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59 lines
2.7 KiB
Plaintext
59 lines
2.7 KiB
Plaintext
data_pocket27_atm
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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 27:
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0 - Pocket Score : -0.0425
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1 - Drug Score : 0.0001
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2 - Number of alpha spheres : 17
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3 - Mean alpha-sphere radius : 3.8983
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4 - Mean alpha-sphere Solvent Acc. : 0.5210
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5 - Mean B-factor of pocket residues : 0.3129
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6 - Hydrophobicity Score : -21.2500
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7 - Polarity Score : 3
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8 - Amino Acid based volume Score : 3.7500
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9 - Pocket volume (Monte Carlo) : 231.2226
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10 -Pocket volume (convex hull) : 8.0231
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11 - Charge Score : -1
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12 - Local hydrophobic density Score : 8.0000
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13 - Number of apolar alpha sphere : 9
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14 - Proportion of apolar alpha sphere : 0.5294
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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 1256 C CA ? GLY Axp 171 ? 17.074 29.084 34.902 0.00 0 398 A
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ATOM 3772 C CB ? GLU Bxp 223 ? 20.899 28.443 38.451 0.00 0 450 B
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ATOM 3769 C CA ? GLU Bxp 223 ? 19.756 29.026 39.321 0.00 0 450 B
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ATOM 3800 O OE1 ? GLU Bxp 226 ? 14.870 27.408 38.360 -0.81 0 453 B
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ATOM 1258 O O ? GLY Axp 171 ? 17.211 27.237 33.384 0.00 0 398 A
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ATOM 3810 N NZ ? LYS Bxp 227 ? 18.871 22.046 40.724 0.00 0 454 B
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ATOM 3799 C CD ? GLU Bxp 226 ? 13.993 27.306 39.282 0.00 0 453 B
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ATOM 3798 C CG ? GLU Bxp 226 ? 14.425 27.213 40.755 0.00 0 453 B
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ATOM 3809 C CE ? LYS Bxp 227 ? 19.628 23.270 41.089 0.00 0 454 B
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ATOM 3774 C CD ? GLU Bxp 223 ? 21.775 28.184 36.070 0.00 0 450 B
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ATOM 3775 O OE1 ? GLU Bxp 223 ? 22.737 27.521 36.550 0.00 0 450 B
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ATOM 3771 O O ? GLU Bxp 223 ? 19.336 27.833 41.335 0.00 0 450 B
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ATOM 3797 C CB ? GLU Bxp 226 ? 15.576 28.210 41.069 0.00 0 453 B
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ATOM 3773 C CG ? GLU Bxp 223 ? 20.865 28.953 37.013 0.00 0 450 B
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ATOM 3808 C CD ? LYS Bxp 227 ? 19.254 23.527 42.569 0.00 0 454 B
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ATOM 3796 O O ? GLU Bxp 226 ? 15.035 26.681 43.850 0.00 0 453 B
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#
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