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61 lines
2.9 KiB
Plaintext
61 lines
2.9 KiB
Plaintext
data_pocket37_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 37:
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0 - Pocket Score : -0.0770
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1 - Drug Score : 0.0006
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2 - Number of alpha spheres : 25
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3 - Mean alpha-sphere radius : 3.7597
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4 - Mean alpha-sphere Solvent Acc. : 0.4770
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5 - Mean B-factor of pocket residues : 0.2095
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6 - Hydrophobicity Score : 5.1250
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7 - Polarity Score : 6
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8 - Amino Acid based volume Score : 4.8750
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9 - Pocket volume (Monte Carlo) : 239.4655
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10 -Pocket volume (convex hull) : 11.9595
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11 - Charge Score : -2
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12 - Local hydrophobic density Score : 12.0000
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13 - Number of apolar alpha sphere : 13
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14 - Proportion of apolar alpha sphere : 0.5200
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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 1380 O OH ? TYR Axp 186 ? 9.044 45.902 24.895 0.00 0 413 A
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ATOM 1912 C CZ2 ? TRP Axp 251 ? 12.981 45.897 19.507 0.00 0 478 A
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ATOM 1670 O OH ? TYR Axp 222 ? 13.311 44.900 22.966 -3.21 0 449 A
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ATOM 1377 C CE1 ? TYR Axp 186 ? 8.719 43.625 24.184 0.00 0 413 A
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ATOM 1916 C CA ? ASN Axp 252 ? 7.616 43.585 14.588 0.00 0 479 A
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ATOM 1907 C CD1 ? TRP Axp 251 ? 10.581 46.580 16.890 0.00 0 478 A
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ATOM 1919 C CB ? ASN Axp 252 ? 6.603 44.693 14.189 0.00 0 479 A
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ATOM 1922 N ND2 ? ASN Axp 252 ? 4.934 43.645 15.753 0.00 0 479 A
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ATOM 1929 C CD ? PRO Axp 253 ? 6.822 41.521 16.535 0.00 0 480 A
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ATOM 1904 O O ? TRP Axp 251 ? 10.010 42.943 15.867 -2.14 0 478 A
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ATOM 1920 C CG ? ASN Axp 252 ? 5.132 44.445 14.708 0.00 0 479 A
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ATOM 1342 C CA ? GLU Axp 182 ? 10.202 40.012 21.581 0.00 0 409 A
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ATOM 1341 N N ? GLU Axp 182 ? 11.384 40.036 20.693 0.00 0 409 A
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ATOM 1910 C CE2 ? TRP Axp 251 ? 12.201 46.076 18.371 0.00 0 478 A
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ATOM 1345 C CB ? GLU Axp 182 ? 8.847 40.008 20.806 0.00 0 409 A
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ATOM 1909 N NE1 ? TRP Axp 251 ? 10.978 46.673 18.232 0.00 0 478 A
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ATOM 1338 C CB ? PRO Axp 181 ? 13.549 41.822 19.415 0.00 0 408 A
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ATOM 1704 O OE2 ? GLU Axp 226 ? 13.795 49.067 21.782 -0.14 0 453 A
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#
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