hse-homeworks / example / modeller_cox3.md @ 491b9a4d
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```python |
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import sys |
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sys.path.append('/usr/lib/modeller9.12/modlib/')
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sys.path.append('/usr/lib/modeller9.12/lib/x86_64-intel8/python2.5/')
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import modeller |
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import _modeller |
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import modeller.automodel |
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#impo modeller.automodel import * |
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``` |
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```python |
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env=modeller.environ() |
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env.io.hetatm=False #True |
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``` |
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```python |
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cd /home/domain/anur/work/cox3 |
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``` |
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/home/domain/anur/work/cox3 |
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```python |
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alignm=modeller.alignment(env) |
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alignm.append(file='COX3.fasta', align_codes='all',alignment_format='FASTA') |
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mdl1 = modeller.model(env, file='1v55.pdb', model_segment=('FIRST:'+'C', 'LAST:'+'C'))
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mdl2 = modeller.model(env, file='1v55.pdb', model_segment=('FIRST:'+'P', 'LAST:'+'P'))
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alignm.append_model(mdl1, atom_files='1v55.pdb', align_codes='1v55_C') |
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alignm.append_model(mdl2, atom_files='1v55.pdb', align_codes='1v55_P') |
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``` |
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```python |
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alignm.salign() |
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s= alignm[0] |
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for i in range(len(alignm)): |
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print "%s identical to wt in %4.1f perc" %(alignm[i].code,s.get_sequence_identity(alignm[i])) |
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aln.write(file='all_in_one.ali', alignment_format='PIR') |
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``` |
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SALIGN_____> adding the next group to the alignment; iteration 1 |
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SALIGN_____> adding the next group to the alignment; iteration 2 |
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SALIGN_____> adding the next group to the alignment; iteration 3 |
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SALIGN_____> adding the next group to the alignment; iteration 4 |
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SALIGN_____> adding the next group to the alignment; iteration 5 |
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SALIGN_____> adding the next group to the alignment; iteration 6 |
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SALIGN_____> adding the next group to the alignment; iteration 7 |
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SALIGN_____> adding the next group to the alignment; iteration 8 |
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SALIGN_____> adding the next group to the alignment; iteration 9 |
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SALIGN_____> adding the next group to the alignment; iteration 10 |
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SALIGN_____> adding the next group to the alignment; iteration 11 |
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9913 identical to wt in 100.0 perc |
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9606_V identical to wt in 87.7 perc |
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9606_A identical to wt in 87.4 perc |
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9606_I identical to wt in 87.4 perc |
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9606_F identical to wt in 87.4 perc |
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9606_S identical to wt in 87.4 perc |
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9606_L identical to wt in 87.4 perc |
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9606_M identical to wt in 87.4 perc |
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9606_E identical to wt in 87.4 perc |
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9606_T identical to wt in 87.4 perc |
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1v55_C identical to wt in 100.0 perc |
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1v55_P identical to wt in 100.0 perc |
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```python |
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for s in aln[:-2]: |
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print s.code |
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a = modeller.automodel.automodel(env, alnfile='all_in_one.ali', knowns= ('1v55_C','1v55_P'), sequence = s.code )
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a.name='mod'+s.code |
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a.starting_model = 1 |
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a.ending_model = 1 |
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a.make() |
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``` |
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9913 |
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automodel__W> Topology and/or parameter libraries already in memory. These will |
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be used instead of the automodel defaults. If this is not what you |
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want, clear them before creating the automodel object with |
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env.libs.topology.clear() and env.libs.parameters.clear() |
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check_ali___> Checking pairwise structural superpositions. |
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Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
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ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
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---------------------------------------------------- |
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END OF TABLE |
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|
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check_ali___> Checking the sequence-structure alignment. |
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Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
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ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
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---------------------------------------------- |
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END OF TABLE |
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|
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getf_______W> RTF restraint not found in the atoms list: |
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residue type, indices: 16 261 |
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atom names : C +N |
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atom indices : 2123 0 |
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|
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getf_______W> RTF restraint not found in the atoms list: |
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residue type, indices: 16 261 |
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atom names : C CA +N O |
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atom indices : 2123 2120 0 2124 |
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mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
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least one known structure available. MDT, not library, potential is used. |
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0 atoms in HETATM/BLK residues constrained |
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to protein atoms within 2.30 angstroms |
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and protein CA atoms within 10.00 angstroms |
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0 atoms in residues without defined topology |
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constrained to be rigid bodies |
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condens_443_> Restraints marked for deletion were removed. |
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Total number of restraints before, now: 26595 24757 |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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|
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|
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>> ENERGY; Differences between the model's features and restraints: |
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Number of all residues in MODEL : 261 |
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Number of all, selected real atoms : 2125 2125 |
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Number of all, selected pseudo atoms : 0 0 |
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Number of all static, selected restraints : 24757 24757 |
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COVALENT_CYS : F |
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NONBONDED_SEL_ATOMS : 1 |
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Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4695 |
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Dynamic pairs routine : 2, NATM x NATM cell sorting |
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Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
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LENNARD_JONES_SWITCH : 6.500 7.500 |
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COULOMB_JONES_SWITCH : 6.500 7.500 |
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RESIDUE_SPAN_RANGE : 0 99999 |
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NLOGN_USE : 15 |
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CONTACT_SHELL : 4.000 |
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DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
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SPHERE_STDV : 0.050 |
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RADII_FACTOR : 0.820 |
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Current energy : 7158.1758 |
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Summary of the restraint violations: |
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|
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NUM ... number of restraints. |
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NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
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RVIOL ... relative difference from the best value. |
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NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
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RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
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RMS_2 ... RMS(feature, best_value, NUMB). |
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MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
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|
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# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
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------------------------------------------------------------------------------------------------------ |
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1 Bond length potential : 2212 0 0 0.004 0.004 11.948 1.000 |
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2 Bond angle potential : 3027 0 2 1.873 1.873 208.11 1.000 |
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3 Stereochemical cosine torsion poten: 1709 0 19 38.273 38.273 369.73 1.000 |
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4 Stereochemical improper torsion pot: 1048 0 1 1.125 1.125 25.935 1.000 |
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5 Soft-sphere overlap restraints : 4695 0 0 0.001 0.001 0.43761 1.000 |
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6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
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7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
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8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
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9 Distance restraints 1 (CA-CA) : 4433 0 2 0.120 0.120 586.51 1.000 |
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10 Distance restraints 2 (N-O) : 4608 0 0 0.133 0.133 869.96 1.000 |
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11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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13 Mainchain Omega dihedral restraints: 260 0 2 3.409 3.409 34.801 1.000 |
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14 Sidechain Chi_1 dihedral restraints: 226 0 1 46.061 46.061 13.243 1.000 |
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15 Sidechain Chi_2 dihedral restraints: 165 0 2 63.301 63.301 33.559 1.000 |
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16 Sidechain Chi_3 dihedral restraints: 46 0 0 69.837 69.837 26.999 1.000 |
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17 Sidechain Chi_4 dihedral restraints: 8 0 0 125.128 125.128 7.1805 1.000 |
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18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
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21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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23 Distance restraints 3 (SDCH-MNCH) : 4161 0 0 0.334 0.334 2942.5 1.000 |
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24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
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25 Phi/Psi pair of dihedral restraints: 259 3 9 15.024 19.220 -172.15 1.000 |
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26 Distance restraints 4 (SDCH-SDCH) : 2595 0 12 0.772 0.772 2199.4 1.000 |
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27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
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28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
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29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
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30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
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36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
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37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
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38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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# Heavy relative violation of each residue is written to: 9913.V99990001 |
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# The profile is NOT normalized by the number of restraints. |
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# The profiles are smoothed over a window of residues: 1 |
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# The sum of all numbers in the file: 18744.2441 |
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List of the violated restraints: |
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A restraint is violated when the relative difference |
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from the best value (RVIOL) is larger than CUTOFF. |
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|
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ICSR ... index of a restraint in the current set. |
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RESNO ... residue numbers of the first two atoms. |
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ATM ... IUPAC atom names of the first two atoms. |
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FEAT ... the value of the feature in the model. |
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restr ... the mean of the basis restraint with the smallest |
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difference from the model (local minimum). |
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viol ... difference from the local minimum. |
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rviol ... relative difference from the local minimum. |
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RESTR ... the best value (global minimum). |
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VIOL ... difference from the best value. |
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RVIOL ... relative difference from the best value. |
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|
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|
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------------------------------------------------------------------------------------------------- |
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Feature 25 : Phi/Psi pair of dihedral restraints |
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List of the RVIOL violations larger than : 6.5000 |
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# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
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1 7997 1M 2T C N 7 9 -90.07 -78.10 21.48 0.71 -63.20 152.65 21.37 |
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1 2T 2T N CA 9 10 167.63 149.80 -42.10 |
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2 8123 127L 128E C N 1023 1025 -85.08 -63.60 83.66 12.37 -69.30 97.63 6.89 |
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2 128E 128E N CA 1025 1026 -121.16 -40.30 142.50 |
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3 8227 231H 232H C N 1849 1851 -111.37 -63.20 75.39 8.23 -63.20 75.39 8.23 |
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3 232H 232H N CA 1851 1852 15.69 -42.30 -42.30 |
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report______> Distribution of short non-bonded contacts: |
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DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
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DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
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FREQUENCY: 0 0 0 0 0 7 11 61 168 215 199 279 378 411 383 |
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<< end of ENERGY. |
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>> Summary of successfully produced models: |
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Filename molpdf |
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---------------------------------------- |
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9913.B99990001.pdb 7158.17578 |
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9606_V |
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automodel__W> Topology and/or parameter libraries already in memory. These will |
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be used instead of the automodel defaults. If this is not what you |
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want, clear them before creating the automodel object with |
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env.libs.topology.clear() and env.libs.parameters.clear() |
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|
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|
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check_ali___> Checking pairwise structural superpositions. |
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|
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Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
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|
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ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
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---------------------------------------------------- |
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END OF TABLE |
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|
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check_ali___> Checking the sequence-structure alignment. |
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|
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Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
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|
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ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
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---------------------------------------------- |
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END OF TABLE |
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|
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getf_______W> RTF restraint not found in the atoms list: |
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residue type, indices: 16 261 |
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atom names : C +N |
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atom indices : 2125 0 |
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|
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getf_______W> RTF restraint not found in the atoms list: |
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residue type, indices: 16 261 |
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atom names : C CA +N O |
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atom indices : 2125 2122 0 2126 |
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mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
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least one known structure available. MDT, not library, potential is used. |
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0 atoms in HETATM/BLK residues constrained |
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to protein atoms within 2.30 angstroms |
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and protein CA atoms within 10.00 angstroms |
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0 atoms in residues without defined topology |
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constrained to be rigid bodies |
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condens_443_> Restraints marked for deletion were removed. |
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Total number of restraints before, now: 26187 24337 |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
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|
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|
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>> ENERGY; Differences between the model's features and restraints: |
| 328 |
Number of all residues in MODEL : 261 |
| 329 |
Number of all, selected real atoms : 2127 2127 |
| 330 |
Number of all, selected pseudo atoms : 0 0 |
| 331 |
Number of all static, selected restraints : 24337 24337 |
| 332 |
COVALENT_CYS : F |
| 333 |
NONBONDED_SEL_ATOMS : 1 |
| 334 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4811 |
| 335 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 336 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 337 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
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COULOMB_JONES_SWITCH : 6.500 7.500 |
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RESIDUE_SPAN_RANGE : 0 99999 |
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NLOGN_USE : 15 |
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CONTACT_SHELL : 4.000 |
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DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
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SPHERE_STDV : 0.050 |
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RADII_FACTOR : 0.820 |
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Current energy : 6565.6021 |
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|
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|
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|
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|
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|
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Summary of the restraint violations: |
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|
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NUM ... number of restraints. |
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NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 355 |
RVIOL ... relative difference from the best value. |
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NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
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RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
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RMS_2 ... RMS(feature, best_value, NUMB). |
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MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
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|
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# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 362 |
------------------------------------------------------------------------------------------------------ |
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1 Bond length potential : 2214 0 0 0.004 0.004 10.728 1.000 |
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2 Bond angle potential : 3030 0 2 1.780 1.780 190.34 1.000 |
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3 Stereochemical cosine torsion poten: 1707 0 16 38.781 38.781 372.96 1.000 |
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4 Stereochemical improper torsion pot: 1045 0 0 1.058 1.058 23.385 1.000 |
| 367 |
5 Soft-sphere overlap restraints : 4811 0 0 0.001 0.001 1.0434 1.000 |
| 368 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 369 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 370 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
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9 Distance restraints 1 (CA-CA) : 4433 0 0 0.094 0.094 588.07 1.000 |
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10 Distance restraints 2 (N-O) : 4608 0 0 0.117 0.117 689.60 1.000 |
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11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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13 Mainchain Omega dihedral restraints: 260 0 1 3.209 3.209 30.726 1.000 |
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14 Sidechain Chi_1 dihedral restraints: 227 0 1 54.523 54.523 23.232 1.000 |
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15 Sidechain Chi_2 dihedral restraints: 168 0 1 61.214 61.214 40.466 1.000 |
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16 Sidechain Chi_3 dihedral restraints: 48 0 0 58.055 58.055 24.592 1.000 |
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17 Sidechain Chi_4 dihedral restraints: 8 0 0 120.815 120.815 4.9296 1.000 |
| 380 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
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21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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23 Distance restraints 3 (SDCH-MNCH) : 3900 0 0 0.332 0.332 2735.1 1.000 |
| 386 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
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25 Phi/Psi pair of dihedral restraints: 259 3 10 14.794 19.369 -174.12 1.000 |
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26 Distance restraints 4 (SDCH-SDCH) : 2430 0 11 0.714 0.714 2004.5 1.000 |
| 389 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
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28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
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29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
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30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
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31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 394 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 395 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 396 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 397 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 398 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 399 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 400 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 401 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 402 |
|
| 403 |
|
| 404 |
|
| 405 |
# Heavy relative violation of each residue is written to: 9606_V.V99990001 |
| 406 |
# The profile is NOT normalized by the number of restraints. |
| 407 |
# The profiles are smoothed over a window of residues: 1 |
| 408 |
# The sum of all numbers in the file: 18410.9668 |
| 409 |
|
| 410 |
|
| 411 |
|
| 412 |
List of the violated restraints: |
| 413 |
A restraint is violated when the relative difference |
| 414 |
from the best value (RVIOL) is larger than CUTOFF. |
| 415 |
|
| 416 |
ICSR ... index of a restraint in the current set. |
| 417 |
RESNO ... residue numbers of the first two atoms. |
| 418 |
ATM ... IUPAC atom names of the first two atoms. |
| 419 |
FEAT ... the value of the feature in the model. |
| 420 |
restr ... the mean of the basis restraint with the smallest |
| 421 |
difference from the model (local minimum). |
| 422 |
viol ... difference from the local minimum. |
| 423 |
rviol ... relative difference from the local minimum. |
| 424 |
RESTR ... the best value (global minimum). |
| 425 |
VIOL ... difference from the best value. |
| 426 |
RVIOL ... relative difference from the best value. |
| 427 |
|
| 428 |
|
| 429 |
------------------------------------------------------------------------------------------------- |
| 430 |
|
| 431 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 432 |
List of the RVIOL violations larger than : 6.5000 |
| 433 |
|
| 434 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 435 |
1 7997 1M 2T C N 7 9 -73.89 -78.10 5.52 0.36 -63.20 164.87 21.85 |
| 436 |
1 2T 2T N CA 9 10 153.38 149.80 -42.10 |
| 437 |
2 8123 127L 128E C N 1026 1028 -86.32 -63.60 82.64 12.30 -69.30 99.21 6.96 |
| 438 |
2 128E 128E N CA 1028 1029 -119.76 -40.30 142.50 |
| 439 |
3 8227 231H 232H C N 1851 1853 -113.42 -63.20 79.87 8.68 -63.20 79.87 8.68 |
| 440 |
3 232H 232H N CA 1853 1854 19.80 -42.30 -42.30 |
| 441 |
|
| 442 |
|
| 443 |
report______> Distribution of short non-bonded contacts: |
| 444 |
|
| 445 |
|
| 446 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 447 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 448 |
FREQUENCY: 0 0 0 0 0 9 17 72 217 228 179 284 367 429 353 |
| 449 |
|
| 450 |
|
| 451 |
<< end of ENERGY. |
| 452 |
|
| 453 |
>> Summary of successfully produced models: |
| 454 |
Filename molpdf |
| 455 |
---------------------------------------- |
| 456 |
9606_V.B99990001.pdb 6565.60205 |
| 457 |
|
| 458 |
9606_A |
| 459 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 460 |
be used instead of the automodel defaults. If this is not what you |
| 461 |
want, clear them before creating the automodel object with |
| 462 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 463 |
|
| 464 |
|
| 465 |
check_ali___> Checking pairwise structural superpositions. |
| 466 |
|
| 467 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 468 |
|
| 469 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 470 |
---------------------------------------------------- |
| 471 |
END OF TABLE |
| 472 |
|
| 473 |
check_ali___> Checking the sequence-structure alignment. |
| 474 |
|
| 475 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 476 |
|
| 477 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 478 |
---------------------------------------------- |
| 479 |
END OF TABLE |
| 480 |
|
| 481 |
getf_______W> RTF restraint not found in the atoms list: |
| 482 |
residue type, indices: 16 261 |
| 483 |
atom names : C +N |
| 484 |
atom indices : 2123 0 |
| 485 |
|
| 486 |
getf_______W> RTF restraint not found in the atoms list: |
| 487 |
residue type, indices: 16 261 |
| 488 |
atom names : C CA +N O |
| 489 |
atom indices : 2123 2120 0 2124 |
| 490 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 491 |
least one known structure available. MDT, not library, potential is used. |
| 492 |
0 atoms in HETATM/BLK residues constrained |
| 493 |
to protein atoms within 2.30 angstroms |
| 494 |
and protein CA atoms within 10.00 angstroms |
| 495 |
0 atoms in residues without defined topology |
| 496 |
constrained to be rigid bodies |
| 497 |
condens_443_> Restraints marked for deletion were removed. |
| 498 |
Total number of restraints before, now: 26163 24314 |
| 499 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 500 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 501 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 502 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 503 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 504 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 505 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 506 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 507 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 508 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 509 |
iupac_m_484W> Dihedral still outside +-90: 90.0977 |
| 510 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 511 |
|
| 512 |
|
| 513 |
>> ENERGY; Differences between the model's features and restraints: |
| 514 |
Number of all residues in MODEL : 261 |
| 515 |
Number of all, selected real atoms : 2125 2125 |
| 516 |
Number of all, selected pseudo atoms : 0 0 |
| 517 |
Number of all static, selected restraints : 24314 24314 |
| 518 |
COVALENT_CYS : F |
| 519 |
NONBONDED_SEL_ATOMS : 1 |
| 520 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4761 |
| 521 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 522 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 523 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 524 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 525 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 526 |
NLOGN_USE : 15 |
| 527 |
CONTACT_SHELL : 4.000 |
| 528 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 529 |
SPHERE_STDV : 0.050 |
| 530 |
RADII_FACTOR : 0.820 |
| 531 |
Current energy : 6569.2383 |
| 532 |
|
| 533 |
|
| 534 |
|
| 535 |
|
| 536 |
|
| 537 |
Summary of the restraint violations: |
| 538 |
|
| 539 |
NUM ... number of restraints. |
| 540 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 541 |
RVIOL ... relative difference from the best value. |
| 542 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 543 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 544 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 545 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 546 |
|
| 547 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 548 |
------------------------------------------------------------------------------------------------------ |
| 549 |
1 Bond length potential : 2212 0 0 0.004 0.004 11.764 1.000 |
| 550 |
2 Bond angle potential : 3027 0 3 1.803 1.803 193.50 1.000 |
| 551 |
3 Stereochemical cosine torsion poten: 1704 0 17 38.650 38.650 371.69 1.000 |
| 552 |
4 Stereochemical improper torsion pot: 1044 0 0 1.071 1.071 24.081 1.000 |
| 553 |
5 Soft-sphere overlap restraints : 4761 0 0 0.001 0.001 0.95893 1.000 |
| 554 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 555 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 556 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 557 |
9 Distance restraints 1 (CA-CA) : 4433 0 0 0.094 0.094 588.59 1.000 |
| 558 |
10 Distance restraints 2 (N-O) : 4608 0 0 0.118 0.118 687.22 1.000 |
| 559 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 560 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 561 |
13 Mainchain Omega dihedral restraints: 260 0 1 3.305 3.305 32.628 1.000 |
| 562 |
14 Sidechain Chi_1 dihedral restraints: 226 0 0 51.035 51.035 11.649 1.000 |
| 563 |
15 Sidechain Chi_2 dihedral restraints: 168 0 1 60.161 60.161 31.284 1.000 |
| 564 |
16 Sidechain Chi_3 dihedral restraints: 48 0 0 48.215 48.215 25.921 1.000 |
| 565 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 71.145 71.145 6.3579 1.000 |
| 566 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 567 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 568 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 569 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 570 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 571 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.350 0.350 2733.9 1.000 |
| 572 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 573 |
25 Phi/Psi pair of dihedral restraints: 259 3 8 14.878 19.641 -174.12 1.000 |
| 574 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 7 0.754 0.754 2023.8 1.000 |
| 575 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 576 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 577 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 578 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 579 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 580 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 581 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 582 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 583 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 584 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 585 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 586 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 587 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 588 |
|
| 589 |
|
| 590 |
|
| 591 |
# Heavy relative violation of each residue is written to: 9606_A.V99990001 |
| 592 |
# The profile is NOT normalized by the number of restraints. |
| 593 |
# The profiles are smoothed over a window of residues: 1 |
| 594 |
# The sum of all numbers in the file: 17983.2812 |
| 595 |
|
| 596 |
|
| 597 |
|
| 598 |
List of the violated restraints: |
| 599 |
A restraint is violated when the relative difference |
| 600 |
from the best value (RVIOL) is larger than CUTOFF. |
| 601 |
|
| 602 |
ICSR ... index of a restraint in the current set. |
| 603 |
RESNO ... residue numbers of the first two atoms. |
| 604 |
ATM ... IUPAC atom names of the first two atoms. |
| 605 |
FEAT ... the value of the feature in the model. |
| 606 |
restr ... the mean of the basis restraint with the smallest |
| 607 |
difference from the model (local minimum). |
| 608 |
viol ... difference from the local minimum. |
| 609 |
rviol ... relative difference from the local minimum. |
| 610 |
RESTR ... the best value (global minimum). |
| 611 |
VIOL ... difference from the best value. |
| 612 |
RVIOL ... relative difference from the best value. |
| 613 |
|
| 614 |
|
| 615 |
------------------------------------------------------------------------------------------------- |
| 616 |
|
| 617 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 618 |
List of the RVIOL violations larger than : 6.5000 |
| 619 |
|
| 620 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 621 |
1 7988 1M 2T C N 7 9 -133.19 -124.80 17.39 0.55 -63.20 173.88 26.89 |
| 622 |
1 2T 2T N CA 9 10 158.73 143.50 -42.10 |
| 623 |
2 8114 127L 128E C N 1024 1026 -86.72 -63.60 84.50 12.57 -69.30 97.50 6.82 |
| 624 |
2 128E 128E N CA 1026 1027 -121.57 -40.30 142.50 |
| 625 |
3 8218 231H 232H C N 1849 1851 -114.73 -63.20 81.73 8.89 -63.20 81.73 8.89 |
| 626 |
3 232H 232H N CA 1851 1852 21.13 -42.30 -42.30 |
| 627 |
|
| 628 |
|
| 629 |
report______> Distribution of short non-bonded contacts: |
| 630 |
|
| 631 |
|
| 632 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 633 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 634 |
FREQUENCY: 0 0 0 0 0 8 13 55 183 249 221 279 367 400 354 |
| 635 |
|
| 636 |
|
| 637 |
<< end of ENERGY. |
| 638 |
|
| 639 |
>> Summary of successfully produced models: |
| 640 |
Filename molpdf |
| 641 |
---------------------------------------- |
| 642 |
9606_A.B99990001.pdb 6569.23828 |
| 643 |
|
| 644 |
9606_I |
| 645 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 646 |
be used instead of the automodel defaults. If this is not what you |
| 647 |
want, clear them before creating the automodel object with |
| 648 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 649 |
|
| 650 |
|
| 651 |
check_ali___> Checking pairwise structural superpositions. |
| 652 |
|
| 653 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 654 |
|
| 655 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 656 |
---------------------------------------------------- |
| 657 |
END OF TABLE |
| 658 |
|
| 659 |
check_ali___> Checking the sequence-structure alignment. |
| 660 |
|
| 661 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 662 |
|
| 663 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 664 |
---------------------------------------------- |
| 665 |
END OF TABLE |
| 666 |
|
| 667 |
getf_______W> RTF restraint not found in the atoms list: |
| 668 |
residue type, indices: 16 261 |
| 669 |
atom names : C +N |
| 670 |
atom indices : 2126 0 |
| 671 |
|
| 672 |
getf_______W> RTF restraint not found in the atoms list: |
| 673 |
residue type, indices: 16 261 |
| 674 |
atom names : C CA +N O |
| 675 |
atom indices : 2126 2123 0 2127 |
| 676 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 677 |
least one known structure available. MDT, not library, potential is used. |
| 678 |
0 atoms in HETATM/BLK residues constrained |
| 679 |
to protein atoms within 2.30 angstroms |
| 680 |
and protein CA atoms within 10.00 angstroms |
| 681 |
0 atoms in residues without defined topology |
| 682 |
constrained to be rigid bodies |
| 683 |
condens_443_> Restraints marked for deletion were removed. |
| 684 |
Total number of restraints before, now: 26179 24328 |
| 685 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 686 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 687 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 688 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 689 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 690 |
|
| 691 |
|
| 692 |
>> ENERGY; Differences between the model's features and restraints: |
| 693 |
Number of all residues in MODEL : 261 |
| 694 |
Number of all, selected real atoms : 2128 2128 |
| 695 |
Number of all, selected pseudo atoms : 0 0 |
| 696 |
Number of all static, selected restraints : 24328 24328 |
| 697 |
COVALENT_CYS : F |
| 698 |
NONBONDED_SEL_ATOMS : 1 |
| 699 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4871 |
| 700 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 701 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 702 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 703 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 704 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 705 |
NLOGN_USE : 15 |
| 706 |
CONTACT_SHELL : 4.000 |
| 707 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 708 |
SPHERE_STDV : 0.050 |
| 709 |
RADII_FACTOR : 0.820 |
| 710 |
Current energy : 6929.7739 |
| 711 |
|
| 712 |
|
| 713 |
|
| 714 |
|
| 715 |
|
| 716 |
Summary of the restraint violations: |
| 717 |
|
| 718 |
NUM ... number of restraints. |
| 719 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 720 |
RVIOL ... relative difference from the best value. |
| 721 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 722 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 723 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 724 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 725 |
|
| 726 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 727 |
------------------------------------------------------------------------------------------------------ |
| 728 |
1 Bond length potential : 2215 0 1 0.006 0.006 18.748 1.000 |
| 729 |
2 Bond angle potential : 3031 7 9 3.444 3.444 511.68 1.000 |
| 730 |
3 Stereochemical cosine torsion poten: 1708 0 16 38.513 38.513 368.84 1.000 |
| 731 |
4 Stereochemical improper torsion pot: 1045 0 0 1.028 1.028 21.971 1.000 |
| 732 |
5 Soft-sphere overlap restraints : 4871 1 1 0.004 0.004 11.126 1.000 |
| 733 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 734 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 735 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 736 |
9 Distance restraints 1 (CA-CA) : 4433 0 0 0.095 0.095 588.96 1.000 |
| 737 |
10 Distance restraints 2 (N-O) : 4608 0 0 0.119 0.119 684.27 1.000 |
| 738 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 739 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 740 |
13 Mainchain Omega dihedral restraints: 260 0 1 3.259 3.259 31.709 1.000 |
| 741 |
14 Sidechain Chi_1 dihedral restraints: 227 0 0 53.884 53.884 19.977 1.000 |
| 742 |
15 Sidechain Chi_2 dihedral restraints: 169 0 2 65.492 65.492 43.653 1.000 |
| 743 |
16 Sidechain Chi_3 dihedral restraints: 48 0 0 64.926 64.926 28.202 1.000 |
| 744 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 80.914 80.914 5.9267 1.000 |
| 745 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 746 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 747 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 748 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 749 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 750 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.340 0.340 2729.0 1.000 |
| 751 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 752 |
25 Phi/Psi pair of dihedral restraints: 259 3 9 15.002 18.434 -174.51 1.000 |
| 753 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 14 0.785 0.785 2040.2 1.000 |
| 754 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 755 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 756 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 757 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 758 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 759 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 760 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 761 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 762 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 763 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 764 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 765 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 766 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 767 |
|
| 768 |
|
| 769 |
|
| 770 |
# Heavy relative violation of each residue is written to: 9606_I.V99990001 |
| 771 |
# The profile is NOT normalized by the number of restraints. |
| 772 |
# The profiles are smoothed over a window of residues: 1 |
| 773 |
# The sum of all numbers in the file: 18748.8809 |
| 774 |
|
| 775 |
|
| 776 |
|
| 777 |
List of the violated restraints: |
| 778 |
A restraint is violated when the relative difference |
| 779 |
from the best value (RVIOL) is larger than CUTOFF. |
| 780 |
|
| 781 |
ICSR ... index of a restraint in the current set. |
| 782 |
RESNO ... residue numbers of the first two atoms. |
| 783 |
ATM ... IUPAC atom names of the first two atoms. |
| 784 |
FEAT ... the value of the feature in the model. |
| 785 |
restr ... the mean of the basis restraint with the smallest |
| 786 |
difference from the model (local minimum). |
| 787 |
viol ... difference from the local minimum. |
| 788 |
rviol ... relative difference from the local minimum. |
| 789 |
RESTR ... the best value (global minimum). |
| 790 |
VIOL ... difference from the best value. |
| 791 |
RVIOL ... relative difference from the best value. |
| 792 |
|
| 793 |
|
| 794 |
------------------------------------------------------------------------------------------------- |
| 795 |
|
| 796 |
Feature 2 : Bond angle potential |
| 797 |
List of the RVIOL violations larger than : 4.5000 |
| 798 |
|
| 799 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 800 |
1 5103 251F 251F CB CG 2028 2029 152.26 122.30 29.96 6.51 122.30 29.96 6.51 |
| 801 |
|
| 802 |
------------------------------------------------------------------------------------------------- |
| 803 |
|
| 804 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 805 |
List of the RVIOL violations larger than : 6.5000 |
| 806 |
|
| 807 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 808 |
1 8000 1M 2T C N 7 9 -78.13 -78.10 12.53 0.53 -63.20 156.29 21.03 |
| 809 |
1 2T 2T N CA 9 10 162.32 149.80 -42.10 |
| 810 |
2 8126 127L 128E C N 1027 1029 -80.62 -63.60 87.36 12.61 -69.30 92.21 6.63 |
| 811 |
2 128E 128E N CA 1029 1030 -125.99 -40.30 142.50 |
| 812 |
3 8230 231H 232H C N 1852 1854 -114.01 -63.20 79.74 8.70 -63.20 79.74 8.70 |
| 813 |
3 232H 232H N CA 1854 1855 19.15 -42.30 -42.30 |
| 814 |
|
| 815 |
|
| 816 |
report______> Distribution of short non-bonded contacts: |
| 817 |
|
| 818 |
|
| 819 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 820 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 821 |
FREQUENCY: 0 0 0 0 0 10 16 74 185 265 204 297 367 415 381 |
| 822 |
|
| 823 |
|
| 824 |
<< end of ENERGY. |
| 825 |
|
| 826 |
>> Summary of successfully produced models: |
| 827 |
Filename molpdf |
| 828 |
---------------------------------------- |
| 829 |
9606_I.B99990001.pdb 6929.77393 |
| 830 |
|
| 831 |
9606_F |
| 832 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 833 |
be used instead of the automodel defaults. If this is not what you |
| 834 |
want, clear them before creating the automodel object with |
| 835 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 836 |
|
| 837 |
|
| 838 |
check_ali___> Checking pairwise structural superpositions. |
| 839 |
|
| 840 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 841 |
|
| 842 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 843 |
---------------------------------------------------- |
| 844 |
END OF TABLE |
| 845 |
|
| 846 |
check_ali___> Checking the sequence-structure alignment. |
| 847 |
|
| 848 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 849 |
|
| 850 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 851 |
---------------------------------------------- |
| 852 |
END OF TABLE |
| 853 |
|
| 854 |
getf_______W> RTF restraint not found in the atoms list: |
| 855 |
residue type, indices: 16 261 |
| 856 |
atom names : C +N |
| 857 |
atom indices : 2129 0 |
| 858 |
|
| 859 |
getf_______W> RTF restraint not found in the atoms list: |
| 860 |
residue type, indices: 16 261 |
| 861 |
atom names : C CA +N O |
| 862 |
atom indices : 2129 2126 0 2130 |
| 863 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 864 |
least one known structure available. MDT, not library, potential is used. |
| 865 |
0 atoms in HETATM/BLK residues constrained |
| 866 |
to protein atoms within 2.30 angstroms |
| 867 |
and protein CA atoms within 10.00 angstroms |
| 868 |
0 atoms in residues without defined topology |
| 869 |
constrained to be rigid bodies |
| 870 |
condens_443_> Restraints marked for deletion were removed. |
| 871 |
Total number of restraints before, now: 26199 24348 |
| 872 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 873 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 874 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 875 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 876 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 877 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 878 |
|
| 879 |
|
| 880 |
>> ENERGY; Differences between the model's features and restraints: |
| 881 |
Number of all residues in MODEL : 261 |
| 882 |
Number of all, selected real atoms : 2131 2131 |
| 883 |
Number of all, selected pseudo atoms : 0 0 |
| 884 |
Number of all static, selected restraints : 24348 24348 |
| 885 |
COVALENT_CYS : F |
| 886 |
NONBONDED_SEL_ATOMS : 1 |
| 887 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4778 |
| 888 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 889 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 890 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 891 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 892 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 893 |
NLOGN_USE : 15 |
| 894 |
CONTACT_SHELL : 4.000 |
| 895 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 896 |
SPHERE_STDV : 0.050 |
| 897 |
RADII_FACTOR : 0.820 |
| 898 |
Current energy : 6458.9883 |
| 899 |
|
| 900 |
|
| 901 |
|
| 902 |
|
| 903 |
|
| 904 |
Summary of the restraint violations: |
| 905 |
|
| 906 |
NUM ... number of restraints. |
| 907 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 908 |
RVIOL ... relative difference from the best value. |
| 909 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 910 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 911 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 912 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 913 |
|
| 914 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 915 |
------------------------------------------------------------------------------------------------------ |
| 916 |
1 Bond length potential : 2219 0 0 0.004 0.004 10.494 1.000 |
| 917 |
2 Bond angle potential : 3036 0 2 1.731 1.731 180.53 1.000 |
| 918 |
3 Stereochemical cosine torsion poten: 1714 0 15 38.612 38.612 367.11 1.000 |
| 919 |
4 Stereochemical improper torsion pot: 1050 0 0 0.952 0.952 19.641 1.000 |
| 920 |
5 Soft-sphere overlap restraints : 4778 0 0 0.001 0.001 0.58739 1.000 |
| 921 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 922 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 923 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 924 |
9 Distance restraints 1 (CA-CA) : 4433 0 0 0.088 0.088 582.88 1.000 |
| 925 |
10 Distance restraints 2 (N-O) : 4608 0 0 0.116 0.116 683.82 1.000 |
| 926 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 927 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 928 |
13 Mainchain Omega dihedral restraints: 260 0 1 3.247 3.247 31.478 1.000 |
| 929 |
14 Sidechain Chi_1 dihedral restraints: 227 0 0 51.888 51.888 7.6842 1.000 |
| 930 |
15 Sidechain Chi_2 dihedral restraints: 169 0 1 64.007 64.007 31.177 1.000 |
| 931 |
16 Sidechain Chi_3 dihedral restraints: 48 0 0 65.360 65.360 28.065 1.000 |
| 932 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 76.540 76.540 4.6040 1.000 |
| 933 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 934 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 935 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 936 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 937 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 938 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.294 0.294 2710.2 1.000 |
| 939 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 940 |
25 Phi/Psi pair of dihedral restraints: 259 3 9 14.765 19.037 -178.33 1.000 |
| 941 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 5 0.669 0.669 1979.0 1.000 |
| 942 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 943 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 944 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 945 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 946 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 947 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 948 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 949 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 950 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 951 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 952 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 953 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 954 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 955 |
|
| 956 |
|
| 957 |
|
| 958 |
# Heavy relative violation of each residue is written to: 9606_F.V99990001 |
| 959 |
# The profile is NOT normalized by the number of restraints. |
| 960 |
# The profiles are smoothed over a window of residues: 1 |
| 961 |
# The sum of all numbers in the file: 17361.5898 |
| 962 |
|
| 963 |
|
| 964 |
|
| 965 |
List of the violated restraints: |
| 966 |
A restraint is violated when the relative difference |
| 967 |
from the best value (RVIOL) is larger than CUTOFF. |
| 968 |
|
| 969 |
ICSR ... index of a restraint in the current set. |
| 970 |
RESNO ... residue numbers of the first two atoms. |
| 971 |
ATM ... IUPAC atom names of the first two atoms. |
| 972 |
FEAT ... the value of the feature in the model. |
| 973 |
restr ... the mean of the basis restraint with the smallest |
| 974 |
difference from the model (local minimum). |
| 975 |
viol ... difference from the local minimum. |
| 976 |
rviol ... relative difference from the local minimum. |
| 977 |
RESTR ... the best value (global minimum). |
| 978 |
VIOL ... difference from the best value. |
| 979 |
RVIOL ... relative difference from the best value. |
| 980 |
|
| 981 |
|
| 982 |
------------------------------------------------------------------------------------------------- |
| 983 |
|
| 984 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 985 |
List of the RVIOL violations larger than : 6.5000 |
| 986 |
|
| 987 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 988 |
1 8020 1M 2T C N 7 9 -76.22 -78.10 9.41 0.47 -63.20 159.41 21.31 |
| 989 |
1 2T 2T N CA 9 10 159.02 149.80 -42.10 |
| 990 |
2 8146 127L 128E C N 1030 1032 -86.22 -63.60 82.68 12.30 -69.30 99.13 6.96 |
| 991 |
2 128E 128E N CA 1032 1033 -119.82 -40.30 142.50 |
| 992 |
3 8250 231H 232H C N 1855 1857 -112.98 -63.20 78.73 8.57 -63.20 78.73 8.57 |
| 993 |
3 232H 232H N CA 1857 1858 18.69 -42.30 -42.30 |
| 994 |
|
| 995 |
|
| 996 |
report______> Distribution of short non-bonded contacts: |
| 997 |
|
| 998 |
|
| 999 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 1000 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 1001 |
FREQUENCY: 0 0 0 0 0 5 20 66 185 232 194 296 363 405 376 |
| 1002 |
|
| 1003 |
|
| 1004 |
<< end of ENERGY. |
| 1005 |
|
| 1006 |
>> Summary of successfully produced models: |
| 1007 |
Filename molpdf |
| 1008 |
---------------------------------------- |
| 1009 |
9606_F.B99990001.pdb 6458.98828 |
| 1010 |
|
| 1011 |
9606_S |
| 1012 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 1013 |
be used instead of the automodel defaults. If this is not what you |
| 1014 |
want, clear them before creating the automodel object with |
| 1015 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 1016 |
|
| 1017 |
|
| 1018 |
check_ali___> Checking pairwise structural superpositions. |
| 1019 |
|
| 1020 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 1021 |
|
| 1022 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 1023 |
---------------------------------------------------- |
| 1024 |
END OF TABLE |
| 1025 |
|
| 1026 |
check_ali___> Checking the sequence-structure alignment. |
| 1027 |
|
| 1028 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 1029 |
|
| 1030 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 1031 |
---------------------------------------------- |
| 1032 |
END OF TABLE |
| 1033 |
|
| 1034 |
getf_______W> RTF restraint not found in the atoms list: |
| 1035 |
residue type, indices: 16 261 |
| 1036 |
atom names : C +N |
| 1037 |
atom indices : 2124 0 |
| 1038 |
|
| 1039 |
getf_______W> RTF restraint not found in the atoms list: |
| 1040 |
residue type, indices: 16 261 |
| 1041 |
atom names : C CA +N O |
| 1042 |
atom indices : 2124 2121 0 2125 |
| 1043 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 1044 |
least one known structure available. MDT, not library, potential is used. |
| 1045 |
0 atoms in HETATM/BLK residues constrained |
| 1046 |
to protein atoms within 2.30 angstroms |
| 1047 |
and protein CA atoms within 10.00 angstroms |
| 1048 |
0 atoms in residues without defined topology |
| 1049 |
constrained to be rigid bodies |
| 1050 |
condens_443_> Restraints marked for deletion were removed. |
| 1051 |
Total number of restraints before, now: 26168 24318 |
| 1052 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1053 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1054 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1055 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1056 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1057 |
|
| 1058 |
|
| 1059 |
>> ENERGY; Differences between the model's features and restraints: |
| 1060 |
Number of all residues in MODEL : 261 |
| 1061 |
Number of all, selected real atoms : 2126 2126 |
| 1062 |
Number of all, selected pseudo atoms : 0 0 |
| 1063 |
Number of all static, selected restraints : 24318 24318 |
| 1064 |
COVALENT_CYS : F |
| 1065 |
NONBONDED_SEL_ATOMS : 1 |
| 1066 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4781 |
| 1067 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 1068 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 1069 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 1070 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 1071 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 1072 |
NLOGN_USE : 15 |
| 1073 |
CONTACT_SHELL : 4.000 |
| 1074 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 1075 |
SPHERE_STDV : 0.050 |
| 1076 |
RADII_FACTOR : 0.820 |
| 1077 |
Current energy : 6496.0596 |
| 1078 |
|
| 1079 |
|
| 1080 |
|
| 1081 |
|
| 1082 |
|
| 1083 |
Summary of the restraint violations: |
| 1084 |
|
| 1085 |
NUM ... number of restraints. |
| 1086 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 1087 |
RVIOL ... relative difference from the best value. |
| 1088 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 1089 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 1090 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 1091 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 1092 |
|
| 1093 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 1094 |
------------------------------------------------------------------------------------------------------ |
| 1095 |
1 Bond length potential : 2213 0 0 0.004 0.004 10.469 1.000 |
| 1096 |
2 Bond angle potential : 3028 0 3 1.765 1.765 185.98 1.000 |
| 1097 |
3 Stereochemical cosine torsion poten: 1705 0 16 38.623 38.623 370.38 1.000 |
| 1098 |
4 Stereochemical improper torsion pot: 1044 0 0 0.990 0.990 20.826 1.000 |
| 1099 |
5 Soft-sphere overlap restraints : 4781 0 0 0.001 0.001 0.59371 1.000 |
| 1100 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1101 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1102 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1103 |
9 Distance restraints 1 (CA-CA) : 4433 0 1 0.095 0.095 587.31 1.000 |
| 1104 |
10 Distance restraints 2 (N-O) : 4608 0 0 0.117 0.117 682.60 1.000 |
| 1105 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1106 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1107 |
13 Mainchain Omega dihedral restraints: 260 0 1 3.238 3.238 31.315 1.000 |
| 1108 |
14 Sidechain Chi_1 dihedral restraints: 227 0 0 46.690 46.690 2.9465 1.000 |
| 1109 |
15 Sidechain Chi_2 dihedral restraints: 168 0 2 61.521 61.521 38.612 1.000 |
| 1110 |
16 Sidechain Chi_3 dihedral restraints: 48 0 0 52.863 52.863 26.667 1.000 |
| 1111 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 99.049 99.049 5.3430 1.000 |
| 1112 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1113 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1114 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1115 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1116 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1117 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.308 0.308 2711.7 1.000 |
| 1118 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1119 |
25 Phi/Psi pair of dihedral restraints: 259 2 10 15.336 16.194 -173.24 1.000 |
| 1120 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 8 0.704 0.704 1994.5 1.000 |
| 1121 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1122 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1123 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1124 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1125 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1126 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1127 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1128 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1129 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1130 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1131 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1132 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1133 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1134 |
|
| 1135 |
|
| 1136 |
|
| 1137 |
# Heavy relative violation of each residue is written to: 9606_S.V99990001 |
| 1138 |
# The profile is NOT normalized by the number of restraints. |
| 1139 |
# The profiles are smoothed over a window of residues: 1 |
| 1140 |
# The sum of all numbers in the file: 16972.8242 |
| 1141 |
|
| 1142 |
|
| 1143 |
|
| 1144 |
List of the violated restraints: |
| 1145 |
A restraint is violated when the relative difference |
| 1146 |
from the best value (RVIOL) is larger than CUTOFF. |
| 1147 |
|
| 1148 |
ICSR ... index of a restraint in the current set. |
| 1149 |
RESNO ... residue numbers of the first two atoms. |
| 1150 |
ATM ... IUPAC atom names of the first two atoms. |
| 1151 |
FEAT ... the value of the feature in the model. |
| 1152 |
restr ... the mean of the basis restraint with the smallest |
| 1153 |
difference from the model (local minimum). |
| 1154 |
viol ... difference from the local minimum. |
| 1155 |
rviol ... relative difference from the local minimum. |
| 1156 |
RESTR ... the best value (global minimum). |
| 1157 |
VIOL ... difference from the best value. |
| 1158 |
RVIOL ... relative difference from the best value. |
| 1159 |
|
| 1160 |
|
| 1161 |
------------------------------------------------------------------------------------------------- |
| 1162 |
|
| 1163 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 1164 |
List of the RVIOL violations larger than : 6.5000 |
| 1165 |
|
| 1166 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 1167 |
1 8117 127L 128E C N 1025 1027 -86.68 -63.60 83.76 12.47 -69.30 98.23 6.87 |
| 1168 |
1 128E 128E N CA 1027 1028 -120.82 -40.30 142.50 |
| 1169 |
2 8221 231H 232H C N 1850 1852 -114.13 -63.20 81.80 8.88 -63.20 81.80 8.88 |
| 1170 |
2 232H 232H N CA 1852 1853 21.72 -42.30 -42.30 |
| 1171 |
|
| 1172 |
|
| 1173 |
report______> Distribution of short non-bonded contacts: |
| 1174 |
|
| 1175 |
|
| 1176 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 1177 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 1178 |
FREQUENCY: 0 0 0 0 0 9 17 61 175 237 197 299 355 418 379 |
| 1179 |
|
| 1180 |
|
| 1181 |
<< end of ENERGY. |
| 1182 |
|
| 1183 |
>> Summary of successfully produced models: |
| 1184 |
Filename molpdf |
| 1185 |
---------------------------------------- |
| 1186 |
9606_S.B99990001.pdb 6496.05957 |
| 1187 |
|
| 1188 |
9606_L |
| 1189 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 1190 |
be used instead of the automodel defaults. If this is not what you |
| 1191 |
want, clear them before creating the automodel object with |
| 1192 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 1193 |
|
| 1194 |
|
| 1195 |
check_ali___> Checking pairwise structural superpositions. |
| 1196 |
|
| 1197 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 1198 |
|
| 1199 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 1200 |
---------------------------------------------------- |
| 1201 |
END OF TABLE |
| 1202 |
|
| 1203 |
check_ali___> Checking the sequence-structure alignment. |
| 1204 |
|
| 1205 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 1206 |
|
| 1207 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 1208 |
---------------------------------------------- |
| 1209 |
END OF TABLE |
| 1210 |
|
| 1211 |
getf_______W> RTF restraint not found in the atoms list: |
| 1212 |
residue type, indices: 16 261 |
| 1213 |
atom names : C +N |
| 1214 |
atom indices : 2126 0 |
| 1215 |
|
| 1216 |
getf_______W> RTF restraint not found in the atoms list: |
| 1217 |
residue type, indices: 16 261 |
| 1218 |
atom names : C CA +N O |
| 1219 |
atom indices : 2126 2123 0 2127 |
| 1220 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 1221 |
least one known structure available. MDT, not library, potential is used. |
| 1222 |
0 atoms in HETATM/BLK residues constrained |
| 1223 |
to protein atoms within 2.30 angstroms |
| 1224 |
and protein CA atoms within 10.00 angstroms |
| 1225 |
0 atoms in residues without defined topology |
| 1226 |
constrained to be rigid bodies |
| 1227 |
condens_443_> Restraints marked for deletion were removed. |
| 1228 |
Total number of restraints before, now: 26177 24326 |
| 1229 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1230 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1231 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1232 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1233 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1234 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1235 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1236 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1237 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1238 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1239 |
|
| 1240 |
|
| 1241 |
>> ENERGY; Differences between the model's features and restraints: |
| 1242 |
Number of all residues in MODEL : 261 |
| 1243 |
Number of all, selected real atoms : 2128 2128 |
| 1244 |
Number of all, selected pseudo atoms : 0 0 |
| 1245 |
Number of all static, selected restraints : 24326 24326 |
| 1246 |
COVALENT_CYS : F |
| 1247 |
NONBONDED_SEL_ATOMS : 1 |
| 1248 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4822 |
| 1249 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 1250 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 1251 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 1252 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 1253 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 1254 |
NLOGN_USE : 15 |
| 1255 |
CONTACT_SHELL : 4.000 |
| 1256 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 1257 |
SPHERE_STDV : 0.050 |
| 1258 |
RADII_FACTOR : 0.820 |
| 1259 |
Current energy : 6708.4106 |
| 1260 |
|
| 1261 |
|
| 1262 |
|
| 1263 |
|
| 1264 |
|
| 1265 |
Summary of the restraint violations: |
| 1266 |
|
| 1267 |
NUM ... number of restraints. |
| 1268 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 1269 |
RVIOL ... relative difference from the best value. |
| 1270 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 1271 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 1272 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 1273 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 1274 |
|
| 1275 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 1276 |
------------------------------------------------------------------------------------------------------ |
| 1277 |
1 Bond length potential : 2215 0 0 0.005 0.005 12.566 1.000 |
| 1278 |
2 Bond angle potential : 3031 0 3 1.867 1.867 206.95 1.000 |
| 1279 |
3 Stereochemical cosine torsion poten: 1706 0 18 39.086 39.086 379.94 1.000 |
| 1280 |
4 Stereochemical improper torsion pot: 1045 0 0 1.093 1.093 24.881 1.000 |
| 1281 |
5 Soft-sphere overlap restraints : 4822 0 0 0.001 0.001 0.90441 1.000 |
| 1282 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1283 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1284 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1285 |
9 Distance restraints 1 (CA-CA) : 4433 0 2 0.124 0.124 621.07 1.000 |
| 1286 |
10 Distance restraints 2 (N-O) : 4608 0 4 0.143 0.143 723.61 1.000 |
| 1287 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1288 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1289 |
13 Mainchain Omega dihedral restraints: 260 0 1 3.542 3.542 37.629 1.000 |
| 1290 |
14 Sidechain Chi_1 dihedral restraints: 227 0 0 50.898 50.898 15.005 1.000 |
| 1291 |
15 Sidechain Chi_2 dihedral restraints: 169 0 1 62.237 62.237 40.949 1.000 |
| 1292 |
16 Sidechain Chi_3 dihedral restraints: 48 0 0 67.335 67.335 29.038 1.000 |
| 1293 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 76.220 76.220 6.3086 1.000 |
| 1294 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1295 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1296 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1297 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1298 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1299 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.335 0.335 2726.8 1.000 |
| 1300 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1301 |
25 Phi/Psi pair of dihedral restraints: 259 7 14 19.300 28.110 -152.14 1.000 |
| 1302 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 14 0.775 0.775 2034.9 1.000 |
| 1303 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1304 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1305 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1306 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1307 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1308 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1309 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1310 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1311 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1312 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1313 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1314 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1315 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1316 |
|
| 1317 |
|
| 1318 |
|
| 1319 |
# Heavy relative violation of each residue is written to: 9606_L.V99990001 |
| 1320 |
# The profile is NOT normalized by the number of restraints. |
| 1321 |
# The profiles are smoothed over a window of residues: 1 |
| 1322 |
# The sum of all numbers in the file: 19367.4160 |
| 1323 |
|
| 1324 |
|
| 1325 |
|
| 1326 |
List of the violated restraints: |
| 1327 |
A restraint is violated when the relative difference |
| 1328 |
from the best value (RVIOL) is larger than CUTOFF. |
| 1329 |
|
| 1330 |
ICSR ... index of a restraint in the current set. |
| 1331 |
RESNO ... residue numbers of the first two atoms. |
| 1332 |
ATM ... IUPAC atom names of the first two atoms. |
| 1333 |
FEAT ... the value of the feature in the model. |
| 1334 |
restr ... the mean of the basis restraint with the smallest |
| 1335 |
difference from the model (local minimum). |
| 1336 |
viol ... difference from the local minimum. |
| 1337 |
rviol ... relative difference from the local minimum. |
| 1338 |
RESTR ... the best value (global minimum). |
| 1339 |
VIOL ... difference from the best value. |
| 1340 |
RVIOL ... relative difference from the best value. |
| 1341 |
|
| 1342 |
|
| 1343 |
------------------------------------------------------------------------------------------------- |
| 1344 |
|
| 1345 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 1346 |
List of the RVIOL violations larger than : 6.5000 |
| 1347 |
|
| 1348 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 1349 |
1 7998 1M 2T C N 7 9 -80.00 -78.10 7.10 0.25 -63.20 162.13 21.91 |
| 1350 |
1 2T 2T N CA 9 10 156.64 149.80 -42.10 |
| 1351 |
2 8007 10M 11V C N 84 86 -63.70 -62.40 2.01 0.23 -73.50 -179.80 15.52 |
| 1352 |
2 11V 11V N CA 86 87 -40.87 -42.40 139.20 |
| 1353 |
3 8008 11V 12K C N 91 93 84.34 -70.20 154.84 11.07 -70.20 154.84 11.07 |
| 1354 |
3 12K 12K N CA 93 94 130.79 140.40 140.40 |
| 1355 |
4 8119 122T 123P C N 989 991 -57.88 -58.70 24.55 1.96 -64.50 157.91 12.14 |
| 1356 |
4 123P 123P N CA 991 992 -55.03 -30.50 147.20 |
| 1357 |
5 8120 123P 124L C N 996 998 126.04 -108.50 125.73 5.89 -70.70 163.26 14.87 |
| 1358 |
5 124L 124L N CA 998 999 140.81 132.50 141.60 |
| 1359 |
6 8124 127L 128E C N 1027 1029 -87.12 -63.60 81.35 12.18 -69.30 100.90 7.06 |
| 1360 |
6 128E 128E N CA 1029 1030 -118.18 -40.30 142.50 |
| 1361 |
7 8228 231H 232H C N 1852 1854 -113.64 -63.20 79.29 8.64 -63.20 79.29 8.64 |
| 1362 |
7 232H 232H N CA 1854 1855 18.87 -42.30 -42.30 |
| 1363 |
|
| 1364 |
|
| 1365 |
report______> Distribution of short non-bonded contacts: |
| 1366 |
|
| 1367 |
|
| 1368 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 1369 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 1370 |
FREQUENCY: 0 0 0 0 0 8 15 81 183 233 198 284 381 403 371 |
| 1371 |
|
| 1372 |
|
| 1373 |
<< end of ENERGY. |
| 1374 |
|
| 1375 |
>> Summary of successfully produced models: |
| 1376 |
Filename molpdf |
| 1377 |
---------------------------------------- |
| 1378 |
9606_L.B99990001.pdb 6708.41064 |
| 1379 |
|
| 1380 |
9606_M |
| 1381 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 1382 |
be used instead of the automodel defaults. If this is not what you |
| 1383 |
want, clear them before creating the automodel object with |
| 1384 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 1385 |
|
| 1386 |
|
| 1387 |
check_ali___> Checking pairwise structural superpositions. |
| 1388 |
|
| 1389 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 1390 |
|
| 1391 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 1392 |
---------------------------------------------------- |
| 1393 |
END OF TABLE |
| 1394 |
|
| 1395 |
check_ali___> Checking the sequence-structure alignment. |
| 1396 |
|
| 1397 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 1398 |
|
| 1399 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 1400 |
---------------------------------------------- |
| 1401 |
END OF TABLE |
| 1402 |
|
| 1403 |
getf_______W> RTF restraint not found in the atoms list: |
| 1404 |
residue type, indices: 16 261 |
| 1405 |
atom names : C +N |
| 1406 |
atom indices : 2126 0 |
| 1407 |
|
| 1408 |
getf_______W> RTF restraint not found in the atoms list: |
| 1409 |
residue type, indices: 16 261 |
| 1410 |
atom names : C CA +N O |
| 1411 |
atom indices : 2126 2123 0 2127 |
| 1412 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 1413 |
least one known structure available. MDT, not library, potential is used. |
| 1414 |
0 atoms in HETATM/BLK residues constrained |
| 1415 |
to protein atoms within 2.30 angstroms |
| 1416 |
and protein CA atoms within 10.00 angstroms |
| 1417 |
0 atoms in residues without defined topology |
| 1418 |
constrained to be rigid bodies |
| 1419 |
condens_443_> Restraints marked for deletion were removed. |
| 1420 |
Total number of restraints before, now: 26177 24324 |
| 1421 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1422 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1423 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1424 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1425 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1426 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1427 |
|
| 1428 |
|
| 1429 |
>> ENERGY; Differences between the model's features and restraints: |
| 1430 |
Number of all residues in MODEL : 261 |
| 1431 |
Number of all, selected real atoms : 2128 2128 |
| 1432 |
Number of all, selected pseudo atoms : 0 0 |
| 1433 |
Number of all static, selected restraints : 24324 24324 |
| 1434 |
COVALENT_CYS : F |
| 1435 |
NONBONDED_SEL_ATOMS : 1 |
| 1436 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4830 |
| 1437 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 1438 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 1439 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 1440 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 1441 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 1442 |
NLOGN_USE : 15 |
| 1443 |
CONTACT_SHELL : 4.000 |
| 1444 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 1445 |
SPHERE_STDV : 0.050 |
| 1446 |
RADII_FACTOR : 0.820 |
| 1447 |
Current energy : 6481.8320 |
| 1448 |
|
| 1449 |
|
| 1450 |
|
| 1451 |
|
| 1452 |
|
| 1453 |
Summary of the restraint violations: |
| 1454 |
|
| 1455 |
NUM ... number of restraints. |
| 1456 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 1457 |
RVIOL ... relative difference from the best value. |
| 1458 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 1459 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 1460 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 1461 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 1462 |
|
| 1463 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 1464 |
------------------------------------------------------------------------------------------------------ |
| 1465 |
1 Bond length potential : 2215 0 0 0.004 0.004 10.731 1.000 |
| 1466 |
2 Bond angle potential : 3030 0 3 1.777 1.777 188.35 1.000 |
| 1467 |
3 Stereochemical cosine torsion poten: 1705 0 16 38.765 38.765 371.22 1.000 |
| 1468 |
4 Stereochemical improper torsion pot: 1044 0 0 1.009 1.009 21.571 1.000 |
| 1469 |
5 Soft-sphere overlap restraints : 4830 0 0 0.001 0.001 0.79378 1.000 |
| 1470 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1471 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1472 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1473 |
9 Distance restraints 1 (CA-CA) : 4433 0 0 0.088 0.088 582.13 1.000 |
| 1474 |
10 Distance restraints 2 (N-O) : 4608 0 0 0.118 0.118 684.87 1.000 |
| 1475 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1476 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1477 |
13 Mainchain Omega dihedral restraints: 260 0 1 3.280 3.280 32.136 1.000 |
| 1478 |
14 Sidechain Chi_1 dihedral restraints: 227 0 1 51.328 51.328 10.403 1.000 |
| 1479 |
15 Sidechain Chi_2 dihedral restraints: 169 0 1 60.299 60.299 30.779 1.000 |
| 1480 |
16 Sidechain Chi_3 dihedral restraints: 49 0 0 66.051 66.051 29.338 1.000 |
| 1481 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 86.862 86.862 5.4540 1.000 |
| 1482 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1483 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1484 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1485 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1486 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1487 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.318 0.318 2721.0 1.000 |
| 1488 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1489 |
25 Phi/Psi pair of dihedral restraints: 259 3 8 14.925 19.469 -174.50 1.000 |
| 1490 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 8 0.647 0.647 1967.6 1.000 |
| 1491 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1492 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1493 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1494 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1495 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1496 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1497 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1498 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1499 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1500 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1501 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1502 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1503 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1504 |
|
| 1505 |
|
| 1506 |
|
| 1507 |
# Heavy relative violation of each residue is written to: 9606_M.V99990001 |
| 1508 |
# The profile is NOT normalized by the number of restraints. |
| 1509 |
# The profiles are smoothed over a window of residues: 1 |
| 1510 |
# The sum of all numbers in the file: 17671.6875 |
| 1511 |
|
| 1512 |
|
| 1513 |
|
| 1514 |
List of the violated restraints: |
| 1515 |
A restraint is violated when the relative difference |
| 1516 |
from the best value (RVIOL) is larger than CUTOFF. |
| 1517 |
|
| 1518 |
ICSR ... index of a restraint in the current set. |
| 1519 |
RESNO ... residue numbers of the first two atoms. |
| 1520 |
ATM ... IUPAC atom names of the first two atoms. |
| 1521 |
FEAT ... the value of the feature in the model. |
| 1522 |
restr ... the mean of the basis restraint with the smallest |
| 1523 |
difference from the model (local minimum). |
| 1524 |
viol ... difference from the local minimum. |
| 1525 |
rviol ... relative difference from the local minimum. |
| 1526 |
RESTR ... the best value (global minimum). |
| 1527 |
VIOL ... difference from the best value. |
| 1528 |
RVIOL ... relative difference from the best value. |
| 1529 |
|
| 1530 |
|
| 1531 |
------------------------------------------------------------------------------------------------- |
| 1532 |
|
| 1533 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 1534 |
List of the RVIOL violations larger than : 6.5000 |
| 1535 |
|
| 1536 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 1537 |
1 7995 1M 2T C N 7 9 -118.91 -124.80 11.30 0.35 -63.20 -175.43 20.51 |
| 1538 |
1 2T 2T N CA 9 10 133.86 143.50 -42.10 |
| 1539 |
2 8121 127L 128E C N 1027 1029 -84.52 -63.60 86.20 12.68 -69.30 94.80 6.69 |
| 1540 |
2 128E 128E N CA 1029 1030 -123.93 -40.30 142.50 |
| 1541 |
3 8225 231H 232H C N 1852 1854 -113.35 -63.20 79.68 8.67 -63.20 79.68 8.67 |
| 1542 |
3 232H 232H N CA 1854 1855 19.62 -42.30 -42.30 |
| 1543 |
|
| 1544 |
|
| 1545 |
report______> Distribution of short non-bonded contacts: |
| 1546 |
|
| 1547 |
|
| 1548 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 1549 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 1550 |
FREQUENCY: 0 0 0 0 0 12 19 68 185 260 187 275 353 408 393 |
| 1551 |
|
| 1552 |
|
| 1553 |
<< end of ENERGY. |
| 1554 |
|
| 1555 |
>> Summary of successfully produced models: |
| 1556 |
Filename molpdf |
| 1557 |
---------------------------------------- |
| 1558 |
9606_M.B99990001.pdb 6481.83203 |
| 1559 |
|
| 1560 |
9606_E |
| 1561 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 1562 |
be used instead of the automodel defaults. If this is not what you |
| 1563 |
want, clear them before creating the automodel object with |
| 1564 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 1565 |
|
| 1566 |
|
| 1567 |
check_ali___> Checking pairwise structural superpositions. |
| 1568 |
|
| 1569 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 1570 |
|
| 1571 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 1572 |
---------------------------------------------------- |
| 1573 |
END OF TABLE |
| 1574 |
|
| 1575 |
check_ali___> Checking the sequence-structure alignment. |
| 1576 |
|
| 1577 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 1578 |
|
| 1579 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 1580 |
---------------------------------------------- |
| 1581 |
END OF TABLE |
| 1582 |
|
| 1583 |
getf_______W> RTF restraint not found in the atoms list: |
| 1584 |
residue type, indices: 16 261 |
| 1585 |
atom names : C +N |
| 1586 |
atom indices : 2127 0 |
| 1587 |
|
| 1588 |
getf_______W> RTF restraint not found in the atoms list: |
| 1589 |
residue type, indices: 16 261 |
| 1590 |
atom names : C CA +N O |
| 1591 |
atom indices : 2127 2124 0 2128 |
| 1592 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 1593 |
least one known structure available. MDT, not library, potential is used. |
| 1594 |
0 atoms in HETATM/BLK residues constrained |
| 1595 |
to protein atoms within 2.30 angstroms |
| 1596 |
and protein CA atoms within 10.00 angstroms |
| 1597 |
0 atoms in residues without defined topology |
| 1598 |
constrained to be rigid bodies |
| 1599 |
condens_443_> Restraints marked for deletion were removed. |
| 1600 |
Total number of restraints before, now: 26181 24329 |
| 1601 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1602 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1603 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1604 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1605 |
|
| 1606 |
|
| 1607 |
>> ENERGY; Differences between the model's features and restraints: |
| 1608 |
Number of all residues in MODEL : 261 |
| 1609 |
Number of all, selected real atoms : 2129 2129 |
| 1610 |
Number of all, selected pseudo atoms : 0 0 |
| 1611 |
Number of all static, selected restraints : 24329 24329 |
| 1612 |
COVALENT_CYS : F |
| 1613 |
NONBONDED_SEL_ATOMS : 1 |
| 1614 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4776 |
| 1615 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 1616 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 1617 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 1618 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 1619 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 1620 |
NLOGN_USE : 15 |
| 1621 |
CONTACT_SHELL : 4.000 |
| 1622 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 1623 |
SPHERE_STDV : 0.050 |
| 1624 |
RADII_FACTOR : 0.820 |
| 1625 |
Current energy : 6525.7900 |
| 1626 |
|
| 1627 |
|
| 1628 |
|
| 1629 |
|
| 1630 |
|
| 1631 |
Summary of the restraint violations: |
| 1632 |
|
| 1633 |
NUM ... number of restraints. |
| 1634 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 1635 |
RVIOL ... relative difference from the best value. |
| 1636 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 1637 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 1638 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 1639 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 1640 |
|
| 1641 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 1642 |
------------------------------------------------------------------------------------------------------ |
| 1643 |
1 Bond length potential : 2216 0 0 0.004 0.004 11.308 1.000 |
| 1644 |
2 Bond angle potential : 3032 0 3 1.798 1.798 194.33 1.000 |
| 1645 |
3 Stereochemical cosine torsion poten: 1706 0 18 38.780 38.780 372.87 1.000 |
| 1646 |
4 Stereochemical improper torsion pot: 1045 0 0 1.055 1.055 23.452 1.000 |
| 1647 |
5 Soft-sphere overlap restraints : 4776 0 0 0.001 0.001 0.93099 1.000 |
| 1648 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1649 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1650 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1651 |
9 Distance restraints 1 (CA-CA) : 4433 0 0 0.105 0.105 597.93 1.000 |
| 1652 |
10 Distance restraints 2 (N-O) : 4608 0 0 0.126 0.126 694.13 1.000 |
| 1653 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1654 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1655 |
13 Mainchain Omega dihedral restraints: 260 0 1 3.414 3.414 34.899 1.000 |
| 1656 |
14 Sidechain Chi_1 dihedral restraints: 227 0 0 48.551 48.551 12.009 1.000 |
| 1657 |
15 Sidechain Chi_2 dihedral restraints: 169 0 1 55.942 55.942 31.060 1.000 |
| 1658 |
16 Sidechain Chi_3 dihedral restraints: 49 0 0 58.473 58.473 27.663 1.000 |
| 1659 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 104.502 104.502 4.9916 1.000 |
| 1660 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1661 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1662 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1663 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1664 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1665 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.307 0.307 2713.5 1.000 |
| 1666 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1667 |
25 Phi/Psi pair of dihedral restraints: 259 5 10 17.664 24.563 -164.98 1.000 |
| 1668 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 4 0.652 0.652 1971.7 1.000 |
| 1669 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1670 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1671 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1672 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1673 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1674 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1675 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1676 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1677 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1678 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1679 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1680 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1681 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1682 |
|
| 1683 |
|
| 1684 |
|
| 1685 |
# Heavy relative violation of each residue is written to: 9606_E.V99990001 |
| 1686 |
# The profile is NOT normalized by the number of restraints. |
| 1687 |
# The profiles are smoothed over a window of residues: 1 |
| 1688 |
# The sum of all numbers in the file: 17560.6973 |
| 1689 |
|
| 1690 |
|
| 1691 |
|
| 1692 |
List of the violated restraints: |
| 1693 |
A restraint is violated when the relative difference |
| 1694 |
from the best value (RVIOL) is larger than CUTOFF. |
| 1695 |
|
| 1696 |
ICSR ... index of a restraint in the current set. |
| 1697 |
RESNO ... residue numbers of the first two atoms. |
| 1698 |
ATM ... IUPAC atom names of the first two atoms. |
| 1699 |
FEAT ... the value of the feature in the model. |
| 1700 |
restr ... the mean of the basis restraint with the smallest |
| 1701 |
difference from the model (local minimum). |
| 1702 |
viol ... difference from the local minimum. |
| 1703 |
rviol ... relative difference from the local minimum. |
| 1704 |
RESTR ... the best value (global minimum). |
| 1705 |
VIOL ... difference from the best value. |
| 1706 |
RVIOL ... relative difference from the best value. |
| 1707 |
|
| 1708 |
|
| 1709 |
------------------------------------------------------------------------------------------------- |
| 1710 |
|
| 1711 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 1712 |
List of the RVIOL violations larger than : 6.5000 |
| 1713 |
|
| 1714 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 1715 |
1 8000 1M 2T C N 7 9 -75.07 -78.10 15.73 0.58 -63.20 176.86 21.92 |
| 1716 |
1 2T 2T N CA 9 10 134.36 149.80 -42.10 |
| 1717 |
2 8009 10M 11V C N 84 86 -64.17 -62.40 1.80 0.30 -73.50 178.32 15.36 |
| 1718 |
2 11V 11V N CA 86 87 -42.72 -42.40 139.20 |
| 1719 |
3 8010 11V 12K C N 91 93 90.81 -118.00 151.52 5.89 -70.20 161.40 11.51 |
| 1720 |
3 12K 12K N CA 93 94 129.07 139.10 140.40 |
| 1721 |
4 8126 127L 128E C N 1028 1030 -85.27 -63.60 84.15 12.45 -69.30 97.21 6.85 |
| 1722 |
4 128E 128E N CA 1030 1031 -121.61 -40.30 142.50 |
| 1723 |
5 8230 231H 232H C N 1853 1855 -113.24 -63.20 78.26 8.54 -63.20 78.26 8.54 |
| 1724 |
5 232H 232H N CA 1855 1856 17.86 -42.30 -42.30 |
| 1725 |
|
| 1726 |
|
| 1727 |
report______> Distribution of short non-bonded contacts: |
| 1728 |
|
| 1729 |
|
| 1730 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 1731 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 1732 |
FREQUENCY: 0 0 0 0 0 11 16 63 193 239 209 270 378 398 347 |
| 1733 |
|
| 1734 |
|
| 1735 |
<< end of ENERGY. |
| 1736 |
|
| 1737 |
>> Summary of successfully produced models: |
| 1738 |
Filename molpdf |
| 1739 |
---------------------------------------- |
| 1740 |
9606_E.B99990001.pdb 6525.79004 |
| 1741 |
|
| 1742 |
9606_T |
| 1743 |
automodel__W> Topology and/or parameter libraries already in memory. These will |
| 1744 |
be used instead of the automodel defaults. If this is not what you |
| 1745 |
want, clear them before creating the automodel object with |
| 1746 |
env.libs.topology.clear() and env.libs.parameters.clear() |
| 1747 |
|
| 1748 |
|
| 1749 |
check_ali___> Checking pairwise structural superpositions. |
| 1750 |
|
| 1751 |
Equivalent CA pairs with distance difference larger than 6.0 angstroms: |
| 1752 |
|
| 1753 |
ALN_POS TMPL1 TMPL2 RID1 RID2 NAM1 NAM2 DIST |
| 1754 |
---------------------------------------------------- |
| 1755 |
END OF TABLE |
| 1756 |
|
| 1757 |
check_ali___> Checking the sequence-structure alignment. |
| 1758 |
|
| 1759 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 1760 |
|
| 1761 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 1762 |
---------------------------------------------- |
| 1763 |
END OF TABLE |
| 1764 |
|
| 1765 |
getf_______W> RTF restraint not found in the atoms list: |
| 1766 |
residue type, indices: 16 261 |
| 1767 |
atom names : C +N |
| 1768 |
atom indices : 2125 0 |
| 1769 |
|
| 1770 |
getf_______W> RTF restraint not found in the atoms list: |
| 1771 |
residue type, indices: 16 261 |
| 1772 |
atom names : C CA +N O |
| 1773 |
atom indices : 2125 2122 0 2126 |
| 1774 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 1775 |
least one known structure available. MDT, not library, potential is used. |
| 1776 |
0 atoms in HETATM/BLK residues constrained |
| 1777 |
to protein atoms within 2.30 angstroms |
| 1778 |
and protein CA atoms within 10.00 angstroms |
| 1779 |
0 atoms in residues without defined topology |
| 1780 |
constrained to be rigid bodies |
| 1781 |
condens_443_> Restraints marked for deletion were removed. |
| 1782 |
Total number of restraints before, now: 26174 24324 |
| 1783 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1784 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1785 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1786 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1787 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 1788 |
|
| 1789 |
|
| 1790 |
>> ENERGY; Differences between the model's features and restraints: |
| 1791 |
Number of all residues in MODEL : 261 |
| 1792 |
Number of all, selected real atoms : 2127 2127 |
| 1793 |
Number of all, selected pseudo atoms : 0 0 |
| 1794 |
Number of all static, selected restraints : 24324 24324 |
| 1795 |
COVALENT_CYS : F |
| 1796 |
NONBONDED_SEL_ATOMS : 1 |
| 1797 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 4799 |
| 1798 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 1799 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 1800 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 1801 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 1802 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 1803 |
NLOGN_USE : 15 |
| 1804 |
CONTACT_SHELL : 4.000 |
| 1805 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 1806 |
SPHERE_STDV : 0.050 |
| 1807 |
RADII_FACTOR : 0.820 |
| 1808 |
Current energy : 6491.0776 |
| 1809 |
|
| 1810 |
|
| 1811 |
|
| 1812 |
|
| 1813 |
|
| 1814 |
Summary of the restraint violations: |
| 1815 |
|
| 1816 |
NUM ... number of restraints. |
| 1817 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 1818 |
RVIOL ... relative difference from the best value. |
| 1819 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 1820 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 1821 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 1822 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 1823 |
|
| 1824 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 1825 |
------------------------------------------------------------------------------------------------------ |
| 1826 |
1 Bond length potential : 2214 0 0 0.004 0.004 10.739 1.000 |
| 1827 |
2 Bond angle potential : 3030 0 3 1.772 1.772 188.93 1.000 |
| 1828 |
3 Stereochemical cosine torsion poten: 1707 0 16 38.673 38.673 373.66 1.000 |
| 1829 |
4 Stereochemical improper torsion pot: 1045 0 0 1.005 1.005 21.394 1.000 |
| 1830 |
5 Soft-sphere overlap restraints : 4799 0 0 0.001 0.001 0.85217 1.000 |
| 1831 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1832 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1833 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1834 |
9 Distance restraints 1 (CA-CA) : 4433 0 0 0.093 0.093 587.81 1.000 |
| 1835 |
10 Distance restraints 2 (N-O) : 4608 0 0 0.123 0.123 692.58 1.000 |
| 1836 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1837 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1838 |
13 Mainchain Omega dihedral restraints: 260 0 2 3.344 3.344 33.443 1.000 |
| 1839 |
14 Sidechain Chi_1 dihedral restraints: 227 0 1 45.689 45.689 2.8490 1.000 |
| 1840 |
15 Sidechain Chi_2 dihedral restraints: 168 0 1 61.520 61.520 35.658 1.000 |
| 1841 |
16 Sidechain Chi_3 dihedral restraints: 48 0 0 67.905 67.905 29.969 1.000 |
| 1842 |
17 Sidechain Chi_4 dihedral restraints: 8 0 0 99.536 99.536 6.2528 1.000 |
| 1843 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1844 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1845 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1846 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1847 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1848 |
23 Distance restraints 3 (SDCH-MNCH) : 3891 0 0 0.295 0.295 2711.0 1.000 |
| 1849 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1850 |
25 Phi/Psi pair of dihedral restraints: 259 5 10 17.714 23.571 -167.37 1.000 |
| 1851 |
26 Distance restraints 4 (SDCH-SDCH) : 2426 0 8 0.636 0.636 1963.3 1.000 |
| 1852 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1853 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1854 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1855 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1856 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1857 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1858 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1859 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1860 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 1861 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1862 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1863 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1864 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 1865 |
|
| 1866 |
|
| 1867 |
|
| 1868 |
# Heavy relative violation of each residue is written to: 9606_T.V99990001 |
| 1869 |
# The profile is NOT normalized by the number of restraints. |
| 1870 |
# The profiles are smoothed over a window of residues: 1 |
| 1871 |
# The sum of all numbers in the file: 17342.1797 |
| 1872 |
|
| 1873 |
|
| 1874 |
|
| 1875 |
List of the violated restraints: |
| 1876 |
A restraint is violated when the relative difference |
| 1877 |
from the best value (RVIOL) is larger than CUTOFF. |
| 1878 |
|
| 1879 |
ICSR ... index of a restraint in the current set. |
| 1880 |
RESNO ... residue numbers of the first two atoms. |
| 1881 |
ATM ... IUPAC atom names of the first two atoms. |
| 1882 |
FEAT ... the value of the feature in the model. |
| 1883 |
restr ... the mean of the basis restraint with the smallest |
| 1884 |
difference from the model (local minimum). |
| 1885 |
viol ... difference from the local minimum. |
| 1886 |
rviol ... relative difference from the local minimum. |
| 1887 |
RESTR ... the best value (global minimum). |
| 1888 |
VIOL ... difference from the best value. |
| 1889 |
RVIOL ... relative difference from the best value. |
| 1890 |
|
| 1891 |
|
| 1892 |
------------------------------------------------------------------------------------------------- |
| 1893 |
|
| 1894 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 1895 |
List of the RVIOL violations larger than : 6.5000 |
| 1896 |
|
| 1897 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 1898 |
1 7997 1M 2T C N 7 9 -87.71 -78.10 36.56 1.29 -63.20 135.07 18.96 |
| 1899 |
1 2T 2T N CA 9 10 -174.93 149.80 -42.10 |
| 1900 |
2 8006 10M 11V C N 84 86 -63.39 -62.40 1.21 0.15 -73.50 179.37 15.46 |
| 1901 |
2 11V 11V N CA 86 87 -41.72 -42.40 139.20 |
| 1902 |
3 8007 11V 12K C N 91 93 93.97 -118.00 148.04 5.62 -70.20 164.20 11.91 |
| 1903 |
3 12K 12K N CA 93 94 137.03 139.10 140.40 |
| 1904 |
4 8123 127L 128E C N 1026 1028 -80.18 -63.60 88.05 12.67 -69.30 91.37 6.59 |
| 1905 |
4 128E 128E N CA 1028 1029 -126.78 -40.30 142.50 |
| 1906 |
5 8227 231H 232H C N 1851 1853 -114.00 -63.20 79.02 8.64 -63.20 79.02 8.64 |
| 1907 |
5 232H 232H N CA 1853 1854 18.23 -42.30 -42.30 |
| 1908 |
|
| 1909 |
|
| 1910 |
report______> Distribution of short non-bonded contacts: |
| 1911 |
|
| 1912 |
|
| 1913 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 1914 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 1915 |
FREQUENCY: 0 0 0 0 0 7 18 66 184 242 213 284 362 395 365 |
| 1916 |
|
| 1917 |
|
| 1918 |
<< end of ENERGY. |
| 1919 |
|
| 1920 |
>> Summary of successfully produced models: |
| 1921 |
Filename molpdf |
| 1922 |
---------------------------------------- |
| 1923 |
9606_T.B99990001.pdb 6491.07764 |
| 1924 |
|
| 1925 |
|
| 1926 |
|
| 1927 |
|
| 1928 |
```python |
| 1929 |
text = 'load 1v55.pdb\nsel 2save, byres(n. ca) and not c. C+P\n' |
| 1930 |
for s in aln[:-2]: |
| 1931 |
text+='load out/%s.B99990001.pdb,aa\n' % s.code |
| 1932 |
text+='load out/%s.B99990001.pdb,bb\n' % s.code |
| 1933 |
text+='super aa, C//\n' |
| 1934 |
text+='super bb, P//\n' |
| 1935 |
text+='''alter aa, chain='5'\n''' |
| 1936 |
text+='''alter bb, chain='6'\n''' |
| 1937 |
text+='save mod/%s.pdb, 2save or aa or bb\n' %s.code |
| 1938 |
text+='delete aa or bb\n' |
| 1939 |
fl=open('make_mods.pml','w')
|
| 1940 |
print fl.write(text) |
| 1941 |
fl.close() |
| 1942 |
``` |
| 1943 |
|
| 1944 |
None |
| 1945 |
|
| 1946 |
|
| 1947 |
|
| 1948 |
```python |
| 1949 |
class mymodel(modeller.automodel.automodel): |
| 1950 |
def special_restraints(self, aln): |
| 1951 |
rsr = self.restraints |
| 1952 |
for ids in (('OD1:98:A', 'O6A:131:A'),
|
| 1953 |
('N:65:A', 'O7B:132:A'),
|
| 1954 |
('OD2:73:A', 'O1C:133:A')):
|
| 1955 |
atoms = [self.atoms[i] for i in ids] |
| 1956 |
rsr.add(forms.upper_bound(group=physical.upper_distance, |
| 1957 |
feature=features.distance(*atoms), mean=3.5, stdev=0.1)) |
| 1958 |
``` |
| 1959 |
|
| 1960 |
|
| 1961 |
```python |
| 1962 |
mod = modeller.model(env, file='1v55.pdb') |
| 1963 |
``` |
| 1964 |
|
| 1965 |
|
| 1966 |
```python |
| 1967 |
chains=['A','B','C','D','E','F','G','H','I','J','K','L','M'] |
| 1968 |
accs='''P00395 |
| 1969 |
P00403 |
| 1970 |
P00414 |
| 1971 |
P13073 |
| 1972 |
Q96KJ9 |
| 1973 |
P20674 |
| 1974 |
P10606 |
| 1975 |
P09669 |
| 1976 |
P24311 |
| 1977 |
P15954 |
| 1978 |
O14548 |
| 1979 |
O60397 |
| 1980 |
P10176 |
| 1981 |
Q7Z4L0 |
| 1982 |
P12074 |
| 1983 |
Q02221 |
| 1984 |
P14854 |
| 1985 |
Q6YFQ2 |
| 1986 |
P24310 |
| 1987 |
P14406'''.split('\n')
|
| 1988 |
``` |
| 1989 |
|
| 1990 |
|
| 1991 |
```python |
| 1992 |
mods=[] |
| 1993 |
result={}
|
| 1994 |
text='='*60+'\n' |
| 1995 |
for c in chains: |
| 1996 |
pdbname='' |
| 1997 |
m = modeller.model(env, file='1v55.pdb', model_segment=('FIRST:'+c, 'LAST:'+c))
|
| 1998 |
names=m.name.split('EC 1.9.3.1;')
|
| 1999 |
for n in names: |
| 2000 |
c1 = 'CHAIN '+c |
| 2001 |
if c1 in n: |
| 2002 |
pdbname= n+'\n' |
| 2003 |
ident={}
|
| 2004 |
|
| 2005 |
for ac in accs: |
| 2006 |
a=modeller.alignment(env) |
| 2007 |
a.append(file='seq/'+ac+'.fasta', align_codes='all',alignment_format='FASTA') |
| 2008 |
a.append_model(m, atom_files='1v55.pdb', align_codes='1v55_'+c) |
| 2009 |
a.salign() |
| 2010 |
ident[ac]=a[1].get_sequence_identity(a[0]) |
| 2011 |
|
| 2012 |
|
| 2013 |
top=sorted(ident, key=ident.get , reverse=True)[0] |
| 2014 |
result[c]=top |
| 2015 |
|
| 2016 |
|
| 2017 |
|
| 2018 |
``` |
| 2019 |
|
| 2020 |
|
| 2021 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2022 |
|
| 2023 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2024 |
|
| 2025 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2026 |
|
| 2027 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2028 |
|
| 2029 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2030 |
|
| 2031 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2032 |
|
| 2033 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2034 |
|
| 2035 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2036 |
|
| 2037 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2038 |
|
| 2039 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2040 |
|
| 2041 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2042 |
|
| 2043 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2044 |
|
| 2045 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2046 |
|
| 2047 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2048 |
|
| 2049 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2050 |
|
| 2051 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2052 |
|
| 2053 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2054 |
|
| 2055 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2056 |
|
| 2057 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2058 |
|
| 2059 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2060 |
|
| 2061 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2062 |
|
| 2063 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2064 |
|
| 2065 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2066 |
|
| 2067 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2068 |
|
| 2069 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2070 |
|
| 2071 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2072 |
|
| 2073 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2074 |
|
| 2075 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2076 |
|
| 2077 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2078 |
|
| 2079 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2080 |
|
| 2081 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2082 |
|
| 2083 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2084 |
|
| 2085 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2086 |
|
| 2087 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2088 |
|
| 2089 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2090 |
|
| 2091 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2092 |
|
| 2093 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2094 |
|
| 2095 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2096 |
|
| 2097 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2098 |
|
| 2099 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2100 |
|
| 2101 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2102 |
|
| 2103 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2104 |
|
| 2105 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2106 |
|
| 2107 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2108 |
|
| 2109 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2110 |
|
| 2111 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2112 |
|
| 2113 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2114 |
|
| 2115 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2116 |
|
| 2117 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2118 |
|
| 2119 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2120 |
|
| 2121 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2122 |
|
| 2123 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2124 |
|
| 2125 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2126 |
|
| 2127 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2128 |
|
| 2129 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2130 |
|
| 2131 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2132 |
|
| 2133 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2134 |
|
| 2135 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2136 |
|
| 2137 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2138 |
|
| 2139 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2140 |
|
| 2141 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2142 |
|
| 2143 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2144 |
|
| 2145 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2146 |
|
| 2147 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2148 |
|
| 2149 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2150 |
|
| 2151 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2152 |
|
| 2153 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2154 |
|
| 2155 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2156 |
|
| 2157 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2158 |
|
| 2159 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2160 |
|
| 2161 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2162 |
|
| 2163 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2164 |
|
| 2165 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2166 |
|
| 2167 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2168 |
|
| 2169 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2170 |
|
| 2171 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2172 |
|
| 2173 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2174 |
|
| 2175 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2176 |
|
| 2177 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2178 |
|
| 2179 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2180 |
|
| 2181 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2182 |
|
| 2183 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2184 |
|
| 2185 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2186 |
|
| 2187 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2188 |
|
| 2189 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2190 |
|
| 2191 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2192 |
|
| 2193 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2194 |
|
| 2195 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2196 |
|
| 2197 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2198 |
|
| 2199 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2200 |
|
| 2201 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2202 |
|
| 2203 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2204 |
|
| 2205 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2206 |
|
| 2207 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2208 |
|
| 2209 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2210 |
|
| 2211 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2212 |
|
| 2213 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2214 |
|
| 2215 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2216 |
|
| 2217 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2218 |
|
| 2219 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2220 |
|
| 2221 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2222 |
|
| 2223 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2224 |
|
| 2225 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2226 |
|
| 2227 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2228 |
|
| 2229 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2230 |
|
| 2231 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2232 |
|
| 2233 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2234 |
|
| 2235 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2236 |
|
| 2237 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2238 |
|
| 2239 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2240 |
|
| 2241 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2242 |
|
| 2243 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2244 |
|
| 2245 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2246 |
|
| 2247 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2248 |
|
| 2249 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2250 |
|
| 2251 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2252 |
|
| 2253 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2254 |
|
| 2255 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2256 |
|
| 2257 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2258 |
|
| 2259 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2260 |
|
| 2261 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2262 |
|
| 2263 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2264 |
|
| 2265 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2266 |
|
| 2267 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2268 |
|
| 2269 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2270 |
|
| 2271 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2272 |
|
| 2273 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2274 |
|
| 2275 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2276 |
|
| 2277 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2278 |
|
| 2279 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2280 |
|
| 2281 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2282 |
|
| 2283 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2284 |
|
| 2285 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2286 |
|
| 2287 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2288 |
|
| 2289 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2290 |
|
| 2291 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2292 |
|
| 2293 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2294 |
|
| 2295 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2296 |
|
| 2297 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2298 |
|
| 2299 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2300 |
|
| 2301 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2302 |
|
| 2303 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2304 |
|
| 2305 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2306 |
|
| 2307 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2308 |
|
| 2309 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2310 |
|
| 2311 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2312 |
|
| 2313 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2314 |
|
| 2315 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2316 |
|
| 2317 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2318 |
|
| 2319 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2320 |
|
| 2321 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2322 |
|
| 2323 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2324 |
|
| 2325 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2326 |
|
| 2327 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2328 |
|
| 2329 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2330 |
|
| 2331 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2332 |
|
| 2333 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2334 |
|
| 2335 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2336 |
|
| 2337 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2338 |
|
| 2339 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2340 |
|
| 2341 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2342 |
|
| 2343 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2344 |
|
| 2345 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2346 |
|
| 2347 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2348 |
|
| 2349 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2350 |
|
| 2351 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2352 |
|
| 2353 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2354 |
|
| 2355 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2356 |
|
| 2357 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2358 |
|
| 2359 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2360 |
|
| 2361 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2362 |
|
| 2363 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2364 |
|
| 2365 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2366 |
|
| 2367 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2368 |
|
| 2369 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2370 |
|
| 2371 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2372 |
|
| 2373 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2374 |
|
| 2375 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2376 |
|
| 2377 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2378 |
|
| 2379 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2380 |
|
| 2381 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2382 |
|
| 2383 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2384 |
|
| 2385 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2386 |
|
| 2387 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2388 |
|
| 2389 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2390 |
|
| 2391 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2392 |
|
| 2393 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2394 |
|
| 2395 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2396 |
|
| 2397 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2398 |
|
| 2399 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2400 |
|
| 2401 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2402 |
|
| 2403 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2404 |
|
| 2405 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2406 |
|
| 2407 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2408 |
|
| 2409 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2410 |
|
| 2411 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2412 |
|
| 2413 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2414 |
|
| 2415 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2416 |
|
| 2417 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2418 |
|
| 2419 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2420 |
|
| 2421 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2422 |
|
| 2423 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2424 |
|
| 2425 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2426 |
|
| 2427 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2428 |
|
| 2429 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2430 |
|
| 2431 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2432 |
|
| 2433 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2434 |
|
| 2435 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2436 |
|
| 2437 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2438 |
|
| 2439 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2440 |
|
| 2441 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2442 |
|
| 2443 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2444 |
|
| 2445 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2446 |
|
| 2447 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2448 |
|
| 2449 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2450 |
|
| 2451 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2452 |
|
| 2453 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2454 |
|
| 2455 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2456 |
|
| 2457 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2458 |
|
| 2459 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2460 |
|
| 2461 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2462 |
|
| 2463 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2464 |
|
| 2465 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2466 |
|
| 2467 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2468 |
|
| 2469 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2470 |
|
| 2471 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2472 |
|
| 2473 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2474 |
|
| 2475 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2476 |
|
| 2477 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2478 |
|
| 2479 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2480 |
|
| 2481 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2482 |
|
| 2483 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2484 |
|
| 2485 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2486 |
|
| 2487 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2488 |
|
| 2489 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2490 |
|
| 2491 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2492 |
|
| 2493 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2494 |
|
| 2495 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2496 |
|
| 2497 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2498 |
|
| 2499 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2500 |
|
| 2501 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2502 |
|
| 2503 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2504 |
|
| 2505 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2506 |
|
| 2507 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2508 |
|
| 2509 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2510 |
|
| 2511 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2512 |
|
| 2513 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2514 |
|
| 2515 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2516 |
|
| 2517 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2518 |
|
| 2519 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2520 |
|
| 2521 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2522 |
|
| 2523 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2524 |
|
| 2525 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2526 |
|
| 2527 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2528 |
|
| 2529 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2530 |
|
| 2531 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2532 |
|
| 2533 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2534 |
|
| 2535 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2536 |
|
| 2537 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2538 |
|
| 2539 |
SALIGN_____> adding the next group to the alignment; iteration 1 |
| 2540 |
|
| 2541 |
|
| 2542 |
|
| 2543 |
```python |
| 2544 |
%%bash |
| 2545 |
cat seq/uni_ids |
| 2546 |
cat seq/_how_to |
| 2547 |
``` |
| 2548 |
|
| 2549 |
COX1_HUMAN |
| 2550 |
COX2_HUMAN |
| 2551 |
COX3_HUMAN |
| 2552 |
COX41_HUMAN |
| 2553 |
COX42_HUMAN |
| 2554 |
COX5A_HUMAN |
| 2555 |
COX5B_HUMAN |
| 2556 |
CX6A1_HUMAN |
| 2557 |
CX6A2_HUMAN |
| 2558 |
CX6B1_HUMAN |
| 2559 |
CX6B2_HUMAN |
| 2560 |
COX6C_HUMAN |
| 2561 |
CX7A1_HUMAN |
| 2562 |
CX7A2_HUMAN |
| 2563 |
COX7S_HUMAN |
| 2564 |
COX7B_HUMAN |
| 2565 |
COX7C_HUMAN |
| 2566 |
COX7R_HUMAN |
| 2567 |
COX8A_HUMAN |
| 2568 |
COX8C_HUMAN |
| 2569 |
|
| 2570 |
|
| 2571 |
cat uni_ids | parallel --gnu "wget http://www.uniprot.org/uniprot/?query={1}\&sort=score\&columns=id\&format=tab -O {1}.txt"
|
| 2572 |
cat C*txt | grep -v Ent > uni_acc |
| 2573 |
cat uni_acc | parallel --gnu "wget http://www.uniprot.org/uniprot/{1}.fasta"
|
| 2574 |
|
| 2575 |
|
| 2576 |
|
| 2577 |
|
| 2578 |
```python |
| 2579 |
from Bio import pairwise2 |
| 2580 |
from Bio import SeqIO |
| 2581 |
from Bio.SubsMat import MatrixInfo as matlist |
| 2582 |
matrix = matlist.blosum62 |
| 2583 |
gap_open = -10 |
| 2584 |
gap_extend = -5.50 |
| 2585 |
``` |
| 2586 |
|
| 2587 |
|
| 2588 |
```python |
| 2589 |
alighs={}
|
| 2590 |
struct='' |
| 2591 |
models='' |
| 2592 |
for c in chains: |
| 2593 |
m = modeller.model(env, file='1v55.pdb', model_segment=('FIRST:'+c, 'LAST:'+c))
|
| 2594 |
mseq=''.join(map(lambda x: x.code, m.residues)) |
| 2595 |
seq=SeqIO.read('seq/'+result[c]+'.fasta','fasta')
|
| 2596 |
alns = pairwise2.align.globalds(mseq, seq.seq.tostring() , matrix, gap_open, gap_extend) |
| 2597 |
a_mseq, a_seq, score, begin, end = alns[0] |
| 2598 |
#print '>%s-%s %s\n%s\n%s\n' % (c,result[c],score, a_mseq,a_seq) |
| 2599 |
#print a_mseq+'\n'+a_seq |
| 2600 |
struct+=a_mseq+'/\n' |
| 2601 |
models+=a_seq+'/\n' |
| 2602 |
#break |
| 2603 |
|
| 2604 |
|
| 2605 |
print '>P1;1v55_P \nstructureX:1v55.pdb: :A: :M:: 1.90: 0.20' |
| 2606 |
print struct+struct[:-2]+'*' |
| 2607 |
print '>P1;9913\nsequence:: : : : :::-1.00:-1.00' |
| 2608 |
print models+models[:-2]+'*' |
| 2609 |
``` |
| 2610 |
|
| 2611 |
>P1;1v55_P |
| 2612 |
structureX:1v55.pdb: :A: :M:: 1.90: 0.20 |
| 2613 |
-FINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKVFSWLATLHGGNIKWSPAMMWALGFIFLFTVGGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFVHWFPLFSGYTLNDTWAKIHFAIMFVGVNMTFFPQHFLGLSGMPRRYSDYPDAYTMWNTISSMGSFISLTAVMLMVFIIWEAFASKREVLTVDLTTTNLEWLNGCPPPYHTFEEPTYVNLK/ |
| 2614 |
-AYPMQLGFQDATSPIMEELLHFHDHTLMIVFLISSLVLYIISLMLTTKLTHTSTMDAQEVETIWTILPAIILILIALPSLRILYMMDEINNPSLTVKTMGHQWYWSYEYTDYEDLSFDSYMIPTSELKPGELRLLEVDNRVVLPMEMTIRMLVSSEDVLHSWAVPSLGLKTDAIPGRLNQTTLMSSRPGLYYGQCSEICGSNHSFMPIVLELVPLKYFEKWSASML/ |
| 2615 |
--HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGS/ |
| 2616 |
-------------------------SVVKSEDYALPSYVDRRDYPLPDVAHVKNLSASQKALKEKEKASWSSLSIDEKVELYRLKFKESFAEMNRSTNEWKTVVGAAMFFIGFTALLLIWEKHYVYGPIPHTFEEEWVAKQTKRMLDMKVAPIQGFSAKWDYDKNEWKK/ |
| 2617 |
------------------------------------------H---ETDEEFDARWVTYFNKPDIDAWELRKGMNTLVGYDLVPEPKIIDAALRACRRLNDFASAVRILEVVKDKAGPHKEIYPYVIQELRPTLNELGISTPEELGLDKV/ |
| 2618 |
-------------------------------ASGGGVPTDEEQATGLEREVMLAARKGQDPYNILAPKATSGTKEDPNLVPSITNKRIVGCICEEDNSTVIWFWLHKGEAQRCPSCGTHYKLVPHQLAH/ |
| 2619 |
------------ASAAKGDHGG-GARTWRFLTFGLALPSVALCTLNSWLHSGHRERPAFIPYHHLRIRTKPFSWGDGNHTFFHNPRVNPLPTGYEK-/ |
| 2620 |
-------KIKNYQTAPFDSRFPNQNQTRNCWQNYLDFHRCEKAMTAKGGDVSVCEWYRRVYKSLCPISWVSTWDDRRAEGTFPGKI/ |
| 2621 |
TA---LAKPQMRGLLARRLRFHIVGAFMVSLGFATFYKFAVAEKRKKAYADFYRNYDSMKDFEEMRKAGIFQSAK/ |
| 2622 |
---------------------FENRVAEKQKLFQEDNGLPVHLKGGATDNILYRVTMTLCLGGTLYSLYCLGWASFPHK/ |
| 2623 |
-----------------------------APDFHDKYGNAVLASGATFCVAVWVYMATQIGIEWNPSPVGRVTPKEWR--/ |
| 2624 |
-----------------HYEEGPGKNIPFSVENKWRLLAMMTLFFGSGFAAPFFIVRHQLLKK/ |
| 2625 |
-----------IT--AK----P-AKTPTSP---K----EQAIGLSVTFLSFLLPAGWVLYHLDNYKK-S/ |
| 2626 |
-FINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKVFSWLATLHGGNIKWSPAMMWALGFIFLFTVGGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFVHWFPLFSGYTLNDTWAKIHFAIMFVGVNMTFFPQHFLGLSGMPRRYSDYPDAYTMWNTISSMGSFISLTAVMLMVFIIWEAFASKREVLTVDLTTTNLEWLNGCPPPYHTFEEPTYVNLK/ |
| 2627 |
-AYPMQLGFQDATSPIMEELLHFHDHTLMIVFLISSLVLYIISLMLTTKLTHTSTMDAQEVETIWTILPAIILILIALPSLRILYMMDEINNPSLTVKTMGHQWYWSYEYTDYEDLSFDSYMIPTSELKPGELRLLEVDNRVVLPMEMTIRMLVSSEDVLHSWAVPSLGLKTDAIPGRLNQTTLMSSRPGLYYGQCSEICGSNHSFMPIVLELVPLKYFEKWSASML/ |
| 2628 |
--HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGS/ |
| 2629 |
-------------------------SVVKSEDYALPSYVDRRDYPLPDVAHVKNLSASQKALKEKEKASWSSLSIDEKVELYRLKFKESFAEMNRSTNEWKTVVGAAMFFIGFTALLLIWEKHYVYGPIPHTFEEEWVAKQTKRMLDMKVAPIQGFSAKWDYDKNEWKK/ |
| 2630 |
------------------------------------------H---ETDEEFDARWVTYFNKPDIDAWELRKGMNTLVGYDLVPEPKIIDAALRACRRLNDFASAVRILEVVKDKAGPHKEIYPYVIQELRPTLNELGISTPEELGLDKV/ |
| 2631 |
-------------------------------ASGGGVPTDEEQATGLEREVMLAARKGQDPYNILAPKATSGTKEDPNLVPSITNKRIVGCICEEDNSTVIWFWLHKGEAQRCPSCGTHYKLVPHQLAH/ |
| 2632 |
------------ASAAKGDHGG-GARTWRFLTFGLALPSVALCTLNSWLHSGHRERPAFIPYHHLRIRTKPFSWGDGNHTFFHNPRVNPLPTGYEK-/ |
| 2633 |
-------KIKNYQTAPFDSRFPNQNQTRNCWQNYLDFHRCEKAMTAKGGDVSVCEWYRRVYKSLCPISWVSTWDDRRAEGTFPGKI/ |
| 2634 |
TA---LAKPQMRGLLARRLRFHIVGAFMVSLGFATFYKFAVAEKRKKAYADFYRNYDSMKDFEEMRKAGIFQSAK/ |
| 2635 |
---------------------FENRVAEKQKLFQEDNGLPVHLKGGATDNILYRVTMTLCLGGTLYSLYCLGWASFPHK/ |
| 2636 |
-----------------------------APDFHDKYGNAVLASGATFCVAVWVYMATQIGIEWNPSPVGRVTPKEWR--/ |
| 2637 |
-----------------HYEEGPGKNIPFSVENKWRLLAMMTLFFGSGFAAPFFIVRHQLLKK/ |
| 2638 |
-----------IT--AK----P-AKTPTSP---K----EQAIGLSVTFLSFLLPAGWVLYHLDNYKK-S* |
| 2639 |
>P1;9913 |
| 2640 |
sequence:: : : : :::-1.00:-1.00 |
| 2641 |
MFADRWLFSTNHKDIGTLYLLFGAWAGVLGTALSLLIRAELGQPGNLLGNDHIYNVIVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSLLLLLASAMVEAGAGTGWTVYPPLAGNYSHPGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMTQYQTPLFVWSVLITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKVFSWLATLHGSNMKWSAAVLWALGFIFLFTVGGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFIHWFPLFSGYTLDQTYAKIHFTIMFIGVNLTFFPQHFLGLSGMPRRYSDYPDAYTTWNILSSVGSFISLTAVMLMIFMIWEAFASKRKVLMVEEPSMNLEWLYGCPPPYHTFEEPVYMK-S/ |
| 2642 |
MAHAAQVGLQDATSPIMEELITFHDHALMIIFLICFLVLYALFLTLTTKLTNTNISDAQEMETVWTILPAIILVLIALPSLRILYMTDEVNDPSLTIKSIGHQWYWTYEYTDYGGLIFNSYMLPPLFLEPGDLRLLDVDNRVVLPIEAPIRMMITSQDVLHSWAVPTLGLKTDAIPGRLNQTTFTATRPGVYYGQCSEICGANHSFMPIVLELIPLKIFEMGPVFTL/ |
| 2643 |
MTHQSHAYHMVKPSPWPLTGALSALLMTSGLAMWFHFHSMTLLMLGLLTNTLTMYQWWRDVTRESTYQGHHTPPVQKGLRYGMILFITSEVFFFAGFFWAFYHSSLAPTPQLGGHWPPTGITPLNPLEVPLLNTSVLLASGVSITWAHHSLMENNRNQMIQALLITILLGLYFTLLQASEYFESPFTISDGIYGSTFFVATGFHGLHVIIGSTFLTICFIRQLMFHFTSKHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGS/ |
| 2644 |
MLATRVFSLVGKRAISTSVCVRAHESVVKSEDFSLPAYMDRRDHPLPEVAHVKHLSASQKALKEKEKASWSSLSMDEKVELYRIKFKESFAEMNRGSNEWKTVVGGAMFFIGFTALVIMWQKHYVYGPLPQSFDKEWVAKQTKRMLDMKVNPIQGLASKWDYEKNEWKK/ |
| 2645 |
MLGAALRRCAVAATTRADPRGLLHSARTPGPAVAIQSVRCYSHGSQETDEEFDARWVTYFNKPDIDAWELRKGINTLVTYDMVPEPKIIDAALRACRRLNDFASTVRILEVVKDKAGPHKEIYPYVIQELRPTLNELGISTPEELGLDKV/ |
| 2646 |
MASRLLRGAGTLAAQALRARGPSGAAAMRSMASGGGVPTDEEQATGLEREIMLAAKKGLDPYNVLAPKGASGTREDPNLVPSISNKRIVGCICEEDNTSVVWFWLHKGEAQRCPRCGAHYKLVPQQLAH/ |
| 2647 |
MALPLRPLTRGLASAAKGGHGGAGARTWRLLTFVLALPSVALCTFNSYLHSGHRPRPEFRPYQHLRIRTKPYPWGDGNHTLFHNSHVNPLPTGYEHP/ |
| 2648 |
MAEDMETKIKNYKTAPFDSRFPNQNQTRNCWQNYLDFHRCQKAMTAKGGDISVCEWYQRVYQSLCPTSWVTDWDEQRAEGTFPGKI/ |
| 2649 |
MAPEVLPKPRMRGLLARRLRNHMAVAFVLSLGVAALYKFRVADQRKKAYADFYRNYDVMKDFEEMRKAGIFQSVK/ |
| 2650 |
MQALRVSQALIRSFSSTARNRFQNRVREKQKLFQEDNDIPLYLKGGIVDNILYRVTMTLCLGGTVYSLYSLGWASFPRN/ |
| 2651 |
MFPLVKSALNRLQVRSIQQTMARQSHQKRTPDFHDKYGNAVLASGATFCIVTWTYVATQVGIEWNLSPVGRVTPKEWRNQ/ |
| 2652 |
MLGQSIRRFTTSVVRRSHYEEGPGKNLPFSVENKWSLLAKMCLYFGSAFATPFLVVRHQLLKT/ |
| 2653 |
MSVLTPLLLRGLTGSARRLPVPRAKIHSLPPEGKLGIMELAVGLTSCFVTFLLPAGWILSHLETYRRPE/ |
| 2654 |
MFADRWLFSTNHKDIGTLYLLFGAWAGVLGTALSLLIRAELGQPGNLLGNDHIYNVIVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSLLLLLASAMVEAGAGTGWTVYPPLAGNYSHPGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMTQYQTPLFVWSVLITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKVFSWLATLHGSNMKWSAAVLWALGFIFLFTVGGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFIHWFPLFSGYTLDQTYAKIHFTIMFIGVNLTFFPQHFLGLSGMPRRYSDYPDAYTTWNILSSVGSFISLTAVMLMIFMIWEAFASKRKVLMVEEPSMNLEWLYGCPPPYHTFEEPVYMK-S/ |
| 2655 |
MAHAAQVGLQDATSPIMEELITFHDHALMIIFLICFLVLYALFLTLTTKLTNTNISDAQEMETVWTILPAIILVLIALPSLRILYMTDEVNDPSLTIKSIGHQWYWTYEYTDYGGLIFNSYMLPPLFLEPGDLRLLDVDNRVVLPIEAPIRMMITSQDVLHSWAVPTLGLKTDAIPGRLNQTTFTATRPGVYYGQCSEICGANHSFMPIVLELIPLKIFEMGPVFTL/ |
| 2656 |
MTHQSHAYHMVKPSPWPLTGALSALLMTSGLAMWFHFHSMTLLMLGLLTNTLTMYQWWRDVTRESTYQGHHTPPVQKGLRYGMILFITSEVFFFAGFFWAFYHSSLAPTPQLGGHWPPTGITPLNPLEVPLLNTSVLLASGVSITWAHHSLMENNRNQMIQALLITILLGLYFTLLQASEYFESPFTISDGIYGSTFFVATGFHGLHVIIGSTFLTICFIRQLMFHFTSKHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGS/ |
| 2657 |
MLATRVFSLVGKRAISTSVCVRAHESVVKSEDFSLPAYMDRRDHPLPEVAHVKHLSASQKALKEKEKASWSSLSMDEKVELYRIKFKESFAEMNRGSNEWKTVVGGAMFFIGFTALVIMWQKHYVYGPLPQSFDKEWVAKQTKRMLDMKVNPIQGLASKWDYEKNEWKK/ |
| 2658 |
MLGAALRRCAVAATTRADPRGLLHSARTPGPAVAIQSVRCYSHGSQETDEEFDARWVTYFNKPDIDAWELRKGINTLVTYDMVPEPKIIDAALRACRRLNDFASTVRILEVVKDKAGPHKEIYPYVIQELRPTLNELGISTPEELGLDKV/ |
| 2659 |
MASRLLRGAGTLAAQALRARGPSGAAAMRSMASGGGVPTDEEQATGLEREIMLAAKKGLDPYNVLAPKGASGTREDPNLVPSISNKRIVGCICEEDNTSVVWFWLHKGEAQRCPRCGAHYKLVPQQLAH/ |
| 2660 |
MALPLRPLTRGLASAAKGGHGGAGARTWRLLTFVLALPSVALCTFNSYLHSGHRPRPEFRPYQHLRIRTKPYPWGDGNHTLFHNSHVNPLPTGYEHP/ |
| 2661 |
MAEDMETKIKNYKTAPFDSRFPNQNQTRNCWQNYLDFHRCQKAMTAKGGDISVCEWYQRVYQSLCPTSWVTDWDEQRAEGTFPGKI/ |
| 2662 |
MAPEVLPKPRMRGLLARRLRNHMAVAFVLSLGVAALYKFRVADQRKKAYADFYRNYDVMKDFEEMRKAGIFQSVK/ |
| 2663 |
MQALRVSQALIRSFSSTARNRFQNRVREKQKLFQEDNDIPLYLKGGIVDNILYRVTMTLCLGGTVYSLYSLGWASFPRN/ |
| 2664 |
MFPLVKSALNRLQVRSIQQTMARQSHQKRTPDFHDKYGNAVLASGATFCIVTWTYVATQVGIEWNLSPVGRVTPKEWRNQ/ |
| 2665 |
MLGQSIRRFTTSVVRRSHYEEGPGKNLPFSVENKWSLLAKMCLYFGSAFATPFLVVRHQLLKT/ |
| 2666 |
MSVLTPLLLRGLTGSARRLPVPRAKIHSLPPEGKLGIMELAVGLTSCFVTFLLPAGWILSHLETYRRPE* |
| 2667 |
|
| 2668 |
|
| 2669 |
|
| 2670 |
```python |
| 2671 |
a = modeller.automodel.automodel(env, alnfile='big_one.ali', knowns= ('1v55'), sequence = '9606' )
|
| 2672 |
a.name='mod9606' |
| 2673 |
a.starting_model = 1 |
| 2674 |
a.ending_model = 1 |
| 2675 |
a.make() |
| 2676 |
|
| 2677 |
|
| 2678 |
``` |
| 2679 |
|
| 2680 |
|
| 2681 |
check_ali___> Checking the sequence-structure alignment. |
| 2682 |
|
| 2683 |
Implied target CA(i)-CA(i+1) distances longer than 8.0 angstroms: |
| 2684 |
|
| 2685 |
ALN_POS TMPL RID1 RID2 NAM1 NAM2 DIST |
| 2686 |
---------------------------------------------- |
| 2687 |
END OF TABLE |
| 2688 |
read_to_681_> topology.submodel read from topology file: 3 |
| 2689 |
|
| 2690 |
getf_______W> RTF restraint not found in the atoms list: |
| 2691 |
residue type, indices: 16 513 |
| 2692 |
atom names : C +N |
| 2693 |
atom indices : 4027 0 |
| 2694 |
|
| 2695 |
getf_______W> RTF restraint not found in the atoms list: |
| 2696 |
residue type, indices: 16 513 |
| 2697 |
atom names : C CA +N O |
| 2698 |
atom indices : 4027 4024 0 4028 |
| 2699 |
|
| 2700 |
getf_______W> RTF restraint not found in the atoms list: |
| 2701 |
residue type, indices: 10 740 |
| 2702 |
atom names : C +N |
| 2703 |
atom indices : 5825 0 |
| 2704 |
|
| 2705 |
getf_______W> RTF restraint not found in the atoms list: |
| 2706 |
residue type, indices: 10 740 |
| 2707 |
atom names : C CA +N O |
| 2708 |
atom indices : 5825 5820 0 5826 |
| 2709 |
|
| 2710 |
getf_______W> RTF restraint not found in the atoms list: |
| 2711 |
residue type, indices: 16 1001 |
| 2712 |
atom names : C +N |
| 2713 |
atom indices : 7952 0 |
| 2714 |
|
| 2715 |
getf_______W> RTF restraint not found in the atoms list: |
| 2716 |
residue type, indices: 16 1001 |
| 2717 |
atom names : C CA +N O |
| 2718 |
atom indices : 7952 7949 0 7953 |
| 2719 |
|
| 2720 |
getf_______W> RTF restraint not found in the atoms list: |
| 2721 |
residue type, indices: 9 1170 |
| 2722 |
atom names : C +N |
| 2723 |
atom indices : 9330 0 |
| 2724 |
|
| 2725 |
getf_______W> RTF restraint not found in the atoms list: |
| 2726 |
residue type, indices: 9 1170 |
| 2727 |
atom names : C CA +N O |
| 2728 |
atom indices : 9330 9324 0 9331 |
| 2729 |
|
| 2730 |
getf_______W> RTF restraint not found in the atoms list: |
| 2731 |
residue type, indices: 18 1320 |
| 2732 |
atom names : C +N |
| 2733 |
atom indices : 10509 0 |
| 2734 |
|
| 2735 |
getf_______W> RTF restraint not found in the atoms list: |
| 2736 |
residue type, indices: 18 1320 |
| 2737 |
atom names : C CA +N O |
| 2738 |
atom indices : 10509 10505 0 10510 |
| 2739 |
|
| 2740 |
getf_______W> RTF restraint not found in the atoms list: |
| 2741 |
residue type, indices: 7 1449 |
| 2742 |
atom names : C +N |
| 2743 |
atom indices : 11466 0 |
| 2744 |
|
| 2745 |
getf_______W> RTF restraint not found in the atoms list: |
| 2746 |
residue type, indices: 7 1449 |
| 2747 |
atom names : C CA +N O |
| 2748 |
atom indices : 11466 11459 0 11467 |
| 2749 |
|
| 2750 |
getf_______W> RTF restraint not found in the atoms list: |
| 2751 |
residue type, indices: 13 1546 |
| 2752 |
atom names : C +N |
| 2753 |
atom indices : 12234 0 |
| 2754 |
|
| 2755 |
getf_______W> RTF restraint not found in the atoms list: |
| 2756 |
residue type, indices: 13 1546 |
| 2757 |
atom names : C CA +N O |
| 2758 |
atom indices : 12234 12230 0 12235 |
| 2759 |
|
| 2760 |
getf_______W> RTF restraint not found in the atoms list: |
| 2761 |
residue type, indices: 8 1632 |
| 2762 |
atom names : C +N |
| 2763 |
atom indices : 12949 0 |
| 2764 |
|
| 2765 |
getf_______W> RTF restraint not found in the atoms list: |
| 2766 |
residue type, indices: 8 1632 |
| 2767 |
atom names : C CA +N O |
| 2768 |
atom indices : 12949 12944 0 12950 |
| 2769 |
|
| 2770 |
getf_______W> RTF restraint not found in the atoms list: |
| 2771 |
residue type, indices: 9 1707 |
| 2772 |
atom names : C +N |
| 2773 |
atom indices : 13566 0 |
| 2774 |
|
| 2775 |
getf_______W> RTF restraint not found in the atoms list: |
| 2776 |
residue type, indices: 9 1707 |
| 2777 |
atom names : C CA +N O |
| 2778 |
atom indices : 13566 13560 0 13567 |
| 2779 |
|
| 2780 |
getf_______W> RTF restraint not found in the atoms list: |
| 2781 |
residue type, indices: 12 1786 |
| 2782 |
atom names : C +N |
| 2783 |
atom indices : 14208 0 |
| 2784 |
|
| 2785 |
getf_______W> RTF restraint not found in the atoms list: |
| 2786 |
residue type, indices: 12 1786 |
| 2787 |
atom names : C CA +N O |
| 2788 |
atom indices : 14208 14203 0 14209 |
| 2789 |
|
| 2790 |
getf_______W> RTF restraint not found in the atoms list: |
| 2791 |
residue type, indices: 14 1866 |
| 2792 |
atom names : C +N |
| 2793 |
atom indices : 14854 0 |
| 2794 |
|
| 2795 |
getf_______W> RTF restraint not found in the atoms list: |
| 2796 |
residue type, indices: 14 1866 |
| 2797 |
atom names : C CA +N O |
| 2798 |
atom indices : 14854 14848 0 14855 |
| 2799 |
|
| 2800 |
getf_______W> RTF restraint not found in the atoms list: |
| 2801 |
residue type, indices: 17 1929 |
| 2802 |
atom names : C +N |
| 2803 |
atom indices : 15365 0 |
| 2804 |
|
| 2805 |
getf_______W> RTF restraint not found in the atoms list: |
| 2806 |
residue type, indices: 17 1929 |
| 2807 |
atom names : C CA +N O |
| 2808 |
atom indices : 15365 15361 0 15366 |
| 2809 |
|
| 2810 |
getf_______W> RTF restraint not found in the atoms list: |
| 2811 |
residue type, indices: 4 1998 |
| 2812 |
atom names : C +N |
| 2813 |
atom indices : 15898 0 |
| 2814 |
|
| 2815 |
getf_______W> RTF restraint not found in the atoms list: |
| 2816 |
residue type, indices: 4 1998 |
| 2817 |
atom names : C CA +N O |
| 2818 |
atom indices : 15898 15892 0 15899 |
| 2819 |
|
| 2820 |
getf_______W> RTF restraint not found in the atoms list: |
| 2821 |
residue type, indices: 16 2511 |
| 2822 |
atom names : C +N |
| 2823 |
atom indices : 19927 0 |
| 2824 |
|
| 2825 |
getf_______W> RTF restraint not found in the atoms list: |
| 2826 |
residue type, indices: 16 2511 |
| 2827 |
atom names : C CA +N O |
| 2828 |
atom indices : 19927 19924 0 19928 |
| 2829 |
|
| 2830 |
getf_______W> RTF restraint not found in the atoms list: |
| 2831 |
residue type, indices: 10 2738 |
| 2832 |
atom names : C +N |
| 2833 |
atom indices : 21725 0 |
| 2834 |
|
| 2835 |
getf_______W> RTF restraint not found in the atoms list: |
| 2836 |
residue type, indices: 10 2738 |
| 2837 |
atom names : C CA +N O |
| 2838 |
atom indices : 21725 21720 0 21726 |
| 2839 |
|
| 2840 |
getf_______W> RTF restraint not found in the atoms list: |
| 2841 |
residue type, indices: 16 2999 |
| 2842 |
atom names : C +N |
| 2843 |
atom indices : 23852 0 |
| 2844 |
|
| 2845 |
getf_______W> RTF restraint not found in the atoms list: |
| 2846 |
residue type, indices: 16 2999 |
| 2847 |
atom names : C CA +N O |
| 2848 |
atom indices : 23852 23849 0 23853 |
| 2849 |
|
| 2850 |
getf_______W> RTF restraint not found in the atoms list: |
| 2851 |
residue type, indices: 9 3168 |
| 2852 |
atom names : C +N |
| 2853 |
atom indices : 25230 0 |
| 2854 |
|
| 2855 |
getf_______W> RTF restraint not found in the atoms list: |
| 2856 |
residue type, indices: 9 3168 |
| 2857 |
atom names : C CA +N O |
| 2858 |
atom indices : 25230 25224 0 25231 |
| 2859 |
|
| 2860 |
getf_______W> RTF restraint not found in the atoms list: |
| 2861 |
residue type, indices: 18 3318 |
| 2862 |
atom names : C +N |
| 2863 |
atom indices : 26409 0 |
| 2864 |
|
| 2865 |
getf_______W> RTF restraint not found in the atoms list: |
| 2866 |
residue type, indices: 18 3318 |
| 2867 |
atom names : C CA +N O |
| 2868 |
atom indices : 26409 26405 0 26410 |
| 2869 |
|
| 2870 |
getf_______W> RTF restraint not found in the atoms list: |
| 2871 |
residue type, indices: 7 3447 |
| 2872 |
atom names : C +N |
| 2873 |
atom indices : 27366 0 |
| 2874 |
|
| 2875 |
getf_______W> RTF restraint not found in the atoms list: |
| 2876 |
residue type, indices: 7 3447 |
| 2877 |
atom names : C CA +N O |
| 2878 |
atom indices : 27366 27359 0 27367 |
| 2879 |
|
| 2880 |
getf_______W> RTF restraint not found in the atoms list: |
| 2881 |
residue type, indices: 13 3544 |
| 2882 |
atom names : C +N |
| 2883 |
atom indices : 28134 0 |
| 2884 |
|
| 2885 |
getf_______W> RTF restraint not found in the atoms list: |
| 2886 |
residue type, indices: 13 3544 |
| 2887 |
atom names : C CA +N O |
| 2888 |
atom indices : 28134 28130 0 28135 |
| 2889 |
|
| 2890 |
getf_______W> RTF restraint not found in the atoms list: |
| 2891 |
residue type, indices: 8 3630 |
| 2892 |
atom names : C +N |
| 2893 |
atom indices : 28849 0 |
| 2894 |
|
| 2895 |
getf_______W> RTF restraint not found in the atoms list: |
| 2896 |
residue type, indices: 8 3630 |
| 2897 |
atom names : C CA +N O |
| 2898 |
atom indices : 28849 28844 0 28850 |
| 2899 |
|
| 2900 |
getf_______W> RTF restraint not found in the atoms list: |
| 2901 |
residue type, indices: 9 3705 |
| 2902 |
atom names : C +N |
| 2903 |
atom indices : 29466 0 |
| 2904 |
|
| 2905 |
getf_______W> RTF restraint not found in the atoms list: |
| 2906 |
residue type, indices: 9 3705 |
| 2907 |
atom names : C CA +N O |
| 2908 |
atom indices : 29466 29460 0 29467 |
| 2909 |
|
| 2910 |
getf_______W> RTF restraint not found in the atoms list: |
| 2911 |
residue type, indices: 12 3784 |
| 2912 |
atom names : C +N |
| 2913 |
atom indices : 30108 0 |
| 2914 |
|
| 2915 |
getf_______W> RTF restraint not found in the atoms list: |
| 2916 |
residue type, indices: 12 3784 |
| 2917 |
atom names : C CA +N O |
| 2918 |
atom indices : 30108 30103 0 30109 |
| 2919 |
|
| 2920 |
getf_______W> RTF restraint not found in the atoms list: |
| 2921 |
residue type, indices: 14 3864 |
| 2922 |
atom names : C +N |
| 2923 |
atom indices : 30754 0 |
| 2924 |
|
| 2925 |
getf_______W> RTF restraint not found in the atoms list: |
| 2926 |
residue type, indices: 14 3864 |
| 2927 |
atom names : C CA +N O |
| 2928 |
atom indices : 30754 30748 0 30755 |
| 2929 |
|
| 2930 |
getf_______W> RTF restraint not found in the atoms list: |
| 2931 |
residue type, indices: 17 3927 |
| 2932 |
atom names : C +N |
| 2933 |
atom indices : 31265 0 |
| 2934 |
|
| 2935 |
getf_______W> RTF restraint not found in the atoms list: |
| 2936 |
residue type, indices: 17 3927 |
| 2937 |
atom names : C CA +N O |
| 2938 |
atom indices : 31265 31261 0 31266 |
| 2939 |
|
| 2940 |
getf_______W> RTF restraint not found in the atoms list: |
| 2941 |
residue type, indices: 4 3996 |
| 2942 |
atom names : C +N |
| 2943 |
atom indices : 31798 0 |
| 2944 |
|
| 2945 |
getf_______W> RTF restraint not found in the atoms list: |
| 2946 |
residue type, indices: 4 3996 |
| 2947 |
atom names : C CA +N O |
| 2948 |
atom indices : 31798 31792 0 31799 |
| 2949 |
The following 28 residues contain 6-membered rings with poor geometries |
| 2950 |
after transfer from templates. Rebuilding rings from internal coordinates: |
| 2951 |
<Residue 377:A (type PHE)> |
| 2952 |
<Residue 502:A (type TYR)> |
| 2953 |
<Residue 536:B (type PHE)> |
| 2954 |
<Residue 618:B (type TYR)> |
| 2955 |
<Residue 748:C (type TYR)> |
| 2956 |
<Residue 775:C (type PHE)> |
| 2957 |
<Residue 842:C (type TYR)> |
| 2958 |
<Residue 943:C (type PHE)> |
| 2959 |
<Residue 965:C (type PHE)> |
| 2960 |
<Residue 1423:F (type PHE)> |
| 2961 |
<Residue 1511:G (type TYR)> |
| 2962 |
<Residue 1531:G (type PHE)> |
| 2963 |
<Residue 1583:H (type PHE)> |
| 2964 |
<Residue 1819:K (type PHE)> |
| 2965 |
<Residue 2375:N (type PHE)> |
| 2966 |
<Residue 2500:N (type TYR)> |
| 2967 |
<Residue 2534:O (type PHE)> |
| 2968 |
<Residue 2616:O (type TYR)> |
| 2969 |
<Residue 2746:P (type TYR)> |
| 2970 |
<Residue 2773:P (type PHE)> |
| 2971 |
<Residue 2836:P (type PHE)> |
| 2972 |
<Residue 2840:P (type TYR)> |
| 2973 |
<Residue 2941:P (type PHE)> |
| 2974 |
<Residue 2963:P (type PHE)> |
| 2975 |
<Residue 3509:T (type TYR)> |
| 2976 |
<Residue 3529:T (type PHE)> |
| 2977 |
<Residue 3581:U (type PHE)> |
| 2978 |
<Residue 3817:X (type PHE)> |
| 2979 |
mdtrsr__446W> A potential that relies on one protein is used, yet you have at |
| 2980 |
least one known structure available. MDT, not library, potential is used. |
| 2981 |
0 atoms in HETATM/BLK residues constrained |
| 2982 |
to protein atoms within 2.30 angstroms |
| 2983 |
and protein CA atoms within 10.00 angstroms |
| 2984 |
0 atoms in residues without defined topology |
| 2985 |
constrained to be rigid bodies |
| 2986 |
condens_443_> Restraints marked for deletion were removed. |
| 2987 |
Total number of restraints before, now: 351583 322941 |
| 2988 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2989 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2990 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2991 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2992 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2993 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2994 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2995 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2996 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2997 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2998 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 2999 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3000 |
iupac_m_484W> Dihedral still outside +-90: -90.3017 |
| 3001 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3002 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3003 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3004 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3005 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3006 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3007 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3008 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3009 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3010 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3011 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3012 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3013 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3014 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3015 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3016 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3017 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3018 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3019 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3020 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3021 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3022 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3023 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3024 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3025 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3026 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3027 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3028 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3029 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3030 |
iupac_m_484W> Dihedral still outside +-90: 90.0671 |
| 3031 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3032 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3033 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3034 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3035 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3036 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3037 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3038 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3039 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3040 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3041 |
iupac_m_397W> Atoms were not swapped because of the uncertainty of how to handle the H atom. |
| 3042 |
|
| 3043 |
|
| 3044 |
>> ENERGY; Differences between the model's features and restraints: |
| 3045 |
Number of all residues in MODEL : 3996 |
| 3046 |
Number of all, selected real atoms : 31800 31800 |
| 3047 |
Number of all, selected pseudo atoms : 0 0 |
| 3048 |
Number of all static, selected restraints : 322941 322941 |
| 3049 |
COVALENT_CYS : F |
| 3050 |
NONBONDED_SEL_ATOMS : 1 |
| 3051 |
Number of non-bonded pairs (excluding 1-2,1-3,1-4): 79302 |
| 3052 |
Dynamic pairs routine : 2, NATM x NATM cell sorting |
| 3053 |
Atomic shift for contacts update (UPDATE_DYNAMIC) : 0.390 |
| 3054 |
LENNARD_JONES_SWITCH : 6.500 7.500 |
| 3055 |
COULOMB_JONES_SWITCH : 6.500 7.500 |
| 3056 |
RESIDUE_SPAN_RANGE : 0 99999 |
| 3057 |
NLOGN_USE : 15 |
| 3058 |
CONTACT_SHELL : 4.000 |
| 3059 |
DYNAMIC_PAIRS,_SPHERE,_COULOMB,_LENNARD,_MODELLER : T T F F F |
| 3060 |
SPHERE_STDV : 0.050 |
| 3061 |
RADII_FACTOR : 0.820 |
| 3062 |
Current energy : 20600.9121 |
| 3063 |
|
| 3064 |
|
| 3065 |
|
| 3066 |
|
| 3067 |
|
| 3068 |
Summary of the restraint violations: |
| 3069 |
|
| 3070 |
NUM ... number of restraints. |
| 3071 |
NUMVI ... number of restraints with RVIOL > VIOL_REPORT_CUT[i]. |
| 3072 |
RVIOL ... relative difference from the best value. |
| 3073 |
NUMVP ... number of restraints with -Ln(pdf) > VIOL_REPORT_CUT2[i]. |
| 3074 |
RMS_1 ... RMS(feature, minimally_violated_basis_restraint, NUMB). |
| 3075 |
RMS_2 ... RMS(feature, best_value, NUMB). |
| 3076 |
MOL.PDF ... scaled contribution to -Ln(Molecular pdf). |
| 3077 |
|
| 3078 |
# RESTRAINT_GROUP NUM NUMVI NUMVP RMS_1 RMS_2 MOL.PDF S_i |
| 3079 |
------------------------------------------------------------------------------------------------------ |
| 3080 |
1 Bond length potential : 32732 0 0 0.005 0.005 211.11 1.000 |
| 3081 |
2 Bond angle potential : 44520 6 85 2.036 2.036 3523.7 1.000 |
| 3082 |
3 Stereochemical cosine torsion poten: 22664 0 540 44.600 44.600 6718.7 1.000 |
| 3083 |
4 Stereochemical improper torsion pot: 14014 0 5 1.313 1.313 488.93 1.000 |
| 3084 |
5 Soft-sphere overlap restraints : 79302 0 4 0.004 0.004 165.31 1.000 |
| 3085 |
6 Lennard-Jones 6-12 potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3086 |
7 Coulomb point-point electrostatic p: 0 0 0 0.000 0.000 0.0000 1.000 |
| 3087 |
8 H-bonding potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3088 |
9 Distance restraints 1 (CA-CA) : 85829 0 22 0.234 0.234 1590.4 1.000 |
| 3089 |
10 Distance restraints 2 (N-O) : 82391 7 149 0.319 0.319 2980.2 1.000 |
| 3090 |
11 Mainchain Phi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3091 |
12 Mainchain Psi dihedral restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3092 |
13 Mainchain Omega dihedral restraints: 3970 10 38 8.050 8.050 781.51 1.000 |
| 3093 |
14 Sidechain Chi_1 dihedral restraints: 3402 0 52 82.119 82.119 1156.3 1.000 |
| 3094 |
15 Sidechain Chi_2 dihedral restraints: 2578 0 25 82.115 82.115 1012.2 1.000 |
| 3095 |
16 Sidechain Chi_3 dihedral restraints: 1030 0 1 76.972 76.972 624.68 1.000 |
| 3096 |
17 Sidechain Chi_4 dihedral restraints: 352 0 0 94.889 94.889 238.14 1.000 |
| 3097 |
18 Disulfide distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3098 |
19 Disulfide angle restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3099 |
20 Disulfide dihedral angle restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 3100 |
21 Lower bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3101 |
22 Upper bound distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3102 |
23 Distance restraints 3 (SDCH-MNCH) : 23111 0 0 0.297 0.297 236.76 1.000 |
| 3103 |
24 Sidechain Chi_5 dihedral restraints: 0 0 0 0.000 0.000 0.0000 1.000 |
| 3104 |
25 Phi/Psi pair of dihedral restraints: 3944 663 375 26.961 72.073 690.46 1.000 |
| 3105 |
26 Distance restraints 4 (SDCH-SDCH) : 2404 0 2 0.912 0.912 182.64 1.000 |
| 3106 |
27 Distance restraints 5 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3107 |
28 NMR distance restraints 6 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3108 |
29 NMR distance restraints 7 (X-Y) : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3109 |
30 Minimal distance restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3110 |
31 Non-bonded restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3111 |
32 Atomic accessibility restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3112 |
33 Atomic density restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3113 |
34 Absolute position restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3114 |
35 Dihedral angle difference restraint: 0 0 0 0.000 0.000 0.0000 1.000 |
| 3115 |
36 GBSA implicit solvent potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3116 |
37 EM density fitting potential : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3117 |
38 SAXS restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3118 |
39 Symmetry restraints : 0 0 0 0.000 0.000 0.0000 1.000 |
| 3119 |
|
| 3120 |
|
| 3121 |
|
| 3122 |
# Heavy relative violation of each residue is written to: 9606.V99990001 |
| 3123 |
# The profile is NOT normalized by the number of restraints. |
| 3124 |
# The profiles are smoothed over a window of residues: 1 |
| 3125 |
# The sum of all numbers in the file: 452454.7812 |
| 3126 |
|
| 3127 |
|
| 3128 |
|
| 3129 |
List of the violated restraints: |
| 3130 |
A restraint is violated when the relative difference |
| 3131 |
from the best value (RVIOL) is larger than CUTOFF. |
| 3132 |
|
| 3133 |
ICSR ... index of a restraint in the current set. |
| 3134 |
RESNO ... residue numbers of the first two atoms. |
| 3135 |
ATM ... IUPAC atom names of the first two atoms. |
| 3136 |
FEAT ... the value of the feature in the model. |
| 3137 |
restr ... the mean of the basis restraint with the smallest |
| 3138 |
difference from the model (local minimum). |
| 3139 |
viol ... difference from the local minimum. |
| 3140 |
rviol ... relative difference from the local minimum. |
| 3141 |
RESTR ... the best value (global minimum). |
| 3142 |
VIOL ... difference from the best value. |
| 3143 |
RVIOL ... relative difference from the best value. |
| 3144 |
|
| 3145 |
|
| 3146 |
------------------------------------------------------------------------------------------------- |
| 3147 |
|
| 3148 |
Feature 2 : Bond angle potential |
| 3149 |
List of the RVIOL violations larger than : 4.5000 |
| 3150 |
|
| 3151 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 3152 |
1 40535 702P 702P N CA 5526 5527 136.20 108.20 28.00 6.36 108.20 28.00 6.36 |
| 3153 |
2 43883 994V 994V N CA 7883 7884 122.88 107.00 15.88 4.57 107.00 15.88 4.57 |
| 3154 |
3 442111024A1024A N CA 8120 8121 122.76 107.00 15.76 4.53 107.00 15.76 4.53 |
| 3155 |
4 488911455R1455R N CA 1150511506 124.85 107.00 17.85 5.13 107.00 17.85 5.13 |
| 3156 |
5 554642042P2042P N CA 1623816239 130.79 108.20 22.59 5.13 108.20 22.59 5.13 |
| 3157 |
6 627952700P2700P N CA 2142621427 137.07 108.20 28.87 6.56 108.20 28.87 6.56 |
| 3158 |
|
| 3159 |
------------------------------------------------------------------------------------------------- |
| 3160 |
|
| 3161 |
Feature 10 : Distance restraints 2 (N-O) |
| 3162 |
List of the RVIOL violations larger than : 4.5000 |
| 3163 |
|
| 3164 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 3165 |
1 215163 8F 753P N O 66 5935 7.47 5.01 2.46 4.58 5.01 2.46 4.58 |
| 3166 |
2 233054 668T 613I N O 5266 4811 7.01 4.69 2.33 4.64 4.69 2.33 4.64 |
| 3167 |
3 233078 669S 613I N O 5273 4811 6.13 3.04 3.09 6.31 3.04 3.09 6.31 |
| 3168 |
4 236370 793T 789T N O 6234 6210 5.42 3.00 2.41 4.60 3.00 2.41 4.60 |
| 3169 |
5 241249 996I 992L N O 7896 7870 5.88 3.39 2.49 4.79 3.39 2.49 4.79 |
| 3170 |
6 2867113273T3307I N O 2604526328 8.29 5.60 2.69 4.57 5.60 2.69 4.57 |
| 3171 |
7 2932583671V3666L N O 2917029126 5.54 3.19 2.35 4.90 3.19 2.35 4.90 |
| 3172 |
|
| 3173 |
------------------------------------------------------------------------------------------------- |
| 3174 |
|
| 3175 |
Feature 13 : Mainchain Omega dihedral restraints |
| 3176 |
List of the RVIOL violations larger than : 4.5000 |
| 3177 |
|
| 3178 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 3179 |
1 118371 497G 497G CA C 3892 3893 -2.33 -179.18 176.85 41.10 -179.18 176.85 41.10 |
| 3180 |
2 118574 701R 701R CA C 5516 5524 -145.15 -180.00 34.85 6.97 -180.00 34.85 6.97 |
| 3181 |
3 118727 855H 855H CA C 6754 6761 0.35 -179.18 179.53 41.73 -179.18 179.53 41.73 |
| 3182 |
4 1199022041Q2041Q CA C 1623016236 -147.91 -180.00 32.09 6.42 -180.00 32.09 6.42 |
| 3183 |
5 1203562495G2495G CA C 1979219793 -1.32 -179.18 177.86 41.34 -179.18 177.86 41.34 |
| 3184 |
6 1205592699R2699R CA C 2141621424 -142.55 -180.00 37.45 7.49 -180.00 37.45 7.49 |
| 3185 |
7 1207122853H2853H CA C 2265422661 0.47 -179.18 179.66 41.75 -179.18 179.66 41.75 |
| 3186 |
8 1212183362A3362A CA C 2670526707 -156.37 -180.00 23.63 4.72 -180.00 23.63 4.72 |
| 3187 |
9 1217763926K3926K CA C 3125231258 -0.22 -179.18 178.97 41.59 -179.18 178.97 41.59 |
| 3188 |
|
| 3189 |
------------------------------------------------------------------------------------------------- |
| 3190 |
|
| 3191 |
Feature 25 : Phi/Psi pair of dihedral restraints |
| 3192 |
List of the RVIOL violations larger than : 6.5000 |
| 3193 |
|
| 3194 |
# ICSR RESNO1/2 ATM1/2 INDATM1/2 FEAT restr viol rviol RESTR VIOL RVIOL |
| 3195 |
1 113945 15I 16G C N 131 133 -62.60 -62.40 0.61 0.10 82.20 153.28 11.66 |
| 3196 |
1 16G 16G N CA 133 134 -41.78 -41.20 8.50 |
| 3197 |
2 113956 26A 27G C N 217 219 -63.79 -62.40 2.18 0.40 82.20 154.77 11.79 |
| 3198 |
2 27G 27G N CA 219 220 -42.88 -41.20 8.50 |
| 3199 |
3 113959 29L 30G C N 236 238 -64.71 -62.40 3.51 0.64 82.20 155.96 11.89 |
| 3200 |
3 30G 30G N CA 238 239 -43.84 -41.20 8.50 |
| 3201 |
4 113971 41L 42G C N 323 325 -136.24 -167.20 31.11 0.53 82.20 -144.10 16.31 |
| 3202 |
4 42G 42G N CA 325 326 171.52 174.60 8.50 |
| 3203 |
5 113972 42G 43Q C N 327 329 -64.84 -63.80 9.63 1.36 -121.10 179.48 7.44 |
| 3204 |
5 43Q 43Q N CA 329 330 -30.73 -40.30 139.70 |
| 3205 |
6 113977 47L 48L C N 363 365 67.29 60.20 13.57 0.50 -63.50 143.58 26.45 |
| 3206 |
6 48L 48L N CA 365 366 18.03 29.60 -41.20 |
| 3207 |
7 114005 75I 76G C N 588 590 -71.63 -62.40 24.70 4.18 82.20 170.11 13.18 |
| 3208 |
7 76G 76G N CA 590 591 -64.11 -41.20 8.50 |
| 3209 |
8 114006 76G 77G C N 592 594 -67.91 -62.40 5.53 0.96 82.20 157.95 11.97 |
| 3210 |
8 77G 77G N CA 594 595 -40.65 -41.20 8.50 |
| 3211 |
9 114008 78F 79G C N 607 609 -64.93 -62.40 2.53 0.46 82.20 155.33 11.80 |
| 3212 |
9 79G 79G N CA 609 610 -41.29 -41.20 8.50 |
| 3213 |
10 114016 86M 87I C N 671 673 64.04 -63.40 167.38 31.52 -120.60 -172.85 14.60 |
| 3214 |
10 87I 87I N CA 673 674 64.91 -43.60 130.30 |
| 3215 |
11 114020 90P 91D C N 695 697 -83.35 -70.90 20.57 0.73 -63.30 154.64 20.35 |
| 3216 |
11 91D 91D N CA 697 698 166.67 150.30 -40.00 |
| 3217 |
12 114047 117M 118V C N 908 910 44.32 -73.50 138.52 11.31 -125.40 -176.89 9.17 |
| 3218 |
12 118V 118V N CA 910 911 -147.95 139.20 143.30 |
| 3219 |
13 114049 119E 120A C N 924 926 102.89 -134.00 127.12 3.17 -62.50 -143.04 34.18 |
| 3220 |
13 120A 120A N CA 926 927 178.68 147.00 -40.90 |
| 3221 |
14 114052 122A 123G C N 938 940 -136.76 -62.40 80.52 12.83 82.20 142.28 8.80 |
| 3222 |
14 123G 123G N CA 940 941 -10.31 -41.20 8.50 |
| 3223 |
15 114053 123G 124T C N 942 944 94.68 55.90 128.34 11.90 -124.80 141.71 7.02 |
| 3224 |
15 124T 124T N CA 944 945 161.83 39.50 143.50 |
| 3225 |
16 114056 126W 127T C N 967 969 55.89 55.90 7.30 0.51 -63.20 148.61 25.56 |
| 3226 |
16 127T 127T N CA 969 970 46.80 39.50 -42.10 |
| 3227 |
17 114067 137S 138H C N 1050 1052 -63.79 -63.20 12.37 1.58 -125.60 177.64 7.72 |
| 3228 |
17 138H 138H N CA 1052 1053 -54.66 -42.30 138.80 |
| 3229 |
18 114083 153A 154G C N 1168 1170 -63.27 -62.40 2.55 0.43 82.20 154.52 11.78 |
| 3230 |
18 154G 154G N CA 1170 1171 -43.60 -41.20 8.50 |
| 3231 |
19 114099 169I 170N C N 1281 1283 -111.13 -119.90 86.86 3.74 -63.20 103.46 11.14 |
| 3232 |
19 170N 170N N CA 1283 1284 50.59 137.00 -41.10 |
| 3233 |
20 114144 214N 215L C N 1627 1629 73.53 60.20 15.77 1.14 -63.50 150.56 27.73 |
| 3234 |
20 215L 215L N CA 1629 1630 21.18 29.60 -41.20 |
| 3235 |
21 114146 216N 217T C N 1643 1645 -142.27 -124.80 81.56 4.01 -63.20 132.19 14.03 |
| 3236 |
21 217T 217T N CA 1645 1646 63.83 143.50 -42.10 |
| 3237 |
22 114179 249P 250G C N 1916 1918 -64.26 -62.40 4.61 0.63 82.20 153.36 11.58 |
| 3238 |
22 250G 250G N CA 1918 1919 -36.98 -41.20 8.50 |
| 3239 |
23 114181 251F 252G C N 1931 1933 -66.85 -62.40 5.91 0.85 82.20 155.94 11.77 |
| 3240 |
23 252G 252G N CA 1933 1934 -37.31 -41.20 8.50 |
| 3241 |
24 114190 260Y 261Y C N 2001 2003 -82.29 -63.50 67.20 9.78 -63.50 67.20 9.78 |
| 3242 |
24 261Y 261Y N CA 2003 2004 21.12 -43.40 -43.40 |
| 3243 |
25 114191 261Y 262S C N 2013 2015 56.91 56.90 2.03 0.13 -64.10 141.56 18.59 |
| 3244 |
25 262S 262S N CA 2015 2016 38.43 36.40 -35.00 |
| 3245 |
26 114196 266E 267P C N 2050 2052 -66.29 -58.70 20.64 1.23 -64.50 158.52 11.92 |
| 3246 |
26 267P 267P N CA 2052 2053 -11.31 -30.50 147.20 |
| 3247 |
27 114197 267P 268F C N 2057 2059 -177.23 -124.20 79.45 4.39 -63.20 171.75 19.58 |
| 3248 |
27 268F 268F N CA 2059 2060 84.14 143.30 -44.30 |
| 3249 |
28 114198 268F 269G C N 2068 2070 -66.11 -62.40 6.69 1.19 82.20 158.27 12.10 |
| 3250 |
28 269G 269G N CA 2070 2071 -46.77 -41.20 8.50 |
| 3251 |
29 114201 271M 272G C N 2092 2094 -62.21 -62.40 0.49 0.07 82.20 152.88 11.63 |
| 3252 |
29 272G 272G N CA 2094 2095 -41.66 -41.20 8.50 |
| 3253 |
30 114214 284G 285F C N 2187 2189 -119.31 -124.20 90.54 4.15 -63.20 112.23 12.74 |
| 3254 |
30 285F 285F N CA 2189 2190 52.89 143.30 -44.30 |
| 3255 |
31 114215 285F 286I C N 2198 2200 -136.87 -63.40 101.81 15.69 -63.40 101.81 15.69 |
| 3256 |
31 286I 286I N CA 2200 2201 26.88 -43.60 -43.60 |
| 3257 |
32 114220 290H 291H C N 2242 2244 -122.55 -125.60 79.06 2.95 -63.20 118.10 12.56 |
| 3258 |
32 291H 291H N CA 2244 2245 59.80 138.80 -42.30 |
| 3259 |
33 114223 293F 294T C N 2271 2273 -85.23 -63.20 93.94 10.74 -63.20 93.94 10.74 |
| 3260 |
33 294T 294T N CA 2273 2274 49.22 -42.10 -42.10 |
| 3261 |
34 114226 296G 297M C N 2289 2291 -68.99 -73.00 14.41 1.05 -63.40 162.75 24.74 |
| 3262 |
34 297M 297M N CA 2291 2292 156.84 143.00 -40.50 |
| 3263 |
35 114246 316T 317G C N 2442 2444 -60.21 -62.40 2.34 0.44 82.20 150.57 11.45 |
| 3264 |
35 317G 317G N CA 2444 2445 -40.39 -41.20 8.50 |
| 3265 |
36 114262 332M 333K C N 2564 2566 -113.15 -118.00 56.37 2.67 -62.90 133.55 15.43 |
| 3266 |
36 333K 333K N CA 2566 2567 82.94 139.10 -40.80 |
| 3267 |
37 114272 342L 343G C N 2645 2647 -61.35 -62.40 3.44 0.47 82.20 153.01 11.69 |
| 3268 |
37 343G 343G N CA 2647 2648 -44.47 -41.20 8.50 |
| 3269 |
38 114280 350V 351G C N 2712 2714 -59.04 -62.40 4.29 0.80 82.20 148.87 11.30 |
| 3270 |
38 351G 351G N CA 2714 2715 -38.53 -41.20 8.50 |
| 3271 |
39 114320 390M 391G C N 3014 3016 -65.60 -62.40 3.43 0.55 82.20 155.55 11.79 |
| 3272 |
39 391G 391G N CA 3016 3017 -39.96 -41.20 8.50 |
| 3273 |
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| 3274 |
40 401S 401S N CA 3104 3105 11.21 36.40 -35.00 |
| 3275 |
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| 3276 |
41 402G 402G N CA 3110 3111 163.62 174.10 8.50 |
| 3277 |
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| 3278 |
42 434S 434S N CA 3375 3376 29.45 36.40 -35.00 |
| 3279 |
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| 3280 |
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| 3281 |
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| 3282 |
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| 3283 |
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| 3284 |
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| 3285 |
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| 3286 |
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| 3287 |
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| 3288 |
47 482V 482V N CA 3763 3764 -68.14 -42.40 -42.40 |
| 3289 |
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| 3290 |
48 486E 486E N CA 3793 3794 37.10 42.40 -40.30 |
| 3291 |
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| 3292 |
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| 3293 |
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| 3294 |
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| 3295 |
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| 3296 |
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| 3297 |
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| 3298 |
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| 3299 |
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| 3300 |
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| 3301 |
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| 3302 |
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| 3303 |
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| 3304 |
55 517A 517A N CA 4053 4054 41.92 38.20 -40.90 |
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| 3306 |
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| 3307 |
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| 3308 |
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| 3309 |
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| 3310 |
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| 3311 |
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| 3312 |
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| 3313 |
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| 3314 |
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| 3315 |
61 114543 615H 616Q C N 4824 4826 73.50 55.10 26.15 1.63 -121.10 -156.84 10.04 |
| 3316 |
61 616Q 616Q N CA 4826 4827 21.73 40.30 139.70 |
| 3317 |
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| 3318 |
62 623Y 623Y N CA 4903 4904 42.92 128.40 -43.40 |
| 3319 |
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| 3320 |
63 625D 625D N CA 4922 4923 -51.32 -40.00 -40.00 |
| 3321 |
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| 3322 |
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| 3323 |
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| 3324 |
65 642E 642E N CA 5060 5061 -62.96 -40.30 142.50 |
| 3325 |
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| 3326 |
66 643P 643P N CA 5069 5070 -9.44 -30.50 147.20 |
| 3327 |
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| 3328 |
67 659I 659I N CA 5194 5195 89.83 127.20 -43.60 |
| 3329 |
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| 3330 |
68 670Q 670Q N CA 5279 5280 -105.44 -40.30 -40.30 |
| 3331 |
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| 3332 |
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| 3333 |
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| 3334 |
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| 3335 |
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| 3336 |
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| 3337 |
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| 3339 |
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| 3340 |
73 690G 690G N CA 5431 5432 168.15 174.60 8.50 |
| 3341 |
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| 3342 |
74 702P 702P N CA 5526 5527 -90.32 -30.50 147.20 |
| 3343 |
75 114634 706Y 707G C N 5566 5568 -142.38 -167.20 26.08 0.38 82.20 -151.86 15.70 |
| 3344 |
75 707G 707G N CA 5568 5569 166.58 174.60 8.50 |
| 3345 |
76 114663 735G 736P C N 5785 5787 -67.78 -64.50 22.66 1.53 -58.70 160.14 13.98 |
| 3346 |
76 736P 736P N CA 5787 5788 169.62 147.20 -30.50 |
| 3347 |
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| 3348 |
77 737V 737V N CA 5794 5795 38.29 -42.40 -42.40 |
| 3349 |
78 114665 737V 738F C N 5799 5801 -135.12 -63.20 88.25 10.79 -63.20 88.25 10.79 |
| 3350 |
78 738F 738F N CA 5801 5802 6.84 -44.30 -44.30 |
| 3351 |
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| 3352 |
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| 3353 |
80 114669 743H 744Q C N 5851 5853 -114.62 -63.80 96.39 12.36 -63.80 96.39 12.36 |
| 3354 |
80 744Q 744Q N CA 5853 5854 41.60 -40.30 -40.30 |
| 3355 |
81 114671 745S 746H C N 5866 5868 -109.20 -63.20 85.82 9.15 -63.20 85.82 9.15 |
| 3356 |
81 746H 746H N CA 5868 5869 30.15 -42.30 -42.30 |
| 3357 |
82 114675 749H 750M C N 5903 5905 -87.93 -73.00 16.72 1.13 -63.40 170.75 27.45 |
| 3358 |
82 750M 750M N CA 5905 5906 150.52 143.00 -40.50 |
| 3359 |
83 114678 752K 753P C N 5927 5929 -66.71 -58.70 42.19 4.15 -64.50 140.90 10.40 |
| 3360 |
83 753P 753P N CA 5929 5930 -71.92 -30.50 147.20 |
| 3361 |
84 114679 753P 754S C N 5934 5936 83.77 56.90 71.60 2.93 -64.10 147.96 19.13 |
| 3362 |
84 754S 754S N CA 5936 5937 -29.96 36.40 -35.00 |
| 3363 |
85 114702 776H 777F C N 6108 6110 62.26 58.10 5.20 0.79 -63.20 148.96 26.87 |
| 3364 |
85 777F 777F N CA 6110 6111 36.01 32.90 -44.30 |
| 3365 |
86 114714 788L 789T C N 6202 6204 -69.46 -78.10 19.47 1.12 -63.20 150.79 19.75 |
| 3366 |
86 789T 789T N CA 6204 6205 167.24 149.80 -42.10 |
| 3367 |
87 114715 789T 790N C N 6209 6211 73.04 55.90 79.56 4.40 -63.20 136.27 20.77 |
| 3368 |
87 790N 790N N CA 6211 6212 -38.19 39.50 -41.10 |
| 3369 |
88 114733 807Y 808Q C N 6374 6376 66.01 55.10 11.37 1.18 -121.10 -158.96 9.69 |
| 3370 |
88 808Q 808Q N CA 6376 6377 37.10 40.30 139.70 |
| 3371 |
89 114743 817K 818G C N 6453 6455 -62.40 -62.40 4.31 0.64 82.20 151.56 11.45 |
| 3372 |
89 818G 818G N CA 6455 6456 -36.89 -41.20 8.50 |
| 3373 |
90 114776 850P 851Q C N 6726 6728 -102.61 -63.80 74.91 9.61 -63.80 74.91 9.61 |
| 3374 |
90 851Q 851Q N CA 6728 6729 23.77 -40.30 -40.30 |
| 3375 |
91 114777 851Q 852L C N 6735 6737 75.53 60.20 34.10 1.18 -63.50 144.77 26.37 |
| 3376 |
91 852L 852L N CA 6737 6738 -0.86 29.60 -41.20 |
| 3377 |
92 114779 853G 854G C N 6747 6749 -149.23 -167.20 21.82 0.39 82.20 -159.59 15.07 |
| 3378 |
92 854G 854G N CA 6749 6750 162.23 174.60 8.50 |
| 3379 |
93 114784 858P 859T C N 6789 6791 54.32 55.90 10.26 0.84 -63.20 137.54 23.70 |
| 3380 |
93 859T 859T N CA 6791 6792 29.36 39.50 -42.10 |
| 3381 |
94 114785 859T 860G C N 6796 6798 -112.58 -80.20 58.61 3.83 82.20 -157.70 15.80 |
| 3382 |
94 860G 860G N CA 6798 6799 125.24 174.10 8.50 |
| 3383 |
95 114792 866P 867L C N 6845 6847 -71.35 -63.50 83.21 12.02 -70.70 94.36 7.12 |
| 3384 |
95 867L 867L N CA 6847 6848 -124.04 -41.20 141.60 |
| 3385 |
96 114818 892M 893E C N 7040 7042 74.74 54.60 22.69 1.92 -63.60 156.07 26.82 |
| 3386 |
96 893E 893E N CA 7042 7043 31.94 42.40 -40.30 |
| 3387 |
97 114855 929S 930D C N 7342 7344 34.86 -70.90 115.76 9.70 -63.30 157.09 17.10 |
| 3388 |
97 930D 930D N CA 7344 7345 -162.64 150.30 -40.00 |
| 3389 |
98 114896 970K 971H C N 7668 7670 -162.17 -125.60 76.34 3.41 -63.20 151.04 16.58 |
| 3390 |
98 971H 971H N CA 7670 7671 71.79 138.80 -42.30 |
| 3391 |
99 114925 999W1000G C N 7942 7944 -75.99 -80.20 16.62 0.87 82.20 -121.62 18.05 |
| 3392 |
99 1000G1000G N CA 7944 7945 -169.83 174.10 8.50 |
| 3393 |
100 1149261002M1003L C N 7961 7963 -71.48 -70.70 9.17 0.66 -63.50 168.25 23.83 |
| 3394 |
100 1003L1003L N CA 7963 7964 150.73 141.60 -41.20 |
| 3395 |
101 1149271003L1004A C N 7969 7971 -70.94 -68.20 3.50 0.22 -62.50 171.83 28.58 |
| 3396 |
101 1004A1004A N CA 7971 7972 147.48 145.30 -40.90 |
| 3397 |
102 1149281004A1005T C N 7974 7976 -107.49 -78.10 84.59 2.85 -63.20 99.22 15.60 |
| 3398 |
102 1005T1005T N CA 7976 7977 -130.89 149.80 -42.10 |
| 3399 |
103 1149291005T1006R C N 7981 7983 -53.18 -72.10 22.07 1.89 -63.00 165.93 21.77 |
| 3400 |
103 1006R1006R N CA 7983 7984 153.27 141.90 -41.10 |
| 3401 |
104 1149311007V1008F C N 7999 8001 -146.93 -124.20 63.91 2.37 -63.20 140.37 24.56 |
| 3402 |
104 1008F1008F N CA 8001 8002 -156.97 143.30 -44.30 |
| 3403 |
105 1149321008F1009S C N 8010 8012 -67.62 -72.40 37.23 2.36 -64.10 135.72 10.05 |
| 3404 |
105 1009S1009S N CA 8012 8013 -170.68 152.40 -35.00 |
| 3405 |
106 1149331009S1010L C N 8016 8018 -57.11 -70.70 13.75 1.18 -63.50 179.39 24.55 |
| 3406 |
106 1010L1010L N CA 8018 8019 139.52 141.60 -41.20 |
| 3407 |
107 1149351011V1012G C N 8031 8033 91.68 78.70 53.74 1.02 82.20 133.58 6.96 |
| 3408 |
107 1012G1012G N CA 8033 8034 141.75 -166.10 8.50 |
| 3409 |
108 1149361012G1013K C N 8035 8037 -134.33 -118.00 23.93 0.86 -62.90 177.60 27.34 |
| 3410 |
108 1013K1013K N CA 8037 8038 156.59 139.10 -40.80 |
| 3411 |
109 1149371013K1014R C N 8044 8046 -101.77 -125.20 48.00 1.71 -63.00 145.08 17.33 |
| 3412 |
109 1014R1014R N CA 8046 8047 98.70 140.60 -41.10 |
| 3413 |
110 1149381014R1015A C N 8055 8057 -164.95 -134.00 32.53 1.47 -62.50 -154.72 30.76 |
| 3414 |
110 1015A1015A N CA 8057 8058 136.99 147.00 -40.90 |
| 3415 |
111 1149401016I1017S C N 8068 8070 -167.52 -136.60 35.00 1.80 -64.10 -161.18 13.29 |
| 3416 |
111 1017S1017S N CA 8070 8071 134.81 151.20 -35.00 |
| 3417 |
112 1149461022V1023R C N 8107 8109 -156.53 -125.20 86.01 3.37 -63.00 135.61 24.19 |
| 3418 |
112 1023R1023R N CA 8109 8110 -139.30 140.60 -41.10 |
| 3419 |
113 1149481024A1025H C N 8123 8125 -100.02 -125.60 29.35 0.75 -63.20 170.73 19.32 |
| 3420 |
113 1025H1025H N CA 8125 8126 124.41 138.80 -42.30 |
| 3421 |
114 1149551031S1032E C N 8177 8179 -89.08 -63.60 81.90 9.76 -63.60 81.90 9.76 |
| 3422 |
114 1032E1032E N CA 8179 8180 37.53 -40.30 -40.30 |
| 3423 |
115 1149941070S1071W C N 8490 8492 -65.15 -71.30 18.34 1.53 -63.00 159.54 20.08 |
| 3424 |
115 1071W1071W N CA 8492 8493 156.28 139.00 -44.20 |
| 3425 |
116 1149951071W1072S C N 8504 8506 72.58 56.90 32.59 1.37 -64.10 143.24 19.16 |
| 3426 |
116 1072S1072S N CA 8506 8507 7.83 36.40 -35.00 |
| 3427 |
117 1149971073S1074L C N 8516 8518 -69.34 -63.50 17.22 2.14 -70.70 166.61 12.57 |
| 3428 |
117 1074L1074L N CA 8518 8519 -25.00 -41.20 141.60 |
| 3429 |
118 1149981074L1075S C N 8524 8526 78.24 56.90 76.23 3.34 -64.10 142.36 18.20 |
| 3430 |
118 1075S1075S N CA 8526 8527 -36.78 36.40 -35.00 |
| 3431 |
119 1150511127Y1128G C N 8968 8970 -66.81 -80.20 28.22 0.66 82.20 -155.02 6.62 |
| 3432 |
119 1128G1128G N CA 8970 8971 149.26 174.10 8.50 |
| 3433 |
120 1150721148D1149M C N 9141 9143 54.55 56.30 14.63 0.65 -63.40 148.26 30.05 |
| 3434 |
120 1149M1149M N CA 9143 9144 49.33 34.80 -40.50 |
| 3435 |
121 1150771153P1154I C N 9180 9182 -142.13 -63.40 84.59 15.86 -63.40 84.59 15.86 |
| 3436 |
121 1154I1154I N CA 9182 9183 -74.51 -43.60 -43.60 |
| 3437 |
122 1150791155Q1156G C N 9197 9199 -112.41 -62.40 70.29 13.03 82.20 -167.19 8.12 |
| 3438 |
122 1156G1156G N CA 9199 9200 -90.60 -41.20 8.50 |
| 3439 |
123 1150881164E1165K C N 9272 9274 64.81 56.60 10.14 0.77 -62.90 147.33 25.73 |
| 3440 |
123 1165K1165K N CA 9274 9275 32.66 38.60 -40.80 |
| 3441 |
124 1150931171M1172L C N 9339 9341 -66.44 -70.70 5.82 0.38 -63.50 178.86 24.67 |
| 3442 |
124 1172L1172L N CA 9341 9342 137.63 141.60 -41.20 |
| 3443 |
125 1150941172L1173G C N 9347 9349 149.57 -167.20 43.52 0.95 82.20 174.63 11.61 |
| 3444 |
125 1173G1173G N CA 9349 9350 169.61 174.60 8.50 |
| 3445 |
126 1150951173G1174A C N 9351 9353 -160.86 -134.00 34.35 0.91 -62.50 179.95 34.71 |
| 3446 |
126 1174A1174A N CA 9353 9354 168.41 147.00 -40.90 |
| 3447 |
127 1150961174A1175A C N 9356 9358 -64.23 -68.20 4.07 0.31 -62.50 174.74 28.72 |
| 3448 |
127 1175A1175A N CA 9358 9359 144.37 145.30 -40.90 |
| 3449 |
128 1150971175A1176L C N 9361 9363 -101.54 -108.50 34.46 1.78 -63.50 145.03 18.33 |
| 3450 |
128 1176L1176L N CA 9363 9364 98.75 132.50 -41.20 |
| 3451 |
129 1150981176L1177R C N 9369 9371 -166.51 -125.20 41.38 1.60 -63.00 -155.89 34.52 |
| 3452 |
129 1177R1177R N CA 9371 9372 142.98 140.60 -41.10 |
| 3453 |
130 1150991177R1178R C N 9380 9382 -158.49 -125.20 40.86 1.21 -63.00 -178.29 30.92 |
| 3454 |
130 1178R1178R N CA 9382 9383 164.30 140.60 -41.10 |
| 3455 |
131 1151011179C1180A C N 9397 9399 -70.60 -68.20 2.40 0.21 -62.50 174.16 28.94 |
| 3456 |
131 1180A1180A N CA 9399 9400 145.13 145.30 -40.90 |
| 3457 |
132 1151031181V1182A C N 9409 9411 -87.32 -68.20 40.40 3.84 -62.50 152.65 23.92 |
| 3458 |
132 1182A1182A N CA 9411 9412 109.72 145.30 -40.90 |
| 3459 |
133 1151041182A1183A C N 9414 9416 -179.09 -134.00 45.10 1.45 -62.50 -152.97 40.09 |
| 3460 |
133 1183A1183A N CA 9416 9417 148.03 147.00 -40.90 |
| 3461 |
134 1151051183A1184T C N 9419 9421 -146.66 -124.80 22.22 1.07 -63.20 -170.25 29.76 |
| 3462 |
134 1184T1184T N CA 9421 9422 147.50 143.50 -42.10 |
| 3463 |
135 1151061184T1185T C N 9426 9428 -90.62 -78.10 30.39 1.72 -63.20 166.49 19.66 |
| 3464 |
135 1185T1185T N CA 9428 9429 122.11 149.80 -42.10 |
| 3465 |
136 1151071185T1186R C N 9433 9435 -125.71 -125.20 58.98 2.84 -63.00 134.80 22.46 |
| 3466 |
136 1186R1186R N CA 9435 9436 -160.42 140.60 -41.10 |
| 3467 |
137 1151081186R1187A C N 9444 9446 -179.44 -134.00 50.92 1.16 -62.50 -170.49 37.17 |
| 3468 |
137 1187A1187A N CA 9446 9447 169.98 147.00 -40.90 |
| 3469 |
138 1151091187A1188D C N 9449 9451 -166.63 -96.50 76.01 3.09 -63.30 162.11 17.73 |
| 3470 |
138 1188D1188D N CA 9451 9452 84.91 114.20 -40.00 |
| 3471 |
139 1151111189P1190R C N 9464 9466 169.11 -125.20 65.73 2.70 -63.00 -139.67 25.04 |
| 3472 |
139 1190R1190R N CA 9466 9467 138.32 140.60 -41.10 |
| 3473 |
140 1151131191G1192L C N 9479 9481 -110.15 -108.50 19.83 1.05 -63.50 172.95 26.88 |
| 3474 |
140 1192L1192L N CA 9481 9482 152.26 132.50 -41.20 |
| 3475 |
141 1151141192L1193L C N 9487 9489 -87.08 -70.70 17.14 1.37 -63.50 173.76 25.54 |
| 3476 |
141 1193L1193L N CA 9489 9490 146.65 141.60 -41.20 |
| 3477 |
142 1151151193L1194H C N 9495 9497 -122.96 -125.60 11.53 0.38 -63.20 -179.92 19.59 |
| 3478 |
142 1194H1194H N CA 9497 9498 127.57 138.80 -42.30 |
| 3479 |
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| 3480 |
143 1195S1195S N CA 9507 9508 149.40 151.20 -35.00 |
| 3481 |
144 1151171195S1196A C N 9511 9513 -83.14 -68.20 20.00 1.27 -62.50 161.83 27.58 |
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144 1196A1196A N CA 9513 9514 158.60 145.30 -40.90 |
| 3483 |
145 1151181196A1197R C N 9516 9518 -122.11 -125.20 3.49 0.11 -63.00 -170.62 29.66 |
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145 1197R1197R N CA 9518 9519 138.98 140.60 -41.10 |
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146 1151191197R1198T C N 9527 9529 -128.79 -124.80 44.89 2.05 -63.20 155.40 16.63 |
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146 1198T1198T N CA 9529 9530 98.78 143.50 -42.10 |
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147 1151211199P1200G C N 9541 9543 -159.86 -167.20 78.94 3.00 82.20 146.85 11.46 |
| 3488 |
147 1200G1200G N CA 9543 9544 96.00 174.60 8.50 |
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148 1151231201P1202A C N 9552 9554 -78.11 -68.20 13.65 0.86 -62.50 165.15 27.86 |
| 3490 |
148 1202A1202A N CA 9554 9555 154.69 145.30 -40.90 |
| 3491 |
149 1151251203V1204A C N 9564 9566 -74.95 -68.20 14.15 1.35 -62.50 174.21 27.96 |
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149 1204A1204A N CA 9566 9567 132.86 145.30 -40.90 |
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150 1151271205I1206Q C N 9577 9579 -65.02 -73.00 31.13 1.89 -63.80 150.92 22.13 |
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150 1206Q1206Q N CA 9579 9580 110.61 140.70 -40.30 |
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151 1151301208V1209R C N 9599 9601 -129.10 -125.20 3.97 0.14 -63.00 -170.57 30.14 |
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151 1209R1209R N CA 9601 9602 141.37 140.60 -41.10 |
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152 1211Y1211Y N CA 9618 9619 149.44 135.40 -43.40 |
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153 1151361214G1215S C N 9648 9650 -63.45 -72.40 13.47 1.06 -64.10 162.53 11.74 |
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153 1215S1215S N CA 9650 9651 162.47 152.40 -35.00 |
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154 1151371215S1216Q C N 9654 9656 -60.25 -63.80 3.81 0.68 -121.10 -171.33 7.78 |
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154 1216Q1216Q N CA 9656 9657 -38.89 -40.30 139.70 |
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155 1151381216Q1217E C N 9663 9665 56.31 54.60 6.27 0.36 -69.30 164.45 9.22 |
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155 1217E1217E N CA 9665 9666 36.37 42.40 142.50 |
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156 1151901268R1269L C N 1009710099 66.75 60.20 7.14 0.87 -63.50 149.64 27.59 |
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156 1269L1269L N CA 1009910100 32.46 29.60 -41.20 |
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157 1152061284D1285K C N 1022410226 -103.06 -118.00 70.77 3.20 -62.90 117.79 13.68 |
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157 1285K1285K N CA 1022610227 69.93 139.10 -40.80 |
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158 1152281306E1307L C N 1040710409 58.16 60.20 17.40 0.86 -63.50 150.20 27.57 |
| 3510 |
158 1307L1307L N CA 1040910410 46.88 29.60 -41.20 |
| 3511 |
159 1152291307L1308G C N 1041510417 -83.74 -80.20 35.53 1.58 82.20 -149.05 7.62 |
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159 1308G1308G N CA 1041710418 138.75 174.10 8.50 |
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160 1152311309I1310S C N 1042710429 -65.15 -72.40 10.92 0.86 -64.10 164.43 11.98 |
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160 1310S1310S N CA 1042910430 160.57 152.40 -35.00 |
| 3515 |
161 1152361314E1315L C N 1046510467 83.37 60.20 124.36 9.41 -63.50 -137.59 28.11 |
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161 1315L1315L N CA 1046710468 151.78 29.60 -41.20 |
| 3517 |
162 1152371315L1316G C N 1047310475 128.65 82.20 53.80 2.30 -62.40 170.45 29.45 |
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162 1316G1316G N CA 1047510476 -18.64 8.50 -41.20 |
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163 1152411321M1322A C N 1051810520 -72.45 -68.20 10.73 0.72 -62.50 164.25 27.42 |
| 3520 |
163 1322A1322A N CA 1052010521 155.15 145.30 -40.90 |
| 3521 |
164 1152421322A1323S C N 1052310525 -74.02 -72.40 3.00 0.14 -64.10 170.36 12.96 |
| 3522 |
164 1323S1323S N CA 1052510526 154.93 152.40 -35.00 |
| 3523 |
165 1152431323S1324R C N 1052910531 -85.54 -72.10 16.00 1.05 -63.00 169.82 24.49 |
| 3524 |
165 1324R1324R N CA 1053110532 150.58 141.90 -41.10 |
| 3525 |
166 1152441324R1325L C N 1054010542 -85.10 -70.70 14.93 1.46 -63.50 -179.84 23.86 |
| 3526 |
166 1325L1325L N CA 1054210543 137.66 141.60 -41.20 |
| 3527 |
167 1152451325L1326L C N 1054810550 -105.55 -108.50 22.42 1.24 -63.50 169.37 26.10 |
| 3528 |
167 1326L1326L N CA 1055010551 154.73 132.50 -41.20 |
| 3529 |
168 1152461326L1327R C N 1055610558 -69.06 -72.10 24.42 1.81 -63.00 158.88 21.06 |
| 3530 |
168 1327R1327R N CA 1055810559 117.66 141.90 -41.10 |
| 3531 |
169 1152471327R1328G C N 1056710569 66.65 78.70 13.65 0.76 82.20 179.66 7.93 |
| 3532 |
169 1328G1328G N CA 1056910570 -172.51 -166.10 8.50 |
| 3533 |
170 1152481328G1329A C N 1057110573 -134.51 -134.00 4.62 0.27 -62.50 -169.19 35.13 |
| 3534 |
170 1329A1329A N CA 1057310574 142.40 147.00 -40.90 |
| 3535 |
171 1152491329A1330G C N 1057610578 58.86 78.70 43.55 0.65 82.20 137.83 7.84 |
| 3536 |
171 1330G1330G N CA 1057810579 -127.33 -166.10 8.50 |
| 3537 |
172 1152501330G1331T C N 1058010582 -77.55 -78.10 10.82 0.48 -63.20 157.94 21.21 |
| 3538 |
172 1331T1331T N CA 1058210583 160.61 149.80 -42.10 |
| 3539 |
173 1152521332L1333A C N 1059510597 -66.49 -68.20 6.46 0.58 -62.50 167.62 27.67 |
| 3540 |
173 1333A1333A N CA 1059710598 151.53 145.30 -40.90 |
| 3541 |
174 1152531333A1334A C N 1060010602 -115.90 -134.00 18.20 0.68 -62.50 178.37 32.07 |
| 3542 |
174 1334A1334A N CA 1060210603 148.91 147.00 -40.90 |
| 3543 |
175 1152541334A1335Q C N 1060510607 -116.37 -121.10 23.73 1.20 -63.80 165.33 27.10 |
| 3544 |
175 1335Q1335Q N CA 1060710608 162.95 139.70 -40.30 |
| 3545 |
176 1152551335Q1336A C N 1061410616 -111.43 -134.00 22.58 0.78 -62.50 178.13 31.79 |
| 3546 |
176 1336A1336A N CA 1061610617 147.82 147.00 -40.90 |
| 3547 |
177 1152561336A1337L C N 1061910621 -70.04 -70.70 2.02 0.18 -63.50 175.41 24.73 |
| 3548 |
177 1337L1337L N CA 1062110622 143.51 141.60 -41.20 |
| 3549 |
178 1152571337L1338R C N 1062710629 -131.57 -125.20 13.85 0.51 -63.00 179.61 28.97 |
| 3550 |
178 1338R1338R N CA 1062910630 152.90 140.60 -41.10 |
| 3551 |
179 1152581338R1339A C N 1063810640 -67.96 -68.20 1.30 0.10 -62.50 175.17 28.98 |
| 3552 |
179 1339A1339A N CA 1064010641 144.02 145.30 -40.90 |
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180 1152591339A1340R C N 1064310645 -138.02 -125.20 22.13 0.74 -63.00 176.96 29.03 |
| 3554 |
180 1340R1340R N CA 1064510646 158.63 140.60 -41.10 |
| 3555 |
181 1152601340R1341G C N 1065410656 -149.34 -167.20 34.06 0.97 82.20 -172.12 14.32 |
| 3556 |
181 1341G1341G N CA 1065610657 145.60 174.60 8.50 |
| 3557 |
182 1152621342P1343S C N 1066510667 -156.66 -136.60 25.75 0.80 -64.10 -177.17 19.92 |
| 3558 |
182 1343S1343S N CA 1066710668 167.33 151.20 -35.00 |
| 3559 |
183 1152631343S1344G C N 1067110673 95.43 78.70 49.53 0.80 82.20 139.41 7.43 |
| 3560 |
183 1344G1344G N CA 1067310674 147.28 -166.10 8.50 |
| 3561 |
184 1152641344G1345A C N 1067510677 -136.80 -134.00 5.26 0.32 -62.50 -168.44 35.37 |
| 3562 |
184 1345A1345A N CA 1067710678 142.54 147.00 -40.90 |
| 3563 |
185 1152651345A1346A C N 1068010682 -77.60 -68.20 9.86 0.73 -62.50 171.48 28.87 |
| 3564 |
185 1346A1346A N CA 1068210683 148.29 145.30 -40.90 |
| 3565 |
186 1152661346A1347A C N 1068510687 -119.89 -134.00 18.75 0.52 -62.50 -175.31 28.07 |
| 3566 |
186 1347A1347A N CA 1068710688 134.65 147.00 -40.90 |
| 3567 |
187 1152671347A1348M C N 1069010692 -143.25 -125.60 17.70 0.67 -63.40 -165.13 35.39 |
| 3568 |
187 1348M1348M N CA 1069210693 141.74 140.50 -40.50 |
| 3569 |
188 1152681348M1349R C N 1069810700 -139.73 -125.20 17.90 0.53 -63.00 -175.44 30.18 |
| 3570 |
188 1349R1349R N CA 1070010701 151.04 140.60 -41.10 |
| 3571 |
189 1152691349R1350S C N 1070910711 -73.54 -72.40 20.70 1.26 -64.10 167.00 11.57 |
| 3572 |
189 1350S1350S N CA 1071110712 131.73 152.40 -35.00 |
| 3573 |
190 1152851365T1366G C N 1081410816 68.51 78.70 83.93 1.98 -62.40 137.36 22.51 |
| 3574 |
190 1366G1366G N CA 1081610817 -82.79 -166.10 -41.20 |
| 3575 |
191 1153011381P1382Y C N 1093410936 62.17 55.90 6.27 0.69 -63.50 150.40 28.47 |
| 3576 |
191 1382Y1382Y N CA 1093610937 39.23 39.50 -43.40 |
| 3577 |
192 1153041384V1385L C N 1096110963 -63.83 -63.50 8.60 1.21 -108.50 -176.77 10.28 |
| 3578 |
192 1385L1385L N CA 1096310964 -49.80 -41.20 132.50 |
| 3579 |
193 1153051385L1386A C N 1096910971 88.17 -134.00 138.96 5.29 -68.20 157.18 12.77 |
| 3580 |
193 1386A1386A N CA 1097110972 129.33 147.00 145.30 |
| 3581 |
194 1153101390A1391S C N 1099911001 66.62 56.90 14.85 0.80 -64.10 143.90 19.17 |
| 3582 |
194 1391S1391S N CA 1100111002 25.17 36.40 -35.00 |
| 3583 |
195 1153341414E1415E C N 1117711179 66.50 54.60 25.60 1.30 -63.60 143.29 24.57 |
| 3584 |
195 1415E1415E N CA 1117911180 19.74 42.40 -40.30 |
| 3585 |
196 1153551435R1436C C N 1135711359 73.13 57.40 26.44 1.15 -117.90 -149.01 9.13 |
| 3586 |
196 1436C1436C N CA 1135911360 14.75 36.00 141.10 |
| 3587 |
197 1153651445Q1446Q C N 1143411436 -66.37 -63.80 7.82 1.29 -121.10 -178.91 9.31 |
| 3588 |
197 1446Q1446Q N CA 1143611437 -47.68 -40.30 139.70 |
| 3589 |
198 1153681450M1451A C N 1147511477 -64.54 -68.20 14.14 1.01 -62.50 172.55 28.18 |
| 3590 |
198 1451A1451A N CA 1147711478 131.64 145.30 -40.90 |
| 3591 |
199 1153711453P1454L C N 1149511497 -161.29 -108.50 73.25 4.11 -63.50 157.08 19.62 |
| 3592 |
199 1454L1454L N CA 1149711498 81.72 132.50 -41.20 |
| 3593 |
200 1153721454L1455R C N 1150311505 139.79 57.30 91.40 11.38 -63.00 -163.15 24.62 |
| 3594 |
200 1455R1455R N CA 1150511506 77.37 38.00 -41.10 |
| 3595 |
201 1153741456P1457L C N 1152111523 -70.65 -70.70 17.93 1.36 -63.50 159.43 22.55 |
| 3596 |
201 1457L1457L N CA 1152311524 159.53 141.60 -41.20 |
| 3597 |
202 1153751457L1458T C N 1152911531 -85.66 -78.10 12.72 0.43 -63.20 159.46 21.95 |
| 3598 |
202 1458T1458T N CA 1153111532 160.03 149.80 -42.10 |
| 3599 |
203 1153761458T1459R C N 1153611538 -128.54 -125.20 17.61 0.77 -63.00 173.84 27.99 |
| 3600 |
203 1459R1459R N CA 1153811539 157.89 140.60 -41.10 |
| 3601 |
204 1153781460G1461L C N 1155111553 111.64 60.20 132.92 12.27 -108.50 141.23 6.51 |
| 3602 |
204 1461L1461L N CA 1155311554 152.16 29.60 132.50 |
| 3603 |
205 1153801462A1463S C N 1156411566 115.73 -136.60 130.44 3.98 -64.10 -154.15 20.73 |
| 3604 |
205 1463S1463S N CA 1156611567 -135.17 151.20 -35.00 |
| 3605 |
206 1153811463S1464A C N 1157011572 -152.68 -134.00 80.33 4.87 -62.50 142.06 21.58 |
| 3606 |
206 1464A1464A N CA 1157211573 68.87 147.00 -40.90 |
| 3607 |
207 1153831465A1466K C N 1158011582 -142.58 -62.90 108.74 18.61 -62.90 108.74 18.61 |
| 3608 |
207 1466K1466K N CA 1158211583 -114.80 -40.80 -40.80 |
| 3609 |
208 1154001482F1483V C N 1170611708 -109.95 -62.40 66.52 11.13 -62.40 66.52 11.13 |
| 3610 |
208 1483V1483V N CA 1170811709 -88.91 -42.40 -42.40 |
| 3611 |
209 1154101492C1493T C N 1177311775 -72.81 -78.10 10.99 0.64 -63.20 158.76 20.99 |
| 3612 |
209 1493T1493T N CA 1177511776 159.43 149.80 -42.10 |
| 3613 |
210 1154111493T1494F C N 1178011782 75.35 58.10 68.96 4.13 -63.20 138.94 22.99 |
| 3614 |
210 1494F1494F N CA 1178211783 -33.87 32.90 -44.30 |
| 3615 |
211 1154151497Y1498L C N 1181711819 -106.45 -108.50 75.68 4.07 -63.50 107.05 13.17 |
| 3616 |
211 1498L1498L N CA 1181911820 56.85 132.50 -41.20 |
| 3617 |
212 1154171499H1500S C N 1183511837 -113.00 -136.60 23.69 0.99 -64.10 178.54 16.31 |
| 3618 |
212 1500S1500S N CA 1183711838 153.28 151.20 -35.00 |
| 3619 |
213 1154311513H1514L C N 1196011962 59.17 60.20 8.17 0.40 -63.50 145.85 26.86 |
| 3620 |
213 1514L1514L N CA 1196211963 37.70 29.60 -41.20 |
| 3621 |
214 1154421524G1525D C N 1205812060 57.91 54.50 18.81 1.13 -63.30 136.33 23.28 |
| 3622 |
214 1525D1525D N CA 1206012061 22.40 40.90 -40.00 |
| 3623 |
215 1154431525D1526G C N 1206612068 -147.11 -62.40 99.00 15.00 82.20 130.70 8.83 |
| 3624 |
215 1526G1526G N CA 1206812069 10.04 -41.20 8.50 |
| 3625 |
216 1154521534S1535H C N 1213812140 -130.30 -63.20 86.91 10.18 -63.20 86.91 10.18 |
| 3626 |
216 1535H1535H N CA 1214012141 12.93 -42.30 -42.30 |
| 3627 |
217 1154571539L1540P C N 1217812180 -79.25 -64.50 19.26 1.30 -58.70 171.17 15.84 |
| 3628 |
217 1540P1540P N CA 1218012181 159.57 147.20 -30.50 |
| 3629 |
218 1154621544E1545H C N 1221712219 -60.49 -67.60 8.66 0.77 -63.20 172.77 21.43 |
| 3630 |
218 1545H1545H N CA 1221912220 144.95 140.00 -42.30 |
| 3631 |
219 1154631547M1548A C N 1224312245 -64.06 -68.20 7.98 0.51 -62.50 179.38 29.32 |
| 3632 |
219 1548A1548A N CA 1224512246 138.48 145.30 -40.90 |
| 3633 |
220 1154641548A1549E C N 1224812250 -84.43 -69.30 20.06 1.12 -63.60 165.34 23.21 |
| 3634 |
220 1549E1549E N CA 1225012251 155.67 142.50 -40.30 |
| 3635 |
221 1154651549E1550D C N 1225712259 -72.41 -70.90 1.71 0.14 -63.30 170.74 21.64 |
| 3636 |
221 1550D1550D N CA 1225912260 149.50 150.30 -40.00 |
| 3637 |
222 1154661550D1551M C N 1226512267 -80.47 -73.00 7.68 0.55 -63.40 175.56 27.56 |
| 3638 |
222 1551M1551M N CA 1226712268 144.77 143.00 -40.50 |
| 3639 |
223 1154671551M1552E C N 1227312275 -103.76 -117.80 23.68 0.84 -63.60 163.06 19.81 |
| 3640 |
223 1552E1552E N CA 1227512276 117.73 136.80 -40.30 |
| 3641 |
224 1154691553T1554K C N 1228912291 -86.36 -70.20 37.13 2.33 56.60 -163.22 12.93 |
| 3642 |
224 1554K1554K N CA 1229112292 173.82 140.40 38.60 |
| 3643 |
225 1154711555I1556K C N 1230612308 -89.62 -70.20 41.48 3.39 -62.90 147.00 17.80 |
| 3644 |
225 1556K1556K N CA 1230812309 103.75 140.40 -40.80 |
| 3645 |
226 1154861570Q1571N C N 1243412436 -120.51 -63.20 92.95 10.09 -63.20 92.95 10.09 |
| 3646 |
226 1571N1571N N CA 1243612437 32.07 -41.10 -41.10 |
| 3647 |
227 1154911575N1576C C N 1247712479 -65.52 -63.00 2.99 0.53 -117.90 -176.20 7.89 |
| 3648 |
227 1576C1576C N CA 1247912480 -42.72 -41.10 141.10 |
| 3649 |
228 1155081592A1593K C N 1262312625 105.31 56.60 85.22 9.72 56.60 85.22 9.72 |
| 3650 |
228 1593K1593K N CA 1262512626 108.52 38.60 38.60 |
| 3651 |
229 1155101594G1595G C N 1263612638 56.99 78.70 43.79 0.66 82.20 138.88 7.98 |
| 3652 |
229 1595G1595G N CA 1263812639 -128.07 -166.10 8.50 |
| 3653 |
230 1155111595G1596D C N 1264012642 76.47 54.50 71.33 3.74 -63.30 140.37 22.84 |
| 3654 |
230 1596D1596D N CA 1264212643 -26.97 40.90 -40.00 |
| 3655 |
231 1155151599V1600C C N 1266912671 -53.83 -63.00 9.18 1.55 -117.90 -170.55 8.22 |
| 3656 |
231 1600C1600C N CA 1267112672 -40.61 -41.10 141.10 |
| 3657 |
232 1155251609S1610L C N 1276412766 -58.13 -63.50 6.59 1.21 -70.70 179.41 13.12 |
| 3658 |
232 1610L1610L N CA 1276612767 -37.37 -41.20 141.60 |
| 3659 |
233 1155261610L1611C C N 1277212774 65.31 57.40 68.49 4.78 -117.90 -179.36 6.80 |
| 3660 |
233 1611C1611C N CA 1277412775 104.03 36.00 141.10 |
| 3661 |
234 1155401624A1625E C N 1289012892 89.86 54.60 115.56 11.68 -63.60 -133.02 26.80 |
| 3662 |
234 1625E1625E N CA 1289212893 152.45 42.40 -40.30 |
| 3663 |
235 1155411625E1626G C N 1289912901 114.41 82.20 35.45 1.69 -62.40 -179.78 33.37 |
| 3664 |
235 1626G1626G N CA 1290112902 -6.31 8.50 -41.20 |
| 3665 |
236 1155451629P1630G C N 1292812930 -110.96 -80.20 70.34 4.26 82.20 -164.27 15.29 |
| 3666 |
236 1630G1630G N CA 1293012931 110.84 174.10 8.50 |
| 3667 |
237 1155461630G1631K C N 1293212934 -69.76 -62.90 7.16 1.07 -118.00 -175.71 8.17 |
| 3668 |
237 1631K1631K N CA 1293412935 -38.76 -40.80 139.10 |
| 3669 |
238 1155471633M1634A C N 1295812960 -61.18 -68.20 7.31 0.55 -62.50 175.85 28.75 |
| 3670 |
238 1634A1634A N CA 1296012961 143.26 145.30 -40.90 |
| 3671 |
239 1155791665V1666A C N 1320713209 -70.31 -68.20 25.13 1.95 -62.50 148.96 24.80 |
| 3672 |
239 1666A1666A N CA 1320913210 170.35 145.30 -40.90 |
| 3673 |
240 1155801666A1667A C N 1321213214 78.29 -62.50 144.63 26.21 -62.50 144.63 26.21 |
| 3674 |
240 1667A1667A N CA 1321413215 -74.03 -40.90 -40.90 |
| 3675 |
241 1155821668L1669Y C N 1322513227 -85.08 -98.40 73.21 7.73 -63.50 102.12 15.16 |
| 3676 |
241 1669Y1669Y N CA 1322713228 56.41 128.40 -43.40 |
| 3677 |
242 1155831669Y1670K C N 1323713239 -160.07 -62.90 98.83 16.85 -62.90 98.83 16.85 |
| 3678 |
242 1670K1670K N CA 1323913240 -58.85 -40.80 -40.80 |
| 3679 |
243 1155851671F1672R C N 1325713259 -113.54 -63.00 58.57 10.68 -63.00 58.57 10.68 |
| 3680 |
243 1672R1672R N CA 1325913260 -70.70 -41.10 -41.10 |
| 3681 |
244 1155991685Y1686R C N 1337913381 -113.58 -125.20 69.15 3.07 -63.00 124.29 14.23 |
| 3682 |
244 1686R1686R N CA 1338113382 72.44 140.60 -41.10 |
| 3683 |
245 1156131699K1700A C N 1350713509 102.06 -134.00 131.09 3.07 -62.50 -150.66 33.31 |
| 3684 |
245 1700A1700A N CA 1350913510 -170.30 147.00 -40.90 |
| 3685 |
246 1156141700A1701G C N 1351213514 113.02 82.20 44.07 1.36 -62.40 176.37 32.18 |
| 3686 |
246 1701G1701G N CA 1351413515 -22.99 8.50 -41.20 |
| 3687 |
247 1156191705S1706V C N 1355013552 -131.16 -125.40 30.47 1.36 -62.40 159.91 24.46 |
| 3688 |
247 1706V1706V N CA 1355213553 173.22 143.30 -42.40 |
| 3689 |
248 1156201708M1709Q C N 1357513577 -87.54 -73.00 14.77 1.00 -63.80 178.01 27.44 |
| 3690 |
248 1709Q1709Q N CA 1357713578 143.28 140.70 -40.30 |
| 3691 |
249 1156211709Q1710A C N 1358413586 -79.27 -68.20 20.37 1.30 -62.50 157.59 26.68 |
| 3692 |
249 1710A1710A N CA 1358613587 162.41 145.30 -40.90 |
| 3693 |
250 1156221710A1711L C N 1358913591 -71.93 -70.70 16.96 1.24 -63.50 160.51 22.78 |
| 3694 |
250 1711L1711L N CA 1359113592 158.51 141.60 -41.20 |
| 3695 |
251 1156231711L1712R C N 1359713599 -54.80 -72.10 17.49 1.28 -63.00 179.79 23.75 |
| 3696 |
251 1712R1712R N CA 1359913600 139.30 141.90 -41.10 |
| 3697 |
252 1156251713V1714S C N 1361513617 -126.67 -136.60 12.25 0.38 -64.10 -170.36 11.68 |
| 3698 |
252 1714S1714S N CA 1361713618 144.02 151.20 -35.00 |
| 3699 |
253 1156261714S1715Q C N 1362113623 -88.62 -73.00 16.92 1.30 -63.80 176.27 24.68 |
| 3700 |
253 1715Q1715Q N CA 1362313624 134.21 140.70 -40.30 |
| 3701 |
254 1156271715Q1716A C N 1363013632 70.98 -68.20 140.45 12.51 -62.50 -155.51 31.17 |
| 3702 |
254 1716A1716A N CA 1363213633 164.18 145.30 -40.90 |
| 3703 |
255 1156281716A1717L C N 1363513637 -90.49 -108.50 18.01 0.86 -63.50 175.57 22.97 |
| 3704 |
255 1717L1717L N CA 1363713638 132.29 132.50 -41.20 |
| 3705 |
256 1156301718I1719R C N 1365113653 -140.79 -125.20 15.62 0.66 -63.00 -164.48 31.74 |
| 3706 |
256 1719R1719R N CA 1365313654 139.52 140.60 -41.10 |
| 3707 |
257 1156311719R1720S C N 1366213664 -121.46 -136.60 38.91 1.60 -64.10 160.92 9.94 |
| 3708 |
257 1720S1720S N CA 1366413665 115.35 151.20 -35.00 |
| 3709 |
258 1156321720S1721F C N 1366813670 -139.74 -124.20 18.58 0.98 -63.20 -166.79 22.49 |
| 3710 |
258 1721F1721F N CA 1367013671 133.11 143.30 -44.30 |
| 3711 |
259 1156331721F1722S C N 1367913681 -138.20 -136.60 11.14 0.59 -64.10 -169.80 11.83 |
| 3712 |
259 1722S1722S N CA 1368113682 140.18 151.20 -35.00 |
| 3713 |
260 1156351723S1724T C N 1369113693 -138.02 -124.80 32.63 1.06 -63.20 162.79 25.72 |
| 3714 |
260 1724T1724T N CA 1369313694 173.33 143.50 -42.10 |
| 3715 |
261 1156361724T1725A C N 1369813700 -111.01 -134.00 23.34 0.63 -62.50 -177.28 32.51 |
| 3716 |
261 1725A1725A N CA 1370013701 142.94 147.00 -40.90 |
| 3717 |
262 1156371725A1726R C N 1370313705 -73.99 -72.10 3.73 0.25 -63.00 174.13 24.27 |
| 3718 |
262 1726R1726R N CA 1370513706 145.12 141.90 -41.10 |
| 3719 |
263 1156381726R1727N C N 1371413716 -136.19 -119.90 27.51 0.85 -63.20 175.61 26.08 |
| 3720 |
263 1727N1727N N CA 1371613717 159.17 137.00 -41.10 |
| 3721 |
264 1156411729F1730Q C N 1374413746 -64.78 -63.80 17.15 2.57 -121.10 172.35 8.89 |
| 3722 |
264 1730Q1730Q N CA 1374613747 -57.42 -40.30 139.70 |
| 3723 |
265 1156421730Q1731N C N 1375313755 59.04 55.90 19.33 1.13 -63.20 136.85 22.47 |
| 3724 |
265 1731N1731N N CA 1375513756 20.43 39.50 -41.10 |
| 3725 |
266 1156561744N1745D C N 1387913881 -81.63 -70.90 10.85 0.87 -63.30 172.25 22.41 |
| 3726 |
266 1745D1745D N CA 1388113882 148.73 150.30 -40.00 |
| 3727 |
267 1156901778L1779G C N 1414214144 -64.75 -62.40 5.04 0.88 82.20 156.62 11.97 |
| 3728 |
267 1779G1779G N CA 1414414145 -45.66 -41.20 8.50 |
| 3729 |
268 1156971787M1788F C N 1421714219 -59.40 -71.40 17.01 0.99 -63.20 173.00 24.28 |
| 3730 |
268 1788F1788F N CA 1421914220 128.65 140.70 -44.30 |
| 3731 |
269 1156991789P1790L C N 1423514237 -100.54 -108.50 12.57 0.58 -63.50 168.11 21.51 |
| 3732 |
269 1790L1790L N CA 1423714238 122.78 132.50 -41.20 |
| 3733 |
270 1157011791V1792K C N 1425014252 -68.49 -70.20 20.54 1.53 -62.90 158.44 20.88 |
| 3734 |
270 1792K1792K N CA 1425214253 160.86 140.40 -40.80 |
| 3735 |
271 1157021792K1793S C N 1425914261 -58.69 -72.40 19.98 0.94 -64.10 172.95 12.86 |
| 3736 |
271 1793S1793S N CA 1426114262 137.87 152.40 -35.00 |
| 3737 |
272 1157031793S1794A C N 1426514267 171.60 -134.00 65.12 1.58 -62.50 -174.44 36.87 |
| 3738 |
272 1794A1794A N CA 1426714268 -177.21 147.00 -40.90 |
| 3739 |
273 1157041794A1795L C N 1427014272 -76.18 -70.70 55.22 4.40 -63.50 128.48 17.15 |
| 3740 |
273 1795L1795L N CA 1427214273 86.65 141.60 -41.20 |
| 3741 |
274 1157061796N1797R C N 1428614288 -142.62 -125.20 18.61 0.59 -63.00 -170.70 31.01 |
| 3742 |
274 1797R1797R N CA 1428814289 147.16 140.60 -41.10 |
| 3743 |
275 1157071797R1798L C N 1429714299 -85.58 -70.70 17.89 1.24 -63.50 168.71 24.75 |
| 3744 |
275 1798L1798L N CA 1429914300 151.54 141.60 -41.20 |
| 3745 |
276 1157081798L1799Q C N 1430514307 -59.66 -73.00 13.67 1.03 -63.80 176.07 25.67 |
| 3746 |
276 1799Q1799Q N CA 1430714308 143.68 140.70 -40.30 |
| 3747 |
277 1157101800V1801R C N 1432114323 -151.09 -125.20 26.82 1.25 -63.00 -164.35 22.24 |
| 3748 |
277 1801R1801R N CA 1432314324 133.60 140.60 -41.10 |
| 3749 |
278 1157111801R1802S C N 1433214334 -80.79 -72.40 12.88 0.60 -64.10 163.67 12.92 |
| 3750 |
278 1802S1802S N CA 1433414335 162.18 152.40 -35.00 |
| 3751 |
279 1157121802S1803I C N 1433814340 -62.71 -63.40 6.04 0.97 -120.60 -171.01 8.69 |
| 3752 |
279 1803I1803I N CA 1434014341 -49.60 -43.60 130.30 |
| 3753 |
280 1157131803I1804Q C N 1434614348 165.76 -121.10 73.35 2.88 -63.80 -142.23 27.94 |
| 3754 |
280 1804Q1804Q N CA 1434814349 134.08 139.70 -40.30 |
| 3755 |
281 1157141804Q1805Q C N 1435514357 -140.30 -121.10 19.51 0.81 -63.80 -167.59 25.08 |
| 3756 |
281 1805Q1805Q N CA 1435714358 136.24 139.70 -40.30 |
| 3757 |
282 1157151805Q1806T C N 1436414366 -122.63 -124.80 18.63 0.74 -63.20 177.35 19.47 |
| 3758 |
282 1806T1806T N CA 1436614367 124.99 143.50 -42.10 |
| 3759 |
283 1157161806T1807M C N 1437114373 -137.30 -125.60 13.66 0.70 -63.40 -170.99 23.75 |
| 3760 |
283 1807M1807M N CA 1437314374 133.46 140.50 -40.50 |
| 3761 |
284 1157171807M1808A C N 1437914381 167.83 -134.00 62.63 1.44 -62.50 -162.54 39.06 |
| 3762 |
284 1808A1808A N CA 1438114382 170.19 147.00 -40.90 |
| 3763 |
285 1157181808A1809R C N 1438414386 -112.27 -125.20 18.76 0.58 -63.00 175.18 20.82 |
| 3764 |
285 1809R1809R N CA 1438614387 127.01 140.60 -41.10 |
| 3765 |
286 1157191809R1810Q C N 1439514397 -102.32 -121.10 35.50 1.29 -63.80 154.75 20.93 |
| 3766 |
286 1810Q1810Q N CA 1439714398 109.58 139.70 -40.30 |
| 3767 |
287 1157201810Q1811S C N 1440414406 -166.27 -136.60 31.63 1.01 -64.10 -167.76 21.30 |
| 3768 |
287 1811S1811S N CA 1440614407 162.15 151.20 -35.00 |
| 3769 |
288 1157211811S1812H C N 1441014412 -115.61 -125.60 17.04 0.45 -63.20 175.31 19.25 |
| 3770 |
288 1812H1812H N CA 1441214413 125.00 138.80 -42.30 |
| 3771 |
289 1157221812H1813Q C N 1442014422 -121.27 -121.10 3.23 0.16 -63.80 -174.11 24.72 |
| 3772 |
289 1813Q1813Q N CA 1442214423 136.48 139.70 -40.30 |
| 3773 |
290 1157231813Q1814K C N 1442914431 -149.09 -118.00 39.10 1.32 -62.90 178.56 28.33 |
| 3774 |
290 1814K1814K N CA 1443114432 162.82 139.10 -40.80 |
| 3775 |
291 1157311821D1822K C N 1450014502 -134.92 -118.00 98.29 4.96 -62.90 109.95 13.07 |
| 3776 |
291 1822K1822K N CA 1450214503 42.28 139.10 -40.80 |
| 3777 |
292 1157521842V1843A C N 1465914661 -129.14 -134.00 66.00 3.63 -62.50 139.08 20.83 |
| 3778 |
292 1843A1843A N CA 1466114662 81.18 147.00 -40.90 |
| 3779 |
293 1157531843A1844T C N 1466414666 -152.28 -63.20 89.09 13.86 -63.20 89.09 13.86 |
| 3780 |
293 1844T1844T N CA 1466614667 -41.05 -42.10 -42.10 |
| 3781 |
294 1157541844T1845Q C N 1467114673 -117.52 -121.10 75.75 3.55 -63.80 117.35 15.15 |
| 3782 |
294 1845Q1845Q N CA 1467314674 64.04 139.70 -40.30 |
| 3783 |
295 1157591849E1850W C N 1470814710 56.77 58.80 26.70 1.28 -63.00 158.51 27.46 |
| 3784 |
295 1850W1850W N CA 1471014711 59.62 33.00 -44.20 |
| 3785 |
296 1157721862E1863W C N 1481214814 -60.41 -63.00 12.36 1.41 -71.30 165.08 12.78 |
| 3786 |
296 1863W1863W N CA 1481414815 -56.28 -44.20 139.00 |
| 3787 |
297 1157731863W1864R C N 1482614828 176.25 -125.20 58.64 2.27 -63.00 -147.49 36.67 |
| 3788 |
297 1864R1864R N CA 1482814829 144.03 140.60 -41.10 |
| 3789 |
298 1157741864R1865N C N 1483714839 -153.84 -119.90 36.28 1.19 -63.20 -168.16 29.06 |
| 3790 |
298 1865N1865N N CA 1483914840 149.83 137.00 -41.10 |
| 3791 |
299 1157751867M1868L C N 1486314865 -74.90 -70.70 4.51 0.35 -63.50 175.93 25.10 |
| 3792 |
299 1868L1868L N CA 1486514866 143.24 141.60 -41.20 |
| 3793 |
300 1157761868L1869G C N 1487114873 75.96 78.70 4.07 0.21 82.20 177.72 8.94 |
| 3794 |
300 1869G1869G N CA 1487314874 -169.11 -166.10 8.50 |
| 3795 |
301 1157771869G1870Q C N 1487514877 -76.18 -73.00 5.85 0.44 -63.80 176.53 25.32 |
| 3796 |
301 1870Q1870Q N CA 1487714878 135.79 140.70 -40.30 |
| 3797 |
302 1157781870Q1871S C N 1488414886 -126.02 -136.60 18.35 0.65 -64.10 -177.95 11.22 |
| 3798 |
302 1871S1871S N CA 1488614887 136.20 151.20 -35.00 |
| 3799 |
303 1157801872I1873R C N 1489814900 -139.55 -125.20 19.97 1.09 -63.00 -175.56 21.08 |
| 3800 |
303 1873R1873R N CA 1490014901 126.71 140.60 -41.10 |
| 3801 |
304 1157811873R1874R C N 1490914911 -158.19 -125.20 36.91 1.12 -63.00 -172.31 31.74 |
| 3802 |
304 1874R1874R N CA 1491114912 157.15 140.60 -41.10 |
| 3803 |
305 1157821874R1875F C N 1492014922 -89.26 -71.40 46.76 4.12 -63.20 144.16 18.34 |
| 3804 |
305 1875F1875F N CA 1492214923 97.49 140.70 -44.30 |
| 3805 |
306 1157831875F1876T C N 1493114933 -149.13 -124.80 37.48 1.18 -63.20 169.31 27.21 |
| 3806 |
306 1876T1876T N CA 1493314934 172.01 143.50 -42.10 |
| 3807 |
307 1157841876T1877T C N 1493814940 -79.31 -78.10 9.37 0.36 -63.20 159.63 21.54 |
| 3808 |
307 1877T1877T N CA 1494014941 159.09 149.80 -42.10 |
| 3809 |
308 1157851877T1878S C N 1494514947 -72.69 -72.40 1.69 0.09 -64.10 171.15 12.93 |
| 3810 |
308 1878S1878S N CA 1494714948 154.06 152.40 -35.00 |
| 3811 |
309 1157881880V1881R C N 1496514967 -119.71 -125.20 6.12 0.31 -63.00 -175.48 28.84 |
| 3812 |
309 1881R1881R N CA 1496714968 143.31 140.60 -41.10 |
| 3813 |
310 1157891881R1882R C N 1497614978 -79.92 -72.10 13.55 0.89 -63.00 166.79 23.69 |
| 3814 |
310 1882R1882R N CA 1497814979 152.97 141.90 -41.10 |
| 3815 |
311 1157901882R1883S C N 1498714989 -59.26 -64.10 22.30 1.40 -72.40 151.40 9.36 |
| 3816 |
311 1883S1883S N CA 1498914990 -56.77 -35.00 152.40 |
| 3817 |
312 1157941886E1887E C N 1502415026 87.06 54.60 101.40 10.36 -63.60 -126.22 39.11 |
| 3818 |
312 1887E1887E N CA 1502615027 138.46 42.40 -40.30 |
| 3819 |
313 1157951887E1888G C N 1503315035 48.47 78.70 30.63 1.42 82.20 173.01 10.05 |
| 3820 |
313 1888G1888G N CA 1503515036 -161.19 -166.10 8.50 |
| 3821 |
314 1158351927L1928K C N 1534915351 -152.22 -118.00 34.65 1.22 56.60 -175.38 23.38 |
| 3822 |
314 1928K1928K N CA 1535115352 144.57 139.10 38.60 |
| 3823 |
315 1158361930M1931S C N 1537415376 -120.70 -136.60 15.94 0.67 -64.10 -178.38 17.11 |
| 3824 |
315 1931S1931S N CA 1537615377 152.43 151.20 -35.00 |
| 3825 |
316 1158381932V1933L C N 1538715389 -108.88 -108.50 30.90 1.67 -63.50 161.89 25.27 |
| 3826 |
316 1933L1933L N CA 1538915390 163.40 132.50 -41.20 |
| 3827 |
317 1158391933L1934T C N 1539515397 -98.68 -78.10 31.46 1.10 -63.20 148.61 21.42 |
| 3828 |
317 1934T1934T N CA 1539715398 173.59 149.80 -42.10 |
| 3829 |
318 1158411935P1936L C N 1540915411 -131.11 -108.50 69.13 3.46 -63.50 138.58 23.41 |
| 3830 |
318 1936L1936L N CA 1541115412 -162.17 132.50 -41.20 |
| 3831 |
319 1158421936L1937L C N 1541715419 -110.66 -108.50 20.96 1.15 -63.50 159.96 20.05 |
| 3832 |
319 1937L1937L N CA 1541915420 111.65 132.50 -41.20 |
| 3833 |
320 1158431937L1938L C N 1542515427 -114.48 -108.50 6.03 0.28 -63.50 -178.22 22.87 |
| 3834 |
320 1938L1938L N CA 1542715428 133.28 132.50 -41.20 |
| 3835 |
321 1158441938L1939R C N 1543315435 -110.54 -125.20 15.99 0.80 -63.00 178.37 27.38 |
| 3836 |
321 1939R1939R N CA 1543515436 146.98 140.60 -41.10 |
| 3837 |
322 1158481942T1943G C N 1546315465 -58.49 -62.40 13.53 2.23 82.20 145.41 10.85 |
| 3838 |
322 1943G1943G N CA 1546515466 -28.25 -41.20 8.50 |
| 3839 |
323 1158491943G1944S C N 1546715469 -57.49 -64.10 16.98 1.06 -136.60 176.85 10.01 |
| 3840 |
323 1944S1944S N CA 1546915470 -50.63 -35.00 151.20 |
| 3841 |
324 1158501944S1945A C N 1547315475 -59.17 -62.50 8.95 1.35 -68.20 165.74 13.69 |
| 3842 |
324 1945A1945A N CA 1547515476 -49.20 -40.90 145.30 |
| 3843 |
325 1158511945A1946R C N 1547815480 -92.02 -72.10 44.76 3.81 -63.00 145.83 17.92 |
| 3844 |
325 1946R1946R N CA 1548015481 101.82 141.90 -41.10 |
| 3845 |
326 1158521946R1947R C N 1548915491 -130.15 -125.20 12.96 0.50 -63.00 179.37 28.84 |
| 3846 |
326 1947R1947R N CA 1549115492 152.58 140.60 -41.10 |
| 3847 |
327 1158541948L1949P C N 1550815510 -67.59 -58.70 13.30 1.77 -64.50 172.45 12.71 |
| 3848 |
327 1949P1949P N CA 1551015511 -40.38 -30.50 147.20 |
| 3849 |
328 1158561950V1951P C N 1552215524 -70.41 -58.70 12.08 1.36 -64.50 174.83 13.36 |
| 3850 |
328 1951P1951P N CA 1552415525 -27.53 -30.50 147.20 |
| 3851 |
329 1158571951P1952R C N 1552915531 -179.96 -125.20 55.11 2.38 -72.10 108.12 8.42 |
| 3852 |
329 1952R1952R N CA 1553115532 134.30 140.60 141.90 |
| 3853 |
330 1158661960P1961E C N 1560015602 150.26 -117.80 104.51 3.05 -63.60 -162.26 33.69 |
| 3854 |
330 1961E1961E N CA 1560215603 -173.51 136.80 -40.30 |
| 3855 |
331 1158671961E1962G C N 1560915611 83.57 82.20 13.69 0.73 -62.40 159.12 30.05 |
| 3856 |
331 1962G1962G N CA 1561115612 22.13 8.50 -41.20 |
| 3857 |
332 1158681962G1963K C N 1561315615 54.41 56.60 9.60 0.86 -62.90 136.64 23.85 |
| 3858 |
332 1963K1963K N CA 1561515616 29.25 38.60 -40.80 |
| 3859 |
333 1158691963K1964L C N 1562215624 -142.80 -108.50 55.34 2.55 -63.50 163.39 27.57 |
| 3860 |
333 1964L1964L N CA 1562415625 175.93 132.50 -41.20 |
| 3861 |
334 1158701964L1965G C N 1563015632 -60.73 -62.40 6.45 0.90 82.20 153.48 11.77 |
| 3862 |
334 1965G1965G N CA 1563215633 -47.43 -41.20 8.50 |
| 3863 |
335 1159011995R1996R C N 1587115873 56.71 57.30 5.77 0.34 -63.00 146.73 26.70 |
| 3864 |
335 1996R1996R N CA 1587315874 43.73 38.00 -41.10 |
| 3865 |
336 1159102006F2007S C N 1597515977 -130.60 -136.60 94.08 4.65 -64.10 113.77 8.05 |
| 3866 |
336 2007S2007S N CA 1597715978 57.31 151.20 -35.00 |
| 3867 |
337 1159172013I2014G C N 1603116033 -61.46 -62.40 0.94 0.17 82.20 151.99 11.56 |
| 3868 |
337 2014G2014G N CA 1603316034 -41.10 -41.20 8.50 |
| 3869 |
338 1159282024A2025G C N 1611716119 -62.76 -62.40 1.05 0.18 82.20 153.57 11.69 |
| 3870 |
338 2025G2025G N CA 1611916120 -42.19 -41.20 8.50 |
| 3871 |
339 1159312027L2028G C N 1613616138 -64.98 -62.40 3.59 0.67 82.20 156.16 11.90 |
| 3872 |
339 2028G2028G N CA 1613816139 -43.70 -41.20 8.50 |
| 3873 |
340 1159432039L2040G C N 1622316225 -140.97 -167.20 26.34 0.56 82.20 -142.93 16.26 |
| 3874 |
340 2040G2040G N CA 1622516226 177.02 174.60 8.50 |
| 3875 |
341 1159452041Q2042P C N 1623616238 -19.70 -58.70 68.55 4.16 -64.50 133.66 12.40 |
| 3876 |
341 2042P2042P N CA 1623816239 -86.87 -30.50 147.20 |
| 3877 |
342 1159492045L2046L C N 1626316265 67.15 60.20 15.59 0.54 -63.50 142.48 26.23 |
| 3878 |
342 2046L2046L N CA 1626516266 15.64 29.60 -41.20 |
| 3879 |
343 1159772073I2074G C N 1648816490 -71.25 -62.40 22.26 3.80 82.20 168.72 13.05 |
| 3880 |
343 2074G2074G N CA 1649016491 -61.63 -41.20 8.50 |
| 3881 |
344 1159782074G2075G C N 1649216494 -69.92 -62.40 7.54 1.37 82.20 160.20 12.15 |
| 3882 |
344 2075G2075G N CA 1649416495 -41.73 -41.20 8.50 |
| 3883 |
345 1159802076F2077G C N 1650716509 -63.87 -62.40 2.20 0.40 82.20 154.83 11.79 |
| 3884 |
345 2077G2077G N CA 1650916510 -42.83 -41.20 8.50 |
| 3885 |
346 1159882084M2085I C N 1657116573 60.84 -63.40 164.91 31.04 -63.40 164.91 31.04 |
| 3886 |
346 2085I2085I N CA 1657316574 64.83 -43.60 -43.60 |
| 3887 |
347 1159922088P2089D C N 1659516597 -87.83 -70.90 20.39 1.01 -63.30 160.22 21.33 |
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651 1178173937R3938G C N 3134431346 -120.08 -80.20 52.84 3.80 78.70 170.17 6.93 |
| 4496 |
651 3938G3938G N CA 3134631347 139.43 174.10 -166.10 |
| 4497 |
652 1178193939L3940T C N 3135631358 -79.78 -78.10 20.47 0.93 -63.20 172.30 21.04 |
| 4498 |
652 3940T3940T N CA 3135831359 129.40 149.80 -42.10 |
| 4499 |
653 1178233943A3944R C N 3137831380 -152.86 -63.00 91.05 15.88 -63.00 91.05 15.88 |
| 4500 |
653 3944R3944R N CA 3138031381 -55.79 -41.10 -41.10 |
| 4501 |
654 1178253945R3946L C N 3140031402 -70.83 -70.70 39.54 2.99 -63.50 137.85 19.57 |
| 4502 |
654 3946L3946L N CA 3140231403 -178.86 141.60 -41.20 |
| 4503 |
655 1178263946L3947P C N 3140831410 -72.14 -58.70 24.59 1.47 -64.50 157.30 12.15 |
| 4504 |
655 3947P3947P N CA 3141031411 -9.91 -30.50 147.20 |
| 4505 |
656 1178273947P3948V C N 3141531417 -62.25 -62.40 3.05 0.40 -125.40 -171.74 10.55 |
| 4506 |
656 3948V3948V N CA 3141731418 -39.35 -42.40 143.30 |
| 4507 |
657 1178293949P3950R C N 3142931431 43.49 57.30 38.50 1.86 -72.10 134.09 8.88 |
| 4508 |
657 3950R3950R N CA 3143131432 73.94 38.00 141.90 |
| 4509 |
658 1178363956L3957P C N 3148631488 -67.50 -58.70 17.87 1.05 -64.50 162.17 12.26 |
| 4510 |
658 3957P3957P N CA 3148831489 -14.94 -30.50 147.20 |
| 4511 |
659 1178393959E3960G C N 3150931511 86.00 82.20 4.98 0.39 -62.40 157.55 29.64 |
| 4512 |
659 3960G3960G N CA 3151131512 11.72 8.50 -41.20 |
| 4513 |
660 1178413961K3962L C N 3152231524 -108.06 -108.50 38.37 2.07 -63.50 142.48 17.79 |
| 4514 |
660 3962L3962L N CA 3152431525 94.13 132.50 -41.20 |
| 4515 |
661 1178433963G3964I C N 3153431536 -61.34 -63.40 2.82 0.53 -120.60 -178.10 8.26 |
| 4516 |
661 3964I3964I N CA 3153631537 -41.68 -43.60 130.30 |
| 4517 |
662 1178443964I3965M C N 3154231544 111.82 -125.60 144.61 4.29 -63.40 -157.12 29.52 |
| 4518 |
662 3965M3965M N CA 3154431545 -142.79 140.50 -40.50 |
| 4519 |
663 1178733993R3994R C N 3177131773 -57.04 -72.10 19.56 1.27 -63.00 170.63 23.45 |
| 4520 |
663 3994R3994R N CA 3177331774 129.42 141.90 -41.10 |
| 4521 |
|
| 4522 |
|
| 4523 |
report______> Distribution of short non-bonded contacts: |
| 4524 |
|
| 4525 |
|
| 4526 |
DISTANCE1: 0.00 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 |
| 4527 |
DISTANCE2: 2.10 2.20 2.30 2.40 2.50 2.60 2.70 2.80 2.90 3.00 3.10 3.20 3.30 3.40 3.50 |
| 4528 |
FREQUENCY: 0 0 0 0 10 290 402 2478 3299 4417 3808 4620 5824 6048 5636 |
| 4529 |
|
| 4530 |
|
| 4531 |
<< end of ENERGY. |
| 4532 |
|
| 4533 |
>> Summary of successfully produced models: |
| 4534 |
Filename molpdf |
| 4535 |
---------------------------------------- |
| 4536 |
9606.B99990001.pdb 20600.91211 |
| 4537 |
|
| 4538 |
|
| 4539 |
|
| 4540 |
|
| 4541 |
```python |
| 4542 |
r=m.residues[0] |
| 4543 |
``` |
| 4544 |
|
| 4545 |
|
| 4546 |
```python |
| 4547 |
r.code |
| 4548 |
``` |
| 4549 |
|
| 4550 |
|
| 4551 |
|
| 4552 |
|
| 4553 |
'I' |
| 4554 |
|
| 4555 |
|
| 4556 |
|
| 4557 |
|
| 4558 |
```python |
| 4559 |
|
| 4560 |
``` |