diff --git a/regtest/basic/rt-dimer-0/Makefile b/regtest/basic/rt-dimer-0/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-dimer-0/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-dimer-0/colvar.reference b/regtest/basic/rt-dimer-0/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..906812ababfbf12681d2281fb0dcf06a89d6600d
--- /dev/null
+++ b/regtest/basic/rt-dimer-0/colvar.reference
@@ -0,0 +1,4 @@
+#! FIELDS time dim
+ 0.000000 3357.740395
+ 1.000000 3349.712277
+ 2.000000 3353.579829
diff --git a/regtest/basic/rt-dimer-0/config b/regtest/basic/rt-dimer-0/config
new file mode 100644
index 0000000000000000000000000000000000000000..000d06a7e669a9c92cfa937c18898947e640bffc
--- /dev/null
+++ b/regtest/basic/rt-dimer-0/config
@@ -0,0 +1,3 @@
+type=driver
+arg="--plumed plumed.dat --mf_pdb aladip.pdb"
+extra_files="../../trajectories/dimer/aladip.pdb"
diff --git a/regtest/basic/rt-dimer-0/deriv.reference b/regtest/basic/rt-dimer-0/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..c72b323679a12a082a449ea1f5b8bd55eee8d5f5
--- /dev/null
+++ b/regtest/basic/rt-dimer-0/deriv.reference
@@ -0,0 +1,154 @@
+#! FIELDS time parameter dim
+ 0.000000 0 -550.7282181126
+ 0.000000 1 -1112.7237128311
+ 0.000000 2 117.8452179560
+ 0.000000 3 -933.9598265622
+ 0.000000 4 -795.3734231186
+ 0.000000 5 224.7263314866
+ 0.000000 6 -1220.1012073335
+ 0.000000 7 -219.5959714758
+ 0.000000 8 -136.1270427740
+ 0.000000 9 -1134.3084658863
+ 0.000000 10 -511.7601412772
+ 0.000000 11 82.7566038260
+ 0.000000 12 -731.5141477463
+ 0.000000 13 -578.5974025971
+ 0.000000 14 827.9468292132
+ 0.000000 15 -850.7535297329
+ 0.000000 16 -775.9825371461
+ 0.000000 17 479.0238824331
+ 0.000000 18 -1035.3670210906
+ 0.000000 19 429.0216447282
+ 0.000000 20 547.0980112218
+ 0.000000 21 550.7282181126
+ 0.000000 22 1112.7237128311
+ 0.000000 23 -117.8452179560
+ 0.000000 24 933.9598265622
+ 0.000000 25 795.3734231186
+ 0.000000 26 -224.7263314866
+ 0.000000 27 1220.1012073335
+ 0.000000 28 219.5959714758
+ 0.000000 29 136.1270427740
+ 0.000000 30 1134.3084658863
+ 0.000000 31 511.7601412772
+ 0.000000 32 -82.7566038260
+ 0.000000 33 731.5141477463
+ 0.000000 34 578.5974025971
+ 0.000000 35 -827.9468292132
+ 0.000000 36 850.7535297329
+ 0.000000 37 775.9825371461
+ 0.000000 38 -479.0238824331
+ 0.000000 39 1035.3670210906
+ 0.000000 40 -429.0216447282
+ 0.000000 41 -547.0980112218
+ 0.000000 42 -2047.6601956509
+ 0.000000 43 -951.3759437313
+ 0.000000 44 511.6677685462
+ 0.000000 45 -951.3759437313
+ 0.000000 46 -950.9575138012
+ 0.000000 47 304.4296725762
+ 0.000000 48 511.6677685463
+ 0.000000 49 304.4296725764
+ 0.000000 50 -376.4887823676
+ 1.000000 0 -550.4393096770
+ 1.000000 1 -1113.5487747510
+ 1.000000 2 111.2156095900
+ 1.000000 3 -930.6127082645
+ 1.000000 4 -802.3639589060
+ 1.000000 5 213.4825738259
+ 1.000000 6 -1220.8256104317
+ 1.000000 7 -215.1706063703
+ 1.000000 8 -136.6936876703
+ 1.000000 9 -1136.0514421492
+ 1.000000 10 -508.0228786885
+ 1.000000 11 81.8701945417
+ 1.000000 12 -730.9004926469
+ 1.000000 13 -576.7553395198
+ 1.000000 14 829.7722004676
+ 1.000000 15 -846.2610701626
+ 1.000000 16 -779.6352814440
+ 1.000000 17 481.0457025987
+ 1.000000 18 -1025.6008355926
+ 1.000000 19 441.0736196895
+ 1.000000 20 555.8371500815
+ 1.000000 21 550.4393096770
+ 1.000000 22 1113.5487747510
+ 1.000000 23 -111.2156095900
+ 1.000000 24 930.6127082645
+ 1.000000 25 802.3639589060
+ 1.000000 26 -213.4825738259
+ 1.000000 27 1220.8256104317
+ 1.000000 28 215.1706063703
+ 1.000000 29 136.6936876703
+ 1.000000 30 1136.0514421492
+ 1.000000 31 508.0228786885
+ 1.000000 32 -81.8701945417
+ 1.000000 33 730.9004926469
+ 1.000000 34 576.7553395198
+ 1.000000 35 -829.7722004676
+ 1.000000 36 846.2610701626
+ 1.000000 37 779.6352814440
+ 1.000000 38 -481.0457025987
+ 1.000000 39 1025.6008355926
+ 1.000000 40 -441.0736196895
+ 1.000000 41 -555.8371500815
+ 1.000000 42 -2030.4957204730
+ 1.000000 43 -951.5853913325
+ 1.000000 44 506.7839235380
+ 1.000000 45 -951.5853913326
+ 1.000000 46 -959.4078999864
+ 1.000000 47 300.6550075680
+ 1.000000 48 506.7839235381
+ 1.000000 49 300.6550075681
+ 1.000000 50 -377.1744005113
+ 2.000000 0 -550.6778249834
+ 2.000000 1 -1113.0928894820
+ 2.000000 2 114.5482226356
+ 2.000000 3 -932.2507327832
+ 2.000000 4 -798.8798544361
+ 2.000000 5 219.3212511934
+ 2.000000 6 -1220.4952472059
+ 2.000000 7 -217.1270099739
+ 2.000000 8 -136.5523398262
+ 2.000000 9 -1135.1512302280
+ 2.000000 10 -509.9370896593
+ 2.000000 11 82.4540312574
+ 2.000000 12 -731.3872094752
+ 2.000000 13 -577.6817894215
+ 2.000000 14 828.6980782496
+ 2.000000 15 -848.5162672004
+ 2.000000 16 -777.8059000515
+ 2.000000 17 480.0336127023
+ 2.000000 18 -1030.3960149949
+ 2.000000 19 434.8098746145
+ 2.000000 20 551.8910628978
+ 2.000000 21 550.6778249834
+ 2.000000 22 1113.0928894820
+ 2.000000 23 -114.5482226356
+ 2.000000 24 932.2507327832
+ 2.000000 25 798.8798544361
+ 2.000000 26 -219.3212511934
+ 2.000000 27 1220.4952472059
+ 2.000000 28 217.1270099739
+ 2.000000 29 136.5523398262
+ 2.000000 30 1135.1512302280
+ 2.000000 31 509.9370896593
+ 2.000000 32 -82.4540312574
+ 2.000000 33 731.3872094752
+ 2.000000 34 577.6817894215
+ 2.000000 35 -828.6980782496
+ 2.000000 36 848.5162672004
+ 2.000000 37 777.8059000515
+ 2.000000 38 -480.0336127023
+ 2.000000 39 1030.3960149949
+ 2.000000 40 -434.8098746145
+ 2.000000 41 -551.8910628978
+ 2.000000 42 -2039.0111752402
+ 2.000000 43 -951.4381808243
+ 2.000000 44 509.4080074689
+ 2.000000 45 -951.4381808241
+ 2.000000 46 -955.0210968550
+ 2.000000 47 302.6150172129
+ 2.000000 48 509.4080074691
+ 2.000000 49 302.6150172131
+ 2.000000 50 -376.9134753879
diff --git a/regtest/basic/rt-dimer-0/plumed.dat b/regtest/basic/rt-dimer-0/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..4940d8c3080057f127b86d6ec264eabca7baab01
--- /dev/null
+++ b/regtest/basic/rt-dimer-0/plumed.dat
@@ -0,0 +1,5 @@
+dim: DIMER ALLATOMS Q=0.5 TEMP=300 DSIGMA=0.002
+#dim2: DIMER NATOMS=22 ATOMS=1,3,14,17 Q=0.5 TEMP=300 DSIGMA=0.002
+
+DUMPDERIVATIVES ARG=dim STRIDE=1 FILE=deriv
+PRINT ARG=dim FILE=colvar
diff --git a/regtest/basic/rt-dimer-1/Makefile b/regtest/basic/rt-dimer-1/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-dimer-1/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-dimer-1/colvar.reference b/regtest/basic/rt-dimer-1/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..ff368acd11819ec6ebeb75b5662834bc5bec7033
--- /dev/null
+++ b/regtest/basic/rt-dimer-1/colvar.reference
@@ -0,0 +1,2 @@
+#! FIELDS time dim
+ 0.000000 0.049767
diff --git a/regtest/basic/rt-dimer-1/config b/regtest/basic/rt-dimer-1/config
new file mode 100644
index 0000000000000000000000000000000000000000..4bddee997d468e2d6a4cc507f1c7beef2bfaeb6d
--- /dev/null
+++ b/regtest/basic/rt-dimer-1/config
@@ -0,0 +1,3 @@
+type=driver
+arg="--plumed plumed.dat --mf_pdb aladip_wsol.pdb"
+extra_files="../../trajectories/dimer/aladip_wsol.pdb"
diff --git a/regtest/basic/rt-dimer-1/deriv.reference b/regtest/basic/rt-dimer-1/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..27e22d6759fd1dbd4c9be6920238ba53593a214c
--- /dev/null
+++ b/regtest/basic/rt-dimer-1/deriv.reference
@@ -0,0 +1,34 @@
+#! FIELDS time parameter dim
+ 0.000000 0 -124.1476679724
+ 0.000000 1 0.0000000000
+ 0.000000 2 0.0000000000
+ 0.000000 3 -124.0890796024
+ 0.000000 4 0.0000000000
+ 0.000000 5 0.0000000000
+ 0.000000 6 -124.0890796024
+ 0.000000 7 0.0000000000
+ 0.000000 8 0.0000000000
+ 0.000000 9 -124.0890796024
+ 0.000000 10 0.0000000000
+ 0.000000 11 0.0000000000
+ 0.000000 12 124.1476679724
+ 0.000000 13 0.0000000000
+ 0.000000 14 0.0000000000
+ 0.000000 15 124.0890796024
+ 0.000000 16 0.0000000000
+ 0.000000 17 0.0000000000
+ 0.000000 18 124.0890796024
+ 0.000000 19 0.0000000000
+ 0.000000 20 0.0000000000
+ 0.000000 21 124.0890796024
+ 0.000000 22 0.0000000000
+ 0.000000 23 0.0000000000
+ 0.000000 24 -0.0992876250
+ 0.000000 25 0.0000000000
+ 0.000000 26 0.0000000000
+ 0.000000 27 -0.0000000000
+ 0.000000 28 0.0000000000
+ 0.000000 29 0.0000000000
+ 0.000000 30 0.0000000000
+ 0.000000 31 0.0000000000
+ 0.000000 32 0.0000000000
diff --git a/regtest/basic/rt-dimer-1/plumed.dat b/regtest/basic/rt-dimer-1/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..0865589985ac6df0d21531d834fe7087224ae50d
--- /dev/null
+++ b/regtest/basic/rt-dimer-1/plumed.dat
@@ -0,0 +1,4 @@
+dim: DIMER NATOMS=22 ATOMS=1,3,14,17 Q=0.5 TEMP=300 DSIGMA=0.002
+
+DUMPDERIVATIVES ARG=dim STRIDE=1 FILE=deriv
+PRINT ARG=dim FILE=colvar
diff --git a/regtest/trajectories/dimer/aladip.pdb b/regtest/trajectories/dimer/aladip.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..b24807a4a05a9dbd0a2f48b0b47187100fb00928
--- /dev/null
+++ b/regtest/trajectories/dimer/aladip.pdb
@@ -0,0 +1,75 @@
+REMARK GENERATED BY TRJCONV
+TITLE Protein in water t= 1.00000
+REMARK THIS IS A SIMULATION BOX
+CRYST1 110.000 110.000 110.000 90.00 90.00 90.00 P 1 1
+MODEL 1
+ATOM 1 CH3 ACE X 1 47.052 47.859 50.010 1.00 0.00 C
+ATOM 2 1HH3 ACE X 1 46.812 46.937 50.623 1.00 0.00 H
+ATOM 3 2HH3 ACE X 1 46.374 48.718 50.268 1.00 0.00 H
+ATOM 4 3HH3 ACE X 1 46.842 47.585 48.912 1.00 0.00 H
+ATOM 5 C ACE X 1 48.561 48.198 50.019 1.00 0.00 C
+ATOM 6 O ACE X 1 49.356 47.334 50.304 1.00 0.00 O
+ATOM 7 N ALA X 2 48.902 49.443 49.761 1.00 0.00 N
+ATOM 8 HN ALA X 2 48.225 50.229 49.759 1.00 0.00 H
+ATOM 9 CA ALA X 2 50.249 49.864 49.796 1.00 0.00 C
+ATOM 10 HA ALA X 2 50.730 49.502 50.754 1.00 0.00 H
+ATOM 11 CB ALA X 2 51.091 49.502 48.602 1.00 0.00 C
+ATOM 12 HB1 ALA X 2 50.685 49.878 47.615 1.00 0.00 H
+ATOM 13 HB2 ALA X 2 52.155 49.887 48.728 1.00 0.00 H
+ATOM 14 HB3 ALA X 2 51.366 48.422 48.459 1.00 0.00 H
+ATOM 15 C ALA X 2 49.889 51.345 49.936 1.00 0.00 C
+ATOM 16 O ALA X 2 48.719 51.660 50.093 1.00 0.00 O
+ATOM 17 N NME X 3 50.913 52.262 49.955 1.00 0.00 N
+ATOM 18 HN NME X 3 51.898 51.998 49.687 1.00 0.00 H
+ATOM 19 CH3 NME X 3 50.616 53.639 50.256 1.00 0.00 C
+ATOM 20 1HH3 NME X 3 51.006 53.839 51.221 1.00 0.00 H
+ATOM 21 2HH3 NME X 3 51.106 54.293 49.435 1.00 0.00 H
+ATOM 22 3HH3 NME X 3 49.630 53.896 50.305 1.00 0.00 H
+END
+ATOM 23 CH3 ACE X 1 47.063 47.854 49.997 1.00 0.00 C
+ATOM 24 1HH3 ACE X 1 46.770 46.927 50.624 1.00 0.00 H
+ATOM 25 2HH3 ACE X 1 46.351 48.721 50.271 1.00 0.00 H
+ATOM 26 3HH3 ACE X 1 46.844 47.597 48.908 1.00 0.00 H
+ATOM 27 C ACE X 1 48.542 48.199 50.037 1.00 0.00 C
+ATOM 28 O ACE X 1 49.398 47.340 50.305 1.00 0.00 O
+ATOM 29 N ALA X 2 48.894 49.449 49.758 1.00 0.00 N
+ATOM 30 HN ALA X 2 48.236 50.227 49.760 1.00 0.00 H
+ATOM 31 CA ALA X 2 50.253 49.930 49.825 1.00 0.00 C
+ATOM 32 HA ALA X 2 50.629 49.475 50.750 1.00 0.00 H
+ATOM 33 CB ALA X 2 51.104 49.502 48.601 1.00 0.00 C
+ATOM 34 HB1 ALA X 2 50.671 49.879 47.620 1.00 0.00 H
+ATOM 35 HB2 ALA X 2 52.167 49.891 48.731 1.00 0.00 H
+ATOM 36 HB3 ALA X 2 51.289 48.419 48.460 1.00 0.00 H
+ATOM 37 C ALA X 2 49.933 51.367 49.906 1.00 0.00 C
+ATOM 38 O ALA X 2 48.742 51.698 50.092 1.00 0.00 O
+ATOM 39 N NME X 3 50.928 52.263 49.962 1.00 0.00 N
+ATOM 40 HN NME X 3 51.809 51.913 49.688 1.00 0.00 H
+ATOM 41 CH3 NME X 3 50.633 53.611 50.243 1.00 0.00 C
+ATOM 42 1HH3 NME X 3 51.012 53.839 51.219 1.00 0.00 H
+ATOM 43 2HH3 NME X 3 51.079 54.297 49.432 1.00 0.00 H
+ATOM 44 3HH3 NME X 3 49.628 53.894 50.306 1.00 0.00 H
+END
+ATOM 45 CH3 ACE X 1 47.057 47.857 50.003 1.00 0.00 C
+ATOM 46 1HH3 ACE X 1 46.791 46.932 50.624 1.00 0.00 H
+ATOM 47 2HH3 ACE X 1 46.363 48.720 50.269 1.00 0.00 H
+ATOM 48 3HH3 ACE X 1 46.843 47.591 48.910 1.00 0.00 H
+ATOM 49 C ACE X 1 48.551 48.199 50.028 1.00 0.00 C
+ATOM 50 O ACE X 1 49.377 47.337 50.305 1.00 0.00 O
+ATOM 51 N ALA X 2 48.898 49.446 49.760 1.00 0.00 N
+ATOM 52 HN ALA X 2 48.230 50.228 49.759 1.00 0.00 H
+ATOM 53 CA ALA X 2 50.251 49.897 49.810 1.00 0.00 C
+ATOM 54 HA ALA X 2 50.680 49.488 50.752 1.00 0.00 H
+ATOM 55 CB ALA X 2 51.097 49.502 48.601 1.00 0.00 C
+ATOM 56 HB1 ALA X 2 50.678 49.879 47.618 1.00 0.00 H
+ATOM 57 HB2 ALA X 2 52.161 49.889 48.730 1.00 0.00 H
+ATOM 58 HB3 ALA X 2 51.327 48.421 48.459 1.00 0.00 H
+ATOM 59 C ALA X 2 49.911 51.356 49.921 1.00 0.00 C
+ATOM 60 O ALA X 2 48.730 51.679 50.092 1.00 0.00 O
+ATOM 61 N NME X 3 50.921 52.263 49.958 1.00 0.00 N
+ATOM 62 HN NME X 3 51.853 51.955 49.687 1.00 0.00 H
+ATOM 63 CH3 NME X 3 50.624 53.625 50.250 1.00 0.00 C
+ATOM 64 1HH3 NME X 3 51.009 53.839 51.220 1.00 0.00 H
+ATOM 65 2HH3 NME X 3 51.093 54.295 49.433 1.00 0.00 H
+ATOM 66 3HH3 NME X 3 49.629 53.895 50.305 1.00 0.00 H
+TER
+ENDMDL
diff --git a/regtest/trajectories/dimer/aladip_wsol.pdb b/regtest/trajectories/dimer/aladip_wsol.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..48b4d3d7924f06891d0b0ff054cce641ed4a6196
--- /dev/null
+++ b/regtest/trajectories/dimer/aladip_wsol.pdb
@@ -0,0 +1,1556 @@
+REMARK MODIFIED BY DIMERIZER.
+ REMARK CITE: JCTC...
+TITLE Protein in water
+REMARK THIS IS A SIMULATION BOX
+CRYST1 24.848 24.848 24.848 90.00 90.00 90.00 P 1 1
+MODEL 1
+ATOM 1 CH3 ACE 1 9.730 9.760 12.670 1.00 0.00
+ATOM 2 1HH3 ACE 1 9.710 8.660 12.850 1.00 0.00
+ATOM 3 2HH3 ACE 1 9.100 10.270 13.420 1.00 0.00
+ATOM 4 3HH3 ACE 1 9.340 9.970 11.660 1.00 0.00
+ATOM 5 C ACE 1 11.140 10.240 12.770 1.00 0.00
+ATOM 6 O ACE 1 12.050 9.460 12.840 1.00 0.00
+ATOM 7 N ALA 2 11.290 11.580 12.770 1.00 0.00
+ATOM 8 HN ALA 2 10.500 12.170 12.800 1.00 0.00
+ATOM 9 CA ALA 2 12.590 12.210 12.690 1.00 0.00
+ATOM 10 HA ALA 2 13.160 11.940 13.570 1.00 0.00
+ATOM 11 CB ALA 2 13.340 11.800 11.410 1.00 0.00
+ATOM 12 HB1 ALA 2 12.720 12.010 10.510 1.00 0.00
+ATOM 13 HB2 ALA 2 14.310 12.330 11.310 1.00 0.00
+ATOM 14 HB3 ALA 2 13.570 10.720 11.430 1.00 0.00
+ATOM 15 C ALA 2 12.440 13.730 12.690 1.00 0.00
+ATOM 16 O ALA 2 11.360 14.280 12.790 1.00 0.00
+ATOM 17 N NME 3 13.600 14.440 12.590 1.00 0.00
+ATOM 18 HN NME 3 14.470 13.950 12.560 1.00 0.00
+ATOM 19 CH3 NME 3 13.660 15.890 12.560 1.00 0.00
+ATOM 20 1HH3 NME 3 12.660 16.360 12.440 1.00 0.00
+ATOM 21 2HH3 NME 3 14.120 16.270 13.500 1.00 0.00
+ATOM 22 3HH3 NME 3 14.290 16.220 11.710 1.00 0.00
+ATOM 23 CH3 ACE 1 9.732 9.760 12.670 1.00 0.00
+ATOM 24 1HH3 ACE 1 9.712 8.660 12.850 1.00 0.00
+ATOM 25 2HH3 ACE 1 9.102 10.270 13.420 1.00 0.00
+ATOM 26 3HH3 ACE 1 9.342 9.970 11.660 1.00 0.00
+ATOM 27 C ACE 1 11.142 10.240 12.770 1.00 0.00
+ATOM 28 O ACE 1 12.052 9.460 12.840 1.00 0.00
+ATOM 29 N ALA 2 11.292 11.580 12.770 1.00 0.00
+ATOM 30 HN ALA 2 10.502 12.170 12.800 1.00 0.00
+ATOM 31 CA ALA 2 12.592 12.210 12.690 1.00 0.00
+ATOM 32 HA ALA 2 13.162 11.940 13.570 1.00 0.00
+ATOM 33 CB ALA 2 13.342 11.800 11.410 1.00 0.00
+ATOM 34 HB1 ALA 2 12.722 12.010 10.510 1.00 0.00
+ATOM 35 HB2 ALA 2 14.312 12.330 11.310 1.00 0.00
+ATOM 36 HB3 ALA 2 13.572 10.720 11.430 1.00 0.00
+ATOM 37 C ALA 2 12.442 13.730 12.690 1.00 0.00
+ATOM 38 O ALA 2 11.362 14.280 12.790 1.00 0.00
+ATOM 39 N NME 3 13.602 14.440 12.590 1.00 0.00
+ATOM 40 HN NME 3 14.472 13.950 12.560 1.00 0.00
+ATOM 41 CH3 NME 3 13.662 15.890 12.560 1.00 0.00
+ATOM 42 1HH3 NME 3 12.662 16.360 12.440 1.00 0.00
+ATOM 43 2HH3 NME 3 14.122 16.270 13.500 1.00 0.00
+ATOM 44 3HH3 NME 3 14.292 16.220 11.710 1.00 0.00
+ATOM 45 CH3 ACE 1 9.731 9.760 12.670 1.00 0.00
+ATOM 46 1HH3 ACE 1 9.711 8.660 12.850 1.00 0.00
+ATOM 47 2HH3 ACE 1 9.101 10.270 13.420 1.00 0.00
+ATOM 48 3HH3 ACE 1 9.341 9.970 11.660 1.00 0.00
+ATOM 49 C ACE 1 11.141 10.240 12.770 1.00 0.00
+ATOM 50 O ACE 1 12.051 9.460 12.840 1.00 0.00
+ATOM 51 N ALA 2 11.291 11.580 12.770 1.00 0.00
+ATOM 52 HN ALA 2 10.501 12.170 12.800 1.00 0.00
+ATOM 53 CA ALA 2 12.591 12.210 12.690 1.00 0.00
+ATOM 54 HA ALA 2 13.161 11.940 13.570 1.00 0.00
+ATOM 55 CB ALA 2 13.341 11.800 11.410 1.00 0.00
+ATOM 56 HB1 ALA 2 12.721 12.010 10.510 1.00 0.00
+ATOM 57 HB2 ALA 2 14.311 12.330 11.310 1.00 0.00
+ATOM 58 HB3 ALA 2 13.571 10.720 11.430 1.00 0.00
+ATOM 59 C ALA 2 12.441 13.730 12.690 1.00 0.00
+ATOM 60 O ALA 2 11.361 14.280 12.790 1.00 0.00
+ATOM 61 N NME 3 13.601 14.440 12.590 1.00 0.00
+ATOM 62 HN NME 3 14.471 13.950 12.560 1.00 0.00
+ATOM 63 CH3 NME 3 13.661 15.890 12.560 1.00 0.00
+ATOM 64 1HH3 NME 3 12.661 16.360 12.440 1.00 0.00
+ATOM 65 2HH3 NME 3 14.121 16.270 13.500 1.00 0.00
+ATOM 66 3HH3 NME 3 14.291 16.220 11.710 1.00 0.00
+ATOM 67 OW SOL 4 2.420 6.330 0.530 1.00 0.00
+ATOM 68 HW1 SOL 4 1.550 6.660 0.810 1.00 0.00
+ATOM 69 HW2 SOL 4 2.180 5.720 -0.190 1.00 0.00
+ATOM 70 OW SOL 5 2.330 2.910 9.980 1.00 0.00
+ATOM 71 HW1 SOL 5 2.490 2.480 10.850 1.00 0.00
+ATOM 72 HW2 SOL 5 1.650 2.330 9.590 1.00 0.00
+ATOM 73 OW SOL 6 0.400 3.590 6.520 1.00 0.00
+ATOM 74 HW1 SOL 6 -0.260 4.300 6.490 1.00 0.00
+ATOM 75 HW2 SOL 6 0.290 3.180 5.650 1.00 0.00
+ATOM 76 OW SOL 7 5.700 12.990 11.820 1.00 0.00
+ATOM 77 HW1 SOL 7 4.830 13.140 11.420 1.00 0.00
+ATOM 78 HW2 SOL 7 5.910 13.870 12.150 1.00 0.00
+ATOM 79 OW SOL 8 15.790 15.150 7.050 1.00 0.00
+ATOM 80 HW1 SOL 8 15.350 14.950 7.900 1.00 0.00
+ATOM 81 HW2 SOL 8 15.040 15.190 6.430 1.00 0.00
+ATOM 82 OW SOL 9 17.560 6.310 8.680 1.00 0.00
+ATOM 83 HW1 SOL 9 18.180 6.990 8.360 1.00 0.00
+ATOM 84 HW2 SOL 9 18.010 5.990 9.470 1.00 0.00
+ATOM 85 OW SOL 10 11.320 7.010 6.930 1.00 0.00
+ATOM 86 HW1 SOL 10 11.810 7.850 6.870 1.00 0.00
+ATOM 87 HW2 SOL 10 10.820 7.140 7.740 1.00 0.00
+ATOM 88 OW SOL 11 17.810 5.950 2.330 1.00 0.00
+ATOM 89 HW1 SOL 11 17.350 6.020 1.490 1.00 0.00
+ATOM 90 HW2 SOL 11 17.380 5.190 2.750 1.00 0.00
+ATOM 91 OW SOL 12 7.370 11.380 10.370 1.00 0.00
+ATOM 92 HW1 SOL 12 6.730 11.800 10.980 1.00 0.00
+ATOM 93 HW2 SOL 12 7.800 12.180 10.010 1.00 0.00
+ATOM 94 OW SOL 13 8.760 7.490 18.190 1.00 0.00
+ATOM 95 HW1 SOL 13 8.700 8.170 18.870 1.00 0.00
+ATOM 96 HW2 SOL 13 8.990 8.010 17.400 1.00 0.00
+ATOM 97 OW SOL 14 6.800 9.970 6.480 1.00 0.00
+ATOM 98 HW1 SOL 14 7.500 9.900 7.150 1.00 0.00
+ATOM 99 HW2 SOL 14 6.120 10.500 6.940 1.00 0.00
+ATOM 100 OW SOL 15 7.080 11.510 18.210 1.00 0.00
+ATOM 101 HW1 SOL 15 7.560 12.300 18.520 1.00 0.00
+ATOM 102 HW2 SOL 15 6.290 11.900 17.790 1.00 0.00
+ATOM 103 OW SOL 16 3.370 14.250 10.720 1.00 0.00
+ATOM 104 HW1 SOL 16 2.730 13.810 10.130 1.00 0.00
+ATOM 105 HW2 SOL 16 3.860 14.820 10.100 1.00 0.00
+ATOM 106 OW SOL 17 4.630 3.990 14.490 1.00 0.00
+ATOM 107 HW1 SOL 17 5.370 3.370 14.630 1.00 0.00
+ATOM 108 HW2 SOL 17 4.030 3.760 15.210 1.00 0.00
+ATOM 109 OW SOL 18 16.110 4.470 7.330 1.00 0.00
+ATOM 110 HW1 SOL 18 15.360 4.820 6.850 1.00 0.00
+ATOM 111 HW2 SOL 18 16.480 5.250 7.790 1.00 0.00
+ATOM 112 OW SOL 19 11.390 13.410 16.880 1.00 0.00
+ATOM 113 HW1 SOL 19 11.760 13.320 17.770 1.00 0.00
+ATOM 114 HW2 SOL 19 10.850 12.600 16.820 1.00 0.00
+ATOM 115 OW SOL 20 3.000 13.700 5.250 1.00 0.00
+ATOM 116 HW1 SOL 20 2.810 14.630 5.020 1.00 0.00
+ATOM 117 HW2 SOL 20 2.350 13.520 5.950 1.00 0.00
+ATOM 118 OW SOL 21 6.050 17.970 14.170 1.00 0.00
+ATOM 119 HW1 SOL 21 5.240 17.800 14.680 1.00 0.00
+ATOM 120 HW2 SOL 21 6.300 18.850 14.490 1.00 0.00
+ATOM 121 OW SOL 22 6.220 9.540 1.460 1.00 0.00
+ATOM 122 HW1 SOL 22 5.560 10.240 1.300 1.00 0.00
+ATOM 123 HW2 SOL 22 6.760 9.950 2.160 1.00 0.00
+ATOM 124 OW SOL 23 16.590 0.760 15.280 1.00 0.00
+ATOM 125 HW1 SOL 23 16.090 0.990 14.480 1.00 0.00
+ATOM 126 HW2 SOL 23 16.130 1.300 15.940 1.00 0.00
+ATOM 127 OW SOL 24 16.940 9.210 6.420 1.00 0.00
+ATOM 128 HW1 SOL 24 17.560 8.670 5.920 1.00 0.00
+ATOM 129 HW2 SOL 24 16.600 9.800 5.740 1.00 0.00
+ATOM 130 OW SOL 25 16.480 10.990 4.330 1.00 0.00
+ATOM 131 HW1 SOL 25 17.340 11.010 3.880 1.00 0.00
+ATOM 132 HW2 SOL 25 16.590 11.680 5.020 1.00 0.00
+ATOM 133 OW SOL 26 6.070 13.910 7.420 1.00 0.00
+ATOM 134 HW1 SOL 26 5.600 13.060 7.500 1.00 0.00
+ATOM 135 HW2 SOL 26 5.950 14.120 6.480 1.00 0.00
+ATOM 136 OW SOL 27 8.330 0.380 5.590 1.00 0.00
+ATOM 137 HW1 SOL 27 8.660 1.180 5.150 1.00 0.00
+ATOM 138 HW2 SOL 27 7.370 0.450 5.470 1.00 0.00
+ATOM 139 OW SOL 28 14.980 10.180 2.170 1.00 0.00
+ATOM 140 HW1 SOL 28 14.350 9.530 2.530 1.00 0.00
+ATOM 141 HW2 SOL 28 15.540 10.370 2.940 1.00 0.00
+ATOM 142 OW SOL 29 11.870 18.120 16.180 1.00 0.00
+ATOM 143 HW1 SOL 29 11.780 18.660 15.380 1.00 0.00
+ATOM 144 HW2 SOL 29 11.850 17.200 15.830 1.00 0.00
+ATOM 145 OW SOL 30 14.790 14.100 9.430 1.00 0.00
+ATOM 146 HW1 SOL 30 13.880 14.350 9.630 1.00 0.00
+ATOM 147 HW2 SOL 30 14.680 13.210 9.040 1.00 0.00
+ATOM 148 OW SOL 31 16.580 17.520 5.750 1.00 0.00
+ATOM 149 HW1 SOL 31 16.330 17.200 4.870 1.00 0.00
+ATOM 150 HW2 SOL 31 16.410 16.750 6.310 1.00 0.00
+ATOM 151 OW SOL 32 6.070 7.060 2.890 1.00 0.00
+ATOM 152 HW1 SOL 32 6.150 7.900 2.400 1.00 0.00
+ATOM 153 HW2 SOL 32 5.350 7.250 3.520 1.00 0.00
+ATOM 154 OW SOL 33 12.760 3.770 9.240 1.00 0.00
+ATOM 155 HW1 SOL 33 11.880 3.350 9.330 1.00 0.00
+ATOM 156 HW2 SOL 33 13.320 3.170 9.770 1.00 0.00
+ATOM 157 OW SOL 34 15.820 16.630 3.260 1.00 0.00
+ATOM 158 HW1 SOL 34 16.750 16.440 3.020 1.00 0.00
+ATOM 159 HW2 SOL 34 15.400 16.620 2.390 1.00 0.00
+ATOM 160 OW SOL 35 7.780 6.300 14.510 1.00 0.00
+ATOM 161 HW1 SOL 35 7.550 5.920 15.380 1.00 0.00
+ATOM 162 HW2 SOL 35 7.560 5.570 13.900 1.00 0.00
+ATOM 163 OW SOL 36 14.140 4.900 16.740 1.00 0.00
+ATOM 164 HW1 SOL 36 14.140 5.360 17.610 1.00 0.00
+ATOM 165 HW2 SOL 36 14.790 4.200 16.880 1.00 0.00
+ATOM 166 OW SOL 37 9.520 8.890 15.930 1.00 0.00
+ATOM 167 HW1 SOL 37 10.070 8.130 15.640 1.00 0.00
+ATOM 168 HW2 SOL 37 9.180 9.190 15.080 1.00 0.00
+ATOM 169 OW SOL 38 10.000 4.060 12.240 1.00 0.00
+ATOM 170 HW1 SOL 38 9.080 4.250 12.500 1.00 0.00
+ATOM 171 HW2 SOL 38 9.880 3.680 11.360 1.00 0.00
+ATOM 172 OW SOL 39 10.630 7.040 4.250 1.00 0.00
+ATOM 173 HW1 SOL 39 10.820 6.970 5.210 1.00 0.00
+ATOM 174 HW2 SOL 39 9.760 6.590 4.190 1.00 0.00
+ATOM 175 OW SOL 40 1.140 18.080 15.780 1.00 0.00
+ATOM 176 HW1 SOL 40 1.390 18.000 16.730 1.00 0.00
+ATOM 177 HW2 SOL 40 0.210 18.310 15.860 1.00 0.00
+ATOM 178 OW SOL 41 8.860 3.770 2.050 1.00 0.00
+ATOM 179 HW1 SOL 41 9.280 4.110 1.250 1.00 0.00
+ATOM 180 HW2 SOL 41 8.790 2.820 1.850 1.00 0.00
+ATOM 181 OW SOL 42 17.050 5.590 18.250 1.00 0.00
+ATOM 182 HW1 SOL 42 16.680 6.400 17.840 1.00 0.00
+ATOM 183 HW2 SOL 42 17.530 5.190 17.510 1.00 0.00
+ATOM 184 OW SOL 43 13.860 11.410 5.470 1.00 0.00
+ATOM 185 HW1 SOL 43 14.610 11.300 4.870 1.00 0.00
+ATOM 186 HW2 SOL 43 13.290 12.030 4.980 1.00 0.00
+ATOM 187 OW SOL 44 5.870 2.150 9.040 1.00 0.00
+ATOM 188 HW1 SOL 44 5.590 2.470 9.920 1.00 0.00
+ATOM 189 HW2 SOL 44 5.720 2.930 8.480 1.00 0.00
+ATOM 190 OW SOL 45 9.960 14.430 4.700 1.00 0.00
+ATOM 191 HW1 SOL 45 9.660 15.200 4.180 1.00 0.00
+ATOM 192 HW2 SOL 45 9.650 14.660 5.590 1.00 0.00
+ATOM 193 OW SOL 46 3.350 18.140 8.750 1.00 0.00
+ATOM 194 HW1 SOL 46 3.810 17.280 8.820 1.00 0.00
+ATOM 195 HW2 SOL 46 4.070 18.770 8.900 1.00 0.00
+ATOM 196 OW SOL 47 18.110 10.460 8.640 1.00 0.00
+ATOM 197 HW1 SOL 47 17.560 10.200 7.880 1.00 0.00
+ATOM 198 HW2 SOL 47 17.460 10.540 9.360 1.00 0.00
+ATOM 199 OW SOL 48 12.000 15.560 15.300 1.00 0.00
+ATOM 200 HW1 SOL 48 11.960 14.770 15.860 1.00 0.00
+ATOM 201 HW2 SOL 48 11.760 15.200 14.430 1.00 0.00
+ATOM 202 OW SOL 49 14.820 7.480 7.200 1.00 0.00
+ATOM 203 HW1 SOL 49 14.760 7.030 8.060 1.00 0.00
+ATOM 204 HW2 SOL 49 15.640 7.990 7.280 1.00 0.00
+ATOM 205 OW SOL 50 4.670 12.720 17.290 1.00 0.00
+ATOM 206 HW1 SOL 50 4.230 12.630 16.430 1.00 0.00
+ATOM 207 HW2 SOL 50 3.890 12.850 17.870 1.00 0.00
+ATOM 208 OW SOL 51 11.100 17.870 2.160 1.00 0.00
+ATOM 209 HW1 SOL 51 10.460 17.410 2.720 1.00 0.00
+ATOM 210 HW2 SOL 51 11.400 17.140 1.570 1.00 0.00
+ATOM 211 OW SOL 52 2.000 3.250 15.340 1.00 0.00
+ATOM 212 HW1 SOL 52 1.770 3.880 14.640 1.00 0.00
+ATOM 213 HW2 SOL 52 1.260 2.630 15.280 1.00 0.00
+ATOM 214 OW SOL 53 16.490 13.870 0.900 1.00 0.00
+ATOM 215 HW1 SOL 53 15.880 14.630 0.930 1.00 0.00
+ATOM 216 HW2 SOL 53 15.860 13.150 0.690 1.00 0.00
+ATOM 217 OW SOL 54 4.810 17.680 2.950 1.00 0.00
+ATOM 218 HW1 SOL 54 5.190 18.060 3.760 1.00 0.00
+ATOM 219 HW2 SOL 54 5.560 17.200 2.550 1.00 0.00
+ATOM 220 OW SOL 55 13.940 1.310 4.180 1.00 0.00
+ATOM 221 HW1 SOL 55 14.110 1.110 3.240 1.00 0.00
+ATOM 222 HW2 SOL 55 14.800 1.170 4.590 1.00 0.00
+ATOM 223 OW SOL 56 2.480 17.840 12.430 1.00 0.00
+ATOM 224 HW1 SOL 56 2.920 17.050 12.770 1.00 0.00
+ATOM 225 HW2 SOL 56 2.400 17.660 11.480 1.00 0.00
+ATOM 226 OW SOL 57 9.440 16.940 8.900 1.00 0.00
+ATOM 227 HW1 SOL 57 10.150 16.300 9.070 1.00 0.00
+ATOM 228 HW2 SOL 57 8.960 16.490 8.180 1.00 0.00
+ATOM 229 OW SOL 58 3.950 7.030 4.620 1.00 0.00
+ATOM 230 HW1 SOL 58 4.170 6.110 4.890 1.00 0.00
+ATOM 231 HW2 SOL 58 3.020 6.900 4.370 1.00 0.00
+ATOM 232 OW SOL 59 15.400 2.340 17.260 1.00 0.00
+ATOM 233 HW1 SOL 59 15.450 2.540 18.220 1.00 0.00
+ATOM 234 HW2 SOL 59 14.520 1.960 17.200 1.00 0.00
+ATOM 235 OW SOL 60 6.140 1.220 1.420 1.00 0.00
+ATOM 236 HW1 SOL 60 7.110 1.150 1.500 1.00 0.00
+ATOM 237 HW2 SOL 60 5.980 0.960 0.500 1.00 0.00
+ATOM 238 OW SOL 61 7.250 2.670 17.640 1.00 0.00
+ATOM 239 HW1 SOL 61 8.210 2.640 17.600 1.00 0.00
+ATOM 240 HW2 SOL 61 7.050 2.560 18.580 1.00 0.00
+ATOM 241 OW SOL 62 8.800 15.240 11.940 1.00 0.00
+ATOM 242 HW1 SOL 62 8.590 14.810 11.100 1.00 0.00
+ATOM 243 HW2 SOL 62 9.610 14.790 12.220 1.00 0.00
+ATOM 244 OW SOL 63 13.320 5.860 14.320 1.00 0.00
+ATOM 245 HW1 SOL 63 13.680 5.600 15.190 1.00 0.00
+ATOM 246 HW2 SOL 63 13.690 6.760 14.220 1.00 0.00
+ATOM 247 OW SOL 64 8.190 13.900 9.500 1.00 0.00
+ATOM 248 HW1 SOL 64 9.040 13.840 9.020 1.00 0.00
+ATOM 249 HW2 SOL 64 7.550 13.990 8.780 1.00 0.00
+ATOM 250 OW SOL 65 9.320 5.140 8.970 1.00 0.00
+ATOM 251 HW1 SOL 65 9.040 5.020 8.040 1.00 0.00
+ATOM 252 HW2 SOL 65 9.620 4.240 9.190 1.00 0.00
+ATOM 253 OW SOL 66 5.600 0.640 5.320 1.00 0.00
+ATOM 254 HW1 SOL 66 5.030 -0.090 5.060 1.00 0.00
+ATOM 255 HW2 SOL 66 5.380 1.340 4.680 1.00 0.00
+ATOM 256 OW SOL 67 14.550 12.100 0.360 1.00 0.00
+ATOM 257 HW1 SOL 67 14.680 11.330 0.940 1.00 0.00
+ATOM 258 HW2 SOL 67 13.630 12.340 0.520 1.00 0.00
+ATOM 259 OW SOL 68 9.450 2.670 4.570 1.00 0.00
+ATOM 260 HW1 SOL 68 9.200 3.080 3.720 1.00 0.00
+ATOM 261 HW2 SOL 68 10.410 2.830 4.590 1.00 0.00
+ATOM 262 OW SOL 69 10.740 6.810 14.840 1.00 0.00
+ATOM 263 HW1 SOL 69 10.040 6.200 14.570 1.00 0.00
+ATOM 264 HW2 SOL 69 11.560 6.380 14.570 1.00 0.00
+ATOM 265 OW SOL 70 12.570 15.930 8.140 1.00 0.00
+ATOM 266 HW1 SOL 70 12.470 16.450 7.330 1.00 0.00
+ATOM 267 HW2 SOL 70 13.250 16.450 8.610 1.00 0.00
+ATOM 268 OW SOL 71 4.610 11.440 7.410 1.00 0.00
+ATOM 269 HW1 SOL 71 3.960 11.030 8.010 1.00 0.00
+ATOM 270 HW2 SOL 71 4.190 11.280 6.550 1.00 0.00
+ATOM 271 OW SOL 72 12.620 17.920 6.080 1.00 0.00
+ATOM 272 HW1 SOL 72 13.110 18.580 5.560 1.00 0.00
+ATOM 273 HW2 SOL 72 11.930 18.470 6.480 1.00 0.00
+ATOM 274 OW SOL 73 10.390 5.700 0.350 1.00 0.00
+ATOM 275 HW1 SOL 73 9.680 6.240 0.720 1.00 0.00
+ATOM 276 HW2 SOL 73 10.980 5.550 1.120 1.00 0.00
+ATOM 277 OW SOL 74 5.610 2.390 11.820 1.00 0.00
+ATOM 278 HW1 SOL 74 5.960 1.730 12.440 1.00 0.00
+ATOM 279 HW2 SOL 74 4.660 2.350 11.990 1.00 0.00
+ATOM 280 OW SOL 75 8.690 4.610 6.420 1.00 0.00
+ATOM 281 HW1 SOL 75 8.300 5.170 5.730 1.00 0.00
+ATOM 282 HW2 SOL 75 8.900 3.810 5.920 1.00 0.00
+ATOM 283 OW SOL 76 9.500 0.330 8.010 1.00 0.00
+ATOM 284 HW1 SOL 76 9.030 0.400 7.150 1.00 0.00
+ATOM 285 HW2 SOL 76 10.150 -0.360 7.800 1.00 0.00
+ATOM 286 OW SOL 77 14.420 11.650 8.330 1.00 0.00
+ATOM 287 HW1 SOL 77 13.900 10.850 8.440 1.00 0.00
+ATOM 288 HW2 SOL 77 14.480 11.710 7.360 1.00 0.00
+ATOM 289 OW SOL 78 14.450 6.140 9.700 1.00 0.00
+ATOM 290 HW1 SOL 78 13.960 5.300 9.650 1.00 0.00
+ATOM 291 HW2 SOL 78 15.110 5.970 10.400 1.00 0.00
+ATOM 292 OW SOL 79 18.410 8.060 4.010 1.00 0.00
+ATOM 293 HW1 SOL 79 18.980 7.500 4.570 1.00 0.00
+ATOM 294 HW2 SOL 79 18.140 7.410 3.340 1.00 0.00
+ATOM 295 OW SOL 80 4.670 14.260 1.730 1.00 0.00
+ATOM 296 HW1 SOL 80 3.900 13.820 2.140 1.00 0.00
+ATOM 297 HW2 SOL 80 4.890 13.600 1.050 1.00 0.00
+ATOM 298 OW SOL 81 16.860 12.700 6.290 1.00 0.00
+ATOM 299 HW1 SOL 81 17.810 12.680 6.510 1.00 0.00
+ATOM 300 HW2 SOL 81 16.580 13.590 6.570 1.00 0.00
+ATOM 301 OW SOL 82 13.950 5.780 0.910 1.00 0.00
+ATOM 302 HW1 SOL 82 13.280 5.580 1.590 1.00 0.00
+ATOM 303 HW2 SOL 82 14.430 4.930 0.870 1.00 0.00
+ATOM 304 OW SOL 83 5.130 2.660 3.380 1.00 0.00
+ATOM 305 HW1 SOL 83 5.530 2.080 2.690 1.00 0.00
+ATOM 306 HW2 SOL 83 5.120 3.510 2.910 1.00 0.00
+ATOM 307 OW SOL 84 17.490 12.450 15.680 1.00 0.00
+ATOM 308 HW1 SOL 84 18.380 12.090 15.580 1.00 0.00
+ATOM 309 HW2 SOL 84 17.690 13.360 15.960 1.00 0.00
+ATOM 310 OW SOL 85 16.000 16.490 16.580 1.00 0.00
+ATOM 311 HW1 SOL 85 16.090 16.780 15.650 1.00 0.00
+ATOM 312 HW2 SOL 85 16.780 15.900 16.650 1.00 0.00
+ATOM 313 OW SOL 86 16.430 10.930 10.740 1.00 0.00
+ATOM 314 HW1 SOL 86 16.290 11.580 11.440 1.00 0.00
+ATOM 315 HW2 SOL 86 15.590 10.930 10.270 1.00 0.00
+ATOM 316 OW SOL 87 9.050 1.070 13.890 1.00 0.00
+ATOM 317 HW1 SOL 87 9.190 0.870 12.950 1.00 0.00
+ATOM 318 HW2 SOL 87 9.960 1.270 14.170 1.00 0.00
+ATOM 319 OW SOL 88 9.850 11.180 17.300 1.00 0.00
+ATOM 320 HW1 SOL 88 8.920 11.350 17.490 1.00 0.00
+ATOM 321 HW2 SOL 88 9.800 10.380 16.740 1.00 0.00
+ATOM 322 OW SOL 89 7.190 10.670 3.850 1.00 0.00
+ATOM 323 HW1 SOL 89 7.050 10.410 4.780 1.00 0.00
+ATOM 324 HW2 SOL 89 7.990 10.140 3.630 1.00 0.00
+ATOM 325 OW SOL 90 3.960 8.450 12.510 1.00 0.00
+ATOM 326 HW1 SOL 90 4.700 8.410 13.140 1.00 0.00
+ATOM 327 HW2 SOL 90 3.610 7.540 12.580 1.00 0.00
+ATOM 328 OW SOL 91 12.600 3.710 12.900 1.00 0.00
+ATOM 329 HW1 SOL 91 12.850 4.580 13.280 1.00 0.00
+ATOM 330 HW2 SOL 91 11.690 3.890 12.580 1.00 0.00
+ATOM 331 OW SOL 92 3.630 10.990 4.840 1.00 0.00
+ATOM 332 HW1 SOL 92 3.590 11.960 4.780 1.00 0.00
+ATOM 333 HW2 SOL 92 4.420 10.770 4.330 1.00 0.00
+ATOM 334 OW SOL 93 5.480 5.200 8.540 1.00 0.00
+ATOM 335 HW1 SOL 93 5.610 5.850 7.820 1.00 0.00
+ATOM 336 HW2 SOL 93 6.110 5.510 9.210 1.00 0.00
+ATOM 337 OW SOL 94 12.470 13.460 4.110 1.00 0.00
+ATOM 338 HW1 SOL 94 12.990 14.220 4.420 1.00 0.00
+ATOM 339 HW2 SOL 94 11.570 13.710 4.390 1.00 0.00
+ATOM 340 OW SOL 95 15.720 6.210 4.880 1.00 0.00
+ATOM 341 HW1 SOL 95 15.240 6.660 5.600 1.00 0.00
+ATOM 342 HW2 SOL 95 15.830 6.910 4.240 1.00 0.00
+ATOM 343 OW SOL 96 3.550 15.300 13.220 1.00 0.00
+ATOM 344 HW1 SOL 96 3.350 14.850 12.380 1.00 0.00
+ATOM 345 HW2 SOL 96 4.520 15.380 13.150 1.00 0.00
+ATOM 346 OW SOL 97 4.230 7.350 16.170 1.00 0.00
+ATOM 347 HW1 SOL 97 4.800 7.710 15.460 1.00 0.00
+ATOM 348 HW2 SOL 97 4.540 6.440 16.240 1.00 0.00
+ATOM 349 OW SOL 98 16.160 7.810 16.960 1.00 0.00
+ATOM 350 HW1 SOL 98 15.280 8.230 16.870 1.00 0.00
+ATOM 351 HW2 SOL 98 16.650 8.220 16.220 1.00 0.00
+ATOM 352 OW SOL 99 10.250 0.970 17.440 1.00 0.00
+ATOM 353 HW1 SOL 99 10.720 1.810 17.440 1.00 0.00
+ATOM 354 HW2 SOL 99 10.310 0.710 16.510 1.00 0.00
+ATOM 355 OW SOL 100 4.880 0.630 17.830 1.00 0.00
+ATOM 356 HW1 SOL 100 5.230 0.710 16.940 1.00 0.00
+ATOM 357 HW2 SOL 100 4.000 1.040 17.770 1.00 0.00
+ATOM 358 OW SOL 101 6.150 8.700 10.590 1.00 0.00
+ATOM 359 HW1 SOL 101 6.320 9.640 10.450 1.00 0.00
+ATOM 360 HW2 SOL 101 5.310 8.700 11.070 1.00 0.00
+ATOM 361 OW SOL 102 13.860 8.770 9.910 1.00 0.00
+ATOM 362 HW1 SOL 102 12.900 8.720 9.860 1.00 0.00
+ATOM 363 HW2 SOL 102 14.110 7.830 9.910 1.00 0.00
+ATOM 364 OW SOL 103 11.890 5.240 2.630 1.00 0.00
+ATOM 365 HW1 SOL 103 12.000 4.470 3.210 1.00 0.00
+ATOM 366 HW2 SOL 103 11.520 5.900 3.250 1.00 0.00
+ATOM 367 OW SOL 104 3.000 1.970 12.520 1.00 0.00
+ATOM 368 HW1 SOL 104 2.920 2.380 13.390 1.00 0.00
+ATOM 369 HW2 SOL 104 2.930 1.020 12.720 1.00 0.00
+ATOM 370 OW SOL 105 0.510 13.080 12.680 1.00 0.00
+ATOM 371 HW1 SOL 105 0.420 12.580 13.500 1.00 0.00
+ATOM 372 HW2 SOL 105 0.300 13.980 12.960 1.00 0.00
+ATOM 373 OW SOL 106 7.140 6.180 10.500 1.00 0.00
+ATOM 374 HW1 SOL 106 7.920 6.140 9.910 1.00 0.00
+ATOM 375 HW2 SOL 106 6.870 7.120 10.470 1.00 0.00
+ATOM 376 OW SOL 107 17.450 9.630 18.600 1.00 0.00
+ATOM 377 HW1 SOL 107 16.980 8.940 18.110 1.00 0.00
+ATOM 378 HW2 SOL 107 16.830 9.820 19.330 1.00 0.00
+ATOM 379 OW SOL 108 2.550 0.700 6.420 1.00 0.00
+ATOM 380 HW1 SOL 108 2.960 1.560 6.630 1.00 0.00
+ATOM 381 HW2 SOL 108 3.300 0.100 6.450 1.00 0.00
+ATOM 382 OW SOL 109 16.360 3.890 3.570 1.00 0.00
+ATOM 383 HW1 SOL 109 16.570 3.160 4.180 1.00 0.00
+ATOM 384 HW2 SOL 109 16.030 4.580 4.170 1.00 0.00
+ATOM 385 OW SOL 110 10.160 7.600 9.600 1.00 0.00
+ATOM 386 HW1 SOL 110 10.440 7.530 10.520 1.00 0.00
+ATOM 387 HW2 SOL 110 9.890 6.670 9.400 1.00 0.00
+ATOM 388 OW SOL 111 9.790 15.620 17.310 1.00 0.00
+ATOM 389 HW1 SOL 111 9.590 16.090 16.470 1.00 0.00
+ATOM 390 HW2 SOL 111 10.230 14.820 16.980 1.00 0.00
+ATOM 391 OW SOL 112 18.420 15.030 16.060 1.00 0.00
+ATOM 392 HW1 SOL 112 18.670 15.280 15.150 1.00 0.00
+ATOM 393 HW2 SOL 112 19.260 15.170 16.530 1.00 0.00
+ATOM 394 OW SOL 113 3.520 9.180 18.010 1.00 0.00
+ATOM 395 HW1 SOL 113 4.370 9.370 18.450 1.00 0.00
+ATOM 396 HW2 SOL 113 3.780 8.520 17.340 1.00 0.00
+ATOM 397 OW SOL 114 15.020 3.310 1.220 1.00 0.00
+ATOM 398 HW1 SOL 114 14.670 2.400 1.270 1.00 0.00
+ATOM 399 HW2 SOL 114 15.520 3.390 2.050 1.00 0.00
+ATOM 400 OW SOL 115 12.940 8.190 0.250 1.00 0.00
+ATOM 401 HW1 SOL 115 13.330 7.300 0.400 1.00 0.00
+ATOM 402 HW2 SOL 115 13.460 8.500 -0.500 1.00 0.00
+ATOM 403 OW SOL 116 10.550 13.710 8.270 1.00 0.00
+ATOM 404 HW1 SOL 116 10.670 12.830 7.860 1.00 0.00
+ATOM 405 HW2 SOL 116 11.360 14.180 8.030 1.00 0.00
+ATOM 406 OW SOL 117 3.460 5.290 10.350 1.00 0.00
+ATOM 407 HW1 SOL 117 3.030 4.440 10.150 1.00 0.00
+ATOM 408 HW2 SOL 117 4.140 5.340 9.650 1.00 0.00
+ATOM 409 OW SOL 118 4.510 4.550 17.720 1.00 0.00
+ATOM 410 HW1 SOL 118 4.630 4.620 18.680 1.00 0.00
+ATOM 411 HW2 SOL 118 5.420 4.720 17.410 1.00 0.00
+ATOM 412 OW SOL 119 11.780 3.530 17.080 1.00 0.00
+ATOM 413 HW1 SOL 119 11.160 4.120 17.560 1.00 0.00
+ATOM 414 HW2 SOL 119 12.550 4.110 16.980 1.00 0.00
+ATOM 415 OW SOL 120 11.430 2.090 14.830 1.00 0.00
+ATOM 416 HW1 SOL 120 11.740 2.600 15.600 1.00 0.00
+ATOM 417 HW2 SOL 120 11.870 2.540 14.090 1.00 0.00
+ATOM 418 OW SOL 121 4.860 15.800 9.070 1.00 0.00
+ATOM 419 HW1 SOL 121 5.570 16.440 9.260 1.00 0.00
+ATOM 420 HW2 SOL 121 5.300 15.170 8.480 1.00 0.00
+ATOM 421 OW SOL 122 13.870 9.280 16.590 1.00 0.00
+ATOM 422 HW1 SOL 122 14.090 10.230 16.490 1.00 0.00
+ATOM 423 HW2 SOL 122 13.820 8.990 15.660 1.00 0.00
+ATOM 424 OW SOL 123 8.280 5.780 3.840 1.00 0.00
+ATOM 425 HW1 SOL 123 8.350 5.060 3.190 1.00 0.00
+ATOM 426 HW2 SOL 123 7.480 6.250 3.530 1.00 0.00
+ATOM 427 OW SOL 124 16.370 6.050 11.770 1.00 0.00
+ATOM 428 HW1 SOL 124 16.320 5.430 12.510 1.00 0.00
+ATOM 429 HW2 SOL 124 17.240 5.850 11.400 1.00 0.00
+ATOM 430 OW SOL 125 7.300 4.460 12.560 1.00 0.00
+ATOM 431 HW1 SOL 125 6.640 3.780 12.350 1.00 0.00
+ATOM 432 HW2 SOL 125 7.150 5.100 11.830 1.00 0.00
+ATOM 433 OW SOL 126 9.030 16.870 14.910 1.00 0.00
+ATOM 434 HW1 SOL 126 8.920 16.360 14.100 1.00 0.00
+ATOM 435 HW2 SOL 126 8.960 17.780 14.610 1.00 0.00
+ATOM 436 OW SOL 127 4.580 5.030 1.750 1.00 0.00
+ATOM 437 HW1 SOL 127 5.260 5.650 2.070 1.00 0.00
+ATOM 438 HW2 SOL 127 3.930 5.640 1.360 1.00 0.00
+ATOM 439 OW SOL 128 13.090 8.450 3.100 1.00 0.00
+ATOM 440 HW1 SOL 128 12.310 8.100 3.550 1.00 0.00
+ATOM 441 HW2 SOL 128 12.880 8.300 2.160 1.00 0.00
+ATOM 442 OW SOL 129 17.800 17.410 11.580 1.00 0.00
+ATOM 443 HW1 SOL 129 18.410 17.620 10.850 1.00 0.00
+ATOM 444 HW2 SOL 129 17.490 16.520 11.330 1.00 0.00
+ATOM 445 OW SOL 130 0.860 11.670 10.340 1.00 0.00
+ATOM 446 HW1 SOL 130 0.820 12.130 11.210 1.00 0.00
+ATOM 447 HW2 SOL 130 0.250 12.200 9.820 1.00 0.00
+ATOM 448 OW SOL 131 6.810 16.580 17.370 1.00 0.00
+ATOM 449 HW1 SOL 131 6.240 17.370 17.370 1.00 0.00
+ATOM 450 HW2 SOL 131 7.480 16.810 16.720 1.00 0.00
+ATOM 451 OW SOL 132 8.870 1.110 1.670 1.00 0.00
+ATOM 452 HW1 SOL 132 9.050 0.760 0.780 1.00 0.00
+ATOM 453 HW2 SOL 132 9.250 0.440 2.250 1.00 0.00
+ATOM 454 OW SOL 133 17.360 1.700 5.020 1.00 0.00
+ATOM 455 HW1 SOL 133 18.020 1.650 4.290 1.00 0.00
+ATOM 456 HW2 SOL 133 17.400 0.810 5.380 1.00 0.00
+ATOM 457 OW SOL 134 13.890 15.670 5.000 1.00 0.00
+ATOM 458 HW1 SOL 134 14.520 16.030 4.350 1.00 0.00
+ATOM 459 HW2 SOL 134 13.400 16.470 5.280 1.00 0.00
+ATOM 460 OW SOL 135 1.660 17.800 18.410 1.00 0.00
+ATOM 461 HW1 SOL 135 1.230 17.190 19.030 1.00 0.00
+ATOM 462 HW2 SOL 135 2.250 18.300 19.000 1.00 0.00
+ATOM 463 OW SOL 136 12.770 9.290 6.770 1.00 0.00
+ATOM 464 HW1 SOL 136 13.530 8.680 6.860 1.00 0.00
+ATOM 465 HW2 SOL 136 13.140 9.980 6.190 1.00 0.00
+ATOM 466 OW SOL 137 8.220 12.620 14.190 1.00 0.00
+ATOM 467 HW1 SOL 137 7.890 13.110 14.960 1.00 0.00
+ATOM 468 HW2 SOL 137 7.510 12.760 13.550 1.00 0.00
+ATOM 469 OW SOL 138 6.660 16.150 1.640 1.00 0.00
+ATOM 470 HW1 SOL 138 6.760 16.210 0.680 1.00 0.00
+ATOM 471 HW2 SOL 138 5.980 15.450 1.720 1.00 0.00
+ATOM 472 OW SOL 139 16.550 17.460 14.090 1.00 0.00
+ATOM 473 HW1 SOL 139 16.910 17.440 13.180 1.00 0.00
+ATOM 474 HW2 SOL 139 16.260 18.390 14.180 1.00 0.00
+ATOM 475 OW SOL 140 3.000 3.270 7.260 1.00 0.00
+ATOM 476 HW1 SOL 140 2.090 3.540 7.020 1.00 0.00
+ATOM 477 HW2 SOL 140 2.950 3.250 8.230 1.00 0.00
+ATOM 478 OW SOL 141 11.950 15.880 0.580 1.00 0.00
+ATOM 479 HW1 SOL 141 12.000 14.960 0.910 1.00 0.00
+ATOM 480 HW2 SOL 141 11.440 15.730 -0.240 1.00 0.00
+ATOM 481 OW SOL 142 9.280 9.230 3.070 1.00 0.00
+ATOM 482 HW1 SOL 142 9.800 9.430 2.270 1.00 0.00
+ATOM 483 HW2 SOL 142 9.780 8.500 3.470 1.00 0.00
+ATOM 484 OW SOL 143 14.730 16.030 0.720 1.00 0.00
+ATOM 485 HW1 SOL 143 13.810 16.110 1.020 1.00 0.00
+ATOM 486 HW2 SOL 143 14.550 15.820 -0.220 1.00 0.00
+ATOM 487 OW SOL 144 3.160 12.950 15.010 1.00 0.00
+ATOM 488 HW1 SOL 144 3.330 13.640 14.340 1.00 0.00
+ATOM 489 HW2 SOL 144 2.290 13.220 15.370 1.00 0.00
+ATOM 490 OW SOL 145 16.200 12.950 12.960 1.00 0.00
+ATOM 491 HW1 SOL 145 17.180 12.900 13.000 1.00 0.00
+ATOM 492 HW2 SOL 145 15.970 12.870 13.890 1.00 0.00
+ATOM 493 OW SOL 146 10.700 11.190 7.270 1.00 0.00
+ATOM 494 HW1 SOL 146 9.930 10.670 7.580 1.00 0.00
+ATOM 495 HW2 SOL 146 11.310 10.490 6.980 1.00 0.00
+ATOM 496 OW SOL 147 10.240 2.540 9.600 1.00 0.00
+ATOM 497 HW1 SOL 147 9.980 1.990 8.830 1.00 0.00
+ATOM 498 HW2 SOL 147 10.240 1.850 10.290 1.00 0.00
+ATOM 499 OW SOL 148 6.100 14.790 4.810 1.00 0.00
+ATOM 500 HW1 SOL 148 6.570 14.350 4.080 1.00 0.00
+ATOM 501 HW2 SOL 148 5.290 15.090 4.380 1.00 0.00
+ATOM 502 OW SOL 149 17.100 4.040 13.730 1.00 0.00
+ATOM 503 HW1 SOL 149 17.870 4.630 13.760 1.00 0.00
+ATOM 504 HW2 SOL 149 17.440 3.310 13.160 1.00 0.00
+ATOM 505 OW SOL 150 0.840 9.550 17.620 1.00 0.00
+ATOM 506 HW1 SOL 150 0.760 10.500 17.700 1.00 0.00
+ATOM 507 HW2 SOL 150 1.800 9.420 17.710 1.00 0.00
+ATOM 508 OW SOL 151 6.540 2.030 15.040 1.00 0.00
+ATOM 509 HW1 SOL 151 7.260 1.450 14.740 1.00 0.00
+ATOM 510 HW2 SOL 151 6.790 2.220 15.960 1.00 0.00
+ATOM 511 OW SOL 152 0.250 3.190 24.740 1.00 0.00
+ATOM 512 HW1 SOL 152 0.040 3.770 25.480 1.00 0.00
+ATOM 513 HW2 SOL 152 0.670 3.800 24.110 1.00 0.00
+ATOM 514 OW SOL 153 14.210 8.420 14.030 1.00 0.00
+ATOM 515 HW1 SOL 153 13.480 8.820 13.500 1.00 0.00
+ATOM 516 HW2 SOL 153 14.990 8.620 13.490 1.00 0.00
+ATOM 517 OW SOL 154 0.640 2.150 4.030 1.00 0.00
+ATOM 518 HW1 SOL 154 0.910 2.740 3.310 1.00 0.00
+ATOM 519 HW2 SOL 154 1.460 1.670 4.210 1.00 0.00
+ATOM 520 OW SOL 155 11.970 13.320 1.400 1.00 0.00
+ATOM 521 HW1 SOL 155 11.080 12.960 1.360 1.00 0.00
+ATOM 522 HW2 SOL 155 12.190 13.240 2.350 1.00 0.00
+ATOM 523 OW SOL 156 6.020 8.310 14.280 1.00 0.00
+ATOM 524 HW1 SOL 156 6.560 9.110 14.300 1.00 0.00
+ATOM 525 HW2 SOL 156 6.690 7.600 14.310 1.00 0.00
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+ATOM 527 HW1 SOL 157 15.100 18.490 8.930 1.00 0.00
+ATOM 528 HW2 SOL 157 15.660 17.580 9.980 1.00 0.00
+ATOM 529 OW SOL 158 7.080 5.540 17.080 1.00 0.00
+ATOM 530 HW1 SOL 158 7.610 6.200 17.560 1.00 0.00
+ATOM 531 HW2 SOL 158 7.570 4.720 17.230 1.00 0.00
+ATOM 532 OW SOL 159 14.860 11.830 16.270 1.00 0.00
+ATOM 533 HW1 SOL 159 14.660 12.020 17.210 1.00 0.00
+ATOM 534 HW2 SOL 159 15.790 12.070 16.200 1.00 0.00
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+ATOM 536 HW1 SOL 160 2.850 17.690 15.500 1.00 0.00
+ATOM 537 HW2 SOL 160 3.650 16.440 15.230 1.00 0.00
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+ATOM 539 HW1 SOL 161 16.470 7.890 12.140 1.00 0.00
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+ATOM 542 HW1 SOL 162 12.770 2.550 4.450 1.00 0.00
+ATOM 543 HW2 SOL 162 12.450 3.750 5.320 1.00 0.00
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+ATOM 545 HW1 SOL 163 6.230 8.190 6.620 1.00 0.00
+ATOM 546 HW2 SOL 163 5.150 7.300 6.060 1.00 0.00
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+ATOM 548 HW1 SOL 164 17.470 3.610 15.440 1.00 0.00
+ATOM 549 HW2 SOL 164 16.930 3.030 16.720 1.00 0.00
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+ATOM 551 HW1 SOL 165 17.370 10.180 15.210 1.00 0.00
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+ATOM 555 HW2 SOL 166 7.700 14.290 0.070 1.00 0.00
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+ATOM 557 HW1 SOL 167 6.380 18.740 9.150 1.00 0.00
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+ATOM 560 HW1 SOL 168 13.340 18.320 17.040 1.00 0.00
+ATOM 561 HW2 SOL 168 14.770 17.800 17.110 1.00 0.00
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+ATOM 563 HW1 SOL 169 9.110 8.980 8.910 1.00 0.00
+ATOM 564 HW2 SOL 169 8.240 10.190 9.250 1.00 0.00
+ATOM 565 OW SOL 170 10.780 9.720 0.860 1.00 0.00
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+ATOM 567 HW2 SOL 170 11.560 9.170 0.630 1.00 0.00
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+ATOM 594 HW2 SOL 179 13.810 2.770 11.720 1.00 0.00
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+ATOM 612 HW2 SOL 185 16.150 3.120 8.380 1.00 0.00
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+ATOM 657 HW2 SOL 200 8.780 2.660 20.330 1.00 0.00
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+ATOM 699 HW2 SOL 214 18.470 7.360 21.670 1.00 0.00
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+ATOM 702 HW2 SOL 215 4.760 13.800 19.440 1.00 0.00
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+ATOM 705 HW2 SOL 216 14.730 5.310 19.680 1.00 0.00
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+ATOM 707 HW1 SOL 217 5.700 2.130 21.270 1.00 0.00
+ATOM 708 HW2 SOL 217 5.290 3.550 21.520 1.00 0.00
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+ATOM 711 HW2 SOL 218 7.870 10.160 22.050 1.00 0.00
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+ATOM 713 HW1 SOL 219 3.280 11.770 23.200 1.00 0.00
+ATOM 714 HW2 SOL 219 3.550 10.360 22.680 1.00 0.00
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+ATOM 717 HW2 SOL 220 11.680 13.920 22.720 1.00 0.00
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+ATOM 719 HW1 SOL 221 15.700 6.590 24.120 1.00 0.00
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+ATOM 722 HW1 SOL 222 12.080 4.440 21.730 1.00 0.00
+ATOM 723 HW2 SOL 222 11.600 5.870 21.700 1.00 0.00
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+ATOM 725 HW1 SOL 223 16.560 3.160 22.730 1.00 0.00
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+ATOM 746 HW1 SOL 230 9.580 0.800 19.090 1.00 0.00
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+ATOM 1041 HW2 SOL 328 10.370 21.150 23.280 1.00 0.00
+ATOM 1042 OW SOL 329 5.270 21.120 21.980 1.00 0.00
+ATOM 1043 HW1 SOL 329 5.840 20.770 21.260 1.00 0.00
+ATOM 1044 HW2 SOL 329 4.610 21.610 21.440 1.00 0.00
+ATOM 1045 OW SOL 330 11.740 23.980 21.530 1.00 0.00
+ATOM 1046 HW1 SOL 330 11.850 23.070 21.860 1.00 0.00
+ATOM 1047 HW2 SOL 330 11.600 24.470 22.350 1.00 0.00
+ATOM 1048 OW SOL 331 16.030 22.250 22.340 1.00 0.00
+ATOM 1049 HW1 SOL 331 16.500 21.540 22.820 1.00 0.00
+ATOM 1050 HW2 SOL 331 15.540 22.670 23.060 1.00 0.00
+ATOM 1051 OW SOL 332 15.180 21.410 19.860 1.00 0.00
+ATOM 1052 HW1 SOL 332 14.590 20.690 20.140 1.00 0.00
+ATOM 1053 HW2 SOL 332 15.510 21.740 20.720 1.00 0.00
+ATOM 1054 OW SOL 333 9.040 19.480 19.930 1.00 0.00
+ATOM 1055 HW1 SOL 333 9.470 19.490 19.060 1.00 0.00
+ATOM 1056 HW2 SOL 333 9.680 18.940 20.440 1.00 0.00
+ATOM 1057 OW SOL 334 17.290 20.160 23.530 1.00 0.00
+ATOM 1058 HW1 SOL 334 18.030 20.040 22.910 1.00 0.00
+ATOM 1059 HW2 SOL 334 17.190 19.280 23.930 1.00 0.00
+ATOM 1060 OW SOL 335 1.060 21.770 18.950 1.00 0.00
+ATOM 1061 HW1 SOL 335 0.100 21.800 18.800 1.00 0.00
+ATOM 1062 HW2 SOL 335 1.310 22.590 18.460 1.00 0.00
+ATOM 1063 OW SOL 336 0.690 20.780 21.820 1.00 0.00
+ATOM 1064 HW1 SOL 336 0.530 21.150 20.950 1.00 0.00
+ATOM 1065 HW2 SOL 336 1.550 20.340 21.710 1.00 0.00
+ATOM 1066 OW SOL 337 12.130 21.580 22.950 1.00 0.00
+ATOM 1067 HW1 SOL 337 12.730 20.810 22.930 1.00 0.00
+ATOM 1068 HW2 SOL 337 12.560 22.120 23.650 1.00 0.00
+ATOM 1069 OW SOL 338 4.190 23.080 23.670 1.00 0.00
+ATOM 1070 HW1 SOL 338 4.690 22.360 23.250 1.00 0.00
+ATOM 1071 HW2 SOL 338 3.980 22.720 24.550 1.00 0.00
+ATOM 1072 OW SOL 339 13.580 19.160 20.290 1.00 0.00
+ATOM 1073 HW1 SOL 339 13.780 18.800 19.410 1.00 0.00
+ATOM 1074 HW2 SOL 339 12.690 18.800 20.460 1.00 0.00
+ATOM 1075 OW SOL 340 13.230 23.090 0.040 1.00 0.00
+ATOM 1076 HW1 SOL 340 12.340 23.470 0.140 1.00 0.00
+ATOM 1077 HW2 SOL 340 13.450 22.760 0.920 1.00 0.00
+ATOM 1078 OW SOL 341 20.610 6.100 1.260 1.00 0.00
+ATOM 1079 HW1 SOL 341 19.800 5.910 1.750 1.00 0.00
+ATOM 1080 HW2 SOL 341 20.610 5.390 0.610 1.00 0.00
+ATOM 1081 OW SOL 342 21.000 2.980 9.870 1.00 0.00
+ATOM 1082 HW1 SOL 342 21.180 2.540 10.720 1.00 0.00
+ATOM 1083 HW2 SOL 342 20.300 2.420 9.480 1.00 0.00
+ATOM 1084 OW SOL 343 18.660 3.810 6.450 1.00 0.00
+ATOM 1085 HW1 SOL 343 17.770 4.090 6.750 1.00 0.00
+ATOM 1086 HW2 SOL 343 18.430 3.180 5.740 1.00 0.00
+ATOM 1087 OW SOL 344 0.680 9.680 6.670 1.00 0.00
+ATOM 1088 HW1 SOL 344 1.350 9.760 7.360 1.00 0.00
+ATOM 1089 HW2 SOL 344 -0.070 10.190 7.030 1.00 0.00
+ATOM 1090 OW SOL 345 21.810 14.620 10.590 1.00 0.00
+ATOM 1091 HW1 SOL 345 21.230 13.990 10.130 1.00 0.00
+ATOM 1092 HW2 SOL 345 22.430 14.900 9.900 1.00 0.00
+ATOM 1093 OW SOL 346 23.180 4.420 14.930 1.00 0.00
+ATOM 1094 HW1 SOL 346 23.840 3.720 14.840 1.00 0.00
+ATOM 1095 HW2 SOL 346 22.350 3.900 14.950 1.00 0.00
+ATOM 1096 OW SOL 347 21.170 16.910 5.070 1.00 0.00
+ATOM 1097 HW1 SOL 347 21.100 17.800 5.460 1.00 0.00
+ATOM 1098 HW2 SOL 347 21.710 17.070 4.290 1.00 0.00
+ATOM 1099 OW SOL 348 20.780 14.280 4.990 1.00 0.00
+ATOM 1100 HW1 SOL 348 20.860 15.250 5.120 1.00 0.00
+ATOM 1101 HW2 SOL 348 20.300 13.990 5.780 1.00 0.00
+ATOM 1102 OW SOL 349 21.300 10.940 8.850 1.00 0.00
+ATOM 1103 HW1 SOL 349 21.280 10.050 9.240 1.00 0.00
+ATOM 1104 HW2 SOL 349 20.730 11.460 9.440 1.00 0.00
+ATOM 1105 OW SOL 350 19.800 6.490 5.720 1.00 0.00
+ATOM 1106 HW1 SOL 350 19.450 5.620 5.950 1.00 0.00
+ATOM 1107 HW2 SOL 350 19.700 6.990 6.550 1.00 0.00
+ATOM 1108 OW SOL 351 19.830 7.410 15.720 1.00 0.00
+ATOM 1109 HW1 SOL 351 20.720 7.790 15.770 1.00 0.00
+ATOM 1110 HW2 SOL 351 19.260 8.200 15.750 1.00 0.00
+ATOM 1111 OW SOL 352 20.480 9.620 12.860 1.00 0.00
+ATOM 1112 HW1 SOL 352 21.370 9.250 12.710 1.00 0.00
+ATOM 1113 HW2 SOL 352 19.960 9.180 12.180 1.00 0.00
+ATOM 1114 OW SOL 353 21.400 2.330 17.690 1.00 0.00
+ATOM 1115 HW1 SOL 353 21.970 3.120 17.690 1.00 0.00
+ATOM 1116 HW2 SOL 353 20.730 2.580 18.350 1.00 0.00
+ATOM 1117 OW SOL 354 19.450 8.090 7.920 1.00 0.00
+ATOM 1118 HW1 SOL 354 20.290 8.130 8.420 1.00 0.00
+ATOM 1119 HW2 SOL 354 19.080 8.970 8.100 1.00 0.00
+ATOM 1120 OW SOL 355 19.940 18.690 15.790 1.00 0.00
+ATOM 1121 HW1 SOL 355 19.970 18.490 16.750 1.00 0.00
+ATOM 1122 HW2 SOL 355 19.090 18.340 15.540 1.00 0.00
+ATOM 1123 OW SOL 356 2.400 3.430 2.270 1.00 0.00
+ATOM 1124 HW1 SOL 356 3.130 4.050 2.090 1.00 0.00
+ATOM 1125 HW2 SOL 356 2.830 2.590 2.070 1.00 0.00
+ATOM 1126 OW SOL 357 22.180 18.140 8.700 1.00 0.00
+ATOM 1127 HW1 SOL 357 22.650 17.280 8.680 1.00 0.00
+ATOM 1128 HW2 SOL 357 22.900 18.770 8.830 1.00 0.00
+ATOM 1129 OW SOL 358 21.670 9.490 2.790 1.00 0.00
+ATOM 1130 HW1 SOL 358 22.310 9.850 2.160 1.00 0.00
+ATOM 1131 HW2 SOL 358 21.980 8.580 2.930 1.00 0.00
+ATOM 1132 OW SOL 359 23.470 12.630 17.300 1.00 0.00
+ATOM 1133 HW1 SOL 359 23.050 12.720 16.420 1.00 0.00
+ATOM 1134 HW2 SOL 359 22.700 12.740 17.880 1.00 0.00
+ATOM 1135 OW SOL 360 20.790 3.170 14.710 1.00 0.00
+ATOM 1136 HW1 SOL 360 20.060 3.810 14.600 1.00 0.00
+ATOM 1137 HW2 SOL 360 20.450 2.590 15.400 1.00 0.00
+ATOM 1138 OW SOL 361 23.130 17.200 3.110 1.00 0.00
+ATOM 1139 HW1 SOL 361 23.520 17.800 3.790 1.00 0.00
+ATOM 1140 HW2 SOL 361 23.920 16.860 2.660 1.00 0.00
+ATOM 1141 OW SOL 362 21.210 17.880 12.270 1.00 0.00
+ATOM 1142 HW1 SOL 362 21.660 17.120 12.670 1.00 0.00
+ATOM 1143 HW2 SOL 362 21.040 17.580 11.370 1.00 0.00
+ATOM 1144 OW SOL 363 22.340 6.960 4.640 1.00 0.00
+ATOM 1145 HW1 SOL 363 22.620 6.030 4.700 1.00 0.00
+ATOM 1146 HW2 SOL 363 21.440 6.910 4.980 1.00 0.00
+ATOM 1147 OW SOL 364 24.030 0.860 1.500 1.00 0.00
+ATOM 1148 HW1 SOL 364 24.910 0.700 1.860 1.00 0.00
+ATOM 1149 HW2 SOL 364 24.220 1.420 0.730 1.00 0.00
+ATOM 1150 OW SOL 365 23.720 0.770 5.670 1.00 0.00
+ATOM 1151 HW1 SOL 365 23.460 -0.060 5.230 1.00 0.00
+ATOM 1152 HW2 SOL 365 24.290 1.210 5.020 1.00 0.00
+ATOM 1153 OW SOL 366 21.380 0.500 1.930 1.00 0.00
+ATOM 1154 HW1 SOL 366 22.310 0.750 1.740 1.00 0.00
+ATOM 1155 HW2 SOL 366 21.500 -0.210 2.560 1.00 0.00
+ATOM 1156 OW SOL 367 23.460 11.410 7.310 1.00 0.00
+ATOM 1157 HW1 SOL 367 22.740 11.250 7.950 1.00 0.00
+ATOM 1158 HW2 SOL 367 22.970 11.360 6.470 1.00 0.00
+ATOM 1159 OW SOL 368 19.390 5.530 13.810 1.00 0.00
+ATOM 1160 HW1 SOL 368 20.320 5.610 13.520 1.00 0.00
+ATOM 1161 HW2 SOL 368 19.360 6.240 14.490 1.00 0.00
+ATOM 1162 OW SOL 369 24.320 2.130 11.640 1.00 0.00
+ATOM 1163 HW1 SOL 369 24.480 1.240 11.280 1.00 0.00
+ATOM 1164 HW2 SOL 369 23.350 2.150 11.710 1.00 0.00
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+ATOM 1166 HW1 SOL 370 23.540 8.290 13.240 1.00 0.00
+ATOM 1167 HW2 SOL 370 22.470 7.380 12.690 1.00 0.00
+ATOM 1168 OW SOL 371 19.410 15.600 13.580 1.00 0.00
+ATOM 1169 HW1 SOL 371 19.140 16.380 13.070 1.00 0.00
+ATOM 1170 HW2 SOL 371 20.380 15.620 13.490 1.00 0.00
+ATOM 1171 OW SOL 372 21.990 11.190 5.020 1.00 0.00
+ATOM 1172 HW1 SOL 372 21.930 11.860 4.320 1.00 0.00
+ATOM 1173 HW2 SOL 372 21.980 10.370 4.490 1.00 0.00
+ATOM 1174 OW SOL 373 24.180 5.750 8.810 1.00 0.00
+ATOM 1175 HW1 SOL 373 24.200 6.270 7.980 1.00 0.00
+ATOM 1176 HW2 SOL 373 25.100 5.780 9.080 1.00 0.00
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+ATOM 1178 HW1 SOL 374 22.030 14.960 12.210 1.00 0.00
+ATOM 1179 HW2 SOL 374 23.060 15.470 13.200 1.00 0.00
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+ATOM 1181 HW1 SOL 375 23.470 7.860 15.550 1.00 0.00
+ATOM 1182 HW2 SOL 375 22.880 6.490 15.730 1.00 0.00
+ATOM 1183 OW SOL 376 23.450 0.640 17.010 1.00 0.00
+ATOM 1184 HW1 SOL 376 23.480 0.610 16.050 1.00 0.00
+ATOM 1185 HW2 SOL 376 22.700 1.220 17.190 1.00 0.00
+ATOM 1186 OW SOL 377 24.120 9.000 10.250 1.00 0.00
+ATOM 1187 HW1 SOL 377 24.680 9.770 10.430 1.00 0.00
+ATOM 1188 HW2 SOL 377 23.750 8.780 11.120 1.00 0.00
+ATOM 1189 OW SOL 378 21.650 2.040 12.350 1.00 0.00
+ATOM 1190 HW1 SOL 378 21.300 2.470 13.150 1.00 0.00
+ATOM 1191 HW2 SOL 378 21.670 1.100 12.620 1.00 0.00
+ATOM 1192 OW SOL 379 18.880 13.040 12.820 1.00 0.00
+ATOM 1193 HW1 SOL 379 19.350 12.500 13.480 1.00 0.00
+ATOM 1194 HW2 SOL 379 19.100 13.950 13.090 1.00 0.00
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+ATOM 1196 HW1 SOL 380 21.560 1.480 6.550 1.00 0.00
+ATOM 1197 HW2 SOL 380 21.730 -0.000 6.700 1.00 0.00
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+ATOM 1199 HW1 SOL 381 23.040 9.840 17.920 1.00 0.00
+ATOM 1200 HW2 SOL 381 22.420 8.520 17.590 1.00 0.00
+ATOM 1201 OW SOL 382 21.630 8.150 9.480 1.00 0.00
+ATOM 1202 HW1 SOL 382 22.570 8.430 9.550 1.00 0.00
+ATOM 1203 HW2 SOL 382 21.700 7.220 9.760 1.00 0.00
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+ATOM 1205 HW1 SOL 383 21.670 4.520 10.000 1.00 0.00
+ATOM 1206 HW2 SOL 383 22.770 5.510 9.680 1.00 0.00
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+ATOM 1208 HW1 SOL 384 23.060 4.850 18.770 1.00 0.00
+ATOM 1209 HW2 SOL 384 23.710 4.930 17.400 1.00 0.00
+ATOM 1210 OW SOL 385 18.920 13.030 1.830 1.00 0.00
+ATOM 1211 HW1 SOL 385 18.030 13.210 1.470 1.00 0.00
+ATOM 1212 HW2 SOL 385 18.800 12.140 2.210 1.00 0.00
+ATOM 1213 OW SOL 386 19.540 17.830 9.470 1.00 0.00
+ATOM 1214 HW1 SOL 386 19.240 17.040 8.970 1.00 0.00
+ATOM 1215 HW2 SOL 386 20.450 17.940 9.120 1.00 0.00
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+ATOM 1217 HW1 SOL 387 24.460 16.490 9.330 1.00 0.00
+ATOM 1218 HW2 SOL 387 24.320 15.480 8.240 1.00 0.00
+ATOM 1219 OW SOL 388 18.970 5.570 11.000 1.00 0.00
+ATOM 1220 HW1 SOL 388 19.830 5.360 10.600 1.00 0.00
+ATOM 1221 HW2 SOL 388 19.180 5.540 11.950 1.00 0.00
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+ATOM 1223 HW1 SOL 389 21.210 5.170 17.310 1.00 0.00
+ATOM 1224 HW2 SOL 389 20.070 6.060 16.840 1.00 0.00
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+ATOM 1226 HW1 SOL 390 1.860 5.050 3.220 1.00 0.00
+ATOM 1227 HW2 SOL 390 0.650 5.770 3.790 1.00 0.00
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+ATOM 1229 HW1 SOL 391 20.680 16.090 17.870 1.00 0.00
+ATOM 1230 HW2 SOL 391 21.070 14.640 17.700 1.00 0.00
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+ATOM 1232 HW1 SOL 392 0.410 3.780 12.170 1.00 0.00
+ATOM 1233 HW2 SOL 392 1.370 4.900 12.560 1.00 0.00
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+ATOM 1235 HW1 SOL 393 23.990 5.860 1.330 1.00 0.00
+ATOM 1236 HW2 SOL 393 22.730 5.300 1.950 1.00 0.00
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+ATOM 1238 HW1 SOL 394 20.030 10.950 15.600 1.00 0.00
+ATOM 1239 HW2 SOL 394 20.210 10.760 14.100 1.00 0.00
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+ATOM 1241 HW1 SOL 395 19.280 12.750 11.100 1.00 0.00
+ATOM 1242 HW2 SOL 395 18.810 12.060 9.830 1.00 0.00
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+ATOM 1244 HW1 SOL 396 19.550 17.280 18.890 1.00 0.00
+ATOM 1245 HW2 SOL 396 20.480 18.460 19.090 1.00 0.00
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+ATOM 1247 HW1 SOL 397 0.440 16.400 0.550 1.00 0.00
+ATOM 1248 HW2 SOL 397 0.260 15.270 1.500 1.00 0.00
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+ATOM 1253 HW1 SOL 399 2.620 9.540 13.160 1.00 0.00
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+ATOM 1259 HW1 SOL 401 24.580 14.540 4.330 1.00 0.00
+ATOM 1260 HW2 SOL 401 23.650 15.600 4.850 1.00 0.00
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+ATOM 1269 HW2 SOL 404 19.680 3.360 24.170 1.00 0.00
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+ATOM 1299 HW2 SOL 414 0.250 14.560 15.850 1.00 0.00
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+ATOM 1304 HW1 SOL 416 22.550 5.220 13.400 1.00 0.00
+ATOM 1305 HW2 SOL 416 22.070 5.500 11.970 1.00 0.00
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+ATOM 1307 HW1 SOL 417 1.930 16.320 6.640 1.00 0.00
+ATOM 1308 HW2 SOL 417 0.650 15.570 6.380 1.00 0.00
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+ATOM 1313 HW1 SOL 419 0.310 16.540 13.690 1.00 0.00
+ATOM 1314 HW2 SOL 419 0.430 16.020 12.290 1.00 0.00
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+ATOM 1316 HW1 SOL 420 20.020 10.400 3.120 1.00 0.00
+ATOM 1317 HW2 SOL 420 18.760 9.660 3.480 1.00 0.00
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+ATOM 1319 HW1 SOL 421 2.460 15.850 3.160 1.00 0.00
+ATOM 1320 HW2 SOL 421 2.350 17.030 4.090 1.00 0.00
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+ATOM 1322 HW1 SOL 422 19.890 6.210 20.480 1.00 0.00
+ATOM 1323 HW2 SOL 422 20.560 6.020 19.140 1.00 0.00
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+ATOM 1325 HW1 SOL 423 1.210 9.940 1.040 1.00 0.00
+ATOM 1326 HW2 SOL 423 -0.150 10.480 0.650 1.00 0.00
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+ATOM 1328 HW1 SOL 424 21.120 17.680 24.350 1.00 0.00
+ATOM 1329 HW2 SOL 424 21.630 17.160 23.020 1.00 0.00
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+ATOM 1332 HW2 SOL 425 20.320 14.110 24.720 1.00 0.00
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+ATOM 1334 HW1 SOL 426 18.900 14.960 19.990 1.00 0.00
+ATOM 1335 HW2 SOL 426 18.880 16.360 20.580 1.00 0.00
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+ATOM 1337 HW1 SOL 427 24.150 12.870 0.970 1.00 0.00
+ATOM 1338 HW2 SOL 427 24.340 14.040 0.020 1.00 0.00
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+ATOM 1340 HW1 SOL 428 24.670 8.180 21.040 1.00 0.00
+ATOM 1341 HW2 SOL 428 24.060 7.290 22.090 1.00 0.00
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+ATOM 1343 HW1 SOL 429 19.820 7.950 1.040 1.00 0.00
+ATOM 1344 HW2 SOL 429 19.340 9.290 1.560 1.00 0.00
+ATOM 1345 OW SOL 430 2.610 3.440 20.970 1.00 0.00
+ATOM 1346 HW1 SOL 430 3.360 4.040 20.800 1.00 0.00
+ATOM 1347 HW2 SOL 430 2.970 2.600 20.660 1.00 0.00
+ATOM 1348 OW SOL 431 21.780 9.540 21.090 1.00 0.00
+ATOM 1349 HW1 SOL 431 22.100 9.680 20.190 1.00 0.00
+ATOM 1350 HW2 SOL 431 21.310 8.700 21.010 1.00 0.00
+ATOM 1351 OW SOL 432 23.210 17.260 21.940 1.00 0.00
+ATOM 1352 HW1 SOL 432 23.600 17.970 22.490 1.00 0.00
+ATOM 1353 HW2 SOL 432 23.850 17.170 21.230 1.00 0.00
+ATOM 1354 OW SOL 433 22.790 7.010 23.270 1.00 0.00
+ATOM 1355 HW1 SOL 433 22.620 6.060 23.430 1.00 0.00
+ATOM 1356 HW2 SOL 433 21.910 7.390 23.350 1.00 0.00
+ATOM 1357 OW SOL 434 24.150 0.250 19.630 1.00 0.00
+ATOM 1358 HW1 SOL 434 24.850 0.770 20.060 1.00 0.00
+ATOM 1359 HW2 SOL 434 24.190 0.580 18.710 1.00 0.00
+ATOM 1360 OW SOL 435 23.630 0.550 23.350 1.00 0.00
+ATOM 1361 HW1 SOL 435 22.710 0.850 23.280 1.00 0.00
+ATOM 1362 HW2 SOL 435 24.090 1.160 22.750 1.00 0.00
+ATOM 1363 OW SOL 436 21.640 0.720 20.920 1.00 0.00
+ATOM 1364 HW1 SOL 436 22.230 1.120 20.270 1.00 0.00
+ATOM 1365 HW2 SOL 436 21.970 -0.180 20.950 1.00 0.00
+ATOM 1366 OW SOL 437 23.130 11.390 1.130 1.00 0.00
+ATOM 1367 HW1 SOL 437 22.480 11.920 1.640 1.00 0.00
+ATOM 1368 HW2 SOL 437 22.710 11.310 0.250 1.00 0.00
+ATOM 1369 OW SOL 438 22.270 11.140 23.400 1.00 0.00
+ATOM 1370 HW1 SOL 438 22.060 11.930 22.880 1.00 0.00
+ATOM 1371 HW2 SOL 438 22.200 10.450 22.720 1.00 0.00
+ATOM 1372 OW SOL 439 18.680 13.240 20.540 1.00 0.00
+ATOM 1373 HW1 SOL 439 17.770 13.360 20.180 1.00 0.00
+ATOM 1374 HW2 SOL 439 18.640 12.330 20.880 1.00 0.00
+ATOM 1375 OW SOL 440 19.380 18.360 2.640 1.00 0.00
+ATOM 1376 HW1 SOL 440 19.000 17.470 2.590 1.00 0.00
+ATOM 1377 HW2 SOL 440 20.140 18.310 2.040 1.00 0.00
+ATOM 1378 OW SOL 441 1.260 5.140 22.900 1.00 0.00
+ATOM 1379 HW1 SOL 441 1.840 4.660 22.290 1.00 0.00
+ATOM 1380 HW2 SOL 441 0.940 5.870 22.360 1.00 0.00
+ATOM 1381 OW SOL 442 23.270 5.150 20.380 1.00 0.00
+ATOM 1382 HW1 SOL 442 23.810 5.850 20.780 1.00 0.00
+ATOM 1383 HW2 SOL 442 22.360 5.490 20.490 1.00 0.00
+ATOM 1384 OW SOL 443 0.380 15.830 20.010 1.00 0.00
+ATOM 1385 HW1 SOL 443 -0.280 15.570 19.360 1.00 0.00
+ATOM 1386 HW2 SOL 443 0.550 15.000 20.490 1.00 0.00
+ATOM 1387 OW SOL 444 24.190 14.950 23.380 1.00 0.00
+ATOM 1388 HW1 SOL 444 24.810 14.650 22.710 1.00 0.00
+ATOM 1389 HW2 SOL 444 23.640 15.580 22.890 1.00 0.00
+ATOM 1390 OW SOL 445 21.210 13.310 21.480 1.00 0.00
+ATOM 1391 HW1 SOL 445 20.270 13.340 21.240 1.00 0.00
+ATOM 1392 HW2 SOL 445 21.190 13.740 22.360 1.00 0.00
+ATOM 1393 OW SOL 446 19.280 3.330 19.070 1.00 0.00
+ATOM 1394 HW1 SOL 446 18.320 3.370 19.060 1.00 0.00
+ATOM 1395 HW2 SOL 446 19.510 4.100 18.520 1.00 0.00
+ATOM 1396 OW SOL 447 19.410 2.150 21.790 1.00 0.00
+ATOM 1397 HW1 SOL 447 19.330 2.610 20.940 1.00 0.00
+ATOM 1398 HW2 SOL 447 20.120 1.520 21.610 1.00 0.00
+ATOM 1399 OW SOL 448 24.600 7.300 0.510 1.00 0.00
+ATOM 1400 HW1 SOL 448 24.890 8.230 0.460 1.00 0.00
+ATOM 1401 HW2 SOL 448 23.980 7.250 -0.240 1.00 0.00
+ATOM 1402 OW SOL 449 2.630 13.590 18.950 1.00 0.00
+ATOM 1403 HW1 SOL 449 2.030 13.420 19.700 1.00 0.00
+ATOM 1404 HW2 SOL 449 2.260 14.390 18.560 1.00 0.00
+ATOM 1405 OW SOL 450 2.300 9.750 2.510 1.00 0.00
+ATOM 1406 HW1 SOL 450 2.530 8.810 2.560 1.00 0.00
+ATOM 1407 HW2 SOL 450 2.400 10.030 3.440 1.00 0.00
+ATOM 1408 OW SOL 451 22.510 4.390 23.830 1.00 0.00
+ATOM 1409 HW1 SOL 451 23.050 3.810 23.280 1.00 0.00
+ATOM 1410 HW2 SOL 451 22.860 4.240 24.720 1.00 0.00
+ATOM 1411 OW SOL 452 1.060 13.430 21.280 1.00 0.00
+ATOM 1412 HW1 SOL 452 0.780 12.490 21.320 1.00 0.00
+ATOM 1413 HW2 SOL 452 1.580 13.490 22.100 1.00 0.00
+ATOM 1414 OW SOL 453 19.100 10.780 21.660 1.00 0.00
+ATOM 1415 HW1 SOL 453 20.060 10.720 21.600 1.00 0.00
+ATOM 1416 HW2 SOL 453 18.870 9.840 21.760 1.00 0.00
+ATOM 1417 OW SOL 454 2.070 16.150 22.570 1.00 0.00
+ATOM 1418 HW1 SOL 454 1.970 16.350 21.630 1.00 0.00
+ATOM 1419 HW2 SOL 454 2.170 17.040 22.950 1.00 0.00
+ATOM 1420 OW SOL 455 20.940 21.350 9.850 1.00 0.00
+ATOM 1421 HW1 SOL 455 21.170 21.020 10.740 1.00 0.00
+ATOM 1422 HW2 SOL 455 20.010 21.060 9.770 1.00 0.00
+ATOM 1423 OW SOL 456 18.650 22.090 6.490 1.00 0.00
+ATOM 1424 HW1 SOL 456 17.760 22.380 6.750 1.00 0.00
+ATOM 1425 HW2 SOL 456 18.470 21.600 5.680 1.00 0.00
+ATOM 1426 OW SOL 457 2.430 1.700 17.660 1.00 0.00
+ATOM 1427 HW1 SOL 457 1.750 2.160 18.200 1.00 0.00
+ATOM 1428 HW2 SOL 457 2.550 2.350 16.950 1.00 0.00
+ATOM 1429 OW SOL 458 23.070 22.760 15.050 1.00 0.00
+ATOM 1430 HW1 SOL 458 23.860 22.200 15.000 1.00 0.00
+ATOM 1431 HW2 SOL 458 22.350 22.110 15.020 1.00 0.00
+ATOM 1432 OW SOL 459 19.540 1.010 16.180 1.00 0.00
+ATOM 1433 HW1 SOL 459 20.110 1.420 16.860 1.00 0.00
+ATOM 1434 HW2 SOL 459 18.750 1.580 16.200 1.00 0.00
+ATOM 1435 OW SOL 460 21.780 20.780 18.110 1.00 0.00
+ATOM 1436 HW1 SOL 460 22.290 21.610 18.200 1.00 0.00
+ATOM 1437 HW2 SOL 460 20.900 21.060 18.430 1.00 0.00
+ATOM 1438 OW SOL 461 19.180 1.700 8.390 1.00 0.00
+ATOM 1439 HW1 SOL 461 19.780 1.210 7.780 1.00 0.00
+ATOM 1440 HW2 SOL 461 18.750 2.330 7.790 1.00 0.00
+ATOM 1441 OW SOL 462 3.270 22.260 1.410 1.00 0.00
+ATOM 1442 HW1 SOL 462 2.960 23.100 1.780 1.00 0.00
+ATOM 1443 HW2 SOL 462 2.450 21.940 0.970 1.00 0.00
+ATOM 1444 OW SOL 463 24.310 20.240 8.880 1.00 0.00
+ATOM 1445 HW1 SOL 463 23.980 20.830 9.580 1.00 0.00
+ATOM 1446 HW2 SOL 463 24.420 20.850 8.130 1.00 0.00
+ATOM 1447 OW SOL 464 20.720 21.250 14.940 1.00 0.00
+ATOM 1448 HW1 SOL 464 19.950 21.760 15.200 1.00 0.00
+ATOM 1449 HW2 SOL 464 20.530 20.380 15.350 1.00 0.00
+ATOM 1450 OW SOL 465 24.180 19.920 1.540 1.00 0.00
+ATOM 1451 HW1 SOL 465 24.820 19.360 2.010 1.00 0.00
+ATOM 1452 HW2 SOL 465 24.450 19.810 0.620 1.00 0.00
+ATOM 1453 OW SOL 466 23.850 18.880 5.020 1.00 0.00
+ATOM 1454 HW1 SOL 466 23.060 19.110 5.540 1.00 0.00
+ATOM 1455 HW2 SOL 466 24.330 19.720 4.960 1.00 0.00
+ATOM 1456 OW SOL 467 21.740 18.550 1.190 1.00 0.00
+ATOM 1457 HW1 SOL 467 22.310 19.330 1.270 1.00 0.00
+ATOM 1458 HW2 SOL 467 22.160 17.970 1.860 1.00 0.00
+ATOM 1459 OW SOL 468 19.290 24.190 13.880 1.00 0.00
+ATOM 1460 HW1 SOL 468 20.250 24.220 13.700 1.00 0.00
+ATOM 1461 HW2 SOL 468 19.210 24.800 14.640 1.00 0.00
+ATOM 1462 OW SOL 469 24.200 21.040 11.650 1.00 0.00
+ATOM 1463 HW1 SOL 469 24.600 20.250 12.020 1.00 0.00
+ATOM 1464 HW2 SOL 469 23.270 20.960 11.940 1.00 0.00
+ATOM 1465 OW SOL 470 23.920 24.080 8.650 1.00 0.00
+ATOM 1466 HW1 SOL 470 24.030 24.790 8.000 1.00 0.00
+ATOM 1467 HW2 SOL 470 24.710 24.210 9.180 1.00 0.00
+ATOM 1468 OW SOL 471 23.660 19.340 16.910 1.00 0.00
+ATOM 1469 HW1 SOL 471 23.180 18.600 16.510 1.00 0.00
+ATOM 1470 HW2 SOL 471 22.920 19.870 17.280 1.00 0.00
+ATOM 1471 OW SOL 472 21.630 20.550 12.410 1.00 0.00
+ATOM 1472 HW1 SOL 472 21.240 20.850 13.260 1.00 0.00
+ATOM 1473 HW2 SOL 472 21.430 19.590 12.440 1.00 0.00
+ATOM 1474 OW SOL 473 21.560 19.380 6.320 1.00 0.00
+ATOM 1475 HW1 SOL 473 21.330 20.300 6.560 1.00 0.00
+ATOM 1476 HW2 SOL 473 21.620 18.950 7.200 1.00 0.00
+ATOM 1477 OW SOL 474 21.810 23.830 10.360 1.00 0.00
+ATOM 1478 HW1 SOL 474 21.550 22.930 10.090 1.00 0.00
+ATOM 1479 HW2 SOL 474 22.530 24.010 9.720 1.00 0.00
+ATOM 1480 OW SOL 475 23.480 22.860 18.260 1.00 0.00
+ATOM 1481 HW1 SOL 475 23.600 23.600 18.880 1.00 0.00
+ATOM 1482 HW2 SOL 475 23.660 23.300 17.410 1.00 0.00
+ATOM 1483 OW SOL 476 19.060 24.090 11.090 1.00 0.00
+ATOM 1484 HW1 SOL 476 19.960 24.090 10.720 1.00 0.00
+ATOM 1485 HW2 SOL 476 19.250 24.040 12.050 1.00 0.00
+ATOM 1486 OW SOL 477 20.530 23.510 17.240 1.00 0.00
+ATOM 1487 HW1 SOL 477 21.310 23.360 16.690 1.00 0.00
+ATOM 1488 HW2 SOL 477 20.110 24.280 16.830 1.00 0.00
+ATOM 1489 OW SOL 478 1.860 24.260 3.100 1.00 0.00
+ATOM 1490 HW1 SOL 478 2.530 23.920 3.710 1.00 0.00
+ATOM 1491 HW2 SOL 478 1.050 24.180 3.610 1.00 0.00
+ATOM 1492 OW SOL 479 0.140 23.770 12.220 1.00 0.00
+ATOM 1493 HW1 SOL 479 -0.050 22.840 12.030 1.00 0.00
+ATOM 1494 HW2 SOL 479 1.080 23.760 12.450 1.00 0.00
+ATOM 1495 OW SOL 480 21.220 21.970 7.150 1.00 0.00
+ATOM 1496 HW1 SOL 480 20.270 22.130 6.940 1.00 0.00
+ATOM 1497 HW2 SOL 480 21.180 21.840 8.120 1.00 0.00
+ATOM 1498 OW SOL 481 0.290 20.920 15.170 1.00 0.00
+ATOM 1499 HW1 SOL 481 0.990 20.310 14.950 1.00 0.00
+ATOM 1500 HW2 SOL 481 -0.130 20.480 15.930 1.00 0.00
+ATOM 1501 OW SOL 482 18.990 22.130 25.130 1.00 0.00
+ATOM 1502 HW1 SOL 482 18.180 21.590 25.120 1.00 0.00
+ATOM 1503 HW2 SOL 482 19.320 22.000 24.230 1.00 0.00
+ATOM 1504 OW SOL 483 19.260 20.900 3.430 1.00 0.00
+ATOM 1505 HW1 SOL 483 19.260 21.360 2.590 1.00 0.00
+ATOM 1506 HW2 SOL 483 19.390 19.970 3.150 1.00 0.00
+ATOM 1507 OW SOL 484 24.670 1.870 14.390 1.00 0.00
+ATOM 1508 HW1 SOL 484 24.730 2.350 13.540 1.00 0.00
+ATOM 1509 HW2 SOL 484 24.700 0.960 14.080 1.00 0.00
+ATOM 1510 OW SOL 485 1.660 23.900 17.440 1.00 0.00
+ATOM 1511 HW1 SOL 485 1.880 24.840 17.610 1.00 0.00
+ATOM 1512 HW2 SOL 485 1.820 23.820 16.500 1.00 0.00
+ATOM 1513 OW SOL 486 22.750 23.010 5.160 1.00 0.00
+ATOM 1514 HW1 SOL 486 22.580 22.330 4.500 1.00 0.00
+ATOM 1515 HW2 SOL 486 22.170 22.710 5.890 1.00 0.00
+ATOM 1516 OW SOL 487 21.850 24.290 13.040 1.00 0.00
+ATOM 1517 HW1 SOL 487 22.500 23.770 13.550 1.00 0.00
+ATOM 1518 HW2 SOL 487 22.030 24.020 12.120 1.00 0.00
+ATOM 1519 OW SOL 488 19.490 24.890 -0.080 1.00 0.00
+ATOM 1520 HW1 SOL 488 19.350 23.980 0.220 1.00 0.00
+ATOM 1521 HW2 SOL 488 20.130 25.220 0.570 1.00 0.00
+ATOM 1522 OW SOL 489 1.880 18.640 23.630 1.00 0.00
+ATOM 1523 HW1 SOL 489 2.190 19.320 24.250 1.00 0.00
+ATOM 1524 HW2 SOL 489 0.930 18.830 23.590 1.00 0.00
+ATOM 1525 OW SOL 490 3.290 22.180 20.470 1.00 0.00
+ATOM 1526 HW1 SOL 490 3.060 23.120 20.470 1.00 0.00
+ATOM 1527 HW2 SOL 490 2.510 21.810 20.030 1.00 0.00
+ATOM 1528 OW SOL 491 24.240 19.260 19.600 1.00 0.00
+ATOM 1529 HW1 SOL 491 25.190 19.390 19.640 1.00 0.00
+ATOM 1530 HW2 SOL 491 24.080 19.230 18.640 1.00 0.00
+ATOM 1531 OW SOL 492 24.030 19.370 23.510 1.00 0.00
+ATOM 1532 HW1 SOL 492 23.320 19.960 23.810 1.00 0.00
+ATOM 1533 HW2 SOL 492 24.500 19.970 22.880 1.00 0.00
+ATOM 1534 OW SOL 493 21.520 19.050 20.530 1.00 0.00
+ATOM 1535 HW1 SOL 493 22.200 19.510 20.000 1.00 0.00
+ATOM 1536 HW2 SOL 493 22.050 18.370 20.960 1.00 0.00
+ATOM 1537 OW SOL 494 2.020 24.440 21.510 1.00 0.00
+ATOM 1538 HW1 SOL 494 2.610 23.990 22.130 1.00 0.00
+ATOM 1539 HW2 SOL 494 1.160 24.330 21.940 1.00 0.00
+ATOM 1540 OW SOL 495 19.360 21.860 19.070 1.00 0.00
+ATOM 1541 HW1 SOL 495 18.570 21.740 18.530 1.00 0.00
+ATOM 1542 HW2 SOL 495 19.780 22.610 18.600 1.00 0.00
+ATOM 1543 OW SOL 496 19.310 20.220 21.560 1.00 0.00
+ATOM 1544 HW1 SOL 496 19.150 20.910 20.890 1.00 0.00
+ATOM 1545 HW2 SOL 496 20.170 19.870 21.260 1.00 0.00
+ATOM 1546 OW SOL 497 23.070 22.010 24.040 1.00 0.00
+ATOM 1547 HW1 SOL 497 23.070 22.580 23.260 1.00 0.00
+ATOM 1548 HW2 SOL 497 22.560 22.520 24.670 1.00 0.00
+TER
+ENDMDL
diff --git a/src/colvar/Dimer.cpp b/src/colvar/Dimer.cpp
index 02b43e9000995e1de725a0b60c65d386e45e0237..e402b7a37ce62c5eae7d8462fb529896813181d8 100644
--- a/src/colvar/Dimer.cpp
+++ b/src/colvar/Dimer.cpp
@@ -1,4 +1,25 @@
-// LEGAL CRAP HERE
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2011-2017 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+
#include "Colvar.h"
#include "ActionRegister.h"
@@ -15,8 +36,95 @@ namespace colvar{
//+PLUMEDOC COLVAR DIMER
/*
-WRITE DOCUMENTATION + INPUT EXAMPLE HERE
-I DONT WANT TO DIE SO I'LL WRITE IT BEFORE PUSHING
+This CV computes the Dimer interaction energy for a collection of Dimers.
+
+Each Dimer represents an atom, as described in the Dimer paper,
+JCTC 13, 425 (2017). A system of N atoms is thus represented with N Dimers, each
+Dimer being composed of two beads and eventually a virtual site representing its center of mass.
+
+A typical configuration for a dimerized system has the following ordering of atoms:
+
+1 TAG1 X Y Z N atoms representing the first bead of each Dimer
+
+2 TAG2 X Y Z
+
+...
+
+N TAGN X Y Z N atoms representing the second bead of each Dimer
+
+N+1 TAG1 X Y Z
+
+N+2 TAG2 X Y Z
+
+...
+
+2N TAGN X Y Z Optional: N atoms representing the center of mass of each Dimer
+
+2N+1 TAG1 X Y Z
+
+2N+2 TAG2 X Y Z
+
+...
+
+3N TAGN X Y Z The configuration might go on with un-dimerized atoms (like a solvent)
+
+3N+1
+
+3N+2
+
+...
+
+
+The Dimer interaction energy is defined between atoms x and N+x, for x=1,...,N and is
+characterized by two parameters Q and DSIGMA. These are passed as mandatory arguments along with
+the temperature of the system.
+
+\par Examples
+
+This line tells Plumed to compute the Dimer interaction energy for every dimer in the system.
+
+\verbatim
+dim: DIMER TEMP=300 Q=0.5 ALLATOMS DSIGMA=0.002
+\endverbatim
+
+If the simulation doesn't use virtual sites for the dimers centers of mass,
+Plumed has to know in order to determine correctly the total number of dimers from
+the total number of atoms:
+\verbatim
+dim: DIMER TEMP=300 Q=0.5 ALLATOMS DSIGMA=0.002 NOVSITES
+\endverbatim
+
+The NOVSITES flag is not required if one provides the atom serial of each Dimer. This is
+defined as the atom serial of the first bead of the dimer and is thus a number between 1 and N.
+Along with the ATOMS list also the number N of lines describing the first beads has to be given.
+For example, the Dimer interaction energy of dimers 1,5,7 is:
+\verbatim
+dim: DIMER TEMP=300 Q=0.5 NATOMS=N ATOMS=1,5,7 DSIGMA=0.002
+\endverbatim
+
+In a Replica Exchange simulation the keyword DSIGMA can be used in two ways:
+if a plumed.n.dat file is provided for each replica, then DSIGMA is passed as a single value,
+like in the previous examples, and each replica will read its own DSIGMA value. If
+a unique plumed.dat is given, DSIGMA has to be a list containing a value for each replica.
+For 4 replicas:
+\verbatim
+dim: DIMER TEMP=300 Q=0.5 NATOMS=N ATOMS=1,5,7 DSIGMA=0.002,0.002,0.004,0.01
+\endverbatim
+
+
+\par Usage of the CV
+
+The dimer interaction is not coded in the driver program and has to be inserted
+in the hamiltonian of the system as a linear RESTRAINT (see \ref RESTRAINT):
+\verbatim
+dim: DIMER TEMP=300 Q=0.5 ALLATOMS DSIGMA=0.002
+RESTRAINT ARG=dim AT=0 KAPPA=0 SLOPE=1 LABEL=dimforces
+\endverbatim
+
+In a replica exchange, Metadynamics (see \ref METAD) can be used on the Dimer CV to reduce
+the number of replicas. Just keep in mind that METAD SIGMA values should be tuned
+in the standard way for each replica according to the value of DSIGMA.
+
*/
//+ENDPLUMEDOC
@@ -28,10 +136,10 @@ class Dimer : public Colvar {
protected:
bool trimer,useall;
int myrank, nranks, natoms;
- private:
- void consistencyCheck();
double qexp,temperature,beta,dsigma;
vector<double> dsigmas;
+ private:
+ void consistencyCheck();
vector<int> usedatoms;
};
@@ -45,10 +153,10 @@ void Dimer::registerKeywords( Keywords& keys){
keys.add("compulsory","DSIGMA","The interaction strength of the dimer bond.");
keys.add("compulsory", "Q", "The exponent of the dimer potential.");
keys.add("compulsory", "TEMP", "The temperature (in Kelvin) of the simulation.");
- keys.add("compulsory", "ATOMS", "The list of atoms being considered by this CV. Used if ALLATOMS flag is missing");
- keys.add("compulsory","NATOMS","The number of dimerized atoms. Used with ATOMS list");
+ keys.add("atoms", "ATOMS", "The list of atoms being considered by this CV. Used if ALLATOMS flag is missing");
+ keys.add("atoms","NATOMS","The number of dimerized atoms. Used in combination with ATOMS list");
keys.addFlag("ALLATOMS", false, "Use EVERY atom of the system. Overrides ATOMS keyword.");
- keys.addFlag("VSITES", false, "If present the configuration is with virtual sites at the centroids.");
+ keys.addFlag("NOVSITES", false, "If present the configuration is without virtual sites at the centroids.");
}
@@ -58,17 +166,18 @@ Dimer::Dimer(const ActionOptions& ao):
PLUMED_COLVAR_INIT(ao)
{
- log<<" Bibliography here...";
+ log<<" Please cite J. Chem. Theory Comput. 13, 425(2017)";
parseVector("DSIGMA",dsigmas);
parse("Q",qexp);
-
parse("TEMP",temperature);
vector<AtomNumber> atoms;
parseFlag("ALLATOMS",useall);
- trimer=false;
- parseFlag("VSITES",trimer);
+ trimer=true;
+ bool notrim;
+ parseFlag("NOVSITES",notrim);
+ trimer=!notrim;
nranks=multi_sim_comm.Get_size();
myrank=multi_sim_comm.Get_rank();
@@ -95,13 +204,15 @@ Dimer::Dimer(const ActionOptions& ao):
atoms.push_back(ati);
}
}
- else // comment on this
+ else // serials for the first beads of each dimer are given
{
parseVector("ATOMS",usedatoms);
double ntm;
parse("NATOMS",ntm);
natoms=ntm;
- unsigned int isz = usedatoms.size();
+
+ int isz = usedatoms.size();
+
for(unsigned int i=0;i<isz;i++)
{
AtomNumber ati;
@@ -169,14 +280,7 @@ void Dimer::calculate()
for(unsigned int i=0;i<derivatives.size();i++)
setAtomsDerivatives(i,derivatives[i]);
- // Don't use variable box dimensions:
- // length of the dimer in pbc is ill posed if both replicas are doing
- // different NPT simulations and I don't see any easy way of syncing them.
- // Well... if we manage to make a dimer in a single replica probably we
- // will also have this.
- Tensor virial;
- plumed_dbg_assert( !mypack.virialWasSet() );
- setBoxDerivativesNoPbc();
+ setBoxDerivativesNoPbc();
setValue(cv_val);
}
@@ -190,7 +294,7 @@ These are checked here and PLUMED error handlers are (eventually) called.
void Dimer::consistencyCheck()
{
if(useall==false && natoms==0)
- error("With ATOMS also NATOMS is required to specify the number of dimerized atoms.");
+ error("Either NATOMS or ATOMS are required to specify the number of dimerized atoms.");
if(qexp<0.5 || qexp>1)
warning("Dimer CV is meant to be used with q-exponents between 0.5 and 1. We are not responsible for any black hole. :-)");
@@ -199,7 +303,8 @@ void Dimer::consistencyCheck()
if(temperature<0)
error("Please, use a positive value for the temperature...");
- // if dsigmas has only one element means that you are using different plumed.x.dat files
+ // if dsigmas has only one element means that either
+ // you are using different plumed.x.dat files or a plumed.dat with a single replica
if(dsigmas.size()!=nranks && dsigmas.size()!=1)
error("Mismatch between provided sigmas and number of replicas");