mirror of
https://github.com/Discngine/fpocket.git
synced 2026-06-04 11:54:21 +08:00
58 lines
2.6 KiB
Plaintext
58 lines
2.6 KiB
Plaintext
data_pocket17_atm
|
|
#
|
|
loop_
|
|
_struct.pdbx_descriptor
|
|
This is a mmcif format file writen by the programm fpocket.
|
|
It represents the atoms contacted by the voronoi vertices of the pocket.
|
|
|
|
Information about the pocket 17:
|
|
0 - Pocket Score : 0.0075
|
|
1 - Drug Score : 0.0002
|
|
2 - Number of alpha spheres : 19
|
|
3 - Mean alpha-sphere radius : 3.5999
|
|
4 - Mean alpha-sphere Solvent Acc. : 0.4164
|
|
5 - Mean B-factor of pocket residues : 0.1872
|
|
6 - Hydrophobicity Score : 12.0000
|
|
7 - Polarity Score : 6
|
|
8 - Amino Acid based volume Score : 4.0000
|
|
9 - Pocket volume (Monte Carlo) : 154.3036
|
|
10 -Pocket volume (convex hull) : 5.2942
|
|
11 - Charge Score : 0
|
|
12 - Local hydrophobic density Score : 0.0000
|
|
13 - Number of apolar alpha sphere : 1
|
|
14 - Proportion of apolar alpha sphere : 0.0526
|
|
#
|
|
loop_
|
|
_atom_site.group_PDB
|
|
_atom_site.id
|
|
_atom_site.type_symbol
|
|
_atom_site.label_atom_id
|
|
_atom_site.label_alt_id
|
|
_atom_site.label_comp_id
|
|
_atom_site.label_asym_id
|
|
_atom_site.label_seq_id
|
|
_atom_site.pdbx_PDB_ins_code
|
|
_atom_site.Cartn_x
|
|
_atom_site.Cartn_y
|
|
_atom_site.Cartn_z
|
|
_atom_site.occupancy
|
|
_atom_site.pdbx_formal_charge
|
|
_atom_site.auth_seq_id
|
|
_atom_site.auth_asym_id
|
|
ATOM 3171 O O ? GLY Bxp 145 ? 24.279 62.076 57.870 0.00 0 372 B
|
|
ATOM 2751 C CE1 ? TYR Bxp 93 ? 27.916 64.065 57.675 0.00 0 320 B
|
|
ATOM 3181 N N ? ASN Bxp 147 ? 24.353 63.017 61.460 -3.03 0 374 B
|
|
ATOM 3189 N N ? HIS Bxp 148 ? 23.808 60.293 60.791 0.00 0 375 B
|
|
ATOM 2872 O OE1 ? GLU Bxp 107 ? 31.484 58.761 62.681 -0.95 0 334 B
|
|
ATOM 2752 C CE2 ? TYR Bxp 93 ? 30.166 63.254 57.309 0.00 0 320 B
|
|
ATOM 2873 O OE2 ? GLU Bxp 107 ? 29.348 59.201 62.656 -7.90 0 334 B
|
|
ATOM 2754 O OH ? TYR Bxp 93 ? 29.703 64.823 59.044 0.00 0 320 B
|
|
ATOM 2753 C CZ ? TYR Bxp 93 ? 29.259 64.044 58.017 0.00 0 320 B
|
|
ATOM 2837 N N ? ASN Bxp 104 ? 33.994 55.404 60.098 -1.09 0 331 B
|
|
ATOM 2835 C CB ? CYS Bxp 103 ? 31.652 54.686 58.227 0.00 0 330 B
|
|
ATOM 2832 C CA ? CYS Bxp 103 ? 33.088 55.081 57.860 0.00 0 330 B
|
|
ATOM 3198 N NE2 ? HIS Bxp 148 ? 27.061 57.958 62.310 0.00 0 375 B
|
|
ATOM 2802 O OH ? TYR Bxp 99 ? 28.273 57.952 59.075 -7.50 0 326 B
|
|
ATOM 2799 C CE1 ? TYR Bxp 99 ? 29.022 58.408 56.848 0.00 0 326 B
|
|
#
|