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59 lines
2.7 KiB
Plaintext
59 lines
2.7 KiB
Plaintext
data_pocket54_atm
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#
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loop_
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_struct.pdbx_descriptor
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This is a mmcif format file writen by the programm fpocket.
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It represents the atoms contacted by the voronoi vertices of the pocket.
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Information about the pocket 54:
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0 - Pocket Score : -0.1406
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1 - Drug Score : 0.0001
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2 - Number of alpha spheres : 18
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3 - Mean alpha-sphere radius : 3.6381
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4 - Mean alpha-sphere Solvent Acc. : 0.4447
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5 - Mean B-factor of pocket residues : 0.1370
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6 - Hydrophobicity Score : 6.2857
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7 - Polarity Score : 6
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8 - Amino Acid based volume Score : 4.2857
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9 - Pocket volume (Monte Carlo) : 213.0007
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10 -Pocket volume (convex hull) : 11.7342
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11 - Charge Score : -1
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12 - Local hydrophobic density Score : 0.0000
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13 - Number of apolar alpha sphere : 0
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14 - Proportion of apolar alpha sphere : 0.0000
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#
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loop_
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_atom_site.group_PDB
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_atom_site.id
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_atom_site.type_symbol
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_atom_site.label_atom_id
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_atom_site.label_alt_id
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_atom_site.label_comp_id
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_atom_site.label_asym_id
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_atom_site.label_seq_id
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_atom_site.pdbx_PDB_ins_code
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_atom_site.Cartn_x
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_atom_site.Cartn_y
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_atom_site.Cartn_z
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_atom_site.occupancy
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_atom_site.pdbx_formal_charge
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_atom_site.auth_seq_id
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_atom_site.auth_asym_id
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ATOM 4853 O OH ? TYR Cxp 93 ? 65.288 44.192 30.327 0.00 0 320 C
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ATOM 5280 N N ? ASN Cxp 147 ? 62.794 49.120 32.794 -6.56 0 374 C
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ATOM 5286 O OD1 ? ASN Cxp 147 ? 63.906 48.862 35.908 0.00 0 374 C
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ATOM 5276 C CG ? GLU Cxp 146 ? 66.350 48.671 31.510 0.00 0 373 C
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ATOM 4850 C CE1 ? TYR Cxp 93 ? 64.392 45.906 28.916 0.00 0 320 C
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ATOM 4852 C CZ ? TYR Cxp 93 ? 64.431 44.585 29.299 0.00 0 320 C
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ATOM 4901 O OH ? TYR Cxp 99 ? 58.350 45.003 30.551 -2.14 0 326 C
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ATOM 5295 C CD2 ? HIS Cxp 148 ? 57.864 46.895 32.785 0.00 0 375 C
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ATOM 5288 N N ? HIS Cxp 148 ? 59.984 49.406 32.269 -1.09 0 375 C
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ATOM 5270 O O ? GLY Cxp 145 ? 62.038 48.977 29.025 -1.07 0 372 C
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ATOM 5297 N NE2 ? HIS Cxp 148 ? 58.149 45.981 33.772 -1.09 0 375 C
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ATOM 4972 O OE2 ? GLU Cxp 107 ? 59.572 43.260 34.007 -5.76 0 334 C
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ATOM 5281 C CA ? ASN Cxp 147 ? 61.843 49.485 33.866 0.00 0 374 C
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ATOM 5296 C CE1 ? HIS Cxp 148 ? 58.245 46.613 34.933 0.00 0 375 C
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ATOM 4971 O OE1 ? GLU Cxp 107 ? 59.395 41.103 34.349 0.00 0 334 C
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ATOM 4851 C CE2 ? TYR Cxp 93 ? 63.623 43.640 28.650 0.00 0 320 C
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#
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