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62 lines
3.0 KiB
Plaintext
62 lines
3.0 KiB
Plaintext
data_pocket49_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 49:
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0 - Pocket Score : -0.1014
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1 - Drug Score : 0.0005
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2 - Number of alpha spheres : 21
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3 - Mean alpha-sphere radius : 4.1652
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4 - Mean alpha-sphere Solvent Acc. : 0.6406
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5 - Mean B-factor of pocket residues : 0.1672
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6 - Hydrophobicity Score : 16.1000
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7 - Polarity Score : 7
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8 - Amino Acid based volume Score : 4.1000
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9 - Pocket volume (Monte Carlo) : 284.3889
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10 -Pocket volume (convex hull) : 9.8613
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11 - Charge Score : 0
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12 - Local hydrophobic density Score : 9.0000
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13 - Number of apolar alpha sphere : 10
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14 - Proportion of apolar alpha sphere : 0.4762
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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 5034 O OH ? TYR Cxp 115 ? 58.344 55.157 34.164 0.00 0 342 C
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ATOM 4672 N ND2 ? ASN Cxp 70 ? 57.355 58.362 28.976 -1.51 0 297 C
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ATOM 4662 C CB ? PRO Cxp 69 ? 60.450 61.969 29.102 0.00 0 296 C
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ATOM 5304 C CD1 ? LEU Cxp 149 ? 60.517 55.841 29.996 0.00 0 376 C
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ATOM 5054 C CG2 ? THR Cxp 118 ? 50.753 58.830 33.830 0.00 0 345 C
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ATOM 6221 O OE2 ? GLU Cxp 267 ? 52.076 62.217 36.301 0.00 0 494 C
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ATOM 4671 O OD1 ? ASN Cxp 70 ? 56.558 60.443 29.009 -2.95 0 297 C
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ATOM 5083 O OG ? SER Cxp 122 ? 53.863 62.829 29.598 -1.88 0 349 C
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ATOM 5062 O OE1 ? GLN Cxp 119 ? 57.260 55.570 30.506 0.00 0 346 C
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ATOM 5082 C CB ? SER Cxp 122 ? 52.804 61.909 29.576 0.00 0 349 C
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ATOM 5056 C CA ? GLN Cxp 119 ? 53.373 57.737 29.841 0.00 0 346 C
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ATOM 6190 C CE1 ? HIS Cxp 263 ? 50.909 62.392 32.500 0.00 0 490 C
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ATOM 5060 C CG ? GLN Cxp 119 ? 55.079 56.302 31.129 0.00 0 346 C
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ATOM 5031 C CE1 ? TYR Cxp 115 ? 56.013 55.650 34.641 0.00 0 342 C
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ATOM 6246 C CE2 ? PHE Cxp 270 ? 53.034 56.148 37.807 0.00 0 497 C
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ATOM 5029 C CD1 ? TYR Cxp 115 ? 54.651 55.066 34.834 0.00 0 342 C
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ATOM 6244 C CD2 ? PHE Cxp 270 ? 51.777 56.759 37.716 0.00 0 497 C
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ATOM 5055 N N ? GLN Cxp 119 ? 52.290 57.266 30.681 0.00 0 346 C
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ATOM 5051 O O ? THR Cxp 118 ? 51.101 59.170 30.426 0.00 0 345 C
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#
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