/usr/share/psi4/databases/BBI.py is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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3422 3423 3424 3425 3426 | """
| Database (Merz) of protein backbone-backbone interactions.
| Geometries from Kenneth Merz Group, Univ. of Florida.
| Reference interaction energies from Sherrill group, Georgia Tech.
| Part of the BioFragment Database (BFDb).
- **cp** ``'off'`` || ``'on'``
- **rlxd** ``'off'``
"""
import re
import qcdb
# <<< BBI Database Module >>>
dbse = 'BBI'
# <<< Database Members >>>
HRXN = ['004GLU-063LEU-2', '005ASP-008SER-2', '005LEU-008VAL-2', '007GLN-010ASN-1', '007VAL-041VAL-1',
'008ILE-012LEU-1', '008TRP-251HIE-2', '011ILE-014PHE-1', '012LEU-085ASP-1', '014LYS-018GLU-1',
'014VAL-017GLU-1', '015GLN-018LEU-1', '015LEU-026LEU-1', '017ASN-021LYS-2', '017LEU-025ILE-1',
'019LEU-022MET-1', '023LYS-146SER-2', '024PHE-028ALA-1', '024THR-041GLU-2', '025GLY-029SER-2',
'025ILE-070TRP-1', '027VAL-031LEU-1', '027VAL-068GLU-2', '029GLU-032VAL-1', '030TRP-178GLY-2',
'033ASN-036TRP-2', '033VAL-115VAL-1', '035TRP-056ILE-1', '037PRO-041ALA-1', '038ALA-041GLY-1',
'038GLU-047GLU-2', '039SER-046MET-1', '040THR-048VAL-2', '040THR-049GLN-2', '041GLY-045LEU-2',
'041LEU-045LEU-1', '042LEU-047ILE-2', '044SER-047GLU-1', '044TRP-054LEU-1', '048GLU-052LYS-1',
'051ALA-054VAL-1', '051ALA-055ASN-1', '052CYS-056ALA-1', '054ARG-062GLN-1', '055ASN-058GLU-2',
'060LEU-064TYR-1', '060TYR-064LEU-2', '061VAL-064TYR-2', '062LEU-066LYS-2', '064GLN-067ARG-1',
'064TYR-067GLU-1', '066PHE-072THR-1', '068ASP-072GLN-1', '071GLU-075ASP-1', '072ASN-075ARG-2',
'072THR-075PRO-1', '081ASN-084GLY-1', '081LEU-084LYS-1', '082LEU-106LEU-2', '084LEU-088MET-2',
'087ALA-171PRO-2', '087LEU-090TYR-1', '088PHE-091ALA-1', '089MET-093GLY-1', '092SER-096ARG-2',
'095GLN-183ILE-1', '095LYS-107ILE-2', '097GLU-100THR-2', '102GLN-106ILE-1', '104VAL-108ILE-1',
'108LYS-112TYR-1', '108TYR-129TRP-1', '112SER-115ALA-2', '112TRP-115ARG-1', '113TRP-124HIE-2',
'115GLN-118ARG-2', '119MET-122VAL-1', '121LYS-125ALA-1', '121VAL-155THR-2', '126VAL-129ALA-1',
'133LYS-137ASN-1', '134GLU-138ARG-1', '135ARG-152ALA-2', '137SER-144LYS-1', '140SER-144THR-2',
'142ALA-146PHE-1', '143VAL-147GLU-1', '146PHE-150LEU-1', '150LYS-158LEU-2', '157LYS-160VAL-1',
'162ALA-176GLY-1', '167GLY-232GLY-1', '168GLY-172LYS-2', '171ALA-175GLU-1', '172GLY-175TRP-1',
'197TYR-201LEU-2', '199SER-202TYR-1', '205THR-208GLU-1', '205THR-209LEU-2', '228ARG-232GLU-1']
HRXN_SHB = [
'004GLU-063LEU-2', '005LEU-008VAL-2', '007VAL-041VAL-1', '008ILE-012LEU-1', '008TRP-251HIE-2',
'012LEU-085ASP-1', '014LYS-018GLU-1', '014VAL-017GLU-1', '015LEU-026LEU-1', '017ASN-021LYS-2',
'017LEU-025ILE-1', '019LEU-022MET-1', '023LYS-146SER-2', '024PHE-028ALA-1', '024THR-041GLU-2',
'025GLY-029SER-2', '025ILE-070TRP-1', '027VAL-031LEU-1', '027VAL-068GLU-2', '030TRP-178GLY-2',
'033ASN-036TRP-2', '033VAL-115VAL-1', '035TRP-056ILE-1', '037PRO-041ALA-1', '038GLU-047GLU-2',
'039SER-046MET-1', '040THR-048VAL-2', '040THR-049GLN-2', '041GLY-045LEU-2', '041LEU-045LEU-1',
'042LEU-047ILE-2', '044TRP-054LEU-1', '048GLU-052LYS-1', '051ALA-054VAL-1', '051ALA-055ASN-1',
'052CYS-056ALA-1', '054ARG-062GLN-1', '055ASN-058GLU-2', '060LEU-064TYR-1', '060TYR-064LEU-2',
'061VAL-064TYR-2', '062LEU-066LYS-2', '064TYR-067GLU-1', '068ASP-072GLN-1', '071GLU-075ASP-1',
'081ASN-084GLY-1', '082LEU-106LEU-2', '084LEU-088MET-2', '087ALA-171PRO-2', '087LEU-090TYR-1',
'089MET-093GLY-1', '092SER-096ARG-2', '095GLN-183ILE-1', '095LYS-107ILE-2', '097GLU-100THR-2',
'102GLN-106ILE-1', '104VAL-108ILE-1', '108LYS-112TYR-1', '108TYR-129TRP-1', '113TRP-124HIE-2',
'115GLN-118ARG-2', '121LYS-125ALA-1', '121VAL-155THR-2', '133LYS-137ASN-1', '134GLU-138ARG-1',
'135ARG-152ALA-2', '137SER-144LYS-1', '140SER-144THR-2', '142ALA-146PHE-1', '143VAL-147GLU-1',
'146PHE-150LEU-1', '150LYS-158LEU-2', '157LYS-160VAL-1', '162ALA-176GLY-1', '167GLY-232GLY-1',
'168GLY-172LYS-2', '172GLY-175TRP-1', '197TYR-201LEU-2', '205THR-209LEU-2', '228ARG-232GLU-1']
HRXN_UA = [
'005ASP-008SER-2', '007GLN-010ASN-1', '011ILE-014PHE-1', '015GLN-018LEU-1', '029GLU-032VAL-1',
'038ALA-041GLY-1', '044SER-047GLU-1', '064GLN-067ARG-1', '066PHE-072THR-1', '072ASN-075ARG-2',
'072THR-075PRO-1', '081LEU-084LYS-1', '088PHE-091ALA-1', '112SER-115ALA-2', '112TRP-115ARG-1',
'119MET-122VAL-1', '126VAL-129ALA-1', '171ALA-175GLU-1', '199SER-202TYR-1', '205THR-208GLU-1']
HRXN_BBI25 = [
'007VAL-041VAL-1', '008TRP-251HIE-2', '012LEU-085ASP-1', '015LEU-026LEU-1', '017ASN-021LYS-2',
'030TRP-178GLY-2', '033ASN-036TRP-2', '033VAL-115VAL-1', '038ALA-041GLY-1', '040THR-049GLN-2',
'041GLY-045LEU-2', '044SER-047GLU-1', '044TRP-054LEU-1', '061VAL-064TYR-2', '072THR-075PRO-1',
'081LEU-084LYS-1', '084LEU-088MET-2', '087LEU-090TYR-1', '108LYS-112TYR-1', '108TYR-129TRP-1',
'112SER-115ALA-2', '121VAL-155THR-2', '171ALA-175GLU-1', '197TYR-201LEU-2', '228ARG-232GLU-1']
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
ACTV = {} # order of active reagents per reaction
ACTV_CP = {} # order of active reagents per counterpoise-corrected reaction
ACTV_SA = {} # order of active reagents for non-supermolecular calculations
for rxn in HRXN:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-%s-monoA-unCP' % (dbse, rxn) : -1,
'%s-%s-monoB-unCP' % (dbse, rxn) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (dbse, rxn) ]
# <<< Reference Values [kcal/mol] >>>
BIND = {}
# Bronze
BIND_BRONZE = {}
BIND_BRONZE['%s-%s' % (dbse, '004GLU-063LEU-2')] = -8.393
BIND_BRONZE['%s-%s' % (dbse, '005ASP-008SER-2')] = -1.518
BIND_BRONZE['%s-%s' % (dbse, '005LEU-008VAL-2')] = -6.233
BIND_BRONZE['%s-%s' % (dbse, '007GLN-010ASN-1')] = -1.442
BIND_BRONZE['%s-%s' % (dbse, '007VAL-041VAL-1')] = -6.114
BIND_BRONZE['%s-%s' % (dbse, '008ILE-012LEU-1')] = -7.172
BIND_BRONZE['%s-%s' % (dbse, '008TRP-251HIE-2')] = -7.615
BIND_BRONZE['%s-%s' % (dbse, '011ILE-014PHE-1')] = -1.098
BIND_BRONZE['%s-%s' % (dbse, '012LEU-085ASP-1')] = -8.072
BIND_BRONZE['%s-%s' % (dbse, '014LYS-018GLU-1')] = -7.073
BIND_BRONZE['%s-%s' % (dbse, '014VAL-017GLU-1')] = -7.550
BIND_BRONZE['%s-%s' % (dbse, '015GLN-018LEU-1')] = -1.272
BIND_BRONZE['%s-%s' % (dbse, '015LEU-026LEU-1')] = -7.406
BIND_BRONZE['%s-%s' % (dbse, '017ASN-021LYS-2')] = -6.291
BIND_BRONZE['%s-%s' % (dbse, '017LEU-025ILE-1')] = -6.664
BIND_BRONZE['%s-%s' % (dbse, '019LEU-022MET-1')] = -5.842
BIND_BRONZE['%s-%s' % (dbse, '023LYS-146SER-2')] = -7.712
BIND_BRONZE['%s-%s' % (dbse, '024PHE-028ALA-1')] = -7.167
BIND_BRONZE['%s-%s' % (dbse, '024THR-041GLU-2')] = -7.294
BIND_BRONZE['%s-%s' % (dbse, '025GLY-029SER-2')] = -6.834
BIND_BRONZE['%s-%s' % (dbse, '025ILE-070TRP-1')] = -7.910
BIND_BRONZE['%s-%s' % (dbse, '027VAL-031LEU-1')] = -7.772
BIND_BRONZE['%s-%s' % (dbse, '027VAL-068GLU-2')] = -7.712
BIND_BRONZE['%s-%s' % (dbse, '029GLU-032VAL-1')] = -1.399
BIND_BRONZE['%s-%s' % (dbse, '030TRP-178GLY-2')] = -8.039
BIND_BRONZE['%s-%s' % (dbse, '033ASN-036TRP-2')] = 1.328
BIND_BRONZE['%s-%s' % (dbse, '033VAL-115VAL-1')] = -7.858
BIND_BRONZE['%s-%s' % (dbse, '035TRP-056ILE-1')] = -7.840
BIND_BRONZE['%s-%s' % (dbse, '037PRO-041ALA-1')] = -6.672
BIND_BRONZE['%s-%s' % (dbse, '038ALA-041GLY-1')] = -1.134
BIND_BRONZE['%s-%s' % (dbse, '038GLU-047GLU-2')] = -4.753
BIND_BRONZE['%s-%s' % (dbse, '039SER-046MET-1')] = -7.258
BIND_BRONZE['%s-%s' % (dbse, '040THR-048VAL-2')] = -7.407
BIND_BRONZE['%s-%s' % (dbse, '040THR-049GLN-2')] = -8.172
BIND_BRONZE['%s-%s' % (dbse, '041GLY-045LEU-2')] = -7.460
BIND_BRONZE['%s-%s' % (dbse, '041LEU-045LEU-1')] = -7.310
BIND_BRONZE['%s-%s' % (dbse, '042LEU-047ILE-2')] = -7.191
BIND_BRONZE['%s-%s' % (dbse, '044SER-047GLU-1')] = -2.585
BIND_BRONZE['%s-%s' % (dbse, '044TRP-054LEU-1')] = -7.819
BIND_BRONZE['%s-%s' % (dbse, '048GLU-052LYS-1')] = -6.567
BIND_BRONZE['%s-%s' % (dbse, '051ALA-054VAL-1')] = 2.681
BIND_BRONZE['%s-%s' % (dbse, '051ALA-055ASN-1')] = -6.170
BIND_BRONZE['%s-%s' % (dbse, '052CYS-056ALA-1')] = -6.957
BIND_BRONZE['%s-%s' % (dbse, '054ARG-062GLN-1')] = -6.344
BIND_BRONZE['%s-%s' % (dbse, '055ASN-058GLU-2')] = -5.542
BIND_BRONZE['%s-%s' % (dbse, '060LEU-064TYR-1')] = -6.335
BIND_BRONZE['%s-%s' % (dbse, '060TYR-064LEU-2')] = -7.322
BIND_BRONZE['%s-%s' % (dbse, '061VAL-064TYR-2')] = -5.629
BIND_BRONZE['%s-%s' % (dbse, '062LEU-066LYS-2')] = -7.169
BIND_BRONZE['%s-%s' % (dbse, '064GLN-067ARG-1')] = -1.442
BIND_BRONZE['%s-%s' % (dbse, '064TYR-067GLU-1')] = -6.343
BIND_BRONZE['%s-%s' % (dbse, '066PHE-072THR-1')] = -1.684
BIND_BRONZE['%s-%s' % (dbse, '068ASP-072GLN-1')] = -3.610
BIND_BRONZE['%s-%s' % (dbse, '071GLU-075ASP-1')] = -7.049
BIND_BRONZE['%s-%s' % (dbse, '072ASN-075ARG-2')] = -1.244
BIND_BRONZE['%s-%s' % (dbse, '072THR-075PRO-1')] = -2.038
BIND_BRONZE['%s-%s' % (dbse, '081ASN-084GLY-1')] = -5.923
BIND_BRONZE['%s-%s' % (dbse, '081LEU-084LYS-1')] = -1.442
BIND_BRONZE['%s-%s' % (dbse, '082LEU-106LEU-2')] = -7.618
BIND_BRONZE['%s-%s' % (dbse, '084LEU-088MET-2')] = -7.225
BIND_BRONZE['%s-%s' % (dbse, '087ALA-171PRO-2')] = -8.151
BIND_BRONZE['%s-%s' % (dbse, '087LEU-090TYR-1')] = -6.068
BIND_BRONZE['%s-%s' % (dbse, '088PHE-091ALA-1')] = -1.387
BIND_BRONZE['%s-%s' % (dbse, '089MET-093GLY-1')] = -6.694
BIND_BRONZE['%s-%s' % (dbse, '092SER-096ARG-2')] = -7.368
BIND_BRONZE['%s-%s' % (dbse, '095GLN-183ILE-1')] = -8.222
BIND_BRONZE['%s-%s' % (dbse, '095LYS-107ILE-2')] = -7.781
BIND_BRONZE['%s-%s' % (dbse, '097GLU-100THR-2')] = -5.213
BIND_BRONZE['%s-%s' % (dbse, '102GLN-106ILE-1')] = -6.443
BIND_BRONZE['%s-%s' % (dbse, '104VAL-108ILE-1')] = -7.408
BIND_BRONZE['%s-%s' % (dbse, '108LYS-112TYR-1')] = -7.210
BIND_BRONZE['%s-%s' % (dbse, '108TYR-129TRP-1')] = -7.356
BIND_BRONZE['%s-%s' % (dbse, '112SER-115ALA-2')] = -1.716
BIND_BRONZE['%s-%s' % (dbse, '112TRP-115ARG-1')] = -1.971
BIND_BRONZE['%s-%s' % (dbse, '113TRP-124HIE-2')] = -7.921
BIND_BRONZE['%s-%s' % (dbse, '115GLN-118ARG-2')] = -6.439
BIND_BRONZE['%s-%s' % (dbse, '119MET-122VAL-1')] = -1.319
BIND_BRONZE['%s-%s' % (dbse, '121LYS-125ALA-1')] = -5.983
BIND_BRONZE['%s-%s' % (dbse, '121VAL-155THR-2')] = -7.257
BIND_BRONZE['%s-%s' % (dbse, '126VAL-129ALA-1')] = -1.269
BIND_BRONZE['%s-%s' % (dbse, '133LYS-137ASN-1')] = -7.240
BIND_BRONZE['%s-%s' % (dbse, '134GLU-138ARG-1')] = -7.140
BIND_BRONZE['%s-%s' % (dbse, '135ARG-152ALA-2')] = -7.124
BIND_BRONZE['%s-%s' % (dbse, '137SER-144LYS-1')] = -7.506
BIND_BRONZE['%s-%s' % (dbse, '140SER-144THR-2')] = -7.447
BIND_BRONZE['%s-%s' % (dbse, '142ALA-146PHE-1')] = -7.431
BIND_BRONZE['%s-%s' % (dbse, '143VAL-147GLU-1')] = -7.213
BIND_BRONZE['%s-%s' % (dbse, '146PHE-150LEU-1')] = -7.044
BIND_BRONZE['%s-%s' % (dbse, '150LYS-158LEU-2')] = -8.308
BIND_BRONZE['%s-%s' % (dbse, '157LYS-160VAL-1')] = 2.056
BIND_BRONZE['%s-%s' % (dbse, '162ALA-176GLY-1')] = -8.225
BIND_BRONZE['%s-%s' % (dbse, '167GLY-232GLY-1')] = -6.892
BIND_BRONZE['%s-%s' % (dbse, '168GLY-172LYS-2')] = -7.259
BIND_BRONZE['%s-%s' % (dbse, '171ALA-175GLU-1')] = -1.671
BIND_BRONZE['%s-%s' % (dbse, '172GLY-175TRP-1')] = -5.146
BIND_BRONZE['%s-%s' % (dbse, '197TYR-201LEU-2')] = -6.637
BIND_BRONZE['%s-%s' % (dbse, '199SER-202TYR-1')] = -1.087
BIND_BRONZE['%s-%s' % (dbse, '205THR-208GLU-1')] = -1.028
BIND_BRONZE['%s-%s' % (dbse, '205THR-209LEU-2')] = -5.627
BIND_BRONZE['%s-%s' % (dbse, '228ARG-232GLU-1')] = -7.350
# Silver
BIND_SILVER = {}
BIND_SILVER['%s-%s' % (dbse, '004GLU-063LEU-2')] = -8.623
BIND_SILVER['%s-%s' % (dbse, '005ASP-008SER-2')] = -1.589
BIND_SILVER['%s-%s' % (dbse, '005LEU-008VAL-2')] = -6.388
BIND_SILVER['%s-%s' % (dbse, '007GLN-010ASN-1')] = -1.510
BIND_SILVER['%s-%s' % (dbse, '007VAL-041VAL-1')] = -6.366
BIND_SILVER['%s-%s' % (dbse, '008ILE-012LEU-1')] = -7.410
BIND_SILVER['%s-%s' % (dbse, '008TRP-251HIE-2')] = -7.771
BIND_SILVER['%s-%s' % (dbse, '011ILE-014PHE-1')] = -1.180
BIND_SILVER['%s-%s' % (dbse, '012LEU-085ASP-1')] = -8.281
BIND_SILVER['%s-%s' % (dbse, '014LYS-018GLU-1')] = -7.312
BIND_SILVER['%s-%s' % (dbse, '014VAL-017GLU-1')] = -7.767
BIND_SILVER['%s-%s' % (dbse, '015GLN-018LEU-1')] = -1.348
BIND_SILVER['%s-%s' % (dbse, '015LEU-026LEU-1')] = -7.651
BIND_SILVER['%s-%s' % (dbse, '017ASN-021LYS-2')] = -6.497
BIND_SILVER['%s-%s' % (dbse, '017LEU-025ILE-1')] = -6.884
BIND_SILVER['%s-%s' % (dbse, '019LEU-022MET-1')] = -5.970
BIND_SILVER['%s-%s' % (dbse, '023LYS-146SER-2')] = -7.922
BIND_SILVER['%s-%s' % (dbse, '024PHE-028ALA-1')] = -7.448
BIND_SILVER['%s-%s' % (dbse, '024THR-041GLU-2')] = -7.496
BIND_SILVER['%s-%s' % (dbse, '025GLY-029SER-2')] = -7.075
BIND_SILVER['%s-%s' % (dbse, '025ILE-070TRP-1')] = -8.120
BIND_SILVER['%s-%s' % (dbse, '027VAL-031LEU-1')] = -8.041
BIND_SILVER['%s-%s' % (dbse, '027VAL-068GLU-2')] = -7.943
BIND_SILVER['%s-%s' % (dbse, '029GLU-032VAL-1')] = -1.472
BIND_SILVER['%s-%s' % (dbse, '030TRP-178GLY-2')] = -8.247
BIND_SILVER['%s-%s' % (dbse, '033ASN-036TRP-2')] = 1.229
BIND_SILVER['%s-%s' % (dbse, '033VAL-115VAL-1')] = -8.073
BIND_SILVER['%s-%s' % (dbse, '035TRP-056ILE-1')] = -8.082
BIND_SILVER['%s-%s' % (dbse, '037PRO-041ALA-1')] = -6.917
BIND_SILVER['%s-%s' % (dbse, '038ALA-041GLY-1')] = -1.191
BIND_SILVER['%s-%s' % (dbse, '038GLU-047GLU-2')] = -4.865
BIND_SILVER['%s-%s' % (dbse, '039SER-046MET-1')] = -7.468
BIND_SILVER['%s-%s' % (dbse, '040THR-048VAL-2')] = -7.639
BIND_SILVER['%s-%s' % (dbse, '040THR-049GLN-2')] = -8.407
BIND_SILVER['%s-%s' % (dbse, '041GLY-045LEU-2')] = -7.697
BIND_SILVER['%s-%s' % (dbse, '041LEU-045LEU-1')] = -7.561
BIND_SILVER['%s-%s' % (dbse, '042LEU-047ILE-2')] = -7.426
BIND_SILVER['%s-%s' % (dbse, '044SER-047GLU-1')] = -2.638
BIND_SILVER['%s-%s' % (dbse, '044TRP-054LEU-1')] = -8.043
BIND_SILVER['%s-%s' % (dbse, '048GLU-052LYS-1')] = -6.828
BIND_SILVER['%s-%s' % (dbse, '051ALA-054VAL-1')] = 2.680
BIND_SILVER['%s-%s' % (dbse, '051ALA-055ASN-1')] = -6.380
BIND_SILVER['%s-%s' % (dbse, '052CYS-056ALA-1')] = -7.166
BIND_SILVER['%s-%s' % (dbse, '054ARG-062GLN-1')] = -6.516
BIND_SILVER['%s-%s' % (dbse, '055ASN-058GLU-2')] = -5.672
BIND_SILVER['%s-%s' % (dbse, '060LEU-064TYR-1')] = -6.531
BIND_SILVER['%s-%s' % (dbse, '060TYR-064LEU-2')] = -7.576
BIND_SILVER['%s-%s' % (dbse, '061VAL-064TYR-2')] = -5.751
BIND_SILVER['%s-%s' % (dbse, '062LEU-066LYS-2')] = -7.396
BIND_SILVER['%s-%s' % (dbse, '064GLN-067ARG-1')] = -1.502
BIND_SILVER['%s-%s' % (dbse, '064TYR-067GLU-1')] = -6.519
BIND_SILVER['%s-%s' % (dbse, '066PHE-072THR-1')] = -1.963
BIND_SILVER['%s-%s' % (dbse, '068ASP-072GLN-1')] = -3.899
BIND_SILVER['%s-%s' % (dbse, '071GLU-075ASP-1')] = -7.283
BIND_SILVER['%s-%s' % (dbse, '072ASN-075ARG-2')] = -1.300
BIND_SILVER['%s-%s' % (dbse, '072THR-075PRO-1')] = -2.100
BIND_SILVER['%s-%s' % (dbse, '081ASN-084GLY-1')] = -5.985
BIND_SILVER['%s-%s' % (dbse, '081LEU-084LYS-1')] = -1.507
BIND_SILVER['%s-%s' % (dbse, '082LEU-106LEU-2')] = -7.836
BIND_SILVER['%s-%s' % (dbse, '084LEU-088MET-2')] = -7.448
BIND_SILVER['%s-%s' % (dbse, '087ALA-171PRO-2')] = -8.365
BIND_SILVER['%s-%s' % (dbse, '087LEU-090TYR-1')] = -6.187
BIND_SILVER['%s-%s' % (dbse, '088PHE-091ALA-1')] = -1.445
BIND_SILVER['%s-%s' % (dbse, '089MET-093GLY-1')] = -6.946
BIND_SILVER['%s-%s' % (dbse, '092SER-096ARG-2')] = -7.589
BIND_SILVER['%s-%s' % (dbse, '095GLN-183ILE-1')] = -8.448
BIND_SILVER['%s-%s' % (dbse, '095LYS-107ILE-2')] = -8.007
BIND_SILVER['%s-%s' % (dbse, '097GLU-100THR-2')] = -5.303
BIND_SILVER['%s-%s' % (dbse, '102GLN-106ILE-1')] = -6.676
BIND_SILVER['%s-%s' % (dbse, '104VAL-108ILE-1')] = -7.628
BIND_SILVER['%s-%s' % (dbse, '108LYS-112TYR-1')] = -7.397
BIND_SILVER['%s-%s' % (dbse, '108TYR-129TRP-1')] = -7.591
BIND_SILVER['%s-%s' % (dbse, '112SER-115ALA-2')] = -1.785
BIND_SILVER['%s-%s' % (dbse, '112TRP-115ARG-1')] = -2.022
BIND_SILVER['%s-%s' % (dbse, '113TRP-124HIE-2')] = -8.153
BIND_SILVER['%s-%s' % (dbse, '115GLN-118ARG-2')] = -6.585
BIND_SILVER['%s-%s' % (dbse, '119MET-122VAL-1')] = -1.388
BIND_SILVER['%s-%s' % (dbse, '121LYS-125ALA-1')] = -6.188
BIND_SILVER['%s-%s' % (dbse, '121VAL-155THR-2')] = -7.480
BIND_SILVER['%s-%s' % (dbse, '126VAL-129ALA-1')] = -1.340
BIND_SILVER['%s-%s' % (dbse, '133LYS-137ASN-1')] = -7.522
BIND_SILVER['%s-%s' % (dbse, '134GLU-138ARG-1')] = -7.375
BIND_SILVER['%s-%s' % (dbse, '135ARG-152ALA-2')] = -7.377
BIND_SILVER['%s-%s' % (dbse, '137SER-144LYS-1')] = -7.731
BIND_SILVER['%s-%s' % (dbse, '140SER-144THR-2')] = -7.668
BIND_SILVER['%s-%s' % (dbse, '142ALA-146PHE-1')] = -7.653
BIND_SILVER['%s-%s' % (dbse, '143VAL-147GLU-1')] = -7.454
BIND_SILVER['%s-%s' % (dbse, '146PHE-150LEU-1')] = -7.290
BIND_SILVER['%s-%s' % (dbse, '150LYS-158LEU-2')] = -8.530
BIND_SILVER['%s-%s' % (dbse, '157LYS-160VAL-1')] = 1.996
BIND_SILVER['%s-%s' % (dbse, '162ALA-176GLY-1')] = -8.443
BIND_SILVER['%s-%s' % (dbse, '167GLY-232GLY-1')] = -7.120
BIND_SILVER['%s-%s' % (dbse, '168GLY-172LYS-2')] = -7.440
BIND_SILVER['%s-%s' % (dbse, '171ALA-175GLU-1')] = -1.912
BIND_SILVER['%s-%s' % (dbse, '172GLY-175TRP-1')] = -5.297
BIND_SILVER['%s-%s' % (dbse, '197TYR-201LEU-2')] = -6.934
BIND_SILVER['%s-%s' % (dbse, '199SER-202TYR-1')] = -1.140
BIND_SILVER['%s-%s' % (dbse, '205THR-208GLU-1')] = -1.083
BIND_SILVER['%s-%s' % (dbse, '205THR-209LEU-2')] = -5.867
BIND_SILVER['%s-%s' % (dbse, '228ARG-232GLU-1')] = -7.561
# Set default
BIND = BIND_SILVER
# <<< Comment Lines >>>
TAGL = {}
rxnpattern = re.compile(r'^(.+)-(.+)-(.+)$')
for rxn in HRXN:
molname = rxnpattern.match(rxn)
TAGL['%s-%s' % (dbse, rxn)] = """Residue %s and %s interaction No. %s""" % (molname.group(1), molname.group(2), molname.group(3))
TAGL['%s-%s-dimer' % (dbse, rxn)] = """Dimer from %s""" % (rxn)
TAGL['%s-%s-monoA-CP' % (dbse, rxn)] = """Monomer A from %s""" % (rxn)
TAGL['%s-%s-monoB-CP' % (dbse, rxn)] = """Monomer B from %s""" % (rxn)
TAGL['%s-%s-monoA-unCP' % (dbse, rxn)] = """Monomer A from %s""" % (rxn)
TAGL['%s-%s-monoB-unCP' % (dbse, rxn)] = """Monomer B from %s""" % (rxn)
TAGL['dbse'] = 'interaction energies for peptide backbone-backbone complexes'
TAGL['shb'] = 'singly hydrogen-bonded complexes'
TAGL['ua'] = 'unaligned backbone structures'
TAGL['bbi25'] = 'representative sample of 25'
TAGL['default'] = 'entire database'
# <<< Geometry Specification Strings >>>
GEOS = {}
GEOS['%s-%s-dimer' % (dbse, '004GLU-063LEU-2')] = qcdb.Molecule("""
0 1
C 31.01400000 -3.84200000 7.91700000
C 32.77900000 -5.82000000 10.65500000
C 32.37100000 -4.63300000 9.78100000
O 32.83000000 -3.47700000 9.99000000
N 31.53500000 -4.90600000 8.77100000
H 31.20900000 -5.85900000 8.62600000
H 31.29400000 -2.86400000 8.30900000
H 32.22100000 -6.71200000 10.37200000
H 31.43191000 -3.93711000 6.90393200
H 29.91523000 -3.88500500 7.88761400
H 33.86081000 -5.95898200 10.51226000
H 32.57115000 -5.57809500 11.70775000
--
0 1
C 29.64500000 -8.60100000 6.64000000
C 31.49500000 -10.17100000 9.56100000
C 30.48100000 -8.70100000 7.90600000
O 30.84300000 -7.68500000 8.51100000
N 30.69600000 -9.92800000 8.36400000
H 29.35100000 -9.59600000 6.30500000
H 30.32100000 -10.72500000 7.85800000
H 32.01200000 -9.26900000 9.87800000
H 28.75868000 -8.00110100 6.89409300
H 30.21876000 -8.10158000 5.84540300
H 30.83944000 -10.49806000 10.38153000
H 32.23175000 -10.94459000 9.29880200
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '005ASP-008SER-2')] = qcdb.Molecule("""
0 1
C 26.24300000 -6.23800000 -1.26400000
C 23.28800000 -8.18300000 0.13400000
C 25.18600000 -6.71300000 -0.27500000
O 25.16800000 -6.30000000 0.88000000
N 24.31100000 -7.61000000 -0.72800000
H 27.04400000 -5.75900000 -0.69800000
H 24.33700000 -7.87600000 -1.70700000
H 22.67200000 -7.36900000 0.51900000
H 26.66298000 -7.09677700 -1.80816800
H 25.82028000 -5.49661700 -1.95801400
H 22.64828000 -8.87143800 -0.43766880
H 23.74797000 -8.69263800 0.99347450
--
0 1
C 27.48200000 -7.33500000 3.49700000
C 25.64400000 -10.39800000 2.15900000
C 26.29300000 -9.42100000 3.13600000
O 26.27700000 -9.65100000 4.34600000
N 26.85700000 -8.33100000 2.62700000
H 26.86500000 -8.18600000 1.62300000
H 28.19300000 -7.85100000 4.14400000
H 24.90900000 -10.95900000 2.73100000
H 28.05180000 -6.59511600 2.91571300
H 26.74688000 -6.83531700 4.14500400
H 25.11716000 -9.88318200 1.34205500
H 26.38917000 -11.10225000 1.76057000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '005LEU-008VAL-2')] = qcdb.Molecule("""
0 1
C 14.16900000 62.02000000 7.59200000
C 12.42900000 58.71800000 8.29000000
C 13.07200000 61.01200000 7.90200000
O 11.95100000 61.39900000 8.24000000
N 13.36700000 59.71700000 7.80200000
H 14.58400000 62.25800000 8.57100000
H 14.29300000 59.43200000 7.51100000
H 11.51200000 58.78500000 7.70400000
H 14.95972000 61.61525000 6.94320200
H 13.74934000 62.95496000 7.19232400
H 12.84693000 57.70447000 8.20008400
H 12.16339000 58.94186000 9.33371500
--
0 1
C 10.16200000 62.96600000 11.02600000
C 10.21400000 59.16000000 11.38700000
C 10.05400000 60.64000000 11.75100000
O 9.52600000 60.96500000 12.81800000
N 10.48900000 61.54600000 10.88600000
H 10.93600000 61.23700000 10.03200000
H 10.21200000 63.26400000 12.07400000
H 9.18900000 58.78200000 11.38300000
H 10.88144000 63.57503000 10.45900000
H 9.13582400 63.11971000 10.66085000
H 10.63054000 58.95248000 10.39029000
H 10.74514000 58.61961000 12.18442000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '007GLN-010ASN-1')] = qcdb.Molecule("""
0 1
C 2.71600000 0.82000000 22.90400000
C 6.42600000 1.29500000 22.11000000
C 4.16200000 0.46200000 22.57800000
O 4.51600000 -0.71700000 22.51100000
N 4.99800000 1.48000000 22.38400000
H 2.22900000 -0.07200000 23.30100000
H 4.62300000 2.42400000 22.39500000
H 6.53500000 0.63900000 21.24300000
H 2.66950800 1.62761900 23.64938000
H 2.21975900 1.11228600 21.96682000
H 6.89564800 2.25983500 21.86808000
H 6.93538300 0.79349740 22.94608000
--
0 1
C 5.29400000 -2.80800000 25.39800000
C 7.40700000 0.34000000 25.70300000
C 7.05100000 -1.14600000 25.69200000
O 7.88300000 -2.00700000 25.99000000
N 5.79600000 -1.44000000 25.36200000
H 5.14500000 -0.68000000 25.19200000
H 5.59200000 -3.26200000 26.34600000
H 8.49600000 0.41700000 25.70700000
H 4.19525100 -2.81731800 25.34640000
H 5.73195000 -3.44291900 24.61373000
H 6.99946900 0.84474080 24.81466000
H 7.00958500 0.77023540 26.63411000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '007VAL-041VAL-1')] = qcdb.Molecule("""
0 1
C 22.55700000 0.21000000 5.45400000
C 19.77500000 1.94900000 3.54200000
C 21.87500000 0.97900000 4.30300000
O 22.41500000 1.19200000 3.20900000
N 20.64000000 1.38900000 4.57200000
H 21.83700000 -0.53400000 5.80400000
H 20.24700000 1.19900000 5.49200000
H 19.82400000 1.35600000 2.62700000
H 23.47928000 -0.28719010 5.11903500
H 22.73621000 0.90317170 6.28910400
H 18.76701000 1.96809900 3.98198100
H 20.08484000 2.97985500 3.31541500
--
0 1
C 23.51900000 1.36800000 -0.32800000
C 25.20800000 3.08800000 2.65500000
C 25.00500000 2.50600000 1.27600000
O 25.94600000 2.48800000 0.50700000
N 23.81700000 1.99500000 0.97100000
H 23.10500000 1.94600000 1.69300000
H 24.38600000 1.40300000 -0.99000000
H 24.55300000 2.55600000 3.34200000
H 23.23073000 0.31617780 -0.18456970
H 22.69658000 1.94062500 -0.78157200
H 26.25647000 2.90498000 2.93286400
H 24.94375000 4.15420700 2.71309200
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '008ILE-012LEU-1')] = qcdb.Molecule("""
0 1
C 32.59400000 -4.62600000 57.97600000
C 33.24900000 -3.95000000 54.28700000
C 32.35300000 -4.27000000 56.51000000
O 31.20800000 -4.13900000 56.08400000
N 33.42400000 -4.16200000 55.71600000
H 31.64400000 -4.97300000 58.38600000
H 34.36000000 -4.23300000 56.10400000
H 32.67300000 -3.03700000 54.12300000
H 33.33891000 -5.43143000 58.05595000
H 32.92266000 -3.75266200 58.55846000
H 34.21676000 -3.84151300 53.77546000
H 32.68009000 -4.76497700 53.81566000
--
0 1
C 28.25400000 -3.45600000 53.71400000
C 28.74800000 -6.84300000 55.36600000
C 28.07800000 -5.67300000 54.64800000
O 26.91000000 -5.77200000 54.26300000
N 28.79000000 -4.56300000 54.47700000
H 29.72100000 -4.49600000 54.87400000
H 27.34700000 -3.13500000 54.22400000
H 28.21100000 -7.74000000 55.06900000
H 28.99593000 -2.64388400 53.71543000
H 27.96856000 -3.80399000 52.71029000
H 29.80490000 -6.93581600 55.07558000
H 28.63932000 -6.73144500 56.45492000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '008TRP-251HIE-2')] = qcdb.Molecule("""
0 1
C 27.44300000 25.35600000 25.79500000
C 27.24800000 25.85300000 29.56200000
C 27.86800000 25.37900000 27.24700000
O 29.06200000 25.29900000 27.53400000
N 26.91100000 25.57500000 28.15500000
H 26.36200000 25.50200000 25.73300000
H 25.94500000 25.63300000 27.85800000
H 28.24300000 26.30000000 29.59100000
H 27.96718000 26.17629000 25.28279000
H 27.68820000 24.38239000 25.34559000
H 26.56993000 26.61156000 29.98010000
H 27.32039000 24.95969000 30.19977000
--
0 1
C 32.16000000 24.06100000 28.81600000
C 32.25400000 23.97000000 25.01000000
C 32.66900000 23.70100000 26.45000000
O 33.74600000 23.16600000 26.71700000
N 31.82800000 24.10900000 27.39500000
H 30.93300000 24.51700000 27.13900000
H 33.24000000 24.03100000 28.96600000
H 31.17300000 24.10700000 24.98500000
H 31.74934000 24.96112000 29.29678000
H 31.70477000 23.16073000 29.25450000
H 32.76357000 24.88119000 24.66349000
H 32.49434000 23.11411000 24.36216000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '011ILE-014PHE-1')] = qcdb.Molecule("""
0 1
C 6.60700000 -3.99700000 21.99700000
C 10.15300000 -3.37000000 23.27900000
C 8.08100000 -4.24000000 22.31700000
O 8.60500000 -5.33100000 22.08800000
N 8.75100000 -3.23200000 22.87000000
H 6.12500000 -4.97500000 21.96500000
H 8.27600000 -2.34700000 23.01200000
H 10.74700000 -3.64000000 22.40400000
H 6.14211700 -3.40302500 22.79767000
H 6.50064600 -3.53968000 21.00224000
H 10.53565000 -2.41231400 23.66165000
H 10.27309000 -4.17774200 24.01597000
--
0 1
C 7.88900000 -8.33900000 24.05700000
C 9.43800000 -5.63700000 26.29300000
C 9.15700000 -7.00300000 25.66800000
O 9.81200000 -7.98900000 26.01000000
N 8.19800000 -7.07600000 24.74200000
H 7.63600000 -6.25400000 24.53500000
H 7.71400000 -9.11400000 24.80200000
H 10.42600000 -5.68600000 26.75200000
H 6.99501800 -8.24895900 23.42242000
H 8.73123000 -8.69944300 23.44812000
H 9.42975600 -4.82836500 25.54732000
H 8.69941400 -5.44013900 27.08403000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '012LEU-085ASP-1')] = qcdb.Molecule("""
0 1
C 12.00300000 7.41700000 2.33500000
C 12.21000000 3.98800000 0.65700000
C 11.69600000 5.96800000 1.99600000
O 10.80700000 5.37900000 2.61200000
N 12.39600000 5.38800000 1.02300000
H 12.14400000 7.43500000 3.41600000
H 13.08200000 5.93800000 0.52300000
H 11.83700000 3.44500000 1.52600000
H 12.89158000 7.82131400 1.82809900
H 11.13620000 8.05029000 2.09498600
H 11.49247000 3.90083100 -0.17219030
H 13.20110000 3.59431700 0.38729420
--
0 1
C 8.25300000 5.74700000 5.50500000
C 10.05100000 2.62600000 4.39500000
C 9.22000000 3.53900000 5.27200000
O 8.58800000 3.10900000 6.24200000
N 9.15200000 4.80000000 4.87400000
H 9.67500000 5.08600000 4.05200000
H 8.49500000 5.82400000 6.56600000
H 10.55200000 3.23300000 3.64500000
H 8.38614300 6.72893200 5.02742100
H 7.21057300 5.41751000 5.38341900
H 10.79572000 2.06500400 4.97867700
H 9.39303400 1.92446000 3.86121900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '014LYS-018GLU-1')] = qcdb.Molecule("""
0 1
C 16.22000000 16.91300000 11.79900000
C 13.19600000 14.75900000 12.64600000
C 15.38800000 15.68000000 12.13200000
O 15.91800000 14.56800000 12.19500000
N 14.08300000 15.86700000 12.31500000
H 17.16900000 16.55200000 11.39500000
H 13.71300000 16.81100000 12.28100000
H 13.61500000 14.21200000 13.49400000
H 15.71695000 17.53278000 11.04216000
H 16.42626000 17.49011000 12.71246000
H 12.20434000 15.13931000 12.93231000
H 13.12258000 14.03341000 11.82251000
--
0 1
C 16.14000000 10.66600000 12.71800000
C 16.84400000 12.38900000 9.37400000
C 16.87000000 11.29200000 10.43600000
O 17.36600000 10.19000000 10.19800000
N 16.30600000 11.60200000 11.60300000
H 15.98200000 12.55500000 11.73500000
H 17.12100000 10.35800000 13.08500000
H 16.92200000 11.90300000 8.41300000
H 15.61356000 11.20605000 13.51876000
H 15.58750000 9.76263000 12.42023000
H 15.88699000 12.93126000 9.36500000
H 17.68895000 13.07583000 9.52996800
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '014VAL-017GLU-1')] = qcdb.Molecule("""
0 1
C 10.38200000 95.07800000 19.05400000
C 8.57800000 91.68400000 19.21700000
C 8.78800000 93.16800000 18.93600000
O 7.87500000 93.82900000 18.40500000
N 9.98900000 93.67000000 19.26700000
H 10.67400000 93.05100000 19.69900000
H 9.65700000 95.48200000 18.34400000
H 9.47700000 91.31100000 19.70800000
H 10.33263000 95.69007000 19.96665000
H 11.40499000 95.05660000 18.65023000
H 7.70540900 91.52917000 19.86862000
H 8.44270900 91.12988000 18.27644000
--
0 1
C 13.71000000 90.61200000 18.69700000
C 11.31900000 89.13100000 21.24900000
C 12.56400000 90.50900000 19.69300000
O 11.86900000 91.48700000 19.96800000
N 12.37100000 89.32200000 20.25300000
H 13.86200000 89.61600000 18.27900000
H 12.96900000 88.52900000 20.01900000
H 10.45500000 89.73900000 20.98700000
H 13.50555000 91.34077000 17.89882000
H 14.62401000 90.92047000 19.22560000
H 11.01579000 88.07482000 21.29953000
H 11.63536000 89.40124000 22.26727000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '015GLN-018LEU-1')] = qcdb.Molecule("""
0 1
C 1.80300000 4.53500000 38.27400000
C -1.68700000 5.80100000 37.42600000
C 0.52100000 4.83600000 37.53700000
O 0.44900000 4.49100000 36.35200000
N -0.44700000 5.49800000 38.15700000
H 2.58300000 4.47900000 37.51100000
H -0.37100000 5.70900000 39.14900000
H -2.00700000 4.88500000 36.94100000
H 2.05480900 5.34169200 38.97816000
H 1.76967900 3.57664900 38.81294000
H -2.44452800 6.17223900 38.13193000
H -1.48605000 6.52935500 36.62655000
--
0 1
C 2.02300000 6.20200000 33.62800000
C -0.13900000 8.69500000 35.49200000
C 0.50300000 7.92500000 34.35300000
O 0.20900000 8.18000000 33.18000000
N 1.39500000 6.99100000 34.68200000
H 1.65600000 6.85500000 35.65300000
H 2.47200000 6.89800000 32.92200000
H -1.01700000 9.21100000 35.09700000
H 2.81022800 5.56530300 34.05799000
H 1.26451300 5.61665300 33.08757000
H -0.42638430 7.99309000 36.28870000
H 0.57226140 9.43715500 35.88355000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '015LEU-026LEU-1')] = qcdb.Molecule("""
0 1
C 39.68500000 9.51600000 9.12800000
C 36.88800000 12.06900000 8.71200000
C 37.76100000 10.85200000 8.43800000
O 37.42800000 10.03800000 7.57400000
N 38.85000000 10.70600000 9.18500000
H 39.06900000 11.42500000 9.86700000
H 39.66700000 9.09800000 8.12100000
H 37.33900000 12.65900000 9.50900000
H 40.72381000 9.76042500 9.39471100
H 39.32454000 8.72053000 9.79680300
H 36.78938000 12.68195000 7.80394700
H 35.89571000 11.71329000 9.02636800
--
0 1
C 39.89400000 12.81400000 13.62800000
C 39.65000000 15.12100000 10.62300000
C 39.63600000 13.23400000 12.18600000
O 39.13800000 12.44900000 11.37300000
N 39.97100000 14.48000000 11.88800000
H 40.31600000 13.66100000 14.17300000
H 40.36900000 15.06400000 12.62000000
H 39.08400000 14.44300000 9.98800000
H 38.93213000 12.54785000 14.09057000
H 40.60493000 11.97693000 13.69035000
H 39.04096000 16.01985000 10.79947000
H 40.58788000 15.39983000 10.12038000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '017ASN-021LYS-2')] = qcdb.Molecule("""
0 1
C 18.31000000 53.33500000 13.55200000
C 15.15800000 51.25200000 13.89900000
C 17.40800000 52.16400000 13.91800000
O 17.89100000 51.12400000 14.35300000
N 16.11200000 52.31800000 13.67200000
H 19.32100000 52.93600000 13.43500000
H 15.77000000 53.22700000 13.37500000
H 15.29600000 50.87600000 14.91300000
H 18.00289000 53.79188000 12.59966000
H 18.32156000 54.09524000 14.34692000
H 14.12871000 51.63311000 13.82610000
H 15.32087000 50.40273000 13.21914000
--
0 1
C 18.14100000 47.14800000 15.07000000
C 19.40300000 48.50500000 11.74600000
C 19.20000000 47.57500000 12.93200000
O 19.69100000 46.45100000 12.94400000
N 18.42200000 48.01000000 13.91900000
H 18.05200000 48.95500000 13.89000000
H 19.08200000 46.77900000 15.48700000
H 19.70200000 47.88000000 10.90300000
H 17.61988000 47.71872000 15.85276000
H 17.56658000 46.26118000 14.76408000
H 18.45753000 49.00950000 11.49786000
H 20.20791000 49.23261000 11.92684000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '017LEU-025ILE-1')] = qcdb.Molecule("""
0 1
C 7.17000000 24.28800000 3.37300000
C 4.69000000 27.02900000 2.57900000
C 5.88700000 25.09500000 3.42500000
O 4.98800000 24.82000000 4.21500000
N 5.80200000 26.09500000 2.57000000
H 7.14200000 23.76600000 2.41800000
H 6.52900000 26.20600000 1.87300000
H 3.86600000 26.65200000 3.18100000
H 8.05329200 24.94218000 3.41595900
H 7.20100600 23.54889000 4.18710000
H 5.00782900 27.99179000 3.00563500
H 4.32016700 27.16506000 1.55200900
--
0 1
C 2.15600000 22.62800000 3.98800000
C 1.72200000 26.09700000 5.49600000
C 1.39900000 24.65900000 5.10600000
O 0.33200000 24.13600000 5.44200000
N 2.32800000 24.01700000 4.40300000
H 3.20500000 24.48400000 4.20000000
H 1.13100000 22.45900000 3.65100000
H 2.57900000 26.42800000 4.91000000
H 2.84211400 22.38362000 3.16366600
H 2.34216800 21.96301000 4.84423000
H 0.86013660 26.74641000 5.28279400
H 2.01418400 26.14415000 6.55543600
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '019LEU-022MET-1')] = qcdb.Molecule("""
0 1
C 15.07200000 3.59400000 7.20300000
C 18.65000000 4.93300000 7.58500000
C 16.44300000 3.91200000 7.78300000
O 16.73400000 3.48300000 8.90700000
N 17.30400000 4.65300000 7.06700000
H 14.42400000 3.43700000 8.06600000
H 17.04400000 4.96100000 6.13800000
H 19.11400000 3.97900000 7.84500000
H 14.65841000 4.41967300 6.60533400
H 15.10208000 2.66939900 6.60784600
H 19.27722000 5.41750600 6.82220700
H 18.61226000 5.54113500 8.50083200
--
0 1
C 15.95900000 4.70400000 12.62200000
C 17.33800000 7.33700000 10.22600000
C 16.99400000 6.62000000 11.52800000
O 17.01400000 7.26900000 12.58600000
N 16.59900000 5.34800000 11.47400000
H 16.61400000 4.85500000 10.58600000
H 15.93900000 5.37200000 13.48600000
H 18.28000000 7.86400000 10.38200000
H 14.91518000 4.44913000 12.38646000
H 16.50130000 3.79414900 12.91878000
H 17.43170000 6.66521900 9.36001500
H 16.55190000 8.08422700 10.04243000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '023LYS-146SER-2')] = qcdb.Molecule("""
0 1
C 0.57400000 -11.81000000 5.51200000
C 2.98900000 -11.59600000 8.42900000
C 1.66800000 -11.55200000 7.67900000
O 0.59700000 -11.48100000 8.28100000
N 1.74900000 -11.62500000 6.35700000
H 2.66800000 -11.56900000 5.92300000
H -0.29900000 -12.08100000 6.10800000
H 3.79700000 -11.38500000 7.73300000
H 0.34273930 -10.88784000 4.95870300
H 0.77769330 -12.62477000 4.80161000
H 2.99807600 -10.85854000 9.24512700
H 3.16340300 -12.60725000 8.82517500
--
0 1
C 5.24800000 -11.18400000 3.29500000
C 6.86400000 -9.73600000 6.40300000
C 5.38400000 -10.70700000 4.72800000
O 4.46400000 -10.86500000 5.52700000
N 6.52500000 -10.10900000 5.04000000
H 6.24800000 -11.24000000 2.86400000
H 7.25300000 -10.02600000 4.34000000
H 6.01600000 -9.92500000 7.03800000
H 4.76020600 -12.16937000 3.26187800
H 4.67695500 -10.44496000 2.71386000
H 7.67955300 -10.37048000 6.78023800
H 7.13044300 -8.67023000 6.45905500
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '024PHE-028ALA-1')] = qcdb.Molecule("""
0 1
C 13.10800000 32.54900000 28.14000000
C 12.74900000 35.41500000 25.67100000
C 12.61200000 33.37600000 26.94100000
O 11.68000000 32.95400000 26.24100000
N 13.25400000 34.52700000 26.71000000
H 13.63300000 33.17300000 28.85800000
H 13.97900000 34.85100000 27.34800000
H 11.78900000 35.82100000 25.99100000
H 12.21265000 32.12384000 28.61706000
H 13.75589000 31.72402000 27.80886000
H 13.45014000 36.25053000 25.52858000
H 12.57856000 34.88148000 24.72427000
--
0 1
C 8.18500000 33.56600000 24.48600000
C 10.66300000 30.69400000 23.84300000
C 9.37100000 31.51800000 23.84600000
O 8.40500000 31.23100000 23.11500000
N 9.36100000 32.65500000 24.56900000
H 10.15900000 32.90600000 25.14600000
H 7.28900000 33.04600000 24.83300000
H 10.61500000 30.03600000 22.97200000
H 8.36338800 34.44931000 25.11683000
H 8.02420200 33.89262000 23.44799000
H 11.53755000 31.35534000 23.75472000
H 10.73578000 30.06750000 24.74422000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '024THR-041GLU-2')] = qcdb.Molecule("""
0 1
C 1.19400000 22.61400000 8.20600000
C 3.82700000 20.42100000 9.80300000
C 2.28100000 21.57600000 8.29300000
O 2.65400000 20.99200000 7.30100000
N 2.78900000 21.39200000 9.48900000
H 1.21100000 23.22600000 9.10700000
H 2.41600000 21.94700000 10.25500000
H 4.18100000 19.95300000 8.89000000
H 1.38331300 23.25161000 7.32986100
H 0.20395010 22.13755000 8.15314000
H 4.67854600 20.86907000 10.33601000
H 3.34354000 19.68787000 10.46541000
--
0 1
C 2.44000000 18.11300000 4.50400000
C 5.77900000 19.46400000 5.76700000
C 4.73000000 18.81000000 4.86600000
O 5.06900000 18.22100000 3.82800000
N 3.44900000 18.88600000 5.22500000
H 3.19000000 19.39500000 6.06700000
H 2.64600000 17.04700000 4.62100000
H 5.29700000 20.08800000 6.52100000
H 1.44433900 18.32759000 4.91946100
H 2.44285400 18.33914000 3.42750100
H 6.31251500 18.62228000 6.23269500
H 6.45927300 20.07380000 5.15432300
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '025GLY-029SER-2')] = qcdb.Molecule("""
0 1
C 7.13200000 67.30800000 -0.96500000
C 10.74700000 68.19700000 -0.17500000
C 8.63500000 67.16300000 -0.80700000
O 9.18300000 66.07800000 -1.00400000
N 9.30600000 68.25100000 -0.43700000
H 6.67100000 66.32300000 -0.88400000
H 6.93600000 67.69600000 -1.96500000
H 8.81500000 69.13900000 -0.37500000
H 11.25300000 67.75600000 -1.03600000
H 6.68160500 67.99151000 -0.23018490
H 11.14583000 69.21118000 -0.02543690
H 10.93559000 67.53729000 0.68477580
--
0 1
C 11.47700000 62.99700000 -0.75400000
C 8.62100000 63.50200000 1.75700000
C 9.68600000 62.81600000 0.91100000
O 9.91400000 61.62300000 1.08200000
N 10.39200000 63.56600000 0.05400000
H 10.10600000 64.52400000 -0.12400000
H 11.09600000 62.13800000 -1.30800000
H 8.51800000 62.91900000 2.66800000
H 11.85387000 63.73133000 -1.48113600
H 12.30145000 62.64109000 -0.11869770
H 8.90534800 64.52731000 2.03608300
H 7.65143200 63.48974000 1.23758900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '025ILE-070TRP-1')] = qcdb.Molecule("""
0 1
C 6.01900000 -13.17600000 -7.12800000
C 4.25900000 -14.74800000 -4.14500000
C 5.53000000 -14.25700000 -6.16900000
O 5.68200000 -15.44700000 -6.45200000
N 4.95200000 -13.83800000 -5.04500000
H 5.96200000 -12.20800000 -6.62800000
H 4.83400000 -12.84400000 -4.88600000
H 4.82600000 -15.66800000 -3.99700000
H 7.05334900 -13.39867000 -7.42890100
H 5.36553800 -13.16252000 -8.01276300
H 4.07119100 -14.25464000 -3.17994900
H 3.26892500 -14.96352000 -4.57314000
--
0 1
C 6.66100000 -17.72800000 -9.49500000
C 7.06900000 -18.48300000 -5.78500000
C 6.92400000 -18.78600000 -7.26900000
O 7.08500000 -19.93800000 -7.69900000
N 6.63300000 -17.73500000 -8.03700000
H 6.44800000 -16.84900000 -7.57700000
H 6.98900000 -18.69800000 -9.86000000
H 6.58900000 -17.52900000 -5.60200000
H 5.65266600 -17.51183000 -9.87779400
H 7.37585900 -16.95810000 -9.82092300
H 6.58467900 -19.26304000 -5.17922200
H 8.13849500 -18.40056000 -5.54130900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '027VAL-031LEU-1')] = qcdb.Molecule("""
0 1
C 10.66300000 30.69400000 23.84300000
C 8.18500000 33.56600000 24.48600000
C 9.37100000 31.51800000 23.84600000
O 8.40500000 31.23100000 23.11500000
N 9.36100000 32.65500000 24.56900000
H 10.61500000 30.03600000 22.97200000
H 10.15900000 32.90600000 25.14600000
H 7.28900000 33.04600000 24.83300000
H 11.53755000 31.35534000 23.75472000
H 10.73578000 30.06750000 24.74422000
H 8.36338800 34.44931000 25.11683000
H 8.02420200 33.89262000 23.44799000
--
0 1
C 4.81000000 31.03100000 21.67200000
C 7.95800000 31.28100000 19.57600000
C 6.48000000 31.14800000 19.92900000
O 5.62100000 31.06800000 19.03100000
N 6.19900000 31.16400000 21.23000000
H 6.95100000 31.23600000 21.91100000
H 4.38000000 30.11100000 21.27900000
H 8.03200000 31.47500000 18.50400000
H 4.75122500 31.05824000 22.77009000
H 4.19712700 31.85536000 21.27852000
H 8.43335500 32.10899000 20.12233000
H 8.46768900 30.33135000 19.79598000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '027VAL-068GLU-2')] = qcdb.Molecule("""
0 1
C 1.24900000 -16.76400000 -5.34400000
C 4.25900000 -14.74800000 -4.14500000
C 2.89000000 -15.04600000 -4.73700000
O 2.16200000 -14.11100000 -5.10300000
N 2.51800000 -16.32300000 -4.77000000
H 3.20200000 -17.03400000 -4.52000000
H 0.57800000 -15.91500000 -5.48500000
H 4.82600000 -15.66800000 -3.99700000
H 1.41459600 -17.23520000 -6.32407400
H 0.77053450 -17.47086000 -4.65015300
H 4.78275400 -14.06024000 -4.82520000
H 4.07119100 -14.25464000 -3.17994900
--
0 1
C 4.49800000 -20.56900000 -3.98500000
C 7.06900000 -18.48300000 -5.78500000
C 5.18700000 -19.34500000 -4.54600000
O 4.58900000 -18.26300000 -4.62200000
N 6.42700000 -19.51700000 -4.98200000
H 5.26800000 -21.09500000 -3.41800000
H 6.85900000 -20.43400000 -4.92500000
H 6.58900000 -17.52900000 -5.60200000
H 3.70499100 -20.25497000 -3.29036000
H 4.15245500 -21.27809000 -4.75167800
H 8.13849500 -18.40056000 -5.54130900
H 6.96417200 -18.70205000 -6.85785900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '029GLU-032VAL-1')] = qcdb.Molecule("""
0 1
C 5.68300000 7.08200000 2.74100000
C 2.70200000 8.99900000 1.32500000
C 4.86500000 8.21300000 2.12400000
O 5.38800000 9.30900000 1.92800000
N 3.58100000 7.97000000 1.86200000
H 6.49700000 7.55500000 3.29400000
H 3.21700000 7.03400000 2.00200000
H 3.17500000 9.43700000 0.44400000
H 5.07648700 6.49132900 3.44331800
H 6.12600800 6.44481700 1.96142200
H 1.73981700 8.56334900 1.01773600
H 2.55311400 9.80169100 2.06223800
--
0 1
C 6.04200000 11.71500000 4.59100000
C 2.33600000 10.75500000 4.70200000
C 3.59600000 11.62200000 4.73100000
O 3.50700000 12.85200000 4.80600000
N 4.76800000 10.99100000 4.63400000
H 4.77300000 9.97500000 4.59500000
H 6.09800000 12.36300000 5.46600000
H 1.49600000 11.41900000 4.49500000
H 6.90442800 11.03316000 4.62726000
H 6.09301700 12.37176000 3.71005400
H 2.40736900 10.00750000 3.89816100
H 2.15798000 10.27384000 5.67503500
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '030TRP-178GLY-2')] = qcdb.Molecule("""
0 1
C 48.55800000 20.43700000 27.72000000
C 49.42900000 23.30200000 25.41700000
C 49.29300000 22.44600000 26.64900000
O 49.66600000 22.89100000 27.73100000
N 48.73300000 21.25500000 26.53200000
H 48.43900000 20.89900000 25.62600000
H 49.13700000 20.85700000 28.53100000
H 49.02700000 22.76300000 24.55500000
H 47.50412000 20.44059000 28.03516000
H 48.94433000 19.41797000 27.57057000
H 48.86150000 24.22684000 25.59757000
H 50.49582000 23.50705000 25.24422000
--
0 1
C 46.91000000 18.45700000 22.92300000
C 46.99900000 22.00400000 21.65200000
C 47.26200000 19.92500000 22.86800000
O 47.97300000 20.45000000 23.72500000
N 46.74800000 20.58800000 21.84400000
H 47.35100000 17.96200000 22.05600000
H 45.82600000 18.39600000 22.83300000
H 46.17900000 20.09300000 21.16600000
H 47.24700000 22.46000000 22.60400000
H 47.23510000 17.94775000 23.84223000
H 47.83769000 22.16152000 20.95789000
H 46.11238000 22.51262000 21.24554000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '033ASN-036TRP-2')] = qcdb.Molecule("""
0 1
C -15.84200000 -16.31900000 11.52700000
C -14.66100000 -17.23500000 8.03600000
C -15.06100000 -16.27300000 10.22700000
O -14.11900000 -15.49600000 10.09500000
N -15.43600000 -17.11400000 9.26800000
H -16.62900000 -17.07200000 11.44700000
H -16.19400000 -17.76200000 9.44200000
H -13.61300000 -17.40400000 8.29400000
H -15.14067000 -16.58153000 12.33274000
H -16.33130000 -15.35410000 11.72589000
H -15.01129000 -18.09848000 7.45145600
H -14.69713000 -16.32606000 7.41751600
--
0 1
C -14.81600000 -11.35000000 9.08200000
C -11.55600000 -11.57000000 11.05000000
C -13.82900000 -11.74800000 10.16200000
O -14.18600000 -12.49300000 11.07300000
N -12.59200000 -11.26400000 10.06400000
H -14.31300000 -10.68000000 8.38500000
H -12.36700000 -10.60800000 9.32200000
H -11.85500000 -12.42300000 11.66100000
H -15.16270000 -12.26473000 8.57893800
H -15.66921000 -10.82007000 9.53056500
H -10.60806000 -11.83272000 10.55767000
H -11.39262000 -10.72477000 11.73475000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '033VAL-115VAL-1')] = qcdb.Molecule("""
0 1
C 3.50000000 -15.42200000 -8.51000000
C 6.13100000 -14.90800000 -5.84500000
C 4.74700000 -15.67800000 -7.69300000
O 5.48800000 -16.63000000 -7.94400000
N 4.98700000 -14.79900000 -6.73400000
H 2.98500000 -14.54900000 -8.11300000
H 4.29600000 -14.08000000 -6.53900000
H 6.82200000 -15.64400000 -6.24400000
H 3.82476300 -15.22699000 -9.54271500
H 2.79753700 -16.26812000 -8.48486100
H 6.68485000 -13.96160000 -5.75792600
H 5.79784000 -15.27092000 -4.86148900
--
0 1
C 6.70200000 -18.82500000 -10.87800000
C 8.96800000 -16.86100000 -8.52700000
C 8.55800000 -17.77100000 -9.67700000
O 9.41400000 -18.41500000 -10.29300000
N 7.26400000 -17.85600000 -9.94300000
H 6.61100000 -17.32000000 -9.37700000
H 7.48300000 -19.33800000 -11.44000000
H 8.07700000 -16.42400000 -8.07400000
H 6.11234300 -19.56737000 -10.32016000
H 6.04861200 -18.28619000 -11.57997000
H 9.49428800 -17.49996000 -7.80259900
H 9.62625800 -16.05438000 -8.88205600
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '035TRP-056ILE-1')] = qcdb.Molecule("""
0 1
C 26.94200000 3.32900000 60.85700000
C 23.36400000 4.46100000 60.67500000
C 25.64000000 3.92200000 61.37000000
O 25.42900000 4.11100000 62.57300000
N 24.76500000 4.19500000 60.41200000
H 27.22000000 3.86700000 59.95300000
H 25.02900000 3.97900000 59.45500000
H 23.17300000 4.49000000 61.74800000
H 27.73424000 3.40537800 61.61629000
H 26.76701000 2.27547500 60.59344000
H 23.07798000 5.43057000 60.24126000
H 22.78204000 3.63957300 60.23163000
--
0 1
C 25.57300000 1.32400000 65.13200000
C 23.05800000 4.13700000 65.27600000
C 23.71400000 2.82900000 65.62100000
O 23.23400000 2.07500000 66.47400000
N 24.83200000 2.56700000 64.96700000
H 25.16900000 3.22600000 64.27100000
H 25.22900000 0.77300000 66.00000000
H 23.34500000 4.41800000 64.26200000
H 25.44655000 0.69534950 64.23824000
H 26.64101000 1.56951800 65.22732000
H 21.96725000 4.01821300 65.35444000
H 23.48034000 4.88360800 65.96463000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '037PRO-041ALA-1')] = qcdb.Molecule("""
0 1
C 1.45400000 4.71900000 34.53000000
C 3.13000000 7.08600000 32.05200000
C 1.84000000 5.40400000 33.22100000
O 1.32400000 5.02600000 32.16500000
N 2.69900000 6.41100000 33.26800000
H 1.21000000 3.67600000 34.32800000
H 3.04100000 6.73500000 34.16200000
H 2.25900000 7.29900000 31.42900000
H 2.25703800 4.78781000 35.27860000
H 0.59452870 5.20371900 35.01617000
H 3.61697200 8.04335100 32.28935000
H 3.79117200 6.41541400 31.48352000
--
0 1
C 1.18400000 4.22900000 28.45700000
C 3.04300000 1.89200000 30.88400000
C 2.30300000 2.39200000 29.64800000
O 2.12700000 1.63200000 28.69600000
N 1.86300000 3.66100000 29.62200000
H 1.95300000 4.23600000 30.45200000
H 0.36500000 3.56500000 28.17100000
H 3.62500000 1.01900000 30.57900000
H 0.75336240 5.20646700 28.71989000
H 1.86135100 4.31048600 27.59412000
H 3.71345000 2.67305600 31.27188000
H 2.30265300 1.59170400 31.64011000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '038ALA-041GLY-1')] = qcdb.Molecule("""
0 1
C 17.65300000 1.60500000 -0.70200000
C 15.39900000 -1.42800000 -0.29600000
C 16.38900000 0.75300000 -0.62700000
O 15.27600000 1.25100000 -0.74500000
N 16.54900000 -0.54500000 -0.39900000
H 17.36000000 2.64900000 -0.58200000
H 17.48800000 -0.93600000 -0.36800000
H 14.79900000 -1.35800000 -1.20500000
H 18.36375000 1.32388100 0.08907477
H 18.14824000 1.48370200 -1.67669100
H 15.74769000 -2.46461400 -0.17831850
H 14.74806000 -1.12601200 0.53771800
--
0 1
C 13.83700000 3.27200000 2.04300000
C 14.33400000 -0.32700000 3.19500000
C 13.71500000 1.04600000 3.00400000
O 12.57400000 1.27300000 3.44000000
N 14.41100000 1.96700000 2.33500000
H 15.37200000 1.77400000 2.06400000
H 13.55000000 3.77000000 2.97000000
H 14.59000000 3.85800000 1.55800000
H 13.50500000 -1.02800000 3.31800000
H 12.95501000 3.19940900 1.38967700
H 14.91210000 -0.61979280 2.30613800
H 15.01510000 -0.47284690 4.04637200
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '038GLU-047GLU-2')] = qcdb.Molecule("""
0 1
C -16.11100000 27.50200000 -23.68000000
C -19.81800000 28.30500000 -23.42700000
C -17.57900000 27.62700000 -24.05100000
O -17.97700000 27.26800000 -25.14600000
N -18.39800000 28.13100000 -23.14300000
H -16.07300000 27.42500000 -22.59400000
H -18.03600000 28.47400000 -22.25800000
H -20.06200000 28.01900000 -24.45000000
H -15.66274000 26.61151000 -24.14486000
H -15.56511000 28.41564000 -23.95797000
H -20.44833000 27.71065000 -22.74918000
H -20.08475000 29.36545000 -23.30747000
--
0 1
C -17.09400000 26.75600000 -28.46700000
C -19.69700000 24.69900000 -26.61100000
C -18.90800000 25.25800000 -27.78600000
O -19.13600000 24.89500000 -28.94000000
N -17.96900000 26.13900000 -27.48500000
H -17.81700000 26.37700000 -26.52100000
H -17.21900000 26.27900000 -29.44000000
H -19.53500000 25.34800000 -25.75200000
H -17.31758000 27.82730000 -28.57807000
H -16.04417000 26.62794000 -28.16457000
H -20.77290000 24.68317000 -26.83945000
H -19.31530000 23.70215000 -26.34532000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '039SER-046MET-1')] = qcdb.Molecule("""
0 1
C 37.13200000 14.35600000 -9.09000000
C 37.95400000 10.90500000 -10.49300000
C 36.97200000 13.07700000 -9.89500000
O 35.97000000 12.91200000 -10.57200000
N 37.96700000 12.20500000 -9.82700000
H 38.12900000 14.38400000 -8.64600000
H 38.74600000 12.40400000 -9.21500000
H 36.96600000 10.70700000 -10.89800000
H 36.95649000 15.24861000 -9.70842300
H 36.39719000 14.34813000 -8.27147300
H 38.70130000 10.84719000 -11.29811000
H 38.20371000 10.13707000 -9.74605600
--
0 1
C 32.75800000 11.46200000 -10.10200000
C 34.57500000 10.81700000 -13.39000000
C 33.45800000 10.81100000 -12.34800000
O 32.36000000 10.30800000 -12.60000000
N 33.73400000 11.39100000 -11.18300000
H 34.65700000 11.78700000 -11.03800000
H 32.02300000 10.66300000 -10.19700000
H 35.46500000 11.27400000 -12.95300000
H 33.26581000 11.34828000 -9.13287600
H 32.21483000 12.41853000 -10.10563000
H 34.81162000 9.78669800 -13.69412000
H 34.25590000 11.43015000 -14.24570000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '040THR-048VAL-2')] = qcdb.Molecule("""
0 1
C 7.24400000 -6.35700000 9.43600000
C 8.35500000 -4.20300000 12.36200000
C 7.42800000 -5.90300000 10.88200000
O 6.82800000 -6.48300000 11.80000000
N 8.22400000 -4.85900000 11.07700000
H 7.92400000 -5.79500000 8.79500000
H 8.75800000 -4.49000000 10.29500000
H 7.63700000 -4.61500000 13.06400000
H 7.43872200 -7.43736800 9.36608100
H 6.21398500 -6.12580100 9.12678100
H 9.36929100 -4.33457600 12.76685000
H 8.15464700 -3.12719300 12.25021000
--
0 1
C 3.78500000 -6.44400000 13.96100000
C 7.27600000 -6.83600000 15.43900000
C 5.75700000 -6.85100000 15.34700000
O 5.07200000 -7.13400000 16.32800000
N 5.23100000 -6.59400000 14.15400000
H 5.86000000 -6.39800000 13.38200000
H 3.27500000 -6.67300000 14.89800000
H 7.68900000 -6.46100000 14.49800000
H 3.49436200 -5.41141400 13.71749000
H 3.33258800 -7.14564000 13.24474000
H 7.57248100 -6.17648200 16.26794000
H 7.65234400 -7.85801800 15.59342000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '040THR-049GLN-2')] = qcdb.Molecule("""
0 1
C 7.24400000 -6.35700000 9.43600000
C 8.61000000 -9.79500000 8.59000000
C 8.47400000 -8.29300000 8.59900000
O 9.25100000 -7.59500000 7.94800000
N 7.50300000 -7.79400000 9.34300000
H 6.90800000 -8.42600000 9.87200000
H 7.92400000 -5.79500000 8.79500000
H 7.76400000 -10.23900000 9.11900000
H 6.21398500 -6.12580100 9.12678100
H 7.37657100 -6.02989500 10.47784000
H 8.64695400 -10.12382000 7.54094700
H 9.54550000 -10.07275000 9.09763600
--
0 1
C 3.46200000 -9.09800000 11.28000000
C 5.20700000 -12.30500000 10.21500000
C 4.60200000 -10.05000000 10.92500000
O 5.76500000 -9.63700000 10.81600000
N 4.27000000 -11.31900000 10.73100000
H 2.67700000 -9.66500000 11.78600000
H 3.31500000 -11.61700000 10.88600000
H 5.92400000 -11.79500000 9.57100000
H 3.85491800 -8.33492000 11.96799000
H 3.03655100 -8.60627500 10.39276000
H 5.77137800 -12.82757000 11.00138000
H 4.65710300 -13.03771000 9.60610800
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '041GLY-045LEU-2')] = qcdb.Molecule("""
0 1
C 13.83700000 3.27200000 2.04300000
C 11.50000000 2.16700000 -0.76900000
C 12.62200000 3.17200000 1.14300000
O 11.61700000 3.85600000 1.36000000
N 12.67500000 2.32900000 0.10300000
H 13.55000000 3.77000000 2.97000000
H 14.59000000 3.85800000 1.55800000
H 13.53700000 1.81900000 -0.09100000
H 11.16200000 3.15200000 -1.10700000
H 14.27088000 2.28557400 2.26371700
H 11.72368000 1.55384000 -1.65443800
H 10.66302000 1.74269900 -0.19503180
--
0 1
C 8.04700000 5.34400000 1.30800000
C 9.26600000 3.02800000 4.07400000
C 8.37800000 4.00900000 3.30800000
O 7.28400000 4.35600000 3.74500000
N 8.84600000 4.45000000 2.14200000
H 9.77500000 4.17200000 1.83800000
H 7.77900000 6.22500000 1.89300000
H 8.64000000 2.57400000 4.84500000
H 8.62430600 5.66496500 0.42839820
H 7.09836000 4.87435500 1.00880800
H 9.63134800 2.22771300 3.41365000
H 10.10993000 3.52005200 4.57964100
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '041LEU-045LEU-1')] = qcdb.Molecule("""
0 1
C 36.48200000 37.02700000 7.19500000
C 32.85400000 36.41300000 8.20500000
C 35.01500000 36.60900000 7.07000000
O 34.63600000 35.94700000 6.10200000
N 34.20500000 36.96500000 8.06700000
H 36.88100000 37.13600000 6.18500000
H 34.60600000 37.44000000 8.86500000
H 32.96600000 35.34500000 8.38900000
H 36.56172000 37.99564000 7.71015400
H 37.06618000 36.25545000 7.71791600
H 32.33727000 36.83410000 9.08002200
H 32.23854000 36.49906000 7.29736300
--
0 1
C 33.35500000 32.73500000 4.49900000
C 33.56700000 36.12000000 2.79500000
C 33.30900000 34.62700000 2.97400000
O 32.88400000 33.92500000 2.05200000
N 33.53300000 34.14500000 4.19400000
H 33.86100000 34.77300000 4.92000000
H 33.88700000 32.15100000 3.74800000
H 33.12500000 36.42700000 1.84600000
H 33.78742000 32.52023000 5.48737800
H 32.29491000 32.44398000 4.46000500
H 33.08971000 36.66644000 3.62180000
H 34.64620000 36.33014000 2.76080800
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '042LEU-047ILE-2')] = qcdb.Molecule("""
0 1
C 27.98600000 25.44300000 -1.06900000
C 27.41300000 29.03600000 0.02400000
C 27.55500000 26.63500000 -0.22400000
O 26.97700000 26.46100000 0.84900000
N 27.82400000 27.84600000 -0.70100000
H 27.25800000 24.65500000 -0.87100000
H 28.38000000 27.94300000 -1.54400000
H 27.65500000 28.92900000 1.08400000
H 27.98148000 25.67219000 -2.14484900
H 28.98297000 25.09248000 -0.76373210
H 27.93231000 29.92357000 -0.36656000
H 26.32263000 29.15515000 -0.05904148
--
0 1
C 27.12400000 24.69000000 4.01500000
C 24.61500000 27.52600000 3.59800000
C 25.41000000 26.42500000 4.28700000
O 25.25600000 26.17700000 5.48300000
N 26.25800000 25.75500000 3.51300000
H 26.29600000 25.99600000 2.52600000
H 26.68400000 24.21300000 4.89200000
H 25.26200000 28.40300000 3.54400000
H 27.25983000 23.93366000 3.22791800
H 28.07774000 25.14166000 4.32546900
H 24.32018000 27.24857000 2.57520400
H 23.72691000 27.78661000 4.19245400
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '044SER-047GLU-1')] = qcdb.Molecule("""
0 1
C -4.41100000 -1.31100000 3.89100000
C -2.56600000 0.77800000 1.28300000
C -4.08700000 -0.59800000 2.56700000
O -4.87600000 -0.61100000 1.62300000
N -2.93400000 0.07100000 2.50000000
H -5.14900000 -2.08900000 3.68800000
H -2.41400000 0.23300000 3.35700000
H -3.40000000 1.38500000 0.94800000
H -3.53373000 -1.76463100 4.37537300
H -4.87483900 -0.58014620 4.56975300
H -1.66523100 1.39371600 1.42267600
H -2.38752400 0.02507657 0.50117360
--
0 1
C -5.30200000 -3.26000000 -0.85800000
C -1.62000000 -2.49700000 -0.34800000
C -2.92200000 -2.98600000 -1.01900000
O -2.96700000 -3.33800000 -2.19900000
N -4.00500000 -2.98100000 -0.26300000
H -3.95000000 -2.69900000 0.70600000
H -5.22600000 -4.10500000 -1.54700000
H -0.97900000 -2.11000000 -1.13900000
H -6.02596200 -3.53589800 -0.07712933
H -5.68418700 -2.41475100 -1.44917400
H -1.77867100 -1.68076000 0.37212200
H -1.10755600 -3.31988200 0.17187120
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '044TRP-054LEU-1')] = qcdb.Molecule("""
0 1
C 10.95000000 -17.77800000 14.61300000
C 8.09500000 -17.57500000 17.10300000
C 9.73000000 -18.22000000 15.39800000
O 9.33700000 -19.39000000 15.34600000
N 9.15700000 -17.28500000 16.14700000
H 11.04400000 -16.70100000 14.73600000
H 9.54800000 -16.34800000 16.13300000
H 7.88900000 -18.64300000 17.12000000
H 11.83458000 -18.28799000 15.02219000
H 10.81699000 -17.96678000 13.53751000
H 8.42178300 -17.28645000 18.11293000
H 7.16770200 -17.04780000 16.83434000
--
0 1
C 10.86300000 -22.79600000 14.63400000
C 8.21700000 -22.12500000 17.25000000
C 9.09500000 -22.92200000 16.29800000
O 9.07200000 -24.15500000 16.27100000
N 9.88700000 -22.20000000 15.52000000
H 9.81900000 -21.18700000 15.55200000
H 10.78000000 -23.87900000 14.66100000
H 8.35200000 -21.07100000 17.01400000
H 10.68926000 -22.44134000 13.60734000
H 11.86068000 -22.50299000 14.99285000
H 7.15596500 -22.39611000 17.14654000
H 8.57411400 -22.27476000 18.27958000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '048GLU-052LYS-1')] = qcdb.Molecule("""
0 1
C 29.19600000 -4.52700000 -8.01800000
C 30.56800000 -5.20200000 -4.49700000
C 29.56100000 -5.28400000 -6.71900000
O 29.21100000 -6.46300000 -6.56200000
N 30.18000000 -4.58900000 -5.75600000
H 28.33500000 -5.03100000 -8.46100000
H 30.48000000 -3.64400000 -5.95100000
H 31.12100000 -6.11400000 -4.73200000
H 28.93132000 -3.49150700 -7.75781500
H 30.02741000 -4.54496500 -8.73802700
H 31.25723000 -4.56627900 -3.92182400
H 29.69681000 -5.52679000 -3.90918000
--
0 1
C 28.28100000 -9.83500000 -5.01600000
C 25.58300000 -7.16200000 -5.57000000
C 26.25400000 -8.54400000 -5.36800000
O 25.56900000 -9.57900000 -5.29400000
N 27.58200000 -8.56000000 -5.20700000
H 28.11800000 -7.70900000 -5.35700000
H 27.81800000 -10.58500000 -5.66300000
H 24.54500000 -7.26700000 -5.25000000
H 29.34249000 -9.78675100 -5.30045600
H 28.17246000 -10.21160000 -3.98818900
H 26.06876000 -6.39287400 -4.95155100
H 25.58721000 -6.87263200 -6.63124900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '051ALA-054VAL-1')] = qcdb.Molecule("""
0 1
C 11.19000000 25.57800000 16.41500000
C 11.03900000 29.37100000 16.32400000
C 10.62200000 26.98500000 16.41900000
O 9.40700000 27.16400000 16.50900000
N 11.48500000 27.98400000 16.29700000
H 10.43800000 24.94100000 15.95400000
H 12.47400000 27.79300000 16.18300000
H 10.24500000 29.45700000 17.07000000
H 12.10912000 25.48662000 15.81761000
H 11.34264000 25.22586000 17.44587000
H 11.84798000 30.03823000 16.65618000
H 10.58828000 29.70976000 15.37949000
--
0 1
C 6.39400000 27.35400000 13.71200000
C 3.59400000 27.50000000 16.23200000
C 5.69100000 27.63400000 15.02000000
O 6.30800000 28.04200000 16.02200000
N 4.39500000 27.37700000 15.02700000
H 5.79400000 27.77400000 12.90900000
H 3.92500000 27.14300000 14.15800000
H 4.23000000 27.46900000 17.12000000
H 7.38353000 27.83373000 13.73832000
H 6.45338400 26.26317000 13.58333000
H 3.05653700 28.45976000 16.23055000
H 2.88687400 26.65965000 16.29349000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '051ALA-055ASN-1')] = qcdb.Molecule("""
0 1
C 15.43500000 31.69400000 28.98700000
C 18.02000000 32.43800000 26.28000000
C 16.54400000 32.41200000 28.22200000
O 17.05600000 33.43400000 28.66700000
N 16.94500000 31.87500000 27.07200000
H 15.02000000 32.40600000 29.70300000
H 16.49700000 31.01700000 26.75900000
H 18.89500000 32.58600000 26.91400000
H 14.63110000 31.37813000 28.30585000
H 15.83188000 30.83962000 29.55490000
H 18.28187000 31.71785000 25.49082000
H 17.73736000 33.42688000 25.88983000
--
0 1
C 18.69200000 36.91200000 28.75800000
C 14.96700000 36.73500000 27.93400000
C 16.29200000 37.30600000 28.41700000
O 16.37800000 38.47000000 28.76200000
N 17.35400000 36.50400000 28.36800000
H 17.21000000 35.53100000 28.11800000
H 18.64700000 37.38300000 29.74400000
H 14.36000000 37.58000000 27.59900000
H 19.32477000 36.01379000 28.81109000
H 19.15022000 37.62747000 28.05934000
H 15.13268000 36.04503000 27.09347000
H 14.44896000 36.21332000 28.75222000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '052CYS-056ALA-1')] = qcdb.Molecule("""
0 1
C 26.72000000 17.60100000 -3.75600000
C 26.45300000 15.64600000 -7.03100000
C 26.60100000 16.44500000 -4.74700000
O 26.50400000 15.29500000 -4.32700000
N 26.55200000 16.73200000 -6.05900000
H 27.09600000 17.17500000 -2.82400000
H 26.55000000 17.70000000 -6.36300000
H 25.59500000 15.01900000 -6.78400000
H 27.40527000 18.39530000 -4.08689700
H 25.72790000 18.02497000 -3.54153100
H 26.29104000 16.06583000 -8.03474900
H 27.33872000 14.99450000 -6.99856900
--
0 1
C 26.29500000 11.22500000 -4.33200000
C 29.47700000 13.05300000 -3.31400000
C 28.49500000 11.91700000 -3.58300000
O 28.77600000 10.75200000 -3.29800000
N 27.31000000 12.25000000 -4.09700000
H 27.09800000 13.22300000 -4.29400000
H 26.10000000 10.69600000 -3.39600000
H 30.46400000 12.61500000 -3.15100000
H 25.36511000 11.71534000 -4.65583800
H 26.63023000 10.48275000 -5.07138000
H 29.52301000 13.76051000 -4.15501800
H 29.15797000 13.56143000 -2.39219900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '054ARG-062GLN-1')] = qcdb.Molecule("""
0 1
C -5.93600000 14.71300000 11.54100000
C -7.26700000 11.13900000 11.56900000
C -5.94500000 13.19300000 11.45500000
O -4.90300000 12.57200000 11.30100000
N -7.11800000 12.58900000 11.57200000
H -6.95800000 15.07200000 11.52700000
H -7.94600000 13.16400000 11.70600000
H -6.33700000 10.65900000 11.27000000
H -5.45554200 15.04857000 12.47189000
H -5.42263200 15.16711000 10.68063000
H -7.55862900 10.74068000 12.55200000
H -8.02788900 10.89217000 10.81394000
--
0 1
C -1.35200000 12.46600000 11.67100000
C -3.58200000 9.31000000 11.71300000
C -2.31700000 10.18000000 11.90600000
O -1.24100000 9.68200000 12.23900000
N -2.45400000 11.49100000 11.70900000
H -3.37700000 11.84900000 11.50300000
H -0.42700000 11.95300000 11.40400000
H -4.39300000 9.97900000 11.43200000
H -1.55580100 13.25626000 10.93347000
H -1.22149900 12.98224000 12.63353000
H -3.45255300 8.55740200 10.92127000
H -3.85167500 8.81225000 12.65614000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '055ASN-058GLU-2')] = qcdb.Molecule("""
0 1
C 3.19200000 17.07400000 -9.88600000
C 5.08000000 20.00600000 -8.31000000
C 4.31100000 18.03600000 -9.50600000
O 5.45500000 17.83700000 -9.93200000
N 4.03100000 19.04300000 -8.66900000
H 3.23300000 16.30400000 -9.11900000
H 3.09700000 19.15000000 -8.29000000
H 5.40500000 20.48900000 -9.23400000
H 2.17964000 17.50367000 -9.86338600
H 3.40369000 16.59269000 -10.85219000
H 4.70588400 20.79572000 -7.64188500
H 5.97005700 19.52724000 -7.87573800
--
0 1
C 9.03100000 16.38600000 -9.35400000
C 7.29200000 17.70300000 -6.23800000
C 8.40400000 17.23400000 -7.16100000
O 9.55900000 17.14700000 -6.74400000
N 8.06200000 16.93000000 -8.41100000
H 7.09600000 17.02900000 -8.69800000
H 9.54200000 15.53700000 -8.89500000
H 7.70000000 18.51200000 -5.63400000
H 8.51880300 16.03279000 -10.26114000
H 9.80257100 17.12296000 -9.62152600
H 6.43562400 18.10098000 -6.80212100
H 7.02139000 16.89545000 -5.54184000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '060LEU-064TYR-1')] = qcdb.Molecule("""
0 1
C 26.99500000 5.04200000 -5.25200000
C 30.19300000 4.10900000 -7.06200000
C 28.06600000 4.21300000 -5.93800000
O 27.96100000 2.98900000 -6.01300000
N 29.12300000 4.85700000 -6.41300000
H 26.49100000 4.37700000 -4.55500000
H 29.12500000 5.87000000 -6.44800000
H 29.77000000 3.49600000 -7.86000000
H 27.43791000 5.87827900 -4.69122800
H 26.25463000 5.41182500 -5.97662900
H 30.89245000 4.82784200 -7.51370000
H 30.71154000 3.43933300 -6.36010300
--
0 1
C 27.08700000 -0.08000000 -5.13600000
C 29.22300000 1.16000000 -2.22300000
C 28.29800000 0.31100000 -3.06400000
O 27.86700000 -0.74100000 -2.57100000
N 28.02000000 0.70600000 -4.31100000
H 28.33800000 1.60500000 -4.65100000
H 26.87700000 -1.04800000 -4.68000000
H 29.87500000 0.45300000 -1.70700000
H 26.12878000 0.44577620 -5.25996300
H 27.48949000 -0.29528570 -6.13682600
H 29.80564000 1.88508100 -2.81018700
H 28.62863000 1.67276100 -1.45241500
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '060TYR-064LEU-2')] = qcdb.Molecule("""
0 1
C 0.74400000 20.88200000 9.46700000
C 3.82900000 19.04800000 8.16100000
C 1.69600000 19.73500000 9.12300000
O 1.44700000 18.57500000 9.47800000
N 2.82000000 20.06000000 8.47800000
H 0.03500000 20.51800000 10.21200000
H 2.96300000 21.01600000 8.16900000
H 3.36900000 18.28200000 7.53800000
H 1.30436300 21.72894000 9.88971700
H 0.18058210 21.20498000 8.57916800
H 4.65839300 19.49515000 7.59340600
H 4.20918500 18.55045000 9.06537900
--
0 1
C 1.86700000 14.55400000 9.81100000
C 1.62200000 17.04600000 12.67600000
C 1.63700000 15.71000000 11.95000000
O 1.54000000 14.64800000 12.57400000
N 1.78300000 15.76400000 10.62500000
H 1.82800000 16.67400000 10.17600000
H 0.95000000 13.97500000 9.93200000
H 1.73100000 16.86900000 13.74700000
H 0.65600000 17.52100000 12.49900000
H 2.00216700 14.80708000 8.74907700
H 2.69819000 13.91906000 10.15156000
H 2.41953600 17.71840000 12.32698000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '061VAL-064TYR-2')] = qcdb.Molecule("""
0 1
C 27.19000000 8.05900000 14.90900000
C 30.05500000 6.38400000 13.02700000
C 28.60200000 7.63200000 14.54300000
O 29.56400000 7.99700000 15.22000000
N 28.74700000 6.84300000 13.48900000
H 26.49400000 7.64200000 14.18100000
H 27.92900000 6.62000000 12.93000000
H 30.58500000 5.91700000 13.86500000
H 26.96984000 7.69081000 15.92190000
H 27.09454000 9.15434600 14.87576000
H 29.91740000 5.63481800 12.23341000
H 30.66991000 7.21521400 12.65154000
--
0 1
C 31.65200000 11.35800000 15.03100000
C 33.02500000 8.66700000 12.69000000
C 32.80300000 9.95400000 13.45100000
O 33.58700000 10.87600000 13.23500000
N 31.82100000 10.08800000 14.34800000
H 31.21400000 9.31100000 14.57600000
H 31.75600000 12.16100000 14.29800000
H 34.03700000 8.31700000 12.89800000
H 32.94400000 8.86800000 11.62100000
H 30.63884000 11.44243000 15.45098000
H 32.39121000 11.52107000 15.82911000
H 32.30761000 7.89313400 13.00061000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '062LEU-066LYS-2')] = qcdb.Molecule("""
0 1
C 17.65400000 16.07700000 -4.70500000
C 21.17800000 15.82600000 -3.21600000
C 18.76700000 15.83400000 -3.68000000
O 18.49900000 15.43400000 -2.54700000
N 20.02000000 16.06100000 -4.08500000
H 17.53500000 17.15800000 -4.78700000
H 20.17300000 16.38000000 -5.03300000
H 21.16100000 14.77700000 -2.92300000
H 17.92643000 15.67964000 -5.69388200
H 16.70656000 15.64038000 -4.35613000
H 22.11540000 16.07129000 -3.73669600
H 21.14046000 16.40209000 -2.27967200
--
0 1
C 19.20600000 13.81200000 0.82900000
C 17.65800000 17.31000000 0.68300000
C 18.11400000 15.96100000 1.23700000
O 17.91100000 15.67800000 2.41500000
N 18.72500000 15.12600000 0.39600000
H 18.82400000 15.39200000 -0.58000000
H 18.40600000 13.30400000 1.37200000
H 17.51800000 17.96400000 1.54500000
H 19.48015000 13.19193000 -0.03723072
H 20.05264000 13.88387000 1.52759000
H 18.40326000 17.75670000 0.00843105
H 16.69298000 17.18229000 0.17071660
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '064GLN-067ARG-1')] = qcdb.Molecule("""
0 1
C 10.81800000 -25.83400000 -6.60000000
C 14.08600000 -27.13200000 -5.21000000
C 11.83700000 -26.33500000 -5.59400000
O 11.54600000 -26.46100000 -4.39700000
N 13.03400000 -26.64400000 -6.08700000
H 9.98800000 -25.39600000 -6.04100000
H 13.19300000 -26.62000000 -7.08800000
H 13.69600000 -27.96300000 -4.62000000
H 11.25422000 -25.07493000 -7.26597200
H 10.44391000 -26.68721000 -7.18487700
H 14.94122000 -27.49924000 -5.79629000
H 14.40518000 -26.34161000 -4.51472000
--
0 1
C 11.57400000 -23.68400000 -1.98900000
C 14.96000000 -23.69900000 -3.79900000
C 13.93100000 -23.61200000 -2.67200000
O 14.30600000 -23.41800000 -1.51800000
N 12.64300000 -23.71300000 -3.00300000
H 12.39500000 -23.79800000 -3.98800000
H 11.64600000 -22.75300000 -1.41700000
H 15.93300000 -23.88700000 -3.34000000
H 10.58182000 -23.72648000 -2.46204900
H 11.68063000 -24.50391000 -1.26347700
H 14.71306000 -24.52340000 -4.48411700
H 15.01139000 -22.74833000 -4.34998800
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '064TYR-067GLU-1')] = qcdb.Molecule("""
0 1
C 31.49500000 -10.17100000 9.56100000
C 34.83300000 -11.75500000 8.70300000
C 32.51500000 -11.24200000 9.19800000
O 32.14300000 -12.38700000 8.95000000
N 33.79300000 -10.86500000 9.14600000
H 32.01200000 -9.26900000 9.87800000
H 34.02500000 -9.90000000 9.35500000
H 35.81500000 -11.28900000 8.79700000
H 34.80600000 -12.69700000 9.25100000
H 30.89282000 -9.98786000 8.65886700
H 30.83944000 -10.49806000 10.38153000
H 34.59261000 -11.90902000 7.64069500
--
0 1
C 30.20800000 -14.32300000 6.30500000
C 33.86000000 -13.48900000 5.38200000
C 32.37800000 -13.83100000 5.15300000
O 31.98700000 -14.10000000 3.99900000
N 31.59000000 -13.83200000 6.24500000
H 31.99200000 -13.51000000 7.11600000
H 30.03400000 -14.98100000 5.45600000
H 34.05100000 -12.60000000 4.78200000
H 30.04722000 -14.86880000 7.24640700
H 29.53462000 -13.45661000 6.22794000
H 34.11625000 -13.28766000 6.43261900
H 34.45950000 -14.29445000 4.93272600
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '066PHE-072THR-1')] = qcdb.Molecule("""
0 1
C 38.12400000 19.12600000 10.45700000
C 41.27800000 17.83300000 12.11600000
C 39.19300000 18.88700000 11.51900000
O 39.06900000 19.36600000 12.67200000
N 40.24100000 18.16000000 11.15200000
H 37.95200000 18.18900000 9.92300000
H 40.33900000 17.83600000 10.19900000
H 40.81700000 17.65000000 13.08300000
H 37.19343000 19.45829000 10.94034000
H 38.45213000 19.89211000 9.73908200
H 41.82961000 16.91696000 11.85792000
H 41.95229000 18.69250000 12.24478000
--
0 1
C 38.70100000 16.94300000 15.29800000
C 35.73100000 19.33300000 15.56700000
C 37.41600000 17.65600000 14.93500000
O 36.80400000 17.37900000 13.92800000
N 36.99200000 18.60300000 15.75300000
H 39.39200000 17.17500000 14.49400000
H 37.52600000 18.79100000 16.59100000
H 35.02500000 18.70900000 15.02300000
H 35.30000000 19.53400000 16.54900000
H 39.13196000 17.25018000 16.26232000
H 38.52783000 15.85691000 15.27771000
H 35.82698000 20.29205000 15.03690000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '068ASP-072GLN-1')] = qcdb.Molecule("""
0 1
C -12.64500000 14.92300000 -14.97700000
C -16.34600000 14.13400000 -14.69400000
C -14.15200000 15.06000000 -15.06700000
O -14.65100000 16.10000000 -15.49400000
N -14.89300000 14.05000000 -14.62400000
H -12.29300000 15.94900000 -15.06800000
H -14.45500000 13.20100000 -14.28000000
H -16.65500000 14.38200000 -15.70700000
H -12.33835000 14.54139000 -13.99194000
H -12.25022000 14.30387000 -15.79604000
H -16.81552000 13.18993000 -14.38051000
H -16.72844000 14.97696000 -14.09973000
--
0 1
C -17.32700000 18.82000000 -17.09600000
C -15.11100000 19.30700000 -14.01600000
C -15.87100000 19.62100000 -15.30300000
O -15.80500000 20.74200000 -15.80400000
N -16.59700000 18.64600000 -15.84000000
H -16.64500000 17.75100000 -15.37100000
H -16.67500000 19.35400000 -17.79000000
H -15.29900000 20.13200000 -13.32900000
H -17.54602000 17.83440000 -17.53260000
H -18.24433000 19.41767000 -16.98968000
H -15.42652000 18.35970000 -13.55440000
H -14.02744000 19.29478000 -14.20510000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '071GLU-075ASP-1')] = qcdb.Molecule("""
0 1
C 15.57200000 63.34800000 -3.02500000
C 15.98300000 65.88800000 -0.20200000
C 15.59700000 64.69300000 -2.29900000
O 15.32100000 65.73700000 -2.89600000
N 15.95100000 64.67600000 -1.01400000
H 15.75800000 63.53700000 -4.08400000
H 16.16700000 63.79100000 -0.57200000
H 15.00000000 66.35600000 -0.26900000
H 16.33731000 62.66589000 -2.62622700
H 14.56696000 62.91645000 -2.90815100
H 16.15603000 65.64604000 0.85701650
H 16.71665000 66.62310000 -0.56448320
--
0 1
C 13.57000000 68.34300000 -4.88600000
C 17.29200000 67.52600000 -5.37000000
C 15.97900000 68.31700000 -5.39800000
O 15.95400000 69.45600000 -5.87200000
N 14.89100000 67.71000000 -4.92400000
H 15.00600000 66.83100000 -4.43400000
H 13.70300000 69.39800000 -4.65200000
H 18.05100000 68.16800000 -5.81900000
H 13.06464000 68.25306000 -5.85889300
H 12.95575000 67.90806000 -4.08380200
H 17.60412000 67.24020000 -4.35466700
H 17.23709000 66.62674000 -6.00112200
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '072ASN-075ARG-2')] = qcdb.Molecule("""
0 1
C 33.89600000 6.61200000 3.83600000
C 34.69000000 4.61600000 6.97000000
C 34.42900000 5.50500000 4.73100000
O 35.00900000 4.53800000 4.23900000
N 34.23500000 5.64000000 6.03900000
H 33.70400000 6.16000000 2.86000000
H 33.83900000 6.50000000 6.40300000
H 35.72900000 4.36500000 6.75300000
H 32.95879000 7.03835000 4.22311000
H 34.65839000 7.39666800 3.72174900
H 34.60598000 4.97937900 8.00484100
H 34.07659000 3.71393200 6.82855600
--
0 1
C 32.89300000 1.83500000 2.75400000
C 31.64600000 2.43700000 6.29600000
C 32.07900000 1.69100000 5.04400000
O 32.07800000 0.45900000 5.01100000
N 32.45500000 2.44000000 4.00800000
H 32.35000000 3.45000000 4.07300000
H 32.11400000 1.16700000 2.37800000
H 31.68400000 1.74500000 7.13900000
H 33.09690000 2.61038500 2.00087100
H 33.79963000 1.23396200 2.91765600
H 32.32449000 3.28473700 6.47204500
H 30.61180000 2.78413400 6.15484200
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '072THR-075PRO-1')] = qcdb.Molecule("""
0 1
C 24.87800000 30.59800000 37.00200000
C 23.98600000 30.69500000 40.66600000
C 24.70900000 30.14000000 38.42400000
O 25.02000000 28.99400000 38.74700000
N 24.27500000 31.03500000 39.28700000
H 25.20800000 31.63500000 37.01100000
H 24.01800000 31.95400000 38.95000000
H 24.23600000 29.65300000 40.87700000
H 25.65233000 29.97188000 36.53468000
H 23.88452000 30.55410000 36.53182000
H 24.56616000 31.33691000 41.34524000
H 22.90592000 30.80656000 40.84203000
--
0 1
C 20.51900000 27.60800000 41.28700000
C 24.09000000 26.46200000 40.66400000
C 21.87700000 27.50400000 40.59800000
O 22.12000000 28.12800000 39.56400000
N 22.75700000 26.70500000 41.19600000
H 20.67700000 27.73700000 42.35700000
H 22.47800000 26.20800000 42.03200000
H 24.52600000 27.41400000 40.38900000
H 19.88837000 28.40174000 40.86006000
H 19.91999000 26.69611000 41.14682000
H 24.71285000 25.99288000 41.43987000
H 24.03805000 25.80829000 39.78084000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '081ASN-084GLY-1')] = qcdb.Molecule("""
0 1
C 13.82900000 2.70400000 76.43400000
C 13.74200000 6.48100000 76.11400000
C 13.94200000 4.07700000 75.80300000
O 14.21100000 4.22600000 74.61600000
N 13.73500000 5.11200000 76.60900000
H 12.78400000 2.62700000 76.73200000
H 13.50700000 4.96200000 77.58400000
H 13.09800000 6.53000000 75.23300000
H 14.06479000 1.88174600 75.74241000
H 14.39647000 2.61560100 77.37217000
H 13.31125000 7.15543700 76.86871000
H 14.73520000 6.83877900 75.80488000
--
0 1
C 16.99800000 4.23000000 72.56000000
C 17.53300000 6.51800000 75.52300000
C 17.78400000 5.81300000 74.20700000
O 18.82500000 5.98600000 73.58000000
N 16.81400000 5.03000000 73.76300000
H 15.95700000 4.92100000 74.29200000
H 16.01600000 3.95900000 72.17000000
H 17.51700000 4.81600000 71.81200000
H 17.64000000 7.58500000 75.31700000
H 17.56474000 3.30234800 72.72814000
H 16.52165000 6.31557900 75.90535000
H 18.29329000 6.23713200 76.26669000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '081LEU-084LYS-1')] = qcdb.Molecule("""
0 1
C 34.35100000 -7.61400000 4.94900000
C 33.84100000 -8.35400000 1.25300000
C 34.10200000 -8.39000000 3.66300000
O 33.98400000 -9.61500000 3.68700000
N 34.03300000 -7.68800000 2.53300000
H 34.86500000 -8.27200000 5.65200000
H 34.05500000 -6.67200000 2.57800000
H 32.97500000 -9.01300000 1.33800000
H 34.99681000 -6.74889700 4.73799900
H 33.40068000 -7.27977600 5.39080700
H 33.67216000 -7.61640600 0.45459590
H 34.71946000 -8.97837600 1.03284400
--
0 1
C 36.79800000 -11.79300000 4.08200000
C 37.46400000 -9.52200000 1.09100000
C 37.42500000 -10.78000000 1.95200000
O 37.85300000 -11.85300000 1.52300000
N 36.89700000 -10.65500000 3.17100000
H 36.63200000 -9.73000000 3.49300000
H 37.78100000 -12.25100000 4.21000000
H 37.51400000 -9.83900000 0.05000000
H 36.42100000 -11.44903000 5.05645300
H 36.12353000 -12.54555000 3.64753300
H 36.54672000 -8.93834700 1.25818800
H 38.35989000 -8.93906600 1.35095700
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '082LEU-106LEU-2')] = qcdb.Molecule("""
0 1
C 21.00100000 3.07600000 2.09400000
C 23.62700000 5.79100000 2.46200000
C 22.97000000 4.43000000 2.56200000
O 23.55000000 3.50500000 3.13600000
N 21.76000000 4.31500000 2.03200000
H 21.33700000 5.11600000 1.57200000
H 21.65400000 2.23300000 2.32300000
H 22.86400000 6.54500000 2.28500000
H 20.22093000 3.15573100 2.86545000
H 20.51025000 2.86982600 1.13137100
H 24.11967000 5.97366700 3.42839000
H 24.35603000 5.81690800 1.63869000
--
0 1
C 19.26900000 7.51000000 -0.68000000
C 21.81600000 9.19600000 1.55000000
C 20.33800000 7.72700000 0.37400000
O 20.75800000 6.76700000 1.03200000
N 20.79800000 8.95300000 0.54500000
H 19.22500000 8.35300000 -1.37100000
H 20.46300000 9.71700000 -0.03400000
H 21.81500000 8.41000000 2.30200000
H 22.79900000 9.21800000 1.08000000
H 19.63525000 6.59249100 -1.16377800
H 18.30339000 7.33972600 -0.18139080
H 21.66437000 10.13711000 2.09892200
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '084LEU-088MET-2')] = qcdb.Molecule("""
0 1
C 29.89300000 14.63600000 9.04800000
C 31.80200000 14.09700000 5.81700000
C 30.72900000 14.90100000 7.81300000
O 30.99800000 16.05300000 7.49900000
N 31.11900000 13.86900000 7.07800000
H 29.32900000 15.54900000 9.23200000
H 30.92400000 12.92200000 7.38200000
H 32.67500000 14.72400000 6.00500000
H 29.19122000 13.80820000 8.86840500
H 30.52296000 14.42170000 9.92391000
H 32.11987000 13.15770000 5.34090500
H 31.18783000 14.67492000 5.11073800
--
0 1
C 31.99300000 19.25900000 5.79300000
C 28.32400000 18.23400000 6.10200000
C 29.56400000 19.07200000 5.76300000
O 29.46100000 20.20900000 5.31300000
N 30.75400000 18.52500000 6.01700000
H 30.79600000 17.59500000 6.41900000
H 31.92800000 20.19700000 6.33900000
H 27.46500000 18.71500000 5.63300000
H 32.86196000 18.71177000 6.18726400
H 32.14801000 19.50673000 4.73252900
H 28.42025000 17.21390000 5.70184100
H 28.15506000 18.20895000 7.18866100
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '087ALA-171PRO-2')] = qcdb.Molecule("""
0 1
C 24.55400000 -8.66200000 -7.54600000
C 22.97800000 -5.22600000 -8.00400000
C 24.01800000 -6.29500000 -7.69600000
O 25.16100000 -5.97900000 -7.36900000
N 23.63300000 -7.56300000 -7.82200000
H 22.67300000 -7.78000000 -8.08100000
H 24.92500000 -8.56000000 -6.52500000
H 21.98900000 -5.65100000 -7.84900000
H 24.02034000 -9.62042000 -7.62749100
H 25.42861000 -8.66200000 -8.21312500
H 23.12578000 -4.37475800 -7.32315700
H 23.06799000 -4.89555600 -9.04932700
--
0 1
C 19.11500000 -10.06900000 -8.07800000
C 20.12900000 -7.30800000 -5.66900000
C 19.85500000 -8.85000000 -7.54200000
O 20.74200000 -8.30100000 -8.19900000
N 19.48000000 -8.42900000 -6.34300000
H 18.05200000 -9.88400000 -7.98300000
H 18.72600000 -8.91600000 -5.86100000
H 21.11400000 -7.12200000 -6.09600000
H 19.44272000 -10.35012000 -9.08971800
H 19.32640000 -10.97752000 -7.49499500
H 19.53978000 -6.38066000 -5.72250000
H 20.26252000 -7.57213400 -4.60956300
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '087LEU-090TYR-1')] = qcdb.Molecule("""
0 1
C 16.60300000 4.96400000 15.18700000
C 17.39400000 1.45500000 13.87700000
C 17.06600000 3.84500000 14.25000000
O 17.51400000 4.11600000 13.13000000
N 16.95600000 2.59300000 14.69100000
H 16.35700000 5.82500000 14.56300000
H 16.62200000 2.42300000 15.63700000
H 18.46200000 1.55600000 13.67500000
H 15.70522000 4.71654300 15.77245000
H 17.41544000 5.25344000 15.86976000
H 17.23827000 0.51629330 14.42888000
H 16.89844000 1.39674200 12.89668000
--
0 1
C 17.12600000 4.55000000 9.52800000
C 14.78000000 2.00000000 11.15000000
C 15.51000000 2.78300000 10.05500000
O 15.30400000 2.54800000 8.86000000
N 16.37800000 3.70700000 10.45900000
H 16.52900000 3.83900000 11.45300000
H 16.58700000 4.62100000 8.58400000
H 14.65700000 0.97600000 10.79500000
H 17.19936000 5.56695400 9.94082300
H 18.13360000 4.17566500 9.29431100
H 15.34760000 1.99321600 12.09223000
H 13.78416000 2.43425000 11.32241000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '088PHE-091ALA-1')] = qcdb.Molecule("""
0 1
C 8.88700000 97.91800000 24.54500000
C 7.01100000 100.71100000 26.37800000
C 7.70500000 98.73200000 25.14100000
O 6.52300000 98.34800000 25.07500000
N 8.03300000 99.87300000 25.76400000
H 8.51900000 97.09500000 23.92500000
H 9.00800000 100.11800000 25.90600000
H 6.44000000 100.08900000 27.06600000
H 9.54203400 98.58050000 23.96017000
H 9.47528500 97.49463000 25.37245000
H 7.46875000 101.54240000 26.93414000
H 6.26045700 101.06570000 25.65630000
--
0 1
C 4.57800000 98.59500000 21.82800000
C 5.46800000 102.10100000 23.16500000
C 4.66900000 100.93200000 22.55600000
O 3.47300000 101.09900000 22.25300000
N 5.28300000 99.74400000 22.40700000
H 6.25700000 99.63200000 22.66800000
H 4.14500000 98.89200000 20.87200000
H 4.71700000 102.75200000 23.61500000
H 5.24695200 97.73820000 21.65951000
H 3.75337300 98.29375000 22.49075000
H 6.17450700 101.76120000 23.93662000
H 5.99833600 102.66930000 22.38670000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '089MET-093GLY-1')] = qcdb.Molecule("""
0 1
C 10.15500000 28.16600000 14.94000000
C 8.42100000 30.63000000 12.60000000
C 9.71300000 29.47500000 14.29900000
O 10.00700000 30.54700000 14.83800000
N 8.95800000 29.40800000 13.20400000
H 10.34700000 28.38800000 15.99200000
H 8.77300000 28.50600000 12.77000000
H 9.24600000 31.30200000 12.35200000
H 9.36884600 27.39869000 14.88347000
H 11.09582000 27.80197000 14.50143000
H 7.86333900 30.40004000 11.68015000
H 7.77766200 31.14956000 13.32537000
--
0 1
C 9.76000000 34.38600000 15.64000000
C 8.28300000 31.69800000 17.90400000
C 8.92900000 33.03900000 17.51800000
O 9.03200000 33.95700000 18.33700000
N 9.40100000 33.13300000 16.28000000
H 9.34800000 32.30800000 15.69300000
H 9.66400000 34.25100000 14.56200000
H 9.03300000 35.14400000 15.93400000
H 7.65100000 31.85800000 18.77800000
H 10.76051000 34.80161000 15.83037000
H 7.66408600 31.29681000 17.08792000
H 9.06646600 30.96557000 18.14838000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '092SER-096ARG-2')] = qcdb.Molecule("""
0 1
C 20.72500000 2.77400000 15.80200000
C 22.42300000 0.67100000 13.12000000
C 21.05600000 2.18900000 14.44300000
O 20.40600000 2.51900000 13.45700000
N 22.05700000 1.30800000 14.38000000
H 19.64600000 2.88300000 15.86900000
H 22.58100000 1.08300000 15.21400000
H 22.56400000 1.44400000 12.36100000
H 21.06547000 2.09683400 16.59920000
H 21.17889000 3.77111700 15.90070000
H 23.36780000 0.11837040 13.22937000
H 21.61754000 0.00530976 12.77635000
--
0 1
C 18.67300000 2.67700000 10.22100000
C 16.97100000 1.13700000 13.25700000
C 17.14200000 1.63400000 11.82800000
O 16.20400000 1.61900000 11.03600000
N 18.35800000 2.05700000 11.50300000
H 19.07400000 2.05600000 12.22600000
H 17.84100000 3.31800000 9.91700000
H 15.98600000 0.67700000 13.32300000
H 19.57535000 3.29629000 10.33164000
H 18.81920000 1.97051000 9.39064000
H 17.73756000 0.39736570 13.53146000
H 17.00310000 2.00729400 13.92898000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '095GLN-183ILE-1')] = qcdb.Molecule("""
0 1
C 12.33100000 5.30600000 -10.12800000
C 15.66800000 3.88400000 -11.25800000
C 14.34800000 4.62700000 -11.27400000
O 13.99100000 5.23600000 -12.30100000
N 13.62400000 4.61400000 -10.15500000
H 13.95200000 4.12300000 -9.32700000
H 12.11500000 5.75900000 -11.09500000
H 15.74200000 3.31400000 -10.33200000
H 11.49792000 4.62935000 -9.88690300
H 12.32161000 6.12967300 -9.39897700
H 15.69438000 3.20422600 -12.12241000
H 16.51174000 4.58604700 -11.33028000
--
0 1
C 15.18400000 3.83200000 -5.59000000
C 16.79300000 1.28500000 -7.88000000
C 15.47000000 3.00800000 -6.82200000
O 14.80600000 3.17100000 -7.84900000
N 16.48200000 2.14700000 -6.75500000
H 16.06900000 3.81600000 -4.95000000
H 17.01500000 2.05300000 -5.89900000
H 16.73600000 1.86300000 -8.80400000
H 14.94688000 4.85878500 -5.90541300
H 14.34217000 3.38624000 -5.03989800
H 17.81981000 0.90047880 -7.79170300
H 16.03889000 0.48457490 -7.90533000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '095LYS-107ILE-2')] = qcdb.Molecule("""
0 1
C 16.07000000 16.05100000 25.83200000
C 18.67100000 13.26400000 25.80500000
C 17.34300000 13.97600000 26.07900000
O 16.40700000 13.39700000 26.63500000
N 17.26500000 15.23200000 25.65600000
H 18.11300000 15.66400000 25.29800000
H 15.29700000 15.51300000 26.38300000
H 19.39800000 14.01400000 25.49000000
H 16.33112000 16.97462000 26.36934000
H 15.61791000 16.31006000 24.86324000
H 19.05395000 12.74713000 26.69730000
H 18.55279000 12.54318000 24.98254000
--
0 1
C 20.35100000 18.72600000 24.18900000
C 21.45900000 16.82300000 27.28600000
C 20.41400000 17.64700000 25.24500000
O 19.66200000 16.67700000 25.17100000
N 21.30700000 17.80200000 26.21600000
H 21.18100000 19.40800000 24.34400000
H 21.86700000 18.64900000 26.23700000
H 20.60400000 16.16500000 27.27600000
H 20.41973000 18.27131000 23.18973000
H 19.43017000 19.31796000 24.29695000
H 22.38030000 16.23033000 27.18626000
H 21.53046000 17.30278000 28.27327000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '097GLU-100THR-2')] = qcdb.Molecule("""
0 1
C 9.39000000 -7.30300000 29.75300000
C 11.89300000 -4.60400000 28.68400000
C 9.94400000 -6.02200000 29.10700000
O 9.23700000 -5.38500000 28.30400000
N 11.21300000 -5.68900000 29.38900000
H 8.81200000 -7.81300000 28.97900000
H 11.73900000 -6.21700000 30.07300000
H 11.35200000 -3.67100000 28.83400000
H 10.16424000 -8.00472900 30.09669000
H 8.70615500 -7.07017100 30.58255000
H 12.92471000 -4.48928400 29.04788000
H 11.93164000 -4.81763100 27.60564000
--
0 1
C 8.28800000 -6.21100000 24.73100000
C 12.02100000 -6.57700000 25.44600000
C 10.70500000 -6.50700000 24.70400000
O 10.70400000 -6.65400000 23.48200000
N 9.60400000 -6.26900000 25.39600000
H 9.64500000 -6.19000000 26.40600000
H 8.39900000 -6.31300000 23.66100000
H 12.67400000 -5.86700000 24.93100000
H 7.63027500 -7.02978600 25.05809000
H 7.80957600 -5.23635300 24.90756000
H 11.97940000 -6.28878400 26.50675000
H 12.45965000 -7.57595600 25.30575000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '102GLN-106ILE-1')] = qcdb.Molecule("""
0 1
C 15.81800000 -10.94900000 7.38500000
C 15.16100000 -12.86700000 10.61500000
C 15.07000000 -11.52800000 8.59900000
O 13.88700000 -11.25200000 8.80700000
N 15.74900000 -12.35700000 9.38900000
H 15.34400000 -10.00200000 7.11800000
H 16.72300000 -12.54500000 9.20000000
H 14.20200000 -13.33800000 10.39200000
H 16.88595000 -10.75380000 7.56211300
H 15.74583000 -11.63969000 6.53192300
H 15.81762000 -13.61630000 11.08126000
H 14.98669000 -12.01714000 11.29127000
--
0 1
C 10.49500000 -10.10800000 10.72100000
C 13.37800000 -7.68100000 10.07700000
C 11.98600000 -8.21800000 10.41200000
O 11.07200000 -7.44000000 10.67500000
N 11.80700000 -9.53900000 10.39700000
H 12.56900000 -10.15000000 10.12400000
H 9.73000000 -9.44900000 10.32500000
H 13.45100000 -6.68400000 10.51600000
H 10.31506000 -11.09194000 10.26330000
H 10.31658000 -10.16052000 11.80516000
H 14.18648000 -8.29659100 10.49819000
H 13.50531000 -7.57943600 8.98912300
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '104VAL-108ILE-1')] = qcdb.Molecule("""
0 1
C 37.23300000 -8.66000000 10.91900000
C 38.92400000 -12.07000000 10.79300000
C 38.24200000 -9.74400000 10.55300000
O 39.19900000 -9.49700000 9.81500000
N 38.01900000 -10.95400000 11.06000000
H 37.41800000 -7.80600000 10.26900000
H 37.23800000 -11.09100000 11.69500000
H 39.94200000 -11.78700000 11.07200000
H 36.21551000 -9.04550400 10.75743000
H 37.39077000 -8.35867900 11.96510000
H 38.62482000 -12.95752000 11.36989000
H 38.93919000 -12.32176000 9.72230500
--
0 1
C 42.35200000 -9.76400000 7.69200000
C 38.97900000 -9.48700000 5.99100000
C 40.48600000 -9.52100000 6.18000000
O 41.24800000 -9.41500000 5.22100000
N 40.92600000 -9.67400000 7.42400000
H 40.26700000 -9.74200000 8.19500000
H 42.85600000 -8.86000000 7.34500000
H 38.74500000 -9.62600000 4.94300000
H 42.52499000 -9.89266800 8.77066600
H 42.75928000 -10.61663000 7.12884700
H 38.48049000 -10.27524000 6.57423600
H 38.57739000 -8.49842400 6.25826000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '108LYS-112TYR-1')] = qcdb.Molecule("""
0 1
C -0.54400000 1.81600000 15.86000000
C 1.42400000 4.71400000 14.31800000
C -0.26800000 3.09400000 15.09800000
O -1.17400000 3.63000000 14.49200000
N 0.98300000 3.56000000 15.11100000
H -1.49400000 1.41800000 15.49300000
H 1.66300000 3.07500000 15.68900000
H 0.84600000 5.59700000 14.59600000
H 0.25127980 1.07268500 15.70185000
H -0.65763980 2.09831300 16.91706000
H 2.48742400 4.91111600 14.51869000
H 1.25912900 4.53704800 13.24492000
--
0 1
C -2.78600000 6.27300000 12.11600000
C -2.35400000 2.69900000 10.91500000
C -2.83200000 4.14500000 10.91300000
O -3.57300000 4.57400000 10.03300000
N -2.48700000 4.85700000 11.97400000
H -1.93800000 4.40900000 12.70200000
H -3.86500000 6.41500000 12.17000000
H -2.52100000 2.29300000 9.91500000
H -2.32373200 6.62150100 13.05134000
H -2.41530500 6.85011400 11.25604000
H -1.28375700 2.61886300 11.15616000
H -2.96919000 2.12759800 11.62566000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '108TYR-129TRP-1')] = qcdb.Molecule("""
0 1
C 21.45900000 16.82300000 27.28600000
C 21.42500000 17.10300000 31.02900000
C 21.55700000 17.48100000 28.64000000
O 21.94300000 18.63900000 28.77400000
N 21.23200000 16.69900000 29.65300000
H 20.60400000 16.16500000 27.27600000
H 20.85600000 15.77500000 29.47000000
H 22.00800000 18.02200000 31.07100000
H 21.34434000 17.56150000 26.47886000
H 22.38030000 16.23033000 27.18626000
H 20.48909000 17.27499000 31.58080000
H 21.98440000 16.31516000 31.55472000
--
0 1
C 24.53000000 20.73600000 27.37500000
C 23.10500000 21.74000000 30.73700000
C 24.01800000 21.66700000 29.53600000
O 25.04200000 22.35200000 29.51200000
N 23.66300000 20.86900000 28.53500000
H 22.83600000 20.28600000 28.59800000
H 25.31900000 21.48700000 27.39300000
H 22.39100000 20.91900000 30.65600000
H 25.01147000 19.74856000 27.31878000
H 23.98691000 20.83089000 26.42313000
H 23.70773000 21.66240000 31.65390000
H 22.56577000 22.69806000 30.70023000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '112SER-115ALA-2')] = qcdb.Molecule("""
0 1
C 19.26500000 -11.56600000 27.68600000
C 17.01200000 -9.19000000 29.53700000
C 18.85500000 -10.36300000 28.48800000
O 19.68000000 -9.66900000 29.06000000
N 17.55000000 -10.18600000 28.61100000
H 18.62000000 -11.61400000 26.80700000
H 16.91200000 -10.76800000 28.07800000
H 17.33900000 -8.18900000 29.24300000
H 20.30707000 -11.47286000 27.34628000
H 19.08773000 -12.47159000 28.28474000
H 15.91356000 -9.24237600 29.51081000
H 17.37671000 -9.36836500 30.55934000
--
0 1
C 21.68800000 -10.28800000 32.04500000
C 18.01100000 -11.01800000 32.71300000
C 19.43000000 -10.50600000 32.92100000
O 19.73200000 -9.87600000 33.94800000
N 20.31500000 -10.75400000 31.95100000
H 20.03400000 -11.27900000 31.12800000
H 22.10200000 -10.61400000 32.99900000
H 17.36000000 -10.52800000 33.43800000
H 22.30271000 -10.72446000 31.24397000
H 21.74199000 -9.18956700 32.02197000
H 17.67236000 -10.77590000 31.69481000
H 17.95706000 -12.10543000 32.86979000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '112TRP-115ARG-1')] = qcdb.Molecule("""
0 1
C 12.99700000 107.58400000 30.66100000
C 11.31500000 109.73200000 33.35200000
C 12.09900000 108.66300000 31.29500000
O 11.42800000 109.42400000 30.60000000
N 12.10600000 108.74900000 32.62400000
H 13.16400000 107.85700000 29.61600000
H 12.64500000 108.07400000 33.15800000
H 10.26900000 109.63600000 33.05700000
H 13.95973000 107.56090000 31.19262000
H 12.50602000 106.59990000 30.68299000
H 11.39995000 109.52640000 34.42927000
H 11.62295000 110.76470000 33.13142000
--
0 1
C 12.56800000 112.51500000 29.00500000
C 13.50400000 112.80200000 32.70700000
C 13.05700000 113.20500000 31.29500000
O 12.82300000 114.38400000 31.01500000
N 12.99300000 112.23500000 30.37600000
H 13.27900000 111.29200000 30.61500000
H 12.88800000 113.52300000 28.73400000
H 13.17300000 113.46900000 33.50200000
H 13.00543000 111.79710000 28.29560000
H 11.47648000 112.52440000 28.86901000
H 13.16244000 111.78340000 32.94300000
H 14.59802000 112.89490000 32.64005000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '113TRP-124HIE-2')] = qcdb.Molecule("""
0 1
C 15.69200000 18.90600000 -3.72600000
C 16.61100000 15.27700000 -4.31600000
C 15.75100000 16.46500000 -3.89100000
O 14.57900000 16.29400000 -3.54500000
N 16.36500000 17.63700000 -3.91800000
H 17.33700000 17.65900000 -4.20600000
H 14.70500000 18.77000000 -3.28900000
H 17.65500000 15.58800000 -4.31600000
H 16.28129000 19.57541000 -3.08208300
H 15.59310000 19.41205000 -4.69766700
H 16.48905000 14.39645000 -3.66811600
H 16.33723000 15.03294000 -5.35305800
--
0 1
C 20.52300000 19.52100000 -4.04000000
C 21.15600000 15.79500000 -3.64800000
C 20.27400000 18.02900000 -4.10900000
O 19.16700000 17.59400000 -4.43900000
N 21.30000000 17.24200000 -3.78000000
H 21.54400000 19.73700000 -4.35300000
H 22.15300000 17.66300000 -3.43100000
H 20.10700000 15.57500000 -3.49900000
H 19.79850000 20.04400000 -4.68153200
H 20.37331000 19.85075000 -3.00132000
H 21.47959000 15.24341000 -4.54300700
H 21.70552000 15.47354000 -2.75095500
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '115GLN-118ARG-2')] = qcdb.Molecule("""
0 1
C 30.32800000 52.65700000 61.95600000
C 26.93700000 54.24800000 61.33000000
C 29.13200000 53.22000000 61.20800000
O 29.09000000 53.17900000 59.97700000
N 28.15300000 53.72900000 61.94300000
H 30.06900000 52.54100000 63.01000000
H 28.25300000 53.77900000 62.95000000
H 26.36300000 53.39700000 60.95800000
H 30.52267000 51.68065000 61.48820000
H 31.19440000 53.32616000 61.84842000
H 26.32112000 54.75007000 62.09067000
H 27.12494000 54.93424000 60.49110000
--
0 1
C 29.73400000 54.20900000 56.40600000
C 26.60100000 55.80500000 57.88100000
C 27.69900000 55.43600000 56.90000000
O 27.69000000 55.91800000 55.76600000
N 28.63800000 54.58200000 57.29900000
H 28.59600000 54.18400000 58.23300000
H 30.02600000 55.10000000 55.83800000
H 25.65200000 55.75600000 57.34500000
H 26.75300000 56.84300000 58.18000000
H 30.61510000 53.88913000 56.98163000
H 29.47935000 53.42987000 55.67244000
H 26.51774000 55.17149000 58.77639000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '119MET-122VAL-1')] = qcdb.Molecule("""
0 1
C 45.95400000 -1.61800000 9.16300000
C 45.36600000 0.73800000 6.24400000
C 45.23200000 -0.89200000 8.03600000
O 44.03200000 -1.09900000 7.82500000
N 45.95700000 -0.02600000 7.33100000
H 45.29500000 -2.41400000 9.51700000
H 46.93200000 0.11700000 7.56300000
H 44.64800000 1.45400000 6.65000000
H 46.15100000 1.29100000 5.72700000
H 46.91743000 -2.05935100 8.86801200
H 46.12011000 -0.91022000 9.98850300
H 44.85330000 0.09929351 5.50970500
--
0 1
C 42.46700000 -3.99300000 6.27200000
C 44.76000000 -2.15600000 3.84700000
C 43.55000000 -2.89700000 4.40500000
O 42.57800000 -3.13000000 3.68800000
N 43.59800000 -3.27700000 5.67900000
H 44.44200000 -3.10200000 6.21900000
H 42.17700000 -4.81600000 5.61600000
H 44.42000000 -1.60800000 2.96500000
H 42.71491000 -4.41473300 7.25723200
H 41.59705000 -3.32680800 6.36882200
H 45.18522000 -1.45155800 4.57703100
H 45.53226000 -2.87443100 3.53479500
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '121LYS-125ALA-1')] = qcdb.Molecule("""
0 1
C 44.76000000 -2.15600000 3.84700000
C 42.46700000 -3.99300000 6.27200000
C 43.55000000 -2.89700000 4.40500000
O 42.57800000 -3.13000000 3.68800000
N 43.59800000 -3.27700000 5.67900000
H 44.42000000 -1.60800000 2.96500000
H 44.44200000 -3.10200000 6.21900000
H 42.17700000 -4.81600000 5.61600000
H 45.18522000 -1.45155800 4.57703100
H 45.53226000 -2.87443100 3.53479500
H 42.71491000 -4.41473300 7.25723200
H 41.59705000 -3.32680800 6.36882200
--
0 1
C 38.70400000 -3.61700000 2.64900000
C 39.95800000 -0.09600000 3.37500000
C 39.08000000 -1.21600000 2.83200000
O 38.06400000 -0.96800000 2.18100000
N 39.46300000 -2.45900000 3.11500000
H 40.33800000 -2.61300000 3.60100000
H 38.33600000 -3.42200000 1.63900000
H 39.36800000 0.82000000 3.44100000
H 40.77600000 0.06800000 2.67200000
H 39.36231000 -4.49666000 2.59581800
H 37.83042000 -3.84151200 3.27864100
H 40.38072000 -0.34283620 4.36008000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '121VAL-155THR-2')] = qcdb.Molecule("""
0 1
C 13.19700000 20.16700000 11.57000000
C 12.05000000 18.43000000 8.37400000
C 12.94300000 18.78300000 9.55300000
O 14.05300000 18.25200000 9.66900000
N 12.45100000 19.68400000 10.40300000
H 11.54000000 20.08900000 10.21300000
H 14.18900000 19.71600000 11.58000000
H 11.24900000 19.16500000 8.31400000
H 13.34590000 21.25582000 11.52204000
H 12.74725000 19.91914000 12.54278000
H 12.64959000 18.47294000 7.45277600
H 11.58365000 17.44310000 8.51019800
--
0 1
C 7.45000000 21.05700000 10.59900000
C 10.02700000 21.93000000 7.94900000
C 8.76700000 21.13800000 9.84500000
O 9.77800000 20.57900000 10.29100000
N 8.78200000 21.82200000 8.70900000
H 6.64500000 21.36600000 9.93700000
H 7.94500000 22.27900000 8.36300000
H 10.75500000 21.22300000 8.33200000
H 7.29745200 20.01786000 10.92600000
H 7.47500000 21.74773000 11.45473000
H 9.88999300 21.63518000 6.89813700
H 10.50478000 22.91227000 8.07891000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '126VAL-129ALA-1')] = qcdb.Molecule("""
0 1
C 19.00600000 31.54700000 21.22500000
C 18.52800000 32.86900000 24.78400000
C 19.26400000 31.80100000 22.71300000
O 20.15100000 31.19300000 23.30700000
N 18.47800000 32.67900000 23.33400000
H 19.39900000 30.55300000 21.01900000
H 17.84800000 33.25700000 22.78700000
H 19.55400000 33.11700000 25.06000000
H 17.92475000 31.55751000 21.02302000
H 19.55905000 32.25316000 20.58824000
H 17.87341000 33.70335000 25.07620000
H 18.25515000 31.94650000 25.31743000
--
0 1
C 19.81200000 27.80600000 24.20100000
C 16.75000000 29.60300000 25.63200000
C 17.94900000 28.64700000 25.54100000
O 18.21800000 27.87900000 26.47100000
N 18.64100000 28.66500000 24.39800000
H 18.30500000 29.22600000 23.62300000
H 19.54200000 26.77300000 24.42800000
H 16.50600000 29.72800000 26.68900000
H 20.14170000 27.85783000 23.15285000
H 20.62281000 28.09665000 24.88519000
H 17.00434000 30.59025000 25.21889000
H 15.87302000 29.16771000 25.13057000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '133LYS-137ASN-1')] = qcdb.Molecule("""
0 1
C 0.71300000 5.33600000 27.76300000
C 1.38700000 1.63800000 28.30600000
C 1.13800000 4.03500000 28.42900000
O 1.68100000 4.05300000 29.54200000
N 0.88400000 2.90600000 27.78200000
H 1.36800000 6.11000000 28.16200000
H 0.36300000 2.94300000 26.91100000
H 1.01500000 1.50900000 29.32400000
H 0.89068970 5.33301400 26.67745000
H -0.31956720 5.59768800 28.03745000
H 1.03141800 0.78489000 27.70954000
H 2.48548500 1.63657500 28.36370000
--
0 1
C 3.67700000 2.99200000 32.71200000
C 4.91700000 5.31200000 29.93200000
C 4.85700000 4.57500000 31.26000000
O 5.70900000 4.82000000 32.13100000
N 3.84800000 3.70000000 31.42100000
H 3.15200000 3.60500000 30.69000000
H 3.69600000 3.71900000 33.52600000
H 5.90400000 5.76700000 29.84700000
H 2.72434100 2.44288800 32.74227000
H 4.51397500 2.29830400 32.88010000
H 4.76365400 4.63428600 29.07925000
H 4.15324200 6.10359500 29.93914000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '134GLU-138ARG-1')] = qcdb.Molecule("""
0 1
C -5.47100000 -3.30200000 72.20800000
C -4.40800000 -0.33600000 74.43800000
C -5.04100000 -1.87800000 72.63200000
O -4.79900000 -1.01800000 71.77900000
N -4.88300000 -1.63800000 73.94100000
H -5.07000000 -3.43500000 71.20200000
H -5.10300000 -2.37300000 74.61000000
H -4.99500000 0.45700000 73.96800000
H -4.99341800 -4.03843000 72.87101000
H -6.55733600 -3.46127200 72.14086000
H -4.53425400 -0.26426490 75.52837000
H -3.35791000 -0.17223760 74.15429000
--
0 1
C -3.32900000 2.19200000 70.15700000
C -1.36500000 -1.07900000 70.06500000
C -1.77100000 0.34700000 69.75100000
O -1.13700000 1.00200000 68.92000000
N -2.85400000 0.81700000 70.37700000
H -3.37000000 0.20500000 71.00600000
H -3.57800000 2.32900000 69.10300000
H -0.33300000 -1.20700000 69.73000000
H -4.22387700 2.37881900 70.76880000
H -2.53485900 2.91558200 70.39315000
H -1.43198700 -1.27996200 71.14441000
H -2.02256900 -1.75743300 69.50168000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '135ARG-152ALA-2')] = qcdb.Molecule("""
0 1
C 14.42800000 5.43400000 10.89000000
C 14.29100000 4.73900000 7.15400000
C 13.98300000 5.53900000 9.44500000
O 13.08900000 6.31900000 9.12500000
N 14.60500000 4.75100000 8.57800000
H 15.37200000 4.89300000 10.92900000
H 15.32500000 4.12200000 8.92100000
H 13.58900000 5.53700000 6.91700000
H 14.55926000 6.44487500 11.30340000
H 13.67904000 4.88107900 11.47595000
H 15.19575000 4.88384600 6.54536100
H 13.82916000 3.78414200 6.86254000
--
0 1
C 9.61000000 5.47000000 9.33500000
C 10.59400000 8.22700000 6.89600000
C 9.73200000 7.33500000 7.77800000
O 8.50400000 7.47400000 7.78600000
N 10.34800000 6.40400000 8.49400000
H 11.36100000 6.37100000 8.49300000
H 8.54400000 5.56600000 9.15300000
H 11.65700000 8.05600000 7.07800000
H 9.91149400 4.44145900 9.08760200
H 9.74431000 5.66352200 10.40948000
H 10.28615000 7.90699200 5.88960800
H 10.33999000 9.28405700 7.06366100
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '137SER-144LYS-1')] = qcdb.Molecule("""
0 1
C 26.86200000 49.40800000 54.49800000
C 26.15800000 50.39700000 58.07800000
C 26.32700000 49.33100000 55.90900000
O 25.67300000 48.35500000 56.28300000
N 26.61500000 50.35300000 56.70000000
H 27.59300000 50.21400000 54.43300000
H 27.16500000 51.12800000 56.33800000
H 25.72700000 49.44200000 58.37900000
H 27.33000000 48.44171000 54.25870000
H 26.04270000 49.61534000 53.79390000
H 27.01124000 50.60527000 58.74027000
H 25.38427000 51.17435000 58.16204000
--
0 1
C 24.84400000 44.87100000 56.13900000
C 25.45200000 46.36600000 59.60100000
C 25.08800000 45.34100000 58.53500000
O 24.73600000 44.20500000 58.85600000
N 25.16400000 45.74300000 57.27000000
H 25.45500000 46.69700000 57.06600000
H 24.41200000 43.93000000 56.48500000
H 25.70900000 47.30500000 59.11300000
H 24.13207000 45.35928000 55.45728000
H 25.75743000 44.63939000 55.57155000
H 24.59013000 46.50324000 60.27059000
H 26.33313000 46.02721000 60.16565000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '140SER-144THR-2')] = qcdb.Molecule("""
0 1
C -27.66700000 11.00300000 -22.84300000
C -25.41500000 13.54300000 -24.57200000
C -26.71400000 11.61700000 -23.86800000
O -26.35100000 10.97300000 -24.85200000
N -26.29700000 12.86100000 -23.63700000
H -27.71400000 9.92900000 -23.03700000
H -26.62500000 13.36600000 -22.81800000
H -25.87100000 13.53300000 -25.56000000
H -27.30905000 11.15781000 -21.81446000
H -28.68080000 11.41427000 -22.95732000
H -25.26131000 14.58709000 -24.26173000
H -24.45083000 13.01972000 -24.65295000
--
0 1
C -24.65800000 10.06900000 -28.09100000
C -23.49800000 8.40600000 -24.86900000
C -23.63000000 8.68500000 -26.36100000
O -23.00500000 8.02200000 -27.18500000
N -24.44400000 9.68100000 -26.70100000
H -24.99800000 10.13100000 -25.97900000
H -25.05200000 9.21300000 -28.64100000
H -22.60600000 7.78500000 -24.74500000
H -25.39211000 10.88515000 -28.16163000
H -23.71053000 10.36369000 -28.56582000
H -23.37525000 9.34731400 -24.31325000
H -24.37686000 7.85338700 -24.50538000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '142ALA-146PHE-1')] = qcdb.Molecule("""
0 1
C 33.55000000 94.86800000 46.73100000
C 35.97100000 97.65100000 45.54600000
C 34.40300000 95.74100000 45.79100000
O 34.35300000 95.53500000 44.57400000
N 35.18700000 96.67900000 46.34300000
H 33.80500000 93.83000000 46.52600000
H 35.16900000 96.78300000 47.35400000
H 35.30500000 98.17100000 44.85500000
H 33.70052000 94.99519000 47.81321000
H 32.48246000 95.00923000 46.50648000
H 36.43341000 98.39401000 46.21242000
H 36.72009000 97.21313000 44.86988000
--
0 1
C 34.76000000 95.95100000 40.63600000
C 36.62700000 93.16800000 42.46700000
C 36.01800000 94.02700000 41.34400000
O 36.18100000 93.72900000 40.15200000
N 35.32400000 95.12000000 41.69400000
H 35.06000000 95.30900000 42.65700000
H 34.32600000 95.29100000 39.88900000
H 37.39000000 92.50800000 42.05100000
H 33.97288000 96.62404000 41.00675000
H 35.52326000 96.46537000 40.03362000
H 37.12414000 93.80579000 43.21270000
H 35.81858000 92.54917000 42.88354000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '143VAL-147GLU-1')] = qcdb.Molecule("""
0 1
C -1.86200000 9.06900000 -7.73200000
C -1.72900000 5.24100000 -7.46700000
C -1.43000000 7.67500000 -7.27000000
O -0.51700000 7.55000000 -6.45200000
N -2.05900000 6.63000000 -7.81800000
H -1.07700000 9.76500000 -7.43100000
H -2.84200000 6.81500000 -8.44200000
H -1.81000000 5.11300000 -6.38400000
H -1.95655300 9.09526500 -8.82761400
H -2.79855100 9.37478300 -7.24274600
H -2.42071900 4.53998200 -7.95699800
H -0.69671890 4.97302500 -7.73641600
--
0 1
C 1.54100000 5.71700000 -4.03200000
C 3.10700000 7.59300000 -6.97000000
C 3.01800000 6.83000000 -5.64900000
O 4.03100000 6.57600000 -5.00000000
N 1.80200000 6.44000000 -5.27500000
H 1.00400000 6.73000000 -5.83200000
H 1.80100000 6.35800000 -3.19200000
H 4.15000000 7.55900000 -7.29000000
H 0.46699580 5.48783100 -3.96878100
H 2.13326100 4.79419200 -3.94452300
H 2.48037000 7.11195900 -7.73546400
H 2.83065700 8.64838900 -6.82932900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '146PHE-150LEU-1')] = qcdb.Molecule("""
0 1
C 35.29100000 3.15000000 19.07200000
C 32.79300000 2.00300000 21.70800000
C 34.58400000 3.01000000 20.42000000
O 35.10400000 3.49300000 21.41900000
N 33.44500000 2.30600000 20.44100000
H 36.34200000 3.36700000 19.26800000
H 33.03500000 1.97800000 19.57100000
H 32.55100000 2.94400000 22.20500000
H 35.22787000 2.22328600 18.48275000
H 34.86745000 3.99197100 18.50482000
H 31.85335000 1.46779100 21.50649000
H 33.49182000 1.45675800 22.35860000
--
0 1
C 36.08300000 4.39300000 24.97900000
C 38.17900000 2.13700000 22.73200000
C 37.81100000 3.06600000 23.90200000
O 38.61900000 3.32300000 24.79600000
N 36.58400000 3.58100000 23.89100000
H 35.97900000 3.40000000 23.09600000
H 36.81400000 5.16900000 25.19500000
H 39.05100000 1.55200000 23.02500000
H 35.12747000 4.86644900 24.70918000
H 35.98399000 3.81770400 25.91133000
H 37.36631000 1.44696500 22.46110000
H 38.44675000 2.74302700 21.85391000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '150LYS-158LEU-2')] = qcdb.Molecule("""
0 1
C 9.85300000 2.84200000 -3.55200000
C 10.78000000 4.84700000 -0.46600000
C 10.33700000 4.01700000 -2.71400000
O 10.59100000 5.10800000 -3.23200000
N 10.47800000 3.78100000 -1.41700000
H 9.31000000 2.16500000 -2.88600000
H 10.26800000 2.86500000 -1.04700000
H 11.01900000 5.76500000 -0.99800000
H 9.16822400 3.17310000 -4.34664100
H 10.71315000 2.29424100 -3.96443900
H 9.91530300 5.05294900 0.18198460
H 11.64222000 4.62279400 0.17922190
--
0 1
C 13.85500000 7.24900000 -3.77000000
C 10.43300000 8.49100000 -2.65800000
C 11.93400000 8.51000000 -2.95700000
O 12.59900000 9.54200000 -2.81700000
N 12.46000000 7.35400000 -3.35700000
H 11.86100000 6.53400000 -3.41500000
H 14.48900000 7.68800000 -2.99900000
H 10.06600000 7.46700000 -2.60500000
H 14.13178000 6.19365900 -3.91018500
H 14.04924000 7.81293900 -4.69425300
H 10.17089000 9.01371600 -1.72630000
H 9.87438900 9.03877200 -3.43124000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '157LYS-160VAL-1')] = qcdb.Molecule("""
0 1
C 3.73200000 8.86900000 8.77600000
C 5.41400000 11.67200000 6.81700000
C 4.49300000 10.13500000 8.44200000
O 5.07500000 10.73200000 9.33700000
N 4.55300000 10.54300000 7.17100000
H 3.43200000 8.95100000 9.82500000
H 4.08200000 10.01800000 6.44700000
H 6.35000000 11.53500000 7.36400000
H 2.84034700 8.73392400 8.14615100
H 4.40318400 8.00483200 8.66319000
H 5.71915900 11.69125000 5.76035100
H 5.02919900 12.64014000 7.17003500
--
0 1
C 4.97300000 13.32400000 11.83600000
C 8.48500000 13.69100000 13.21600000
C 6.48000000 13.17800000 11.91200000
O 7.07600000 12.38500000 11.18200000
N 7.09100000 13.89700000 12.85200000
H 4.68700000 14.23400000 12.35700000
H 6.55200000 14.58800000 13.36600000
H 8.86800000 12.79900000 12.72700000
H 4.63646700 13.38184000 10.79034000
H 4.50454700 12.47876000 12.36148000
H 9.10910400 14.52937000 12.87303000
H 8.55369600 13.58398000 14.30862000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '162ALA-176GLY-1')] = qcdb.Molecule("""
0 1
C -17.74000000 15.19200000 -3.17800000
C -19.41700000 14.10800000 -6.43200000
C -18.74600000 14.52100000 -4.10900000
O -19.69500000 13.88200000 -3.65200000
N -18.52100000 14.65400000 -5.41600000
H -17.74200000 14.64900000 -2.23200000
H -17.71400000 15.18400000 -5.72800000
H -20.44200000 14.37700000 -6.19400000
H -16.72386000 15.16183000 -3.59818400
H -18.04092000 16.23043000 -2.97522200
H -19.16579000 14.51369000 -7.42311700
H -19.37444000 13.01229000 -6.51928100
--
0 1
C -22.69100000 11.53800000 -5.04700000
C -22.98100000 14.60100000 -2.82700000
C -23.41300000 13.34400000 -3.56700000
O -24.58600000 12.97500000 -3.58500000
N -22.43900000 12.70700000 -4.21300000
H -21.49200000 13.06500000 -4.13100000
H -21.75700000 10.99000000 -5.17000000
H -23.40600000 10.88100000 -4.54900000
H -21.89300000 14.64500000 -2.88500000
H -23.08232000 11.77048000 -6.04840900
H -23.36436000 15.52015000 -3.29412100
H -23.21900000 14.58874000 -1.75312500
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '167GLY-232GLY-1')] = qcdb.Molecule("""
0 1
C -21.57600000 9.57000000 -2.09200000
C -20.37700000 7.34000000 0.75300000
C -21.61500000 8.53700000 -0.97500000
O -22.67400000 8.01200000 -0.64600000
N -20.45500000 8.23400000 -0.39400000
H -22.44500000 10.20800000 -2.05100000
H -21.61900000 9.02700000 -3.03400000
H -19.59500000 8.65100000 -0.73300000
H -20.89200000 6.40600000 0.52200000
H -20.66074000 10.18017000 -2.09124500
H -19.32348000 7.11306700 0.97346980
H -20.86994000 7.79696100 1.62374400
--
0 1
C -25.40700000 7.36400000 1.57700000
C -24.12100000 4.80400000 -0.91800000
C -24.99400000 5.41800000 0.16600000
O -26.03300000 4.87100000 0.52800000
N -24.57900000 6.57100000 0.67700000
H -23.73400000 6.99300000 0.30800000
H -24.86300000 8.27300000 1.83500000
H -26.32700000 7.64800000 1.06300000
H -23.18500000 5.36400000 -0.95400000
H -25.67084000 6.85081200 2.51349600
H -23.90490000 3.74081100 -0.73653500
H -24.61164000 4.94192400 -1.89280900
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '168GLY-172LYS-2')] = qcdb.Molecule("""
0 1
C 29.97500000 85.51300000 43.09100000
C 28.46200000 89.04000000 43.07000000
C 29.20500000 86.74000000 43.54900000
O 28.70500000 86.74100000 44.67100000
N 29.09600000 87.76800000 42.69800000
H 30.09400000 84.84500000 43.94300000
H 30.95700000 85.82400000 42.74100000
H 29.51400000 87.69400000 41.77500000
H 29.03000000 89.47400000 43.89100000
H 29.49880000 84.93974000 42.28192000
H 28.46200000 89.74031000 42.22173000
H 27.43080000 88.94035000 43.43973000
--
0 1
C 27.48200000 87.78600000 48.05100000
C 24.81700000 85.78900000 46.24600000
C 25.56100000 86.52100000 47.36000000
O 25.06000000 86.62900000 48.49100000
N 26.74200000 87.04900000 47.03900000
H 27.17300000 86.89600000 46.13100000
H 27.44300000 87.23500000 48.98800000
H 23.74900000 85.90300000 46.42100000
H 28.53329000 87.90968000 47.75186000
H 27.02877000 88.75824000 48.29460000
H 25.00271000 86.14087000 45.22047000
H 25.05560000 84.71708000 46.18223000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '171ALA-175GLU-1')] = qcdb.Molecule("""
0 1
C 14.98600000 -3.67500000 22.14700000
C 11.18700000 -3.38600000 22.07700000
C 13.59900000 -3.04200000 22.08200000
O 13.46500000 -1.81600000 22.03600000
N 12.55600000 -3.86700000 22.09600000
H 15.68700000 -2.89400000 22.45000000
H 12.72000000 -4.86800000 22.08900000
H 11.03100000 -2.78000000 21.18400000
H 15.02070000 -4.47983800 22.89602000
H 15.30987000 -4.05657500 21.16746000
H 10.51184000 -4.25334700 22.03381000
H 10.98391000 -2.76218200 22.95995000
--
0 1
C 11.85300000 1.81500000 22.39000000
C 13.73600000 0.17000000 25.31900000
C 13.40300000 1.16000000 24.21100000
O 14.09000000 2.16100000 24.06300000
N 12.33900000 0.90900000 23.44600000
H 11.81400000 0.06000000 23.61600000
H 11.02500000 1.29900000 21.90200000
H 13.58800000 0.69400000 26.26400000
H 11.44898000 2.75557700 22.79260000
H 12.58831000 1.99522200 21.59198000
H 13.09472000 -0.72358300 25.30248000
H 14.78968000 -0.14379990 25.28301000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '172GLY-175TRP-1')] = qcdb.Molecule("""
0 1
C -28.21300000 14.47800000 -2.71000000
C -27.17200000 17.90900000 -3.95200000
C -27.38700000 15.73300000 -2.89500000
O -26.25800000 15.81800000 -2.40600000
N -27.94100000 16.72000000 -3.59600000
H -28.85200000 14.31300000 -3.57700000
H -28.84900000 14.61400000 -1.83400000
H -28.87700000 16.61500000 -3.97600000
H -27.76600000 18.53800000 -4.61600000
H -27.55033000 13.61155000 -2.56810700
H -26.93740000 18.49120000 -3.04866600
H -26.27170000 17.58541000 -4.49491100
--
0 1
C -22.98100000 14.60100000 -2.82700000
C -23.52700000 17.62200000 -5.09600000
C -23.03600000 16.25600000 -4.61900000
O -22.24200000 15.61000000 -5.30200000
N -23.48900000 15.81900000 -3.44600000
H -24.22100000 16.32600000 -2.96900000
H -21.89300000 14.64500000 -2.88500000
H -23.72300000 17.53900000 -6.16600000
H -23.21900000 14.58874000 -1.75312500
H -23.29337000 13.69209000 -3.36207800
H -24.45293000 17.94165000 -4.59551800
H -22.70930000 18.34757000 -4.97388100
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '197TYR-201LEU-2')] = qcdb.Molecule("""
0 1
C 19.26600000 20.16900000 9.99800000
C 21.03600000 22.26700000 7.30200000
C 19.78500000 20.62600000 8.61400000
O 19.57500000 19.93600000 7.60900000
N 20.48000000 21.76100000 8.57600000
H 18.96400000 19.12600000 9.91300000
H 20.59100000 22.31400000 9.42400000
H 20.22800000 22.44100000 6.59000000
H 20.06652000 20.24370000 10.74872000
H 18.39923000 20.77160000 10.30715000
H 21.60486000 23.19755000 7.44510600
H 21.69911000 21.51272000 6.85327900
--
0 1
C 19.44300000 18.91200000 3.81900000
C 20.93200000 16.82600000 6.68300000
C 20.31100000 17.16100000 5.33000000
O 20.07600000 16.23800000 4.52300000
N 20.05100000 18.46900000 5.08600000
H 20.17800000 19.14200000 5.83600000
H 18.71800000 18.17400000 3.47600000
H 21.53300000 15.92100000 6.56900000
H 18.95578000 19.89001000 3.94597700
H 20.21336000 18.98406000 3.03711000
H 21.57929000 17.64764000 7.02348000
H 20.16373000 16.64485000 7.44912300
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '199SER-202TYR-1')] = qcdb.Molecule("""
0 1
C 43.86400000 26.88100000 10.53600000
C 43.20800000 24.30000000 7.80900000
C 43.40000000 26.28500000 9.20200000
O 42.94600000 27.00200000 8.31400000
N 43.51200000 24.96600000 9.08500000
H 43.49500000 27.90700000 10.56100000
H 43.90400000 24.43600000 9.85400000
H 43.79600000 24.75100000 7.00300000
H 43.49007000 26.34465000 11.42059000
H 44.96194000 26.92526000 10.58669000
H 43.46626000 23.23348000 7.88538800
H 42.15043000 24.41349000 7.52852400
--
0 1
C 39.44100000 28.17900000 8.36500000
C 39.42900000 24.37700000 8.11400000
C 39.06400000 25.83200000 7.84100000
O 38.24000000 26.11900000 6.98200000
N 39.67800000 26.76100000 8.58100000
H 40.30700000 26.48000000 9.32800000
H 38.37700000 28.38800000 8.48700000
H 39.15600000 23.79600000 7.22900000
H 40.00118000 28.77311000 9.10204200
H 39.72832000 28.49440000 7.35111100
H 40.50351000 24.25223000 8.31362800
H 38.85022000 23.99139000 8.96624700
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '205THR-208GLU-1')] = qcdb.Molecule("""
0 1
C 27.52100000 12.50600000 26.48200000
C 29.67700000 10.31900000 28.70500000
C 28.05900000 11.83100000 27.72700000
O 27.63600000 12.13900000 28.84700000
N 29.02300000 10.93300000 27.56400000
H 26.99500000 13.40000000 26.81100000
H 29.34100000 10.70300000 26.62900000
H 28.94100000 9.74600000 29.27000000
H 28.34116000 12.82075000 25.81997000
H 26.77913000 11.87706000 25.96813000
H 30.48129000 9.63955500 28.38644000
H 30.06111000 11.10674000 29.36977000
--
0 1
C 28.58400000 15.47400000 30.65900000
C 31.59300000 13.31500000 29.94300000
C 30.60700000 14.23600000 30.64100000
O 30.85100000 14.63700000 31.78200000
N 29.50600000 14.58700000 29.99000000
H 29.33700000 14.29100000 29.03500000
H 29.17400000 16.23700000 31.17100000
H 32.12100000 12.77800000 30.73300000
H 28.00426000 16.04422000 29.91822000
H 28.00915000 14.98034000 31.45640000
H 31.10898000 12.57904000 29.28415000
H 32.32319000 13.91761000 29.38292000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '205THR-209LEU-2')] = qcdb.Molecule("""
0 1
C 27.52100000 12.50600000 26.48200000
C 29.67700000 10.31900000 28.70500000
C 28.05900000 11.83100000 27.72700000
O 27.63600000 12.13900000 28.84700000
N 29.02300000 10.93300000 27.56400000
H 26.99500000 13.40000000 26.81100000
H 29.34100000 10.70300000 26.62900000
H 28.94100000 9.74600000 29.27000000
H 28.34116000 12.82075000 25.81997000
H 26.77913000 11.87706000 25.96813000
H 30.48129000 9.63955500 28.38644000
H 30.06111000 11.10674000 29.36977000
--
0 1
C 26.86500000 12.72100000 32.66600000
C 28.58400000 15.47400000 30.65900000
C 27.79100000 14.79300000 31.75900000
O 27.31800000 15.47600000 32.67200000
N 27.66900000 13.46700000 31.70400000
H 28.08700000 12.97100000 30.92600000
H 26.13800000 13.39700000 33.11100000
H 29.17400000 16.23700000 31.17100000
H 26.30931000 11.90977000 32.17293000
H 27.42080000 12.32765000 33.52992000
H 29.28648000 14.79819000 30.14929000
H 28.00426000 16.04422000 29.91822000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '228ARG-232GLU-1')] = qcdb.Molecule("""
0 1
C 48.27300000 30.47900000 27.65500000
C 46.29600000 28.47400000 25.10100000
C 47.53200000 30.13600000 26.37000000
O 47.41000000 30.96700000 25.48200000
N 47.04600000 28.89700000 26.27700000
H 48.24600000 31.56700000 27.76600000
H 47.26200000 28.22400000 27.00400000
H 46.93800000 28.52200000 24.22000000
H 47.79481000 30.00687000 28.52588000
H 49.32228000 30.15311000 27.60200000
H 45.95848000 27.43677000 25.24327000
H 45.42364000 29.12286000 24.93374000
--
0 1
C 46.62400000 32.86600000 22.40200000
C 45.05200000 33.85700000 25.70700000
C 45.40700000 33.90800000 24.22600000
O 44.98000000 34.79300000 23.48100000
N 46.20200000 32.93500000 23.79700000
H 46.52900000 32.22200000 24.44300000
H 47.02700000 33.83900000 22.11300000
H 44.24900000 34.57300000 25.88800000
H 47.42942000 32.12782000 22.27396000
H 45.78943000 32.67093000 21.71248000
H 44.71165000 32.84806000 25.98306000
H 45.91216000 34.12701000 26.33726000
units angstrom
""")
# <<< Derived Geometry Strings >>>
for rxn in HRXN:
GEOS['%s-%s-monoA-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1)
GEOS['%s-%s-monoB-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2)
GEOS['%s-%s-monoA-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1, 2)
GEOS['%s-%s-monoB-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2, 1)
|