rt-pamm/clusters.dat | 3 -
regtest/multicolvar/rt-pamm/colvar.reference | 6 -
regtest/multicolvar/rt-pamm/config | 4 -
regtest/multicolvar/rt-pamm/deriv.reference | 226 --
regtest/multicolvar/rt-pamm/plumed.dat | 9 -
regtest/multicolvar/rt-pamm/test.pdb | 11 -
src/multicolvar/PAMM.cpp | 13 +-
src/tools/KernelFunctions.cpp | 86 +-
src/tools/MolDataClass.cpp | 5 +-
src/tools/Tools.cpp | 11 +
src/tools/Tools.h | 2 +
19 files changed, 5922 insertions(+), 288 deletions(-)
create mode 100755 regtest/multicolvar/rt-pamm-periodic/2D-testc-0.75.pammp
create mode 100755 regtest/multicolvar/rt-pamm-periodic/M1d.pdb
create mode 100755 regtest/multicolvar/rt-pamm-periodic/M1d_open.xyz
rename regtest/multicolvar/{rt-pamm => rt-pamm-periodic}/Makefile (100%)
create mode 100755 regtest/multicolvar/rt-pamm-periodic/colvar.reference
create mode 100644 regtest/multicolvar/rt-pamm-periodic/config
create mode 100755 regtest/multicolvar/rt-pamm-periodic/deriv.reference
create mode 100755 regtest/multicolvar/rt-pamm-periodic/plumed.dat
delete mode 100755 regtest/multicolvar/rt-pamm/clusters.dat
delete mode 100644 regtest/multicolvar/rt-pamm/colvar.reference
delete mode 100644 regtest/multicolvar/rt-pamm/config
delete mode 100644 regtest/multicolvar/rt-pamm/deriv.reference
delete mode 100644 regtest/multicolvar/rt-pamm/plumed.dat
delete mode 100644 regtest/multicolvar/rt-pamm/test.pdb
diff --git a/regtest/multicolvar/rt-pamm-periodic/2D-testc-0.75.pammp b/regtest/multicolvar/rt-pamm-periodic/2D-testc-0.75.pammp
new file mode 100755
index 000000000..651fe2972
--- /dev/null
+++ b/regtest/multicolvar/rt-pamm-periodic/2D-testc-0.75.pammp
@@ -0,0 +1,8 @@
+#! FIELDS weight center-phi center-psi width-phi-phi width-phi-psi width-psi-phi width-psi-psi
+ 2.97197455E-0001 -1.91983118E+0000 2.25029540E+0000 2.45960237E-0001 -1.30615381E-0001 -1.30615381E-0001 2.40239117E-0001
+ 2.29131448E-0002 1.39809354E+0000 9.54585380E-0002 9.61755708E-0002 -3.55657919E-0002 -3.55657919E-0002 1.06147253E-0001
+ 5.06676398E-0001 -1.09648066E+0000 -7.17867907E-0001 1.40523052E-0001 -1.05385552E-0001 -1.05385552E-0001 1.63290557E-0001
+ 8.38235835E-0003 1.34746362E+0000 -2.92912242E+0000 1.50601708E-0001 -1.16056708E-0001 -1.16056708E-0001 2.58187042E-0001
+ 1.34976025E-0001 -1.12488647E+0000 2.46856186E+0000 6.47837871E-0002 -5.48993853E-0002 -5.48993853E-0002 1.28240303E-0001
+ 2.62404899E-0002 9.93277439E-0001 6.63990207E-0001 3.77594608E-0002 -2.13908228E-0002 -2.13908228E-0002 7.02294006E-0002
+ 3.61412967E-0003 9.92586372E-0001 -2.28743740E+0000 6.13474371E-0002 9.32283874E-0003 9.32283874E-0003 4.90062255E-0002
diff --git a/regtest/multicolvar/rt-pamm-periodic/M1d.pdb b/regtest/multicolvar/rt-pamm-periodic/M1d.pdb
new file mode 100755
index 000000000..dafe4599d
--- /dev/null
+++ b/regtest/multicolvar/rt-pamm-periodic/M1d.pdb
@@ -0,0 +1,384 @@
+ATOM 1 CH3 ACE 1 -0.595 0.734 0.353 1.00 0.00 C
+ATOM 2 C ACE 1 0.767 0.829 -0.308 1.00 0.00 C
+ATOM 3 O ACE 1 0.968 -0.029 -1.182 1.00 0.00 O
+ATOM 4 1HH3 ACE 1 -0.561 0.034 1.174 1.00 0.00 H
+ATOM 5 2HH3 ACE 1 -0.893 1.700 0.729 1.00 0.00 H
+ATOM 6 3HH3 ACE 1 -1.329 0.397 -0.363 1.00 0.00 H
+ATOM 7 N ILE 2 1.690 1.863 0.144 1.00 0.00 N
+ATOM 8 CA ILE 2 3.072 1.651 -0.331 1.00 0.00 C
+ATOM 9 C ILE 2 3.764 0.613 0.562 1.00 0.00 C
+ATOM 10 O ILE 2 4.573 -0.034 -0.032 1.00 0.00 O
+ATOM 11 CB ILE 2 3.889 3.018 -0.442 1.00 0.00 C
+ATOM 12 CG1 ILE 2 3.232 4.139 -1.328 1.00 0.00 C
+ATOM 13 CG2 ILE 2 5.348 2.816 -0.991 1.00 0.00 C
+ATOM 14 CD1 ILE 2 3.885 5.542 -1.314 1.00 0.00 C
+ATOM 15 H ILE 2 1.450 2.640 0.859 1.00 0.00 H
+ATOM 16 HA ILE 2 3.101 1.264 -1.352 1.00 0.00 H
+ATOM 17 HB ILE 2 3.943 3.412 0.587 1.00 0.00 H
+ATOM 18 HG11 ILE 2 2.203 4.349 -0.994 1.00 0.00 H
+ATOM 19 HG12 ILE 2 3.147 3.761 -2.364 1.00 0.00 H
+ATOM 20 HG21 ILE 2 5.936 2.093 -0.394 1.00 0.00 H
+ATOM 21 HG22 ILE 2 5.331 2.457 -2.036 1.00 0.00 H
+ATOM 22 HG23 ILE 2 5.972 3.714 -0.961 1.00 0.00 H
+ATOM 23 HD11 ILE 2 3.917 5.965 -0.294 1.00 0.00 H
+ATOM 24 HD12 ILE 2 4.926 5.519 -1.696 1.00 0.00 H
+ATOM 25 HD13 ILE 2 3.332 6.248 -1.947 1.00 0.00 H
+ATOM 26 N TRP 3 3.434 0.407 1.975 1.00 0.00 N
+ATOM 27 CA TRP 3 4.064 -0.813 2.521 1.00 0.00 C
+ATOM 28 C TRP 3 3.348 -2.098 2.106 1.00 0.00 C
+ATOM 29 O TRP 3 4.153 -3.047 2.356 1.00 0.00 O
+ATOM 30 CB TRP 3 4.069 -0.724 4.075 1.00 0.00 C
+ATOM 31 CG TRP 3 4.917 0.409 4.668 1.00 0.00 C
+ATOM 32 CD1 TRP 3 4.401 1.630 5.148 1.00 0.00 C
+ATOM 33 CD2 TRP 3 6.283 0.480 4.840 1.00 0.00 C
+ATOM 34 CE2 TRP 3 6.578 1.726 5.449 1.00 0.00 C
+ATOM 35 CE3 TRP 3 7.325 -0.429 4.523 1.00 0.00 C
+ATOM 36 NE1 TRP 3 5.420 2.467 5.636 1.00 0.00 N
+ATOM 37 CZ2 TRP 3 7.911 2.056 5.777 1.00 0.00 C
+ATOM 38 CZ3 TRP 3 8.634 -0.080 4.855 1.00 0.00 C
+ATOM 39 CH2 TRP 3 8.923 1.142 5.478 1.00 0.00 C
+ATOM 40 H TRP 3 2.852 0.985 2.546 1.00 0.00 H
+ATOM 41 HA TRP 3 5.113 -0.913 2.211 1.00 0.00 H
+ATOM 42 HB1 TRP 3 4.461 -1.666 4.506 1.00 0.00 H
+ATOM 43 HB2 TRP 3 3.031 -0.647 4.449 1.00 0.00 H
+ATOM 44 HD1 TRP 3 3.348 1.881 5.138 1.00 0.00 H
+ATOM 45 HE1 TRP 3 5.336 3.408 6.037 1.00 0.00 H
+ATOM 46 HE3 TRP 3 7.113 -1.371 4.035 1.00 0.00 H
+ATOM 47 HZ2 TRP 3 8.137 3.000 6.250 1.00 0.00 H
+ATOM 48 HZ3 TRP 3 9.440 -0.764 4.627 1.00 0.00 H
+ATOM 49 HH2 TRP 3 9.945 1.380 5.732 1.00 0.00 H
+ATOM 50 N NLE 4 2.035 -2.223 1.520 1.00 0.00 N
+ATOM 51 CA NLE 4 1.818 -3.504 0.817 1.00 0.00 C
+ATOM 52 C NLE 4 2.305 -3.465 -0.636 1.00 0.00 C
+ATOM 53 O NLE 4 2.316 -4.643 -1.054 1.00 0.00 O
+ATOM 54 CB NLE 4 0.310 -3.885 0.892 1.00 0.00 C
+ATOM 55 CG NLE 4 -0.368 -4.069 2.282 1.00 0.00 C
+ATOM 56 CD NLE 4 -1.835 -4.474 2.088 1.00 0.00 C
+ATOM 57 CE NLE 4 -2.575 -4.584 3.434 1.00 0.00 C
+ATOM 58 H NLE 4 1.324 -1.480 1.480 1.00 0.00 H
+ATOM 59 HA NLE 4 2.342 -4.348 1.258 1.00 0.00 H
+ATOM 60 HB1 NLE 4 0.182 -4.835 0.335 1.00 0.00 H
+ATOM 61 HB2 NLE 4 -0.269 -3.122 0.340 1.00 0.00 H
+ATOM 62 HG1 NLE 4 -0.333 -3.093 2.807 1.00 0.00 H
+ATOM 63 HG2 NLE 4 -2.390 -3.733 1.482 1.00 0.00 H
+ATOM 64 HD1 NLE 4 -1.934 -5.452 1.579 1.00 0.00 H
+ATOM 65 HD2 NLE 4 0.129 -4.806 2.913 1.00 0.00 H
+ATOM 66 HE1 NLE 4 -2.645 -3.598 3.893 1.00 0.00 H
+ATOM 67 HE2 NLE 4 -2.029 -5.256 4.096 1.00 0.00 H
+ATOM 68 HE3 NLE 4 -3.578 -4.978 3.265 1.00 0.00 H
+ATOM 69 N SFO 5 2.654 -2.314 -1.404 1.00 0.00 N
+ATOM 70 CA SFO 5 3.309 -2.618 -2.706 1.00 0.00 C
+ATOM 71 C SFO 5 4.836 -2.746 -2.564 1.00 0.00 C
+ATOM 72 O SFO 5 5.335 -3.354 -3.451 1.00 0.00 O
+ATOM 73 CB1 SFO 5 2.893 -1.512 -3.740 1.00 0.00 C
+ATOM 74 CG SFO 5 3.397 -1.667 -5.201 1.00 0.00 C
+ATOM 75 H SFO 5 2.527 -1.271 -1.128 1.00 0.00 H
+ATOM 76 HB11 SFO 5 3.256 -0.538 -3.352 1.00 0.00 H
+ATOM 77 HG1 SFO 5 4.502 -1.675 -5.261 1.00 0.00 H
+ATOM 78 HG2 SFO 5 3.039 -2.609 -5.655 1.00 0.00 H
+ATOM 79 CD SFO 5 2.932 -0.510 -6.105 1.00 0.00 C
+ATOM 80 CE SFO 5 2.623 -1.050 -7.513 1.00 0.00 C
+ATOM 81 CZ SFO 5 1.482 -0.227 -8.139 1.00 0.00 C
+ATOM 82 CB2 SFO 5 2.858 -3.935 -3.363 1.00 0.00 C
+ATOM 83 HB12 SFO 5 1.809 -1.483 -3.847 1.00 0.00 H
+ATOM 84 HE SFO 5 3.134 -1.885 -7.993 1.00 0.00 H
+ATOM 85 HD1 SFO 5 3.719 0.242 -6.167 1.00 0.00 H
+ATOM 86 HD2 SFO 5 2.033 -0.060 -5.684 1.00 0.00 H
+ATOM 87 HB21 SFO 5 2.676 -4.684 -2.592 1.00 0.00 H
+ATOM 88 HZ1 SFO 5 1.037 -0.541 -9.083 1.00 0.00 H
+ATOM 89 HZ2 SFO 5 1.119 0.670 -7.638 1.00 0.00 H
+ATOM 90 HB22 SFO 5 3.636 -4.290 -4.039 1.00 0.00 H
+ATOM 91 HB23 SFO 5 1.939 -3.764 -3.925 1.00 0.00 H
+ATOM 92 N GLN 6 5.598 -2.148 -1.503 1.00 0.00 N
+ATOM 93 CA GLN 6 6.918 -2.722 -1.246 1.00 0.00 C
+ATOM 94 C GLN 6 6.855 -4.005 -0.406 1.00 0.00 C
+ATOM 95 O GLN 6 7.889 -4.690 -0.460 1.00 0.00 O
+ATOM 96 CB GLN 6 7.740 -1.614 -0.542 1.00 0.00 C
+ATOM 97 CG GLN 6 9.257 -1.870 -0.232 1.00 0.00 C
+ATOM 98 CD GLN 6 10.109 -0.838 0.519 1.00 0.00 C
+ATOM 99 NE2 GLN 6 9.651 0.090 1.312 1.00 0.00 N
+ATOM 100 OE1 GLN 6 11.335 -0.921 0.390 1.00 0.00 O
+ATOM 101 H GLN 6 5.264 -1.463 -0.872 1.00 0.00 H
+ATOM 102 HA GLN 6 7.435 -2.993 -2.169 1.00 0.00 H
+ATOM 103 HB1 GLN 6 7.225 -1.389 0.416 1.00 0.00 H
+ATOM 104 HB2 GLN 6 7.697 -0.700 -1.167 1.00 0.00 H
+ATOM 105 HG1 GLN 6 9.784 -2.086 -1.179 1.00 0.00 H
+ATOM 106 HG2 GLN 6 9.353 -2.784 0.384 1.00 0.00 H
+ATOM 107 HE21 GLN 6 10.396 0.598 1.802 1.00 0.00 H
+ATOM 108 HE22 GLN 6 8.650 0.220 1.373 1.00 0.00 H
+ATOM 109 N GLY 7 5.701 -4.407 0.375 1.00 0.00 N
+ATOM 110 CA GLY 7 5.730 -5.816 0.783 1.00 0.00 C
+ATOM 111 C GLY 7 5.460 -6.783 -0.371 1.00 0.00 C
+ATOM 112 O GLY 7 6.119 -7.770 -0.309 1.00 0.00 O
+ATOM 113 H GLY 7 4.831 -3.867 0.570 1.00 0.00 H
+ATOM 114 HA1 GLY 7 4.973 -5.930 1.503 0.00 0.00 H
+ATOM 115 HA2 GLY 7 6.693 -6.096 1.231 1.00 0.00 H
+ATOM 116 N LEU 8 4.470 -6.459 -1.385 1.00 0.00 N
+ATOM 117 CA LEU 8 4.412 -7.409 -2.499 1.00 0.00 C
+ATOM 118 C LEU 8 5.462 -7.116 -3.564 1.00 0.00 C
+ATOM 119 O LEU 8 5.464 -8.103 -4.385 1.00 0.00 O
+ATOM 120 CB LEU 8 2.990 -7.374 -3.138 1.00 0.00 C
+ATOM 121 CG LEU 8 1.729 -7.724 -2.298 1.00 0.00 C
+ATOM 122 CD1 LEU 8 0.488 -7.568 -3.187 1.00 0.00 C
+ATOM 123 CD2 LEU 8 1.768 -9.136 -1.690 1.00 0.00 C
+ATOM 124 H LEU 8 3.884 -5.642 -1.404 1.00 0.00 H
+ATOM 125 HA LEU 8 4.592 -8.435 -2.168 1.00 0.00 H
+ATOM 126 HB1 LEU 8 3.000 -8.071 -3.999 1.00 0.00 H
+ATOM 127 HB2 LEU 8 2.840 -6.356 -3.544 1.00 0.00 H
+ATOM 128 HG LEU 8 1.651 -7.016 -1.456 1.00 0.00 H
+ATOM 129 HD11 LEU 8 0.410 -6.546 -3.606 1.00 0.00 H
+ATOM 130 HD12 LEU 8 0.496 -8.271 -4.042 1.00 0.00 H
+ATOM 131 HD13 LEU 8 -0.444 -7.748 -2.624 1.00 0.00 H
+ATOM 132 HD21 LEU 8 1.837 -9.924 -2.461 1.00 0.00 H
+ATOM 133 HD22 LEU 8 2.635 -9.259 -1.014 1.00 0.00 H
+ATOM 134 HD23 LEU 8 0.871 -9.345 -1.076 1.00 0.00 H
+ATOM 135 N SFO 9 6.300 -5.973 -3.665 1.00 0.00 N
+ATOM 136 CA SFO 9 7.439 -6.060 -4.594 1.00 0.00 C
+ATOM 137 C SFO 9 8.680 -6.552 -3.858 1.00 0.00 C
+ATOM 138 O SFO 9 9.489 -7.068 -4.618 1.00 0.00 O
+ATOM 139 CB1 SFO 9 7.669 -4.661 -5.248 1.00 0.00 C
+ATOM 140 CG SFO 9 8.765 -4.588 -6.354 1.00 0.00 C
+ATOM 141 CD SFO 9 9.005 -3.186 -6.912 1.00 0.00 C
+ATOM 142 CZ SFO 9 10.751 -2.246 -8.521 1.00 0.00 C
+ATOM 143 H SFO 9 6.260 -5.109 -3.086 1.00 0.00 H
+ATOM 144 HB11 SFO 9 7.898 -3.943 -4.436 1.00 0.00 H
+ATOM 145 HB12 SFO 9 6.718 -4.310 -5.696 1.00 0.00 H
+ATOM 146 HG1 SFO 9 8.472 -5.277 -7.172 1.00 0.00 H
+ATOM 147 HG2 SFO 9 9.725 -4.960 -5.935 1.00 0.00 H
+ATOM 148 HD1 SFO 9 9.288 -2.496 -6.084 1.00 0.00 H
+ATOM 149 HD2 SFO 9 8.066 -2.782 -7.344 1.00 0.00 H
+ATOM 150 CE SFO 9 10.073 -3.461 -7.940 1.00 0.00 C
+ATOM 151 CB2 SFO 9 7.193 -7.020 -5.772 1.00 0.00 C
+ATOM 152 HZ2 SFO 9 10.948 -1.379 -7.891 1.00 0.00 H
+ATOM 153 HZ1 SFO 9 11.044 -2.235 -9.571 1.00 0.00 H
+ATOM 154 HE SFO 9 10.338 -4.474 -8.244 1.00 0.00 H
+ATOM 155 HB21 SFO 9 6.900 -7.998 -5.390 1.00 0.00 H
+ATOM 156 HB22 SFO 9 8.106 -7.118 -6.360 1.00 0.00 H
+ATOM 157 HB23 SFO 9 6.397 -6.624 -6.403 1.00 0.00 H
+ATOM 158 N ARG 10 8.893 -6.445 -2.429 1.00 0.00 N
+ATOM 159 CA ARG 10 9.973 -7.312 -1.937 1.00 0.00 C
+ATOM 160 C ARG 10 9.522 -8.776 -1.856 1.00 0.00 C
+ATOM 161 O ARG 10 10.451 -9.499 -1.969 1.00 0.00 O
+ATOM 162 CB ARG 10 10.446 -6.756 -0.563 1.00 0.00 C
+ATOM 163 CG ARG 10 11.701 -7.450 0.040 1.00 0.00 C
+ATOM 164 CD ARG 10 12.132 -6.861 1.383 1.00 0.00 C
+ATOM 165 NE ARG 10 13.363 -7.568 1.865 1.00 0.00 N
+ATOM 166 CZ ARG 10 13.973 -7.459 3.041 1.00 0.00 C
+ATOM 167 NH1 ARG 10 13.571 -6.774 4.080 1.00 0.00 N1+
+ATOM 168 NH2 ARG 10 15.091 -8.100 3.177 1.00 0.00 N
+ATOM 169 H ARG 10 8.363 -5.912 -1.765 1.00 0.00 H
+ATOM 170 HA ARG 10 10.861 -7.279 -2.581 1.00 0.00 H
+ATOM 171 HB1 ARG 10 9.597 -6.801 0.147 1.00 0.00 H
+ATOM 172 HB2 ARG 10 10.675 -5.675 -0.669 1.00 0.00 H
+ATOM 173 HG1 ARG 10 12.532 -7.368 -0.693 1.00 0.00 H
+ATOM 174 HG2 ARG 10 11.497 -8.533 0.173 1.00 0.00 H
+ATOM 175 HD1 ARG 10 11.304 -6.962 2.119 1.00 0.00 H
+ATOM 176 HD2 ARG 10 12.323 -5.771 1.276 1.00 0.00 H
+ATOM 177 HE ARG 10 13.845 -8.216 1.231 1.00 0.00 H
+ATOM 178 HH11 ARG 10 12.683 -6.302 4.063 1.00 0.00 H
+ATOM 179 HH12 ARG 10 14.221 -6.775 4.885 1.00 0.00 H
+ATOM 180 HH21 ARG 10 15.408 -8.651 2.376 1.00 0.00 H
+ATOM 181 HH22 ARG 10 15.575 -8.012 4.072 1.00 0.00 H
+ATOM 182 N LEU 11 8.151 -9.208 -1.653 1.00 0.00 N
+ATOM 183 CA LEU 11 7.946 -10.639 -1.890 1.00 0.00 C
+ATOM 184 C LEU 11 7.911 -10.958 -3.391 1.00 0.00 C
+ATOM 185 O LEU 11 8.286 -12.073 -3.583 1.00 0.00 O
+ATOM 186 CB LEU 11 6.649 -11.144 -1.185 1.00 0.00 C
+ATOM 187 CG LEU 11 6.520 -11.081 0.368 1.00 0.00 C
+ATOM 188 CD1 LEU 11 5.158 -11.656 0.784 1.00 0.00 C
+ATOM 189 CD2 LEU 11 7.646 -11.827 1.106 1.00 0.00 C
+ATOM 190 H LEU 11 7.355 -8.584 -1.416 1.00 0.00 H
+ATOM 191 HA LEU 11 8.752 -11.245 -1.467 1.00 0.00 H
+ATOM 192 HB1 LEU 11 6.513 -12.206 -1.469 1.00 0.00 H
+ATOM 193 HB2 LEU 11 5.794 -10.588 -1.612 1.00 0.00 H
+ATOM 194 HG LEU 11 6.568 -10.034 0.692 1.00 0.00 H
+ATOM 195 HD11 LEU 11 4.319 -11.115 0.307 1.00 0.00 H
+ATOM 196 HD12 LEU 11 5.055 -12.724 0.512 1.00 0.00 H
+ATOM 197 HD13 LEU 11 4.999 -11.581 1.876 1.00 0.00 H
+ATOM 198 HD21 LEU 11 7.672 -12.902 0.855 1.00 0.00 H
+ATOM 199 HD22 LEU 11 8.637 -11.404 0.856 1.00 0.00 H
+ATOM 200 HD23 LEU 11 7.545 -11.742 2.205 1.00 0.00 H
+ATOM 201 N GLY 12 7.485 -10.109 -4.451 1.00 0.00 N
+ATOM 202 CA GLY 12 7.742 -10.654 -5.806 1.00 0.00 C
+ATOM 203 C GLY 12 9.204 -10.548 -6.237 1.00 0.00 C
+ATOM 204 O GLY 12 9.518 -11.398 -7.026 1.00 0.00 O
+ATOM 205 H GLY 12 7.114 -9.164 -4.444 1.00 0.00 H
+ATOM 206 HA1 GLY 12 7.159 -10.078 -6.462 0.00 0.00 H
+ATOM 207 HA2 GLY 12 7.447 -11.706 -5.893 1.00 0.00 H
+ATOM 208 N ASP 13 10.098 -9.548 -5.745 1.00 0.00 N
+ATOM 209 CA ASP 13 11.514 -9.729 -6.081 1.00 0.00 C
+ATOM 210 C ASP 13 12.212 -10.764 -5.184 1.00 0.00 C
+ATOM 211 O ASP 13 13.238 -11.222 -5.711 1.00 0.00 O
+ATOM 212 CB ASP 13 12.186 -8.323 -6.005 1.00 0.00 C
+ATOM 213 CG ASP 13 13.668 -8.196 -6.407 1.00 0.00 C
+ATOM 214 OD1 ASP 13 14.055 -8.738 -7.462 1.00 0.00 O
+ATOM 215 OD2 ASP 13 14.434 -7.575 -5.650 1.00 0.00 O1-
+ATOM 216 H ASP 13 9.855 -8.742 -5.098 1.00 0.00 H
+ATOM 217 HA ASP 13 11.647 -10.099 -7.103 1.00 0.00 H
+ATOM 218 HB1 ASP 13 12.101 -7.942 -4.971 1.00 0.00 H
+ATOM 219 HB2 ASP 13 11.651 -7.619 -6.664 1.00 0.00 H
+ATOM 220 N GLU 14 11.740 -11.131 -3.884 1.00 0.00 N
+ATOM 221 CA GLU 14 12.431 -12.261 -3.240 1.00 0.00 C
+ATOM 222 C GLU 14 11.836 -13.607 -3.658 1.00 0.00 C
+ATOM 223 O GLU 14 12.613 -14.542 -3.533 1.00 0.00 O
+ATOM 224 CB GLU 14 12.335 -12.067 -1.696 1.00 0.00 C
+ATOM 225 CG GLU 14 13.060 -13.086 -0.768 1.00 0.00 C
+ATOM 226 CD GLU 14 12.905 -12.935 0.734 1.00 0.00 C
+ATOM 227 OE1 GLU 14 11.941 -12.310 1.222 1.00 0.00 O
+ATOM 228 OE2 GLU 14 13.784 -13.467 1.443 1.00 0.00 O1-
+ATOM 229 H GLU 14 10.893 -10.724 -3.328 1.00 0.00 H
+ATOM 230 HA GLU 14 13.494 -12.294 -3.481 1.00 0.00 H
+ATOM 231 HB1 GLU 14 11.257 -12.064 -1.419 1.00 0.00 H
+ATOM 232 HB2 GLU 14 12.727 -11.061 -1.436 1.00 0.00 H
+ATOM 233 HG1 GLU 14 14.145 -13.101 -0.962 1.00 0.00 H
+ATOM 234 HG2 GLU 14 12.704 -14.102 -0.957 1.00 0.00 H
+ATOM 235 N ILE 15 10.479 -13.760 -4.081 1.00 0.00 N
+ATOM 236 CA ILE 15 10.127 -15.026 -4.735 1.00 0.00 C
+ATOM 237 C ILE 15 10.674 -15.072 -6.172 1.00 0.00 C
+ATOM 238 O ILE 15 10.913 -16.176 -6.548 1.00 0.00 O
+ATOM 239 CB ILE 15 8.547 -15.272 -4.699 1.00 0.00 C
+ATOM 240 CG1 ILE 15 7.810 -15.242 -3.311 1.00 0.00 C
+ATOM 241 CG2 ILE 15 8.112 -16.647 -5.317 1.00 0.00 C
+ATOM 242 CD1 ILE 15 6.269 -15.072 -3.370 1.00 0.00 C
+ATOM 243 H ILE 15 9.674 -13.033 -4.034 1.00 0.00 H
+ATOM 244 HA ILE 15 10.585 -15.857 -4.198 1.00 0.00 H
+ATOM 245 HB ILE 15 8.161 -14.422 -5.292 1.00 0.00 H
+ATOM 246 HG11 ILE 15 8.130 -14.411 -2.684 1.00 0.00 H
+ATOM 247 HG12 ILE 15 8.109 -16.132 -2.730 1.00 0.00 H
+ATOM 248 HG21 ILE 15 8.506 -16.801 -6.317 1.00 0.00 H
+ATOM 249 HG22 ILE 15 8.455 -17.489 -4.686 1.00 0.00 H
+ATOM 250 HG23 ILE 15 7.033 -16.763 -5.460 1.00 0.00 H
+ATOM 251 HD11 ILE 15 5.984 -14.138 -3.889 1.00 0.00 H
+ATOM 252 HD12 ILE 15 5.781 -15.911 -3.906 1.00 0.00 H
+ATOM 253 HD13 ILE 15 5.828 -15.040 -2.367 1.00 0.00 H
+ATOM 254 N ASN 16 10.838 -13.899 -7.015 1.00 0.00 N
+ATOM 255 CA ASN 16 11.624 -14.122 -8.243 1.00 0.00 C
+ATOM 256 C ASN 16 13.124 -14.232 -7.981 1.00 0.00 C
+ATOM 257 O ASN 16 13.690 -14.755 -8.956 1.00 0.00 O
+ATOM 258 CB ASN 16 11.409 -12.951 -9.256 1.00 0.00 C
+ATOM 259 CG ASN 16 10.034 -12.709 -9.898 1.00 0.00 C
+ATOM 260 ND2 ASN 16 9.391 -13.688 -10.477 1.00 0.00 N
+ATOM 261 OD1 ASN 16 9.534 -11.590 -9.947 1.00 0.00 O
+ATOM 262 H ASN 16 10.545 -12.928 -6.767 1.00 0.00 H
+ATOM 263 HA ASN 16 11.296 -15.048 -8.726 1.00 0.00 H
+ATOM 264 HB1 ASN 16 12.108 -13.077 -10.105 1.00 0.00 H
+ATOM 265 HB2 ASN 16 11.683 -12.008 -8.747 1.00 0.00 H
+ATOM 266 HD21 ASN 16 8.513 -13.365 -10.881 1.00 0.00 H
+ATOM 267 HD22 ASN 16 9.836 -14.597 -10.462 1.00 0.00 H
+ATOM 268 N ALA 17 13.806 -13.741 -6.813 1.00 0.00 N
+ATOM 269 CA ALA 17 15.162 -14.254 -6.629 1.00 0.00 C
+ATOM 270 C ALA 17 15.172 -15.663 -6.017 1.00 0.00 C
+ATOM 271 O ALA 17 16.226 -16.241 -6.226 1.00 0.00 O
+ATOM 272 CB ALA 17 15.887 -13.196 -5.778 1.00 0.00 C
+ATOM 273 H ALA 17 13.356 -13.174 -6.007 1.00 0.00 H
+ATOM 274 HA ALA 17 15.722 -14.339 -7.566 1.00 0.00 H
+ATOM 275 HB1 ALA 17 15.888 -12.204 -6.274 1.00 0.00 H
+ATOM 276 HB2 ALA 17 15.409 -13.059 -4.788 1.00 0.00 H
+ATOM 277 HB3 ALA 17 16.942 -13.460 -5.596 1.00 0.00 H
+ATOM 278 N TYR 18 14.073 -16.214 -5.263 1.00 0.00 N
+ATOM 279 CA TYR 18 14.137 -17.661 -5.048 1.00 0.00 C
+ATOM 280 C TYR 18 13.718 -18.459 -6.292 1.00 0.00 C
+ATOM 281 O TYR 18 14.171 -19.572 -6.275 1.00 0.00 O
+ATOM 282 CB TYR 18 13.176 -18.071 -3.887 1.00 0.00 C
+ATOM 283 CG TYR 18 13.430 -17.547 -2.454 1.00 0.00 C
+ATOM 284 CD1 TYR 18 14.708 -17.506 -1.886 1.00 0.00 C
+ATOM 285 CD2 TYR 18 12.321 -17.149 -1.687 1.00 0.00 C
+ATOM 286 CE1 TYR 18 14.861 -17.169 -0.544 1.00 0.00 C
+ATOM 287 CE2 TYR 18 12.481 -16.829 -0.347 1.00 0.00 C
+ATOM 288 CZ TYR 18 13.755 -16.809 0.218 1.00 0.00 C
+ATOM 289 OH TYR 18 13.916 -16.433 1.524 1.00 0.00 O
+ATOM 290 H TYR 18 13.176 -15.716 -4.916 1.00 0.00 H
+ATOM 291 HA TYR 18 15.150 -17.981 -4.783 1.00 0.00 H
+ATOM 292 HB1 TYR 18 13.178 -19.173 -3.802 1.00 0.00 H
+ATOM 293 HB2 TYR 18 12.147 -17.789 -4.186 1.00 0.00 H
+ATOM 294 HD1 TYR 18 15.570 -17.757 -2.501 1.00 0.00 H
+ATOM 295 HD2 TYR 18 11.346 -17.110 -2.176 1.00 0.00 H
+ATOM 296 HE1 TYR 18 15.842 -17.190 -0.086 1.00 0.00 H
+ATOM 297 HE2 TYR 18 11.610 -16.584 0.248 1.00 0.00 H
+ATOM 298 HH TYR 18 13.397 -17.019 2.080 1.00 0.00 H
+ATOM 299 N TYR 19 12.858 -17.967 -7.316 1.00 0.00 N
+ATOM 300 CA TYR 19 12.742 -18.775 -8.527 1.00 0.00 C
+ATOM 301 C TYR 19 13.945 -18.600 -9.458 1.00 0.00 C
+ATOM 302 O TYR 19 14.167 -19.560 -10.184 1.00 0.00 O
+ATOM 303 CB TYR 19 11.481 -18.365 -9.355 1.00 0.00 C
+ATOM 304 CG TYR 19 10.059 -18.560 -8.781 1.00 0.00 C
+ATOM 305 CD1 TYR 19 9.664 -19.675 -8.038 1.00 0.00 C
+ATOM 306 CD2 TYR 19 9.108 -17.566 -9.096 1.00 0.00 C
+ATOM 307 CE1 TYR 19 8.331 -19.838 -7.681 1.00 0.00 C
+ATOM 308 CE2 TYR 19 7.761 -17.779 -8.808 1.00 0.00 C
+ATOM 309 CZ TYR 19 7.388 -18.887 -8.045 1.00 0.00 C
+ATOM 310 OH TYR 19 6.078 -19.020 -7.663 1.00 0.00 O
+ATOM 311 H TYR 19 12.342 -16.995 -7.339 1.00 0.00 H
+ATOM 312 HA TYR 19 12.670 -19.837 -8.267 1.00 0.00 H
+ATOM 313 HB1 TYR 19 11.488 -18.937 -10.301 1.00 0.00 H
+ATOM 314 HB2 TYR 19 11.604 -17.298 -9.629 1.00 0.00 H
+ATOM 315 HD1 TYR 19 10.405 -20.420 -7.764 1.00 0.00 H
+ATOM 316 HD2 TYR 19 9.457 -16.654 -9.596 1.00 0.00 H
+ATOM 317 HE1 TYR 19 8.014 -20.710 -7.123 1.00 0.00 H
+ATOM 318 HE2 TYR 19 7.030 -17.053 -9.145 1.00 0.00 H
+ATOM 319 HH TYR 19 5.937 -18.470 -6.889 1.00 0.00 H
+ATOM 320 N ALA 20 14.687 -17.355 -9.514 1.00 0.00 N
+ATOM 321 CA ALA 20 15.914 -17.428 -10.319 1.00 0.00 C
+ATOM 322 C ALA 20 17.042 -18.192 -9.628 1.00 0.00 C
+ATOM 323 O ALA 20 17.763 -18.875 -10.385 1.00 0.00 O
+ATOM 324 CB ALA 20 16.295 -15.967 -10.633 1.00 0.00 C
+ATOM 325 H ALA 20 14.487 -16.444 -8.992 1.00 0.00 H
+ATOM 326 HA ALA 20 15.731 -17.944 -11.270 1.00 0.00 H
+ATOM 327 HB1 ALA 20 15.477 -15.437 -11.159 1.00 0.00 H
+ATOM 328 HB2 ALA 20 16.509 -15.389 -9.711 1.00 0.00 H
+ATOM 329 HB3 ALA 20 17.186 -15.899 -11.275 1.00 0.00 H
+ATOM 330 N ARG 21 17.225 -18.062 -8.181 1.00 0.00 N
+ATOM 331 CA ARG 21 18.237 -18.965 -7.627 1.00 0.00 C
+ATOM 332 C ARG 21 17.840 -20.450 -7.604 1.00 0.00 C
+ATOM 333 O ARG 21 18.807 -21.223 -7.707 1.00 0.00 O
+ATOM 334 CB ARG 21 18.521 -18.470 -6.174 1.00 0.00 C
+ATOM 335 CG ARG 21 19.660 -19.163 -5.386 1.00 0.00 C
+ATOM 336 CD ARG 21 19.815 -18.614 -3.962 1.00 0.00 C
+ATOM 337 NE ARG 21 20.956 -19.308 -3.282 1.00 0.00 N
+ATOM 338 CZ ARG 21 21.378 -19.192 -2.027 1.00 0.00 C
+ATOM 339 NH1 ARG 21 20.828 -18.495 -1.066 1.00 0.00 N1+
+ATOM 340 NH2 ARG 21 22.455 -19.842 -1.720 1.00 0.00 N
+ATOM 341 H ARG 21 16.715 -17.407 -7.580 1.00 0.00 H
+ATOM 342 HA ARG 21 19.138 -18.897 -8.254 1.00 0.00 H
+ATOM 343 HB1 ARG 21 17.568 -18.554 -5.607 1.00 0.00 H
+ATOM 344 HB2 ARG 21 18.760 -17.385 -6.213 1.00 0.00 H
+ATOM 345 HG1 ARG 21 20.606 -19.038 -5.950 1.00 0.00 H
+ATOM 346 HG2 ARG 21 19.466 -20.254 -5.328 1.00 0.00 H
+ATOM 347 HD1 ARG 21 18.868 -18.764 -3.398 1.00 0.00 H
+ATOM 348 HD2 ARG 21 19.986 -17.517 -3.995 1.00 0.00 H
+ATOM 349 HE ARG 21 21.534 -19.957 -3.829 1.00 0.00 H
+ATOM 350 HH11 ARG 21 19.968 -18.001 -1.238 1.00 0.00 H
+ATOM 351 HH12 ARG 21 21.333 -18.508 -0.165 1.00 0.00 H
+ATOM 352 HH21 ARG 21 22.887 -20.392 -2.467 1.00 0.00 H
+ATOM 353 HH22 ARG 21 22.797 -19.764 -0.762 1.00 0.00 H
+ATOM 354 N ARG 22 16.448 -20.848 -7.444 1.00 0.00 N
+ATOM 355 CA ARG 22 16.220 -22.283 -7.630 1.00 0.00 C
+ATOM 356 C ARG 22 16.338 -22.725 -9.087 1.00 0.00 C
+ATOM 357 O ARG 22 17.056 -23.673 -9.390 1.00 0.00 O
+ATOM 358 CB ARG 22 14.796 -22.591 -7.070 1.00 0.00 C
+ATOM 359 CG ARG 22 14.316 -24.060 -7.046 1.00 0.00 C
+ATOM 360 CD ARG 22 12.893 -24.201 -6.487 1.00 0.00 C
+ATOM 361 NE ARG 22 12.505 -25.647 -6.465 1.00 0.00 N
+ATOM 362 CZ ARG 22 11.339 -26.194 -6.139 1.00 0.00 C
+ATOM 363 NH1 ARG 22 10.233 -25.575 -5.816 1.00 0.00 N1+
+ATOM 364 NH2 ARG 22 11.292 -27.489 -6.143 1.00 0.00 N
+ATOM 365 H ARG 22 15.675 -20.211 -7.256 1.00 0.00 H
+ATOM 366 HA ARG 22 16.974 -22.849 -7.063 1.00 0.00 H
+ATOM 367 HB1 ARG 22 14.075 -21.978 -7.657 1.00 0.00 H
+ATOM 368 HB2 ARG 22 14.749 -22.210 -6.026 1.00 0.00 H
+ATOM 369 HG1 ARG 22 15.028 -24.657 -6.441 1.00 0.00 H
+ATOM 370 HG2 ARG 22 14.345 -24.483 -8.071 1.00 0.00 H
+ATOM 371 HD1 ARG 22 12.186 -23.612 -7.114 1.00 0.00 H
+ATOM 372 HD2 ARG 22 12.843 -23.764 -5.466 1.00 0.00 H
+ATOM 373 HE ARG 22 13.211 -26.350 -6.714 1.00 0.00 H
+ATOM 374 HH11 ARG 22 10.201 -24.569 -5.828 1.00 0.00 H
+ATOM 375 HH12 ARG 22 9.439 -26.189 -5.565 1.00 0.00 H
+ATOM 376 HH21 ARG 22 12.154 -27.977 -6.400 1.00 0.00 H
+ATOM 377 HH22 ARG 22 10.407 -27.930 -5.893 1.00 0.00 H
+ATOM 378 N NME 23 15.627 -21.987 -10.132 1.00 0.00 N
+ATOM 379 CH3 NME 23 16.169 -22.344 -11.420 1.00 0.00 C
+ATOM 380 H NME 23 14.888 -21.273 -9.959 1.00 0.00 H
+ATOM 381 HH31 NME 23 17.241 -22.202 -11.437 1.00 0.00 H
+ATOM 382 HH32 NME 23 15.946 -23.378 -11.638 1.00 0.00 H
+ATOM 383 HH33 NME 23 15.734 -21.723 -12.191 1.00 0.00 H
+END
diff --git a/regtest/multicolvar/rt-pamm-periodic/M1d_open.xyz b/regtest/multicolvar/rt-pamm-periodic/M1d_open.xyz
new file mode 100755
index 000000000..c6ab155b7
--- /dev/null
+++ b/regtest/multicolvar/rt-pamm-periodic/M1d_open.xyz
@@ -0,0 +1,2292 @@
+380
+# CELL(abcABC): 55.598 55.569 55.569 90.00 90.00 90.00
+ 1HH3 17.040001 39.639996 31.680000
+ CH3 16.879999 38.759998 31.080000
+ 2HH3 16.120001 39.139999 30.399998
+ 3HH3 16.379999 37.880001 31.440001
+ C 18.240000 38.419994 30.459999
+ O 18.459999 37.419998 29.859999
+ N 19.200001 39.299999 30.699999
+ H 18.920000 40.139999 31.200001
+ CA 20.620001 39.239998 30.260000
+ HA 20.719999 38.860001 29.219997
+ CB 21.299999 40.660000 30.440001
+ HB 21.059999 40.880001 31.459999
+ CG2 22.840000 40.619999 30.260000
+ 1HG2 23.180000 40.079998 29.360001
+ 2HG2 23.200001 41.639999 30.120001
+ 3HG2 23.200001 40.060001 31.099998
+ CG1 20.620001 41.619995 29.360001
+ 1HG1 19.540001 41.639999 29.519999
+ 2HG1 20.840000 41.279999 28.340000
+ CD 21.080000 43.099995 29.479998
+ HD1 20.400000 43.660000 28.840000
+ HD2 20.980000 43.380001 30.540001
+ HD3 22.120001 43.200001 29.180000
+ C 21.340000 38.139999 31.059998
+ O 22.080000 37.359997 30.379999
+ N 21.020000 37.880001 32.299999
+ H 20.420000 38.520000 32.779999
+ CA 21.520000 36.739998 33.040001
+ HA 22.559999 36.720001 32.740002
+ CB 21.540001 37.000000 34.580002
+ HB1 21.879999 36.060001 35.060001
+ HB2 20.520000 37.180000 34.859997
+ CG 22.459999 38.119999 35.079998
+ CD1 22.020000 39.119995 35.860001
+ HD1 20.980000 39.159996 36.119999
+ NE1 23.100000 40.020000 36.080002
+ HE1 22.959999 40.919994 36.540001
+ CE2 24.259998 39.619999 35.459999
+ CZ2 25.559999 40.099998 35.459999
+ HZ2 25.760000 41.099998 35.799999
+ CH2 26.520000 39.419994 34.740002
+ HH2 27.520000 39.840000 34.720001
+ CZ3 26.280001 38.160000 34.159996
+ HZ3 26.959999 37.639999 33.540001
+ CE3 24.940001 37.680000 34.139999
+ HE3 24.700001 36.739998 33.660000
+ CD2 23.940001 38.340000 34.859997
+ C 21.000000 35.400002 32.599998
+ O 21.719997 34.419998 32.680000
+ N 19.780001 35.340000 32.040001
+ H 19.200001 36.179996 31.999998
+ CA 19.200001 34.159996 31.440001
+ HA 19.400000 33.259998 32.019997
+ CB 17.639999 34.180000 31.400000
+ HB1 17.360001 33.279999 30.840000
+ HB2 17.299999 35.020000 30.780001
+ CG 16.860001 34.240002 32.719997
+ HG1 17.000000 35.259995 33.040001
+ HG2 15.780000 34.159996 32.459995
+ CD 17.200001 33.099998 33.679996
+ HD1 17.139999 32.180000 33.139999
+ HD2 18.260000 33.199997 33.899998
+ CE 16.299999 33.040001 34.959995
+ HE1 15.259999 32.820000 34.700001
+ HE2 16.260000 34.020000 35.419998
+ HE3 16.719999 32.480000 35.779999
+ C 19.719999 33.939999 30.020000
+ O 20.160000 32.779999 29.900000
+ N 19.740000 34.840000 29.080000
+ H 19.480000 35.779999 29.379999
+ CA 20.400000 34.700001 27.780001
+ CB1 20.240000 36.099995 27.139997
+ 1HB1 20.639999 36.900002 27.760000
+ 2HB1 19.139999 36.179996 27.059999
+ CB2 19.580000 33.679996 26.980000
+ 1HB2 19.719999 32.680000 27.419998
+ 2HB2 19.920000 33.540001 25.959997
+ 3HB2 18.520000 33.939999 26.860001
+ CG 20.879999 36.200001 25.700001
+ HG1 21.959999 36.139996 25.739998
+ HG2 20.459999 35.360001 25.119999
+ CD 20.600000 37.499996 25.000000
+ HD1 20.820000 38.340000 25.680000
+ HD2 19.520000 37.520000 24.780001
+ CE 21.260000 37.599998 23.639999
+ HE 22.160000 38.199997 23.459997
+ CZ 20.740000 36.879997 22.539999
+ HZ1 21.240000 36.839996 21.580000
+ HZ2 19.820000 36.359997 22.700001
+ C 21.900000 34.339996 27.979998
+ O 22.379999 33.320000 27.459999
+ N 22.660000 34.919998 28.900000
+ H 22.320000 35.799999 29.320000
+ CA 24.040001 34.540001 29.320000
+ HA 24.620001 34.599995 28.420000
+ CB 24.719999 35.500000 30.279999
+ HB1 24.440001 35.180000 31.279999
+ HB2 24.360001 36.540001 30.239998
+ CG 26.240000 35.459999 30.039999
+ HG1 26.459999 35.759998 29.000000
+ HG2 26.540001 34.419998 30.159998
+ CD 26.980000 36.320000 30.999998
+ OE1 27.340000 35.900002 32.059998
+ NE2 27.320000 37.520000 30.699999
+ 1HE2 28.000002 37.939995 31.299997
+ 2HE2 27.000000 37.939995 29.819998
+ C 24.200001 33.019997 29.780001
+ O 25.180000 32.400002 29.360001
+ N 23.340000 32.459995 30.619999
+ H 22.559999 32.939995 31.020000
+ CA 23.240000 31.059998 30.999998
+ HA1 22.379999 30.980000 31.659998
+ HA2 24.160000 30.699999 31.459999
+ C 22.920000 30.120001 29.840000
+ O 23.559999 29.040001 29.799999
+ N 22.219999 30.519999 28.799999
+ H 21.719997 31.400000 28.819998
+ CA 22.080000 29.619999 27.639997
+ HA 21.959999 28.600000 28.019999
+ CB 20.799999 29.879997 26.980000
+ HB1 20.760000 29.360001 26.039999
+ HB2 20.620001 30.899998 26.620001
+ CG 19.480000 29.420000 27.680000
+ HG 19.139999 30.179998 28.420000
+ CD1 18.280001 29.240000 26.620001
+ 1HD1 18.200001 30.200001 26.080000
+ 2HD1 18.540001 28.420000 25.959997
+ 3HD1 17.400000 28.959999 27.179998
+ CD2 19.520000 28.079998 28.459997
+ 1HD2 20.280001 28.079998 29.219997
+ 2HD2 18.580000 27.900000 28.959999
+ 3HD2 19.559999 27.299999 27.700001
+ C 23.200001 29.719997 26.679998
+ O 23.740000 28.639997 26.320000
+ N 23.660000 30.920000 26.279999
+ H 23.080000 31.740000 26.520000
+ CA 24.860001 31.160000 25.499998
+ CB1 25.120001 32.700001 25.680000
+ 1HB1 25.180000 32.979996 26.719997
+ 2HB1 24.360001 33.279999 25.200001
+ CB2 24.559999 30.859999 24.040001
+ 1HB2 25.480000 31.099998 23.519999
+ 2HB2 23.760000 31.440001 23.600000
+ 3HB2 24.420000 29.780001 23.899998
+ CG 26.420000 33.139999 25.000000
+ HG1 26.340000 32.939995 23.939999
+ HG2 27.320000 32.660000 25.359999
+ CD 26.600000 34.619999 25.240000
+ HD1 26.639997 34.880001 26.279999
+ HD2 25.660000 35.119999 24.959999
+ CE 27.780001 35.299995 24.540001
+ HE 28.200001 36.259998 24.900000
+ CZ 28.320002 34.880001 23.379999
+ HZ1 29.100000 35.299995 22.779999
+ HZ2 27.879997 33.959999 23.019999
+ C 26.059999 30.299997 26.120001
+ O 26.820000 29.519999 25.440001
+ N 26.200001 30.360001 27.459999
+ H 25.500000 30.780001 28.059999
+ CA 27.299999 29.660000 28.159998
+ HA 28.219997 29.900000 27.619999
+ CB 27.540001 30.360001 29.559999
+ HB1 26.680000 30.159998 30.239998
+ HB2 27.760000 31.400000 29.379999
+ CG 28.719999 29.740000 30.279999
+ HG1 29.600000 29.859999 29.660000
+ HG2 28.540001 28.660000 30.399998
+ CD 28.860001 30.459999 31.559998
+ HD1 28.039999 30.120001 32.220001
+ HD2 28.799999 31.540001 31.419998
+ NE 30.160000 30.099998 32.220001
+ HE 30.700001 29.379999 31.740000
+ CZ 30.900002 30.799999 33.080002
+ NH1 30.400000 31.879999 33.639996
+ 1HH1 29.559999 32.299999 33.279999
+ 2HH1 30.959999 32.400002 34.299995
+ NH2 32.060001 30.299997 33.340000
+ 1HH2 32.340000 29.420000 32.900002
+ 2HH2 32.619999 30.559999 34.119995
+ C 27.219999 28.139999 28.259998
+ O 28.160000 27.419998 28.000000
+ N 26.059999 27.540001 28.539999
+ H 25.280001 28.180000 28.700001
+ CA 25.799999 26.100000 28.420000
+ HA 26.379997 25.539999 29.139999
+ CB 24.299999 25.860001 28.799999
+ HB1 23.879999 24.980000 28.299999
+ HB2 23.820000 26.699999 28.319998
+ CG 23.999998 25.759998 30.320000
+ HG 24.540001 26.459997 30.939999
+ CD1 22.480000 25.940001 30.459999
+ 1HD1 22.239998 25.779999 31.500000
+ 2HD1 22.219999 26.980000 30.299997
+ 3HD1 21.940001 25.260000 29.799999
+ CD2 24.340000 24.379997 30.920000
+ 1HD2 24.360001 24.480000 32.019997
+ 2HD2 23.639999 23.620001 30.579998
+ 3HD2 25.360001 24.219999 30.559999
+ C 26.100000 25.759998 26.939999
+ O 26.940001 24.879997 26.740000
+ N 25.520000 26.459997 25.999998
+ H 24.900000 27.199999 26.259998
+ CA 25.700001 26.160000 24.559999
+ HA1 25.379999 27.040001 24.020000
+ HA2 25.219999 25.240000 24.240000
+ C 27.080000 26.100000 24.159998
+ O 27.419998 25.139999 23.400000
+ N 27.860003 27.059999 24.480000
+ H 27.400000 27.879997 24.799997
+ CA 29.300001 27.099998 24.139997
+ HA 29.420000 26.939999 23.080000
+ CB 29.779999 28.520000 24.500000
+ HB1 29.700001 28.719999 25.559998
+ HB2 29.139999 29.259998 24.000000
+ CG 31.360001 28.619999 24.179998
+ OD1 31.699999 28.700001 22.959997
+ OD2 32.180000 28.600000 25.079998
+ C 30.180000 26.100000 24.859999
+ O 30.979998 25.459999 24.199999
+ N 30.040001 25.820000 26.139999
+ H 29.180000 26.179998 26.580000
+ CA 30.719999 24.719999 26.780001
+ HA 31.799999 24.680000 26.580000
+ CB 30.440002 25.020000 28.259998
+ HB1 29.360003 25.119999 28.499998
+ HB2 31.000000 25.920000 28.499998
+ CG 30.959999 23.919998 29.199999
+ HG1 32.000000 23.659998 29.019999
+ HG2 30.380001 22.999998 28.979998
+ CD 30.900002 24.320000 30.680000
+ OE1 29.879999 24.000000 31.340000
+ OE2 31.880001 24.780001 31.239998
+ C 30.180000 23.360001 26.360001
+ O 30.939999 22.400000 26.219997
+ N 28.940002 23.180000 25.959997
+ H 28.320002 23.959997 26.120001
+ CA 28.379999 21.899998 25.420000
+ HA 28.820000 21.120001 26.019999
+ CB 26.780001 21.879997 25.600000
+ HB 26.340000 22.759998 25.160000
+ CG2 26.139999 20.660000 25.000000
+ 1HG2 26.219999 20.580000 23.899998
+ 2HG2 26.620001 19.799997 25.479998
+ 3HG2 25.120001 20.499998 25.339998
+ CG1 26.420000 21.920000 27.099998
+ 1HG1 27.059999 22.639999 27.579998
+ 2HG1 26.600000 20.939999 27.559998
+ CD 24.980000 22.359999 27.520000
+ HD1 25.039999 23.039999 28.379999
+ HD2 24.500000 22.879999 26.679998
+ HD3 24.500000 21.480000 27.900000
+ C 28.860001 21.659998 24.000000
+ O 29.340000 20.600000 23.719997
+ N 28.799999 22.639999 23.059999
+ H 28.279999 23.459997 23.320000
+ CA 29.579998 22.599998 21.820000
+ HA 29.119999 21.839998 21.159998
+ CB 29.420000 23.879997 21.000000
+ HB1 30.360001 23.980000 20.440001
+ HB2 29.400002 24.819998 21.520000
+ CG 28.279999 23.899998 19.999998
+ OD1 27.159998 24.159998 20.400000
+ ND2 28.499998 23.559999 18.740000
+ 1HD2 27.800001 24.040001 18.160000
+ 2HD2 29.420000 23.320000 18.419998
+ C 31.059999 22.240000 22.000000
+ O 31.680000 21.540001 21.199999
+ N 31.660000 22.559998 23.139999
+ H 31.260000 23.299999 23.659998
+ CA 33.060001 22.099998 23.420000
+ HA 33.599998 22.160000 22.480000
+ CB 33.759998 23.120001 24.379997
+ HB1 34.779999 22.840000 24.659998
+ HB2 33.560001 24.120001 24.020000
+ HB3 33.180000 22.959997 25.299997
+ C 33.060001 20.639999 23.820000
+ O 33.860001 19.819998 23.320000
+ N 32.080002 20.219997 24.639997
+ H 31.459999 20.900000 25.020000
+ CA 31.840002 18.840000 25.079998
+ HA 32.840000 18.500000 25.339998
+ CB 30.780001 18.600000 26.160000
+ HB1 30.719999 17.559999 26.399998
+ HB2 29.860001 18.919998 25.700001
+ CG 31.100000 19.379999 27.440001
+ CD1 32.340000 19.900000 27.820000
+ HD1 33.180000 19.920000 27.119999
+ CE1 32.500000 20.440001 29.099998
+ HE1 33.459999 20.780001 29.379999
+ CZ 31.420002 20.539999 29.999998
+ OH 31.520000 21.000000 31.340000
+ HH 32.340000 21.459999 31.379997
+ CE2 30.160000 20.100000 29.600000
+ HE2 29.360003 20.219997 30.320000
+ CD2 30.040001 19.459999 28.360001
+ HD2 29.080000 19.000000 28.219997
+ C 31.639997 17.940001 23.860001
+ O 32.320000 16.900000 23.760000
+ N 30.840000 18.419998 22.900000
+ H 30.239998 19.219999 23.059999
+ CA 30.680000 17.620001 21.679998
+ HA 30.459997 16.559999 21.940001
+ CB 29.520000 18.219997 20.860001
+ HB1 29.439999 17.600000 19.959999
+ HB2 29.879999 19.180000 20.499998
+ CG 28.120001 18.320000 21.459999
+ CD1 27.520000 17.279999 22.139999
+ HD1 27.959999 16.299999 22.139999
+ CE1 26.200001 17.400000 22.660000
+ HE1 25.799999 16.540001 23.160000
+ CZ 25.379999 18.520000 22.359999
+ OH 24.080000 18.480000 22.680000
+ HH 23.660000 19.299999 22.500000
+ CE2 26.020000 19.500000 21.580000
+ HE2 25.400000 20.360001 21.280001
+ CD2 27.400000 19.520000 21.240000
+ HD2 27.760000 20.360001 20.699999
+ C 31.919998 17.580000 20.879999
+ O 32.259998 16.480000 20.440001
+ N 32.740002 18.580000 20.739998
+ H 32.380001 19.540001 20.860001
+ CA 34.060001 18.500000 20.160000
+ HA 33.959999 17.979998 19.219999
+ CB 34.480000 19.940001 19.799997
+ HB1 34.500000 20.580000 20.660000
+ HB2 35.459999 19.980000 19.299999
+ HB3 33.680000 20.340000 19.160000
+ C 35.200001 17.840000 20.939999
+ O 36.180000 17.499998 20.320000
+ N 34.959999 17.519999 22.200001
+ H 34.180000 18.059999 22.599998
+ CA 35.720001 16.660000 23.059999
+ HA 36.700001 16.660000 22.559998
+ CB 35.880001 17.320000 24.459999
+ HB1 35.020000 17.020000 25.040001
+ HB2 36.000000 18.399998 24.320000
+ CG 37.119999 16.799997 25.260000
+ HG1 38.000000 17.160000 24.760000
+ HG2 37.099998 15.720000 25.400000
+ CD 37.139999 17.459999 26.620001
+ HD1 36.400002 16.940001 27.179998
+ HD2 37.040001 18.540001 26.439999
+ NE 38.439999 17.160000 27.359999
+ HE 39.119999 16.540001 26.939999
+ CZ 38.660000 17.299997 28.719999
+ NH1 37.980000 18.059999 29.459997
+ 1HH1 37.220001 18.659998 29.219997
+ 2HH1 38.360001 18.059999 30.379999
+ NH2 39.660000 16.540001 29.180000
+ 1HH2 39.880001 15.679999 28.700001
+ 2HH2 40.200001 16.599998 30.020000
+ C 35.380001 15.220000 23.039999
+ O 36.099998 14.380000 23.600000
+ N 34.200001 14.879999 22.480000
+ H 33.560001 15.619999 22.280001
+ CA 33.720001 13.520000 22.359999
+ HA 34.240002 12.879999 23.059999
+ CB 32.259998 13.439999 22.680000
+ HB1 31.900000 14.199999 22.000000
+ HB2 32.160000 13.799999 23.699999
+ CG 31.699999 12.060000 22.559998
+ HG1 32.400002 11.299999 22.959997
+ HG2 31.480000 11.780000 21.520000
+ CD 30.440002 11.880000 23.340000
+ HD1 29.679998 12.659999 23.180000
+ HD2 30.820000 11.920000 24.340000
+ NE 29.820002 10.560000 23.100000
+ HE 30.380001 9.960000 22.539999
+ CZ 28.840002 10.040000 23.840000
+ NH1 28.059999 10.780000 24.599998
+ 1HH1 28.139999 11.780000 24.659998
+ 2HH1 27.340000 10.340000 25.139999
+ NH2 28.540001 8.780000 23.820000
+ 1HH2 29.019999 8.179999 23.180000
+ 2HH2 27.700001 8.539999 24.320000
+ C 34.020000 12.979999 20.939999
+ O 34.459999 11.820000 20.719997
+ N 33.880001 13.880000 19.920000
+ H1 33.459999 14.800000 20.039999
+ H2 34.360001 13.699999 19.059999
+380
+# CELL(abcABC): 55.598 55.569 55.569 90.00 90.00 90.00
+ 1HH3 18.139999 38.900002 32.080002
+ CH3 18.820000 38.180000 32.500000
+ 2HH3 18.340000 37.220001 32.299999
+ 3HH3 18.740000 38.320000 33.580002
+ C 20.300001 38.220001 31.979998
+ O 20.680000 37.279999 31.259998
+ N 21.040001 39.320000 32.240002
+ H 20.700001 40.000000 32.900002
+ CA 22.440001 39.480000 31.719997
+ HA 22.379999 39.459999 30.620001
+ CB 22.940002 40.900002 32.119999
+ HB 22.960001 41.020000 33.200001
+ CG2 24.360003 41.139999 31.639999
+ 1HG2 24.420000 41.119999 30.539999
+ 2HG2 24.700001 42.139999 31.879999
+ 3HG2 25.059999 40.400002 32.000000
+ CG1 22.080002 41.900002 31.360003
+ 1HG1 21.040001 41.660000 31.480000
+ 2HG1 22.360001 41.919994 30.299997
+ CD 22.299999 43.340000 31.839998
+ HD1 23.220001 43.799999 31.500000
+ HD2 21.420000 43.819996 31.419998
+ HD3 22.280001 43.360001 32.939995
+ C 23.420000 38.380001 32.060001
+ O 24.180002 37.840000 31.280001
+ N 23.459999 38.040001 33.340000
+ H 22.799999 38.340000 34.040001
+ CA 24.380001 36.959999 33.720001
+ HA 25.240002 36.980000 33.020000
+ CB 24.940001 37.139999 35.119999
+ HB1 25.540001 36.320000 35.500000
+ HB2 24.000002 37.240002 35.659996
+ CG 25.580000 38.500000 35.320000
+ CD1 25.080002 39.500000 36.040001
+ HD1 24.120001 39.459999 36.520000
+ NE1 25.960001 40.540001 36.200001
+ HE1 25.860003 41.299999 36.840000
+ CE2 26.980000 40.439999 35.299999
+ CZ2 28.060001 41.299999 34.959999
+ HZ2 28.200003 42.299995 35.360001
+ CH2 29.100002 40.799995 34.200001
+ HH2 29.840002 41.479996 33.820000
+ CZ3 28.980000 39.540001 33.639999
+ HZ3 29.740000 39.180000 32.959999
+ CE3 27.879999 38.619999 33.939999
+ HE3 27.980001 37.599998 33.560001
+ CD2 26.840002 39.080002 34.799999
+ C 23.680000 35.560001 33.660000
+ O 24.340000 34.500000 33.680000
+ N 22.379999 35.500000 33.319996
+ H 21.900002 36.380001 33.279999
+ CA 21.740000 34.299995 32.919998
+ HA 21.940001 33.439999 33.580002
+ CB 20.180000 34.340000 32.860001
+ HB1 19.879999 33.340000 32.560001
+ HB2 19.900000 35.139999 32.139999
+ CG 19.500002 34.759998 34.220001
+ HG1 19.840000 35.779999 34.380001
+ HG2 18.400000 34.759998 34.180000
+ CD 19.799999 33.919994 35.459999
+ HD1 19.379999 32.919998 35.299999
+ HD2 20.879999 33.900002 35.639999
+ CE 19.100000 34.580002 36.680000
+ HE1 18.020000 34.439999 36.720001
+ HE2 19.299999 35.639999 36.759998
+ HE3 19.580000 34.119999 37.540001
+ C 22.120001 33.880001 31.480000
+ O 22.580000 32.759998 31.280001
+ N 22.060001 34.799999 30.520000
+ H 21.640001 35.700001 30.699999
+ CA 22.680002 34.580002 29.179998
+ CB1 22.660000 36.040001 28.520000
+ 1HB1 23.459999 36.619999 28.959997
+ 2HB1 21.680000 36.500000 28.680000
+ CB2 21.680000 33.619995 28.420000
+ 1HB2 21.760000 32.660000 28.919998
+ 2HB2 22.020000 33.580002 27.400000
+ 3HB2 20.639999 33.980000 28.440001
+ CG 23.040003 36.040001 27.059999
+ HG1 23.879999 35.380001 26.879999
+ HG2 22.240002 35.639999 26.459999
+ CD 23.200003 37.540001 26.600000
+ HD1 24.219999 37.859997 26.820000
+ HD2 22.459999 38.139999 27.119999
+ CE 23.020000 37.520000 25.079998
+ HE 23.860001 37.680000 24.420000
+ CZ 21.760000 37.459999 24.580000
+ HZ1 21.580000 37.360001 23.520000
+ HZ2 20.920002 37.139999 25.200001
+ C 24.120001 33.980000 29.219997
+ O 24.440002 33.000000 28.459999
+ N 24.980001 34.520000 30.040001
+ H 24.780001 35.439999 30.439999
+ CA 26.440001 34.180000 30.180000
+ HA 26.760002 34.160000 29.139999
+ CB 27.180000 35.220001 31.040001
+ HB1 27.080000 35.139999 32.119999
+ HB2 26.660002 36.160000 30.820000
+ CG 28.660002 35.299999 30.539999
+ HG1 29.200001 34.360001 30.500000
+ HG2 29.200001 35.959995 31.219999
+ CD 28.820002 35.880001 29.120001
+ OE1 27.959999 36.419998 28.520000
+ NE2 30.080002 36.020000 28.680000
+ 1HE2 30.180000 36.220001 27.700001
+ 2HE2 30.700001 35.480000 29.260000
+ C 26.540001 32.740002 30.780001
+ O 27.540003 32.099998 30.539999
+ N 25.600002 32.299999 31.639999
+ H 24.900002 33.000000 31.839998
+ CA 25.580000 30.959999 32.240002
+ HA1 24.799999 30.959999 32.980000
+ HA2 26.580002 30.739998 32.639996
+ C 25.240002 29.859999 31.280001
+ O 25.760000 28.740000 31.440001
+ N 24.480000 30.180000 30.139999
+ H 24.160000 31.139997 30.080000
+ CA 24.219999 29.219997 29.039999
+ HA 23.980000 28.220001 29.439999
+ CB 23.059999 29.719999 28.180000
+ HB1 23.140001 29.319998 27.160000
+ HB2 23.280001 30.780001 28.040003
+ CG 21.660000 29.559999 28.700001
+ HG 21.620003 30.059998 29.680000
+ CD1 20.500000 30.260000 27.840000
+ 1HD1 20.799999 31.240000 27.480000
+ 2HD1 20.220001 29.680000 26.980000
+ 3HD1 19.559999 30.279999 28.379997
+ CD2 21.280001 28.120001 28.879999
+ 1HD2 21.980001 27.559999 29.500000
+ 2HD2 20.260000 28.139999 29.260000
+ 3HD2 21.200001 27.580000 27.939999
+ C 25.440001 29.059998 28.180000
+ O 25.820000 27.920002 27.799999
+ N 26.080000 30.139999 27.740000
+ H 25.680002 31.040001 27.939999
+ CA 27.340000 30.119999 26.920000
+ CB1 27.640001 31.679998 26.700001
+ 1HB1 27.700001 32.139999 27.680000
+ 2HB1 26.760002 32.160000 26.260000
+ CB2 27.040001 29.520000 25.480000
+ 1HB2 27.900002 29.820000 24.900000
+ 2HB2 26.160000 29.980000 25.040001
+ 3HB2 26.879999 28.440001 25.459999
+ CG 28.900000 32.080002 25.900000
+ HG1 28.720001 31.860001 24.840000
+ HG2 29.740000 31.480000 26.260000
+ CD 29.139999 33.540001 26.080000
+ HD1 29.240002 33.820000 27.119999
+ HD2 28.220001 33.939999 25.660000
+ CE 30.300001 34.060001 25.299997
+ HE 30.240002 34.200001 24.219999
+ CZ 31.480000 34.220001 25.879999
+ HZ1 32.259998 34.619999 25.260000
+ HZ2 31.580002 33.980000 26.940001
+ C 28.580002 29.420000 27.580000
+ O 29.520000 29.020002 26.959997
+ N 28.540001 29.219997 28.919998
+ H 27.780001 29.620001 29.459999
+ CA 29.500000 28.399998 29.780001
+ HA 30.520002 28.680000 29.500000
+ CB 29.360001 28.879999 31.219999
+ HB1 28.400000 28.619999 31.679998
+ HB2 29.360001 29.980000 31.139997
+ CG 30.460001 28.420000 32.160000
+ HG1 31.459999 28.759998 31.900000
+ HG2 30.280003 27.340000 32.080002
+ CD 30.080002 28.700001 33.639999
+ HD1 29.280001 28.059999 34.020000
+ HD2 29.740000 29.739998 33.720001
+ NE 31.280001 28.520000 34.500000
+ HE 31.340002 27.600000 34.900002
+ CZ 32.120003 29.479998 34.900002
+ NH1 31.940002 30.660000 34.540001
+ 1HH1 31.180002 30.879997 33.919994
+ 2HH1 32.619999 31.379999 34.779999
+ NH2 33.139999 29.179998 35.659996
+ 1HH2 33.480000 28.260000 35.919998
+ 2HH2 33.820000 29.940001 35.759998
+ C 29.180002 26.920000 29.620001
+ O 30.139999 26.160000 29.660000
+ N 27.860001 26.559999 29.580000
+ H 27.240000 27.360001 29.540001
+ CA 27.460001 25.180000 29.379997
+ HA 27.980001 24.540001 30.100000
+ CB 25.920000 25.000000 29.700003
+ HB1 25.740000 23.920000 29.680000
+ HB2 25.360001 25.559999 28.940001
+ CG 25.260002 25.480000 31.020000
+ HG 25.120001 26.559999 31.099998
+ CD1 23.860001 24.860001 31.139997
+ 1HD1 23.400002 25.400000 31.959997
+ 2HD1 23.320002 24.940001 30.200001
+ 3HD1 24.080000 23.820000 31.399998
+ CD2 26.080000 25.119999 32.240002
+ 1HD2 25.500000 25.360001 33.139999
+ 2HD2 26.379999 24.059998 32.240002
+ 3HD2 26.980000 25.740000 32.200001
+ C 27.640001 24.779999 27.900000
+ O 27.840000 23.580000 27.580000
+ N 27.620003 25.740000 26.999998
+ H 27.280003 26.620001 27.340000
+ CA 27.760000 25.459999 25.559999
+ HA1 27.380001 26.340000 25.020000
+ HA2 27.219999 24.559999 25.320000
+ C 29.260002 25.240000 25.100000
+ O 29.520000 24.399998 24.219999
+ N 30.180000 25.780001 25.860001
+ H 29.840002 26.399998 26.600000
+ CA 31.640001 25.520000 25.780001
+ HA 32.000000 25.480000 24.760000
+ CB 32.540005 26.600000 26.420000
+ HB1 32.400002 26.620001 27.500000
+ HB2 32.320000 27.559999 25.959999
+ CG 33.919998 26.260000 26.160000
+ OD1 34.400005 26.760000 25.139999
+ OD2 34.700001 25.680000 27.059999
+ C 31.980000 24.059998 26.299999
+ O 32.799999 23.400000 25.700001
+ N 31.280001 23.559999 27.299997
+ H 30.480000 24.080000 27.680000
+ CA 31.680000 22.319998 27.959997
+ HA 32.740002 22.059998 27.840000
+ CB 31.459999 22.299999 29.479998
+ HB1 30.420000 22.200001 29.759998
+ HB2 31.960001 23.180000 29.899998
+ CG 32.160000 21.119999 30.080000
+ HG1 33.060005 20.779999 29.580000
+ HG2 31.520000 20.240000 30.139999
+ CD 32.419998 21.340000 31.580000
+ OE1 31.459999 21.680000 32.299999
+ OE2 33.580006 21.400000 32.020000
+ C 30.980001 21.139999 27.240000
+ O 31.480000 20.059998 27.119999
+ N 29.780001 21.400000 26.680000
+ H 29.400002 22.319998 26.860001
+ CA 29.080000 20.439999 25.799999
+ HA 29.080000 19.480000 26.319998
+ CB 27.600000 20.779999 25.719997
+ HB 27.520000 21.799999 25.360001
+ CG2 26.879999 19.700001 24.760000
+ 1HG2 27.420000 19.600000 23.820000
+ 2HG2 26.920002 18.680000 25.160000
+ 3HG2 25.840000 19.940001 24.559999
+ CG1 27.020002 20.620001 27.160000
+ 1HG1 27.600000 21.280001 27.820000
+ 2HG1 27.100002 19.680000 27.680000
+ CD 25.520002 20.959997 27.260000
+ HD1 25.180000 20.959997 28.299999
+ HD2 25.260002 22.000000 27.059999
+ HD3 24.920000 20.219999 26.760000
+ C 29.920002 20.260000 24.459999
+ O 30.280003 19.160000 24.139999
+ N 30.320000 21.400000 23.879999
+ H 30.120003 22.319998 24.240000
+ CA 31.400000 21.379997 22.840000
+ HA 31.020000 20.879999 21.940001
+ CB 31.500002 22.799999 22.299999
+ HB1 32.500000 22.860001 21.879999
+ HB2 31.660002 23.540001 23.100000
+ CG 30.400000 23.379997 21.320000
+ OD1 29.420000 22.760000 21.100000
+ ND2 30.440002 24.600000 20.760000
+ 1HD2 29.600002 24.840000 20.260000
+ 2HD2 31.100002 25.299997 21.059999
+ C 32.740002 20.799999 23.160000
+ O 33.380001 20.299999 22.280001
+ N 33.139999 20.799999 24.439999
+ H 32.660000 21.400000 25.079998
+ CA 34.360001 20.020000 24.940001
+ HA 35.099998 20.080000 24.139999
+ CB 34.840000 20.779999 26.139999
+ HB1 35.840000 20.360001 26.260000
+ HB2 34.980000 21.860001 26.040001
+ HB3 34.220001 20.559999 26.999998
+ C 34.060001 18.540001 25.219999
+ O 34.959999 17.740000 24.980000
+ N 32.840000 18.160000 25.520000
+ H 32.120003 18.820000 25.740000
+ CA 32.380001 16.760000 25.559999
+ HA 33.260002 16.240000 25.940001
+ CB 31.240000 16.459999 26.559999
+ HB1 30.980001 15.419999 26.399998
+ HB2 30.360003 17.059999 26.299999
+ CG 31.440001 16.700001 28.079998
+ CD1 32.700001 17.160000 28.580000
+ HD1 33.400002 17.580000 27.879999
+ CE1 32.820000 17.420000 29.959999
+ HE1 33.799999 17.840000 30.180000
+ CZ 31.820000 17.080000 30.900000
+ OH 32.080006 17.160000 32.220001
+ HH 32.900005 17.639997 32.360001
+ CE2 30.639999 16.520000 30.419998
+ HE2 29.840002 16.180000 31.080000
+ CD2 30.380001 16.420000 29.000000
+ HD2 29.459999 16.000000 28.639997
+ C 32.180004 16.219999 24.080000
+ O 32.419998 14.980000 23.940001
+ N 31.780003 16.920000 23.100000
+ H 31.559999 17.860001 23.400000
+ CA 31.780003 16.500000 21.740000
+ HA 31.340002 15.499999 21.580000
+ CB 31.000000 17.459999 20.920000
+ HB1 31.200003 17.379999 19.860001
+ HB2 31.420002 18.420000 21.219999
+ CG 29.440001 17.459999 21.020000
+ CD1 28.700003 16.260000 21.000000
+ HD1 29.260002 15.340001 21.059999
+ CE1 27.320000 16.240000 21.139999
+ HE1 26.820000 15.300000 21.119999
+ CZ 26.559999 17.459999 21.219999
+ OH 25.240002 17.420000 21.160000
+ HH 24.820002 18.240000 20.900000
+ CE2 27.280003 18.639999 20.980000
+ HE2 26.719999 19.559999 21.040001
+ CD2 28.680000 18.659998 21.000000
+ HD2 29.139999 19.620001 20.799999
+ C 33.279999 16.400000 21.280001
+ O 33.560001 15.359999 20.680000
+ N 34.160000 17.340000 21.700001
+ H 33.759998 18.180000 22.120001
+ CA 35.520000 17.299997 21.200001
+ HA 35.380005 17.100000 20.139999
+ CB 36.279999 18.600000 21.459999
+ HB1 36.240002 18.900000 22.520000
+ HB2 37.320000 18.580000 21.139999
+ HB3 35.900005 19.379999 20.820000
+ C 36.200001 16.040001 21.860001
+ O 36.959999 15.320000 21.119999
+ N 35.959999 15.800000 23.139999
+ H 35.320000 16.379999 23.660000
+ CA 36.599998 14.680000 23.799999
+ HA 37.660004 14.739999 23.580000
+ CB 36.299999 14.819999 25.360001
+ HB1 35.299999 14.420000 25.540001
+ HB2 36.340000 15.880000 25.660000
+ CG 37.259998 14.020001 26.280001
+ HG1 37.980000 14.739999 26.680000
+ HG2 37.860004 13.380000 25.620001
+ CD 36.419998 13.240000 27.299997
+ HD1 35.840000 12.539999 26.700001
+ HD2 35.880001 13.979999 27.879999
+ NE 37.259998 12.580000 28.239998
+ HE 38.200001 12.879999 28.440001
+ CZ 36.799999 11.800000 29.200001
+ NH1 35.619999 11.300000 29.200001
+ 1HH1 34.860004 11.680000 28.659998
+ 2HH1 35.360001 10.559999 29.840000
+ NH2 37.520000 11.300000 30.180000
+ 1HH2 38.419998 11.700000 30.419998
+ 2HH2 37.099998 10.520000 30.639999
+ C 36.060005 13.300000 23.379997
+ O 36.820000 12.360000 23.139999
+ N 34.799999 13.280000 23.059999
+ H 34.299999 14.140000 23.059999
+ CA 34.180000 12.060000 22.439999
+ HA 34.480000 11.180000 22.999998
+ CB 32.619999 12.240000 22.520000
+ HB1 32.299999 13.100000 21.920000
+ HB2 32.340000 12.400000 23.559999
+ CG 31.800001 11.020000 22.240000
+ HG1 32.060001 10.260000 22.959997
+ HG2 31.860003 10.600000 21.240000
+ CD 30.320000 11.340000 22.480000
+ HD1 30.040003 12.159999 21.820000
+ HD2 30.160002 11.700000 23.500000
+ NE 29.440001 10.159999 22.160000
+ HE 29.840002 9.559999 21.480000
+ CZ 28.420002 9.720000 22.840000
+ NH1 27.900002 10.340000 23.879999
+ 1HH1 28.440001 11.100000 24.280001
+ 2HH1 27.139999 10.000000 24.459999
+ NH2 27.920002 8.580000 22.420000
+ 1HH2 28.420002 8.180000 21.639997
+ 2HH2 27.100002 8.100000 22.760000
+ C 34.560005 11.760000 20.980000
+ O 34.540001 10.600000 20.600000
+ N 34.939999 12.760000 20.260000
+ H1 35.040001 13.660000 20.700001
+ H2 35.099998 12.640000 19.260000
+380
+# CELL(abcABC): 55.598 55.569 55.569 90.00 90.00 90.00
+ 1HH3 16.120001 37.180000 35.599998
+ CH3 16.959999 37.900002 35.740002
+ 2HH3 17.459999 37.700005 36.680000
+ 3HH3 16.559999 38.900002 35.720001
+ C 18.000000 37.880001 34.680000
+ O 18.280001 36.799999 34.099998
+ N 18.600000 38.980000 34.340000
+ H 18.219999 39.799999 34.759998
+ CA 19.580000 39.180000 33.299999
+ HA 19.180000 38.720001 32.419998
+ CB 19.540001 40.720001 33.099998
+ HB 19.799999 41.360001 33.959999
+ CG2 20.440001 41.020000 31.940001
+ 1HG2 20.120001 40.520000 31.040003
+ 2HG2 20.599998 42.080002 31.780003
+ 3HG2 21.440001 40.619999 32.160000
+ CG1 18.139999 41.279999 32.680000
+ 1HG1 17.439999 40.860001 33.400002
+ 2HG1 17.799999 40.959999 31.680002
+ CD 18.040001 42.799999 32.680000
+ HD1 17.980000 43.139999 33.720001
+ HD2 18.879999 43.320004 32.240002
+ HD3 17.139999 43.100002 32.160000
+ C 20.959999 38.620003 33.680004
+ O 21.620001 38.119999 32.779999
+ N 21.299999 38.520000 34.939999
+ H 20.919998 39.060001 35.700001
+ CA 22.379999 37.660000 35.459999
+ HA 23.260000 37.720001 34.820000
+ CB 22.779999 38.060001 36.860001
+ HB1 23.780001 37.680000 37.040005
+ HB2 22.040001 37.660000 37.540001
+ CG 22.940001 39.520000 37.099998
+ CD1 21.940001 40.299999 37.680000
+ HD1 20.959999 39.939999 37.939999
+ NE1 22.400000 41.599998 37.779999
+ HE1 21.859999 42.279999 38.279999
+ CE2 23.620001 41.700001 37.180000
+ CZ2 24.359999 42.860004 36.939999
+ HZ2 23.900000 43.779999 37.240002
+ CH2 25.599998 42.759998 36.320000
+ HH2 26.239998 43.619999 36.220001
+ CZ3 26.100000 41.459999 35.919998
+ HZ3 27.139997 41.340000 35.660000
+ CE3 25.240000 40.380001 36.099998
+ HE3 25.480000 39.340000 35.860001
+ CD2 23.959999 40.480000 36.660000
+ C 22.059999 36.180000 35.459999
+ O 22.920000 35.360001 35.240005
+ N 20.799999 35.759998 35.560001
+ H 20.020000 36.380001 35.459999
+ CA 20.459999 34.320000 35.720001
+ HA 21.240000 33.820000 36.299999
+ CB 19.039999 34.160000 36.279999
+ HB1 18.799999 33.160000 36.619999
+ HB2 18.299999 34.480000 35.540001
+ CG 18.879999 35.099998 37.580002
+ HG1 18.860001 36.099998 37.180000
+ HG2 17.920000 34.900002 38.060001
+ CD 20.020000 34.980000 38.560001
+ HD1 20.299999 33.939999 38.680000
+ HD2 20.799999 35.660000 38.200001
+ CE 19.660000 35.540001 39.919998
+ HE1 18.900000 34.919998 40.380001
+ HE2 19.339998 36.580006 39.779999
+ HE3 20.619999 35.540001 40.459999
+ C 20.619999 33.480000 34.419998
+ O 21.000000 32.340004 34.459999
+ N 20.440001 34.180000 33.259998
+ H 20.219997 35.160000 33.299999
+ CA 20.840000 33.740002 31.960001
+ CB1 20.820000 35.080002 31.180000
+ 1HB1 21.440001 35.840000 31.659998
+ 2HB1 19.799999 35.500000 31.219999
+ CB2 19.660000 32.900002 31.440001
+ 1HB2 19.319998 32.180000 32.180000
+ 2HB2 19.860001 32.340004 30.519999
+ 3HB2 18.820000 33.599998 31.360001
+ CG 21.219999 34.919998 29.719999
+ HG1 22.299999 34.680000 29.680002
+ HG2 20.740000 34.140003 29.120003
+ CD 21.120001 36.320000 28.979998
+ HD1 22.000000 36.900002 29.200003
+ HD2 20.239998 36.880001 29.260000
+ CE 21.080000 36.240002 27.459999
+ HE 21.959999 36.119999 26.860001
+ CZ 19.860001 36.060001 26.879999
+ HZ1 19.719999 36.000000 25.820000
+ HZ2 18.979998 36.040001 27.520000
+ C 22.260000 33.160000 32.000000
+ O 22.440001 32.060001 31.420000
+ N 23.219999 33.779999 32.639999
+ H 23.000000 34.560001 33.240002
+ CA 24.719999 33.540001 32.540001
+ HA 24.860001 33.419998 31.460001
+ CB 25.500000 34.779999 32.919998
+ HB1 25.200001 34.959999 33.959999
+ HB2 25.120001 35.639999 32.380001
+ CG 26.980000 34.700001 32.740002
+ HG1 27.280001 33.779999 33.240002
+ HG2 27.400000 35.599998 33.220001
+ CD 27.340000 34.560001 31.219999
+ OE1 27.219999 35.540001 30.500000
+ NE2 27.700001 33.400002 30.680000
+ 1HE2 28.120001 33.360001 29.759998
+ 2HE2 27.660000 32.560001 31.260000
+ C 25.200001 32.119999 33.080002
+ O 26.120001 31.460001 32.660000
+ N 24.540001 31.780003 34.200001
+ H 23.940001 32.459999 34.619999
+ CA 24.840000 30.540003 34.840000
+ HA1 24.319998 30.480000 35.799999
+ HA2 25.879997 30.459999 35.119999
+ C 24.319998 29.400000 33.959999
+ O 25.100000 28.459999 33.660000
+ N 23.079998 29.400000 33.639999
+ H 22.559999 30.160002 34.060001
+ CA 22.379999 28.420002 32.840000
+ HA 22.340000 27.500000 33.439999
+ CB 20.919998 28.820002 32.779999
+ HB1 20.660000 28.760000 31.719999
+ HB2 20.719999 29.799999 33.200001
+ CG 20.040001 27.780001 33.500000
+ HG 20.420000 27.740000 34.520000
+ CD1 18.620001 28.360003 33.560001
+ 1HD1 18.160000 28.480000 32.599998
+ 2HD1 18.059998 27.879999 34.360001
+ 3HD1 18.740000 29.240000 34.200001
+ CD2 20.080000 26.400000 32.880001
+ 1HD2 21.080000 25.980000 33.000000
+ 2HD2 19.459999 25.680002 33.419998
+ 3HD2 19.840000 26.379999 31.820000
+ C 23.040001 28.280001 31.380001
+ O 23.320000 27.140001 30.979998
+ N 23.399998 29.440001 30.760000
+ H 23.200001 30.299999 31.240000
+ CA 24.120001 29.540001 29.500000
+ CB1 24.299997 31.000002 29.139999
+ 1HB1 24.580000 31.600002 30.000000
+ 2HB1 23.299999 31.360001 28.900002
+ CB2 23.260000 28.880001 28.399998
+ 1HB2 23.799999 28.920002 27.459999
+ 2HB2 22.299999 29.380001 28.299997
+ 3HB2 22.940001 27.840000 28.540003
+ CG 25.260000 31.160000 27.959999
+ HG1 25.019999 30.540003 27.100000
+ HG2 26.259998 31.080000 28.379999
+ CD 25.219999 32.660000 27.600000
+ HD1 25.520000 33.200001 28.480000
+ HD2 24.180000 32.939999 27.420000
+ CE 26.059999 33.099998 26.440001
+ HE 26.660000 34.000000 26.500000
+ CZ 26.100000 32.279999 25.360001
+ HZ1 26.740000 32.660000 24.580000
+ HZ2 25.540001 31.360001 25.280001
+ C 25.500000 28.840000 29.719999
+ O 25.980000 28.200001 28.780001
+ N 26.139999 28.920002 30.860001
+ H 25.700001 29.580002 31.480001
+ CA 27.379999 28.299997 31.219999
+ HA 28.039999 28.320002 30.340002
+ CB 28.200001 29.059999 32.220001
+ HB1 27.879999 29.059999 33.259998
+ HB2 28.360001 30.060001 31.840000
+ CG 29.660000 28.580000 32.340004
+ HG1 29.979998 28.180000 31.380001
+ HG2 29.719997 27.780001 33.060001
+ CD 30.580000 29.740000 32.820000
+ HD1 30.019999 30.040001 33.700001
+ HD2 30.580000 30.580000 32.139999
+ NE 31.940001 29.260000 33.060001
+ HE 32.160000 28.280001 33.180000
+ CZ 32.939995 30.060001 33.299999
+ NH1 32.740002 31.340000 33.560001
+ 1HH1 31.799997 31.700003 33.480000
+ 2HH1 33.580002 31.860001 33.599998
+ NH2 34.139999 29.560001 33.400002
+ 1HH2 34.320000 28.559999 33.400002
+ 2HH2 34.980000 30.080000 33.639999
+ C 27.360001 26.840000 31.580002
+ O 28.219997 26.080000 31.199999
+ N 26.259998 26.440001 32.200001
+ H 25.680000 27.140001 32.599998
+ CA 25.959999 25.000000 32.340004
+ HA 26.839998 24.540001 32.820000
+ CB 24.699999 24.740000 33.259998
+ HB1 24.520000 23.660000 33.299999
+ HB2 23.860001 25.180000 32.759998
+ CG 24.799999 25.219999 34.680000
+ HG 25.019999 26.280001 34.680000
+ CD1 23.500000 24.800001 35.360001
+ 1HD1 23.340000 25.200001 36.360004
+ 2HD1 22.660000 25.020000 34.680000
+ 3HD1 23.379997 23.719999 35.520000
+ CD2 25.860001 24.500000 35.580002
+ 1HD2 25.840000 24.959999 36.560001
+ 2HD2 25.520000 23.480000 35.520000
+ 3HD2 26.819998 24.700001 35.080002
+ C 25.719999 24.360001 31.000002
+ O 26.219997 23.299999 30.740000
+ N 24.959997 24.980000 30.120001
+ H 24.400000 25.800001 30.360003
+ CA 24.900000 24.639999 28.700001
+ HA1 24.080000 25.280001 28.360003
+ HA2 24.500000 23.639999 28.559999
+ C 26.160000 24.740000 27.860001
+ O 26.379999 23.840000 27.080000
+ N 27.059999 25.680002 28.200001
+ H 26.819998 26.500000 28.740000
+ CA 28.480000 25.639999 27.680000
+ HA 28.340000 25.459999 26.620001
+ CB 29.079998 27.040001 27.840000
+ HB1 29.319998 27.200001 28.900002
+ HB2 28.320000 27.740000 27.520000
+ CG 30.360001 27.120001 26.980000
+ OD1 30.299999 27.219999 25.740000
+ OD2 31.459999 27.140001 27.559999
+ C 29.319998 24.520000 28.240002
+ O 30.180000 23.940001 27.600000
+ N 28.959999 24.020000 29.420000
+ H 28.259998 24.580000 29.900000
+ CA 29.559998 22.840000 30.100000
+ HA 30.580000 22.980000 29.799999
+ CB 29.619999 23.120001 31.620001
+ HB1 28.620001 23.100000 32.040001
+ HB2 30.059999 24.100000 31.879999
+ CG 30.360001 22.000000 32.439999
+ HG1 31.360001 21.920000 32.000000
+ HG2 29.940001 21.040001 32.119999
+ CD 30.239998 22.160000 33.939999
+ OE1 29.700001 21.180000 34.480000
+ OE2 30.820000 23.059999 34.520000
+ C 29.000000 21.459999 29.660002
+ O 29.760000 20.500000 29.360001
+ N 27.719999 21.379999 29.420000
+ H 27.120001 22.180000 29.620001
+ CA 27.080000 20.299999 28.680000
+ HA 27.280001 19.299999 29.079998
+ CB 25.579998 20.559999 28.760000
+ HB 25.480000 21.639999 28.720001
+ CG2 24.760000 19.940001 27.620001
+ 1HG2 25.240000 20.160000 26.660000
+ 2HG2 24.659998 18.860001 27.780001
+ 3HG2 23.759998 20.379999 27.540001
+ CG1 24.999998 20.139999 30.140001
+ 1HG1 25.719999 20.379999 30.940002
+ 2HG1 24.879999 19.059999 30.080000
+ CD 23.600000 20.740000 30.400000
+ HD1 22.940001 20.600000 29.540001
+ HD2 23.160000 20.219999 31.260000
+ HD3 23.700001 21.760000 30.740000
+ C 27.660000 20.160000 27.219999
+ O 27.859999 19.059999 26.719999
+ N 27.920000 21.280001 26.500000
+ H 27.859999 22.120001 27.059999
+ CA 28.379997 21.360001 25.080000
+ HA 27.799997 20.620001 24.500000
+ CB 28.180000 22.760000 24.500000
+ HB1 28.939999 22.900000 23.719999
+ HB2 28.379997 23.400000 25.340000
+ CG 26.760000 23.080000 24.139999
+ OD1 25.919998 22.260000 24.059999
+ ND2 26.579998 24.299999 23.820000
+ 1HD2 25.660000 24.460001 23.440002
+ 2HD2 27.320000 24.980000 23.760000
+ C 29.859999 20.959999 24.940001
+ O 30.340000 20.260000 24.059999
+ N 30.580000 21.400000 26.020002
+ H 30.139999 22.040001 26.660000
+ CA 31.879999 20.780001 26.360001
+ HA 32.500000 20.900000 25.480000
+ CB 32.580002 21.540001 27.480001
+ HB1 33.599995 21.160000 27.600000
+ HB2 32.740002 22.600000 27.299999
+ HB3 32.099998 21.320002 28.440002
+ C 31.819998 19.320000 26.780001
+ O 32.799999 18.620001 26.459999
+ N 30.739998 18.740000 27.420000
+ H 30.160000 19.299999 28.020000
+ CA 30.720001 17.299999 27.660000
+ HA 31.680000 16.860001 27.959999
+ CB 29.839998 17.100000 28.920002
+ HB1 29.219999 16.240000 28.720001
+ HB2 29.140001 17.900000 29.079998
+ CG 30.559999 16.900000 30.200001
+ CD1 30.379999 17.780001 31.380001
+ HD1 29.819998 18.680000 31.160000
+ CE1 30.739998 17.400000 32.660000
+ HE1 30.720001 18.080000 33.500000
+ CZ 31.419998 16.160000 32.860001
+ OH 31.859999 15.800001 34.040001
+ HH 31.700003 16.520000 34.680000
+ CE2 31.760000 15.360001 31.700003
+ HE2 32.220001 14.380000 31.799999
+ CD2 31.260000 15.680000 30.459999
+ HD2 31.379997 14.960000 29.680002
+ C 30.219997 16.360001 26.520000
+ O 30.600000 15.240000 26.420000
+ N 29.480000 16.920000 25.580000
+ H 29.079998 17.860001 25.639999
+ CA 29.299997 16.340000 24.200001
+ HA 29.079998 15.280000 24.320000
+ CB 28.180000 17.020000 23.500000
+ HB1 28.180000 16.680000 22.459999
+ HB2 28.279999 18.100000 23.600000
+ CG 26.859999 16.459999 24.020000
+ CD1 26.480000 15.120001 23.900002
+ HD1 27.139997 14.420000 23.400000
+ CE1 25.200001 14.660000 24.420000
+ HE1 24.900000 13.640000 24.299999
+ CZ 24.359999 15.480000 25.120003
+ OH 23.200001 15.020000 25.639999
+ HH 22.739998 15.740001 26.040001
+ CE2 24.740000 16.799999 25.180000
+ HE2 24.039999 17.520000 25.580000
+ CD2 25.899998 17.320000 24.559999
+ HD2 26.139999 18.360001 24.660000
+ C 30.699999 16.340000 23.459999
+ O 30.860001 15.500001 22.620001
+ N 31.559998 17.400000 23.700001
+ H 31.219999 18.139999 24.280001
+ CA 32.880001 17.500000 23.139999
+ HA 32.860001 17.120001 22.120001
+ CB 33.400002 18.959999 23.080000
+ HB1 33.360001 19.420000 24.080000
+ HB2 34.459999 18.959999 22.840000
+ HB3 32.939995 19.559999 22.280001
+ C 33.820000 16.580000 23.879999
+ O 34.839996 16.139999 23.260000
+ N 33.459999 16.100000 25.059999
+ H 32.700001 16.600000 25.480000
+ CA 34.279999 15.120001 25.840000
+ HA 35.299999 15.259999 25.459999
+ CB 34.340000 15.560001 27.280001
+ HB1 33.340000 15.380000 27.660000
+ HB2 34.400002 16.639999 27.320000
+ CG 35.499996 15.000000 28.140001
+ HG1 36.419998 15.200000 27.559999
+ HG2 35.400002 13.920000 28.260002
+ CD 35.559998 15.580000 29.540001
+ HD1 34.580002 15.720000 30.000000
+ HD2 36.000000 16.559999 29.320000
+ NE 36.400002 14.760000 30.400000
+ HE 37.320000 15.100000 30.620001
+ CZ 36.020000 13.760000 31.180000
+ NH1 34.799999 13.240000 31.120003
+ 1HH1 34.180000 13.480000 30.360003
+ 2HH1 34.660000 12.420000 31.700003
+ NH2 36.880001 13.160000 32.000000
+ 1HH2 37.799999 13.560000 32.160000
+ 2HH2 36.560001 12.420000 32.619999
+ C 33.980000 13.620000 25.700001
+ O 34.859997 12.820000 25.940001
+ N 32.820000 13.260000 25.219999
+ H 32.259998 14.100000 25.180000
+ CA 32.319996 11.900000 24.840000
+ HA 32.880001 11.160000 25.400000
+ CB 30.840000 11.800000 25.219999
+ HB1 30.320000 12.480000 24.559999
+ HB2 30.679998 12.060000 26.280001
+ CG 30.279999 10.360000 25.059999
+ HG1 30.939999 9.660000 25.559999
+ HG2 30.160000 10.060000 24.020000
+ CD 28.919998 10.360000 25.760000
+ HD1 28.459999 11.260000 25.340000
+ HD2 29.099998 10.460000 26.820000
+ NE 28.139997 9.120000 25.500000
+ HE 28.500000 8.500000 24.780003
+ CZ 27.280001 8.460000 26.200001
+ NH1 26.959999 8.880000 27.379999
+ 1HH1 27.159998 9.820000 27.660000
+ 2HH1 26.259998 8.380000 27.900000
+ NH2 26.839998 7.340000 25.840000
+ 1HH2 27.100000 7.000000 24.920000
+ 2HH2 26.219997 6.760000 26.400000
+ C 32.619999 11.720001 23.379999
+ O 31.920000 10.980000 22.620001
+ N 33.639999 12.400001 22.840000
+ H1 34.080002 13.040000 23.500000
+ H2 33.959999 12.300000 21.900000
+380
+# CELL(abcABC): 55.598 55.569 55.569 90.00 90.00 90.00
+ 1HH3 16.559999 35.500000 38.619999
+ CH3 17.440001 34.900002 38.900002
+ 2HH3 17.160000 33.860001 38.980000
+ 3HH3 17.920000 35.139999 39.840000
+ C 18.480000 35.020000 37.799999
+ O 18.580000 34.020000 37.060001
+ N 18.940001 36.240002 37.480000
+ H 18.680000 37.000000 38.099998
+ CA 19.940001 36.380001 36.400002
+ HA 19.540001 35.860001 35.520004
+ CB 19.980000 37.820000 35.939999
+ HB 20.340000 38.459999 36.759998
+ CG2 20.980000 37.900005 34.740002
+ 1HG2 20.879999 37.100002 34.020000
+ 2HG2 20.879999 38.840004 34.180000
+ 3HG2 22.000002 37.900005 35.139999
+ CG1 18.600000 38.340000 35.560001
+ 1HG1 17.879999 38.160004 36.380001
+ 2HG1 18.280001 37.799999 34.660000
+ CD 18.559999 39.880005 35.360001
+ HD1 19.440001 40.160004 34.799999
+ HD2 17.680000 40.099998 34.740002
+ HD3 18.459999 40.380001 36.320004
+ C 21.340000 35.660004 36.660000
+ O 21.940001 35.040001 35.780003
+ N 21.780001 35.759998 37.880005
+ H 21.320000 36.440002 38.459999
+ CA 23.020000 35.060001 38.300003
+ HA 23.719999 35.380005 37.540001
+ CB 23.559999 35.520004 39.720001
+ HB1 24.480001 34.959999 39.820000
+ HB2 22.879999 35.360001 40.560001
+ CG 24.020000 36.939999 39.900002
+ CD1 24.600000 37.520000 41.060005
+ HD1 24.879999 36.980003 41.939999
+ NE1 24.860001 38.840004 40.860001
+ HE1 25.260000 39.459999 41.560001
+ CE2 24.480001 39.240002 39.599998
+ CZ2 24.620001 40.459999 38.939999
+ HZ2 24.980000 41.380001 39.380001
+ CH2 24.299999 40.540005 37.540001
+ HH2 24.459999 41.460003 37.000000
+ CZ3 23.860001 39.380001 36.880001
+ HZ3 23.520000 39.439999 35.860001
+ CE3 23.780001 38.160004 37.520000
+ HE3 23.660000 37.220005 37.000000
+ CD2 24.020000 38.060001 38.919998
+ C 22.900000 33.520004 38.259998
+ O 23.860001 32.760002 37.900005
+ N 21.740000 32.959999 38.599998
+ H 21.080002 33.580002 39.040001
+ CA 21.500000 31.520000 38.700005
+ HA 22.260000 30.940002 39.220005
+ CB 20.139999 31.280001 39.380001
+ HB1 19.840000 30.240000 39.259998
+ HB2 19.420000 31.880001 38.820004
+ CG 20.100000 31.700003 40.880001
+ HG1 20.260000 32.760002 40.919998
+ HG2 19.139999 31.420000 41.279999
+ CD 21.240000 31.000000 41.660000
+ HD1 21.280001 29.960001 41.340004
+ HD2 22.200001 31.480000 41.500000
+ CE 20.920000 30.879999 43.119999
+ HE1 21.200001 31.740002 43.720005
+ HE2 21.520000 30.060001 43.520000
+ HE3 19.840000 30.860001 43.320004
+ C 21.340000 31.000000 37.200001
+ O 22.000002 30.020000 36.820000
+ N 20.600000 31.760002 36.320004
+ H 20.080000 32.540001 36.680000
+ CA 20.680000 31.540003 34.860004
+ CB1 20.120001 32.760002 34.020000
+ 1HB1 20.780001 33.599998 34.279999
+ 2HB1 19.180000 33.099998 34.480000
+ CB2 19.780001 30.400000 34.480000
+ 1HB2 19.980000 29.559999 35.139999
+ 2HB2 19.860001 30.000002 33.480000
+ 3HB2 18.760000 30.760000 34.500000
+ CG 20.080000 32.580002 32.459999
+ HG1 21.080002 32.380001 32.099998
+ HG2 19.420000 31.780003 32.119999
+ CD 19.600000 33.959999 32.000000
+ HD1 20.340000 34.700001 32.259998
+ HD2 18.639999 34.240002 32.459999
+ CE 19.500000 33.900002 30.440002
+ HE 20.400000 33.980000 29.840002
+ CZ 18.340000 33.639999 29.860003
+ HZ1 18.320000 33.740002 28.780001
+ HZ2 17.440001 33.520004 30.459999
+ C 22.120001 31.400002 34.299999
+ O 22.379999 30.520002 33.459999
+ N 23.080000 32.160000 34.720005
+ H 22.840000 32.860004 35.419998
+ CA 24.459999 32.020000 34.279999
+ HA 24.459999 31.900002 33.200001
+ CB 25.080002 33.439999 34.500000
+ HB1 25.020000 33.580002 35.580002
+ HB2 24.379999 34.180000 34.099998
+ CG 26.440001 33.639999 33.759998
+ HG1 26.799999 32.660000 33.480000
+ HG2 27.139999 34.139999 34.439999
+ CD 26.420000 34.680000 32.620003
+ OE1 25.360001 35.160000 32.220001
+ NE2 27.480000 35.040001 31.940001
+ 1HE2 27.379999 35.860001 31.340000
+ 2HE2 28.380001 34.639999 32.060005
+ C 25.280001 30.860001 34.939999
+ O 26.180000 30.260000 34.279999
+ N 24.980000 30.420002 36.180004
+ H 24.219999 30.900000 36.660000
+ CA 25.379999 29.100002 36.779999
+ HA1 24.959999 28.940001 37.780003
+ HA2 26.459999 28.959999 36.820000
+ C 24.879999 28.000002 35.780003
+ O 25.660000 27.220001 35.200001
+ N 23.600000 28.060001 35.340000
+ H 22.959999 28.700001 35.740002
+ CA 23.080000 26.960001 34.520000
+ HA 23.420000 26.020002 34.959999
+ CB 21.559999 27.080002 34.500000
+ HB1 21.299999 28.000002 33.980000
+ HB2 21.379999 27.160002 35.580002
+ CG 20.639999 25.940001 34.119999
+ HG 20.959999 25.080000 34.680000
+ CD1 19.160000 26.080000 34.560001
+ 1HD1 18.740000 26.940002 34.060005
+ 2HD1 18.520000 25.320000 34.099998
+ 3HD1 19.020000 26.100002 35.640003
+ CD2 20.580000 25.520000 32.680000
+ 1HD2 20.200001 24.520000 32.520000
+ 2HD2 19.959999 26.200001 32.080006
+ 3HD2 21.540001 25.620003 32.180000
+ C 23.639999 26.879999 33.099998
+ O 24.219999 25.879999 32.760002
+ N 23.840000 28.020002 32.419998
+ H 23.360001 28.800001 32.799999
+ CA 24.480001 28.180000 31.120003
+ CB1 24.520000 29.680000 30.920000
+ 1HB1 24.959999 30.100000 31.820002
+ 2HB1 23.500000 30.060001 30.860001
+ CB2 23.540001 27.620003 29.960001
+ 1HB2 23.719999 28.140001 29.020000
+ 2HB2 22.480000 27.620003 30.219999
+ 3HB2 23.820000 26.560001 29.840002
+ CG 25.400002 30.360003 29.799999
+ HG1 24.760000 30.140001 28.940001
+ HG2 26.320002 29.799999 29.700003
+ CD 25.520000 31.940001 29.960001
+ HD1 25.920000 32.259998 30.920000
+ HD2 24.520000 32.380001 29.920002
+ CE 26.219999 32.740005 28.820002
+ HE 25.840000 32.660000 27.820002
+ CZ 27.459999 33.280003 28.980000
+ HZ1 27.900000 33.660004 28.060001
+ HZ2 27.959997 33.340000 29.920002
+ C 25.940001 27.639999 31.180002
+ O 26.459999 27.059999 30.180000
+ N 26.640001 27.900000 32.259998
+ H 26.160000 28.340000 33.020000
+ CA 28.059999 27.440001 32.419998
+ HA 28.519999 27.500000 31.420000
+ CB 28.760000 28.459999 33.280003
+ HB1 28.259998 28.459999 34.240002
+ HB2 28.559999 29.440001 32.860004
+ CG 30.260002 28.240000 33.420002
+ HG1 30.620001 28.100000 32.400002
+ HG2 30.559999 27.379999 34.020000
+ CD 30.940001 29.520000 33.959999
+ HD1 30.400000 29.719999 34.900002
+ HD2 30.680000 30.320000 33.280003
+ NE 32.439999 29.260002 34.119999
+ HE 32.779999 28.360001 33.779999
+ CZ 33.240002 29.920002 34.860004
+ NH1 33.000000 31.040003 35.400002
+ 1HH1 32.080002 31.460001 35.340000
+ 2HH1 33.759998 31.580000 35.780003
+ NH2 34.480000 29.440001 35.060001
+ 1HH2 34.799999 28.580002 34.639999
+ 2HH2 35.119999 29.920002 35.680000
+ C 28.200001 25.960001 32.939999
+ O 29.300001 25.440002 32.660000
+ N 27.219999 25.360003 33.639999
+ H 26.420000 25.820002 34.020000
+ CA 27.160000 23.879999 33.860001
+ HA 28.120001 23.540001 34.200005
+ CB 26.139999 23.500000 34.919998
+ HB1 25.700001 22.540001 34.639999
+ HB2 25.360001 24.280001 34.840000
+ CG 26.559999 23.440002 36.400002
+ HG 27.040001 24.340000 36.799999
+ CD1 25.379999 23.180002 37.279999
+ 1HD1 25.639999 23.180002 38.360001
+ 2HD1 24.660000 24.000000 37.200001
+ 3HD1 24.959999 22.240000 37.000000
+ CD2 27.480000 22.299999 36.840004
+ 1HD2 27.680000 22.299999 37.900005
+ 2HD2 26.980000 21.340000 36.660000
+ 3HD2 28.400002 22.360001 36.259998
+ C 26.900000 23.200001 32.520000
+ O 27.660000 22.340000 32.259998
+ N 26.040001 23.720001 31.620003
+ H 25.340000 24.380001 31.920002
+ CA 25.780001 23.240000 30.260000
+ HA1 24.840000 23.680000 29.920002
+ HA2 25.540001 22.160000 30.320000
+ C 26.940001 23.400000 29.260002
+ O 27.219999 22.480000 28.520002
+ N 27.719999 24.459999 29.240002
+ H 27.299999 25.340000 29.500000
+ CA 28.959999 24.660000 28.440002
+ HA 28.800001 24.540001 27.360001
+ CB 29.340002 26.139999 28.660002
+ HB1 29.580002 26.340000 29.700003
+ HB2 28.420002 26.700001 28.540003
+ CG 30.480001 26.680002 27.780001
+ OD1 30.200001 26.940002 26.580000
+ OD2 31.620001 26.780001 28.180000
+ C 30.079998 23.680000 28.820002
+ O 30.739998 23.060001 27.900000
+ N 30.280003 23.580002 30.100000
+ H 29.639999 24.040003 30.740000
+ CA 31.299999 22.660002 30.680000
+ HA 32.299999 22.820000 30.260000
+ CB 31.440002 22.820000 32.220001
+ HB1 30.459997 22.580002 32.620003
+ HB2 31.620001 23.820000 32.599998
+ CG 32.439999 21.840000 32.860004
+ HG1 33.459999 21.860003 32.439999
+ HG2 32.279999 20.800001 32.620003
+ CD 32.459999 21.959999 34.380001
+ OE1 31.379997 21.980000 35.040001
+ OE2 33.560001 21.760000 35.020000
+ C 30.860001 21.240000 30.260000
+ O 31.760000 20.360001 30.180000
+ N 29.580002 20.959999 30.020000
+ H 28.919998 21.620001 30.400000
+ CA 29.120001 19.700001 29.400002
+ HA 29.740000 18.900000 29.820002
+ CB 27.719999 19.280003 29.960001
+ HB 26.980000 20.000000 29.600000
+ CG2 27.340000 17.920000 29.380001
+ 1HG2 27.440001 17.960001 28.299999
+ 2HG2 28.000002 17.260000 29.940002
+ 3HG2 26.280001 17.740000 29.580000
+ CG1 27.620001 19.240000 31.460001
+ 1HG1 28.200001 20.020000 31.960001
+ 2HG1 28.200001 18.340000 31.740002
+ CD 26.280001 19.080002 32.080006
+ HD1 25.920000 18.120001 31.660000
+ HD2 26.379999 19.020002 33.160000
+ HD3 25.680000 19.940002 31.799999
+ C 29.300001 19.680002 27.900000
+ O 29.860003 18.740000 27.420002
+ N 28.860001 20.740002 27.100000
+ H 28.340000 21.460001 27.560001
+ CA 28.919998 20.680000 25.660000
+ HA 28.400002 19.799999 25.300001
+ CB 28.360001 21.959999 24.980001
+ HB1 28.420002 21.780001 23.900000
+ HB2 28.940002 22.840000 25.219999
+ CG 26.940001 22.160000 25.380001
+ OD1 26.240000 21.219999 25.740000
+ ND2 26.420000 23.360001 25.200001
+ 1HD2 25.420000 23.380001 25.380001
+ 2HD2 26.920000 24.100002 24.740000
+ C 30.280003 20.299999 25.139999
+ O 30.359999 19.660000 24.059999
+ N 31.400002 20.680000 25.780001
+ H 31.299999 21.379999 26.480000
+ CA 32.740002 20.260000 25.459999
+ HA 33.020000 20.680000 24.500002
+ CB 33.720001 20.860003 26.520000
+ HB1 33.599998 20.660000 27.580000
+ HB2 34.720001 20.559999 26.280003
+ HB3 33.660000 21.940001 26.360003
+ C 32.939999 18.719999 25.380001
+ O 33.700001 18.280003 24.520000
+ N 32.299999 17.879999 26.160002
+ H 31.840002 18.320000 26.920000
+ CA 32.380001 16.440001 26.000000
+ HA 33.400002 16.059999 25.940001
+ CB 31.800001 15.760000 27.280003
+ HB1 31.620001 14.740001 26.920000
+ HB2 30.820000 16.200001 27.459999
+ CG 32.639999 15.680000 28.559999
+ CD1 32.360001 16.400000 29.700003
+ HD1 31.459999 17.000000 29.719999
+ CE1 33.080002 16.180000 30.959999
+ HE1 32.880001 16.799999 31.820002
+ CZ 34.180000 15.340000 30.920000
+ OH 34.840000 15.100000 32.099998
+ HH 34.459999 15.660001 32.779999
+ CE2 34.540001 14.660001 29.780003
+ HE2 35.439999 14.060000 29.780003
+ CD2 33.740002 14.860000 28.580002
+ HD2 34.000000 14.240000 27.740002
+ C 31.580000 15.980000 24.780001
+ O 32.000000 15.100000 24.040003
+ N 30.540003 16.660000 24.400000
+ H 30.240002 17.480000 24.900002
+ CA 29.780001 16.280001 23.180002
+ HA 29.660000 15.200000 23.180002
+ CB 28.380001 16.879999 23.040003
+ HB1 27.940001 16.860001 22.040001
+ HB2 28.459999 17.940001 23.299999
+ CG 27.379999 16.400000 24.139999
+ CD1 27.379999 15.040000 24.520000
+ HD1 28.020002 14.280000 24.080000
+ CE1 26.520000 14.600001 25.520000
+ HE1 26.580000 13.600000 25.900002
+ CZ 25.700001 15.580001 26.180000
+ OH 24.840000 15.180001 27.160002
+ HH 24.299999 15.880001 27.540003
+ CE2 25.660000 16.920000 25.799999
+ HE2 24.959999 17.560001 26.320000
+ CD2 26.520000 17.320000 24.760002
+ HD2 26.420000 18.340000 24.420000
+ C 30.559999 16.700003 21.900000
+ O 30.580000 15.960001 20.920000
+ N 31.219999 17.820002 22.040001
+ H 31.019999 18.420002 22.820000
+ CA 32.060001 18.379999 21.040001
+ HA 31.480000 18.400000 20.100000
+ CB 32.360001 19.820000 21.460001
+ HB1 33.000000 19.840000 22.340000
+ HB2 32.740002 20.459999 20.660000
+ HB3 31.400002 20.260000 21.719999
+ C 33.279999 17.459999 20.740002
+ O 33.560001 17.200001 19.540003
+ N 33.820000 16.860001 21.800001
+ H 33.560001 17.260000 22.700001
+ CA 34.820000 15.800000 21.639999
+ HA 35.680000 16.160000 21.059999
+ CB 35.299999 15.460000 23.040003
+ HB1 34.480000 15.060000 23.640001
+ HB2 35.660000 16.340000 23.600000
+ CG 36.380001 14.400001 23.040003
+ HG1 37.200001 14.740001 22.400002
+ HG2 35.919998 13.560000 22.540001
+ CD 36.880001 14.080000 24.480000
+ HD1 35.980000 14.080000 25.100002
+ HD2 37.500000 14.920001 24.780001
+ NE 37.680000 12.860000 24.600000
+ HE 38.660000 13.000000 24.780001
+ CZ 37.200001 11.580000 24.380001
+ NH1 36.000000 11.220000 24.160000
+ 1HH1 35.259998 11.880000 23.959999
+ 2HH1 35.860001 10.220000 24.080000
+ NH2 38.020000 10.540000 24.559999
+ 1HH2 38.939999 10.720000 24.900002
+ 2HH2 37.720001 9.620000 24.240002
+ C 34.240002 14.500000 20.900000
+ O 34.799999 13.940001 19.980000
+ N 33.060001 13.980000 21.379999
+ H 32.580002 14.500000 22.100000
+ CA 32.360001 12.780001 20.780001
+ HA 33.080002 11.980000 20.660000
+ CB 31.180002 12.280000 21.660002
+ HB1 30.220001 12.640000 21.299999
+ HB2 31.279999 12.640000 22.680000
+ CG 31.240000 10.760001 21.780001
+ HG1 32.180000 10.500001 22.280001
+ HG2 31.180002 10.300001 20.800001
+ CD 30.160000 10.220000 22.720001
+ HD1 29.179998 10.420000 22.280001
+ HD2 30.299999 10.660000 23.700003
+ NE 30.320000 8.780001 22.900000
+ HE 31.140001 8.340000 22.480000
+ CZ 29.540001 8.020001 23.600000
+ NH1 28.480000 8.460000 24.160000
+ 1HH1 28.100000 9.380000 23.980001
+ 2HH1 27.860001 7.740000 24.500002
+ NH2 29.819998 6.720000 23.780003
+ 1HH2 30.700001 6.380000 23.420000
+ 2HH2 29.120001 6.200000 24.280001
+ C 31.919998 13.100000 19.340002
+ O 31.800001 12.200000 18.440001
+ N 31.740000 14.360001 19.000000
+ H1 31.860001 15.020000 19.760000
+ H2 31.540001 14.640000 18.040001
+380
+# CELL(abcABC): 55.598 55.569 55.569 90.00 90.00 90.00
+ 1HH3 20.940001 34.540001 40.439995
+ CH3 20.299999 34.580002 39.560001
+ 2HH3 19.719999 35.499996 39.500000
+ 3HH3 19.559999 33.799995 39.680000
+ C 21.200001 34.419998 38.439999
+ O 21.360001 33.320000 38.000000
+ N 21.799999 35.520000 37.880001
+ H 21.719999 36.459995 38.239998
+ CA 22.400000 35.439999 36.499996
+ HA 21.820000 34.939999 35.740002
+ CB 22.860001 36.840000 35.919994
+ HB 23.639999 37.199997 36.599998
+ CG2 23.480000 36.779999 34.500000
+ 1HG2 22.740000 36.499996 33.759995
+ 2HG2 23.920002 37.739998 34.180000
+ 3HG2 24.400000 36.200001 34.520000
+ CG1 21.820000 37.959999 35.999996
+ 1HG1 21.280001 38.000000 36.939999
+ 2HG1 21.020000 37.680000 35.299995
+ CD 22.320000 39.359997 35.820000
+ HD1 21.660000 40.139999 36.200001
+ HD2 23.240000 39.520000 36.380001
+ HD3 22.520000 39.619999 34.779999
+ C 23.680002 34.540001 36.619999
+ O 23.920002 33.679996 35.779999
+ N 24.460001 34.799995 37.720001
+ H 24.340000 35.579998 38.340000
+ CA 25.580000 33.919998 38.000000
+ HA 26.360003 34.020000 37.239998
+ CB 26.080000 34.180000 39.419998
+ HB1 26.860001 33.439999 39.580002
+ HB2 25.420000 33.939999 40.259998
+ CG 26.700001 35.539997 39.619999
+ CD1 26.520002 36.299999 40.759998
+ HD1 25.940001 35.959995 41.599998
+ NE1 27.180000 37.480000 40.639999
+ HE1 27.280001 38.139999 41.400002
+ CE2 27.799999 37.599998 39.399998
+ CZ2 28.779999 38.480000 38.880001
+ HZ2 29.040003 39.299999 39.520000
+ CH2 29.440002 38.239998 37.659996
+ HH2 30.020000 39.040001 37.199997
+ CZ3 29.180000 37.039997 36.959995
+ HZ3 29.500000 36.860001 35.959995
+ CE3 28.299999 36.060001 37.520000
+ HE3 28.100002 35.139999 36.999996
+ CD2 27.620003 36.320000 38.779995
+ C 25.160000 32.400002 38.000000
+ O 25.960001 31.540001 37.739998
+ N 23.940001 32.059998 38.480000
+ H 23.379999 32.880001 38.720001
+ CA 23.440002 30.700001 38.639999
+ HA 24.200001 30.000000 38.959999
+ CB 22.260002 30.559999 39.619999
+ HB1 21.959999 29.519999 39.580002
+ HB2 21.420000 31.100000 39.160000
+ CG 22.639999 31.079998 41.019997
+ HG1 22.700001 32.160000 40.979996
+ HG2 21.780001 30.760000 41.619999
+ CD 23.920002 30.639997 41.680000
+ HD1 23.940001 29.540001 41.599998
+ HD2 24.760000 31.000000 41.080002
+ CE 24.040001 31.160000 43.160000
+ HE1 23.100000 31.040001 43.719997
+ HE2 24.420000 32.179996 43.200001
+ HE3 24.719999 30.559999 43.779999
+ C 23.080000 30.260000 37.239998
+ O 23.520002 29.200001 36.779999
+ N 22.340002 31.059999 36.499996
+ H 21.940002 31.860001 36.959995
+ CA 21.920000 30.739998 35.180000
+ CB1 21.260000 32.080002 34.639999
+ 1HB1 22.040001 32.779999 34.360001
+ 2HB1 20.680002 32.580002 35.400002
+ CB2 20.820000 29.639997 35.299995
+ 1HB2 21.360001 28.840000 35.799999
+ 2HB2 20.459999 29.359999 34.320000
+ 3HB2 20.020000 29.879997 35.999996
+ CG 20.240000 31.980000 33.419998
+ HG1 20.680002 31.600000 32.480000
+ HG2 19.400000 31.320000 33.580002
+ CD 19.620001 33.360001 33.179996
+ HD1 20.320000 34.119999 32.799999
+ HD2 19.120001 33.740002 34.060001
+ CE 18.480001 33.200001 32.179996
+ HE 17.480000 33.160000 32.580002
+ CZ 18.639999 33.259998 30.839998
+ HZ1 17.760000 33.179996 30.219999
+ HZ2 19.600000 33.419998 30.379997
+ C 23.120001 30.419998 34.240002
+ O 23.100000 29.379997 33.619999
+ N 24.120001 31.320000 34.220001
+ H 24.040001 32.080002 34.879997
+ CA 25.340002 31.239998 33.320000
+ HA 25.160000 31.079998 32.259998
+ CB 26.040003 32.639996 33.380001
+ HB1 26.580000 32.799999 34.299995
+ HB2 25.219999 33.340000 33.340000
+ CG 26.920000 33.040001 32.160000
+ HG1 27.700003 32.279999 32.119999
+ HG2 27.360001 33.959999 32.520000
+ CD 26.120003 33.179996 30.839998
+ OE1 25.000000 33.540001 30.739998
+ NE2 26.840000 33.060001 29.760000
+ 1HE2 26.360003 33.179996 28.879997
+ 2HE2 27.840000 33.080002 29.879997
+ C 26.240000 30.079998 33.679996
+ O 27.100000 29.660000 32.880001
+ N 26.200003 29.600000 34.959999
+ H 25.600000 30.100000 35.599998
+ CA 26.840000 28.400000 35.459995
+ HA1 27.060001 28.419998 36.520000
+ HA2 27.780003 28.240000 34.919998
+ C 26.080000 27.120001 35.080002
+ O 26.700001 26.239998 34.520000
+ N 24.719999 27.100000 35.060001
+ H 24.360001 27.899998 35.579998
+ CA 23.840002 25.980000 34.680000
+ HA 24.060001 25.000000 35.080002
+ CB 22.360001 26.180000 35.040001
+ HB1 22.160000 27.040001 34.400002
+ HB2 22.219999 26.480000 36.079998
+ CG 21.400000 25.040001 34.759995
+ HG 21.860001 24.219999 34.220001
+ CD1 21.040001 24.440001 36.079998
+ 1HD1 20.520000 25.199999 36.680000
+ 2HD1 20.480000 23.519999 36.039997
+ 3HD1 21.959999 24.280001 36.619999
+ CD2 20.180000 25.440001 34.080002
+ 1HD2 19.400000 25.940001 34.639999
+ 2HD2 20.580000 26.080000 33.299999
+ 3HD2 19.700001 24.540001 33.679996
+ C 23.860001 25.820000 33.179996
+ O 23.840002 24.659998 32.679996
+ N 23.920002 26.899998 32.380001
+ H 23.900000 27.820000 32.779999
+ CA 24.040001 26.839998 30.879997
+ CB1 24.140001 28.379997 30.459999
+ 1HB1 24.920000 28.819998 31.100000
+ 2HB1 23.219999 28.919998 30.639997
+ CB2 22.820000 26.259998 30.239998
+ 1HB2 22.960001 26.259998 29.160000
+ 2HB2 21.940002 26.879997 30.440001
+ 3HB2 22.580002 25.239998 30.519999
+ CG 24.680000 28.540001 29.079998
+ HG1 24.080000 27.939999 28.419998
+ HG2 25.720001 28.319998 28.919998
+ CD 24.480000 30.019999 28.639999
+ HD1 25.219999 30.679998 29.119999
+ HD2 23.459999 30.360001 28.840000
+ CE 24.600000 30.219999 27.120001
+ HE 23.840002 30.820000 26.660000
+ CZ 25.660000 29.760000 26.420000
+ HZ1 25.580000 29.819998 25.340000
+ HZ2 26.480000 29.240000 26.899998
+ C 25.320000 26.120001 30.479998
+ O 25.540001 25.379999 29.519999
+ N 26.379999 26.379999 31.320000
+ H 26.080000 26.819998 32.179996
+ CA 27.680000 25.739998 31.239998
+ HA 27.980000 25.659998 30.200001
+ CB 28.779999 26.660000 31.879999
+ HB1 28.539999 26.740000 32.939999
+ HB2 28.799999 27.620001 31.379999
+ CG 30.039999 25.900000 31.760000
+ HG1 30.120001 25.520000 30.739998
+ HG2 30.000002 25.199999 32.599995
+ CD 31.280001 26.819998 32.080002
+ HD1 31.059999 27.379997 32.980000
+ HD2 31.420002 27.559999 31.279999
+ NE 32.480000 26.040001 32.279999
+ HE 32.240005 25.100000 32.580002
+ CZ 33.700001 26.400000 32.380001
+ NH1 34.180000 27.660000 32.299999
+ 1HH1 33.660000 28.500000 32.160000
+ 2HH1 35.180000 27.820000 32.360001
+ NH2 34.500000 25.379999 32.560001
+ 1HH2 34.099998 24.459999 32.580002
+ 2HH2 35.400002 25.719997 32.900002
+ C 27.660000 24.240000 31.639997
+ O 28.480000 23.420000 31.160000
+ N 26.740002 23.799999 32.500000
+ H 26.219999 24.520000 32.959999
+ CA 26.660000 22.419998 32.919998
+ HA 27.620003 21.919998 33.040001
+ CB 26.020000 22.299999 34.279999
+ HB1 25.860001 21.219997 34.400002
+ HB2 24.980000 22.620001 34.160000
+ CG 26.680002 22.860001 35.560001
+ HG 26.980001 23.879999 35.339996
+ CD1 25.680000 22.959997 36.720001
+ 1HD1 26.040003 23.559998 37.540001
+ 2HD1 24.799999 23.499998 36.360001
+ 3HD1 25.379999 21.959999 37.060001
+ CD2 27.799999 21.819998 35.919994
+ 1HD2 28.299999 22.080000 36.840000
+ 2HD2 27.300001 20.860001 36.160000
+ 3HD2 28.459999 21.639999 35.080002
+ C 25.980000 21.580000 31.760000
+ O 26.180000 20.340000 31.660000
+ N 25.260002 22.160000 30.879997
+ H 25.040001 23.100000 31.139997
+ CA 25.120001 21.559999 29.559999
+ HA1 24.380001 22.200001 29.059999
+ HA2 24.660000 20.559999 29.540001
+ C 26.379999 21.620001 28.680000
+ O 26.820002 20.600000 28.139999
+ N 26.980001 22.780001 28.479998
+ H 26.559999 23.599998 28.919998
+ CA 28.160000 23.019999 27.580000
+ HA 27.820000 22.999998 26.540001
+ CB 28.660002 24.520000 27.820000
+ HB1 29.320000 24.619999 28.680000
+ HB2 27.780003 25.139997 27.919998
+ CG 29.300001 25.100000 26.580000
+ OD1 28.699999 25.360001 25.540001
+ OD2 30.540003 25.059999 26.559999
+ C 29.340000 22.040001 27.879997
+ O 30.020000 21.600000 26.959999
+ N 29.500000 21.639999 29.139997
+ H 28.900002 22.020000 29.840000
+ CA 30.500000 20.620001 29.500000
+ HA 31.420002 20.759998 28.919998
+ CB 30.980000 20.700001 30.979998
+ HB1 31.780001 19.980000 31.139997
+ HB2 30.120001 20.520000 31.619999
+ CG 31.740002 22.059999 31.339998
+ HG1 30.980000 22.840000 31.339998
+ HG2 32.419998 22.280001 30.540001
+ CD 32.419998 22.160000 32.719997
+ OE1 32.720001 21.080000 33.259998
+ OE2 32.639999 23.320000 33.139996
+ C 30.100000 19.139999 29.259998
+ O 31.040001 18.379999 29.019999
+ N 28.879999 18.700001 29.359999
+ H 28.219999 19.360001 29.760000
+ CA 28.400000 17.500000 28.780001
+ HA 28.779999 16.520000 29.040001
+ CB 26.920000 17.360001 29.119999
+ HB 26.440002 18.320000 28.900000
+ CG2 26.299999 16.219999 28.280001
+ 1HG2 26.299999 16.540001 27.219999
+ 2HG2 26.920000 15.319999 28.419998
+ 3HG2 25.260002 16.040001 28.519999
+ CG1 26.799999 17.040001 30.679998
+ 1HG1 27.240000 17.879999 31.179998
+ 2HG1 27.320000 16.100000 30.860001
+ CD 25.400002 16.939999 31.379999
+ HD1 24.780003 16.219999 30.860001
+ HD2 25.480001 16.740000 32.459999
+ HD3 24.860003 17.879999 31.320000
+ C 28.520000 17.520000 27.219999
+ O 28.940001 16.540001 26.600000
+ N 28.059999 18.619999 26.580000
+ H 27.760000 19.400000 27.160000
+ CA 28.160000 18.780001 25.080000
+ HA 27.460001 17.979998 24.820000
+ CB 27.780003 20.179998 24.659998
+ HB1 28.219999 20.360001 23.680000
+ HB2 28.280001 20.940001 25.259998
+ CG 26.260000 20.420000 24.639997
+ OD1 25.420000 19.520000 24.719999
+ ND2 25.800001 21.580000 24.360001
+ 1HD2 24.840000 21.680000 24.079998
+ 2HD2 26.420000 22.379997 24.280001
+ C 29.540001 18.519999 24.500000
+ O 29.660000 17.959997 23.400000
+ N 30.540003 18.879999 25.299999
+ H 30.280001 19.139999 26.239998
+ CA 31.959999 18.820000 25.000000
+ HA 32.240005 19.260000 24.039999
+ CB 32.639999 19.540001 26.160000
+ HB1 33.599998 19.860001 25.719997
+ HB2 32.180000 20.459999 26.500000
+ HB3 32.840000 18.799999 26.939999
+ C 32.480000 17.419998 24.920000
+ O 33.700001 17.139999 24.619999
+ N 31.600000 16.440001 25.159998
+ H 30.660000 16.600000 25.500000
+ CA 31.980001 15.020000 24.959999
+ HA 33.040001 14.900000 25.179998
+ CB 31.400000 14.140000 26.100000
+ HB1 31.320000 13.159999 25.639997
+ HB2 30.379999 14.400000 26.420000
+ CG 32.320000 14.060000 27.319998
+ CD1 32.320000 15.039999 28.259998
+ HD1 31.780001 15.940000 28.080000
+ CE1 32.900002 14.759999 29.519999
+ HE1 32.820000 15.500000 30.320000
+ CZ 33.640003 13.620000 29.719999
+ OH 34.259998 13.399999 30.879997
+ HH 34.020000 14.060000 31.519999
+ CE2 33.759998 12.660000 28.700001
+ HE2 34.380001 11.779999 28.780001
+ CD2 33.119999 12.900000 27.439999
+ HD2 33.180000 12.180000 26.639999
+ C 31.719999 14.520000 23.579998
+ O 32.419998 13.620000 23.059999
+ N 30.660000 15.100000 22.959997
+ H 30.020000 15.739999 23.400000
+ CA 30.200001 14.580000 21.719999
+ HA 30.280001 13.500000 21.959999
+ CB 28.840000 15.139999 21.359999
+ HB1 28.500002 14.640000 20.459999
+ HB2 28.900002 16.240000 21.279999
+ CG 27.799999 15.059999 22.419998
+ CD1 27.440001 13.800000 23.059999
+ HD1 27.940002 12.900000 22.719999
+ CE1 26.500000 13.759999 24.019999
+ HE1 26.320000 12.879999 24.639997
+ CZ 25.740000 14.920000 24.379999
+ OH 24.799999 14.880000 25.400000
+ HH 24.440001 15.759999 25.520000
+ CE2 25.940001 16.139999 23.639999
+ HE2 25.260002 16.959999 23.820000
+ CD2 27.040001 16.200001 22.780001
+ HD2 27.280001 17.200001 22.480000
+ C 31.100002 14.720000 20.480000
+ O 30.780003 14.159999 19.440001
+ N 32.200001 15.459999 20.639999
+ H 32.279999 16.040001 21.459999
+ CA 33.320004 15.580000 19.679998
+ HA 32.820000 15.259999 18.760000
+ CB 33.860001 17.020000 19.620001
+ HB1 34.480000 17.260000 20.459999
+ HB2 34.480000 17.120001 18.719999
+ HB3 33.020000 17.719999 19.559999
+ C 34.400002 14.459999 19.840000
+ O 35.480000 14.640000 19.240000
+ N 34.120003 13.399999 20.559999
+ H 33.279999 13.459999 21.100000
+ CA 35.060001 12.360000 20.940001
+ HA 35.660000 12.080000 20.080000
+ CB 35.919998 12.819999 22.160000
+ HB1 35.259998 12.660000 23.019999
+ HB2 36.099998 13.860000 21.980000
+ CG 37.259998 12.100000 22.399998
+ HG1 37.660004 12.660000 23.240000
+ HG2 37.959999 12.319999 21.600000
+ CD 37.160000 10.659999 22.899998
+ HD1 37.160000 9.900000 22.100000
+ HD2 36.200001 10.600000 23.400000
+ NE 38.259998 10.220000 23.799999
+ HE 39.119999 10.720000 23.820000
+ CZ 38.279999 9.020000 24.379999
+ NH1 37.259998 8.200000 24.280001
+ 1HH1 36.320004 8.520000 24.099998
+ 2HH1 37.340004 7.280000 24.679998
+ NH2 39.320004 8.620000 25.059999
+ 1HH2 40.180004 9.140000 25.139997
+ 2HH2 39.259998 7.659999 25.320000
+ C 34.259998 11.060000 21.279999
+ O 34.700001 9.900000 20.980000
+ N 33.080002 11.260000 21.839998
+ H 32.780003 12.180000 22.139999
+ CA 32.160000 10.139999 22.160000
+ HA 32.480000 9.120000 21.899998
+ CB 31.879999 10.119999 23.660000
+ HB1 30.960001 10.679999 23.840000
+ HB2 32.720001 10.619999 24.139999
+ CG 31.780001 8.660000 24.299999
+ HG1 32.820000 8.360000 24.440001
+ HG2 31.280001 8.040000 23.559998
+ CD 31.059999 8.740000 25.620001
+ HD1 30.059999 9.140000 25.440001
+ HD2 31.520000 9.480000 26.279999
+ NE 31.120001 7.420000 26.259998
+ HE 32.020000 7.039999 26.480000
+ CZ 30.039999 6.740000 26.680000
+ NH1 28.820002 7.100000 26.359999
+ 1HH1 28.639999 7.860000 25.739998
+ 2HH1 28.040001 6.540000 26.660000
+ NH2 30.299999 5.599999 27.280001
+ 1HH2 31.240000 5.260000 27.339998
+ 2HH2 29.540001 4.940000 27.419998
+ C 30.900000 10.200000 21.319998
+ O 29.879999 9.660000 21.760000
+ N 31.000000 10.939999 20.219997
+ H1 31.840000 11.439999 20.020000
+ H2 30.139999 10.939999 19.699999
+380
+# CELL(abcABC): 55.598 55.569 55.569 90.00 90.00 90.00
+ 1HH3 20.200003 34.900002 37.340000
+ CH3 20.840000 35.760002 37.040001
+ 2HH3 21.520000 35.900005 37.880001
+ 3HH3 20.260000 36.660000 36.840004
+ C 21.660000 35.360001 35.840000
+ O 21.500002 34.340000 35.259998
+ N 22.620001 36.180004 35.459999
+ H 22.840000 36.960003 36.080002
+ CA 23.320000 36.099998 34.200001
+ HA 22.580000 35.820000 33.439999
+ CB 23.780001 37.459999 33.760002
+ HB 22.920000 38.119999 33.880001
+ CG2 24.879999 38.119999 34.660000
+ 1HG2 25.780001 37.500004 34.740002
+ 2HG2 25.120001 39.139999 34.380001
+ 3HG2 24.620001 38.200001 35.720001
+ CG1 24.200001 37.380005 32.279999
+ 1HG1 23.680002 36.599998 31.740000
+ 2HG1 25.260002 37.119999 32.259998
+ CD 24.100000 38.720001 31.600002
+ HD1 24.380001 38.619999 30.540001
+ HD2 23.120003 39.180000 31.700001
+ HD3 24.860001 39.340004 32.099998
+ C 24.520000 35.000000 34.200001
+ O 24.840002 34.500000 33.120003
+ N 25.059999 34.540001 35.380005
+ H 24.660000 34.900002 36.240002
+ CA 25.960001 33.419998 35.640003
+ HA 26.520000 33.200001 34.740002
+ CB 27.020002 33.840000 36.680000
+ HB1 27.680000 32.980003 36.720005
+ HB2 26.639999 34.080002 37.680000
+ CG 27.900002 35.000000 36.200001
+ CD1 28.139999 36.139999 36.919998
+ HD1 27.720001 36.300003 37.900005
+ NE1 29.020000 37.020000 36.200001
+ HE1 29.500002 37.820000 36.599998
+ CE2 29.440001 36.380001 35.020000
+ CZ2 30.360001 36.779999 34.020000
+ HZ2 30.940002 37.680000 34.099998
+ CH2 30.500000 36.040005 32.880001
+ HH2 31.220001 36.320000 32.139999
+ CZ3 29.780001 34.799999 32.759998
+ HZ3 29.900000 34.139999 31.900000
+ CE3 28.860003 34.459999 33.740002
+ HE3 28.440001 33.459999 33.700001
+ CD2 28.620003 35.220001 34.919998
+ C 25.219999 32.139999 36.020000
+ O 25.799999 31.100000 35.880001
+ N 23.960001 32.259998 36.459999
+ H 23.520000 33.160000 36.580006
+ CA 23.040001 31.180000 36.680000
+ HA 23.540003 30.420000 37.279999
+ CB 21.820000 31.600002 37.520000
+ HB1 21.080002 30.820002 37.599998
+ HB2 21.180000 32.380001 37.100002
+ CG 22.060001 32.139999 38.880001
+ HG1 22.840000 32.900002 38.820004
+ HG2 21.260000 32.720005 39.340004
+ CD 22.440001 31.060001 39.860001
+ HD1 21.620001 30.360001 39.980000
+ HD2 23.240000 30.460001 39.400002
+ CE 22.920000 31.700001 41.139999
+ HE1 23.160000 30.960001 41.900005
+ HE2 22.000000 32.200005 41.460003
+ HE3 23.799999 32.320004 41.020000
+ C 22.580000 30.580000 35.340000
+ O 22.520002 29.379999 35.040001
+ N 22.280001 31.520002 34.420002
+ H 22.299999 32.480000 34.759998
+ CA 21.980000 31.379999 33.020000
+ CB1 21.740000 32.779999 32.480000
+ 1HB1 22.580000 33.400005 32.820000
+ 2HB1 20.879999 33.259998 32.919998
+ CB2 20.600000 30.740000 32.740002
+ 1HB2 20.639999 29.680000 33.020000
+ 2HB2 20.379999 30.719999 31.660002
+ 3HB2 19.840000 31.100000 33.419998
+ CG 21.760000 33.060001 31.040001
+ HG1 22.820000 33.200001 30.760002
+ HG2 21.440001 32.160000 30.520000
+ CD 20.980000 34.360001 30.780003
+ HD1 21.500002 35.160000 31.299999
+ HD2 19.940001 34.240002 31.100000
+ CE 20.920000 34.660000 29.320000
+ HE 20.360001 34.080002 28.620001
+ CZ 21.780001 35.560001 28.719999
+ HZ1 21.799999 35.680000 27.660000
+ HZ2 22.559999 35.900005 29.379999
+ C 23.080002 30.500000 32.220001
+ O 22.879999 29.420002 31.620001
+ N 24.320000 31.060001 32.360001
+ H 24.299999 32.000000 32.740002
+ CA 25.600000 30.480000 31.940002
+ HA 25.500000 30.240002 30.880001
+ CB 26.760000 31.440002 32.139999
+ HB1 27.200003 31.360003 33.139999
+ HB2 26.299999 32.419998 32.180004
+ CG 27.780001 31.420002 30.980001
+ HG1 28.200001 30.420000 30.880001
+ HG2 28.559999 32.119999 31.299999
+ CD 27.260000 31.920000 29.620001
+ OE1 26.120001 32.340000 29.480000
+ NE2 28.060001 31.940002 28.580000
+ 1HE2 27.639999 32.240002 27.719999
+ 2HE2 29.000002 31.560001 28.660000
+ C 25.920000 29.180000 32.599998
+ O 26.440001 28.320002 31.940002
+ N 25.459999 28.960001 33.799999
+ H 25.120001 29.740002 34.360001
+ CA 25.600000 27.660000 34.480000
+ HA1 25.600000 27.780003 35.560001
+ HA2 26.540001 27.180002 34.160000
+ C 24.520000 26.580002 34.200001
+ O 24.760000 25.400000 34.320004
+ N 23.420000 27.040003 33.619999
+ H 23.220001 28.000000 33.840000
+ CA 22.440001 26.180002 32.939999
+ HA 22.219999 25.260002 33.480000
+ CB 21.080002 26.799999 32.740002
+ HB1 21.280001 27.700003 32.160000
+ HB2 20.639999 26.920002 33.720001
+ CG 20.060001 26.139999 31.780001
+ HG 20.639999 25.820000 30.920002
+ CD1 19.460001 24.920002 32.480000
+ 1HD1 19.139999 24.280001 31.660002
+ 2HD1 20.260000 24.360001 32.959999
+ 3HD1 18.540001 25.139999 33.020000
+ CD2 18.900002 27.100002 31.360003
+ 1HD2 18.379999 27.440002 32.240002
+ 2HD2 19.240000 27.959999 30.780003
+ 3HD2 18.080000 26.660000 30.780003
+ C 23.020000 25.700001 31.580002
+ O 22.940001 24.480000 31.260000
+ N 23.480000 26.700001 30.840002
+ H 23.280001 27.600000 31.299999
+ CA 24.180000 26.620001 29.560001
+ CB1 24.820000 27.980000 29.160000
+ 1HB1 25.780001 27.940001 29.680000
+ 2HB1 24.240002 28.879999 29.360003
+ CB2 23.059999 26.380001 28.500000
+ 1HB2 23.420000 26.200001 27.500002
+ 2HB2 22.400000 27.240002 28.420000
+ 3HB2 22.540001 25.459999 28.780003
+ CG 25.299999 27.940001 27.719999
+ HG1 24.480000 28.080000 27.020000
+ HG2 25.820000 27.000000 27.580002
+ CD 26.280001 29.120001 27.440002
+ HD1 25.940001 30.000000 27.980000
+ HD2 26.260000 29.480000 26.400000
+ CE 27.720001 28.740000 27.719999
+ HE 28.240000 28.860003 28.660000
+ CZ 28.379999 28.120003 26.760000
+ HZ1 29.399998 27.860001 26.980001
+ HZ2 27.840000 27.840002 25.879999
+ C 25.260002 25.520002 29.600002
+ O 25.360001 24.600000 28.740000
+ N 26.059999 25.459999 30.700003
+ H 25.879999 26.219999 31.340000
+ CA 27.280001 24.580002 30.960001
+ HA 28.000000 24.840000 30.200003
+ CB 27.920002 25.020000 32.259998
+ HB1 27.160002 25.000000 33.040001
+ HB2 28.180000 26.080000 32.259998
+ CG 29.100002 24.160000 32.500000
+ HG1 29.740002 24.240000 31.620001
+ HG2 28.820000 23.120001 32.740002
+ CD 29.900000 24.760000 33.680000
+ HD1 29.280001 24.820000 34.599998
+ HD2 30.220001 25.780003 33.459999
+ NE 31.040003 23.959999 34.160000
+ HE 31.299999 23.200003 33.540001
+ CZ 31.760000 24.120003 35.180000
+ NH1 31.740000 25.059999 36.060001
+ 1HH1 31.040003 25.760000 35.900005
+ 2HH1 32.400002 25.120003 36.820004
+ NH2 32.680000 23.219999 35.400002
+ 1HH2 32.680000 22.400002 34.840004
+ 2HH2 33.139999 23.219999 36.300003
+ C 26.920000 23.139999 30.920002
+ O 27.660000 22.379999 30.320002
+ N 25.799999 22.800001 31.480001
+ H 25.240000 23.500000 31.940002
+ CA 25.299999 21.480000 31.620001
+ HA 26.160000 21.080000 32.180004
+ CB 24.040001 21.440001 32.520000
+ HB1 23.540003 20.480000 32.459999
+ HB2 23.299999 22.000002 31.940002
+ CG 24.200001 21.860003 33.959999
+ HG 24.860001 22.720001 34.040005
+ CD1 22.920000 22.260002 34.639999
+ 1HD1 22.459999 23.100000 34.119999
+ 2HD1 22.200001 21.460001 34.400002
+ 3HD1 23.080002 22.340002 35.720001
+ CD2 24.940001 20.760000 34.799999
+ 1HD2 25.000000 21.040001 35.860001
+ 2HD2 24.380001 19.840000 34.580006
+ 3HD2 25.960001 20.820000 34.420002
+ C 25.180000 20.719999 30.300001
+ O 25.480000 19.540001 30.220001
+ N 24.879999 21.480000 29.260000
+ H 24.560001 22.379999 29.540003
+ CA 24.840002 21.200003 27.860001
+ HA1 24.200001 22.000002 27.480000
+ HA2 24.400000 20.219999 27.680000
+ C 26.240000 21.360001 27.200001
+ O 26.740002 20.440001 26.520002
+ N 26.940001 22.460001 27.520002
+ H 26.480000 23.040001 28.220001
+ CA 28.180000 22.900000 26.740000
+ HA 27.980000 22.940002 25.680000
+ CB 28.559999 24.299999 27.280001
+ HB1 28.920000 24.299999 28.320002
+ HB2 27.780001 25.020000 27.000000
+ CG 29.640001 24.840000 26.440002
+ OD1 29.420000 25.180002 25.260002
+ OD2 30.740000 25.120003 26.960001
+ C 29.380001 21.920000 26.940001
+ O 30.120001 21.620001 26.040003
+ N 29.620001 21.440001 28.139999
+ H 28.799997 21.540003 28.740000
+ CA 30.620001 20.480000 28.500000
+ HA 31.600000 20.780001 28.080000
+ CB 30.780001 20.320000 30.000000
+ HB1 31.280003 19.379999 30.240002
+ HB2 29.880001 20.299999 30.600000
+ CG 31.600000 21.460001 30.600000
+ HG1 30.979998 22.360001 30.639999
+ HG2 32.459999 21.740002 30.000000
+ CD 32.020000 21.260000 32.119999
+ OE1 33.180000 20.820000 32.419998
+ OE2 31.180002 21.420000 32.980003
+ C 30.280001 19.140001 27.879999
+ O 31.200001 18.420002 27.480000
+ N 29.020000 18.780001 27.680000
+ H 28.280001 19.420000 27.940001
+ CA 28.740002 17.540001 26.920002
+ HA 29.520000 16.799999 27.080000
+ CB 27.379999 16.780001 27.440002
+ HB 26.600002 17.540001 27.480000
+ CG2 26.940001 15.760001 26.420000
+ 1HG2 26.540001 16.360003 25.600000
+ 2HG2 27.720001 15.060001 26.139999
+ 3HG2 26.100000 15.220000 26.879999
+ CG1 27.480001 16.120001 28.820002
+ 1HG1 27.900002 16.880001 29.480000
+ 2HG1 28.160002 15.280000 28.639999
+ CD 26.120001 15.480000 29.420002
+ HD1 25.960001 14.520000 28.900002
+ HD2 26.280001 15.340001 30.480000
+ HD3 25.360001 16.240000 29.240000
+ C 28.840000 17.680000 25.480000
+ O 29.440001 16.840000 24.780003
+ N 28.440001 18.860001 24.980001
+ H 27.920002 19.480001 25.580002
+ CA 28.640001 19.200001 23.600002
+ HA 28.139999 18.420002 23.040001
+ CB 28.060001 20.600002 23.340000
+ HB1 28.280001 20.920000 22.320002
+ HB2 28.459999 21.280003 24.100000
+ CG 26.520000 20.800001 23.460001
+ OD1 25.760000 19.820000 23.480000
+ ND2 26.000002 22.020000 23.600002
+ 1HD2 24.980001 22.080000 23.559999
+ 2HD2 26.500000 22.879999 23.440001
+ C 30.139999 19.260000 23.180000
+ O 30.520000 18.980000 22.040001
+ N 31.040003 19.660000 24.100000
+ H 30.740000 20.100000 24.959999
+ CA 32.500000 19.440001 23.940001
+ HA 32.919998 20.140001 23.219999
+ CB 33.259998 19.900000 25.200001
+ HB1 34.320000 19.940002 24.940001
+ HB2 33.000000 20.920000 25.440001
+ HB3 33.080002 19.260000 26.059999
+ C 32.980000 18.080002 23.540003
+ O 34.080002 17.860001 22.980000
+ N 32.320000 17.040001 24.040001
+ H 31.579998 17.320000 24.660002
+ CA 32.660000 15.560000 23.840000
+ HA 33.720005 15.380001 23.860003
+ CB 32.020000 14.740000 24.940001
+ HB1 32.500000 13.780001 24.840000
+ HB2 30.979998 14.680001 24.640001
+ CG 32.220001 15.020001 26.380001
+ CD1 33.439999 15.500001 26.860001
+ HD1 34.180000 15.780001 26.120003
+ CE1 33.639999 15.580000 28.280003
+ HE1 34.599998 15.840000 28.719999
+ CZ 32.580002 15.460001 29.200001
+ OH 32.680000 15.640001 30.520000
+ HH 33.599998 15.600000 30.799999
+ CE2 31.299999 15.060001 28.620001
+ HE2 30.440002 14.980000 29.240000
+ CD2 31.120001 14.840000 27.260000
+ HD2 30.160000 14.540000 26.900002
+ C 32.160000 15.100001 22.520000
+ O 32.940002 14.420001 21.800001
+ N 31.040003 15.660000 22.060001
+ H 30.580002 16.360003 22.620001
+ CA 30.440002 15.500001 20.740002
+ HA 30.420000 14.420001 20.520000
+ CB 28.959999 15.880000 20.879999
+ HB1 28.700001 16.139999 19.860001
+ HB2 28.880001 16.740000 21.540003
+ CG 28.060001 14.820001 21.360001
+ CD1 27.879999 13.660000 20.600002
+ HD1 28.320000 13.580000 19.620003
+ CE1 26.980000 12.640000 21.000002
+ HE1 26.799999 11.720000 20.460001
+ CZ 26.280001 12.720000 22.280001
+ OH 25.360001 11.820000 22.600002
+ HH 24.840002 12.000000 23.400002
+ CE2 26.540001 13.840000 23.120001
+ HE2 26.180002 13.900000 24.139999
+ CD2 27.340002 14.860001 22.620001
+ HD2 27.780001 15.520000 23.360001
+ C 31.320002 16.240000 19.719999
+ O 31.579998 15.580000 18.719999
+ N 31.820002 17.440001 19.980000
+ H 31.660002 17.820002 20.900000
+ CA 32.840000 18.059999 19.200001
+ HA 32.400002 18.280003 18.220001
+ CB 33.200001 19.379999 19.820000
+ HB1 33.840000 19.160000 20.660000
+ HB2 33.720005 20.000002 19.080002
+ HB3 32.259998 19.840000 20.080002
+ C 34.119999 17.180000 18.959999
+ O 34.900002 17.580000 18.160000
+ N 34.500000 16.120001 19.760000
+ H 33.980000 15.900000 20.600002
+ CA 35.639999 15.320000 19.360001
+ HA 36.299999 15.900000 18.700001
+ CB 36.400002 14.780001 20.639999
+ HB1 35.900005 13.940000 21.100000
+ HB2 36.600002 15.640001 21.260000
+ CG 37.680000 13.960000 20.260000
+ HG1 38.380001 14.540000 19.660000
+ HG2 37.419998 13.020001 19.780001
+ CD 38.380001 13.520001 21.520000
+ HD1 37.880001 12.780000 22.139999
+ HD2 38.599998 14.420001 22.120001
+ NE 39.660000 12.920001 21.160000
+ HE 40.259998 13.540000 20.639999
+ CZ 40.200001 11.740000 21.620001
+ NH1 39.599998 11.020000 22.500000
+ 1HH1 38.799999 11.360001 23.020000
+ 2HH1 39.959999 10.100000 22.700001
+ NH2 41.180000 11.180000 21.060001
+ 1HH2 41.480000 11.620000 20.219999
+ 2HH2 41.279999 10.160000 21.100000
+ C 35.180000 14.060001 18.580000
+ O 35.980000 13.480000 17.860001
+ N 33.900002 13.800000 18.719999
+ H 33.340000 14.300000 19.400000
+ CA 33.200001 12.600000 18.100000
+ HA 33.860004 11.760001 17.980000
+ CB 32.060001 12.060001 18.920000
+ HB1 31.579998 11.220000 18.400000
+ HB2 31.400000 12.920001 19.059999
+ CG 32.340000 11.460001 20.299999
+ HG1 33.060001 12.080000 20.820000
+ HG2 32.660000 10.420000 20.200001
+ CD 31.100000 11.440000 21.140001
+ HD1 30.340002 10.780000 20.719999
+ HD2 30.740000 12.460001 21.160000
+ NE 31.280003 11.040000 22.559999
+ HE 32.240002 11.100001 22.879999
+ CZ 30.260000 10.760000 23.420000
+ NH1 29.000002 10.980000 23.040001
+ 1HH1 28.860003 11.320000 22.100000
+ 2HH1 28.219999 11.060000 23.680000
+ NH2 30.520000 10.520000 24.640001
+ 1HH2 31.460001 10.460000 24.959999
+ 2HH2 29.719999 10.240000 25.200001
+ C 32.660000 12.860001 16.700003
+ O 32.139999 11.960001 16.020000
+ N 32.680000 14.100001 16.240000
+ H1 33.119999 14.840000 16.740000
+ H2 32.299999 14.340000 15.320000
diff --git a/regtest/multicolvar/rt-pamm/Makefile b/regtest/multicolvar/rt-pamm-periodic/Makefile
similarity index 100%
rename from regtest/multicolvar/rt-pamm/Makefile
rename to regtest/multicolvar/rt-pamm-periodic/Makefile
diff --git a/regtest/multicolvar/rt-pamm-periodic/colvar.reference b/regtest/multicolvar/rt-pamm-periodic/colvar.reference
new file mode 100755
index 000000000..259a4fe1b
--- /dev/null
+++ b/regtest/multicolvar/rt-pamm-periodic/colvar.reference
@@ -0,0 +1,7 @@
+#! FIELDS time p.mean
+ 0.000000 0.9911
+ 1.000000 0.9980
+ 2.000000 0.9981
+ 3.000000 0.9959
+ 4.000000 0.9981
+ 5.000000 0.9954
diff --git a/regtest/multicolvar/rt-pamm-periodic/config b/regtest/multicolvar/rt-pamm-periodic/config
new file mode 100644
index 000000000..ed7e3716f
--- /dev/null
+++ b/regtest/multicolvar/rt-pamm-periodic/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz M1d_open.xyz --box 55.598,55.569,55.569 --length-units A"
diff --git a/regtest/multicolvar/rt-pamm-periodic/deriv.reference b/regtest/multicolvar/rt-pamm-periodic/deriv.reference
new file mode 100755
index 000000000..5c8112ef4
--- /dev/null
+++ b/regtest/multicolvar/rt-pamm-periodic/deriv.reference
@@ -0,0 +1,3079 @@
+#! FIELDS time parameter p.mean
+ 0.000000 0 -0.0001
+ 0.000000 1 0.0002
+ 0.000000 2 -0.0005
+ 0.000000 3 0.0005
+ 0.000000 4 -0.0008
+ 0.000000 5 0.0016
+ 0.000000 6 -0.0001
+ 0.000000 7 0.0002
+ 0.000000 8 -0.0004
+ 0.000000 9 -0.0002
+ 0.000000 10 0.0004
+ 0.000000 11 -0.0008
+ 0.000000 12 0.0013
+ 0.000000 13 0.0009
+ 0.000000 14 0.0004
+ 0.000000 15 -0.0054
+ 0.000000 16 -0.0037
+ 0.000000 17 -0.0018
+ 0.000000 18 0.0015
+ 0.000000 19 0.0010
+ 0.000000 20 0.0006
+ 0.000000 21 0.0025
+ 0.000000 22 0.0017
+ 0.000000 23 0.0009
+ 0.000000 24 -0.0000
+ 0.000000 25 -0.0000
+ 0.000000 26 0.0000
+ 0.000000 27 0.0001
+ 0.000000 28 0.0000
+ 0.000000 29 -0.0001
+ 0.000000 30 -0.0000
+ 0.000000 31 -0.0000
+ 0.000000 32 0.0000
+ 0.000000 33 -0.0000
+ 0.000000 34 -0.0000
+ 0.000000 35 0.0001
+ 0.000000 36 -0.0018
+ 0.000000 37 -0.0003
+ 0.000000 38 -0.0005
+ 0.000000 39 0.0069
+ 0.000000 40 0.0009
+ 0.000000 41 0.0031
+ 0.000000 42 -0.0018
+ 0.000000 43 -0.0002
+ 0.000000 44 -0.0010
+ 0.000000 45 -0.0033
+ 0.000000 46 -0.0004
+ 0.000000 47 -0.0016
+ 0.000000 48 0.0051
+ 0.000000 49 0.0077
+ 0.000000 50 -0.0119
+ 0.000000 51 -0.0213
+ 0.000000 52 -0.0297
+ 0.000000 53 0.0450
+ 0.000000 54 0.0057
+ 0.000000 55 0.0077
+ 0.000000 56 -0.0115
+ 0.000000 57 0.0105
+ 0.000000 58 0.0144
+ 0.000000 59 -0.0216
+ 0.000000 60 0.0017
+ 0.000000 61 0.0008
+ 0.000000 62 0.0022
+ 0.000000 63 -0.0059
+ 0.000000 64 -0.0023
+ 0.000000 65 -0.0087
+ 0.000000 66 0.0014
+ 0.000000 67 0.0005
+ 0.000000 68 0.0021
+ 0.000000 69 0.0029
+ 0.000000 70 0.0010
+ 0.000000 71 0.0044
+ 0.000000 72 -0.0000
+ 0.000000 73 -0.0000
+ 0.000000 74 0.0000
+ 0.000000 75 0.0001
+ 0.000000 76 0.0000
+ 0.000000 77 -0.0000
+ 0.000000 78 -0.0000
+ 0.000000 79 -0.0000
+ 0.000000 80 0.0000
+ 0.000000 81 -0.0000
+ 0.000000 82 -0.0000
+ 0.000000 83 0.0000
+ 0.000000 84 -0.0516
+ 0.000000 85 -0.0148
+ 0.000000 86 -0.0741
+ 0.000000 87 0.1925
+ 0.000000 88 0.0476
+ 0.000000 89 0.3025
+ 0.000000 90 -0.0500
+ 0.000000 91 -0.0113
+ 0.000000 92 -0.0820
+ 0.000000 93 -0.0909
+ 0.000000 94 -0.0214
+ 0.000000 95 -0.1465
+ 0.000000 96 0.0000
+ 0.000000 97 0.0000
+ 0.000000 98 -0.0000
+ 0.000000 99 -0.0000
+ 0.000000 100 -0.0001
+ 0.000000 101 -0.0000
+ 0.000000 102 0.0000
+ 0.000000 103 0.0000
+ 0.000000 104 0.0000
+ 0.000000 105 0.0000
+ 0.000000 106 0.0000
+ 0.000000 107 0.0000
+ 0.000000 108 0.0004
+ 0.000000 109 0.0001
+ 0.000000 110 0.0015
+ 0.000000 111 -0.0008
+ 0.000000 112 0.0005
+ 0.000000 113 -0.0059
+ 0.000000 114 0.0001
+ 0.000000 115 -0.0002
+ 0.000000 116 0.0016
+ 0.000000 117 0.0003
+ 0.000000 118 -0.0003
+ 0.000000 119 0.0029
+ 0.000000 120 -0.0009
+ 0.000000 121 -0.0008
+ 0.000000 122 -0.0000
+ 0.000000 123 0.0036
+ 0.000000 124 0.0031
+ 0.000000 125 -0.0001
+ 0.000000 126 -0.0010
+ 0.000000 127 -0.0009
+ 0.000000 128 0.0001
+ 0.000000 129 -0.0017
+ 0.000000 130 -0.0015
+ 0.000000 131 0.0001
+ 0.000000 132 -0.0001
+ 0.000000 133 0.0002
+ 0.000000 134 -0.0005
+ 0.000000 135 0.0005
+ 0.000000 136 -0.0005
+ 0.000000 137 0.0020
+ 0.000000 138 -0.0001
+ 0.000000 139 0.0001
+ 0.000000 140 -0.0006
+ 0.000000 141 -0.0002
+ 0.000000 142 0.0002
+ 0.000000 143 -0.0009
+ 0.000000 144 0.0004
+ 0.000000 145 0.0006
+ 0.000000 146 0.0003
+ 0.000000 147 -0.0017
+ 0.000000 148 -0.0021
+ 0.000000 149 -0.0015
+ 0.000000 150 0.0005
+ 0.000000 151 0.0005
+ 0.000000 152 0.0005
+ 0.000000 153 0.0008
+ 0.000000 154 0.0010
+ 0.000000 155 0.0008
+ 0.000000 156 -0.0000
+ 0.000000 157 -0.0000
+ 0.000000 158 0.0001
+ 0.000000 159 0.0000
+ 0.000000 160 0.0001
+ 0.000000 161 -0.0003
+ 0.000000 162 -0.0000
+ 0.000000 163 -0.0000
+ 0.000000 164 0.0001
+ 0.000000 165 -0.0000
+ 0.000000 166 -0.0000
+ 0.000000 167 0.0001
+ 0.000000 168 -0.3418
+ 0.000000 169 -0.1796
+ 0.000000 170 -0.1172
+ 0.000000 171 1.3894
+ 0.000000 172 0.6331
+ 0.000000 173 0.7820
+ 0.000000 174 -0.4065
+ 0.000000 175 -0.1720
+ 0.000000 176 -0.2707
+ 0.000000 177 -0.6411
+ 0.000000 178 -0.2816
+ 0.000000 179 -0.3942
+ 0.000000 180 0.0002
+ 0.000000 181 0.0002
+ 0.000000 182 -0.0002
+ 0.000000 183 -0.0006
+ 0.000000 184 -0.0010
+ 0.000000 185 0.0010
+ 0.000000 186 0.0002
+ 0.000000 187 0.0003
+ 0.000000 188 -0.0003
+ 0.000000 189 0.0002
+ 0.000000 190 0.0005
+ 0.000000 191 -0.0005
+ 0.000000 192 0.0024
+ 0.000000 193 0.0006
+ 0.000000 194 0.0028
+ 0.000000 195 -0.0088
+ 0.000000 196 -0.0020
+ 0.000000 197 -0.0108
+ 0.000000 198 0.0022
+ 0.000000 199 0.0005
+ 0.000000 200 0.0027
+ 0.000000 201 0.0043
+ 0.000000 202 0.0009
+ 0.000000 203 0.0053
+ 0.000000 204 -0.0008
+ 0.000000 205 -0.0007
+ 0.000000 206 0.0005
+ 0.000000 207 0.0032
+ 0.000000 208 0.0028
+ 0.000000 209 -0.0022
+ 0.000000 210 -0.0010
+ 0.000000 211 -0.0009
+ 0.000000 212 0.0007
+ 0.000000 213 -0.0014
+ 0.000000 214 -0.0013
+ 0.000000 215 0.0010
+ 0.000000 216 -0.0082
+ 0.000000 217 -0.0007
+ 0.000000 218 -0.0188
+ 0.000000 219 0.0333
+ 0.000000 220 0.0030
+ 0.000000 221 0.0755
+ 0.000000 222 -0.0096
+ 0.000000 223 -0.0009
+ 0.000000 224 -0.0216
+ 0.000000 225 -0.0155
+ 0.000000 226 -0.0014
+ 0.000000 227 -0.0351
+ 0.000000 228 0.0003
+ 0.000000 229 0.0004
+ 0.000000 230 0.0001
+ 0.000000 231 -0.0012
+ 0.000000 232 -0.0015
+ 0.000000 233 -0.0004
+ 0.000000 234 0.0003
+ 0.000000 235 0.0003
+ 0.000000 236 0.0001
+ 0.000000 237 0.0006
+ 0.000000 238 0.0007
+ 0.000000 239 0.0002
+ 0.000000 240 -0.0000
+ 0.000000 241 -0.0000
+ 0.000000 242 0.0000
+ 0.000000 243 0.0000
+ 0.000000 244 -0.0000
+ 0.000000 245 -0.0000
+ 0.000000 246 -0.0000
+ 0.000000 247 0.0000
+ 0.000000 248 0.0000
+ 0.000000 249 -0.0000
+ 0.000000 250 0.0000
+ 0.000000 251 0.0000
+ 0.000000 252 -0.0005
+ 0.000000 253 0.0008
+ 0.000000 254 -0.0016
+ 0.000000 255 0.0003
+ 0.000000 256 -0.0005
+ 0.000000 257 0.0010
+ 0.000000 258 -0.0001
+ 0.000000 259 -0.0006
+ 0.000000 260 0.0004
+ 0.000000 261 0.0003
+ 0.000000 262 0.0003
+ 0.000000 263 0.0002
+ 0.000000 264 0.0049
+ 0.000000 265 0.0033
+ 0.000000 266 0.0018
+ 0.000000 267 -0.0031
+ 0.000000 268 -0.0021
+ 0.000000 269 -0.0010
+ 0.000000 270 -0.0012
+ 0.000000 271 -0.0010
+ 0.000000 272 -0.0021
+ 0.000000 273 -0.0006
+ 0.000000 274 -0.0002
+ 0.000000 275 0.0014
+ 0.000000 276 -0.0000
+ 0.000000 277 -0.0000
+ 0.000000 278 0.0000
+ 0.000000 279 0.0000
+ 0.000000 280 0.0000
+ 0.000000 281 -0.0000
+ 0.000000 282 0.0000
+ 0.000000 283 0.0000
+ 0.000000 284 -0.0000
+ 0.000000 285 -0.0000
+ 0.000000 286 0.0000
+ 0.000000 287 -0.0000
+ 0.000000 288 -0.0061
+ 0.000000 289 -0.0007
+ 0.000000 290 -0.0030
+ 0.000000 291 0.0038
+ 0.000000 292 0.0005
+ 0.000000 293 0.0019
+ 0.000000 294 0.0020
+ 0.000000 295 -0.0012
+ 0.000000 296 0.0020
+ 0.000000 297 0.0003
+ 0.000000 298 0.0014
+ 0.000000 299 -0.0008
+ 0.000000 300 0.0181
+ 0.000000 301 0.0247
+ 0.000000 302 -0.0371
+ 0.000000 303 -0.0101
+ 0.000000 304 -0.0138
+ 0.000000 305 0.0267
+ 0.000000 306 -0.0120
+ 0.000000 307 -0.0164
+ 0.000000 308 -0.0005
+ 0.000000 309 0.0040
+ 0.000000 310 0.0055
+ 0.000000 311 0.0109
+ 0.000000 312 0.0053
+ 0.000000 313 0.0018
+ 0.000000 314 0.0081
+ 0.000000 315 -0.0036
+ 0.000000 316 -0.0012
+ 0.000000 317 -0.0051
+ 0.000000 318 0.0006
+ 0.000000 319 0.0003
+ 0.000000 320 -0.0043
+ 0.000000 321 -0.0023
+ 0.000000 322 -0.0008
+ 0.000000 323 0.0013
+ 0.000000 324 -0.0000
+ 0.000000 325 -0.0000
+ 0.000000 326 0.0000
+ 0.000000 327 0.0000
+ 0.000000 328 0.0000
+ 0.000000 329 -0.0000
+ 0.000000 330 0.0000
+ 0.000000 331 0.0000
+ 0.000000 332 -0.0000
+ 0.000000 333 -0.0000
+ 0.000000 334 0.0000
+ 0.000000 335 -0.0000
+ 0.000000 336 -0.1435
+ 0.000000 337 -0.0338
+ 0.000000 338 -0.2311
+ 0.000000 339 0.0929
+ 0.000000 340 0.0327
+ 0.000000 341 0.1436
+ 0.000000 342 0.0249
+ 0.000000 343 -0.0626
+ 0.000000 344 0.0790
+ 0.000000 345 0.0256
+ 0.000000 346 0.0638
+ 0.000000 347 0.0085
+ 0.000000 348 0.0000
+ 0.000000 349 0.0000
+ 0.000000 350 0.0000
+ 0.000000 351 -0.0000
+ 0.000000 352 -0.0000
+ 0.000000 353 -0.0000
+ 0.000000 354 -0.0000
+ 0.000000 355 -0.0000
+ 0.000000 356 -0.0000
+ 0.000000 357 0.0000
+ 0.000000 358 0.0000
+ 0.000000 359 0.0000
+ 0.000000 360 0.0006
+ 0.000000 361 -0.0006
+ 0.000000 362 0.0054
+ 0.000000 363 -0.0003
+ 0.000000 364 0.0004
+ 0.000000 365 -0.0033
+ 0.000000 366 0.0010
+ 0.000000 367 0.0005
+ 0.000000 368 -0.0021
+ 0.000000 369 -0.0013
+ 0.000000 370 -0.0003
+ 0.000000 371 0.0001
+ 0.000000 372 -0.0033
+ 0.000000 373 -0.0028
+ 0.000000 374 0.0002
+ 0.000000 375 0.0020
+ 0.000000 376 0.0020
+ 0.000000 377 -0.0003
+ 0.000000 378 0.0017
+ 0.000000 379 0.0000
+ 0.000000 380 0.0008
+ 0.000000 381 -0.0004
+ 0.000000 382 0.0008
+ 0.000000 383 -0.0007
+ 0.000000 384 -0.0005
+ 0.000000 385 0.0005
+ 0.000000 386 -0.0020
+ 0.000000 387 0.0004
+ 0.000000 388 -0.0002
+ 0.000000 389 0.0013
+ 0.000000 390 -0.0001
+ 0.000000 391 -0.0007
+ 0.000000 392 0.0005
+ 0.000000 393 0.0002
+ 0.000000 394 0.0004
+ 0.000000 395 0.0002
+ 0.000000 396 0.0001
+ 0.000000 397 0.0001
+ 0.000000 398 0.0001
+ 0.000000 399 -0.0000
+ 0.000000 400 -0.0000
+ 0.000000 401 -0.0000
+ 0.000000 402 -0.0000
+ 0.000000 403 -0.0000
+ 0.000000 404 -0.0000
+ 0.000000 405 -0.0000
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diff --git a/regtest/multicolvar/rt-pamm-periodic/plumed.dat b/regtest/multicolvar/rt-pamm-periodic/plumed.dat
new file mode 100755
index 000000000..bf03323bd
--- /dev/null
+++ b/regtest/multicolvar/rt-pamm-periodic/plumed.dat
@@ -0,0 +1,61 @@
+MOLINFO MOLTYPE=protein STRUCTURE=M1d.pdb
+
+TORSIONS ...
+ ATOMS1=@psi-2
+ ATOMS2=@psi-3
+ ATOMS3=@psi-4
+ ATOMS4=@psi-5
+ ATOMS5=@psi-6
+ ATOMS6=@psi-7
+ ATOMS7=@psi-8
+ ATOMS8=@psi-9
+ ATOMS9=@psi-10
+ ATOMS10=@psi-11
+ ATOMS11=@psi-12
+ ATOMS12=@psi-13
+ ATOMS13=@psi-14
+ ATOMS14=@psi-15
+ ATOMS15=@psi-16
+ ATOMS16=@psi-17
+ ATOMS17=@psi-18
+ ATOMS18=@psi-19
+ ATOMS19=@psi-20
+ ATOMS20=@psi-21
+ ATOMS21=@psi-22
+ LABEL=psi
+... TORSIONS
+
+TORSIONS ...
+ ATOMS1=@phi-2
+ ATOMS2=@phi-3
+ ATOMS3=@phi-4
+ ATOMS4=@phi-5
+ ATOMS5=@phi-6
+ ATOMS6=@phi-7
+ ATOMS7=@phi-8
+ ATOMS8=@phi-9
+ ATOMS9=@phi-10
+ ATOMS10=@phi-11
+ ATOMS11=@phi-12
+ ATOMS12=@phi-13
+ ATOMS13=@phi-14
+ ATOMS14=@phi-15
+ ATOMS15=@phi-16
+ ATOMS16=@phi-17
+ ATOMS17=@phi-18
+ ATOMS18=@phi-19
+ ATOMS19=@phi-20
+ ATOMS20=@phi-21
+ ATOMS21=@phi-22
+ LABEL=phi
+... TORSIONS
+
+DUMPMULTICOLVAR DATA=psi FILE=psi.xyz
+DUMPMULTICOLVAR DATA=phi FILE=phi.xyz
+
+PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN LABEL=p
+# PAMM DATA=phi,psi CLUSTERS=2D-testc-0.75.pammp MEAN NUMERICAL_DERIVATIVES LABEL=pn
+
+PRINT ARG=p.* FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=p.* FILE=deriv FMT=%8.4f
+
diff --git a/regtest/multicolvar/rt-pamm/clusters.dat b/regtest/multicolvar/rt-pamm/clusters.dat
deleted file mode 100755
index 56734f189..000000000
--- a/regtest/multicolvar/rt-pamm/clusters.dat
+++ /dev/null
@@ -1,3 +0,0 @@
-#! FIELDS weight center-d1 center-d2 width-d1-d1 width-d1-d2 width-d2-d1 width-d2-d2
- 0.4 1.2 1.2 10.0 0.0 0.0 10.0
- 0.6 1.5 1.5 10.0 0.0 0.0 10.0
diff --git a/regtest/multicolvar/rt-pamm/colvar.reference b/regtest/multicolvar/rt-pamm/colvar.reference
deleted file mode 100644
index 472043be7..000000000
--- a/regtest/multicolvar/rt-pamm/colvar.reference
+++ /dev/null
@@ -1,6 +0,0 @@
-#! FIELDS time p.mean
- 0.000000 0.5794
- 0.050000 0.5255
- 0.100000 0.4830
- 0.150000 0.4394
- 0.200000 0.4340
diff --git a/regtest/multicolvar/rt-pamm/config b/regtest/multicolvar/rt-pamm/config
deleted file mode 100644
index 2bffe3e72..000000000
--- a/regtest/multicolvar/rt-pamm/config
+++ /dev/null
@@ -1,4 +0,0 @@
-type=driver
-# this is to test a different name
-arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb"
-extra_files="../../trajectories/trajectory.xyz"
diff --git a/regtest/multicolvar/rt-pamm/deriv.reference b/regtest/multicolvar/rt-pamm/deriv.reference
deleted file mode 100644
index 6c705bace..000000000
--- a/regtest/multicolvar/rt-pamm/deriv.reference
+++ /dev/null
@@ -1,226 +0,0 @@
-#! FIELDS time parameter p.mean pn.mean
- 0.000000 0 0.1847 0.1847
- 0.000000 1 -0.0024 -0.0024
- 0.000000 2 0.1629 0.1629
- 0.000000 3 -0.1847 -0.1847
- 0.000000 4 0.0024 0.0024
- 0.000000 5 -0.1629 -0.1629
- 0.000000 6 0.1831 0.1831
- 0.000000 7 -0.0100 -0.0100
- 0.000000 8 0.1546 0.1546
- 0.000000 9 -0.1831 -0.1831
- 0.000000 10 0.0100 0.0100
- 0.000000 11 -0.1546 -0.1546
- 0.000000 12 0.1721 0.1721
- 0.000000 13 -0.0007 -0.0007
- 0.000000 14 0.1732 0.1732
- 0.000000 15 -0.1721 -0.1721
- 0.000000 16 0.0007 0.0007
- 0.000000 17 -0.1732 -0.1732
- 0.000000 18 -0.1745 -0.1745
- 0.000000 19 -0.0056 -0.0056
- 0.000000 20 0.1737 0.1737
- 0.000000 21 0.1745 0.1745
- 0.000000 22 0.0056 0.0056
- 0.000000 23 -0.1737 -0.1737
- 0.000000 24 0.1698 0.1698
- 0.000000 25 -0.0005 -0.0005
- 0.000000 26 0.1694 0.1694
- 0.000000 27 -0.1698 -0.1698
- 0.000000 28 0.0005 0.0005
- 0.000000 29 -0.1694 -0.1694
- 0.000000 30 -0.1772 -0.1772
- 0.000000 31 0.0023 0.0023
- 0.000000 32 0.1679 0.1679
- 0.000000 33 0.1772 0.1772
- 0.000000 34 -0.0023 -0.0023
- 0.000000 35 -0.1679 -0.1679
- 0.000000 36 0.9491 0.0000
- 0.000000 37 -0.0097 0.0000
- 0.000000 38 0.2914 0.0000
- 0.000000 39 -0.0097 0.0000
- 0.000000 40 0.0007 0.0000
- 0.000000 41 -0.0136 0.0000
- 0.000000 42 0.2914 0.0000
- 0.000000 43 -0.0136 0.0000
- 0.000000 44 0.8454 0.0000
- 0.050000 0 0.1943 0.1943
- 0.050000 1 -0.0015 -0.0015
- 0.050000 2 0.1568 0.1568
- 0.050000 3 -0.1943 -0.1943
- 0.050000 4 0.0015 0.0015
- 0.050000 5 -0.1568 -0.1568
- 0.050000 6 0.1973 0.1973
- 0.050000 7 -0.0166 -0.0166
- 0.050000 8 0.1458 0.1458
- 0.050000 9 -0.1973 -0.1973
- 0.050000 10 0.0166 0.0166
- 0.050000 11 -0.1458 -0.1458
- 0.050000 12 0.1729 0.1729
- 0.050000 13 -0.0016 -0.0016
- 0.050000 14 0.1795 0.1795
- 0.050000 15 -0.1729 -0.1729
- 0.050000 16 0.0016 0.0016
- 0.050000 17 -0.1795 -0.1795
- 0.050000 18 -0.1795 -0.1795
- 0.050000 19 -0.0116 -0.0116
- 0.050000 20 0.1732 0.1732
- 0.050000 21 0.1795 0.1795
- 0.050000 22 0.0116 0.0116
- 0.050000 23 -0.1732 -0.1732
- 0.050000 24 0.1758 0.1758
- 0.050000 25 -0.0051 -0.0051
- 0.050000 26 0.1717 0.1717
- 0.050000 27 -0.1758 -0.1758
- 0.050000 28 0.0051 0.0051
- 0.050000 29 -0.1717 -0.1717
- 0.050000 30 -0.1823 -0.1823
- 0.050000 31 0.0038 0.0038
- 0.050000 32 0.1698 0.1698
- 0.050000 33 0.1823 0.1823
- 0.050000 34 -0.0038 -0.0038
- 0.050000 35 -0.1698 -0.1698
- 0.050000 36 1.0351 0.0000
- 0.050000 37 -0.0169 0.0000
- 0.050000 38 0.2981 0.0000
- 0.050000 39 -0.0169 0.0000
- 0.050000 40 0.0023 0.0000
- 0.050000 41 -0.0262 0.0000
- 0.050000 42 0.2981 0.0000
- 0.050000 43 -0.0262 0.0000
- 0.050000 44 0.8476 0.0000
- 0.100000 0 0.1893 0.1893
- 0.100000 1 -0.0015 -0.0015
- 0.100000 2 0.1459 0.1459
- 0.100000 3 -0.1893 -0.1893
- 0.100000 4 0.0015 0.0015
- 0.100000 5 -0.1459 -0.1459
- 0.100000 6 0.2035 0.2035
- 0.100000 7 -0.0183 -0.0183
- 0.100000 8 0.1405 0.1405
- 0.100000 9 -0.2035 -0.2035
- 0.100000 10 0.0183 0.0183
- 0.100000 11 -0.1405 -0.1405
- 0.100000 12 0.1705 0.1705
- 0.100000 13 -0.0075 -0.0075
- 0.100000 14 0.1826 0.1826
- 0.100000 15 -0.1705 -0.1705
- 0.100000 16 0.0075 0.0075
- 0.100000 17 -0.1826 -0.1826
- 0.100000 18 -0.1778 -0.1778
- 0.100000 19 -0.0121 -0.0121
- 0.100000 20 0.1592 0.1592
- 0.100000 21 0.1778 0.1778
- 0.100000 22 0.0121 0.0121
- 0.100000 23 -0.1592 -0.1592
- 0.100000 24 0.1807 0.1807
- 0.100000 25 -0.0035 -0.0035
- 0.100000 26 0.1698 0.1698
- 0.100000 27 -0.1807 -0.1807
- 0.100000 28 0.0035 0.0035
- 0.100000 29 -0.1698 -0.1698
- 0.100000 30 -0.1791 -0.1791
- 0.100000 31 0.0058 0.0058
- 0.100000 32 0.1742 0.1742
- 0.100000 33 0.1791 0.1791
- 0.100000 34 -0.0058 -0.0058
- 0.100000 35 -0.1742 -0.1742
- 0.100000 36 1.0702 0.0000
- 0.100000 37 -0.0240 0.0000
- 0.100000 38 0.3042 0.0000
- 0.100000 39 -0.0240 0.0000
- 0.100000 40 0.0031 0.0000
- 0.100000 41 -0.0299 0.0000
- 0.100000 42 0.3042 0.0000
- 0.100000 43 -0.0299 0.0000
- 0.100000 44 0.8328 0.0000
- 0.150000 0 0.1673 0.1673
- 0.150000 1 0.0007 0.0007
- 0.150000 2 0.1254 0.1254
- 0.150000 3 -0.1673 -0.1673
- 0.150000 4 -0.0007 -0.0007
- 0.150000 5 -0.1254 -0.1254
- 0.150000 6 0.2028 0.2028
- 0.150000 7 -0.0222 -0.0222
- 0.150000 8 0.1415 0.1415
- 0.150000 9 -0.2028 -0.2028
- 0.150000 10 0.0222 0.0222
- 0.150000 11 -0.1415 -0.1415
- 0.150000 12 0.1698 0.1698
- 0.150000 13 -0.0135 -0.0135
- 0.150000 14 0.1824 0.1824
- 0.150000 15 -0.1698 -0.1698
- 0.150000 16 0.0135 0.0135
- 0.150000 17 -0.1824 -0.1824
- 0.150000 18 -0.1585 -0.1585
- 0.150000 19 -0.0068 -0.0068
- 0.150000 20 0.1361 0.1361
- 0.150000 21 0.1585 0.1585
- 0.150000 22 0.0068 0.0068
- 0.150000 23 -0.1361 -0.1361
- 0.150000 24 0.1838 0.1838
- 0.150000 25 -0.0032 -0.0032
- 0.150000 26 0.1669 0.1669
- 0.150000 27 -0.1838 -0.1838
- 0.150000 28 0.0032 0.0032
- 0.150000 29 -0.1669 -0.1669
- 0.150000 30 -0.1779 -0.1779
- 0.150000 31 0.0108 0.0108
- 0.150000 32 0.1747 0.1747
- 0.150000 33 0.1779 0.1779
- 0.150000 34 -0.0108 -0.0108
- 0.150000 35 -0.1747 -0.1747
- 0.150000 36 1.0570 0.0000
- 0.150000 37 -0.0405 0.0000
- 0.150000 38 0.3045 0.0000
- 0.150000 39 -0.0405 0.0000
- 0.150000 40 0.0045 0.0000
- 0.150000 41 -0.0275 0.0000
- 0.150000 42 0.3045 0.0000
- 0.150000 43 -0.0275 0.0000
- 0.150000 44 0.8045 0.0000
- 0.200000 0 0.1561 0.1561
- 0.200000 1 0.0004 0.0004
- 0.200000 2 0.1109 0.1109
- 0.200000 3 -0.1561 -0.1561
- 0.200000 4 -0.0004 -0.0004
- 0.200000 5 -0.1109 -0.1109
- 0.200000 6 0.1962 0.1962
- 0.200000 7 -0.0274 -0.0274
- 0.200000 8 0.1460 0.1460
- 0.200000 9 -0.1962 -0.1962
- 0.200000 10 0.0274 0.0274
- 0.200000 11 -0.1460 -0.1460
- 0.200000 12 0.1730 0.1730
- 0.200000 13 -0.0085 -0.0085
- 0.200000 14 0.1798 0.1798
- 0.200000 15 -0.1730 -0.1730
- 0.200000 16 0.0085 0.0085
- 0.200000 17 -0.1798 -0.1798
- 0.200000 18 -0.1438 -0.1438
- 0.200000 19 -0.0036 -0.0036
- 0.200000 20 0.1264 0.1264
- 0.200000 21 0.1438 0.1438
- 0.200000 22 0.0036 0.0036
- 0.200000 23 -0.1264 -0.1264
- 0.200000 24 0.1800 0.1800
- 0.200000 25 -0.0002 -0.0002
- 0.200000 26 0.1678 0.1678
- 0.200000 27 -0.1800 -0.1800
- 0.200000 28 0.0002 0.0002
- 0.200000 29 -0.1678 -0.1678
- 0.200000 30 -0.1797 -0.1797
- 0.200000 31 0.0132 0.0132
- 0.200000 32 0.1728 0.1728
- 0.200000 33 0.1797 0.1797
- 0.200000 34 -0.0132 -0.0132
- 0.200000 35 -0.1728 -0.1728
- 0.200000 36 1.0251 0.0000
- 0.200000 37 -0.0442 0.0000
- 0.200000 38 0.2964 0.0000
- 0.200000 39 -0.0442 0.0000
- 0.200000 40 0.0054 0.0000
- 0.200000 41 -0.0205 0.0000
- 0.200000 42 0.2964 0.0000
- 0.200000 43 -0.0205 0.0000
- 0.200000 44 0.7851 0.0000
diff --git a/regtest/multicolvar/rt-pamm/plumed.dat b/regtest/multicolvar/rt-pamm/plumed.dat
deleted file mode 100644
index 4d9ccd023..000000000
--- a/regtest/multicolvar/rt-pamm/plumed.dat
+++ /dev/null
@@ -1,9 +0,0 @@
-DISTANCES ATOMS1=1,2 ATOMS2=3,40 ATOMS3=5,6 LABEL=d1
-DISTANCES ATOMS1=7,8 ATOMS2=9,10 ATOMS3=11,12 LABEL=d2
-
-PAMM DATA=d1,d2 CLUSTERS=clusters.dat MEAN LABEL=p
-PAMM DATA=d1,d2 CLUSTERS=clusters.dat MEAN NUMERICAL_DERIVATIVES LABEL=pn
-
-PRINT ARG=p.* FILE=colvar FMT=%8.4f
-DUMPDERIVATIVES ARG=p.*,pn.* FILE=deriv FMT=%8.4f
-
diff --git a/regtest/multicolvar/rt-pamm/test.pdb b/regtest/multicolvar/rt-pamm/test.pdb
deleted file mode 100644
index b1a7fd4af..000000000
--- a/regtest/multicolvar/rt-pamm/test.pdb
+++ /dev/null
@@ -1,11 +0,0 @@
-ATOM 1 Ar 0.000 0.000 0.000 1.00 +0.50
-ATOM 2 Ar 0.000 0.000 0.000 1.00 +0.50
-ATOM 3 Ar 0.000 0.000 0.000 1.00 +0.50
-ATOM 4 Ar 0.000 0.000 0.000 1.00 +0.50
-ATOM 5 Ar 0.000 0.000 0.000 1.00 +0.50
-ATOM 6 Ar 0.000 0.000 0.000 1.00 -0.50
-ATOM 7 Ar 0.000 0.000 0.000 1.00 -0.50
-ATOM 8 Ar 0.000 0.000 0.000 1.00 -0.50
-ATOM 9 Ar 0.000 0.000 0.000 1.00 -0.50
-ATOM 10 Ar 0.000 0.000 0.000 1.00 -0.50
-END
diff --git a/src/multicolvar/PAMM.cpp b/src/multicolvar/PAMM.cpp
index f7433f399..8e8e3dc74 100644
--- a/src/multicolvar/PAMM.cpp
+++ b/src/multicolvar/PAMM.cpp
@@ -91,23 +91,26 @@ MultiColvarFunction(ao)
}
std::string filename; parse("CLUSTERS",filename);
- IFile ifile;
+ unsigned ncolv = getNumberOfBaseMultiColvars();
+ IFile ifile; Matrix<double> covar( ncolv, ncolv ), icovar( ncolv, ncolv );
if( !ifile.FileExist(filename) ) error("could not find file named " + filename);
ifile.open(filename); ifile.allowIgnoredFields(); double weight, wij;
- unsigned ncolv = getNumberOfBaseMultiColvars();
std::vector<double> center( ncolv );
std::vector<double> sig( 0.5*ncolv*(ncolv-1) + ncolv );
while( ifile.scanField("weight",weight) ) {
for(unsigned i=0;i<center.size();++i){
ifile.scanField("center-"+getBaseMultiColvar(i)->getLabel(),center[i]);
}
- unsigned k=0;
for(unsigned i=0;i<center.size();++i){
for(unsigned j=0;j<center.size();++j){
- ifile.scanField("width-"+getBaseMultiColvar(i)->getLabel()+"-" + getBaseMultiColvar(j)->getLabel(),wij );
- if( i<=j) sig[k++]=wij;
+ ifile.scanField("width-"+getBaseMultiColvar(i)->getLabel()+"-" + getBaseMultiColvar(j)->getLabel(),covar(i,j) );
}
}
+ Invert( covar, icovar );
+ unsigned k=0;
+ for(unsigned i=0;i<ncolv;i++){
+ for(unsigned j=i;j<ncolv;j++){ sig[k]=icovar(i,j); k++; }
+ }
ifile.scanField();
// std::string ktype; ifile.scanField("kerneltype",ktype);
kernels.push_back( KernelFunctions( center, sig, "GAUSSIAN", "VON-MISES", weight ) );
diff --git a/src/tools/KernelFunctions.cpp b/src/tools/KernelFunctions.cpp
index 37537e1ba..282d0873d 100755
--- a/src/tools/KernelFunctions.cpp
+++ b/src/tools/KernelFunctions.cpp
@@ -151,12 +151,38 @@ void KernelFunctions::normalize( const std::vector<Value*>& myvals ){
Invert(mymatrix,myinv); double logd;
logdet( myinv, logd );
det=std::exp(logd);
- } else if(dtype==vonmises){
- unsigned naper=0;
- for(unsigned i=0;i<ncv;++i){
- if( !myvals[i]->isPeriodic() ) naper++;
+ }
+ if( dtype==diagonal || dtype==multi ){
+ double volume;
+ if( ktype==gaussian ){
+ volume=pow( 2*pi, 0.5*ncv ) * pow( det, 0.5 );
+ } else if( ktype==uniform || ktype==triangular ){
+ if( ncv%2==1 ){
+ double dfact=1;
+ for(unsigned i=1;i<ncv;i+=2) dfact*=static_cast<double>(i);
+ volume=( pow( pi, (ncv-1)/2 ) ) * ( pow( 2., (ncv+1)/2 ) ) / dfact;
+ } else {
+ double fact=1.;
+ for(unsigned i=1;i<ncv/2;++i) fact*=static_cast<double>(i);
+ volume=pow( pi,ncv/2 ) / fact;
+ }
+ if(ktype==uniform) volume*=det;
+ else if(ktype==triangular) volume*=det / 3.;
+ } else {
+ plumed_merror("not a valid kernel type");
}
- // Now construct sub matrix
+ height /= volume;
+ return;
+ }
+ plumed_assert( dtype==vonmises && ktype==gaussian );
+ // Now calculate determinant for aperiodic variables
+ unsigned naper=0;
+ for(unsigned i=0;i<ncv;++i){
+ if( !myvals[i]->isPeriodic() ) naper++;
+ }
+ // Now construct sub matrix
+ double volume=1;
+ if( naper>0 ){
unsigned isub=0;
Matrix<double> mymatrix( getMatrix() ), mysub( naper, naper );
for(unsigned i=0;i<ncv;++i){
@@ -171,26 +197,40 @@ void KernelFunctions::normalize( const std::vector<Value*>& myvals ){
Matrix<double> myisub( naper, naper ); double logd;
Invert( mysub, myisub ); logdet( myisub, logd );
det=std::exp(logd);
- }
- double volume;
- if( ktype==gaussian ){
volume=pow( 2*pi, 0.5*ncv ) * pow( det, 0.5 );
- } else if( ktype==uniform || ktype==triangular ){
- if( ncv%2==1 ){
- double dfact=1;
- for(unsigned i=1;i<ncv;i+=2) dfact*=static_cast<double>(i);
- volume=( pow( pi, (ncv-1)/2 ) ) * ( pow( 2., (ncv+1)/2 ) ) / dfact;
- } else {
- double fact=1.;
- for(unsigned i=1;i<ncv/2;++i) fact*=static_cast<double>(i);
- volume=pow( pi,ncv/2 ) / fact;
+ }
+
+ // Calculate volume of periodic variables
+ unsigned nper=0;
+ for(unsigned i=0;i<ncv;++i){
+ if( myvals[i]->isPeriodic() ) nper++;
+ }
+
+ // Now construct sub matrix
+ if( nper>0 ){
+ unsigned isub=0;
+ Matrix<double> mymatrix( getMatrix() ), mysub( nper, nper );
+ for(unsigned i=0;i<ncv;++i){
+ if( !myvals[i]->isPeriodic() ) continue;
+ unsigned jsub=0;
+ for(unsigned j=0;j<ncv;++j){
+ if( !myvals[j]->isPeriodic() ) continue;
+ mysub( isub, jsub ) = mymatrix( i, j ); jsub++;
+ }
+ isub++;
}
- if(ktype==uniform) volume*=det;
- else if(ktype==triangular) volume*=det / 3.;
- } else {
- plumed_merror("not a valid kernel type");
- }
- height /= volume;
+ Matrix<double> eigvec( nper, nper );
+ std::vector<double> eigval( nper );
+ diagMat( mysub, eigval, eigvec );
+ unsigned iper=0; volume=1;
+ for(unsigned i=0;i<ncv;++i){
+ if( myvals[i]->isPeriodic() ){
+ volume *= myvals[i]->getMaxMinusMin()*Tools::bessel0(eigval[iper])*std::exp(-eigval[iper]);
+ iper++;
+ }
+ }
+ }
+ height /= volume;
}
double KernelFunctions::getCutoff( const double& width ) const {
diff --git a/src/tools/MolDataClass.cpp b/src/tools/MolDataClass.cpp
index ddec465eb..1277275a0 100644
--- a/src/tools/MolDataClass.cpp
+++ b/src/tools/MolDataClass.cpp
@@ -67,6 +67,9 @@ bool MolDataClass::allowedResidue( const std::string& type, const std::string& r
else if(residuename=="HSE") return true; // HIS-E charmm
else if(residuename=="HIP") return true; // HIS-P amber
else if(residuename=="HSP") return true; // HIS-P charmm
+// Weird amino acids
+ else if(residuename=="NLE") return true;
+ else if(residuename=="SFO") return true;
else return false;
} else if( type=="dna" ){
if(residuename=="DA") return true;
@@ -202,7 +205,7 @@ void MolDataClass::specialSymbol( const std::string& type, const std::string& sy
numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("N",resnum+1,chainid));
numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("CA",resnum+1,chainid));
} else if( name=="chi1" && !isTerminalGroup("protein",resname) ){
- if ( resname=="GLY" || resname=="ALA" ) plumed_merror("chi-1 is not defined for Alanine and Glycine");
+ if ( resname=="GLY" || resname=="ALA" || resname=="SFO" ) plumed_merror("chi-1 is not defined for Alanine, Glycine and SFO");
numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("N",resnum,chainid));
numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("CA",resnum,chainid));
numbers.push_back(mypdb.getNamedAtomFromResidueAndChain("CB",resnum,chainid));
diff --git a/src/tools/Tools.cpp b/src/tools/Tools.cpp
index 85fdfbd28..8304e97ee 100644
--- a/src/tools/Tools.cpp
+++ b/src/tools/Tools.cpp
@@ -322,4 +322,15 @@ std::string Tools::extension(const std::string&s){
return ext;
}
+double Tools::bessel0( const double& val ){
+ if (fabs(val)<3.75){
+ double y = Tools::fastpow( val/3.75, 2 );
+ return 1 + y*(3.5156229 +y*(3.0899424 + y*(1.2067492+y*(0.2659732+y*(0.0360768+y*0.0045813)))));
+ }
+ double ax=fabs(val), y=3.75/ax, bx=std::exp(ax)/sqrt(ax);
+ ax=0.39894228+y*(0.01328592+y*(0.00225319+y*(-0.00157565+y*(0.00916281+y*(-0.02057706+y*(0.02635537+y*(-0.01647633+y*0.00392377)))))));
+ return ax*bx;
+}
+
+
}
diff --git a/src/tools/Tools.h b/src/tools/Tools.h
index 95188c3f0..0616b5624 100644
--- a/src/tools/Tools.h
+++ b/src/tools/Tools.h
@@ -121,6 +121,8 @@ public:
static std::string extension(const std::string&);
/// Fast int power
static double fastpow(double base,int exp);
+/// Modified 0th-order Bessel function of the first kind
+ static double bessel0(const double& val);
};
template <class T>
--
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