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https://github.com/Discngine/fpocket.git
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75 lines
4.1 KiB
Plaintext
75 lines
4.1 KiB
Plaintext
data_pocket19_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 19:
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0 - Pocket Score : 0.0000
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1 - Drug Score : 0.0491
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2 - Number of alpha spheres : 40
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3 - Mean alpha-sphere radius : 3.9057
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4 - Mean alpha-sphere Solvent Acc. : 0.5724
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5 - Mean B-factor of pocket residues : 0.2564
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6 - Hydrophobicity Score : 62.1111
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7 - Polarity Score : 3
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8 - Amino Acid based volume Score : 4.3333
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9 - Pocket volume (Monte Carlo) : 420.3820
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10 -Pocket volume (convex hull) : 67.6357
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11 - Charge Score : 1
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12 - Local hydrophobic density Score : 28.1176
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13 - Number of apolar alpha sphere : 34
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14 - Proportion of apolar alpha sphere : 0.8500
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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 7944 C CZ ? TYR Dxp 222 ? 28.663 18.750 51.374 0.00 0 449 D
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ATOM 7943 C CE2 ? TYR Dxp 222 ? 27.884 19.861 51.731 0.00 0 449 D
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ATOM 7945 O OH ? TYR Dxp 222 ? 28.142 17.449 51.358 -4.29 0 449 D
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ATOM 7647 C CB ? ALA Dxp 185 ? 30.355 15.757 53.617 0.00 0 412 D
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ATOM 7644 C CA ? ALA Dxp 185 ? 31.641 16.003 54.405 0.00 0 412 D
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ATOM 7942 C CE1 ? TYR Dxp 222 ? 29.998 18.906 51.064 0.00 0 449 D
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ATOM 7940 C CD1 ? TYR Dxp 222 ? 30.563 20.141 51.099 0.00 0 449 D
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ATOM 7941 C CD2 ? TYR Dxp 222 ? 28.465 21.119 51.770 0.00 0 449 D
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ATOM 7577 C CD1 ? ILE Dxp 176 ? 37.672 25.382 53.690 0.00 0 403 D
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ATOM 7576 C CG2 ? ILE Dxp 176 ? 36.592 24.562 50.949 0.00 0 403 D
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ATOM 7575 C CG1 ? ILE Dxp 176 ? 38.212 24.231 52.898 0.00 0 403 D
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ATOM 7642 C CD2 ? LEU Dxp 184 ? 36.369 20.233 52.078 0.00 0 411 D
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ATOM 7641 C CD1 ? LEU Dxp 184 ? 34.448 20.808 50.650 0.00 0 411 D
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ATOM 7938 C CB ? TYR Dxp 222 ? 30.486 22.638 51.402 0.00 0 449 D
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ATOM 7934 N N ? TYR Dxp 222 ? 31.202 24.455 49.938 -1.09 0 449 D
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ATOM 7907 O O ? LEU Dxp 218 ? 34.008 27.525 52.271 -0.40 0 445 D
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ATOM 7639 C CB ? LEU Dxp 184 ? 34.244 18.838 52.215 0.00 0 411 D
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ATOM 7939 C CG ? TYR Dxp 222 ? 29.832 21.273 51.448 0.00 0 449 D
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ATOM 7560 C CE1 ? PHE Dxp 174 ? 39.595 17.433 56.140 0.00 0 401 D
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ATOM 7638 O O ? LEU Dxp 184 ? 33.870 17.251 55.188 0.00 0 411 D
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ATOM 7525 N ND1 ? HIS Dxp 169 ? 36.365 20.155 60.429 -1.93 0 396 D
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ATOM 7558 C CD1 ? PHE Dxp 174 ? 39.696 18.611 55.390 0.00 0 401 D
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ATOM 7524 C CG ? HIS Dxp 169 ? 36.743 21.442 60.097 0.00 0 396 D
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ATOM 7527 C CE1 ? HIS Dxp 169 ? 35.170 20.180 60.996 0.00 0 396 D
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ATOM 7528 N NE2 ? HIS Dxp 169 ? 34.778 21.438 61.089 0.00 0 396 D
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ATOM 7526 C CD2 ? HIS Dxp 169 ? 35.750 22.249 60.547 0.00 0 396 D
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ATOM 7637 C C ? LEU Dxp 184 ? 33.727 17.072 53.991 0.00 0 411 D
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ATOM 7523 C CB ? HIS Dxp 169 ? 38.074 21.770 59.468 0.00 0 396 D
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ATOM 7556 C CB ? PHE Dxp 174 ? 40.965 20.182 53.857 0.00 0 401 D
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ATOM 7513 C CG2 ? THR Dxp 167 ? 39.795 26.405 56.782 0.00 0 394 D
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ATOM 7510 O O ? THR Dxp 167 ? 41.927 23.289 56.784 0.00 0 394 D
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ATOM 7517 O O ? ALA Dxp 168 ? 40.187 24.764 60.121 -3.35 0 395 D
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#
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