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pub_soft:master pub_soft:fix_overflow pub_soft:issue-151 pub_soft:issue-155 pub_soft:ms-4.2 pub_soft:readme_update pub_soft:PeyratG-patch-1 pub_soft:issue-129 pub_soft:issue-127 pub_soft:fixmmcifwriting pub_soft:issue-107 pub_soft:issue-119 pub_soft:issue-80 pub_soft:issue-105 pub_soft:107 pub_soft:issue-113 pub_soft:mypocket pub_soft:snyk-fix-dbce557dc3203612912468dc885a9eb5 pub_soft:snyk-fix-a8ad9ed880df647340b9e048d9b8bb75 pub_soft:mmcif pub_soft:peptide pub_soft:explicit-pocket pub_soft:testToDelete pub_soft:docker pub_soft:compare pub_soft:testing pub_soft:dev-13 pub_soft:desmond
pub_soft:4.2.3 pub_soft:4.2.2 pub_soft:4.2.1 pub_soft:4.2 pub_soft:4.1.5 pub_soft:4.1.4 pub_soft:4.1.3 pub_soft:4.1.2 pub_soft:4.1.1 pub_soft:4.1 pub_soft:4.0.3 pub_soft:4.0.2 pub_soft:4.0.1 pub_soft:4.0.0 pub_soft:3.1.4.2 pub_soft:3.1.4.1 pub_soft:3.1.4 pub_soft:3.1.3 pub_soft:3.1.2 pub_soft:3.1.1 pub_soft:3.1
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compare: pub_soft:fixmmcifwriting
Branches Tags
pub_soft:master pub_soft:fix_overflow pub_soft:issue-151 pub_soft:issue-155 pub_soft:ms-4.2 pub_soft:readme_update pub_soft:PeyratG-patch-1 pub_soft:issue-129 pub_soft:issue-127 pub_soft:fixmmcifwriting pub_soft:issue-107 pub_soft:issue-119 pub_soft:issue-80 pub_soft:issue-105 pub_soft:107 pub_soft:issue-113 pub_soft:mypocket pub_soft:snyk-fix-dbce557dc3203612912468dc885a9eb5 pub_soft:snyk-fix-a8ad9ed880df647340b9e048d9b8bb75 pub_soft:mmcif pub_soft:peptide pub_soft:explicit-pocket pub_soft:testToDelete pub_soft:docker pub_soft:compare pub_soft:testing pub_soft:dev-13 pub_soft:desmond
pub_soft:4.2.3 pub_soft:4.2.2 pub_soft:4.2.1 pub_soft:4.2 pub_soft:4.1.5 pub_soft:4.1.4 pub_soft:4.1.3 pub_soft:4.1.2 pub_soft:4.1.1 pub_soft:4.1 pub_soft:4.0.3 pub_soft:4.0.2 pub_soft:4.0.1 pub_soft:4.0.0 pub_soft:3.1.4.2 pub_soft:3.1.4.1 pub_soft:3.1.4 pub_soft:3.1.3 pub_soft:3.1.2 pub_soft:3.1.1 pub_soft:3.1

4 Commits
issue-107 ... fixmmcifwr

Author SHA1 Message Date
pschmidtke
11cff11a1e update of auth chain output for 3vi4 2024-01-11 13:58:08 +01:00
pschmidtke
a206c797a4 copying auth chain name to chain in fpocket 2024-01-11 13:52:48 +01:00
pschmidtke
79e16f8b15 sample structure with long chain names 2024-01-11 13:52:24 +01:00
Peter Schmidtke
96a6ed30ed Merge pull request #125 from Discngine/issue-107 
Issue 107 adapting to long chain & residue names & molfile fixes
 2024-01-11 13:35:35 +01:00
484 changed files with 23083 additions and 9121 deletions
Expand all files Collapse all files

13962
data/sample/7z9t.cif Normal file
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14
src/read_mmcif.c
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@@ -313,7 +313,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
strcpy(atom->name, at_in[i].type);
atom->pdb_aloc = at_in[i].altloc[0];
strcpy(atom->res_name, at_in[i].resname);
strncpy(atom->chain, at_in[i].chain, 2);
strcpy(atom->chain, at_in[i].chain_auth);
atom->res_id = at_in[i].resid;
atom->pdb_insert = at_in[i].insertion[0];
atom->x = ts_in.coords[(3 * i)];
@@ -350,7 +350,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
strcpy(atom->name, at_in[i].type);
atom->pdb_aloc = at_in[i].altloc[0];
strcpy(atom->res_name, at_in[i].resname);
strncpy(atom->chain, at_in[i].chain, 2);
strcpy(atom->chain, at_in[i].chain_auth);
atom->res_id = at_in[i].resid;
atom->pdb_insert = at_in[i].insertion[0];
atom->x = ts_in.coords[(3 * i)];
@@ -395,7 +395,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
atom->pdb_aloc = at_in[i].altloc[0];
strcpy(atom->res_name, at_in[i].resname);
strncpy(atom->chain, at_in[i].chain, 2);
strcpy(atom->chain, at_in[i].chain_auth);
atom->res_id = at_in[i].resid;
atom->pdb_insert = at_in[i].insertion[0];
@@ -465,7 +465,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
strcpy(atom->name, at_in[i].type);
atom->pdb_aloc = at_in[i].altloc[0];
strcpy(atom->res_name, at_in[i].resname);
strncpy(atom->chain, at_in[i].chain, 2);
strcpy(atom->chain, at_in[i].chain_auth);
atom->res_id = at_in[i].resid;
atom->pdb_insert = at_in[i].insertion[0];
atom->x = ts_in.coords[(3 * i)];
@@ -502,7 +502,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
strcpy(atom->name, at_in[i].type);
atom->pdb_aloc = at_in[i].altloc[0];
strcpy(atom->res_name, at_in[i].resname);
strncpy(atom->chain, at_in[i].chain, 2);
strcpy(atom->chain, at_in[i].chain_auth);
atom->res_id = at_in[i].resid;
atom->pdb_insert = at_in[i].insertion[0];
atom->x = ts_in.coords[(3 * i)];
@@ -540,7 +540,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
strcpy(atom->name, at_in[i].type);
atom->pdb_aloc = at_in[i].altloc[0];
strcpy(atom->res_name, at_in[i].resname);
strncpy(atom->chain, at_in[i].chain, 2);
strcpy(atom->chain, at_in[i].chain_auth);
atom->res_id = at_in[i].resid;
atom->pdb_insert = at_in[i].insertion[0];
atom->x = ts_in.coords[(3 * i)];
@@ -578,7 +578,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
strcpy(atom->name, at_in[i].type);
atom->pdb_aloc = at_in[i].altloc[0];
strcpy(atom->res_name, at_in[i].resname);
strncpy(atom->chain, at_in[i].chain, 2);
strcpy(atom->chain, at_in[i].chain_auth);
atom->res_id = at_in[i].resid;
atom->pdb_insert = at_in[i].insertion[0];
atom->x = ts_in.coords[(3 * i)];

474
tests/reference_output/3VI4_out/3VI4_info.txt
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13516
tests/reference_output/3VI4_out/3VI4_out.cif
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File diff suppressed because it is too large Load Diff

2
tests/reference_output/3VI4_out/pockets/pocket100_atm.cif
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@@ -15,7 +15,7 @@ Information about the pocket 100:
6 - Hydrophobicity Score : -9.1111
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 3.7778
9 - Pocket volume (Monte Carlo) : 311.2629
9 - Pocket volume (Monte Carlo) : 310.5818
10 -Pocket volume (convex hull) : 23.0368
11 - Charge Score : 1
12 - Local hydrophobic density Score : 12.0000

2
tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4798
HEADER 6 - Hydrophobicity Score : -9.1111
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.7778
HEADER 9 - Real volume (approximation) : 311.2629
HEADER 9 - Real volume (approximation) : 310.5818
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 12.0000
HEADER 12 - Number of apolar alpha sphere : 13

28
tests/reference_output/3VI4_out/pockets/pocket101_atm.cif
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@@ -15,7 +15,7 @@ Information about the pocket 101:
6 - Hydrophobicity Score : 1.5455
7 - Polarity Score : 8
8 - Amino Acid based volume Score : 3.8182
9 - Pocket volume (Monte Carlo) : 437.7543
9 - Pocket volume (Monte Carlo) : 435.1609
10 -Pocket volume (convex hull) : 50.2388
11 - Charge Score : 0
12 - Local hydrophobic density Score : 3.0000
@@ -39,27 +39,27 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 17677 O O . THR F . 30 ? -52.637 -33.822 -4.105 -0.40 0 F
ATOM 17881 C CA . GLY F . 54 ? -52.321 -29.162 -1.309 0.00 0 F
ATOM 17884 N N . SER F . 55 ? -54.587 -28.344 -1.337 0.00 0 F
ATOM 17872 C CD2 . LEU F . 52 ? -57.139 -32.118 -3.703 0.00 0 F
ATOM 17870 C CG . LEU F . 52 ? -56.402 -32.713 -2.512 0.00 0 F
ATOM 17680 C CG2 . THR F . 30 ? -49.551 -31.699 -2.081 0.00 0 F
ATOM 17678 C CB . THR F . 30 ? -50.220 -32.477 -3.191 0.00 0 F
ATOM 17679 O OG1 . THR F . 30 ? -49.279 -32.680 -4.239 -1.88 0 F
ATOM 17677 O O . THR H . 30 ? -52.637 -33.822 -4.105 -0.40 0 H
ATOM 17881 C CA . GLY H . 54 ? -52.321 -29.162 -1.309 0.00 0 H
ATOM 17884 N N . SER H . 55 ? -54.587 -28.344 -1.337 0.00 0 H
ATOM 17872 C CD2 . LEU H . 52 ? -57.139 -32.118 -3.703 0.00 0 H
ATOM 17870 C CG . LEU H . 52 ? -56.402 -32.713 -2.512 0.00 0 H
ATOM 17680 C CG2 . THR H . 30 ? -49.551 -31.699 -2.081 0.00 0 H
ATOM 17678 C CB . THR H . 30 ? -50.220 -32.477 -3.191 0.00 0 H
ATOM 17679 O OG1 . THR H . 30 ? -49.279 -32.680 -4.239 -1.88 0 H
ATOM 13194 N NZ . LYS D . 116 ? -55.107 -29.089 -9.088 -2.35 0 D
ATOM 17888 C CB . SER F . 55 ? -56.852 -27.995 -2.041 0.00 0 F
ATOM 17903 C CE2 . TYR F . 57 ? -59.740 -28.055 -4.247 0.00 0 F
ATOM 17888 C CB . SER H . 55 ? -56.852 -27.995 -2.041 0.00 0 H
ATOM 17903 C CE2 . TYR H . 57 ? -59.740 -28.055 -4.247 0.00 0 H
ATOM 15419 O OE2 . GLU D . 403 ? -54.096 -26.103 -9.993 0.00 0 D
ATOM 17885 C CA . SER F . 55 ? -55.671 -27.386 -1.310 0.00 0 F
ATOM 17885 C CA . SER H . 55 ? -55.671 -27.386 -1.310 0.00 0 H
ATOM 12875 N N . ARG D . 78 ? -60.377 -30.303 -7.599 0.00 0 D
ATOM 15402 O O . GLY D . 401 ? -52.580 -30.729 -9.617 0.00 0 D
ATOM 17882 C C . GLY F . 54 ? -53.320 -28.034 -1.091 0.00 0 F
ATOM 17882 C C . GLY H . 54 ? -53.320 -28.034 -1.091 0.00 0 H
ATOM 15416 C CG . GLU D . 403 ? -52.230 -27.156 -11.039 0.00 0 D
ATOM 12884 N NH1 . ARG D . 78 ? -55.708 -34.552 -6.275 -2.19 0 D
ATOM 15400 C CA . GLY D . 401 ? -53.294 -32.992 -9.696 0.00 0 D
ATOM 15401 C C . GLY D . 401 ? -52.253 -31.906 -9.782 0.00 0 D
ATOM 17905 O OH . TYR F . 57 ? -60.080 -25.871 -5.220 0.00 0 F
ATOM 17905 O OH . TYR H . 57 ? -60.080 -25.871 -5.220 0.00 0 H
ATOM 12871 C CB . ASN D . 77 ? -60.289 -27.204 -8.363 0.00 0 D
ATOM 12881 C CD . ARG D . 78 ? -57.822 -33.318 -7.660 0.00 0 D
ATOM 15409 O OD1 . ASP D . 402 ? -48.489 -32.553 -8.164 -1.88 0 D

2
tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr
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@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0836
HEADER 6 - Hydrophobicity Score : 1.5455
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 3.8182
HEADER 9 - Real volume (approximation) : 437.7543
HEADER 9 - Real volume (approximation) : 435.1609
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4

2
tests/reference_output/3VI4_out/pockets/pocket102_atm.cif
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@@ -15,7 +15,7 @@ Information about the pocket 102:
6 - Hydrophobicity Score : 4.3333
7 - Polarity Score : 9
8 - Amino Acid based volume Score : 4.7500
9 - Pocket volume (Monte Carlo) : 511.1440
9 - Pocket volume (Monte Carlo) : 512.9062
10 -Pocket volume (convex hull) : 46.7281
11 - Charge Score : 2
12 - Local hydrophobic density Score : 10.9231

2
tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr
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@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2953
HEADER 6 - Hydrophobicity Score : 4.3333
HEADER 7 - Polarity Score : 9
HEADER 8 - Volume Score : 4.7500
HEADER 9 - Real volume (approximation) : 511.1440
HEADER 9 - Real volume (approximation) : 512.9062
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 10.9231
HEADER 12 - Number of apolar alpha sphere : 13

2
tests/reference_output/3VI4_out/pockets/pocket103_atm.cif
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@@ -15,7 +15,7 @@ Information about the pocket 103:
6 - Hydrophobicity Score : 33.0000
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 4.0000
9 - Pocket volume (Monte Carlo) : 408.1248
9 - Pocket volume (Monte Carlo) : 405.8968
10 -Pocket volume (convex hull) : 30.6056
11 - Charge Score : 0
12 - Local hydrophobic density Score : 11.8571

2
tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr
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@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3957
HEADER 6 - Hydrophobicity Score : 33.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 408.1248
HEADER 9 - Real volume (approximation) : 405.8968
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 11.8571
HEADER 12 - Number of apolar alpha sphere : 14

2
tests/reference_output/3VI4_out/pockets/pocket104_atm.cif
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@@ -15,7 +15,7 @@ Information about the pocket 104:
6 - Hydrophobicity Score : 23.4000
7 - Polarity Score : 2
8 - Amino Acid based volume Score : 3.2000
9 - Pocket volume (Monte Carlo) : 174.9672
9 - Pocket volume (Monte Carlo) : 174.2773
10 -Pocket volume (convex hull) : 1.7370
11 - Charge Score : 0
12 - Local hydrophobic density Score : 6.0000

2
tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2803
HEADER 6 - Hydrophobicity Score : 23.4000
HEADER 7 - Polarity Score : 2
HEADER 8 - Volume Score : 3.2000
HEADER 9 - Real volume (approximation) : 174.9672
HEADER 9 - Real volume (approximation) : 174.2773
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7

2
tests/reference_output/3VI4_out/pockets/pocket105_atm.cif
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@@ -15,7 +15,7 @@ Information about the pocket 105:
6 - Hydrophobicity Score : -17.1429
7 - Polarity Score : 7
8 - Amino Acid based volume Score : 4.5714
9 - Pocket volume (Monte Carlo) : 340.4088
9 - Pocket volume (Monte Carlo) : 336.3605
10 -Pocket volume (convex hull) : 22.7726
11 - Charge Score : 1
12 - Local hydrophobic density Score : 3.0000

2
tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr
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@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2744
HEADER 6 - Hydrophobicity Score : -17.1429
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.5714
HEADER 9 - Real volume (approximation) : 340.4088
HEADER 9 - Real volume (approximation) : 336.3605
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4

28
tests/reference_output/3VI4_out/pockets/pocket106_atm.cif
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@@ -15,7 +15,7 @@ Information about the pocket 106:
6 - Hydrophobicity Score : 50.5714
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 3.8571
9 - Pocket volume (Monte Carlo) : 126.8368
9 - Pocket volume (Monte Carlo) : 125.3750
10 -Pocket volume (convex hull) : 1.7687
11 - Charge Score : 0
12 - Local hydrophobic density Score : 6.0000
@@ -39,17 +39,17 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 18706 O O . LEU F . 164 ? -44.196 -70.373 28.776 -1.07 0 F
ATOM 18663 O OG1 . THR F . 158 ? -43.218 -63.423 28.849 -5.09 0 F
ATOM 18694 C CA . GLY F . 162 ? -40.106 -67.515 28.240 0.00 0 F
ATOM 18715 C CB . SER F . 165 ? -44.337 -70.268 25.265 0.00 0 F
ATOM 18665 N N . TRP F . 159 ? -44.435 -66.719 31.226 0.00 0 F
ATOM 18733 C CG2 . VAL F . 168 ? -48.420 -70.232 28.312 0.00 0 F
ATOM 18671 C CD1 . TRP F . 159 ? -47.791 -67.852 31.462 0.00 0 F
ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F
ATOM 18712 C CA . SER F . 165 ? -45.207 -71.003 26.292 0.00 0 F
ATOM 18732 C CG1 . VAL F . 168 ? -49.763 -68.146 28.385 0.00 0 F
ATOM 18654 O O . VAL F . 157 ? -46.916 -63.352 29.360 -1.21 0 F
ATOM 18659 C CA . THR F . 158 ? -44.601 -64.361 30.625 0.00 0 F
ATOM 18731 C CB . VAL F . 168 ? -49.615 -69.504 27.714 0.00 0 F
ATOM 18706 O O . LEU H . 164 ? -44.196 -70.373 28.776 -1.07 0 H
ATOM 18663 O OG1 . THR H . 158 ? -43.218 -63.423 28.849 -5.09 0 H
ATOM 18694 C CA . GLY H . 162 ? -40.106 -67.515 28.240 0.00 0 H
ATOM 18715 C CB . SER H . 165 ? -44.337 -70.268 25.265 0.00 0 H
ATOM 18665 N N . TRP H . 159 ? -44.435 -66.719 31.226 0.00 0 H
ATOM 18733 C CG2 . VAL H . 168 ? -48.420 -70.232 28.312 0.00 0 H
ATOM 18671 C CD1 . TRP H . 159 ? -47.791 -67.852 31.462 0.00 0 H
ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H
ATOM 18712 C CA . SER H . 165 ? -45.207 -71.003 26.292 0.00 0 H
ATOM 18732 C CG1 . VAL H . 168 ? -49.763 -68.146 28.385 0.00 0 H
ATOM 18654 O O . VAL H . 157 ? -46.916 -63.352 29.360 -1.21 0 H
ATOM 18659 C CA . THR H . 158 ? -44.601 -64.361 30.625 0.00 0 H
ATOM 18731 C CB . VAL H . 168 ? -49.615 -69.504 27.714 0.00 0 H
#

2
tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2315
HEADER 6 - Hydrophobicity Score : 50.5714
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 3.8571
HEADER 9 - Real volume (approximation) : 126.8368
HEADER 9 - Real volume (approximation) : 125.3750
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7

2
tests/reference_output/3VI4_out/pockets/pocket107_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 107:
6 - Hydrophobicity Score : 3.5455
7 - Polarity Score : 8
8 - Amino Acid based volume Score : 3.3636
9 - Pocket volume (Monte Carlo) : 395.0145
9 - Pocket volume (Monte Carlo) : 383.6299
10 -Pocket volume (convex hull) : 27.1766
11 - Charge Score : 0
12 - Local hydrophobic density Score : 2.0000

2
tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1316
HEADER 6 - Hydrophobicity Score : 3.5455
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 3.3636
HEADER 9 - Real volume (approximation) : 395.0145
HEADER 9 - Real volume (approximation) : 383.6299
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 2.0000
HEADER 12 - Number of apolar alpha sphere : 3

2
tests/reference_output/3VI4_out/pockets/pocket108_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 108:
6 - Hydrophobicity Score : -20.7143
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.1429
9 - Pocket volume (Monte Carlo) : 184.0723
9 - Pocket volume (Monte Carlo) : 185.1816
10 -Pocket volume (convex hull) : 3.7328
11 - Charge Score : 2
12 - Local hydrophobic density Score : 4.0000

2
tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3888
HEADER 6 - Hydrophobicity Score : -20.7143
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.1429
HEADER 9 - Real volume (approximation) : 184.0723
HEADER 9 - Real volume (approximation) : 185.1816
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5

30
tests/reference_output/3VI4_out/pockets/pocket109_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 109:
6 - Hydrophobicity Score : 24.6667
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 3.3333
9 - Pocket volume (Monte Carlo) : 247.6693
9 - Pocket volume (Monte Carlo) : 242.3332
10 -Pocket volume (convex hull) : 5.0058
11 - Charge Score : 0
12 - Local hydrophobic density Score : 8.0000
@@ -39,18 +39,18 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 17025 C CD2 . LEU E . 165 ? -66.251 -56.454 34.125 0.00 0 E
ATOM 17023 C CG . LEU E . 165 ? -65.372 -56.932 35.276 0.00 0 E
ATOM 17002 O O . ASN E . 162 ? -70.749 -57.245 39.009 -0.14 0 E
ATOM 17014 O O . VAL E . 164 ? -68.166 -58.504 36.036 -0.95 0 E
ATOM 17010 O O . GLY E . 163 ? -66.841 -59.260 39.999 -1.07 0 E
ATOM 17024 C CD1 . LEU E . 165 ? -64.254 -55.932 35.504 0.00 0 E
ATOM 18797 N NE2 . GLN F . 176 ? -62.293 -56.470 39.498 -0.84 0 F
ATOM 18792 O O . GLN F . 176 ? -64.396 -51.488 37.035 0.00 0 F
ATOM 17008 C CA . GLY E . 163 ? -68.735 -58.000 40.718 0.00 0 E
ATOM 17009 C C . GLY E . 163 ? -68.001 -58.906 39.760 0.00 0 E
ATOM 18794 C CG . GLN F . 176 ? -62.371 -54.451 38.162 0.00 0 F
ATOM 17179 C CB . THR E . 185 ? -63.771 -58.536 42.126 0.00 0 E
ATOM 17178 O O . THR E . 185 ? -66.416 -58.298 43.574 0.00 0 E
ATOM 17181 C CG2 . THR E . 185 ? -62.726 -57.936 43.060 0.00 0 E
ATOM 17025 C CD2 . LEU L . 165 ? -66.251 -56.454 34.125 0.00 0 L
ATOM 17023 C CG . LEU L . 165 ? -65.372 -56.932 35.276 0.00 0 L
ATOM 17002 O O . ASN L . 162 ? -70.749 -57.245 39.009 -0.14 0 L
ATOM 17014 O O . VAL L . 164 ? -68.166 -58.504 36.036 -0.95 0 L
ATOM 17010 O O . GLY L . 163 ? -66.841 -59.260 39.999 -1.07 0 L
ATOM 17024 C CD1 . LEU L . 165 ? -64.254 -55.932 35.504 0.00 0 L
ATOM 18797 N NE2 . GLN H . 176 ? -62.293 -56.470 39.498 -0.84 0 H
ATOM 18792 O O . GLN H . 176 ? -64.396 -51.488 37.035 0.00 0 H
ATOM 17008 C CA . GLY L . 163 ? -68.735 -58.000 40.718 0.00 0 L
ATOM 17009 C C . GLY L . 163 ? -68.001 -58.906 39.760 0.00 0 L
ATOM 18794 C CG . GLN H . 176 ? -62.371 -54.451 38.162 0.00 0 H
ATOM 17179 C CB . THR L . 185 ? -63.771 -58.536 42.126 0.00 0 L
ATOM 17178 O O . THR L . 185 ? -66.416 -58.298 43.574 0.00 0 L
ATOM 17181 C CG2 . THR L . 185 ? -62.726 -57.936 43.060 0.00 0 L
#

2
tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1617
HEADER 6 - Hydrophobicity Score : 24.6667
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 3.3333
HEADER 9 - Real volume (approximation) : 247.6693
HEADER 9 - Real volume (approximation) : 242.3332
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 8.0000
HEADER 12 - Number of apolar alpha sphere : 9

2
tests/reference_output/3VI4_out/pockets/pocket10_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 10:
6 - Hydrophobicity Score : 50.1818
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 4.4545
9 - Pocket volume (Monte Carlo) : 219.1696
9 - Pocket volume (Monte Carlo) : 219.6118
10 -Pocket volume (convex hull) : 16.0192
11 - Charge Score : 1
12 - Local hydrophobic density Score : 32.0000

2
tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0756
HEADER 6 - Hydrophobicity Score : 50.1818
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.4545
HEADER 9 - Real volume (approximation) : 219.1696
HEADER 9 - Real volume (approximation) : 219.6118
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 32.0000
HEADER 12 - Number of apolar alpha sphere : 33

2
tests/reference_output/3VI4_out/pockets/pocket110_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 110:
6 - Hydrophobicity Score : 4.5000
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 3.7500
9 - Pocket volume (Monte Carlo) : 313.0909
9 - Pocket volume (Monte Carlo) : 307.5981
10 -Pocket volume (convex hull) : 21.1442
11 - Charge Score : -1
12 - Local hydrophobic density Score : 6.0000

2
tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1650
HEADER 6 - Hydrophobicity Score : 4.5000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 3.7500
HEADER 9 - Real volume (approximation) : 313.0909
HEADER 9 - Real volume (approximation) : 307.5981
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7

2
tests/reference_output/3VI4_out/pockets/pocket111_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 111:
6 - Hydrophobicity Score : 34.8462
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 4.0000
9 - Pocket volume (Monte Carlo) : 198.5655
9 - Pocket volume (Monte Carlo) : 196.2901
10 -Pocket volume (convex hull) : 11.2587
11 - Charge Score : 1
12 - Local hydrophobic density Score : 1.0000

2
tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1605
HEADER 6 - Hydrophobicity Score : 34.8462
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 198.5655
HEADER 9 - Real volume (approximation) : 196.2901
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2

2
tests/reference_output/3VI4_out/pockets/pocket112_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 112:
6 - Hydrophobicity Score : -26.8571
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.0000
9 - Pocket volume (Monte Carlo) : 96.2154
9 - Pocket volume (Monte Carlo) : 101.3422
10 -Pocket volume (convex hull) : 0.6463
11 - Charge Score : 0
12 - Local hydrophobic density Score : 3.0000

2
tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1606
HEADER 6 - Hydrophobicity Score : -26.8571
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 96.2154
HEADER 9 - Real volume (approximation) : 101.3422
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4

40
tests/reference_output/3VI4_out/pockets/pocket113_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 113:
6 - Hydrophobicity Score : -9.6667
7 - Polarity Score : 8
8 - Amino Acid based volume Score : 5.0000
9 - Pocket volume (Monte Carlo) : 305.5177
9 - Pocket volume (Monte Carlo) : 296.7589
10 -Pocket volume (convex hull) : 12.9262
11 - Charge Score : 1
12 - Local hydrophobic density Score : 11.0000
@@ -39,23 +39,23 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 21506 C CG . GLU H . 89 ? 27.567 -19.652 -78.035 0.00 0 H
ATOM 21493 O OG1 . THR H . 87 ? 27.198 -16.638 -79.404 -1.07 0 H
ATOM 21345 C CE . LYS H . 67 ? 28.427 -13.397 -75.202 0.00 0 H
ATOM 21346 N NZ . LYS H . 67 ? 29.066 -12.797 -76.407 -1.26 0 H
ATOM 21505 C CB . GLU H . 89 ? 26.534 -19.165 -77.036 0.00 0 H
ATOM 21344 C CD . LYS H . 67 ? 29.356 -13.432 -74.001 0.00 0 H
ATOM 21308 O O . LYS H . 63 ? 32.034 -16.546 -69.862 -7.90 0 H
ATOM 21323 C CE2 . PHE H . 64 ? 26.443 -16.639 -70.107 0.00 0 H
ATOM 21343 C CG . LYS H . 67 ? 28.589 -13.156 -72.719 0.00 0 H
ATOM 21324 C CZ . PHE H . 64 ? 26.595 -17.924 -69.607 0.00 0 H
ATOM 21111 N NZ . LYS H . 38 ? 24.535 -18.820 -72.917 -2.61 0 H
ATOM 21172 O OE1 . GLU H . 46 ? 25.380 -21.501 -69.187 -3.21 0 H
ATOM 21130 N NH1 . ARG H . 40 ? 24.702 -22.157 -74.301 -4.54 0 H
ATOM 21173 O OE2 . GLU H . 46 ? 27.134 -20.777 -68.059 -4.29 0 H
ATOM 21309 C CB . LYS H . 63 ? 31.454 -19.087 -67.985 0.00 0 H
ATOM 21322 C CE1 . PHE H . 64 ? 27.510 -18.162 -68.594 0.00 0 H
ATOM 21516 O OD1 . ASP H . 90 ? 26.017 -15.491 -75.470 -2.14 0 H
ATOM 21321 C CD2 . PHE H . 64 ? 27.206 -15.595 -69.594 0.00 0 H
ATOM 21311 C CD . LYS H . 63 ? 31.038 -21.555 -67.748 0.00 0 H
ATOM 21506 C CG . GLU F . 89 ? 27.567 -19.652 -78.035 0.00 0 F
ATOM 21493 O OG1 . THR F . 87 ? 27.198 -16.638 -79.404 -1.07 0 F
ATOM 21345 C CE . LYS F . 67 ? 28.427 -13.397 -75.202 0.00 0 F
ATOM 21346 N NZ . LYS F . 67 ? 29.066 -12.797 -76.407 -1.26 0 F
ATOM 21505 C CB . GLU F . 89 ? 26.534 -19.165 -77.036 0.00 0 F
ATOM 21344 C CD . LYS F . 67 ? 29.356 -13.432 -74.001 0.00 0 F
ATOM 21308 O O . LYS F . 63 ? 32.034 -16.546 -69.862 -7.90 0 F
ATOM 21323 C CE2 . PHE F . 64 ? 26.443 -16.639 -70.107 0.00 0 F
ATOM 21343 C CG . LYS F . 67 ? 28.589 -13.156 -72.719 0.00 0 F
ATOM 21324 C CZ . PHE F . 64 ? 26.595 -17.924 -69.607 0.00 0 F
ATOM 21111 N NZ . LYS F . 38 ? 24.535 -18.820 -72.917 -2.61 0 F
ATOM 21172 O OE1 . GLU F . 46 ? 25.380 -21.501 -69.187 -3.21 0 F
ATOM 21130 N NH1 . ARG F . 40 ? 24.702 -22.157 -74.301 -4.54 0 F
ATOM 21173 O OE2 . GLU F . 46 ? 27.134 -20.777 -68.059 -4.29 0 F
ATOM 21309 C CB . LYS F . 63 ? 31.454 -19.087 -67.985 0.00 0 F
ATOM 21322 C CE1 . PHE F . 64 ? 27.510 -18.162 -68.594 0.00 0 F
ATOM 21516 O OD1 . ASP F . 90 ? 26.017 -15.491 -75.470 -2.14 0 F
ATOM 21321 C CD2 . PHE F . 64 ? 27.206 -15.595 -69.594 0.00 0 F
ATOM 21311 C CD . LYS F . 63 ? 31.038 -21.555 -67.748 0.00 0 F
#

2
tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2096
HEADER 6 - Hydrophobicity Score : -9.6667
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 5.0000
HEADER 9 - Real volume (approximation) : 305.5177
HEADER 9 - Real volume (approximation) : 296.7589
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 11.0000
HEADER 12 - Number of apolar alpha sphere : 12

2
tests/reference_output/3VI4_out/pockets/pocket114_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 114:
6 - Hydrophobicity Score : 31.3636
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 3.6364
9 - Pocket volume (Monte Carlo) : 314.5858
9 - Pocket volume (Monte Carlo) : 315.9565
10 -Pocket volume (convex hull) : 17.2749
11 - Charge Score : 1
12 - Local hydrophobic density Score : 1.0000

2
tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2224
HEADER 6 - Hydrophobicity Score : 31.3636
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.6364
HEADER 9 - Real volume (approximation) : 314.5858
HEADER 9 - Real volume (approximation) : 315.9565
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2

2
tests/reference_output/3VI4_out/pockets/pocket115_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 115:
6 - Hydrophobicity Score : 24.6667
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 3.8333
9 - Pocket volume (Monte Carlo) : 232.8985
9 - Pocket volume (Monte Carlo) : 238.3594
10 -Pocket volume (convex hull) : 17.8626
11 - Charge Score : -1
12 - Local hydrophobic density Score : 10.0000

2
tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5100
HEADER 6 - Hydrophobicity Score : 24.6667
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.8333
HEADER 9 - Real volume (approximation) : 232.8985
HEADER 9 - Real volume (approximation) : 238.3594
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11

2
tests/reference_output/3VI4_out/pockets/pocket116_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 116:
6 - Hydrophobicity Score : -2.3333
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.8333
9 - Pocket volume (Monte Carlo) : 195.1483
9 - Pocket volume (Monte Carlo) : 193.0439
10 -Pocket volume (convex hull) : 4.3541
11 - Charge Score : 0
12 - Local hydrophobic density Score : 5.0000

2
tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3765
HEADER 6 - Hydrophobicity Score : -2.3333
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.8333
HEADER 9 - Real volume (approximation) : 195.1483
HEADER 9 - Real volume (approximation) : 193.0439
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6

60
tests/reference_output/3VI4_out/pockets/pocket117_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 117:
6 - Hydrophobicity Score : 3.4444
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 3.3333
9 - Pocket volume (Monte Carlo) : 451.8676
9 - Pocket volume (Monte Carlo) : 463.4369
10 -Pocket volume (convex hull) : 46.5028
11 - Charge Score : 2
12 - Local hydrophobic density Score : 10.2857
@@ -39,33 +39,33 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 22358 C CA . PRO H . 205 ? 1.310 -11.573 -85.487 0.00 0 H
ATOM 22376 C CA . SER H . 208 ? 0.225 -9.372 -89.696 0.00 0 H
ATOM 22384 O O . THR H . 209 ? -1.906 -13.993 -89.884 -2.14 0 H
ATOM 22396 N NZ . LYS H . 210 ? -7.433 -10.828 -88.444 0.00 0 H
ATOM 22379 C CB . SER H . 208 ? -0.011 -7.884 -89.987 0.00 0 H
ATOM 22380 O OG . SER H . 208 ? 0.136 -7.106 -88.808 -0.95 0 H
ATOM 22360 O O . PRO H . 205 ? 2.022 -9.602 -86.637 -0.14 0 H
ATOM 22392 C CB . LYS H . 210 ? -5.421 -13.480 -91.493 0.00 0 H
ATOM 22394 C CD . LYS H . 210 ? -7.323 -12.762 -90.032 0.00 0 H
ATOM 22393 C CG . LYS H . 210 ? -5.846 -13.145 -90.071 0.00 0 H
ATOM 22378 O O . SER H . 208 ? -0.453 -9.823 -91.966 0.00 0 H
ATOM 22381 N N . THR H . 209 ? -0.415 -11.543 -90.491 -1.09 0 H
ATOM 22350 O O . HIS H . 204 ? 1.148 -12.439 -88.132 0.00 0 H
ATOM 22346 C CB . ALA H . 203 ? -2.788 -16.094 -86.399 0.00 0 H
ATOM 22395 C CE . LYS H . 210 ? -7.757 -12.266 -88.660 0.00 0 H
ATOM 22357 N N . PRO H . 205 ? 1.524 -12.939 -85.949 0.00 0 H
ATOM 22361 C CB . PRO H . 205 ? 1.399 -11.702 -83.963 0.00 0 H
ATOM 22363 C CD . PRO H . 205 ? 1.962 -13.833 -84.858 0.00 0 H
ATOM 21984 C C . PRO H . 154 ? 4.195 -17.223 -83.525 0.00 0 H
ATOM 21989 N N . VAL H . 155 ? 3.456 -18.330 -83.555 -1.09 0 H
ATOM 21986 C CB . PRO H . 154 ? 4.494 -15.717 -81.532 0.00 0 H
ATOM 22002 C CG2 . THR H . 156 ? -1.288 -18.736 -81.601 0.00 0 H
ATOM 21996 N N . THR H . 156 ? 0.151 -19.270 -84.261 0.00 0 H
ATOM 22362 C CG . PRO H . 205 ? 2.265 -12.894 -83.728 0.00 0 H
ATOM 22377 C C . SER H . 208 ? -0.254 -10.267 -90.831 0.00 0 H
ATOM 22349 C C . HIS H . 204 ? 1.383 -13.272 -87.247 0.00 0 H
ATOM 22388 N N . LYS H . 210 ? -2.974 -13.392 -91.783 -3.28 0 H
ATOM 22001 O OG1 . THR H . 156 ? -2.459 -18.179 -83.653 -0.14 0 H
ATOM 22345 O O . ALA H . 203 ? 0.171 -16.781 -86.260 0.00 0 H
ATOM 22358 C CA . PRO F . 205 ? 1.310 -11.573 -85.487 0.00 0 F
ATOM 22376 C CA . SER F . 208 ? 0.225 -9.372 -89.696 0.00 0 F
ATOM 22384 O O . THR F . 209 ? -1.906 -13.993 -89.884 -2.14 0 F
ATOM 22396 N NZ . LYS F . 210 ? -7.433 -10.828 -88.444 0.00 0 F
ATOM 22379 C CB . SER F . 208 ? -0.011 -7.884 -89.987 0.00 0 F
ATOM 22380 O OG . SER F . 208 ? 0.136 -7.106 -88.808 -0.95 0 F
ATOM 22360 O O . PRO F . 205 ? 2.022 -9.602 -86.637 -0.14 0 F
ATOM 22392 C CB . LYS F . 210 ? -5.421 -13.480 -91.493 0.00 0 F
ATOM 22394 C CD . LYS F . 210 ? -7.323 -12.762 -90.032 0.00 0 F
ATOM 22393 C CG . LYS F . 210 ? -5.846 -13.145 -90.071 0.00 0 F
ATOM 22378 O O . SER F . 208 ? -0.453 -9.823 -91.966 0.00 0 F
ATOM 22381 N N . THR F . 209 ? -0.415 -11.543 -90.491 -1.09 0 F
ATOM 22350 O O . HIS F . 204 ? 1.148 -12.439 -88.132 0.00 0 F
ATOM 22346 C CB . ALA F . 203 ? -2.788 -16.094 -86.399 0.00 0 F
ATOM 22395 C CE . LYS F . 210 ? -7.757 -12.266 -88.660 0.00 0 F
ATOM 22357 N N . PRO F . 205 ? 1.524 -12.939 -85.949 0.00 0 F
ATOM 22361 C CB . PRO F . 205 ? 1.399 -11.702 -83.963 0.00 0 F
ATOM 22363 C CD . PRO F . 205 ? 1.962 -13.833 -84.858 0.00 0 F
ATOM 21984 C C . PRO F . 154 ? 4.195 -17.223 -83.525 0.00 0 F
ATOM 21989 N N . VAL F . 155 ? 3.456 -18.330 -83.555 -1.09 0 F
ATOM 21986 C CB . PRO F . 154 ? 4.494 -15.717 -81.532 0.00 0 F
ATOM 22002 C CG2 . THR F . 156 ? -1.288 -18.736 -81.601 0.00 0 F
ATOM 21996 N N . THR F . 156 ? 0.151 -19.270 -84.261 0.00 0 F
ATOM 22362 C CG . PRO F . 205 ? 2.265 -12.894 -83.728 0.00 0 F
ATOM 22377 C C . SER F . 208 ? -0.254 -10.267 -90.831 0.00 0 F
ATOM 22349 C C . HIS F . 204 ? 1.383 -13.272 -87.247 0.00 0 F
ATOM 22388 N N . LYS F . 210 ? -2.974 -13.392 -91.783 -3.28 0 F
ATOM 22001 O OG1 . THR F . 156 ? -2.459 -18.179 -83.653 -0.14 0 F
ATOM 22345 O O . ALA F . 203 ? 0.171 -16.781 -86.260 0.00 0 F
#

2
tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3292
HEADER 6 - Hydrophobicity Score : 3.4444
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.3333
HEADER 9 - Real volume (approximation) : 451.8676
HEADER 9 - Real volume (approximation) : 463.4369
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 10.2857
HEADER 12 - Number of apolar alpha sphere : 14

2
tests/reference_output/3VI4_out/pockets/pocket118_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 118:
6 - Hydrophobicity Score : 16.2500
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 5.0000
9 - Pocket volume (Monte Carlo) : 306.1676
9 - Pocket volume (Monte Carlo) : 297.8879
10 -Pocket volume (convex hull) : 20.3241
11 - Charge Score : 3
12 - Local hydrophobic density Score : 14.0000

2
tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1701
HEADER 6 - Hydrophobicity Score : 16.2500
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 5.0000
HEADER 9 - Real volume (approximation) : 306.1676
HEADER 9 - Real volume (approximation) : 297.8879
HEADER 10 - Charge Score : 3
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 15

2
tests/reference_output/3VI4_out/pockets/pocket119_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 119:
6 - Hydrophobicity Score : 46.3333
7 - Polarity Score : 2
8 - Amino Acid based volume Score : 4.5000
9 - Pocket volume (Monte Carlo) : 206.9675
9 - Pocket volume (Monte Carlo) : 201.4158
10 -Pocket volume (convex hull) : 5.4763
11 - Charge Score : 1
12 - Local hydrophobic density Score : 12.0000

2
tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.8433
HEADER 6 - Hydrophobicity Score : 46.3333
HEADER 7 - Polarity Score : 2
HEADER 8 - Volume Score : 4.5000
HEADER 9 - Real volume (approximation) : 206.9675
HEADER 9 - Real volume (approximation) : 201.4158
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 12.0000
HEADER 12 - Number of apolar alpha sphere : 13

2
tests/reference_output/3VI4_out/pockets/pocket11_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 11:
6 - Hydrophobicity Score : 39.8064
7 - Polarity Score : 14
8 - Amino Acid based volume Score : 4.0968
9 - Pocket volume (Monte Carlo) : 792.6983
9 - Pocket volume (Monte Carlo) : 799.6038
10 -Pocket volume (convex hull) : 271.3904
11 - Charge Score : 2
12 - Local hydrophobic density Score : 23.2941

2
tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1092
HEADER 6 - Hydrophobicity Score : 39.8064
HEADER 7 - Polarity Score : 14
HEADER 8 - Volume Score : 4.0968
HEADER 9 - Real volume (approximation) : 792.6983
HEADER 9 - Real volume (approximation) : 799.6038
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 23.2941
HEADER 12 - Number of apolar alpha sphere : 34

2
tests/reference_output/3VI4_out/pockets/pocket120_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 120:
6 - Hydrophobicity Score : 19.0000
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 3.5455
9 - Pocket volume (Monte Carlo) : 424.9396
9 - Pocket volume (Monte Carlo) : 422.3725
10 -Pocket volume (convex hull) : 43.6686
11 - Charge Score : 2
12 - Local hydrophobic density Score : 6.0000

2
tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4277
HEADER 6 - Hydrophobicity Score : 19.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.5455
HEADER 9 - Real volume (approximation) : 424.9396
HEADER 9 - Real volume (approximation) : 422.3725
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7

14
tests/reference_output/3VI4_out/pockets/pocket121_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 121:
6 - Hydrophobicity Score : 14.7500
7 - Polarity Score : 7
8 - Amino Acid based volume Score : 3.8750
9 - Pocket volume (Monte Carlo) : 268.8548
9 - Pocket volume (Monte Carlo) : 277.9102
10 -Pocket volume (convex hull) : 11.2359
11 - Charge Score : 1
12 - Local hydrophobic density Score : 3.0000
@@ -39,21 +39,21 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 21050 O OH . TYR H . 32 ? 13.073 -11.192 -47.720 0.00 0 H
ATOM 21050 O OH . TYR F . 32 ? 13.073 -11.192 -47.720 0.00 0 F
ATOM 5367 N NH2 . ARG B . 117 ? 13.629 -7.764 -40.531 -2.19 0 B
ATOM 7237 O OD1 . ASN B . 356 ? 9.103 -10.251 -40.742 0.00 0 B
ATOM 7560 C CD1 . ILE B . 400 ? 15.834 -9.409 -44.206 0.00 0 B
ATOM 21047 C CE1 . TYR H . 32 ? 13.988 -9.386 -48.971 0.00 0 H
ATOM 21047 C CE1 . TYR F . 32 ? 13.988 -9.386 -48.971 0.00 0 F
ATOM 7551 C CB . SER B . 399 ? 13.399 -3.782 -44.780 0.00 0 B
ATOM 21038 O OG . SER H . 31 ? 15.325 -5.680 -48.513 -1.07 0 H
ATOM 21038 O OG . SER F . 31 ? 15.325 -5.680 -48.513 -1.07 0 F
ATOM 5366 N NH1 . ARG B . 117 ? 13.557 -5.487 -40.729 -2.19 0 B
ATOM 7235 C CB . ASN B . 356 ? 7.800 -8.404 -39.834 0.00 0 B
ATOM 7263 C CB . SER B . 360 ? 11.141 -3.612 -39.367 0.00 0 B
ATOM 7236 C CG . ASN B . 356 ? 8.010 -9.664 -40.686 0.00 0 B
ATOM 7553 N N . ILE B . 400 ? 15.898 -5.269 -43.802 0.00 0 B
ATOM 21013 O OG1 . THR H . 28 ? 13.458 -3.388 -48.217 0.00 0 H
ATOM 21008 N N . THR H . 28 ? 11.175 -4.594 -50.156 0.00 0 H
ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H
ATOM 21013 O OG1 . THR F . 28 ? 13.458 -3.388 -48.217 0.00 0 F
ATOM 21008 N N . THR F . 28 ? 11.175 -4.594 -50.156 0.00 0 F
ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F
ATOM 7234 O O . ASN B . 356 ? 9.734 -6.265 -38.070 -1.07 0 B
ATOM 7264 O OG . SER B . 360 ? 9.861 -3.657 -38.800 0.00 0 B
ATOM 7558 C CG1 . ILE B . 400 ? 16.435 -8.204 -43.505 0.00 0 B

2
tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0692
HEADER 6 - Hydrophobicity Score : 14.7500
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.8750
HEADER 9 - Real volume (approximation) : 268.8548
HEADER 9 - Real volume (approximation) : 277.9102
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4

2
tests/reference_output/3VI4_out/pockets/pocket122_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 122:
6 - Hydrophobicity Score : -25.6667
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 5.3333
9 - Pocket volume (Monte Carlo) : 157.5379
9 - Pocket volume (Monte Carlo) : 156.9713
10 -Pocket volume (convex hull) : 0.7748
11 - Charge Score : 1
12 - Local hydrophobic density Score : 10.0000

2
tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6382
HEADER 6 - Hydrophobicity Score : -25.6667
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 5.3333
HEADER 9 - Real volume (approximation) : 157.5379
HEADER 9 - Real volume (approximation) : 156.9713
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11

44
tests/reference_output/3VI4_out/pockets/pocket123_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 123:
6 - Hydrophobicity Score : 33.2500
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.6667
9 - Pocket volume (Monte Carlo) : 367.6850
9 - Pocket volume (Monte Carlo) : 364.4446
10 -Pocket volume (convex hull) : 27.1672
11 - Charge Score : -1
12 - Local hydrophobic density Score : 4.0000
@@ -39,25 +39,25 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 21174 N N . TRP H . 47 ? 23.873 -20.274 -63.702 0.00 0 H
ATOM 19886 O O . PHE G . 101 ? 26.188 -22.003 -60.476 -6.43 0 G
ATOM 21166 C CA . GLU H . 46 ? 23.051 -21.596 -65.552 0.00 0 H
ATOM 21170 C CG . GLU H . 46 ? 25.280 -21.513 -66.780 0.00 0 H
ATOM 19895 C CA . THR G . 102 ? 25.758 -24.694 -59.994 0.00 0 G
ATOM 19900 C CG2 . THR G . 102 ? 26.890 -26.689 -61.045 0.00 0 G
ATOM 21295 N ND2 . ASN H . 61 ? 28.799 -19.246 -64.990 -2.19 0 H
ATOM 21313 N NZ . LYS H . 63 ? 30.558 -23.878 -66.980 0.00 0 H
ATOM 19899 O OG1 . THR G . 102 ? 28.156 -24.834 -60.223 -5.36 0 G
ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G
ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H
ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G
ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H
ATOM 19133 C CG2 . VAL G . 3 ? 31.749 -30.359 -61.603 0.00 0 G
ATOM 19132 C CG1 . VAL G . 3 ? 29.650 -31.606 -62.134 0.00 0 G
ATOM 21160 O O . LEU H . 45 ? 22.122 -24.178 -65.229 -4.69 0 H
ATOM 19901 N N . PHE G . 103 ? 23.706 -25.594 -60.880 -2.19 0 G
ATOM 19904 O O . PHE G . 103 ? 24.161 -27.782 -62.399 -0.95 0 G
ATOM 19122 O O . ILE G . 2 ? 29.752 -27.348 -59.464 0.00 0 G
ATOM 19114 O O . ASP G . 1 ? 33.092 -27.780 -59.996 -1.48 0 G
ATOM 19128 C CA . VAL G . 3 ? 29.714 -30.047 -60.139 0.00 0 G
ATOM 21174 N N . TRP F . 47 ? 23.873 -20.274 -63.702 0.00 0 F
ATOM 19886 O O . PHE E . 101 ? 26.188 -22.003 -60.476 -6.43 0 E
ATOM 21166 C CA . GLU F . 46 ? 23.051 -21.596 -65.552 0.00 0 F
ATOM 21170 C CG . GLU F . 46 ? 25.280 -21.513 -66.780 0.00 0 F
ATOM 19895 C CA . THR E . 102 ? 25.758 -24.694 -59.994 0.00 0 E
ATOM 19900 C CG2 . THR E . 102 ? 26.890 -26.689 -61.045 0.00 0 E
ATOM 21295 N ND2 . ASN F . 61 ? 28.799 -19.246 -64.990 -2.19 0 F
ATOM 21313 N NZ . LYS F . 63 ? 30.558 -23.878 -66.980 0.00 0 F
ATOM 19899 O OG1 . THR E . 102 ? 28.156 -24.834 -60.223 -5.36 0 E
ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E
ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F
ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E
ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F
ATOM 19133 C CG2 . VAL E . 3 ? 31.749 -30.359 -61.603 0.00 0 E
ATOM 19132 C CG1 . VAL E . 3 ? 29.650 -31.606 -62.134 0.00 0 E
ATOM 21160 O O . LEU F . 45 ? 22.122 -24.178 -65.229 -4.69 0 F
ATOM 19901 N N . PHE E . 103 ? 23.706 -25.594 -60.880 -2.19 0 E
ATOM 19904 O O . PHE E . 103 ? 24.161 -27.782 -62.399 -0.95 0 E
ATOM 19122 O O . ILE E . 2 ? 29.752 -27.348 -59.464 0.00 0 E
ATOM 19114 O O . ASP E . 1 ? 33.092 -27.780 -59.996 -1.48 0 E
ATOM 19128 C CA . VAL E . 3 ? 29.714 -30.047 -60.139 0.00 0 E
#

2
tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1684
HEADER 6 - Hydrophobicity Score : 33.2500
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 367.6850
HEADER 9 - Real volume (approximation) : 364.4446
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5

2
tests/reference_output/3VI4_out/pockets/pocket124_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 124:
6 - Hydrophobicity Score : 26.3846
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 3.8462
9 - Pocket volume (Monte Carlo) : 517.4641
9 - Pocket volume (Monte Carlo) : 505.6645
10 -Pocket volume (convex hull) : 108.2540
11 - Charge Score : 0
12 - Local hydrophobic density Score : 7.4000

2
tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4141
HEADER 6 - Hydrophobicity Score : 26.3846
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.8462
HEADER 9 - Real volume (approximation) : 517.4641
HEADER 9 - Real volume (approximation) : 505.6645
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 7.4000
HEADER 12 - Number of apolar alpha sphere : 10

2
tests/reference_output/3VI4_out/pockets/pocket125_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 125:
6 - Hydrophobicity Score : 25.7000
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 3.9000
9 - Pocket volume (Monte Carlo) : 359.7047
9 - Pocket volume (Monte Carlo) : 356.9362
10 -Pocket volume (convex hull) : 25.8922
11 - Charge Score : 1
12 - Local hydrophobic density Score : 14.0000

2
tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6543
HEADER 6 - Hydrophobicity Score : 25.7000
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.9000
HEADER 9 - Real volume (approximation) : 359.7047
HEADER 9 - Real volume (approximation) : 356.9362
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 15

2
tests/reference_output/3VI4_out/pockets/pocket126_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 126:
6 - Hydrophobicity Score : 13.5714
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.4286
9 - Pocket volume (Monte Carlo) : 264.7911
9 - Pocket volume (Monte Carlo) : 267.1677
10 -Pocket volume (convex hull) : 13.5489
11 - Charge Score : -1
12 - Local hydrophobic density Score : 12.0000

2
tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1544
HEADER 6 - Hydrophobicity Score : 13.5714
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.4286
HEADER 9 - Real volume (approximation) : 264.7911
HEADER 9 - Real volume (approximation) : 267.1677
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 12.0000
HEADER 12 - Number of apolar alpha sphere : 13

56
tests/reference_output/3VI4_out/pockets/pocket127_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 127:
6 - Hydrophobicity Score : -7.4000
7 - Polarity Score : 8
8 - Amino Acid based volume Score : 3.1000
9 - Pocket volume (Monte Carlo) : 491.8675
9 - Pocket volume (Monte Carlo) : 474.6230
10 -Pocket volume (convex hull) : 51.9391
11 - Charge Score : 0
12 - Local hydrophobic density Score : 6.0000
@@ -39,31 +39,31 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 18743 N NE2 . HIS F . 169 ? -56.352 -70.926 25.084 -5.47 0 F
ATOM 18742 C CE1 . HIS F . 169 ? -56.136 -71.834 26.051 0.00 0 F
ATOM 16841 N ND2 . ASN E . 143 ? -57.095 -74.460 24.075 -2.61 0 E
ATOM 17085 O OD2 . ASP E . 172 ? -54.514 -70.230 20.436 0.00 0 E
ATOM 17097 C CG . LYS E . 174 ? -51.088 -74.026 17.307 0.00 0 E
ATOM 18721 C CB . SER F . 166 ? -47.112 -75.061 24.324 0.00 0 F
ATOM 17099 C CE . LYS E . 174 ? -48.630 -74.357 16.901 0.00 0 E
ATOM 17098 C CD . LYS E . 174 ? -49.779 -73.357 16.913 0.00 0 E
ATOM 18723 N N . GLY F . 167 ? -49.755 -73.956 25.910 -3.28 0 F
ATOM 18727 N N . VAL F . 168 ? -50.792 -71.627 27.171 0.00 0 F
ATOM 18730 O O . VAL F . 168 ? -52.340 -69.624 26.068 0.00 0 F
ATOM 18724 C CA . GLY F . 167 ? -50.763 -74.044 26.966 0.00 0 F
ATOM 17108 O OD2 . ASP E . 175 ? -56.215 -75.381 20.840 0.00 0 E
ATOM 18877 O OG1 . THR F . 187 ? -52.404 -76.633 30.003 -4.29 0 F
ATOM 18740 N ND1 . HIS F . 169 ? -55.757 -71.177 27.163 -3.28 0 F
ATOM 18726 O O . GLY F . 167 ? -50.900 -72.862 29.052 -2.14 0 F
ATOM 18878 C CG2 . THR F . 187 ? -54.010 -75.645 31.468 0.00 0 F
ATOM 17084 O OD1 . ASP E . 172 ? -54.634 -72.083 19.283 -1.48 0 E
ATOM 18725 C C . GLY F . 167 ? -50.829 -72.786 27.822 0.00 0 F
ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F
ATOM 16840 O OD1 . ASN E . 143 ? -57.295 -74.737 26.292 -3.62 0 E
ATOM 17096 C CB . LYS E . 174 ? -52.234 -73.030 17.371 0.00 0 E
ATOM 18713 C C . SER F . 165 ? -46.400 -71.661 25.605 0.00 0 F
ATOM 18717 N N . SER F . 166 ? -46.346 -72.980 25.434 0.00 0 F
ATOM 18716 O OG . SER F . 165 ? -43.359 -71.131 24.714 0.00 0 F
ATOM 17100 N NZ . LYS E . 174 ? -47.317 -73.683 16.709 0.00 0 E
ATOM 18718 C CA . SER F . 166 ? -47.517 -73.735 24.981 0.00 0 F
ATOM 18743 N NE2 . HIS H . 169 ? -56.352 -70.926 25.084 -5.47 0 H
ATOM 18742 C CE1 . HIS H . 169 ? -56.136 -71.834 26.051 0.00 0 H
ATOM 16841 N ND2 . ASN L . 143 ? -57.095 -74.460 24.075 -2.61 0 L
ATOM 17085 O OD2 . ASP L . 172 ? -54.514 -70.230 20.436 0.00 0 L
ATOM 17097 C CG . LYS L . 174 ? -51.088 -74.026 17.307 0.00 0 L
ATOM 18721 C CB . SER H . 166 ? -47.112 -75.061 24.324 0.00 0 H
ATOM 17099 C CE . LYS L . 174 ? -48.630 -74.357 16.901 0.00 0 L
ATOM 17098 C CD . LYS L . 174 ? -49.779 -73.357 16.913 0.00 0 L
ATOM 18723 N N . GLY H . 167 ? -49.755 -73.956 25.910 -3.28 0 H
ATOM 18727 N N . VAL H . 168 ? -50.792 -71.627 27.171 0.00 0 H
ATOM 18730 O O . VAL H . 168 ? -52.340 -69.624 26.068 0.00 0 H
ATOM 18724 C CA . GLY H . 167 ? -50.763 -74.044 26.966 0.00 0 H
ATOM 17108 O OD2 . ASP L . 175 ? -56.215 -75.381 20.840 0.00 0 L
ATOM 18877 O OG1 . THR H . 187 ? -52.404 -76.633 30.003 -4.29 0 H
ATOM 18740 N ND1 . HIS H . 169 ? -55.757 -71.177 27.163 -3.28 0 H
ATOM 18726 O O . GLY H . 167 ? -50.900 -72.862 29.052 -2.14 0 H
ATOM 18878 C CG2 . THR H . 187 ? -54.010 -75.645 31.468 0.00 0 H
ATOM 17084 O OD1 . ASP L . 172 ? -54.634 -72.083 19.283 -1.48 0 L
ATOM 18725 C C . GLY H . 167 ? -50.829 -72.786 27.822 0.00 0 H
ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H
ATOM 16840 O OD1 . ASN L . 143 ? -57.295 -74.737 26.292 -3.62 0 L
ATOM 17096 C CB . LYS L . 174 ? -52.234 -73.030 17.371 0.00 0 L
ATOM 18713 C C . SER H . 165 ? -46.400 -71.661 25.605 0.00 0 H
ATOM 18717 N N . SER H . 166 ? -46.346 -72.980 25.434 0.00 0 H
ATOM 18716 O OG . SER H . 165 ? -43.359 -71.131 24.714 0.00 0 H
ATOM 17100 N NZ . LYS L . 174 ? -47.317 -73.683 16.709 0.00 0 L
ATOM 18718 C CA . SER H . 166 ? -47.517 -73.735 24.981 0.00 0 H
#

2
tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2447
HEADER 6 - Hydrophobicity Score : -7.4000
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 3.1000
HEADER 9 - Real volume (approximation) : 491.8675
HEADER 9 - Real volume (approximation) : 474.6230
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7

2
tests/reference_output/3VI4_out/pockets/pocket128_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 128:
6 - Hydrophobicity Score : 25.0000
7 - Polarity Score : 8
8 - Amino Acid based volume Score : 4.5000
9 - Pocket volume (Monte Carlo) : 433.0090
9 - Pocket volume (Monte Carlo) : 422.8404
10 -Pocket volume (convex hull) : 45.7449
11 - Charge Score : -1
12 - Local hydrophobic density Score : 20.6087

2
tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1752
HEADER 6 - Hydrophobicity Score : 25.0000
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 4.5000
HEADER 9 - Real volume (approximation) : 433.0090
HEADER 9 - Real volume (approximation) : 422.8404
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 20.6087
HEADER 12 - Number of apolar alpha sphere : 23

2
tests/reference_output/3VI4_out/pockets/pocket129_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 129:
6 - Hydrophobicity Score : -9.5714
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.2857
9 - Pocket volume (Monte Carlo) : 213.8664
9 - Pocket volume (Monte Carlo) : 214.5620
10 -Pocket volume (convex hull) : 6.5323
11 - Charge Score : 1
12 - Local hydrophobic density Score : 1.0000

2
tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1051
HEADER 6 - Hydrophobicity Score : -9.5714
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.2857
HEADER 9 - Real volume (approximation) : 213.8664
HEADER 9 - Real volume (approximation) : 214.5620
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2

2
tests/reference_output/3VI4_out/pockets/pocket12_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 12:
6 - Hydrophobicity Score : 28.8750
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.1250
9 - Pocket volume (Monte Carlo) : 311.3338
9 - Pocket volume (Monte Carlo) : 302.7495
10 -Pocket volume (convex hull) : 9.5733
11 - Charge Score : -1
12 - Local hydrophobic density Score : 15.0000

2
tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1060
HEADER 6 - Hydrophobicity Score : 28.8750
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.1250
HEADER 9 - Real volume (approximation) : 311.3338
HEADER 9 - Real volume (approximation) : 302.7495
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 15.0000
HEADER 12 - Number of apolar alpha sphere : 16

2
tests/reference_output/3VI4_out/pockets/pocket130_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 130:
6 - Hydrophobicity Score : 16.8571
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.4286
9 - Pocket volume (Monte Carlo) : 358.9691
9 - Pocket volume (Monte Carlo) : 357.2821
10 -Pocket volume (convex hull) : 23.5281
11 - Charge Score : 2
12 - Local hydrophobic density Score : 7.0000

2
tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3034
HEADER 6 - Hydrophobicity Score : 16.8571
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.4286
HEADER 9 - Real volume (approximation) : 358.9691
HEADER 9 - Real volume (approximation) : 357.2821
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 7.0000
HEADER 12 - Number of apolar alpha sphere : 8

2
tests/reference_output/3VI4_out/pockets/pocket131_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 131:
6 - Hydrophobicity Score : 3.1250
7 - Polarity Score : 7
8 - Amino Acid based volume Score : 3.5000
9 - Pocket volume (Monte Carlo) : 230.1242
9 - Pocket volume (Monte Carlo) : 232.8021
10 -Pocket volume (convex hull) : 10.0692
11 - Charge Score : 0
12 - Local hydrophobic density Score : 7.0000

2
tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1266
HEADER 6 - Hydrophobicity Score : 3.1250
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.5000
HEADER 9 - Real volume (approximation) : 230.1242
HEADER 9 - Real volume (approximation) : 232.8021
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 7.0000
HEADER 12 - Number of apolar alpha sphere : 8

2
tests/reference_output/3VI4_out/pockets/pocket132_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 132:
6 - Hydrophobicity Score : -35.8333
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 3.5000
9 - Pocket volume (Monte Carlo) : 205.8570
9 - Pocket volume (Monte Carlo) : 205.3240
10 -Pocket volume (convex hull) : 3.2669
11 - Charge Score : -2
12 - Local hydrophobic density Score : 6.0000

2
tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3691
HEADER 6 - Hydrophobicity Score : -35.8333
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.5000
HEADER 9 - Real volume (approximation) : 205.8570
HEADER 9 - Real volume (approximation) : 205.3240
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7

2
tests/reference_output/3VI4_out/pockets/pocket133_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 133:
6 - Hydrophobicity Score : 17.0000
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 2.9000
9 - Pocket volume (Monte Carlo) : 321.7182
9 - Pocket volume (Monte Carlo) : 323.4054
10 -Pocket volume (convex hull) : 19.0817
11 - Charge Score : -1
12 - Local hydrophobic density Score : 5.0000

2
tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0856
HEADER 6 - Hydrophobicity Score : 17.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 2.9000
HEADER 9 - Real volume (approximation) : 321.7182
HEADER 9 - Real volume (approximation) : 323.4054
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6

2
tests/reference_output/3VI4_out/pockets/pocket134_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 134:
6 - Hydrophobicity Score : 32.4545
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.0909
9 - Pocket volume (Monte Carlo) : 373.9048
9 - Pocket volume (Monte Carlo) : 369.7729
10 -Pocket volume (convex hull) : 35.7624
11 - Charge Score : 2
12 - Local hydrophobic density Score : 14.0000

2
tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1862
HEADER 6 - Hydrophobicity Score : 32.4545
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.0909
HEADER 9 - Real volume (approximation) : 373.9048
HEADER 9 - Real volume (approximation) : 369.7729
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 15

30
tests/reference_output/3VI4_out/pockets/pocket135_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 135:
6 - Hydrophobicity Score : 32.5714
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 4.7143
9 - Pocket volume (Monte Carlo) : 325.4151
9 - Pocket volume (Monte Carlo) : 319.1556
10 -Pocket volume (convex hull) : 8.7353
11 - Charge Score : 1
12 - Local hydrophobic density Score : 8.0000
@@ -39,18 +39,18 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 17264 N NE2 . HIS E . 194 ? -71.761 -62.833 51.070 -3.28 0 E
ATOM 16988 N NH1 . ARG E . 160 ? -76.793 -64.311 47.371 -3.45 0 E
ATOM 17263 C CE1 . HIS E . 194 ? -72.851 -63.571 51.371 0.00 0 E
ATOM 17221 O OE1 . GLU E . 190 ? -70.895 -60.221 50.609 -2.55 0 E
ATOM 16985 C CD . ARG E . 160 ? -75.776 -62.957 45.044 0.00 0 E
ATOM 16951 C CD1 . ILE E . 155 ? -71.201 -64.291 45.697 0.00 0 E
ATOM 17222 O OE2 . GLU E . 190 ? -72.060 -58.484 51.242 0.00 0 E
ATOM 17006 N ND2 . ASN E . 162 ? -74.477 -56.835 42.905 0.00 0 E
ATOM 17220 C CD . GLU E . 190 ? -70.992 -58.997 50.862 0.00 0 E
ATOM 17219 C CG . GLU E . 190 ? -69.783 -58.082 50.707 0.00 0 E
ATOM 17189 C CD2 . LEU E . 186 ? -68.466 -60.288 45.620 0.00 0 E
ATOM 17003 C CB . ASN E . 162 ? -72.914 -58.154 41.601 0.00 0 E
ATOM 16983 C CB . ARG E . 160 ? -74.321 -63.630 43.090 0.00 0 E
ATOM 17173 C CD1 . LEU E . 184 ? -68.999 -62.114 41.715 0.00 0 E
ATOM 17264 N NE2 . HIS L . 194 ? -71.761 -62.833 51.070 -3.28 0 L
ATOM 16988 N NH1 . ARG L . 160 ? -76.793 -64.311 47.371 -3.45 0 L
ATOM 17263 C CE1 . HIS L . 194 ? -72.851 -63.571 51.371 0.00 0 L
ATOM 17221 O OE1 . GLU L . 190 ? -70.895 -60.221 50.609 -2.55 0 L
ATOM 16985 C CD . ARG L . 160 ? -75.776 -62.957 45.044 0.00 0 L
ATOM 16951 C CD1 . ILE L . 155 ? -71.201 -64.291 45.697 0.00 0 L
ATOM 17222 O OE2 . GLU L . 190 ? -72.060 -58.484 51.242 0.00 0 L
ATOM 17006 N ND2 . ASN L . 162 ? -74.477 -56.835 42.905 0.00 0 L
ATOM 17220 C CD . GLU L . 190 ? -70.992 -58.997 50.862 0.00 0 L
ATOM 17219 C CG . GLU L . 190 ? -69.783 -58.082 50.707 0.00 0 L
ATOM 17189 C CD2 . LEU L . 186 ? -68.466 -60.288 45.620 0.00 0 L
ATOM 17003 C CB . ASN L . 162 ? -72.914 -58.154 41.601 0.00 0 L
ATOM 16983 C CB . ARG L . 160 ? -74.321 -63.630 43.090 0.00 0 L
ATOM 17173 C CD1 . LEU L . 184 ? -68.999 -62.114 41.715 0.00 0 L
#

2
tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1365
HEADER 6 - Hydrophobicity Score : 32.5714
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 4.7143
HEADER 9 - Real volume (approximation) : 325.4151
HEADER 9 - Real volume (approximation) : 319.1556
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 8.0000
HEADER 12 - Number of apolar alpha sphere : 9

14
tests/reference_output/3VI4_out/pockets/pocket136_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 136:
6 - Hydrophobicity Score : -5.7273
7 - Polarity Score : 8
8 - Amino Acid based volume Score : 4.0909
9 - Pocket volume (Monte Carlo) : 204.0291
9 - Pocket volume (Monte Carlo) : 204.6818
10 -Pocket volume (convex hull) : 13.8129
11 - Charge Score : -1
12 - Local hydrophobic density Score : 20.0000
@@ -46,21 +46,21 @@ ATOM 13540 C CB . SER D . 158 ? -63.690 -44.609 -13.823 0.00 0
ATOM 13226 O OD1 . ASP D . 120 ? -60.527 -42.681 -14.100 -1.07 0 D
ATOM 13229 C CA . TYR D . 121 ? -59.664 -40.582 -17.716 0.00 0 D
ATOM 12930 C CB . LYS D . 85 ? -67.877 -40.258 -10.132 0.00 0 D
ATOM 15998 N ND2 . ASN E . 33 ? -68.546 -42.836 -12.747 -3.28 0 E
ATOM 15998 N ND2 . ASN L . 33 ? -68.546 -42.836 -12.747 -3.28 0 L
ATOM 12928 C C . LYS D . 85 ? -67.330 -38.230 -11.540 0.00 0 D
ATOM 13223 O O . ASP D . 120 ? -60.258 -38.848 -15.616 -3.21 0 D
ATOM 16029 O OH . TYR E . 37 ? -67.057 -43.917 -10.638 0.00 0 E
ATOM 16029 O OH . TYR L . 37 ? -67.057 -43.917 -10.638 0.00 0 L
ATOM 12957 C CG . PRO D . 88 ? -65.058 -39.142 -19.081 0.00 0 D
ATOM 13245 C CG . PRO D . 122 ? -62.964 -41.802 -20.306 0.00 0 D
ATOM 12938 O O . LEU D . 86 ? -65.689 -37.906 -14.766 -2.55 0 D
ATOM 13240 N N . PRO D . 122 ? -60.905 -42.046 -19.257 0.00 0 D
ATOM 15996 C CG . ASN E . 33 ? -69.207 -43.661 -13.545 0.00 0 E
ATOM 15995 C CB . ASN E . 33 ? -69.732 -43.060 -14.840 0.00 0 E
ATOM 15996 C CG . ASN L . 33 ? -69.207 -43.661 -13.545 0.00 0 L
ATOM 15995 C CB . ASN L . 33 ? -69.732 -43.060 -14.840 0.00 0 L
ATOM 13539 O O . SER D . 158 ? -64.746 -46.785 -15.573 -3.62 0 D
ATOM 16010 N ND2 . ASN E . 35 ? -67.197 -46.471 -13.768 0.00 0 E
ATOM 16010 N ND2 . ASN L . 35 ? -67.197 -46.471 -13.768 0.00 0 L
ATOM 13546 C CB . ASP D . 159 ? -64.176 -45.649 -18.754 0.00 0 D
ATOM 13542 N N . ASP D . 159 ? -62.902 -46.247 -16.755 0.00 0 D
ATOM 13549 O OD2 . ASP D . 159 ? -66.198 -45.451 -19.957 -4.02 0 D
ATOM 12958 C CD . PRO D . 88 ? -66.255 -38.588 -18.378 0.00 0 D
ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E
ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L
#

2
tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1306
HEADER 6 - Hydrophobicity Score : -5.7273
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 4.0909
HEADER 9 - Real volume (approximation) : 204.0291
HEADER 9 - Real volume (approximation) : 204.6818
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 20.0000
HEADER 12 - Number of apolar alpha sphere : 21

38
tests/reference_output/3VI4_out/pockets/pocket137_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 137:
6 - Hydrophobicity Score : 21.0000
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.2000
9 - Pocket volume (Monte Carlo) : 201.9263
9 - Pocket volume (Monte Carlo) : 193.2997
10 -Pocket volume (convex hull) : 7.4799
11 - Charge Score : 0
12 - Local hydrophobic density Score : 6.0000
@@ -39,22 +39,22 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 18948 N N . THR F . 197 ? -40.168 -75.075 39.493 -1.51 0 F
ATOM 18929 O O . PRO F . 194 ? -42.717 -77.816 43.261 -0.14 0 F
ATOM 18936 O O . SER F . 195 ? -39.823 -78.531 41.971 -2.28 0 F
ATOM 18953 O OG1 . THR F . 197 ? -38.459 -73.393 40.750 -0.81 0 F
ATOM 19075 C CD . LYS F . 214 ? -41.436 -70.328 44.271 0.00 0 F
ATOM 19099 C CD . PRO F . 217 ? -46.779 -75.085 46.082 0.00 0 F
ATOM 19077 N NZ . LYS F . 214 ? -40.819 -70.204 46.701 0.00 0 F
ATOM 18949 C CA . THR F . 197 ? -40.650 -73.716 39.733 0.00 0 F
ATOM 18954 C CG2 . THR F . 197 ? -39.969 -71.509 40.740 0.00 0 F
ATOM 19091 C CG1 . VAL F . 216 ? -45.939 -72.461 48.031 0.00 0 F
ATOM 19074 C CG . LYS F . 214 ? -42.470 -69.944 43.219 0.00 0 F
ATOM 19076 C CE . LYS F . 214 ? -41.819 -69.830 45.661 0.00 0 F
ATOM 19081 O O . ILE F . 215 ? -46.638 -72.447 42.892 -1.07 0 F
ATOM 18955 N N . VAL F . 198 ? -42.744 -72.859 38.840 0.00 0 F
ATOM 18930 C CB . PRO F . 194 ? -45.501 -77.722 43.805 0.00 0 F
ATOM 18920 N NE1 . TRP F . 193 ? -46.643 -74.896 41.371 0.00 0 F
ATOM 18942 O O . GLU F . 196 ? -42.182 -76.064 39.750 -2.14 0 F
ATOM 19087 C CA . VAL F . 216 ? -46.846 -72.114 45.684 0.00 0 F
ATOM 18948 N N . THR H . 197 ? -40.168 -75.075 39.493 -1.51 0 H
ATOM 18929 O O . PRO H . 194 ? -42.717 -77.816 43.261 -0.14 0 H
ATOM 18936 O O . SER H . 195 ? -39.823 -78.531 41.971 -2.28 0 H
ATOM 18953 O OG1 . THR H . 197 ? -38.459 -73.393 40.750 -0.81 0 H
ATOM 19075 C CD . LYS H . 214 ? -41.436 -70.328 44.271 0.00 0 H
ATOM 19099 C CD . PRO H . 217 ? -46.779 -75.085 46.082 0.00 0 H
ATOM 19077 N NZ . LYS H . 214 ? -40.819 -70.204 46.701 0.00 0 H
ATOM 18949 C CA . THR H . 197 ? -40.650 -73.716 39.733 0.00 0 H
ATOM 18954 C CG2 . THR H . 197 ? -39.969 -71.509 40.740 0.00 0 H
ATOM 19091 C CG1 . VAL H . 216 ? -45.939 -72.461 48.031 0.00 0 H
ATOM 19074 C CG . LYS H . 214 ? -42.470 -69.944 43.219 0.00 0 H
ATOM 19076 C CE . LYS H . 214 ? -41.819 -69.830 45.661 0.00 0 H
ATOM 19081 O O . ILE H . 215 ? -46.638 -72.447 42.892 -1.07 0 H
ATOM 18955 N N . VAL H . 198 ? -42.744 -72.859 38.840 0.00 0 H
ATOM 18930 C CB . PRO H . 194 ? -45.501 -77.722 43.805 0.00 0 H
ATOM 18920 N NE1 . TRP H . 193 ? -46.643 -74.896 41.371 0.00 0 H
ATOM 18942 O O . GLU H . 196 ? -42.182 -76.064 39.750 -2.14 0 H
ATOM 19087 C CA . VAL H . 216 ? -46.846 -72.114 45.684 0.00 0 H
#

2
tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3355
HEADER 6 - Hydrophobicity Score : 21.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.2000
HEADER 9 - Real volume (approximation) : 201.9263
HEADER 9 - Real volume (approximation) : 193.2997
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7

2
tests/reference_output/3VI4_out/pockets/pocket138_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 138:
6 - Hydrophobicity Score : 9.5000
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.3333
9 - Pocket volume (Monte Carlo) : 192.9514
9 - Pocket volume (Monte Carlo) : 190.7603
10 -Pocket volume (convex hull) : 1.7771
11 - Charge Score : -1
12 - Local hydrophobic density Score : 10.0000

2
tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1501
HEADER 6 - Hydrophobicity Score : 9.5000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.3333
HEADER 9 - Real volume (approximation) : 192.9514
HEADER 9 - Real volume (approximation) : 190.7603
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11

2
tests/reference_output/3VI4_out/pockets/pocket139_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 139:
6 - Hydrophobicity Score : 18.8333
7 - Polarity Score : 2
8 - Amino Acid based volume Score : 4.0000
9 - Pocket volume (Monte Carlo) : 192.1752
9 - Pocket volume (Monte Carlo) : 195.8279
10 -Pocket volume (convex hull) : 4.0623
11 - Charge Score : 2
12 - Local hydrophobic density Score : 4.0000

2
tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3014
HEADER 6 - Hydrophobicity Score : 18.8333
HEADER 7 - Polarity Score : 2
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 192.1752
HEADER 9 - Real volume (approximation) : 195.8279
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5

2
tests/reference_output/3VI4_out/pockets/pocket13_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 13:
6 - Hydrophobicity Score : 36.1000
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.6000
9 - Pocket volume (Monte Carlo) : 130.3672
9 - Pocket volume (Monte Carlo) : 129.9581
10 -Pocket volume (convex hull) : 5.2242
11 - Charge Score : 0
12 - Local hydrophobic density Score : 4.0000

2
tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1130
HEADER 6 - Hydrophobicity Score : 36.1000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.6000
HEADER 9 - Real volume (approximation) : 130.3672
HEADER 9 - Real volume (approximation) : 129.9581
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5

2
tests/reference_output/3VI4_out/pockets/pocket140_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 140:
6 - Hydrophobicity Score : -21.0000
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 3.5714
9 - Pocket volume (Monte Carlo) : 302.2091
9 - Pocket volume (Monte Carlo) : 305.9485
10 -Pocket volume (convex hull) : 7.3524
11 - Charge Score : -4
12 - Local hydrophobic density Score : 2.0000

2
tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4193
HEADER 6 - Hydrophobicity Score : -21.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.5714
HEADER 9 - Real volume (approximation) : 302.2091
HEADER 9 - Real volume (approximation) : 305.9485
HEADER 10 - Charge Score : -4
HEADER 11 - Local hydrophobic density Score : 2.0000
HEADER 12 - Number of apolar alpha sphere : 3

2
tests/reference_output/3VI4_out/pockets/pocket141_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 141:
6 - Hydrophobicity Score : 28.4286
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.4286
9 - Pocket volume (Monte Carlo) : 283.2307
9 - Pocket volume (Monte Carlo) : 277.2568
10 -Pocket volume (convex hull) : 8.1232
11 - Charge Score : 0
12 - Local hydrophobic density Score : 17.0000

2
tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.7263
HEADER 6 - Hydrophobicity Score : 28.4286
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.4286
HEADER 9 - Real volume (approximation) : 283.2307
HEADER 9 - Real volume (approximation) : 277.2568
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 17.0000
HEADER 12 - Number of apolar alpha sphere : 18

38
tests/reference_output/3VI4_out/pockets/pocket142_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 142:
6 - Hydrophobicity Score : -10.0000
7 - Polarity Score : 7
8 - Amino Acid based volume Score : 4.8750
9 - Pocket volume (Monte Carlo) : 361.5115
9 - Pocket volume (Monte Carlo) : 362.9332
10 -Pocket volume (convex hull) : 14.5803
11 - Charge Score : 0
12 - Local hydrophobic density Score : 4.0000
@@ -39,22 +39,22 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 21310 C CG . LYS H . 63 ? 32.093 -20.458 -67.810 0.00 0 H
ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H
ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H
ATOM 21300 C CB . GLU H . 62 ? 35.029 -16.849 -64.345 0.00 0 H
ATOM 21305 N N . LYS H . 63 ? 32.819 -17.607 -66.570 0.00 0 H
ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G
ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G
ATOM 21296 N N . GLU H . 62 ? 32.577 -16.600 -63.906 -1.09 0 H
ATOM 19882 C CD . PRO G . 100 ? 31.813 -20.996 -59.780 0.00 0 G
ATOM 21303 O OE1 . GLU H . 62 ? 37.911 -17.118 -63.462 0.00 0 H
ATOM 21301 C CG . GLU H . 62 ? 35.800 -15.982 -63.363 0.00 0 H
ATOM 19867 O O . TYR G . 99 ? 32.822 -20.131 -57.288 0.00 0 G
ATOM 19868 C CB . TYR G . 99 ? 31.282 -17.657 -56.518 0.00 0 G
ATOM 21279 O O . TYR H . 60 ? 31.386 -14.863 -61.004 0.00 0 H
ATOM 19866 C C . TYR G . 99 ? 31.650 -19.868 -57.580 0.00 0 G
ATOM 21332 C CE . LYS H . 65 ? 35.056 -12.403 -62.952 0.00 0 H
ATOM 21333 N NZ . LYS H . 65 ? 36.024 -11.698 -62.072 -0.59 0 H
ATOM 19876 N N . PRO G . 100 ? 31.100 -20.212 -58.755 0.00 0 G
ATOM 21310 C CG . LYS F . 63 ? 32.093 -20.458 -67.810 0.00 0 F
ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F
ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F
ATOM 21300 C CB . GLU F . 62 ? 35.029 -16.849 -64.345 0.00 0 F
ATOM 21305 N N . LYS F . 63 ? 32.819 -17.607 -66.570 0.00 0 F
ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E
ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E
ATOM 21296 N N . GLU F . 62 ? 32.577 -16.600 -63.906 -1.09 0 F
ATOM 19882 C CD . PRO E . 100 ? 31.813 -20.996 -59.780 0.00 0 E
ATOM 21303 O OE1 . GLU F . 62 ? 37.911 -17.118 -63.462 0.00 0 F
ATOM 21301 C CG . GLU F . 62 ? 35.800 -15.982 -63.363 0.00 0 F
ATOM 19867 O O . TYR E . 99 ? 32.822 -20.131 -57.288 0.00 0 E
ATOM 19868 C CB . TYR E . 99 ? 31.282 -17.657 -56.518 0.00 0 E
ATOM 21279 O O . TYR F . 60 ? 31.386 -14.863 -61.004 0.00 0 F
ATOM 19866 C C . TYR E . 99 ? 31.650 -19.868 -57.580 0.00 0 E
ATOM 21332 C CE . LYS F . 65 ? 35.056 -12.403 -62.952 0.00 0 F
ATOM 21333 N NZ . LYS F . 65 ? 36.024 -11.698 -62.072 -0.59 0 F
ATOM 19876 N N . PRO E . 100 ? 31.100 -20.212 -58.755 0.00 0 E
#

2
tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2229
HEADER 6 - Hydrophobicity Score : -10.0000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.8750
HEADER 9 - Real volume (approximation) : 361.5115
HEADER 9 - Real volume (approximation) : 362.9332
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5

32
tests/reference_output/3VI4_out/pockets/pocket143_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 143:
6 - Hydrophobicity Score : 17.4000
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 3.2000
9 - Pocket volume (Monte Carlo) : 304.3489
9 - Pocket volume (Monte Carlo) : 314.3203
10 -Pocket volume (convex hull) : 4.2860
11 - Charge Score : 1
12 - Local hydrophobic density Score : 4.0000
@@ -39,19 +39,19 @@ _atom_site.Cartn_z
_atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
ATOM 17483 C CD2 . HIS F . 3 ? -44.249 -46.239 6.799 0.00 0 F
ATOM 17638 O OG1 . THR F . 25 ? -43.236 -43.388 3.715 -2.55 0 F
ATOM 17468 N NE2 . GLN F . 1 ? -39.478 -50.338 1.523 0.00 0 F
ATOM 17480 C CB . HIS F . 3 ? -44.931 -46.246 4.241 0.00 0 F
ATOM 17482 N ND1 . HIS F . 3 ? -45.659 -47.770 6.102 -0.17 0 F
ATOM 17465 C CG . GLN F . 1 ? -41.325 -49.434 0.223 0.00 0 F
ATOM 17472 O O . VAL F . 2 ? -46.598 -47.931 1.821 -1.62 0 F
ATOM 17481 C CG . HIS F . 3 ? -44.931 -46.716 5.681 0.00 0 F
ATOM 17463 O O . GLN F . 1 ? -43.550 -46.541 0.428 -3.21 0 F
ATOM 17464 C CB . GLN F . 1 ? -41.649 -48.246 -0.663 0.00 0 F
ATOM 17466 C CD . GLN F . 1 ? -39.829 -49.599 0.469 0.00 0 F
ATOM 17641 C CA . GLY F . 26 ? -43.317 -43.208 -1.120 0.00 0 F
ATOM 17637 C CB . THR F . 25 ? -42.836 -42.180 3.046 0.00 0 F
ATOM 17640 N N . GLY F . 26 ? -43.378 -42.288 0.007 0.00 0 F
ATOM 17467 O OE1 . GLN F . 1 ? -38.998 -49.080 -0.285 -0.14 0 F
ATOM 17483 C CD2 . HIS H . 3 ? -44.249 -46.239 6.799 0.00 0 H
ATOM 17638 O OG1 . THR H . 25 ? -43.236 -43.388 3.715 -2.55 0 H
ATOM 17468 N NE2 . GLN H . 1 ? -39.478 -50.338 1.523 0.00 0 H
ATOM 17480 C CB . HIS H . 3 ? -44.931 -46.246 4.241 0.00 0 H
ATOM 17482 N ND1 . HIS H . 3 ? -45.659 -47.770 6.102 -0.17 0 H
ATOM 17465 C CG . GLN H . 1 ? -41.325 -49.434 0.223 0.00 0 H
ATOM 17472 O O . VAL H . 2 ? -46.598 -47.931 1.821 -1.62 0 H
ATOM 17481 C CG . HIS H . 3 ? -44.931 -46.716 5.681 0.00 0 H
ATOM 17463 O O . GLN H . 1 ? -43.550 -46.541 0.428 -3.21 0 H
ATOM 17464 C CB . GLN H . 1 ? -41.649 -48.246 -0.663 0.00 0 H
ATOM 17466 C CD . GLN H . 1 ? -39.829 -49.599 0.469 0.00 0 H
ATOM 17641 C CA . GLY H . 26 ? -43.317 -43.208 -1.120 0.00 0 H
ATOM 17637 C CB . THR H . 25 ? -42.836 -42.180 3.046 0.00 0 H
ATOM 17640 N N . GLY H . 26 ? -43.378 -42.288 0.007 0.00 0 H
ATOM 17467 O OE1 . GLN H . 1 ? -38.998 -49.080 -0.285 -0.14 0 H
#

2
tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1763
HEADER 6 - Hydrophobicity Score : 17.4000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 3.2000
HEADER 9 - Real volume (approximation) : 304.3489
HEADER 9 - Real volume (approximation) : 314.3203
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5

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