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57 lines
2.6 KiB
Plaintext
57 lines
2.6 KiB
Plaintext
data_pocket25_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 25:
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0 - Pocket Score : -0.0372
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1 - Drug Score : 0.0001
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2 - Number of alpha spheres : 15
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3 - Mean alpha-sphere radius : 4.0910
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4 - Mean alpha-sphere Solvent Acc. : 0.5844
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5 - Mean B-factor of pocket residues : 0.6654
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6 - Hydrophobicity Score : 5.1667
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7 - Polarity Score : 5
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8 - Amino Acid based volume Score : 5.0000
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9 - Pocket volume (Monte Carlo) : 272.5095
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10 -Pocket volume (convex hull) : 4.5972
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11 - Charge Score : -2
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12 - Local hydrophobic density Score : 1.0000
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13 - Number of apolar alpha sphere : 2
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14 - Proportion of apolar alpha sphere : 0.1333
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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 6291 O O ? GLU Dxp 9 ? 72.604 3.890 48.729 0.00 0 236 D
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ATOM 6300 O O ? MET Dxp 10 ? 74.107 7.374 51.316 -2.14 0 237 D
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ATOM 6293 C CG ? GLU Dxp 9 ? 71.423 4.039 52.375 0.00 0 236 D
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ATOM 6312 O OE1 ? GLU Dxp 11 ? 77.808 6.551 52.358 0.00 0 238 D
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ATOM 6299 C C ? MET Dxp 10 ? 74.371 7.293 50.096 0.00 0 237 D
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ATOM 6305 N N ? GLU Dxp 11 ? 75.439 7.869 49.548 -2.19 0 238 D
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ATOM 6309 C CB ? GLU Dxp 11 ? 77.861 8.128 49.916 0.00 0 238 D
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ATOM 6510 C CE ? LYS Dxp 36 ? 78.782 6.894 42.671 0.00 0 263 D
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ATOM 6511 N NZ ? LYS Dxp 36 ? 78.219 5.612 42.198 0.00 0 263 D
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ATOM 6301 C CB ? MET Dxp 10 ? 73.225 7.186 47.771 0.00 0 237 D
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ATOM 6335 O OD2 ? ASP Dxp 14 ? 78.726 9.496 45.541 -2.55 0 241 D
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ATOM 6298 C CA ? MET Dxp 10 ? 73.486 6.472 49.131 0.00 0 237 D
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ATOM 6491 C CZ2 ? TRP Dxp 34 ? 73.535 8.757 43.118 0.00 0 261 D
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ATOM 6488 N NE1 ? TRP Dxp 34 ? 75.151 10.418 44.105 -1.09 0 261 D
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#
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