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62 lines
3.0 KiB
Plaintext
62 lines
3.0 KiB
Plaintext
data_pocket12_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 12:
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0 - Pocket Score : 0.0380
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1 - Drug Score : 0.0004
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2 - Number of alpha spheres : 22
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3 - Mean alpha-sphere radius : 4.0091
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4 - Mean alpha-sphere Solvent Acc. : 0.5656
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5 - Mean B-factor of pocket residues : 0.1891
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6 - Hydrophobicity Score : 14.1667
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7 - Polarity Score : 7
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8 - Amino Acid based volume Score : 4.4167
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9 - Pocket volume (Monte Carlo) : 293.7227
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10 -Pocket volume (convex hull) : 19.5893
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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 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
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ATOM 3271 O OG ? SER Bxp 158 ? 19.353 51.914 34.201 -4.02 0 385 B
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ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
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ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
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ATOM 3383 C CE2 ? PHE Bxp 174 ? 15.221 45.900 34.664 0.00 0 401 B
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ATOM 3094 O O ? ARG Bxp 135 ? 14.784 48.309 40.445 -7.50 0 362 B
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ATOM 3097 C CD ? ARG Bxp 135 ? 10.822 49.558 37.921 0.00 0 362 B
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ATOM 3504 C CE2 ? PHE Bxp 189 ? 12.691 45.021 38.263 0.00 0 416 B
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ATOM 3368 O O ? LYS Bxp 173 ? 18.932 47.542 34.352 -3.62 0 400 B
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ATOM 3109 O OD2 ? ASP Bxp 136 ? 19.063 51.084 39.753 -0.40 0 363 B
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ATOM 3258 N N ? LEU Bxp 157 ? 20.869 54.873 37.697 0.00 0 384 B
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ATOM 3095 C CB ? ARG Bxp 135 ? 12.276 49.729 39.764 0.00 0 362 B
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ATOM 3084 O O ? HIS Bxp 134 ? 12.372 52.048 41.332 -1.07 0 361 B
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ATOM 3381 C CD2 ? PHE Bxp 174 ? 16.430 45.506 35.243 0.00 0 401 B
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ATOM 3270 C CB ? SER Bxp 158 ? 20.116 50.947 34.907 0.00 0 385 B
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ATOM 3326 C CE2 ? TYR Bxp 166 ? 21.152 49.314 38.053 0.00 0 393 B
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ATOM 3391 C CD ? PRO Bxp 175 ? 19.172 45.854 38.445 0.00 0 402 B
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ATOM 3106 C CB ? ASP Bxp 136 ? 17.005 50.806 40.933 0.00 0 363 B
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ATOM 3107 C CG ? ASP Bxp 136 ? 18.465 50.434 40.626 0.00 0 363 B
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#
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