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59 lines
2.7 KiB
Plaintext
59 lines
2.7 KiB
Plaintext
data_pocket47_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 47:
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0 - Pocket Score : -0.0975
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1 - Drug Score : 0.0001
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2 - Number of alpha spheres : 22
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3 - Mean alpha-sphere radius : 4.1108
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4 - Mean alpha-sphere Solvent Acc. : 0.5640
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5 - Mean B-factor of pocket residues : 0.1636
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6 - Hydrophobicity Score : 16.8333
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7 - Polarity Score : 6
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8 - Amino Acid based volume Score : 6.1667
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9 - Pocket volume (Monte Carlo) : 231.1839
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10 -Pocket volume (convex hull) : 5.7464
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11 - Charge Score : 1
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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 : 0.0909
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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 8180 N N ? TRP Dxp 251 ? 28.739 15.556 41.119 -4.37 0 478 D
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ATOM 8178 O OE1 ? GLN Dxp 250 ? 27.483 14.463 37.031 -1.21 0 477 D
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ATOM 8019 N NH2 ? ARG Dxp 230 ? 28.652 19.180 41.632 0.00 0 457 D
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ATOM 8172 C CA ? GLN Dxp 250 ? 30.091 15.426 39.094 0.00 0 477 D
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ATOM 8179 N NE2 ? GLN Dxp 250 ? 28.626 15.773 35.556 0.00 0 477 D
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ATOM 8160 O O ? TRP Dxp 249 ? 30.795 17.904 40.024 0.00 0 476 D
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ATOM 8016 N NE ? ARG Dxp 230 ? 29.923 20.631 40.375 -1.09 0 457 D
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ATOM 8144 N NH1 ? ARG Dxp 246 ? 28.330 22.273 34.849 0.00 0 473 D
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ATOM 8017 C CZ ? ARG Dxp 230 ? 29.005 20.440 41.332 0.00 0 457 D
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ATOM 8014 C CG ? ARG Dxp 230 ? 29.589 22.666 38.965 0.00 0 457 D
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ATOM 8138 O O ? ARG Dxp 246 ? 31.809 17.734 36.185 -1.07 0 473 D
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ATOM 7995 O OD1 ? ASP Dxp 228 ? 23.937 20.166 41.574 0.00 0 455 D
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ATOM 8184 C CB ? TRP Dxp 251 ? 27.124 15.802 42.940 0.00 0 478 D
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ATOM 7993 C CB ? ASP Dxp 228 ? 23.909 22.355 40.719 0.00 0 455 D
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ATOM 7994 C CG ? ASP Dxp 228 ? 23.230 21.073 41.099 0.00 0 455 D
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ATOM 7992 O O ? ASP Dxp 228 ? 25.989 24.005 39.797 -2.14 0 455 D
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#
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