pub_soft/fpocket
3
0
Fork 0
mirror of https://github.com/Discngine/fpocket.git synced 2026-06-04 20:04:22 +08:00
Code Issues Packages Projects Releases Wiki Activity

Compare commits

base: pub_soft:4.1.5
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
..
compare: pub_soft:4.2.2
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

14 Commits
4.1.5 ... 4.2.2

Author SHA1 Message Date
Peter Schmidtke
6c7c55dfdd Merge pull request #157 from Discngine/issue-151 
issue-151 fix of chain reading atoms in read_mmcif & descriptor outpu…
 2024-09-09 14:20:23 +02:00
Peter Schmidtke
fdd5a7d14e issue-151 fix of chain reading atoms in read_mmcif & descriptor output writing 2024-09-09 12:14:06 +00:00
Peter Schmidtke
9fdba19dd7 Merge pull request #154 from Discngine/issue-151 
Bugfix of wrong atom_site parsing
 2024-09-04 10:02:25 +02:00
Peter Schmidtke
4810330d32 fixes in molfile abi version 2024-07-23 15:01:04 +00:00
Peter Schmidtke
251065b939 Merge pull request #147 from pegerto/m1_modfile 
compile M1/M2 chip molfile plugin
 2024-07-23 10:24:59 +02:00
pschmidtke
c75e2d7f98 adding osx shared libraries 2024-07-23 10:00:35 +02:00
Peter Schmidtke
0e8b195945 issue-151 fix 2024-07-23 07:39:34 +00:00
Pegerto Fernandez
4f54a742c2 small readme commit 2024-06-13 10:00:23 +01:00
Pegerto Fernandez
6c5db32fdd compile M1/M2 chip molfile fork 2024-06-13 09:53:20 +01:00
Peter Schmidtke
9f2f379997 Merge pull request #144 from Discngine/ms-4.2 
Bug fixes for 4.2 release
 2024-04-08 12:08:48 +02:00
Peter Schmidtke
6e66d3677c Added default dockerfile 2024-04-08 09:53:46 +00:00
Peter Schmidtke
146f76e8f8 Update readme 2024-04-08 09:52:17 +00:00
Peter Schmidtke
f792bff126 fixing MSE and Se issues 2024-04-08 09:42:28 +00:00
pschmidtke
d42000c72f getting rid of hexnum writing for cif 2024-04-08 09:00:55 +02:00
1004 changed files with 68330 additions and 57106 deletions
Expand all files Collapse all files

22
Dockerfile Normal file
View File

@@ -0,0 +1,22 @@
FROM debian:bookworm-slim
RUN groupadd -r fpocket && useradd --no-log-init -r -g fpocket fpocket
RUN apt update -y && apt install -y gcc g++ make libnetcdf-dev && rm -rf /var/lib/apt/lists/*
# all of this mess is essentially to have a minimalistic build at the end
COPY makefile /opt/fpocket/
COPY src /opt/fpocket/src
COPY man /opt/fpocket/man
COPY headers /opt/fpocket/headers
COPY obj /opt/fpocket/obj
COPY scripts /opt/fpocket/scripts
COPY bin /opt/fpocket/bin
COPY plugins/LINUXAMD64 /opt/fpocket/plugins/LINUXAMD64
COPY plugins/include /opt/fpocket/plugins/include
COPY plugins/noarch /opt/fpocket/plugins/noarch
WORKDIR /opt/fpocket
RUN make && make install && make clean
USER fpocket
WORKDIR /tmp
CMD ["fpocket"]

9
README.md
View File

@@ -81,10 +81,10 @@ docker build -t fpocket/fpocket .
This will build fpocket into your local fpocket/fpocket image. You can then run fpocket/mdpocket etc using:
```bash
docker run -v `pwd`:/WORKDIR fpocket/fpocket fpocket -f data/sample/1UYD.pdb
docker run -v `pwd`:/workdir fpocket/fpocket fpocket -f /workdir/yourfile.pdb
```
Here you mount your current directory with your input files into the preconfigured `/WORKDIR` in the docker container and then run fpocket on a file in that mounted folder.
Here you mount your current directory with your input files into the preconfigured `/workdir` in the docker container and then run fpocket on a file in that mounted folder. Make sure that the folder is writeable to others if you run it through docker.
### Installing
@@ -107,6 +107,11 @@ make ARCH=MACOSXX86_64
sudo make install
```
For M1 and M2, use the MACOSXARM64 architecture:
```
ARCH=MACOSXARM64 make
```
#### Using conda
There's also a conda package of fpocket available thanks to Simon Bray. You can install fpocket using conda with:

10785
data/sample/6a5k.cif Normal file
View File

File diff suppressed because it is too large Load Diff

4
headers/descriptors.h
View File

@@ -81,8 +81,8 @@ typedef struct s_desc
characterChain2, /**< 0 if protein, 1 if nucl acid pocket, 2 if HETATM pocket*/
numResChain1, /**<number of resdiues on chain 1*/
numResChain2; /**<number of res on chain 2*/
char nameChain1[2], /**<name of the first chain in contact with the pocket*/
nameChain2[2]; /**<name of the second chain in contact with the pocket, if there is*/
char nameChain1[255], /**<name of the first chain in contact with the pocket*/
nameChain2[255]; /**<name of the second chain in contact with the pocket, if there is*/
char ligTag[8]; /**<het atom tag of ligands situated in the pocket*/
} s_desc ;

2
makefile
View File

@@ -1,7 +1,7 @@
#------------------------------------------------------------
# Makefile.
#------------------------------------------------------------
#ARCH = MACOSXX86_64
# ARCH = MACOSXX86_64
ARCH = LINUXAMD64
export ARCH

BIN
plugins/LINUXAMD64/molfile/libmolfile_plugin.a
View File

Binary file not shown.

BIN
plugins/LINUXAMD64/molfile/pdbxplugin.so
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/abinitplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/amiraplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/avsplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/babelplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/basissetplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/bgfplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/binposplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/biomoccaplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/brixplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/carplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/ccp4plugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/corplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/cpmdplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/crdplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/cubeplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/dcdplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/dlpolyplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/dsn6plugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/dtrplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/dxplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/edmplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/fs4plugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/gamessplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/graspplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/grdplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/gridplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/gromacsplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/jsplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/lammpsplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/libmolfile_plugin.a Normal file
View File

Binary file not shown.

415
plugins/MACOSXARM64/molfile/libmolfile_plugin.h Normal file
View File

@@ -0,0 +1,415 @@
#ifndef LIBMOLFILE_PLUGIN_H
#define LIBMOLFILE_PLUGIN_H
#include "vmdplugin.h"
#ifdef __cplusplus
extern "C" {
#endif
extern int molfile_abinitplugin_init(void);
extern int molfile_abinitplugin_register(void *, vmdplugin_register_cb);
extern int molfile_abinitplugin_fini(void);
extern int molfile_amiraplugin_init(void);
extern int molfile_amiraplugin_register(void *, vmdplugin_register_cb);
extern int molfile_amiraplugin_fini(void);
extern int molfile_avsplugin_init(void);
extern int molfile_avsplugin_register(void *, vmdplugin_register_cb);
extern int molfile_avsplugin_fini(void);
extern int molfile_babelplugin_init(void);
extern int molfile_babelplugin_register(void *, vmdplugin_register_cb);
extern int molfile_babelplugin_fini(void);
extern int molfile_basissetplugin_init(void);
extern int molfile_basissetplugin_register(void *, vmdplugin_register_cb);
extern int molfile_basissetplugin_fini(void);
extern int molfile_bgfplugin_init(void);
extern int molfile_bgfplugin_register(void *, vmdplugin_register_cb);
extern int molfile_bgfplugin_fini(void);
extern int molfile_binposplugin_init(void);
extern int molfile_binposplugin_register(void *, vmdplugin_register_cb);
extern int molfile_binposplugin_fini(void);
extern int molfile_biomoccaplugin_init(void);
extern int molfile_biomoccaplugin_register(void *, vmdplugin_register_cb);
extern int molfile_biomoccaplugin_fini(void);
extern int molfile_brixplugin_init(void);
extern int molfile_brixplugin_register(void *, vmdplugin_register_cb);
extern int molfile_brixplugin_fini(void);
extern int molfile_carplugin_init(void);
extern int molfile_carplugin_register(void *, vmdplugin_register_cb);
extern int molfile_carplugin_fini(void);
extern int molfile_ccp4plugin_init(void);
extern int molfile_ccp4plugin_register(void *, vmdplugin_register_cb);
extern int molfile_ccp4plugin_fini(void);
extern int molfile_corplugin_init(void);
extern int molfile_corplugin_register(void *, vmdplugin_register_cb);
extern int molfile_corplugin_fini(void);
extern int molfile_cpmdplugin_init(void);
extern int molfile_cpmdplugin_register(void *, vmdplugin_register_cb);
extern int molfile_cpmdplugin_fini(void);
extern int molfile_crdplugin_init(void);
extern int molfile_crdplugin_register(void *, vmdplugin_register_cb);
extern int molfile_crdplugin_fini(void);
extern int molfile_cubeplugin_init(void);
extern int molfile_cubeplugin_register(void *, vmdplugin_register_cb);
extern int molfile_cubeplugin_fini(void);
extern int molfile_dcdplugin_init(void);
extern int molfile_dcdplugin_register(void *, vmdplugin_register_cb);
extern int molfile_dcdplugin_fini(void);
extern int molfile_dlpolyplugin_init(void);
extern int molfile_dlpolyplugin_register(void *, vmdplugin_register_cb);
extern int molfile_dlpolyplugin_fini(void);
extern int molfile_dsn6plugin_init(void);
extern int molfile_dsn6plugin_register(void *, vmdplugin_register_cb);
extern int molfile_dsn6plugin_fini(void);
extern int molfile_dxplugin_init(void);
extern int molfile_dxplugin_register(void *, vmdplugin_register_cb);
extern int molfile_dxplugin_fini(void);
extern int molfile_edmplugin_init(void);
extern int molfile_edmplugin_register(void *, vmdplugin_register_cb);
extern int molfile_edmplugin_fini(void);
extern int molfile_fs4plugin_init(void);
extern int molfile_fs4plugin_register(void *, vmdplugin_register_cb);
extern int molfile_fs4plugin_fini(void);
extern int molfile_gamessplugin_init(void);
extern int molfile_gamessplugin_register(void *, vmdplugin_register_cb);
extern int molfile_gamessplugin_fini(void);
extern int molfile_graspplugin_init(void);
extern int molfile_graspplugin_register(void *, vmdplugin_register_cb);
extern int molfile_graspplugin_fini(void);
extern int molfile_grdplugin_init(void);
extern int molfile_grdplugin_register(void *, vmdplugin_register_cb);
extern int molfile_grdplugin_fini(void);
extern int molfile_gridplugin_init(void);
extern int molfile_gridplugin_register(void *, vmdplugin_register_cb);
extern int molfile_gridplugin_fini(void);
extern int molfile_gromacsplugin_init(void);
extern int molfile_gromacsplugin_register(void *, vmdplugin_register_cb);
extern int molfile_gromacsplugin_fini(void);
extern int molfile_jsplugin_init(void);
extern int molfile_jsplugin_register(void *, vmdplugin_register_cb);
extern int molfile_jsplugin_fini(void);
extern int molfile_lammpsplugin_init(void);
extern int molfile_lammpsplugin_register(void *, vmdplugin_register_cb);
extern int molfile_lammpsplugin_fini(void);
extern int molfile_mapplugin_init(void);
extern int molfile_mapplugin_register(void *, vmdplugin_register_cb);
extern int molfile_mapplugin_fini(void);
extern int molfile_mdfplugin_init(void);
extern int molfile_mdfplugin_register(void *, vmdplugin_register_cb);
extern int molfile_mdfplugin_fini(void);
extern int molfile_mol2plugin_init(void);
extern int molfile_mol2plugin_register(void *, vmdplugin_register_cb);
extern int molfile_mol2plugin_fini(void);
extern int molfile_moldenplugin_init(void);
extern int molfile_moldenplugin_register(void *, vmdplugin_register_cb);
extern int molfile_moldenplugin_fini(void);
extern int molfile_molemeshplugin_init(void);
extern int molfile_molemeshplugin_register(void *, vmdplugin_register_cb);
extern int molfile_molemeshplugin_fini(void);
extern int molfile_msmsplugin_init(void);
extern int molfile_msmsplugin_register(void *, vmdplugin_register_cb);
extern int molfile_msmsplugin_fini(void);
extern int molfile_namdbinplugin_init(void);
extern int molfile_namdbinplugin_register(void *, vmdplugin_register_cb);
extern int molfile_namdbinplugin_fini(void);
extern int molfile_offplugin_init(void);
extern int molfile_offplugin_register(void *, vmdplugin_register_cb);
extern int molfile_offplugin_fini(void);
extern int molfile_parm7plugin_init(void);
extern int molfile_parm7plugin_register(void *, vmdplugin_register_cb);
extern int molfile_parm7plugin_fini(void);
extern int molfile_parmplugin_init(void);
extern int molfile_parmplugin_register(void *, vmdplugin_register_cb);
extern int molfile_parmplugin_fini(void);
extern int molfile_pbeqplugin_init(void);
extern int molfile_pbeqplugin_register(void *, vmdplugin_register_cb);
extern int molfile_pbeqplugin_fini(void);
extern int molfile_pdbplugin_init(void);
extern int molfile_pdbplugin_register(void *, vmdplugin_register_cb);
extern int molfile_pdbplugin_fini(void);
extern int molfile_pdbxplugin_init(void);
extern int molfile_pdbxplugin_register(void *, vmdplugin_register_cb);
extern int molfile_pdbxplugin_fini(void);
extern int molfile_phiplugin_init(void);
extern int molfile_phiplugin_register(void *, vmdplugin_register_cb);
extern int molfile_phiplugin_fini(void);
extern int molfile_pltplugin_init(void);
extern int molfile_pltplugin_register(void *, vmdplugin_register_cb);
extern int molfile_pltplugin_fini(void);
extern int molfile_plyplugin_init(void);
extern int molfile_plyplugin_register(void *, vmdplugin_register_cb);
extern int molfile_plyplugin_fini(void);
extern int molfile_pqrplugin_init(void);
extern int molfile_pqrplugin_register(void *, vmdplugin_register_cb);
extern int molfile_pqrplugin_fini(void);
extern int molfile_psfplugin_init(void);
extern int molfile_psfplugin_register(void *, vmdplugin_register_cb);
extern int molfile_psfplugin_fini(void);
extern int molfile_raster3dplugin_init(void);
extern int molfile_raster3dplugin_register(void *, vmdplugin_register_cb);
extern int molfile_raster3dplugin_fini(void);
extern int molfile_rst7plugin_init(void);
extern int molfile_rst7plugin_register(void *, vmdplugin_register_cb);
extern int molfile_rst7plugin_fini(void);
extern int molfile_situsplugin_init(void);
extern int molfile_situsplugin_register(void *, vmdplugin_register_cb);
extern int molfile_situsplugin_fini(void);
extern int molfile_spiderplugin_init(void);
extern int molfile_spiderplugin_register(void *, vmdplugin_register_cb);
extern int molfile_spiderplugin_fini(void);
extern int molfile_stlplugin_init(void);
extern int molfile_stlplugin_register(void *, vmdplugin_register_cb);
extern int molfile_stlplugin_fini(void);
extern int molfile_tinkerplugin_init(void);
extern int molfile_tinkerplugin_register(void *, vmdplugin_register_cb);
extern int molfile_tinkerplugin_fini(void);
extern int molfile_uhbdplugin_init(void);
extern int molfile_uhbdplugin_register(void *, vmdplugin_register_cb);
extern int molfile_uhbdplugin_fini(void);
extern int molfile_vaspchgcarplugin_init(void);
extern int molfile_vaspchgcarplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vaspchgcarplugin_fini(void);
extern int molfile_vaspoutcarplugin_init(void);
extern int molfile_vaspoutcarplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vaspoutcarplugin_fini(void);
extern int molfile_vaspparchgplugin_init(void);
extern int molfile_vaspparchgplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vaspparchgplugin_fini(void);
extern int molfile_vaspposcarplugin_init(void);
extern int molfile_vaspposcarplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vaspposcarplugin_fini(void);
extern int molfile_vasp5xdatcarplugin_init(void);
extern int molfile_vasp5xdatcarplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vasp5xdatcarplugin_fini(void);
extern int molfile_vaspxdatcarplugin_init(void);
extern int molfile_vaspxdatcarplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vaspxdatcarplugin_fini(void);
extern int molfile_vaspxmlplugin_init(void);
extern int molfile_vaspxmlplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vaspxmlplugin_fini(void);
extern int molfile_vtkplugin_init(void);
extern int molfile_vtkplugin_register(void *, vmdplugin_register_cb);
extern int molfile_vtkplugin_fini(void);
extern int molfile_xbgfplugin_init(void);
extern int molfile_xbgfplugin_register(void *, vmdplugin_register_cb);
extern int molfile_xbgfplugin_fini(void);
extern int molfile_xsfplugin_init(void);
extern int molfile_xsfplugin_register(void *, vmdplugin_register_cb);
extern int molfile_xsfplugin_fini(void);
extern int molfile_xyzplugin_init(void);
extern int molfile_xyzplugin_register(void *, vmdplugin_register_cb);
extern int molfile_xyzplugin_fini(void);
extern int molfile_dtrplugin_init(void);
extern int molfile_dtrplugin_register(void *, vmdplugin_register_cb);
extern int molfile_dtrplugin_fini(void);
extern int molfile_maeffplugin_init(void);
extern int molfile_maeffplugin_register(void *, vmdplugin_register_cb);
extern int molfile_maeffplugin_fini(void);
#define MOLFILE_INIT_ALL \
molfile_abinitplugin_init(); \
molfile_amiraplugin_init(); \
molfile_avsplugin_init(); \
molfile_babelplugin_init(); \
molfile_basissetplugin_init(); \
molfile_bgfplugin_init(); \
molfile_binposplugin_init(); \
molfile_biomoccaplugin_init(); \
molfile_brixplugin_init(); \
molfile_carplugin_init(); \
molfile_ccp4plugin_init(); \
molfile_corplugin_init(); \
molfile_cpmdplugin_init(); \
molfile_crdplugin_init(); \
molfile_cubeplugin_init(); \
molfile_dcdplugin_init(); \
molfile_dlpolyplugin_init(); \
molfile_dsn6plugin_init(); \
molfile_dxplugin_init(); \
molfile_edmplugin_init(); \
molfile_fs4plugin_init(); \
molfile_gamessplugin_init(); \
molfile_graspplugin_init(); \
molfile_grdplugin_init(); \
molfile_gridplugin_init(); \
molfile_gromacsplugin_init(); \
molfile_jsplugin_init(); \
molfile_lammpsplugin_init(); \
molfile_mapplugin_init(); \
molfile_mdfplugin_init(); \
molfile_mol2plugin_init(); \
molfile_moldenplugin_init(); \
molfile_molemeshplugin_init(); \
molfile_msmsplugin_init(); \
molfile_namdbinplugin_init(); \
molfile_offplugin_init(); \
molfile_parm7plugin_init(); \
molfile_parmplugin_init(); \
molfile_pbeqplugin_init(); \
molfile_pdbplugin_init(); \
molfile_pdbxplugin_init(); \
molfile_phiplugin_init(); \
molfile_pltplugin_init(); \
molfile_plyplugin_init(); \
molfile_pqrplugin_init(); \
molfile_psfplugin_init(); \
molfile_raster3dplugin_init(); \
molfile_rst7plugin_init(); \
molfile_situsplugin_init(); \
molfile_spiderplugin_init(); \
molfile_stlplugin_init(); \
molfile_tinkerplugin_init(); \
molfile_uhbdplugin_init(); \
molfile_vaspchgcarplugin_init(); \
molfile_vaspoutcarplugin_init(); \
molfile_vaspparchgplugin_init(); \
molfile_vaspposcarplugin_init(); \
molfile_vasp5xdatcarplugin_init(); \
molfile_vaspxdatcarplugin_init(); \
molfile_vaspxmlplugin_init(); \
molfile_vtkplugin_init(); \
molfile_xbgfplugin_init(); \
molfile_xsfplugin_init(); \
molfile_xyzplugin_init(); \
molfile_dtrplugin_init(); \
molfile_maeffplugin_init(); \
#define MOLFILE_REGISTER_ALL(v, cb) \
molfile_abinitplugin_register(v, cb); \
molfile_amiraplugin_register(v, cb); \
molfile_avsplugin_register(v, cb); \
molfile_babelplugin_register(v, cb); \
molfile_basissetplugin_register(v, cb); \
molfile_bgfplugin_register(v, cb); \
molfile_binposplugin_register(v, cb); \
molfile_biomoccaplugin_register(v, cb); \
molfile_brixplugin_register(v, cb); \
molfile_carplugin_register(v, cb); \
molfile_ccp4plugin_register(v, cb); \
molfile_corplugin_register(v, cb); \
molfile_cpmdplugin_register(v, cb); \
molfile_crdplugin_register(v, cb); \
molfile_cubeplugin_register(v, cb); \
molfile_dcdplugin_register(v, cb); \
molfile_dlpolyplugin_register(v, cb); \
molfile_dsn6plugin_register(v, cb); \
molfile_dxplugin_register(v, cb); \
molfile_edmplugin_register(v, cb); \
molfile_fs4plugin_register(v, cb); \
molfile_gamessplugin_register(v, cb); \
molfile_graspplugin_register(v, cb); \
molfile_grdplugin_register(v, cb); \
molfile_gridplugin_register(v, cb); \
molfile_gromacsplugin_register(v, cb); \
molfile_jsplugin_register(v, cb); \
molfile_lammpsplugin_register(v, cb); \
molfile_mapplugin_register(v, cb); \
molfile_mdfplugin_register(v, cb); \
molfile_mol2plugin_register(v, cb); \
molfile_moldenplugin_register(v, cb); \
molfile_molemeshplugin_register(v, cb); \
molfile_msmsplugin_register(v, cb); \
molfile_namdbinplugin_register(v, cb); \
molfile_offplugin_register(v, cb); \
molfile_parm7plugin_register(v, cb); \
molfile_parmplugin_register(v, cb); \
molfile_pbeqplugin_register(v, cb); \
molfile_pdbplugin_register(v, cb); \
molfile_pdbxplugin_register(v, cb); \
molfile_phiplugin_register(v, cb); \
molfile_pltplugin_register(v, cb); \
molfile_plyplugin_register(v, cb); \
molfile_pqrplugin_register(v, cb); \
molfile_psfplugin_register(v, cb); \
molfile_raster3dplugin_register(v, cb); \
molfile_rst7plugin_register(v, cb); \
molfile_situsplugin_register(v, cb); \
molfile_spiderplugin_register(v, cb); \
molfile_stlplugin_register(v, cb); \
molfile_tinkerplugin_register(v, cb); \
molfile_uhbdplugin_register(v, cb); \
molfile_vaspchgcarplugin_register(v, cb); \
molfile_vaspoutcarplugin_register(v, cb); \
molfile_vaspparchgplugin_register(v, cb); \
molfile_vaspposcarplugin_register(v, cb); \
molfile_vasp5xdatcarplugin_register(v, cb); \
molfile_vaspxdatcarplugin_register(v, cb); \
molfile_vaspxmlplugin_register(v, cb); \
molfile_vtkplugin_register(v, cb); \
molfile_xbgfplugin_register(v, cb); \
molfile_xsfplugin_register(v, cb); \
molfile_xyzplugin_register(v, cb); \
molfile_dtrplugin_register(v, cb); \
molfile_maeffplugin_register(v, cb); \
#define MOLFILE_FINI_ALL \
molfile_abinitplugin_fini(); \
molfile_amiraplugin_fini(); \
molfile_avsplugin_fini(); \
molfile_babelplugin_fini(); \
molfile_basissetplugin_fini(); \
molfile_bgfplugin_fini(); \
molfile_binposplugin_fini(); \
molfile_biomoccaplugin_fini(); \
molfile_brixplugin_fini(); \
molfile_carplugin_fini(); \
molfile_ccp4plugin_fini(); \
molfile_corplugin_fini(); \
molfile_cpmdplugin_fini(); \
molfile_crdplugin_fini(); \
molfile_cubeplugin_fini(); \
molfile_dcdplugin_fini(); \
molfile_dlpolyplugin_fini(); \
molfile_dsn6plugin_fini(); \
molfile_dxplugin_fini(); \
molfile_edmplugin_fini(); \
molfile_fs4plugin_fini(); \
molfile_gamessplugin_fini(); \
molfile_graspplugin_fini(); \
molfile_grdplugin_fini(); \
molfile_gridplugin_fini(); \
molfile_gromacsplugin_fini(); \
molfile_jsplugin_fini(); \
molfile_lammpsplugin_fini(); \
molfile_mapplugin_fini(); \
molfile_mdfplugin_fini(); \
molfile_mol2plugin_fini(); \
molfile_moldenplugin_fini(); \
molfile_molemeshplugin_fini(); \
molfile_msmsplugin_fini(); \
molfile_namdbinplugin_fini(); \
molfile_offplugin_fini(); \
molfile_parm7plugin_fini(); \
molfile_parmplugin_fini(); \
molfile_pbeqplugin_fini(); \
molfile_pdbplugin_fini(); \
molfile_pdbxplugin_fini(); \
molfile_phiplugin_fini(); \
molfile_pltplugin_fini(); \
molfile_plyplugin_fini(); \
molfile_pqrplugin_fini(); \
molfile_psfplugin_fini(); \
molfile_raster3dplugin_fini(); \
molfile_rst7plugin_fini(); \
molfile_situsplugin_fini(); \
molfile_spiderplugin_fini(); \
molfile_stlplugin_fini(); \
molfile_tinkerplugin_fini(); \
molfile_uhbdplugin_fini(); \
molfile_vaspchgcarplugin_fini(); \
molfile_vaspoutcarplugin_fini(); \
molfile_vaspparchgplugin_fini(); \
molfile_vaspposcarplugin_fini(); \
molfile_vasp5xdatcarplugin_fini(); \
molfile_vaspxdatcarplugin_fini(); \
molfile_vaspxmlplugin_fini(); \
molfile_vtkplugin_fini(); \
molfile_xbgfplugin_fini(); \
molfile_xsfplugin_fini(); \
molfile_xyzplugin_fini(); \
molfile_dtrplugin_fini(); \
molfile_maeffplugin_fini(); \
#ifdef __cplusplus
}
#endif
#endif

BIN
plugins/MACOSXARM64/molfile/maeffplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/mapplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/mdfplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/mol2plugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/moldenplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/molemeshplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/msmsplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/namdbinplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/offplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/parm7plugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/parmplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/pbeqplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/pdbplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/pdbxplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/phiplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/pltplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/plyplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/pqrplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/psfplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/raster3dplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/rst7plugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/situsplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/spiderplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/stlplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/tinkerplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/uhbdplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vasp5xdatcarplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vaspchgcarplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vaspoutcarplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vaspparchgplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vaspposcarplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vaspxdatcarplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vaspxmlplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/vtkplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/xbgfplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/xsfplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXARM64/molfile/xyzplugin.so Executable file
View File

Binary file not shown.

BIN
plugins/MACOSXX86_64/molfile/libmolfile_plugin.a
View File

Binary file not shown.

BIN
plugins/MACOSXX86_64/molfile/pdbxplugin.so
View File

Binary file not shown.

9
src/descriptors.c
View File

@@ -65,7 +65,6 @@ s_desc* allocate_s_desc(void)
s_desc *desc = (s_desc*)my_malloc(sizeof(s_desc)) ;
reset_desc(desc) ;
return desc ;
}
@@ -364,7 +363,7 @@ void set_atom_based_descriptors(s_atm **atoms, int natoms, s_desc *desc,s_atm *a
nb_res_ids = 0 ; /* Current number of residus */
int nb_polar_atm = 0 ;
char curChainName[2];
char *curChainName = (char*)my_malloc(255*sizeof(char));
if(atoms && natoms>1){
firstatom=atoms[0];
@@ -373,8 +372,8 @@ void set_atom_based_descriptors(s_atm **atoms, int natoms, s_desc *desc,s_atm *a
if(element_in_std_res(firstatom->res_name)) desc->characterChain1=0;
else if(element_in_nucl_acid(firstatom->res_name)) desc->characterChain1=1;
else if(element_in_kept_res(firstatom->res_name)) desc->characterChain1=2;
strncpy(desc->nameChain1,firstatom->chain,2);
strncpy(curChainName,firstatom->chain,2);
strcpy(desc->nameChain1,firstatom->chain);
strcpy(curChainName,firstatom->chain);
desc->numResChain1 = countResidues(all_atoms,all_natoms,firstatom->chain);
for(i = 0 ; i < natoms ; i++) {
@@ -384,7 +383,7 @@ void set_atom_based_descriptors(s_atm **atoms, int natoms, s_desc *desc,s_atm *a
desc->interChain = 1;
if(!desc->numResChain2){
desc->numResChain2 = countResidues(all_atoms,all_natoms,curatom->chain);
strncpy(curChainName,curatom->chain,1);
strcpy(curChainName,curatom->chain);
}
}

2
src/pertable.c
View File

@@ -260,11 +260,13 @@ float pte_get_enegativity(const char *symbol)
*/
char *pte_get_element_from_number(int atomicnumber)
{
char *tmp=malloc(sizeof(char)*3) ;
if(atomicnumber>0 && atomicnumber<112){
tmp[0] = ST_pte_symbol[atomicnumber][0] ;
tmp[1] = ST_pte_symbol[atomicnumber][1] ;
tmp[2]='\0';
return tmp;
} else {
tmp[0]='-';

11
src/read_mmcif.c
View File

@@ -124,9 +124,13 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
if (par->xlig_resnumber > -1)
{
if (((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (par->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2])))
// if (((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (par->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2])))
if (((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && strcmp(at_in[i].chain_auth,par->xlig_chain_code)==0 && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (par->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2])))
{
pdb->n_xlig_atoms++;
}
}
}
@@ -630,9 +634,8 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
unsigned short is_chain_ligand=(is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand) && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3));
if (is_chain_ligand || (params->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]) || (params->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
{
if (is_chain_ligand || (params->xlig_chain_code !=NULL && strcmp(at_in[i].chain_auth, params->xlig_chain_code)==0 && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]) || (params->xlig_chain_code!=NULL && strcmp(at_in[i].chain_auth, params->xlig_chain_code)==0 && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
{
*(pdb->xlig_x + i_explicit_ligand_atom) = ts_in.coords[3 * i];
*(pdb->xlig_y + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 1];
*(pdb->xlig_z + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 2];

15
src/writepdb.c
View File

@@ -214,17 +214,10 @@ void write_mmcif_atom_line(FILE *f, const char rec_name[], int id, const char at
res_id_buf[5] = "****",
charge_buf[3] = " \0";
if (id < 100000)
sprintf(id_buf, "%5d", id);
else
sprintf(id_buf, "%05x", id);
if (res_id < 10000)
sprintf(res_id_buf, "%4d", res_id);
else if (res_id < 65536)
sprintf(res_id_buf, "%04x", res_id);
else
sprintf(res_id_buf, "****");
sprintf(id_buf, "%d", id);
sprintf(res_id_buf, "%d", res_id);
alt_loc = (alt_loc == '\0' || (alt_loc == ' ')) ? '?' : alt_loc;
insert = (insert == '\0' || insert==' ') ? '?' : insert;

70
tests/reference_output/123abc_out/pocket10_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 10:
6 - Hydrophobicity Score : 40.0769
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 3.6154
9 - Pocket volume (Monte Carlo) : 427.0346
9 - Pocket volume (Monte Carlo) : 433.1334
10 -Pocket volume (convex hull) : 76.0139
11 - Charge Score : 1
12 - Local hydrophobic density Score : 32.4571
@@ -39,38 +39,38 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
#

142
tests/reference_output/123abc_out/pocket10_env_atm.cif
View File

@@ -17,75 +17,75 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 1236 C CA ? ALA Axp 168 ? 21.345 31.742 30.855 0.00 0 395 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 1240 N N ? HIS Axp 169 ? 19.130 32.633 31.043 0.00 0 396 A
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 1242 C C ? HIS Axp 169 ? 17.124 32.937 32.241 0.00 0 396 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 1245 C CG ? HIS Axp 169 ? 16.104 34.797 30.229 0.00 0 396 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1249 N NE2 ? HIS Axp 169 ? 14.590 36.367 30.529 0.00 0 396 A
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1251 C CA ? ALA Axp 170 ? 16.342 32.830 34.571 0.00 0 397 A
ATOM 1252 C C ? ALA Axp 170 ? 16.105 31.311 34.539 0.00 0 397 A
ATOM 1254 C CB ? ALA Axp 170 ? 15.038 33.564 34.528 0.00 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 3331 C C ? THR Bxp 167 ? 22.771 43.904 32.327 0.00 0 394 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3333 C CB ? THR Bxp 167 ? 23.958 42.338 33.911 0.00 0 394 B
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3341 N N ? HIS Bxp 169 ? 19.743 43.280 29.949 0.00 0 396 B
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3347 N ND1 ? HIS Bxp 169 ? 15.399 41.864 29.978 -2.19 0 396 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 3349 C CE1 ? HIS Bxp 169 ? 14.459 40.980 29.690 0.00 0 396 B
ATOM 3350 N NE2 ? HIS Bxp 169 ? 14.959 39.769 29.859 0.00 0 396 B
ATOM 3374 N N ? PHE Bxp 174 ? 19.806 45.500 34.237 0.00 0 401 B
ATOM 3375 C CA ? PHE Bxp 174 ? 19.360 45.109 35.564 0.00 0 401 B
ATOM 3377 O O ? PHE Bxp 174 ? 21.500 44.304 36.088 0.00 0 401 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3379 C CG ? PHE Bxp 174 ? 17.076 44.325 34.855 0.00 0 401 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3382 C CE1 ? PHE Bxp 174 ? 15.273 43.909 33.319 0.00 0 401 B
ATOM 3396 C CB ? ILE Bxp 176 ? 21.966 39.989 38.044 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3453 C C ? SER Bxp 183 ? 12.616 39.571 36.930 0.00 0 410 B
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3457 N N ? LEU Bxp 184 ? 13.478 38.624 37.304 0.00 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3459 C C ? LEU Bxp 184 ? 13.764 37.165 35.433 0.00 0 411 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 3462 C CG ? LEU Bxp 184 ? 16.587 38.098 37.951 0.00 0 411 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3727 C CA ? LEU Bxp 218 ? 25.851 36.423 37.264 0.00 0 445 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3736 C C ? SER Bxp 219 ? 24.150 32.474 35.811 0.00 0 446 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3751 C C ? VAL Bxp 221 ? 21.031 32.982 40.538 0.00 0 448 B
ATOM 3753 C CB ? VAL Bxp 221 ? 22.559 35.077 40.397 0.00 0 448 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3757 C CA ? TYR Bxp 222 ? 18.886 32.708 39.432 0.00 0 449 B
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3761 C CG ? TYR Bxp 222 ? 16.811 32.522 38.032 0.00 0 449 B
ATOM 3762 C CD1 ? TYR Bxp 222 ? 15.795 33.459 38.329 0.00 0 449 B
ATOM 3768 N N ? GLU Bxp 223 ? 19.652 30.471 39.123 0.00 0 450 B
ATOM 3773 C CG ? GLU Bxp 223 ? 20.865 28.953 37.013 0.00 0 450 B
ATOM 3776 O OE2 ? GLU Bxp 223 ? 21.549 28.266 34.820 0.00 0 450 B
ATOM 1236 C CA ? ALA Axp 168 ? 21.345 31.742 30.855 0.00 0 395 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 1240 N N ? HIS Axp 169 ? 19.130 32.633 31.043 0.00 0 396 A
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 1242 C C ? HIS Axp 169 ? 17.124 32.937 32.241 0.00 0 396 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 1245 C CG ? HIS Axp 169 ? 16.104 34.797 30.229 0.00 0 396 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1249 N NE2 ? HIS Axp 169 ? 14.590 36.367 30.529 0.00 0 396 A
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1251 C CA ? ALA Axp 170 ? 16.342 32.830 34.571 0.00 0 397 A
ATOM 1252 C C ? ALA Axp 170 ? 16.105 31.311 34.539 0.00 0 397 A
ATOM 1254 C CB ? ALA Axp 170 ? 15.038 33.564 34.528 0.00 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 3331 C C ? THR Bxp 167 ? 22.771 43.904 32.327 0.00 0 394 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3333 C CB ? THR Bxp 167 ? 23.958 42.338 33.911 0.00 0 394 B
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3341 N N ? HIS Bxp 169 ? 19.743 43.280 29.949 0.00 0 396 B
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3347 N ND1 ? HIS Bxp 169 ? 15.399 41.864 29.978 -2.19 0 396 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 3349 C CE1 ? HIS Bxp 169 ? 14.459 40.980 29.690 0.00 0 396 B
ATOM 3350 N NE2 ? HIS Bxp 169 ? 14.959 39.769 29.859 0.00 0 396 B
ATOM 3374 N N ? PHE Bxp 174 ? 19.806 45.500 34.237 0.00 0 401 B
ATOM 3375 C CA ? PHE Bxp 174 ? 19.360 45.109 35.564 0.00 0 401 B
ATOM 3377 O O ? PHE Bxp 174 ? 21.500 44.304 36.088 0.00 0 401 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3379 C CG ? PHE Bxp 174 ? 17.076 44.325 34.855 0.00 0 401 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3382 C CE1 ? PHE Bxp 174 ? 15.273 43.909 33.319 0.00 0 401 B
ATOM 3396 C CB ? ILE Bxp 176 ? 21.966 39.989 38.044 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3453 C C ? SER Bxp 183 ? 12.616 39.571 36.930 0.00 0 410 B
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3457 N N ? LEU Bxp 184 ? 13.478 38.624 37.304 0.00 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3459 C C ? LEU Bxp 184 ? 13.764 37.165 35.433 0.00 0 411 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 3462 C CG ? LEU Bxp 184 ? 16.587 38.098 37.951 0.00 0 411 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3727 C CA ? LEU Bxp 218 ? 25.851 36.423 37.264 0.00 0 445 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3736 C C ? SER Bxp 219 ? 24.150 32.474 35.811 0.00 0 446 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3751 C C ? VAL Bxp 221 ? 21.031 32.982 40.538 0.00 0 448 B
ATOM 3753 C CB ? VAL Bxp 221 ? 22.559 35.077 40.397 0.00 0 448 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3757 C CA ? TYR Bxp 222 ? 18.886 32.708 39.432 0.00 0 449 B
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3761 C CG ? TYR Bxp 222 ? 16.811 32.522 38.032 0.00 0 449 B
ATOM 3762 C CD1 ? TYR Bxp 222 ? 15.795 33.459 38.329 0.00 0 449 B
ATOM 3768 N N ? GLU Bxp 223 ? 19.652 30.471 39.123 0.00 0 450 B
ATOM 3773 C CG ? GLU Bxp 223 ? 20.865 28.953 37.013 0.00 0 450 B
ATOM 3776 O OE2 ? GLU Bxp 223 ? 21.549 28.266 34.820 0.00 0 450 B
#

44
tests/reference_output/123abc_out/pocket11_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 11:
6 - Hydrophobicity Score : 17.4167
7 - Polarity Score : 7
8 - Amino Acid based volume Score : 3.8333
9 - Pocket volume (Monte Carlo) : 160.2332
9 - Pocket volume (Monte Carlo) : 157.8834
10 -Pocket volume (convex hull) : 11.3291
11 - Charge Score : -1
12 - Local hydrophobic density Score : 5.0000
@@ -39,25 +39,25 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 1405 C CD2 ? PHE Axp 189 ? 10.703 31.452 22.157 0.00 0 416 A
ATOM 1435 O O ? SER Axp 193 ? 11.879 32.960 15.552 -3.21 0 420 A
ATOM 1407 C CE2 ? PHE Axp 189 ? 11.966 31.656 22.739 0.00 0 416 A
ATOM 996 O O ? ARG Axp 135 ? 13.454 28.096 20.320 -4.69 0 362 A
ATOM 1436 C CB ? SER Axp 193 ? 9.997 34.149 17.982 0.00 0 420 A
ATOM 1329 N N ? ALA Axp 180 ? 14.229 35.929 18.757 -1.09 0 407 A
ATOM 1327 O OG1 ? THR Axp 179 ? 17.108 33.330 21.134 -2.14 0 406 A
ATOM 1290 C CD ? PRO Axp 175 ? 18.295 29.738 22.438 0.00 0 402 A
ATOM 1323 C CA ? THR Axp 179 ? 16.193 34.623 19.411 0.00 0 406 A
ATOM 1437 O OG ? SER Axp 193 ? 9.317 33.077 18.605 0.00 0 420 A
ATOM 1289 C CG ? PRO Axp 175 ? 18.737 29.443 21.033 0.00 0 402 A
ATOM 1312 C CB ? TRP Axp 178 ? 18.807 31.481 17.128 0.00 0 405 A
ATOM 1005 C CA ? ASP Axp 136 ? 14.988 26.627 18.681 0.00 0 363 A
ATOM 1311 O O ? TRP Axp 178 ? 16.495 33.261 16.896 -2.14 0 405 A
ATOM 1471 C CB ? ALA Axp 197 ? 14.926 31.065 14.885 0.00 0 424 A
ATOM 1355 O OG ? SER Axp 183 ? 10.954 35.267 20.964 0.00 0 410 A
ATOM 1012 N N ? LEU Axp 137 ? 14.970 26.942 16.300 0.00 0 364 A
ATOM 1444 O OD1 ? ASP Axp 194 ? 10.115 28.834 16.531 0.00 0 421 A
ATOM 995 C C ? ARG Axp 135 ? 12.856 27.406 19.519 0.00 0 362 A
ATOM 994 C CA ? ARG Axp 135 ? 11.309 27.407 19.509 0.00 0 362 A
ATOM 1328 C CG2 ? THR Axp 179 ? 15.235 34.657 21.794 0.00 0 406 A
ATOM 1405 C CD2 ? PHE Axp 189 ? 10.703 31.452 22.157 0.00 0 416 A
ATOM 1435 O O ? SER Axp 193 ? 11.879 32.960 15.552 -3.21 0 420 A
ATOM 1407 C CE2 ? PHE Axp 189 ? 11.966 31.656 22.739 0.00 0 416 A
ATOM 996 O O ? ARG Axp 135 ? 13.454 28.096 20.320 -4.69 0 362 A
ATOM 1436 C CB ? SER Axp 193 ? 9.997 34.149 17.982 0.00 0 420 A
ATOM 1329 N N ? ALA Axp 180 ? 14.229 35.929 18.757 -1.09 0 407 A
ATOM 1327 O OG1 ? THR Axp 179 ? 17.108 33.330 21.134 -2.14 0 406 A
ATOM 1290 C CD ? PRO Axp 175 ? 18.295 29.738 22.438 0.00 0 402 A
ATOM 1323 C CA ? THR Axp 179 ? 16.193 34.623 19.411 0.00 0 406 A
ATOM 1437 O OG ? SER Axp 193 ? 9.317 33.077 18.605 0.00 0 420 A
ATOM 1289 C CG ? PRO Axp 175 ? 18.737 29.443 21.033 0.00 0 402 A
ATOM 1312 C CB ? TRP Axp 178 ? 18.807 31.481 17.128 0.00 0 405 A
ATOM 1005 C CA ? ASP Axp 136 ? 14.988 26.627 18.681 0.00 0 363 A
ATOM 1311 O O ? TRP Axp 178 ? 16.495 33.261 16.896 -2.14 0 405 A
ATOM 1471 C CB ? ALA Axp 197 ? 14.926 31.065 14.885 0.00 0 424 A
ATOM 1355 O OG ? SER Axp 183 ? 10.954 35.267 20.964 0.00 0 410 A
ATOM 1012 N N ? LEU Axp 137 ? 14.970 26.942 16.300 0.00 0 364 A
ATOM 1444 O OD1 ? ASP Axp 194 ? 10.115 28.834 16.531 0.00 0 421 A
ATOM 995 C C ? ARG Axp 135 ? 12.856 27.406 19.519 0.00 0 362 A
ATOM 994 C CA ? ARG Axp 135 ? 11.309 27.407 19.509 0.00 0 362 A
ATOM 1328 C CG2 ? THR Axp 179 ? 15.235 34.657 21.794 0.00 0 406 A
#

88
tests/reference_output/123abc_out/pocket11_env_atm.cif
View File

@@ -17,48 +17,48 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 993 N N ? ARG Axp 135 ? 10.598 26.723 18.417 0.00 0 362 A
ATOM 994 C CA ? ARG Axp 135 ? 11.309 27.407 19.509 0.00 0 362 A
ATOM 995 C C ? ARG Axp 135 ? 12.856 27.406 19.519 0.00 0 362 A
ATOM 996 O O ? ARG Axp 135 ? 13.454 28.096 20.320 -4.69 0 362 A
ATOM 997 C CB ? ARG Axp 135 ? 10.850 26.919 20.881 0.00 0 362 A
ATOM 1004 N N ? ASP Axp 136 ? 13.515 26.641 18.666 0.00 0 363 A
ATOM 1005 C CA ? ASP Axp 136 ? 14.988 26.627 18.681 0.00 0 363 A
ATOM 1006 C C ? ASP Axp 136 ? 15.413 26.185 17.291 0.00 0 363 A
ATOM 1008 C CB ? ASP Axp 136 ? 15.490 25.673 19.755 0.00 0 363 A
ATOM 1009 C CG ? ASP Axp 136 ? 16.996 25.759 19.996 0.00 0 363 A
ATOM 1010 O OD1 ? ASP Axp 136 ? 17.712 26.739 19.639 0.00 0 363 A
ATOM 1012 N N ? LEU Axp 137 ? 14.970 26.942 16.300 0.00 0 364 A
ATOM 1014 C C ? LEU Axp 137 ? 16.652 27.030 14.689 0.00 0 364 A
ATOM 1015 O O ? LEU Axp 137 ? 16.968 28.209 14.932 0.00 0 364 A
ATOM 1280 C CD2 ? PHE Axp 174 ? 15.409 30.643 25.623 0.00 0 401 A
ATOM 1287 O O ? PRO Axp 175 ? 19.472 32.424 20.666 0.00 0 402 A
ATOM 1289 C CG ? PRO Axp 175 ? 18.737 29.443 21.033 0.00 0 402 A
ATOM 1290 C CD ? PRO Axp 175 ? 18.295 29.738 22.438 0.00 0 402 A
ATOM 1309 C CA ? TRP Axp 178 ? 18.854 33.025 17.137 0.00 0 405 A
ATOM 1310 C C ? TRP Axp 178 ? 17.481 33.558 17.564 0.00 0 405 A
ATOM 1311 O O ? TRP Axp 178 ? 16.495 33.261 16.896 -2.14 0 405 A
ATOM 1312 C CB ? TRP Axp 178 ? 18.807 31.481 17.128 0.00 0 405 A
ATOM 1322 N N ? THR Axp 179 ? 17.421 34.347 18.657 0.00 0 406 A
ATOM 1323 C CA ? THR Axp 179 ? 16.193 34.623 19.411 0.00 0 406 A
ATOM 1324 C C ? THR Axp 179 ? 15.545 35.958 19.044 0.00 0 406 A
ATOM 1326 C CB ? THR Axp 179 ? 16.508 34.581 20.893 0.00 0 406 A
ATOM 1327 O OG1 ? THR Axp 179 ? 17.108 33.330 21.134 -2.14 0 406 A
ATOM 1328 C CG2 ? THR Axp 179 ? 15.235 34.657 21.794 0.00 0 406 A
ATOM 1329 N N ? ALA Axp 180 ? 14.229 35.929 18.757 -1.09 0 407 A
ATOM 1333 C CB ? ALA Axp 180 ? 12.155 36.812 17.751 0.00 0 407 A
ATOM 1354 C CB ? SER Axp 183 ? 11.829 35.508 22.060 0.00 0 410 A
ATOM 1355 O OG ? SER Axp 183 ? 10.954 35.267 20.964 0.00 0 410 A
ATOM 1405 C CD2 ? PHE Axp 189 ? 10.703 31.452 22.157 0.00 0 416 A
ATOM 1407 C CE2 ? PHE Axp 189 ? 11.966 31.656 22.739 0.00 0 416 A
ATOM 1408 C CZ ? PHE Axp 189 ? 12.053 32.229 24.016 0.00 0 416 A
ATOM 1433 C CA ? SER Axp 193 ? 9.893 34.090 16.472 0.00 0 420 A
ATOM 1434 C C ? SER Axp 193 ? 10.658 32.899 15.802 0.00 0 420 A
ATOM 1435 O O ? SER Axp 193 ? 11.879 32.960 15.552 -3.21 0 420 A
ATOM 1436 C CB ? SER Axp 193 ? 9.997 34.149 17.982 0.00 0 420 A
ATOM 1437 O OG ? SER Axp 193 ? 9.317 33.077 18.605 0.00 0 420 A
ATOM 1438 N N ? ASP Axp 194 ? 9.907 31.853 15.450 0.00 0 421 A
ATOM 1439 C CA ? ASP Axp 194 ? 10.435 30.800 14.622 0.00 0 421 A
ATOM 1444 O OD1 ? ASP Axp 194 ? 10.115 28.834 16.531 0.00 0 421 A
ATOM 1471 C CB ? ALA Axp 197 ? 14.926 31.065 14.885 0.00 0 424 A
ATOM 993 N N ? ARG Axp 135 ? 10.598 26.723 18.417 0.00 0 362 A
ATOM 994 C CA ? ARG Axp 135 ? 11.309 27.407 19.509 0.00 0 362 A
ATOM 995 C C ? ARG Axp 135 ? 12.856 27.406 19.519 0.00 0 362 A
ATOM 996 O O ? ARG Axp 135 ? 13.454 28.096 20.320 -4.69 0 362 A
ATOM 997 C CB ? ARG Axp 135 ? 10.850 26.919 20.881 0.00 0 362 A
ATOM 1004 N N ? ASP Axp 136 ? 13.515 26.641 18.666 0.00 0 363 A
ATOM 1005 C CA ? ASP Axp 136 ? 14.988 26.627 18.681 0.00 0 363 A
ATOM 1006 C C ? ASP Axp 136 ? 15.413 26.185 17.291 0.00 0 363 A
ATOM 1008 C CB ? ASP Axp 136 ? 15.490 25.673 19.755 0.00 0 363 A
ATOM 1009 C CG ? ASP Axp 136 ? 16.996 25.759 19.996 0.00 0 363 A
ATOM 1010 O OD1 ? ASP Axp 136 ? 17.712 26.739 19.639 0.00 0 363 A
ATOM 1012 N N ? LEU Axp 137 ? 14.970 26.942 16.300 0.00 0 364 A
ATOM 1014 C C ? LEU Axp 137 ? 16.652 27.030 14.689 0.00 0 364 A
ATOM 1015 O O ? LEU Axp 137 ? 16.968 28.209 14.932 0.00 0 364 A
ATOM 1280 C CD2 ? PHE Axp 174 ? 15.409 30.643 25.623 0.00 0 401 A
ATOM 1287 O O ? PRO Axp 175 ? 19.472 32.424 20.666 0.00 0 402 A
ATOM 1289 C CG ? PRO Axp 175 ? 18.737 29.443 21.033 0.00 0 402 A
ATOM 1290 C CD ? PRO Axp 175 ? 18.295 29.738 22.438 0.00 0 402 A
ATOM 1309 C CA ? TRP Axp 178 ? 18.854 33.025 17.137 0.00 0 405 A
ATOM 1310 C C ? TRP Axp 178 ? 17.481 33.558 17.564 0.00 0 405 A
ATOM 1311 O O ? TRP Axp 178 ? 16.495 33.261 16.896 -2.14 0 405 A
ATOM 1312 C CB ? TRP Axp 178 ? 18.807 31.481 17.128 0.00 0 405 A
ATOM 1322 N N ? THR Axp 179 ? 17.421 34.347 18.657 0.00 0 406 A
ATOM 1323 C CA ? THR Axp 179 ? 16.193 34.623 19.411 0.00 0 406 A
ATOM 1324 C C ? THR Axp 179 ? 15.545 35.958 19.044 0.00 0 406 A
ATOM 1326 C CB ? THR Axp 179 ? 16.508 34.581 20.893 0.00 0 406 A
ATOM 1327 O OG1 ? THR Axp 179 ? 17.108 33.330 21.134 -2.14 0 406 A
ATOM 1328 C CG2 ? THR Axp 179 ? 15.235 34.657 21.794 0.00 0 406 A
ATOM 1329 N N ? ALA Axp 180 ? 14.229 35.929 18.757 -1.09 0 407 A
ATOM 1333 C CB ? ALA Axp 180 ? 12.155 36.812 17.751 0.00 0 407 A
ATOM 1354 C CB ? SER Axp 183 ? 11.829 35.508 22.060 0.00 0 410 A
ATOM 1355 O OG ? SER Axp 183 ? 10.954 35.267 20.964 0.00 0 410 A
ATOM 1405 C CD2 ? PHE Axp 189 ? 10.703 31.452 22.157 0.00 0 416 A
ATOM 1407 C CE2 ? PHE Axp 189 ? 11.966 31.656 22.739 0.00 0 416 A
ATOM 1408 C CZ ? PHE Axp 189 ? 12.053 32.229 24.016 0.00 0 416 A
ATOM 1433 C CA ? SER Axp 193 ? 9.893 34.090 16.472 0.00 0 420 A
ATOM 1434 C C ? SER Axp 193 ? 10.658 32.899 15.802 0.00 0 420 A
ATOM 1435 O O ? SER Axp 193 ? 11.879 32.960 15.552 -3.21 0 420 A
ATOM 1436 C CB ? SER Axp 193 ? 9.997 34.149 17.982 0.00 0 420 A
ATOM 1437 O OG ? SER Axp 193 ? 9.317 33.077 18.605 0.00 0 420 A
ATOM 1438 N N ? ASP Axp 194 ? 9.907 31.853 15.450 0.00 0 421 A
ATOM 1439 C CA ? ASP Axp 194 ? 10.435 30.800 14.622 0.00 0 421 A
ATOM 1444 O OD1 ? ASP Axp 194 ? 10.115 28.834 16.531 0.00 0 421 A
ATOM 1471 C CB ? ALA Axp 197 ? 14.926 31.065 14.885 0.00 0 424 A
#

40
tests/reference_output/123abc_out/pocket12_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 12:
6 - Hydrophobicity Score : 14.1667
7 - Polarity Score : 7
8 - Amino Acid based volume Score : 4.4167
9 - Pocket volume (Monte Carlo) : 293.7227
9 - Pocket volume (Monte Carlo) : 288.4808
10 -Pocket volume (convex hull) : 19.5893
11 - Charge Score : 1
12 - Local hydrophobic density Score : 1.0000
@@ -39,23 +39,23 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 3271 O OG ? SER Bxp 158 ? 19.353 51.914 34.201 -4.02 0 385 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 3383 C CE2 ? PHE Bxp 174 ? 15.221 45.900 34.664 0.00 0 401 B
ATOM 3094 O O ? ARG Bxp 135 ? 14.784 48.309 40.445 -7.50 0 362 B
ATOM 3097 C CD ? ARG Bxp 135 ? 10.822 49.558 37.921 0.00 0 362 B
ATOM 3504 C CE2 ? PHE Bxp 189 ? 12.691 45.021 38.263 0.00 0 416 B
ATOM 3368 O O ? LYS Bxp 173 ? 18.932 47.542 34.352 -3.62 0 400 B
ATOM 3109 O OD2 ? ASP Bxp 136 ? 19.063 51.084 39.753 -0.40 0 363 B
ATOM 3258 N N ? LEU Bxp 157 ? 20.869 54.873 37.697 0.00 0 384 B
ATOM 3095 C CB ? ARG Bxp 135 ? 12.276 49.729 39.764 0.00 0 362 B
ATOM 3084 O O ? HIS Bxp 134 ? 12.372 52.048 41.332 -1.07 0 361 B
ATOM 3381 C CD2 ? PHE Bxp 174 ? 16.430 45.506 35.243 0.00 0 401 B
ATOM 3270 C CB ? SER Bxp 158 ? 20.116 50.947 34.907 0.00 0 385 B
ATOM 3326 C CE2 ? TYR Bxp 166 ? 21.152 49.314 38.053 0.00 0 393 B
ATOM 3391 C CD ? PRO Bxp 175 ? 19.172 45.854 38.445 0.00 0 402 B
ATOM 3106 C CB ? ASP Bxp 136 ? 17.005 50.806 40.933 0.00 0 363 B
ATOM 3107 C CG ? ASP Bxp 136 ? 18.465 50.434 40.626 0.00 0 363 B
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 3271 O OG ? SER Bxp 158 ? 19.353 51.914 34.201 -4.02 0 385 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 3383 C CE2 ? PHE Bxp 174 ? 15.221 45.900 34.664 0.00 0 401 B
ATOM 3094 O O ? ARG Bxp 135 ? 14.784 48.309 40.445 -7.50 0 362 B
ATOM 3097 C CD ? ARG Bxp 135 ? 10.822 49.558 37.921 0.00 0 362 B
ATOM 3504 C CE2 ? PHE Bxp 189 ? 12.691 45.021 38.263 0.00 0 416 B
ATOM 3368 O O ? LYS Bxp 173 ? 18.932 47.542 34.352 -3.62 0 400 B
ATOM 3109 O OD2 ? ASP Bxp 136 ? 19.063 51.084 39.753 -0.40 0 363 B
ATOM 3258 N N ? LEU Bxp 157 ? 20.869 54.873 37.697 0.00 0 384 B
ATOM 3095 C CB ? ARG Bxp 135 ? 12.276 49.729 39.764 0.00 0 362 B
ATOM 3084 O O ? HIS Bxp 134 ? 12.372 52.048 41.332 -1.07 0 361 B
ATOM 3381 C CD2 ? PHE Bxp 174 ? 16.430 45.506 35.243 0.00 0 401 B
ATOM 3270 C CB ? SER Bxp 158 ? 20.116 50.947 34.907 0.00 0 385 B
ATOM 3326 C CE2 ? TYR Bxp 166 ? 21.152 49.314 38.053 0.00 0 393 B
ATOM 3391 C CD ? PRO Bxp 175 ? 19.172 45.854 38.445 0.00 0 402 B
ATOM 3106 C CB ? ASP Bxp 136 ? 17.005 50.806 40.933 0.00 0 363 B
ATOM 3107 C CG ? ASP Bxp 136 ? 18.465 50.434 40.626 0.00 0 363 B
#

76
tests/reference_output/123abc_out/pocket12_env_atm.cif
View File

@@ -17,42 +17,42 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 3084 O O ? HIS Bxp 134 ? 12.372 52.048 41.332 -1.07 0 361 B
ATOM 3092 C CA ? ARG Bxp 135 ? 12.705 49.230 41.141 0.00 0 362 B
ATOM 3093 C C ? ARG Bxp 135 ? 14.235 49.115 41.170 0.00 0 362 B
ATOM 3094 O O ? ARG Bxp 135 ? 14.784 48.309 40.445 -7.50 0 362 B
ATOM 3095 C CB ? ARG Bxp 135 ? 12.276 49.729 39.764 0.00 0 362 B
ATOM 3096 C CG ? ARG Bxp 135 ? 10.987 49.132 39.313 0.00 0 362 B
ATOM 3097 C CD ? ARG Bxp 135 ? 10.822 49.558 37.921 0.00 0 362 B
ATOM 3098 N NE ? ARG Bxp 135 ? 9.837 48.697 37.316 -3.28 0 362 B
ATOM 3099 C CZ ? ARG Bxp 135 ? 9.680 48.564 36.008 0.00 0 362 B
ATOM 3100 N NH1 ? ARG Bxp 135 ? 10.479 49.242 35.166 0.00 0 362 B
ATOM 3102 N N ? ASP Bxp 136 ? 14.929 49.943 41.933 0.00 0 363 B
ATOM 3103 C CA ? ASP Bxp 136 ? 16.383 49.878 41.974 0.00 0 363 B
ATOM 3106 C CB ? ASP Bxp 136 ? 17.005 50.806 40.933 0.00 0 363 B
ATOM 3107 C CG ? ASP Bxp 136 ? 18.465 50.434 40.626 0.00 0 363 B
ATOM 3108 O OD1 ? ASP Bxp 136 ? 19.011 49.469 41.230 -2.14 0 363 B
ATOM 3109 O OD2 ? ASP Bxp 136 ? 19.063 51.084 39.753 -0.40 0 363 B
ATOM 3240 C CG ? ASP Bxp 154 ? 15.630 55.631 40.804 0.00 0 381 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 3254 N N ? GLY Bxp 156 ? 19.098 56.710 38.688 0.00 0 383 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
ATOM 3256 C C ? GLY Bxp 156 ? 20.360 55.778 36.866 0.00 0 383 B
ATOM 3258 N N ? LEU Bxp 157 ? 20.869 54.873 37.697 0.00 0 384 B
ATOM 3266 N N ? SER Bxp 158 ? 21.413 52.688 36.129 0.00 0 385 B
ATOM 3267 C CA ? SER Bxp 158 ? 21.516 51.514 35.236 0.00 0 385 B
ATOM 3270 C CB ? SER Bxp 158 ? 20.116 50.947 34.907 0.00 0 385 B
ATOM 3271 O OG ? SER Bxp 158 ? 19.353 51.914 34.201 -4.02 0 385 B
ATOM 3324 C CD2 ? TYR Bxp 166 ? 21.644 48.614 37.025 0.00 0 393 B
ATOM 3326 C CE2 ? TYR Bxp 166 ? 21.152 49.314 38.053 0.00 0 393 B
ATOM 3368 O O ? LYS Bxp 173 ? 18.932 47.542 34.352 -3.62 0 400 B
ATOM 3375 C CA ? PHE Bxp 174 ? 19.360 45.109 35.564 0.00 0 401 B
ATOM 3381 C CD2 ? PHE Bxp 174 ? 16.430 45.506 35.243 0.00 0 401 B
ATOM 3383 C CE2 ? PHE Bxp 174 ? 15.221 45.900 34.664 0.00 0 401 B
ATOM 3390 C CG ? PRO Bxp 175 ? 19.698 46.334 39.774 0.00 0 402 B
ATOM 3391 C CD ? PRO Bxp 175 ? 19.172 45.854 38.445 0.00 0 402 B
ATOM 3502 C CD2 ? PHE Bxp 189 ? 11.410 45.318 38.790 0.00 0 416 B
ATOM 3504 C CE2 ? PHE Bxp 189 ? 12.691 45.021 38.263 0.00 0 416 B
ATOM 3505 C CZ ? PHE Bxp 189 ? 12.791 44.477 36.970 0.00 0 416 B
ATOM 3084 O O ? HIS Bxp 134 ? 12.372 52.048 41.332 -1.07 0 361 B
ATOM 3092 C CA ? ARG Bxp 135 ? 12.705 49.230 41.141 0.00 0 362 B
ATOM 3093 C C ? ARG Bxp 135 ? 14.235 49.115 41.170 0.00 0 362 B
ATOM 3094 O O ? ARG Bxp 135 ? 14.784 48.309 40.445 -7.50 0 362 B
ATOM 3095 C CB ? ARG Bxp 135 ? 12.276 49.729 39.764 0.00 0 362 B
ATOM 3096 C CG ? ARG Bxp 135 ? 10.987 49.132 39.313 0.00 0 362 B
ATOM 3097 C CD ? ARG Bxp 135 ? 10.822 49.558 37.921 0.00 0 362 B
ATOM 3098 N NE ? ARG Bxp 135 ? 9.837 48.697 37.316 -3.28 0 362 B
ATOM 3099 C CZ ? ARG Bxp 135 ? 9.680 48.564 36.008 0.00 0 362 B
ATOM 3100 N NH1 ? ARG Bxp 135 ? 10.479 49.242 35.166 0.00 0 362 B
ATOM 3102 N N ? ASP Bxp 136 ? 14.929 49.943 41.933 0.00 0 363 B
ATOM 3103 C CA ? ASP Bxp 136 ? 16.383 49.878 41.974 0.00 0 363 B
ATOM 3106 C CB ? ASP Bxp 136 ? 17.005 50.806 40.933 0.00 0 363 B
ATOM 3107 C CG ? ASP Bxp 136 ? 18.465 50.434 40.626 0.00 0 363 B
ATOM 3108 O OD1 ? ASP Bxp 136 ? 19.011 49.469 41.230 -2.14 0 363 B
ATOM 3109 O OD2 ? ASP Bxp 136 ? 19.063 51.084 39.753 -0.40 0 363 B
ATOM 3240 C CG ? ASP Bxp 154 ? 15.630 55.631 40.804 0.00 0 381 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 3254 N N ? GLY Bxp 156 ? 19.098 56.710 38.688 0.00 0 383 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
ATOM 3256 C C ? GLY Bxp 156 ? 20.360 55.778 36.866 0.00 0 383 B
ATOM 3258 N N ? LEU Bxp 157 ? 20.869 54.873 37.697 0.00 0 384 B
ATOM 3266 N N ? SER Bxp 158 ? 21.413 52.688 36.129 0.00 0 385 B
ATOM 3267 C CA ? SER Bxp 158 ? 21.516 51.514 35.236 0.00 0 385 B
ATOM 3270 C CB ? SER Bxp 158 ? 20.116 50.947 34.907 0.00 0 385 B
ATOM 3271 O OG ? SER Bxp 158 ? 19.353 51.914 34.201 -4.02 0 385 B
ATOM 3324 C CD2 ? TYR Bxp 166 ? 21.644 48.614 37.025 0.00 0 393 B
ATOM 3326 C CE2 ? TYR Bxp 166 ? 21.152 49.314 38.053 0.00 0 393 B
ATOM 3368 O O ? LYS Bxp 173 ? 18.932 47.542 34.352 -3.62 0 400 B
ATOM 3375 C CA ? PHE Bxp 174 ? 19.360 45.109 35.564 0.00 0 401 B
ATOM 3381 C CD2 ? PHE Bxp 174 ? 16.430 45.506 35.243 0.00 0 401 B
ATOM 3383 C CE2 ? PHE Bxp 174 ? 15.221 45.900 34.664 0.00 0 401 B
ATOM 3390 C CG ? PRO Bxp 175 ? 19.698 46.334 39.774 0.00 0 402 B
ATOM 3391 C CD ? PRO Bxp 175 ? 19.172 45.854 38.445 0.00 0 402 B
ATOM 3502 C CD2 ? PHE Bxp 189 ? 11.410 45.318 38.790 0.00 0 416 B
ATOM 3504 C CE2 ? PHE Bxp 189 ? 12.691 45.021 38.263 0.00 0 416 B
ATOM 3505 C CZ ? PHE Bxp 189 ? 12.791 44.477 36.970 0.00 0 416 B
#

66
tests/reference_output/123abc_out/pocket13_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 13:
6 - Hydrophobicity Score : 59.0769
7 - Polarity Score : 0
8 - Amino Acid based volume Score : 3.6154
9 - Pocket volume (Monte Carlo) : 406.5184
9 - Pocket volume (Monte Carlo) : 411.4784
10 -Pocket volume (convex hull) : 39.2787
11 - Charge Score : 0
12 - Local hydrophobic density Score : 37.1163
@@ -39,36 +39,36 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 7064 N N ? VAL Dxp 111 ? 48.340 24.744 22.841 0.00 0 338 D
ATOM 7069 C CG1 ? VAL Dxp 111 ? 50.065 24.177 20.697 0.00 0 338 D
ATOM 7068 C CB ? VAL Dxp 111 ? 49.531 23.019 21.320 0.00 0 338 D
ATOM 7063 C CB ? ALA Dxp 110 ? 45.905 26.806 22.761 0.00 0 337 D
ATOM 8096 C CG1 ? VAL Dxp 241 ? 40.339 21.749 29.386 0.00 0 468 D
ATOM 7780 O O ? LEU Dxp 202 ? 42.550 24.062 33.744 0.00 0 429 D
ATOM 7784 C CD2 ? LEU Dxp 202 ? 42.820 19.922 32.429 0.00 0 429 D
ATOM 7814 C CG2 ? ILE Dxp 205 ? 46.612 24.182 31.921 0.00 0 432 D
ATOM 7081 O O ? LEU Dxp 113 ? 47.597 21.725 29.219 -1.07 0 340 D
ATOM 7086 N N ? LEU Dxp 114 ? 47.359 21.989 26.988 0.00 0 341 D
ATOM 7087 C CA ? LEU Dxp 114 ? 46.823 20.670 26.737 0.00 0 341 D
ATOM 7080 C C ? LEU Dxp 113 ? 47.767 22.386 28.183 0.00 0 340 D
ATOM 7062 O O ? ALA Dxp 110 ? 47.080 24.204 24.629 -3.21 0 337 D
ATOM 7093 C CD2 ? LEU Dxp 114 ? 45.275 20.097 23.190 0.00 0 341 D
ATOM 8079 C CG ? PRO Dxp 238 ? 40.497 24.257 24.472 0.00 0 465 D
ATOM 7061 C C ? ALA Dxp 110 ? 47.472 25.051 23.811 0.00 0 337 D
ATOM 8080 C CD ? PRO Dxp 238 ? 40.408 25.135 25.676 0.00 0 465 D
ATOM 8067 O O ? GLY Dxp 236 ? 40.728 28.470 25.473 -1.21 0 463 D
ATOM 7060 C CA ? ALA Dxp 110 ? 46.959 26.484 23.905 0.00 0 337 D
ATOM 7084 C CD1 ? LEU Dxp 113 ? 46.418 27.158 28.740 0.00 0 340 D
ATOM 7817 C CA ? ALA Dxp 206 ? 43.249 27.236 31.702 0.00 0 433 D
ATOM 7819 O O ? ALA Dxp 206 ? 43.166 29.530 31.087 -4.69 0 433 D
ATOM 8069 C CA ? CYS Dxp 237 ? 39.173 27.291 27.413 0.00 0 464 D
ATOM 7118 C CB ? ALA Dxp 117 ? 45.712 18.926 30.827 0.00 0 344 D
ATOM 7820 C CB ? ALA Dxp 206 ? 41.725 26.810 31.590 0.00 0 433 D
ATOM 8073 S SG ? CYS Dxp 237 ? 38.662 25.215 29.286 0.00 0 464 D
ATOM 7816 N N ? ALA Dxp 206 ? 43.950 26.440 32.723 0.00 0 433 D
ATOM 7065 C CA ? VAL Dxp 111 ? 48.863 23.360 22.717 0.00 0 338 D
ATOM 7082 C CB ? LEU Dxp 113 ? 47.325 24.825 28.299 0.00 0 340 D
ATOM 8097 C CG2 ? VAL Dxp 241 ? 40.590 21.066 26.854 0.00 0 468 D
ATOM 7092 C CD1 ? LEU Dxp 114 ? 44.050 19.857 25.449 0.00 0 341 D
ATOM 8308 C CE1 ? PHE Dxp 266 ? 42.431 17.800 28.875 0.00 0 493 D
ATOM 7064 N N ? VAL Dxp 111 ? 48.340 24.744 22.841 0.00 0 338 D
ATOM 7069 C CG1 ? VAL Dxp 111 ? 50.065 24.177 20.697 0.00 0 338 D
ATOM 7068 C CB ? VAL Dxp 111 ? 49.531 23.019 21.320 0.00 0 338 D
ATOM 7063 C CB ? ALA Dxp 110 ? 45.905 26.806 22.761 0.00 0 337 D
ATOM 8096 C CG1 ? VAL Dxp 241 ? 40.339 21.749 29.386 0.00 0 468 D
ATOM 7780 O O ? LEU Dxp 202 ? 42.550 24.062 33.744 0.00 0 429 D
ATOM 7784 C CD2 ? LEU Dxp 202 ? 42.820 19.922 32.429 0.00 0 429 D
ATOM 7814 C CG2 ? ILE Dxp 205 ? 46.612 24.182 31.921 0.00 0 432 D
ATOM 7081 O O ? LEU Dxp 113 ? 47.597 21.725 29.219 -1.07 0 340 D
ATOM 7086 N N ? LEU Dxp 114 ? 47.359 21.989 26.988 0.00 0 341 D
ATOM 7087 C CA ? LEU Dxp 114 ? 46.823 20.670 26.737 0.00 0 341 D
ATOM 7080 C C ? LEU Dxp 113 ? 47.767 22.386 28.183 0.00 0 340 D
ATOM 7062 O O ? ALA Dxp 110 ? 47.080 24.204 24.629 -3.21 0 337 D
ATOM 7093 C CD2 ? LEU Dxp 114 ? 45.275 20.097 23.190 0.00 0 341 D
ATOM 8079 C CG ? PRO Dxp 238 ? 40.497 24.257 24.472 0.00 0 465 D
ATOM 7061 C C ? ALA Dxp 110 ? 47.472 25.051 23.811 0.00 0 337 D
ATOM 8080 C CD ? PRO Dxp 238 ? 40.408 25.135 25.676 0.00 0 465 D
ATOM 8067 O O ? GLY Dxp 236 ? 40.728 28.470 25.473 -1.21 0 463 D
ATOM 7060 C CA ? ALA Dxp 110 ? 46.959 26.484 23.905 0.00 0 337 D
ATOM 7084 C CD1 ? LEU Dxp 113 ? 46.418 27.158 28.740 0.00 0 340 D
ATOM 7817 C CA ? ALA Dxp 206 ? 43.249 27.236 31.702 0.00 0 433 D
ATOM 7819 O O ? ALA Dxp 206 ? 43.166 29.530 31.087 -4.69 0 433 D
ATOM 8069 C CA ? CYS Dxp 237 ? 39.173 27.291 27.413 0.00 0 464 D
ATOM 7118 C CB ? ALA Dxp 117 ? 45.712 18.926 30.827 0.00 0 344 D
ATOM 7820 C CB ? ALA Dxp 206 ? 41.725 26.810 31.590 0.00 0 433 D
ATOM 8073 S SG ? CYS Dxp 237 ? 38.662 25.215 29.286 0.00 0 464 D
ATOM 7816 N N ? ALA Dxp 206 ? 43.950 26.440 32.723 0.00 0 433 D
ATOM 7065 C CA ? VAL Dxp 111 ? 48.863 23.360 22.717 0.00 0 338 D
ATOM 7082 C CB ? LEU Dxp 113 ? 47.325 24.825 28.299 0.00 0 340 D
ATOM 8097 C CG2 ? VAL Dxp 241 ? 40.590 21.066 26.854 0.00 0 468 D
ATOM 7092 C CD1 ? LEU Dxp 114 ? 44.050 19.857 25.449 0.00 0 341 D
ATOM 8308 C CE1 ? PHE Dxp 266 ? 42.431 17.800 28.875 0.00 0 493 D
#

100
tests/reference_output/123abc_out/pocket13_env_atm.cif
View File

@@ -17,54 +17,54 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 7059 N N ? ALA Dxp 110 ? 48.007 27.461 23.893 -1.09 0 337 D
ATOM 7060 C CA ? ALA Dxp 110 ? 46.959 26.484 23.905 0.00 0 337 D
ATOM 7061 C C ? ALA Dxp 110 ? 47.472 25.051 23.811 0.00 0 337 D
ATOM 7062 O O ? ALA Dxp 110 ? 47.080 24.204 24.629 -3.21 0 337 D
ATOM 7063 C CB ? ALA Dxp 110 ? 45.905 26.806 22.761 0.00 0 337 D
ATOM 7064 N N ? VAL Dxp 111 ? 48.340 24.744 22.841 0.00 0 338 D
ATOM 7065 C CA ? VAL Dxp 111 ? 48.863 23.360 22.717 0.00 0 338 D
ATOM 7068 C CB ? VAL Dxp 111 ? 49.531 23.019 21.320 0.00 0 338 D
ATOM 7069 C CG1 ? VAL Dxp 111 ? 50.065 24.177 20.697 0.00 0 338 D
ATOM 7079 C CA ? LEU Dxp 113 ? 48.430 23.739 28.221 0.00 0 340 D
ATOM 7080 C C ? LEU Dxp 113 ? 47.767 22.386 28.183 0.00 0 340 D
ATOM 7081 O O ? LEU Dxp 113 ? 47.597 21.725 29.219 -1.07 0 340 D
ATOM 7082 C CB ? LEU Dxp 113 ? 47.325 24.825 28.299 0.00 0 340 D
ATOM 7083 C CG ? LEU Dxp 113 ? 47.664 26.335 28.429 0.00 0 340 D
ATOM 7084 C CD1 ? LEU Dxp 113 ? 46.418 27.158 28.740 0.00 0 340 D
ATOM 7086 N N ? LEU Dxp 114 ? 47.359 21.989 26.988 0.00 0 341 D
ATOM 7087 C CA ? LEU Dxp 114 ? 46.823 20.670 26.737 0.00 0 341 D
ATOM 7090 C CB ? LEU Dxp 114 ? 46.375 20.660 25.286 0.00 0 341 D
ATOM 7091 C CG ? LEU Dxp 114 ? 45.386 19.662 24.699 0.00 0 341 D
ATOM 7092 C CD1 ? LEU Dxp 114 ? 44.050 19.857 25.449 0.00 0 341 D
ATOM 7093 C CD2 ? LEU Dxp 114 ? 45.275 20.097 23.190 0.00 0 341 D
ATOM 7118 C CB ? ALA Dxp 117 ? 45.712 18.926 30.827 0.00 0 344 D
ATOM 7778 C CA ? LEU Dxp 202 ? 42.652 21.867 34.762 0.00 0 429 D
ATOM 7779 C C ? LEU Dxp 202 ? 42.175 23.314 34.680 0.00 0 429 D
ATOM 7780 O O ? LEU Dxp 202 ? 42.550 24.062 33.744 0.00 0 429 D
ATOM 7781 C CB ? LEU Dxp 202 ? 41.521 21.052 34.137 0.00 0 429 D
ATOM 7784 C CD2 ? LEU Dxp 202 ? 42.820 19.922 32.429 0.00 0 429 D
ATOM 7810 C C ? ILE Dxp 205 ? 45.268 26.571 32.956 0.00 0 432 D
ATOM 7812 C CB ? ILE Dxp 205 ? 46.098 24.078 33.335 0.00 0 432 D
ATOM 7814 C CG2 ? ILE Dxp 205 ? 46.612 24.182 31.921 0.00 0 432 D
ATOM 7816 N N ? ALA Dxp 206 ? 43.950 26.440 32.723 0.00 0 433 D
ATOM 7817 C CA ? ALA Dxp 206 ? 43.249 27.236 31.702 0.00 0 433 D
ATOM 7818 C C ? ALA Dxp 206 ? 43.351 28.736 31.982 0.00 0 433 D
ATOM 7819 O O ? ALA Dxp 206 ? 43.166 29.530 31.087 -4.69 0 433 D
ATOM 7820 C CB ? ALA Dxp 206 ? 41.725 26.810 31.590 0.00 0 433 D
ATOM 8066 C C ? GLY Dxp 236 ? 39.903 29.189 26.105 0.00 0 463 D
ATOM 8067 O O ? GLY Dxp 236 ? 40.728 28.470 25.473 -1.21 0 463 D
ATOM 8068 N N ? CYS Dxp 237 ? 39.113 28.714 27.084 0.00 0 464 D
ATOM 8069 C CA ? CYS Dxp 237 ? 39.173 27.291 27.413 0.00 0 464 D
ATOM 8072 C CB ? CYS Dxp 237 ? 38.727 27.002 28.857 0.00 0 464 D
ATOM 8073 S SG ? CYS Dxp 237 ? 38.662 25.215 29.286 0.00 0 464 D
ATOM 8074 N N ? PRO Dxp 238 ? 38.989 25.529 25.691 0.00 0 465 D
ATOM 8079 C CG ? PRO Dxp 238 ? 40.497 24.257 24.472 0.00 0 465 D
ATOM 8080 C CD ? PRO Dxp 238 ? 40.408 25.135 25.676 0.00 0 465 D
ATOM 8095 C CB ? VAL Dxp 241 ? 39.605 21.580 27.947 0.00 0 468 D
ATOM 8096 C CG1 ? VAL Dxp 241 ? 40.339 21.749 29.386 0.00 0 468 D
ATOM 8097 C CG2 ? VAL Dxp 241 ? 40.590 21.066 26.854 0.00 0 468 D
ATOM 8306 C CD1 ? PHE Dxp 266 ? 43.156 16.946 28.042 0.00 0 493 D
ATOM 8308 C CE1 ? PHE Dxp 266 ? 42.431 17.800 28.875 0.00 0 493 D
ATOM 8310 C CZ ? PHE Dxp 266 ? 42.081 17.395 30.126 0.00 0 493 D
ATOM 7059 N N ? ALA Dxp 110 ? 48.007 27.461 23.893 -1.09 0 337 D
ATOM 7060 C CA ? ALA Dxp 110 ? 46.959 26.484 23.905 0.00 0 337 D
ATOM 7061 C C ? ALA Dxp 110 ? 47.472 25.051 23.811 0.00 0 337 D
ATOM 7062 O O ? ALA Dxp 110 ? 47.080 24.204 24.629 -3.21 0 337 D
ATOM 7063 C CB ? ALA Dxp 110 ? 45.905 26.806 22.761 0.00 0 337 D
ATOM 7064 N N ? VAL Dxp 111 ? 48.340 24.744 22.841 0.00 0 338 D
ATOM 7065 C CA ? VAL Dxp 111 ? 48.863 23.360 22.717 0.00 0 338 D
ATOM 7068 C CB ? VAL Dxp 111 ? 49.531 23.019 21.320 0.00 0 338 D
ATOM 7069 C CG1 ? VAL Dxp 111 ? 50.065 24.177 20.697 0.00 0 338 D
ATOM 7079 C CA ? LEU Dxp 113 ? 48.430 23.739 28.221 0.00 0 340 D
ATOM 7080 C C ? LEU Dxp 113 ? 47.767 22.386 28.183 0.00 0 340 D
ATOM 7081 O O ? LEU Dxp 113 ? 47.597 21.725 29.219 -1.07 0 340 D
ATOM 7082 C CB ? LEU Dxp 113 ? 47.325 24.825 28.299 0.00 0 340 D
ATOM 7083 C CG ? LEU Dxp 113 ? 47.664 26.335 28.429 0.00 0 340 D
ATOM 7084 C CD1 ? LEU Dxp 113 ? 46.418 27.158 28.740 0.00 0 340 D
ATOM 7086 N N ? LEU Dxp 114 ? 47.359 21.989 26.988 0.00 0 341 D
ATOM 7087 C CA ? LEU Dxp 114 ? 46.823 20.670 26.737 0.00 0 341 D
ATOM 7090 C CB ? LEU Dxp 114 ? 46.375 20.660 25.286 0.00 0 341 D
ATOM 7091 C CG ? LEU Dxp 114 ? 45.386 19.662 24.699 0.00 0 341 D
ATOM 7092 C CD1 ? LEU Dxp 114 ? 44.050 19.857 25.449 0.00 0 341 D
ATOM 7093 C CD2 ? LEU Dxp 114 ? 45.275 20.097 23.190 0.00 0 341 D
ATOM 7118 C CB ? ALA Dxp 117 ? 45.712 18.926 30.827 0.00 0 344 D
ATOM 7778 C CA ? LEU Dxp 202 ? 42.652 21.867 34.762 0.00 0 429 D
ATOM 7779 C C ? LEU Dxp 202 ? 42.175 23.314 34.680 0.00 0 429 D
ATOM 7780 O O ? LEU Dxp 202 ? 42.550 24.062 33.744 0.00 0 429 D
ATOM 7781 C CB ? LEU Dxp 202 ? 41.521 21.052 34.137 0.00 0 429 D
ATOM 7784 C CD2 ? LEU Dxp 202 ? 42.820 19.922 32.429 0.00 0 429 D
ATOM 7810 C C ? ILE Dxp 205 ? 45.268 26.571 32.956 0.00 0 432 D
ATOM 7812 C CB ? ILE Dxp 205 ? 46.098 24.078 33.335 0.00 0 432 D
ATOM 7814 C CG2 ? ILE Dxp 205 ? 46.612 24.182 31.921 0.00 0 432 D
ATOM 7816 N N ? ALA Dxp 206 ? 43.950 26.440 32.723 0.00 0 433 D
ATOM 7817 C CA ? ALA Dxp 206 ? 43.249 27.236 31.702 0.00 0 433 D
ATOM 7818 C C ? ALA Dxp 206 ? 43.351 28.736 31.982 0.00 0 433 D
ATOM 7819 O O ? ALA Dxp 206 ? 43.166 29.530 31.087 -4.69 0 433 D
ATOM 7820 C CB ? ALA Dxp 206 ? 41.725 26.810 31.590 0.00 0 433 D
ATOM 8066 C C ? GLY Dxp 236 ? 39.903 29.189 26.105 0.00 0 463 D
ATOM 8067 O O ? GLY Dxp 236 ? 40.728 28.470 25.473 -1.21 0 463 D
ATOM 8068 N N ? CYS Dxp 237 ? 39.113 28.714 27.084 0.00 0 464 D
ATOM 8069 C CA ? CYS Dxp 237 ? 39.173 27.291 27.413 0.00 0 464 D
ATOM 8072 C CB ? CYS Dxp 237 ? 38.727 27.002 28.857 0.00 0 464 D
ATOM 8073 S SG ? CYS Dxp 237 ? 38.662 25.215 29.286 0.00 0 464 D
ATOM 8074 N N ? PRO Dxp 238 ? 38.989 25.529 25.691 0.00 0 465 D
ATOM 8079 C CG ? PRO Dxp 238 ? 40.497 24.257 24.472 0.00 0 465 D
ATOM 8080 C CD ? PRO Dxp 238 ? 40.408 25.135 25.676 0.00 0 465 D
ATOM 8095 C CB ? VAL Dxp 241 ? 39.605 21.580 27.947 0.00 0 468 D
ATOM 8096 C CG1 ? VAL Dxp 241 ? 40.339 21.749 29.386 0.00 0 468 D
ATOM 8097 C CG2 ? VAL Dxp 241 ? 40.590 21.066 26.854 0.00 0 468 D
ATOM 8306 C CD1 ? PHE Dxp 266 ? 43.156 16.946 28.042 0.00 0 493 D
ATOM 8308 C CE1 ? PHE Dxp 266 ? 42.431 17.800 28.875 0.00 0 493 D
ATOM 8310 C CZ ? PHE Dxp 266 ? 42.081 17.395 30.126 0.00 0 493 D
#

28
tests/reference_output/123abc_out/pocket14_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 14:
6 - Hydrophobicity Score : -27.2500
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 3.5000
9 - Pocket volume (Monte Carlo) : 157.1661
9 - Pocket volume (Monte Carlo) : 158.8699
10 -Pocket volume (convex hull) : 1.4197
11 - Charge Score : -1
12 - Local hydrophobic density Score : 0.0000
@@ -39,17 +39,17 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 3238 O O ? ASP Bxp 154 ? 17.212 58.730 41.018 -2.14 0 381 B
ATOM 3240 C CG ? ASP Bxp 154 ? 15.630 55.631 40.804 0.00 0 381 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 2491 O OE1 ? GLU Bxp 59 ? 14.831 61.607 36.581 0.00 0 286 B
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 2492 O OE2 ? GLU Bxp 59 ? 15.137 61.777 38.754 -1.07 0 286 B
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
ATOM 3254 N N ? GLY Bxp 156 ? 19.098 56.710 38.688 0.00 0 383 B
ATOM 2489 C CG ? GLU Bxp 59 ? 12.912 61.584 38.000 0.00 0 286 B
ATOM 2490 C CD ? GLU Bxp 59 ? 14.404 61.663 37.759 0.00 0 286 B
ATOM 3239 C CB ? ASP Bxp 154 ? 15.520 56.620 41.941 0.00 0 381 B
ATOM 2488 C CB ? GLU Bxp 59 ? 12.087 61.638 36.697 0.00 0 286 B
ATOM 3238 O O ? ASP Bxp 154 ? 17.212 58.730 41.018 -2.14 0 381 B
ATOM 3240 C CG ? ASP Bxp 154 ? 15.630 55.631 40.804 0.00 0 381 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 2491 O OE1 ? GLU Bxp 59 ? 14.831 61.607 36.581 0.00 0 286 B
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 2492 O OE2 ? GLU Bxp 59 ? 15.137 61.777 38.754 -1.07 0 286 B
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
ATOM 3254 N N ? GLY Bxp 156 ? 19.098 56.710 38.688 0.00 0 383 B
ATOM 2489 C CG ? GLU Bxp 59 ? 12.912 61.584 38.000 0.00 0 286 B
ATOM 2490 C CD ? GLU Bxp 59 ? 14.404 61.663 37.759 0.00 0 286 B
ATOM 3239 C CB ? ASP Bxp 154 ? 15.520 56.620 41.941 0.00 0 381 B
ATOM 2488 C CB ? GLU Bxp 59 ? 12.087 61.638 36.697 0.00 0 286 B
#

36
tests/reference_output/123abc_out/pocket14_env_atm.cif
View File

@@ -17,22 +17,22 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
ATOM 2454 O O ? GLU Bxp 55 ? 11.608 61.345 33.284 -1.88 0 282 B
ATOM 2485 C CA ? GLU Bxp 59 ? 10.598 61.833 36.936 0.00 0 286 B
ATOM 2488 C CB ? GLU Bxp 59 ? 12.087 61.638 36.697 0.00 0 286 B
ATOM 2489 C CG ? GLU Bxp 59 ? 12.912 61.584 38.000 0.00 0 286 B
ATOM 2490 C CD ? GLU Bxp 59 ? 14.404 61.663 37.759 0.00 0 286 B
ATOM 2491 O OE1 ? GLU Bxp 59 ? 14.831 61.607 36.581 0.00 0 286 B
ATOM 2492 O OE2 ? GLU Bxp 59 ? 15.137 61.777 38.754 -1.07 0 286 B
ATOM 3237 C C ? ASP Bxp 154 ? 17.708 57.721 41.604 0.00 0 381 B
ATOM 3238 O O ? ASP Bxp 154 ? 17.212 58.730 41.018 -2.14 0 381 B
ATOM 3239 C CB ? ASP Bxp 154 ? 15.520 56.620 41.941 0.00 0 381 B
ATOM 3240 C CG ? ASP Bxp 154 ? 15.630 55.631 40.804 0.00 0 381 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 3245 C C ? PHE Bxp 155 ? 19.859 57.712 39.087 0.00 0 382 B
ATOM 3246 O O ? PHE Bxp 155 ? 20.558 58.316 38.318 -3.21 0 382 B
ATOM 3254 N N ? GLY Bxp 156 ? 19.098 56.710 38.688 0.00 0 383 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
ATOM 2454 O O ? GLU Bxp 55 ? 11.608 61.345 33.284 -1.88 0 282 B
ATOM 2485 C CA ? GLU Bxp 59 ? 10.598 61.833 36.936 0.00 0 286 B
ATOM 2488 C CB ? GLU Bxp 59 ? 12.087 61.638 36.697 0.00 0 286 B
ATOM 2489 C CG ? GLU Bxp 59 ? 12.912 61.584 38.000 0.00 0 286 B
ATOM 2490 C CD ? GLU Bxp 59 ? 14.404 61.663 37.759 0.00 0 286 B
ATOM 2491 O OE1 ? GLU Bxp 59 ? 14.831 61.607 36.581 0.00 0 286 B
ATOM 2492 O OE2 ? GLU Bxp 59 ? 15.137 61.777 38.754 -1.07 0 286 B
ATOM 3237 C C ? ASP Bxp 154 ? 17.708 57.721 41.604 0.00 0 381 B
ATOM 3238 O O ? ASP Bxp 154 ? 17.212 58.730 41.018 -2.14 0 381 B
ATOM 3239 C CB ? ASP Bxp 154 ? 15.520 56.620 41.941 0.00 0 381 B
ATOM 3240 C CG ? ASP Bxp 154 ? 15.630 55.631 40.804 0.00 0 381 B
ATOM 3241 O OD1 ? ASP Bxp 154 ? 16.754 55.332 40.331 -1.07 0 381 B
ATOM 3242 O OD2 ? ASP Bxp 154 ? 14.601 55.095 40.376 -2.28 0 381 B
ATOM 3245 C C ? PHE Bxp 155 ? 19.859 57.712 39.087 0.00 0 382 B
ATOM 3246 O O ? PHE Bxp 155 ? 20.558 58.316 38.318 -3.21 0 382 B
ATOM 3254 N N ? GLY Bxp 156 ? 19.098 56.710 38.688 0.00 0 383 B
ATOM 3255 C CA ? GLY Bxp 156 ? 19.014 56.342 37.269 0.00 0 383 B
#

52
tests/reference_output/123abc_out/pocket15_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 15:
6 - Hydrophobicity Score : 57.6667
7 - Polarity Score : 0
8 - Amino Acid based volume Score : 3.5833
9 - Pocket volume (Monte Carlo) : 223.1380
9 - Pocket volume (Monte Carlo) : 222.3455
10 -Pocket volume (convex hull) : 14.5929
11 - Charge Score : 0
12 - Local hydrophobic density Score : 33.0000
@@ -39,29 +39,29 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 3639 C CA ? ALA Bxp 206 ? 25.485 44.511 57.685 0.00 0 433 B
ATOM 2914 C CD1 ? LEU Bxp 113 ? 26.128 47.415 60.882 0.00 0 340 B
ATOM 3642 C CB ? ALA Bxp 206 ? 24.633 43.235 57.872 0.00 0 433 B
ATOM 3641 O O ? ALA Bxp 206 ? 27.664 43.745 58.449 -4.29 0 433 B
ATOM 2922 C CD1 ? LEU Bxp 114 ? 18.369 46.670 63.743 0.00 0 341 B
ATOM 3902 C CD ? PRO Bxp 238 ? 22.462 42.067 63.671 0.00 0 465 B
ATOM 2892 O O ? ALA Bxp 110 ? 23.079 48.277 64.744 -3.21 0 337 B
ATOM 3901 C CG ? PRO Bxp 238 ? 21.818 42.336 65.023 0.00 0 465 B
ATOM 3919 C CG2 ? VAL Bxp 241 ? 18.754 43.171 62.407 0.00 0 468 B
ATOM 2890 C CA ? ALA Bxp 110 ? 25.351 47.954 65.540 0.00 0 337 B
ATOM 3918 C CG1 ? VAL Bxp 241 ? 19.352 42.826 59.944 0.00 0 468 B
ATOM 3895 S SG ? CYS Bxp 237 ? 22.468 40.332 60.148 0.00 0 464 B
ATOM 2893 C CB ? ALA Bxp 110 ? 25.301 47.008 66.740 0.00 0 337 B
ATOM 2916 N N ? LEU Bxp 114 ? 21.229 49.545 62.399 -2.19 0 341 B
ATOM 3889 O O ? GLY Bxp 236 ? 25.751 41.531 64.057 0.00 0 463 B
ATOM 2912 C CB ? LEU Bxp 113 ? 24.074 48.764 61.348 0.00 0 340 B
ATOM 2917 C CA ? LEU Bxp 114 ? 19.825 49.298 62.629 0.00 0 341 B
ATOM 4130 C CE1 ? PHE Bxp 266 ? 16.326 46.124 60.459 0.00 0 493 B
ATOM 2948 C CB ? ALA Bxp 117 ? 17.953 48.663 58.385 0.00 0 344 B
ATOM 2910 C C ? LEU Bxp 113 ? 21.785 49.807 61.241 0.00 0 340 B
ATOM 3891 C CA ? CYS Bxp 237 ? 24.487 40.444 62.093 0.00 0 464 B
ATOM 2911 O O ? LEU Bxp 113 ? 21.152 49.905 60.239 0.00 0 340 B
ATOM 3636 C CG2 ? ILE Bxp 205 ? 23.388 48.453 57.534 0.00 0 432 B
ATOM 3602 O O ? LEU Bxp 202 ? 22.353 44.476 55.620 -1.07 0 429 B
ATOM 3606 C CD2 ? LEU Bxp 202 ? 18.004 45.680 56.609 0.00 0 429 B
ATOM 3639 C CA ? ALA Bxp 206 ? 25.485 44.511 57.685 0.00 0 433 B
ATOM 2914 C CD1 ? LEU Bxp 113 ? 26.128 47.415 60.882 0.00 0 340 B
ATOM 3642 C CB ? ALA Bxp 206 ? 24.633 43.235 57.872 0.00 0 433 B
ATOM 3641 O O ? ALA Bxp 206 ? 27.664 43.745 58.449 -4.29 0 433 B
ATOM 2922 C CD1 ? LEU Bxp 114 ? 18.369 46.670 63.743 0.00 0 341 B
ATOM 3902 C CD ? PRO Bxp 238 ? 22.462 42.067 63.671 0.00 0 465 B
ATOM 2892 O O ? ALA Bxp 110 ? 23.079 48.277 64.744 -3.21 0 337 B
ATOM 3901 C CG ? PRO Bxp 238 ? 21.818 42.336 65.023 0.00 0 465 B
ATOM 3919 C CG2 ? VAL Bxp 241 ? 18.754 43.171 62.407 0.00 0 468 B
ATOM 2890 C CA ? ALA Bxp 110 ? 25.351 47.954 65.540 0.00 0 337 B
ATOM 3918 C CG1 ? VAL Bxp 241 ? 19.352 42.826 59.944 0.00 0 468 B
ATOM 3895 S SG ? CYS Bxp 237 ? 22.468 40.332 60.148 0.00 0 464 B
ATOM 2893 C CB ? ALA Bxp 110 ? 25.301 47.008 66.740 0.00 0 337 B
ATOM 2916 N N ? LEU Bxp 114 ? 21.229 49.545 62.399 -2.19 0 341 B
ATOM 3889 O O ? GLY Bxp 236 ? 25.751 41.531 64.057 0.00 0 463 B
ATOM 2912 C CB ? LEU Bxp 113 ? 24.074 48.764 61.348 0.00 0 340 B
ATOM 2917 C CA ? LEU Bxp 114 ? 19.825 49.298 62.629 0.00 0 341 B
ATOM 4130 C CE1 ? PHE Bxp 266 ? 16.326 46.124 60.459 0.00 0 493 B
ATOM 2948 C CB ? ALA Bxp 117 ? 17.953 48.663 58.385 0.00 0 344 B
ATOM 2910 C C ? LEU Bxp 113 ? 21.785 49.807 61.241 0.00 0 340 B
ATOM 3891 C CA ? CYS Bxp 237 ? 24.487 40.444 62.093 0.00 0 464 B
ATOM 2911 O O ? LEU Bxp 113 ? 21.152 49.905 60.239 0.00 0 340 B
ATOM 3636 C CG2 ? ILE Bxp 205 ? 23.388 48.453 57.534 0.00 0 432 B
ATOM 3602 O O ? LEU Bxp 202 ? 22.353 44.476 55.620 -1.07 0 429 B
ATOM 3606 C CD2 ? LEU Bxp 202 ? 18.004 45.680 56.609 0.00 0 429 B
#

94
tests/reference_output/123abc_out/pocket15_env_atm.cif
View File

@@ -17,51 +17,51 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 2889 N N ? ALA Bxp 110 ? 26.627 48.705 65.568 -4.79 0 337 B
ATOM 2890 C CA ? ALA Bxp 110 ? 25.351 47.954 65.540 0.00 0 337 B
ATOM 2891 C C ? ALA Bxp 110 ? 24.009 48.706 65.482 0.00 0 337 B
ATOM 2892 O O ? ALA Bxp 110 ? 23.079 48.277 64.744 -3.21 0 337 B
ATOM 2893 C CB ? ALA Bxp 110 ? 25.301 47.008 66.740 0.00 0 337 B
ATOM 2909 C CA ? LEU Bxp 113 ? 23.279 50.062 61.281 0.00 0 340 B
ATOM 2910 C C ? LEU Bxp 113 ? 21.785 49.807 61.241 0.00 0 340 B
ATOM 2911 O O ? LEU Bxp 113 ? 21.152 49.905 60.239 0.00 0 340 B
ATOM 2912 C CB ? LEU Bxp 113 ? 24.074 48.764 61.348 0.00 0 340 B
ATOM 2913 C CG ? LEU Bxp 113 ? 25.603 48.823 61.065 0.00 0 340 B
ATOM 2914 C CD1 ? LEU Bxp 113 ? 26.128 47.415 60.882 0.00 0 340 B
ATOM 2916 N N ? LEU Bxp 114 ? 21.229 49.545 62.399 -2.19 0 341 B
ATOM 2917 C CA ? LEU Bxp 114 ? 19.825 49.298 62.629 0.00 0 341 B
ATOM 2920 C CB ? LEU Bxp 114 ? 19.727 48.806 64.061 0.00 0 341 B
ATOM 2921 C CG ? LEU Bxp 114 ? 18.632 47.903 64.623 0.00 0 341 B
ATOM 2922 C CD1 ? LEU Bxp 114 ? 18.369 46.670 63.743 0.00 0 341 B
ATOM 2923 C CD2 ? LEU Bxp 114 ? 19.208 47.511 65.968 0.00 0 341 B
ATOM 2948 C CB ? ALA Bxp 117 ? 17.953 48.663 58.385 0.00 0 344 B
ATOM 3600 C CA ? LEU Bxp 202 ? 20.271 44.948 54.579 0.00 0 429 B
ATOM 3601 C C ? LEU Bxp 202 ? 21.600 44.222 54.708 0.00 0 429 B
ATOM 3602 O O ? LEU Bxp 202 ? 22.353 44.476 55.620 -1.07 0 429 B
ATOM 3603 C CB ? LEU Bxp 202 ? 19.212 44.020 55.190 0.00 0 429 B
ATOM 3604 C CG ? LEU Bxp 202 ? 17.876 44.597 55.580 0.00 0 429 B
ATOM 3606 C CD2 ? LEU Bxp 202 ? 18.004 45.680 56.609 0.00 0 429 B
ATOM 3632 C C ? ILE Bxp 205 ? 25.327 46.616 56.447 0.00 0 432 B
ATOM 3634 C CB ? ILE Bxp 205 ? 23.228 47.890 56.077 0.00 0 432 B
ATOM 3636 C CG2 ? ILE Bxp 205 ? 23.388 48.453 57.534 0.00 0 432 B
ATOM 3638 N N ? ALA Bxp 206 ? 24.907 45.366 56.637 0.00 0 433 B
ATOM 3639 C CA ? ALA Bxp 206 ? 25.485 44.511 57.685 0.00 0 433 B
ATOM 3640 C C ? ALA Bxp 206 ? 26.979 44.157 57.488 0.00 0 433 B
ATOM 3641 O O ? ALA Bxp 206 ? 27.664 43.745 58.449 -4.29 0 433 B
ATOM 3642 C CB ? ALA Bxp 206 ? 24.633 43.235 57.872 0.00 0 433 B
ATOM 3888 C C ? GLY Bxp 236 ? 26.369 40.695 63.407 0.00 0 463 B
ATOM 3889 O O ? GLY Bxp 236 ? 25.751 41.531 64.057 0.00 0 463 B
ATOM 3890 N N ? CYS Bxp 237 ? 25.765 39.993 62.462 0.00 0 464 B
ATOM 3891 C CA ? CYS Bxp 237 ? 24.487 40.444 62.093 0.00 0 464 B
ATOM 3894 C CB ? CYS Bxp 237 ? 24.207 40.164 60.619 0.00 0 464 B
ATOM 3895 S SG ? CYS Bxp 237 ? 22.468 40.332 60.148 0.00 0 464 B
ATOM 3896 N N ? PRO Bxp 238 ? 22.623 40.597 63.684 0.00 0 465 B
ATOM 3901 C CG ? PRO Bxp 238 ? 21.818 42.336 65.023 0.00 0 465 B
ATOM 3902 C CD ? PRO Bxp 238 ? 22.462 42.067 63.671 0.00 0 465 B
ATOM 3917 C CB ? VAL Bxp 241 ? 19.067 42.132 61.337 0.00 0 468 B
ATOM 3918 C CG1 ? VAL Bxp 241 ? 19.352 42.826 59.944 0.00 0 468 B
ATOM 3919 C CG2 ? VAL Bxp 241 ? 18.754 43.171 62.407 0.00 0 468 B
ATOM 4128 C CD1 ? PHE Bxp 266 ? 15.519 46.953 61.239 0.00 0 493 B
ATOM 4130 C CE1 ? PHE Bxp 266 ? 16.326 46.124 60.459 0.00 0 493 B
ATOM 4132 C CZ ? PHE Bxp 266 ? 15.850 45.610 59.310 0.00 0 493 B
ATOM 2889 N N ? ALA Bxp 110 ? 26.627 48.705 65.568 -4.79 0 337 B
ATOM 2890 C CA ? ALA Bxp 110 ? 25.351 47.954 65.540 0.00 0 337 B
ATOM 2891 C C ? ALA Bxp 110 ? 24.009 48.706 65.482 0.00 0 337 B
ATOM 2892 O O ? ALA Bxp 110 ? 23.079 48.277 64.744 -3.21 0 337 B
ATOM 2893 C CB ? ALA Bxp 110 ? 25.301 47.008 66.740 0.00 0 337 B
ATOM 2909 C CA ? LEU Bxp 113 ? 23.279 50.062 61.281 0.00 0 340 B
ATOM 2910 C C ? LEU Bxp 113 ? 21.785 49.807 61.241 0.00 0 340 B
ATOM 2911 O O ? LEU Bxp 113 ? 21.152 49.905 60.239 0.00 0 340 B
ATOM 2912 C CB ? LEU Bxp 113 ? 24.074 48.764 61.348 0.00 0 340 B
ATOM 2913 C CG ? LEU Bxp 113 ? 25.603 48.823 61.065 0.00 0 340 B
ATOM 2914 C CD1 ? LEU Bxp 113 ? 26.128 47.415 60.882 0.00 0 340 B
ATOM 2916 N N ? LEU Bxp 114 ? 21.229 49.545 62.399 -2.19 0 341 B
ATOM 2917 C CA ? LEU Bxp 114 ? 19.825 49.298 62.629 0.00 0 341 B
ATOM 2920 C CB ? LEU Bxp 114 ? 19.727 48.806 64.061 0.00 0 341 B
ATOM 2921 C CG ? LEU Bxp 114 ? 18.632 47.903 64.623 0.00 0 341 B
ATOM 2922 C CD1 ? LEU Bxp 114 ? 18.369 46.670 63.743 0.00 0 341 B
ATOM 2923 C CD2 ? LEU Bxp 114 ? 19.208 47.511 65.968 0.00 0 341 B
ATOM 2948 C CB ? ALA Bxp 117 ? 17.953 48.663 58.385 0.00 0 344 B
ATOM 3600 C CA ? LEU Bxp 202 ? 20.271 44.948 54.579 0.00 0 429 B
ATOM 3601 C C ? LEU Bxp 202 ? 21.600 44.222 54.708 0.00 0 429 B
ATOM 3602 O O ? LEU Bxp 202 ? 22.353 44.476 55.620 -1.07 0 429 B
ATOM 3603 C CB ? LEU Bxp 202 ? 19.212 44.020 55.190 0.00 0 429 B
ATOM 3604 C CG ? LEU Bxp 202 ? 17.876 44.597 55.580 0.00 0 429 B
ATOM 3606 C CD2 ? LEU Bxp 202 ? 18.004 45.680 56.609 0.00 0 429 B
ATOM 3632 C C ? ILE Bxp 205 ? 25.327 46.616 56.447 0.00 0 432 B
ATOM 3634 C CB ? ILE Bxp 205 ? 23.228 47.890 56.077 0.00 0 432 B
ATOM 3636 C CG2 ? ILE Bxp 205 ? 23.388 48.453 57.534 0.00 0 432 B
ATOM 3638 N N ? ALA Bxp 206 ? 24.907 45.366 56.637 0.00 0 433 B
ATOM 3639 C CA ? ALA Bxp 206 ? 25.485 44.511 57.685 0.00 0 433 B
ATOM 3640 C C ? ALA Bxp 206 ? 26.979 44.157 57.488 0.00 0 433 B
ATOM 3641 O O ? ALA Bxp 206 ? 27.664 43.745 58.449 -4.29 0 433 B
ATOM 3642 C CB ? ALA Bxp 206 ? 24.633 43.235 57.872 0.00 0 433 B
ATOM 3888 C C ? GLY Bxp 236 ? 26.369 40.695 63.407 0.00 0 463 B
ATOM 3889 O O ? GLY Bxp 236 ? 25.751 41.531 64.057 0.00 0 463 B
ATOM 3890 N N ? CYS Bxp 237 ? 25.765 39.993 62.462 0.00 0 464 B
ATOM 3891 C CA ? CYS Bxp 237 ? 24.487 40.444 62.093 0.00 0 464 B
ATOM 3894 C CB ? CYS Bxp 237 ? 24.207 40.164 60.619 0.00 0 464 B
ATOM 3895 S SG ? CYS Bxp 237 ? 22.468 40.332 60.148 0.00 0 464 B
ATOM 3896 N N ? PRO Bxp 238 ? 22.623 40.597 63.684 0.00 0 465 B
ATOM 3901 C CG ? PRO Bxp 238 ? 21.818 42.336 65.023 0.00 0 465 B
ATOM 3902 C CD ? PRO Bxp 238 ? 22.462 42.067 63.671 0.00 0 465 B
ATOM 3917 C CB ? VAL Bxp 241 ? 19.067 42.132 61.337 0.00 0 468 B
ATOM 3918 C CG1 ? VAL Bxp 241 ? 19.352 42.826 59.944 0.00 0 468 B
ATOM 3919 C CG2 ? VAL Bxp 241 ? 18.754 43.171 62.407 0.00 0 468 B
ATOM 4128 C CD1 ? PHE Bxp 266 ? 15.519 46.953 61.239 0.00 0 493 B
ATOM 4130 C CE1 ? PHE Bxp 266 ? 16.326 46.124 60.459 0.00 0 493 B
ATOM 4132 C CZ ? PHE Bxp 266 ? 15.850 45.610 59.310 0.00 0 493 B
#

44
tests/reference_output/123abc_out/pocket16_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 16:
6 - Hydrophobicity Score : 11.6923
7 - Polarity Score : 9
8 - Amino Acid based volume Score : 4.5385
9 - Pocket volume (Monte Carlo) : 373.4439
9 - Pocket volume (Monte Carlo) : 372.5160
10 -Pocket volume (convex hull) : 34.1542
11 - Charge Score : 0
12 - Local hydrophobic density Score : 6.5000
@@ -39,25 +39,25 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 7853 C CA ? SER Dxp 211 ? 42.974 31.063 42.423 0.00 0 438 D
ATOM 7600 C CH2 ? TRP Dxp 178 ? 43.960 26.363 45.206 0.00 0 405 D
ATOM 7847 O O ? MET Dxp 210 ? 44.036 29.741 40.141 -1.07 0 437 D
ATOM 7857 O OG ? SER Dxp 211 ? 44.316 32.109 43.942 0.00 0 438 D
ATOM 7598 C CZ2 ? TRP Dxp 178 ? 44.202 25.607 44.069 0.00 0 405 D
ATOM 7864 C CD ? PRO Dxp 212 ? 41.974 28.366 43.102 0.00 0 439 D
ATOM 7302 C CB ? ARG Dxp 140 ? 50.864 24.591 44.728 0.00 0 367 D
ATOM 6415 N NE2 ? GLN Dxp 25 ? 56.420 27.531 45.718 -0.42 0 252 D
ATOM 6936 N ND2 ? ASN Dxp 95 ? 54.321 26.577 41.672 0.00 0 322 D
ATOM 6952 C CD2 ? LEU Dxp 97 ? 49.815 28.277 43.031 0.00 0 324 D
ATOM 7493 O OG1 ? THR Dxp 165 ? 46.860 28.337 49.111 -0.95 0 392 D
ATOM 7307 N NH1 ? ARG Dxp 140 ? 46.275 24.168 46.062 0.00 0 367 D
ATOM 7304 C CD ? ARG Dxp 140 ? 49.165 24.333 46.741 0.00 0 367 D
ATOM 7468 C CE ? MET Dxp 161 ? 51.743 26.507 49.224 0.00 0 388 D
ATOM 6959 O OD1 ? ASP Dxp 98 ? 54.141 30.867 42.252 -4.02 0 325 D
ATOM 7806 O OE1 ? GLU Dxp 204 ? 46.278 25.826 41.102 -2.14 0 431 D
ATOM 6960 O OD2 ? ASP Dxp 98 ? 55.820 29.536 42.600 -2.55 0 325 D
ATOM 6991 N NH2 ? ARG Dxp 101 ? 47.806 31.880 42.344 -2.61 0 328 D
ATOM 6951 C CD1 ? LEU Dxp 97 ? 48.963 28.362 40.622 0.00 0 324 D
ATOM 6990 N NH1 ? ARG Dxp 101 ? 49.983 32.573 42.931 -3.70 0 328 D
ATOM 7467 S SD ? MET Dxp 161 ? 50.163 27.152 49.858 0.00 0 388 D
ATOM 7853 C CA ? SER Dxp 211 ? 42.974 31.063 42.423 0.00 0 438 D
ATOM 7600 C CH2 ? TRP Dxp 178 ? 43.960 26.363 45.206 0.00 0 405 D
ATOM 7847 O O ? MET Dxp 210 ? 44.036 29.741 40.141 -1.07 0 437 D
ATOM 7857 O OG ? SER Dxp 211 ? 44.316 32.109 43.942 0.00 0 438 D
ATOM 7598 C CZ2 ? TRP Dxp 178 ? 44.202 25.607 44.069 0.00 0 405 D
ATOM 7864 C CD ? PRO Dxp 212 ? 41.974 28.366 43.102 0.00 0 439 D
ATOM 7302 C CB ? ARG Dxp 140 ? 50.864 24.591 44.728 0.00 0 367 D
ATOM 6415 N NE2 ? GLN Dxp 25 ? 56.420 27.531 45.718 -0.42 0 252 D
ATOM 6936 N ND2 ? ASN Dxp 95 ? 54.321 26.577 41.672 0.00 0 322 D
ATOM 6952 C CD2 ? LEU Dxp 97 ? 49.815 28.277 43.031 0.00 0 324 D
ATOM 7493 O OG1 ? THR Dxp 165 ? 46.860 28.337 49.111 -0.95 0 392 D
ATOM 7307 N NH1 ? ARG Dxp 140 ? 46.275 24.168 46.062 0.00 0 367 D
ATOM 7304 C CD ? ARG Dxp 140 ? 49.165 24.333 46.741 0.00 0 367 D
ATOM 7468 C CE ? MET Dxp 161 ? 51.743 26.507 49.224 0.00 0 388 D
ATOM 6959 O OD1 ? ASP Dxp 98 ? 54.141 30.867 42.252 -4.02 0 325 D
ATOM 7806 O OE1 ? GLU Dxp 204 ? 46.278 25.826 41.102 -2.14 0 431 D
ATOM 6960 O OD2 ? ASP Dxp 98 ? 55.820 29.536 42.600 -2.55 0 325 D
ATOM 6991 N NH2 ? ARG Dxp 101 ? 47.806 31.880 42.344 -2.61 0 328 D
ATOM 6951 C CD1 ? LEU Dxp 97 ? 48.963 28.362 40.622 0.00 0 324 D
ATOM 6990 N NH1 ? ARG Dxp 101 ? 49.983 32.573 42.931 -3.70 0 328 D
ATOM 7467 S SD ? MET Dxp 161 ? 50.163 27.152 49.858 0.00 0 388 D
#

90
tests/reference_output/123abc_out/pocket16_env_atm.cif
View File

@@ -17,49 +17,49 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 6412 C CG ? GLN Dxp 25 ? 57.187 27.871 48.035 0.00 0 252 D
ATOM 6413 C CD ? GLN Dxp 25 ? 57.407 27.989 46.515 0.00 0 252 D
ATOM 6415 N NE2 ? GLN Dxp 25 ? 56.420 27.531 45.718 -0.42 0 252 D
ATOM 6934 C CG ? ASN Dxp 95 ? 55.423 26.157 42.216 0.00 0 322 D
ATOM 6935 O OD1 ? ASN Dxp 95 ? 56.159 26.889 42.866 -2.14 0 322 D
ATOM 6936 N ND2 ? ASN Dxp 95 ? 54.321 26.577 41.672 0.00 0 322 D
ATOM 6949 C CB ? LEU Dxp 97 ? 51.235 27.362 41.089 0.00 0 324 D
ATOM 6950 C CG ? LEU Dxp 97 ? 50.200 28.423 41.537 0.00 0 324 D
ATOM 6951 C CD1 ? LEU Dxp 97 ? 48.963 28.362 40.622 0.00 0 324 D
ATOM 6952 C CD2 ? LEU Dxp 97 ? 49.815 28.277 43.031 0.00 0 324 D
ATOM 6958 C CG ? ASP Dxp 98 ? 55.143 30.209 41.861 0.00 0 325 D
ATOM 6959 O OD1 ? ASP Dxp 98 ? 54.141 30.867 42.252 -4.02 0 325 D
ATOM 6960 O OD2 ? ASP Dxp 98 ? 55.820 29.536 42.600 -2.55 0 325 D
ATOM 6989 C CZ ? ARG Dxp 101 ? 49.039 32.250 41.984 0.00 0 328 D
ATOM 6990 N NH1 ? ARG Dxp 101 ? 49.983 32.573 42.931 -3.70 0 328 D
ATOM 6991 N NH2 ? ARG Dxp 101 ? 47.806 31.880 42.344 -2.61 0 328 D
ATOM 7299 C CA ? ARG Dxp 140 ? 51.455 23.903 43.460 0.00 0 367 D
ATOM 7302 C CB ? ARG Dxp 140 ? 50.864 24.591 44.728 0.00 0 367 D
ATOM 7303 C CG ? ARG Dxp 140 ? 49.872 23.765 45.486 0.00 0 367 D
ATOM 7304 C CD ? ARG Dxp 140 ? 49.165 24.333 46.741 0.00 0 367 D
ATOM 7305 N NE ? ARG Dxp 140 ? 48.155 23.363 47.248 0.00 0 367 D
ATOM 7306 C CZ ? ARG Dxp 140 ? 46.851 23.301 46.920 0.00 0 367 D
ATOM 7307 N NH1 ? ARG Dxp 140 ? 46.275 24.168 46.062 0.00 0 367 D
ATOM 7466 C CG ? MET Dxp 161 ? 50.568 27.737 51.524 0.00 0 388 D
ATOM 7467 S SD ? MET Dxp 161 ? 50.163 27.152 49.858 0.00 0 388 D
ATOM 7468 C CE ? MET Dxp 161 ? 51.743 26.507 49.224 0.00 0 388 D
ATOM 7486 O OD1 ? ASP Dxp 164 ? 44.010 31.506 50.068 0.00 0 391 D
ATOM 7492 C CB ? THR Dxp 165 ? 46.378 27.253 49.907 0.00 0 392 D
ATOM 7493 O OG1 ? THR Dxp 165 ? 46.860 28.337 49.111 -0.95 0 392 D
ATOM 7494 C CG2 ? THR Dxp 165 ? 46.295 26.043 49.013 0.00 0 392 D
ATOM 7598 C CZ2 ? TRP Dxp 178 ? 44.202 25.607 44.069 0.00 0 405 D
ATOM 7599 C CZ3 ? TRP Dxp 178 ? 43.261 25.813 46.311 0.00 0 405 D
ATOM 7600 C CH2 ? TRP Dxp 178 ? 43.960 26.363 45.206 0.00 0 405 D
ATOM 7805 C CD ? GLU Dxp 204 ? 45.509 25.019 40.553 0.00 0 431 D
ATOM 7806 O OE1 ? GLU Dxp 204 ? 46.278 25.826 41.102 -2.14 0 431 D
ATOM 7843 O O ? GLY Dxp 209 ? 46.861 31.370 39.639 -1.07 0 436 D
ATOM 7846 C C ? MET Dxp 210 ? 43.952 30.964 40.187 0.00 0 437 D
ATOM 7847 O O ? MET Dxp 210 ? 44.036 29.741 40.141 -1.07 0 437 D
ATOM 7852 N N ? SER Dxp 211 ? 43.574 31.652 41.258 -1.51 0 438 D
ATOM 7853 C CA ? SER Dxp 211 ? 42.974 31.063 42.423 0.00 0 438 D
ATOM 7854 C C ? SER Dxp 211 ? 41.591 30.664 42.075 0.00 0 438 D
ATOM 7856 C CB ? SER Dxp 211 ? 42.985 32.055 43.579 0.00 0 438 D
ATOM 7857 O OG ? SER Dxp 211 ? 44.316 32.109 43.942 0.00 0 438 D
ATOM 7858 N N ? PRO Dxp 212 ? 41.244 29.428 42.388 0.00 0 439 D
ATOM 7864 C CD ? PRO Dxp 212 ? 41.974 28.366 43.102 0.00 0 439 D
ATOM 6412 C CG ? GLN Dxp 25 ? 57.187 27.871 48.035 0.00 0 252 D
ATOM 6413 C CD ? GLN Dxp 25 ? 57.407 27.989 46.515 0.00 0 252 D
ATOM 6415 N NE2 ? GLN Dxp 25 ? 56.420 27.531 45.718 -0.42 0 252 D
ATOM 6934 C CG ? ASN Dxp 95 ? 55.423 26.157 42.216 0.00 0 322 D
ATOM 6935 O OD1 ? ASN Dxp 95 ? 56.159 26.889 42.866 -2.14 0 322 D
ATOM 6936 N ND2 ? ASN Dxp 95 ? 54.321 26.577 41.672 0.00 0 322 D
ATOM 6949 C CB ? LEU Dxp 97 ? 51.235 27.362 41.089 0.00 0 324 D
ATOM 6950 C CG ? LEU Dxp 97 ? 50.200 28.423 41.537 0.00 0 324 D
ATOM 6951 C CD1 ? LEU Dxp 97 ? 48.963 28.362 40.622 0.00 0 324 D
ATOM 6952 C CD2 ? LEU Dxp 97 ? 49.815 28.277 43.031 0.00 0 324 D
ATOM 6958 C CG ? ASP Dxp 98 ? 55.143 30.209 41.861 0.00 0 325 D
ATOM 6959 O OD1 ? ASP Dxp 98 ? 54.141 30.867 42.252 -4.02 0 325 D
ATOM 6960 O OD2 ? ASP Dxp 98 ? 55.820 29.536 42.600 -2.55 0 325 D
ATOM 6989 C CZ ? ARG Dxp 101 ? 49.039 32.250 41.984 0.00 0 328 D
ATOM 6990 N NH1 ? ARG Dxp 101 ? 49.983 32.573 42.931 -3.70 0 328 D
ATOM 6991 N NH2 ? ARG Dxp 101 ? 47.806 31.880 42.344 -2.61 0 328 D
ATOM 7299 C CA ? ARG Dxp 140 ? 51.455 23.903 43.460 0.00 0 367 D
ATOM 7302 C CB ? ARG Dxp 140 ? 50.864 24.591 44.728 0.00 0 367 D
ATOM 7303 C CG ? ARG Dxp 140 ? 49.872 23.765 45.486 0.00 0 367 D
ATOM 7304 C CD ? ARG Dxp 140 ? 49.165 24.333 46.741 0.00 0 367 D
ATOM 7305 N NE ? ARG Dxp 140 ? 48.155 23.363 47.248 0.00 0 367 D
ATOM 7306 C CZ ? ARG Dxp 140 ? 46.851 23.301 46.920 0.00 0 367 D
ATOM 7307 N NH1 ? ARG Dxp 140 ? 46.275 24.168 46.062 0.00 0 367 D
ATOM 7466 C CG ? MET Dxp 161 ? 50.568 27.737 51.524 0.00 0 388 D
ATOM 7467 S SD ? MET Dxp 161 ? 50.163 27.152 49.858 0.00 0 388 D
ATOM 7468 C CE ? MET Dxp 161 ? 51.743 26.507 49.224 0.00 0 388 D
ATOM 7486 O OD1 ? ASP Dxp 164 ? 44.010 31.506 50.068 0.00 0 391 D
ATOM 7492 C CB ? THR Dxp 165 ? 46.378 27.253 49.907 0.00 0 392 D
ATOM 7493 O OG1 ? THR Dxp 165 ? 46.860 28.337 49.111 -0.95 0 392 D
ATOM 7494 C CG2 ? THR Dxp 165 ? 46.295 26.043 49.013 0.00 0 392 D
ATOM 7598 C CZ2 ? TRP Dxp 178 ? 44.202 25.607 44.069 0.00 0 405 D
ATOM 7599 C CZ3 ? TRP Dxp 178 ? 43.261 25.813 46.311 0.00 0 405 D
ATOM 7600 C CH2 ? TRP Dxp 178 ? 43.960 26.363 45.206 0.00 0 405 D
ATOM 7805 C CD ? GLU Dxp 204 ? 45.509 25.019 40.553 0.00 0 431 D
ATOM 7806 O OE1 ? GLU Dxp 204 ? 46.278 25.826 41.102 -2.14 0 431 D
ATOM 7843 O O ? GLY Dxp 209 ? 46.861 31.370 39.639 -1.07 0 436 D
ATOM 7846 C C ? MET Dxp 210 ? 43.952 30.964 40.187 0.00 0 437 D
ATOM 7847 O O ? MET Dxp 210 ? 44.036 29.741 40.141 -1.07 0 437 D
ATOM 7852 N N ? SER Dxp 211 ? 43.574 31.652 41.258 -1.51 0 438 D
ATOM 7853 C CA ? SER Dxp 211 ? 42.974 31.063 42.423 0.00 0 438 D
ATOM 7854 C C ? SER Dxp 211 ? 41.591 30.664 42.075 0.00 0 438 D
ATOM 7856 C CB ? SER Dxp 211 ? 42.985 32.055 43.579 0.00 0 438 D
ATOM 7857 O OG ? SER Dxp 211 ? 44.316 32.109 43.942 0.00 0 438 D
ATOM 7858 N N ? PRO Dxp 212 ? 41.244 29.428 42.388 0.00 0 439 D
ATOM 7864 C CD ? PRO Dxp 212 ? 41.974 28.366 43.102 0.00 0 439 D
#

32
tests/reference_output/123abc_out/pocket17_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 17:
6 - Hydrophobicity Score : 12.0000
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.0000
9 - Pocket volume (Monte Carlo) : 154.3036
9 - Pocket volume (Monte Carlo) : 155.6925
10 -Pocket volume (convex hull) : 5.2942
11 - Charge Score : 0
12 - Local hydrophobic density Score : 0.0000
@@ -39,19 +39,19 @@ _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
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
#

68
tests/reference_output/123abc_out/pocket17_env_atm.cif
View File

@@ -17,38 +17,38 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 2748 C CG ? TYR Bxp 93 ? 28.347 62.433 55.906 0.00 0 320 B
ATOM 2749 C CD1 ? TYR Bxp 93 ? 27.464 63.247 56.634 0.00 0 320 B
ATOM 2750 C CD2 ? TYR Bxp 93 ? 29.699 62.458 56.235 0.00 0 320 B
ATOM 2751 C CE1 ? TYR Bxp 93 ? 27.916 64.065 57.675 0.00 0 320 B
ATOM 2752 C CE2 ? TYR Bxp 93 ? 30.166 63.254 57.309 0.00 0 320 B
ATOM 2753 C CZ ? TYR Bxp 93 ? 29.259 64.044 58.017 0.00 0 320 B
ATOM 2754 O OH ? TYR Bxp 93 ? 29.703 64.823 59.044 0.00 0 320 B
ATOM 2797 C CD1 ? TYR Bxp 99 ? 29.075 58.066 55.512 0.00 0 326 B
ATOM 2799 C CE1 ? TYR Bxp 99 ? 29.022 58.408 56.848 0.00 0 326 B
ATOM 2801 C CZ ? TYR Bxp 99 ? 28.332 57.583 57.750 0.00 0 326 B
ATOM 2802 O OH ? TYR Bxp 99 ? 28.273 57.952 59.075 -7.50 0 326 B
ATOM 2832 C CA ? CYS Bxp 103 ? 33.088 55.081 57.860 0.00 0 330 B
ATOM 2833 C C ? CYS Bxp 103 ? 34.047 54.644 59.003 0.00 0 330 B
ATOM 2835 C CB ? CYS Bxp 103 ? 31.652 54.686 58.227 0.00 0 330 B
ATOM 2837 N N ? ASN Bxp 104 ? 33.994 55.404 60.098 -1.09 0 331 B
ATOM 2841 C CB ? ASN Bxp 104 ? 34.555 56.312 62.312 0.00 0 331 B
ATOM 2871 C CD ? GLU Bxp 107 ? 30.339 58.618 63.162 0.00 0 334 B
ATOM 2872 O OE1 ? GLU Bxp 107 ? 31.484 58.761 62.681 -0.95 0 334 B
ATOM 2873 O OE2 ? GLU Bxp 107 ? 29.348 59.201 62.656 -7.90 0 334 B
ATOM 2880 C CG2 ? VAL Bxp 108 ? 29.169 55.016 60.859 0.00 0 335 B
ATOM 3170 C C ? GLY Bxp 145 ? 23.940 63.150 57.410 0.00 0 372 B
ATOM 3171 O O ? GLY Bxp 145 ? 24.279 62.076 57.870 0.00 0 372 B
ATOM 3173 C CA ? GLU Bxp 146 ? 24.527 64.377 59.465 0.00 0 373 B
ATOM 3174 C C ? GLU Bxp 146 ? 23.693 63.539 60.431 0.00 0 373 B
ATOM 3181 N N ? ASN Bxp 147 ? 24.353 63.017 61.460 -3.03 0 374 B
ATOM 3182 C CA ? ASN Bxp 147 ? 23.727 62.121 62.392 0.00 0 374 B
ATOM 3183 C C ? ASN Bxp 147 ? 23.179 60.827 61.846 0.00 0 374 B
ATOM 3189 N N ? HIS Bxp 148 ? 23.808 60.293 60.791 0.00 0 375 B
ATOM 3190 C CA ? HIS Bxp 148 ? 23.386 59.007 60.237 0.00 0 375 B
ATOM 3194 C CG ? HIS Bxp 148 ? 24.910 57.903 61.905 0.00 0 375 B
ATOM 3195 N ND1 ? HIS Bxp 148 ? 25.150 58.412 63.173 0.00 0 375 B
ATOM 3196 C CD2 ? HIS Bxp 148 ? 26.118 57.632 61.362 0.00 0 375 B
ATOM 3197 C CE1 ? HIS Bxp 148 ? 26.449 58.390 63.404 0.00 0 375 B
ATOM 3198 N NE2 ? HIS Bxp 148 ? 27.061 57.958 62.310 0.00 0 375 B
ATOM 2748 C CG ? TYR Bxp 93 ? 28.347 62.433 55.906 0.00 0 320 B
ATOM 2749 C CD1 ? TYR Bxp 93 ? 27.464 63.247 56.634 0.00 0 320 B
ATOM 2750 C CD2 ? TYR Bxp 93 ? 29.699 62.458 56.235 0.00 0 320 B
ATOM 2751 C CE1 ? TYR Bxp 93 ? 27.916 64.065 57.675 0.00 0 320 B
ATOM 2752 C CE2 ? TYR Bxp 93 ? 30.166 63.254 57.309 0.00 0 320 B
ATOM 2753 C CZ ? TYR Bxp 93 ? 29.259 64.044 58.017 0.00 0 320 B
ATOM 2754 O OH ? TYR Bxp 93 ? 29.703 64.823 59.044 0.00 0 320 B
ATOM 2797 C CD1 ? TYR Bxp 99 ? 29.075 58.066 55.512 0.00 0 326 B
ATOM 2799 C CE1 ? TYR Bxp 99 ? 29.022 58.408 56.848 0.00 0 326 B
ATOM 2801 C CZ ? TYR Bxp 99 ? 28.332 57.583 57.750 0.00 0 326 B
ATOM 2802 O OH ? TYR Bxp 99 ? 28.273 57.952 59.075 -7.50 0 326 B
ATOM 2832 C CA ? CYS Bxp 103 ? 33.088 55.081 57.860 0.00 0 330 B
ATOM 2833 C C ? CYS Bxp 103 ? 34.047 54.644 59.003 0.00 0 330 B
ATOM 2835 C CB ? CYS Bxp 103 ? 31.652 54.686 58.227 0.00 0 330 B
ATOM 2837 N N ? ASN Bxp 104 ? 33.994 55.404 60.098 -1.09 0 331 B
ATOM 2841 C CB ? ASN Bxp 104 ? 34.555 56.312 62.312 0.00 0 331 B
ATOM 2871 C CD ? GLU Bxp 107 ? 30.339 58.618 63.162 0.00 0 334 B
ATOM 2872 O OE1 ? GLU Bxp 107 ? 31.484 58.761 62.681 -0.95 0 334 B
ATOM 2873 O OE2 ? GLU Bxp 107 ? 29.348 59.201 62.656 -7.90 0 334 B
ATOM 2880 C CG2 ? VAL Bxp 108 ? 29.169 55.016 60.859 0.00 0 335 B
ATOM 3170 C C ? GLY Bxp 145 ? 23.940 63.150 57.410 0.00 0 372 B
ATOM 3171 O O ? GLY Bxp 145 ? 24.279 62.076 57.870 0.00 0 372 B
ATOM 3173 C CA ? GLU Bxp 146 ? 24.527 64.377 59.465 0.00 0 373 B
ATOM 3174 C C ? GLU Bxp 146 ? 23.693 63.539 60.431 0.00 0 373 B
ATOM 3181 N N ? ASN Bxp 147 ? 24.353 63.017 61.460 -3.03 0 374 B
ATOM 3182 C CA ? ASN Bxp 147 ? 23.727 62.121 62.392 0.00 0 374 B
ATOM 3183 C C ? ASN Bxp 147 ? 23.179 60.827 61.846 0.00 0 374 B
ATOM 3189 N N ? HIS Bxp 148 ? 23.808 60.293 60.791 0.00 0 375 B
ATOM 3190 C CA ? HIS Bxp 148 ? 23.386 59.007 60.237 0.00 0 375 B
ATOM 3194 C CG ? HIS Bxp 148 ? 24.910 57.903 61.905 0.00 0 375 B
ATOM 3195 N ND1 ? HIS Bxp 148 ? 25.150 58.412 63.173 0.00 0 375 B
ATOM 3196 C CD2 ? HIS Bxp 148 ? 26.118 57.632 61.362 0.00 0 375 B
ATOM 3197 C CE1 ? HIS Bxp 148 ? 26.449 58.390 63.404 0.00 0 375 B
ATOM 3198 N NE2 ? HIS Bxp 148 ? 27.061 57.958 62.310 0.00 0 375 B
#

48
tests/reference_output/123abc_out/pocket18_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 18:
6 - Hydrophobicity Score : 53.6000
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 4.0000
9 - Pocket volume (Monte Carlo) : 282.9662
9 - Pocket volume (Monte Carlo) : 286.0757
10 -Pocket volume (convex hull) : 22.1820
11 - Charge Score : 1
12 - Local hydrophobic density Score : 17.8947
@@ -39,27 +39,27 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 1359 O O ? LEU Axp 184 ? 14.349 39.319 26.613 -1.07 0 411 A
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 1363 C CD2 ? LEU Axp 184 ? 17.375 37.076 23.709 0.00 0 411 A
ATOM 3351 N N ? ALA Bxp 170 ? 17.691 42.856 27.354 -6.98 0 397 B
ATOM 3340 C CB ? ALA Bxp 168 ? 22.786 43.694 28.595 0.00 0 395 B
ATOM 1640 O O ? SER Axp 219 ? 23.891 43.579 25.385 -1.07 0 446 A
ATOM 1638 C CA ? SER Axp 219 ? 25.023 41.475 25.807 0.00 0 446 A
ATOM 1632 O O ? LEU Axp 218 ? 23.990 39.840 23.886 0.00 0 445 A
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 1298 C CD1 ? ILE Axp 176 ? 20.379 35.378 24.896 0.00 0 403 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1279 C CD1 ? PHE Axp 174 ? 15.732 32.610 26.953 0.00 0 401 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 1297 C CG2 ? ILE Axp 176 ? 21.592 37.080 22.335 0.00 0 403 A
ATOM 1663 C CB ? TYR Axp 222 ? 18.792 43.075 23.036 0.00 0 449 A
ATOM 1659 N N ? TYR Axp 222 ? 20.759 42.581 21.578 -1.09 0 449 A
ATOM 1362 C CD1 ? LEU Axp 184 ? 17.407 38.949 21.882 0.00 0 411 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1357 C CA ? LEU Axp 184 ? 14.567 38.323 24.463 0.00 0 411 A
ATOM 1353 O O ? SER Axp 183 ? 12.402 36.556 25.117 0.00 0 410 A
ATOM 1360 C CB ? LEU Axp 184 ? 15.704 39.018 23.710 0.00 0 411 A
ATOM 1359 O O ? LEU Axp 184 ? 14.349 39.319 26.613 -1.07 0 411 A
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 1363 C CD2 ? LEU Axp 184 ? 17.375 37.076 23.709 0.00 0 411 A
ATOM 3351 N N ? ALA Bxp 170 ? 17.691 42.856 27.354 -6.98 0 397 B
ATOM 3340 C CB ? ALA Bxp 168 ? 22.786 43.694 28.595 0.00 0 395 B
ATOM 1640 O O ? SER Axp 219 ? 23.891 43.579 25.385 -1.07 0 446 A
ATOM 1638 C CA ? SER Axp 219 ? 25.023 41.475 25.807 0.00 0 446 A
ATOM 1632 O O ? LEU Axp 218 ? 23.990 39.840 23.886 0.00 0 445 A
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 1298 C CD1 ? ILE Axp 176 ? 20.379 35.378 24.896 0.00 0 403 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1279 C CD1 ? PHE Axp 174 ? 15.732 32.610 26.953 0.00 0 401 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 1297 C CG2 ? ILE Axp 176 ? 21.592 37.080 22.335 0.00 0 403 A
ATOM 1663 C CB ? TYR Axp 222 ? 18.792 43.075 23.036 0.00 0 449 A
ATOM 1659 N N ? TYR Axp 222 ? 20.759 42.581 21.578 -1.09 0 449 A
ATOM 1362 C CD1 ? LEU Axp 184 ? 17.407 38.949 21.882 0.00 0 411 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1357 C CA ? LEU Axp 184 ? 14.567 38.323 24.463 0.00 0 411 A
ATOM 1353 O O ? SER Axp 183 ? 12.402 36.556 25.117 0.00 0 410 A
ATOM 1360 C CB ? LEU Axp 184 ? 15.704 39.018 23.710 0.00 0 411 A
#

110
tests/reference_output/123abc_out/pocket18_env_atm.cif
View File

@@ -17,59 +17,59 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 1245 C CG ? HIS Axp 169 ? 16.104 34.797 30.229 0.00 0 396 A
ATOM 1246 N ND1 ? HIS Axp 169 ? 14.891 34.244 30.609 0.00 0 396 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1248 C CE1 ? HIS Axp 169 ? 14.000 35.208 30.775 0.00 0 396 A
ATOM 1249 N NE2 ? HIS Axp 169 ? 14.590 36.367 30.529 0.00 0 396 A
ATOM 1277 C CB ? PHE Axp 174 ? 17.509 31.996 25.288 0.00 0 401 A
ATOM 1278 C CG ? PHE Axp 174 ? 16.182 31.763 25.962 0.00 0 401 A
ATOM 1279 C CD1 ? PHE Axp 174 ? 15.732 32.610 26.953 0.00 0 401 A
ATOM 1281 C CE1 ? PHE Axp 174 ? 14.531 32.366 27.594 0.00 0 401 A
ATOM 1295 C CB ? ILE Axp 176 ? 21.717 35.588 22.696 0.00 0 403 A
ATOM 1296 C CG1 ? ILE Axp 176 ? 21.726 35.377 24.235 0.00 0 403 A
ATOM 1297 C CG2 ? ILE Axp 176 ? 21.592 37.080 22.335 0.00 0 403 A
ATOM 1298 C CD1 ? ILE Axp 176 ? 20.379 35.378 24.896 0.00 0 403 A
ATOM 1352 C C ? SER Axp 183 ? 12.496 37.011 23.965 0.00 0 410 A
ATOM 1353 O O ? SER Axp 183 ? 12.402 36.556 25.117 0.00 0 410 A
ATOM 1356 N N ? LEU Axp 184 ? 13.536 37.768 23.548 0.00 0 411 A
ATOM 1357 C CA ? LEU Axp 184 ? 14.567 38.323 24.463 0.00 0 411 A
ATOM 1358 C C ? LEU Axp 184 ? 13.995 39.330 25.444 0.00 0 411 A
ATOM 1359 O O ? LEU Axp 184 ? 14.349 39.319 26.613 -1.07 0 411 A
ATOM 1360 C CB ? LEU Axp 184 ? 15.704 39.018 23.710 0.00 0 411 A
ATOM 1361 C CG ? LEU Axp 184 ? 16.583 38.094 22.866 0.00 0 411 A
ATOM 1362 C CD1 ? LEU Axp 184 ? 17.407 38.949 21.882 0.00 0 411 A
ATOM 1363 C CD2 ? LEU Axp 184 ? 17.375 37.076 23.709 0.00 0 411 A
ATOM 1387 O OD1 ? ASN Axp 187 ? 11.727 35.895 28.835 -1.07 0 414 A
ATOM 1631 C C ? LEU Axp 218 ? 25.155 39.717 24.180 0.00 0 445 A
ATOM 1632 O O ? LEU Axp 218 ? 23.990 39.840 23.886 0.00 0 445 A
ATOM 1637 N N ? SER Axp 219 ? 25.769 40.519 25.023 0.00 0 446 A
ATOM 1638 C CA ? SER Axp 219 ? 25.023 41.475 25.807 0.00 0 446 A
ATOM 1639 C C ? SER Axp 219 ? 24.704 42.744 24.987 0.00 0 446 A
ATOM 1640 O O ? SER Axp 219 ? 23.891 43.579 25.385 -1.07 0 446 A
ATOM 1641 C CB ? SER Axp 219 ? 25.796 41.724 27.105 0.00 0 446 A
ATOM 1656 C CB ? VAL Axp 221 ? 22.834 40.427 20.388 0.00 0 448 A
ATOM 1659 N N ? TYR Axp 222 ? 20.759 42.581 21.578 -1.09 0 449 A
ATOM 1660 C CA ? TYR Axp 222 ? 19.471 43.262 21.673 0.00 0 449 A
ATOM 1663 C CB ? TYR Axp 222 ? 18.792 43.075 23.036 0.00 0 449 A
ATOM 1664 C CG ? TYR Axp 222 ? 17.328 43.572 23.026 0.00 0 449 A
ATOM 1665 C CD1 ? TYR Axp 222 ? 16.254 42.671 22.864 0.00 0 449 A
ATOM 3337 C CA ? ALA Bxp 168 ? 22.105 43.779 29.982 0.00 0 395 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3340 C CB ? ALA Bxp 168 ? 22.786 43.694 28.595 0.00 0 395 B
ATOM 3341 N N ? HIS Bxp 169 ? 19.743 43.280 29.949 0.00 0 396 B
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 3343 C C ? HIS Bxp 169 ? 17.666 43.282 28.628 0.00 0 396 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 3350 N NE2 ? HIS Bxp 169 ? 14.959 39.769 29.859 0.00 0 396 B
ATOM 3351 N N ? ALA Bxp 170 ? 17.691 42.856 27.354 -6.98 0 397 B
ATOM 3352 C CA ? ALA Bxp 170 ? 16.780 43.344 26.347 0.00 0 397 B
ATOM 3355 C CB ? ALA Bxp 170 ? 15.447 42.648 26.503 0.00 0 397 B
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 1245 C CG ? HIS Axp 169 ? 16.104 34.797 30.229 0.00 0 396 A
ATOM 1246 N ND1 ? HIS Axp 169 ? 14.891 34.244 30.609 0.00 0 396 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1248 C CE1 ? HIS Axp 169 ? 14.000 35.208 30.775 0.00 0 396 A
ATOM 1249 N NE2 ? HIS Axp 169 ? 14.590 36.367 30.529 0.00 0 396 A
ATOM 1277 C CB ? PHE Axp 174 ? 17.509 31.996 25.288 0.00 0 401 A
ATOM 1278 C CG ? PHE Axp 174 ? 16.182 31.763 25.962 0.00 0 401 A
ATOM 1279 C CD1 ? PHE Axp 174 ? 15.732 32.610 26.953 0.00 0 401 A
ATOM 1281 C CE1 ? PHE Axp 174 ? 14.531 32.366 27.594 0.00 0 401 A
ATOM 1295 C CB ? ILE Axp 176 ? 21.717 35.588 22.696 0.00 0 403 A
ATOM 1296 C CG1 ? ILE Axp 176 ? 21.726 35.377 24.235 0.00 0 403 A
ATOM 1297 C CG2 ? ILE Axp 176 ? 21.592 37.080 22.335 0.00 0 403 A
ATOM 1298 C CD1 ? ILE Axp 176 ? 20.379 35.378 24.896 0.00 0 403 A
ATOM 1352 C C ? SER Axp 183 ? 12.496 37.011 23.965 0.00 0 410 A
ATOM 1353 O O ? SER Axp 183 ? 12.402 36.556 25.117 0.00 0 410 A
ATOM 1356 N N ? LEU Axp 184 ? 13.536 37.768 23.548 0.00 0 411 A
ATOM 1357 C CA ? LEU Axp 184 ? 14.567 38.323 24.463 0.00 0 411 A
ATOM 1358 C C ? LEU Axp 184 ? 13.995 39.330 25.444 0.00 0 411 A
ATOM 1359 O O ? LEU Axp 184 ? 14.349 39.319 26.613 -1.07 0 411 A
ATOM 1360 C CB ? LEU Axp 184 ? 15.704 39.018 23.710 0.00 0 411 A
ATOM 1361 C CG ? LEU Axp 184 ? 16.583 38.094 22.866 0.00 0 411 A
ATOM 1362 C CD1 ? LEU Axp 184 ? 17.407 38.949 21.882 0.00 0 411 A
ATOM 1363 C CD2 ? LEU Axp 184 ? 17.375 37.076 23.709 0.00 0 411 A
ATOM 1387 O OD1 ? ASN Axp 187 ? 11.727 35.895 28.835 -1.07 0 414 A
ATOM 1631 C C ? LEU Axp 218 ? 25.155 39.717 24.180 0.00 0 445 A
ATOM 1632 O O ? LEU Axp 218 ? 23.990 39.840 23.886 0.00 0 445 A
ATOM 1637 N N ? SER Axp 219 ? 25.769 40.519 25.023 0.00 0 446 A
ATOM 1638 C CA ? SER Axp 219 ? 25.023 41.475 25.807 0.00 0 446 A
ATOM 1639 C C ? SER Axp 219 ? 24.704 42.744 24.987 0.00 0 446 A
ATOM 1640 O O ? SER Axp 219 ? 23.891 43.579 25.385 -1.07 0 446 A
ATOM 1641 C CB ? SER Axp 219 ? 25.796 41.724 27.105 0.00 0 446 A
ATOM 1656 C CB ? VAL Axp 221 ? 22.834 40.427 20.388 0.00 0 448 A
ATOM 1659 N N ? TYR Axp 222 ? 20.759 42.581 21.578 -1.09 0 449 A
ATOM 1660 C CA ? TYR Axp 222 ? 19.471 43.262 21.673 0.00 0 449 A
ATOM 1663 C CB ? TYR Axp 222 ? 18.792 43.075 23.036 0.00 0 449 A
ATOM 1664 C CG ? TYR Axp 222 ? 17.328 43.572 23.026 0.00 0 449 A
ATOM 1665 C CD1 ? TYR Axp 222 ? 16.254 42.671 22.864 0.00 0 449 A
ATOM 3337 C CA ? ALA Bxp 168 ? 22.105 43.779 29.982 0.00 0 395 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3340 C CB ? ALA Bxp 168 ? 22.786 43.694 28.595 0.00 0 395 B
ATOM 3341 N N ? HIS Bxp 169 ? 19.743 43.280 29.949 0.00 0 396 B
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 3343 C C ? HIS Bxp 169 ? 17.666 43.282 28.628 0.00 0 396 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 3350 N NE2 ? HIS Bxp 169 ? 14.959 39.769 29.859 0.00 0 396 B
ATOM 3351 N N ? ALA Bxp 170 ? 17.691 42.856 27.354 -6.98 0 397 B
ATOM 3352 C CA ? ALA Bxp 170 ? 16.780 43.344 26.347 0.00 0 397 B
ATOM 3355 C CB ? ALA Bxp 170 ? 15.447 42.648 26.503 0.00 0 397 B
#

66
tests/reference_output/123abc_out/pocket19_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 19:
6 - Hydrophobicity Score : 62.1111
7 - Polarity Score : 3
8 - Amino Acid based volume Score : 4.3333
9 - Pocket volume (Monte Carlo) : 420.3820
9 - Pocket volume (Monte Carlo) : 433.0316
10 -Pocket volume (convex hull) : 67.6357
11 - Charge Score : 1
12 - Local hydrophobic density Score : 28.1176
@@ -39,36 +39,36 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 7944 C CZ ? TYR Dxp 222 ? 28.663 18.750 51.374 0.00 0 449 D
ATOM 7943 C CE2 ? TYR Dxp 222 ? 27.884 19.861 51.731 0.00 0 449 D
ATOM 7945 O OH ? TYR Dxp 222 ? 28.142 17.449 51.358 -4.29 0 449 D
ATOM 7647 C CB ? ALA Dxp 185 ? 30.355 15.757 53.617 0.00 0 412 D
ATOM 7644 C CA ? ALA Dxp 185 ? 31.641 16.003 54.405 0.00 0 412 D
ATOM 7942 C CE1 ? TYR Dxp 222 ? 29.998 18.906 51.064 0.00 0 449 D
ATOM 7940 C CD1 ? TYR Dxp 222 ? 30.563 20.141 51.099 0.00 0 449 D
ATOM 7941 C CD2 ? TYR Dxp 222 ? 28.465 21.119 51.770 0.00 0 449 D
ATOM 7577 C CD1 ? ILE Dxp 176 ? 37.672 25.382 53.690 0.00 0 403 D
ATOM 7576 C CG2 ? ILE Dxp 176 ? 36.592 24.562 50.949 0.00 0 403 D
ATOM 7575 C CG1 ? ILE Dxp 176 ? 38.212 24.231 52.898 0.00 0 403 D
ATOM 7642 C CD2 ? LEU Dxp 184 ? 36.369 20.233 52.078 0.00 0 411 D
ATOM 7641 C CD1 ? LEU Dxp 184 ? 34.448 20.808 50.650 0.00 0 411 D
ATOM 7938 C CB ? TYR Dxp 222 ? 30.486 22.638 51.402 0.00 0 449 D
ATOM 7934 N N ? TYR Dxp 222 ? 31.202 24.455 49.938 -1.09 0 449 D
ATOM 7907 O O ? LEU Dxp 218 ? 34.008 27.525 52.271 -0.40 0 445 D
ATOM 7639 C CB ? LEU Dxp 184 ? 34.244 18.838 52.215 0.00 0 411 D
ATOM 7939 C CG ? TYR Dxp 222 ? 29.832 21.273 51.448 0.00 0 449 D
ATOM 7560 C CE1 ? PHE Dxp 174 ? 39.595 17.433 56.140 0.00 0 401 D
ATOM 7638 O O ? LEU Dxp 184 ? 33.870 17.251 55.188 0.00 0 411 D
ATOM 7525 N ND1 ? HIS Dxp 169 ? 36.365 20.155 60.429 -1.93 0 396 D
ATOM 7558 C CD1 ? PHE Dxp 174 ? 39.696 18.611 55.390 0.00 0 401 D
ATOM 7524 C CG ? HIS Dxp 169 ? 36.743 21.442 60.097 0.00 0 396 D
ATOM 7527 C CE1 ? HIS Dxp 169 ? 35.170 20.180 60.996 0.00 0 396 D
ATOM 7528 N NE2 ? HIS Dxp 169 ? 34.778 21.438 61.089 0.00 0 396 D
ATOM 7526 C CD2 ? HIS Dxp 169 ? 35.750 22.249 60.547 0.00 0 396 D
ATOM 7637 C C ? LEU Dxp 184 ? 33.727 17.072 53.991 0.00 0 411 D
ATOM 7523 C CB ? HIS Dxp 169 ? 38.074 21.770 59.468 0.00 0 396 D
ATOM 7556 C CB ? PHE Dxp 174 ? 40.965 20.182 53.857 0.00 0 401 D
ATOM 7513 C CG2 ? THR Dxp 167 ? 39.795 26.405 56.782 0.00 0 394 D
ATOM 7510 O O ? THR Dxp 167 ? 41.927 23.289 56.784 0.00 0 394 D
ATOM 7517 O O ? ALA Dxp 168 ? 40.187 24.764 60.121 -3.35 0 395 D
ATOM 7944 C CZ ? TYR Dxp 222 ? 28.663 18.750 51.374 0.00 0 449 D
ATOM 7943 C CE2 ? TYR Dxp 222 ? 27.884 19.861 51.731 0.00 0 449 D
ATOM 7945 O OH ? TYR Dxp 222 ? 28.142 17.449 51.358 -4.29 0 449 D
ATOM 7647 C CB ? ALA Dxp 185 ? 30.355 15.757 53.617 0.00 0 412 D
ATOM 7644 C CA ? ALA Dxp 185 ? 31.641 16.003 54.405 0.00 0 412 D
ATOM 7942 C CE1 ? TYR Dxp 222 ? 29.998 18.906 51.064 0.00 0 449 D
ATOM 7940 C CD1 ? TYR Dxp 222 ? 30.563 20.141 51.099 0.00 0 449 D
ATOM 7941 C CD2 ? TYR Dxp 222 ? 28.465 21.119 51.770 0.00 0 449 D
ATOM 7577 C CD1 ? ILE Dxp 176 ? 37.672 25.382 53.690 0.00 0 403 D
ATOM 7576 C CG2 ? ILE Dxp 176 ? 36.592 24.562 50.949 0.00 0 403 D
ATOM 7575 C CG1 ? ILE Dxp 176 ? 38.212 24.231 52.898 0.00 0 403 D
ATOM 7642 C CD2 ? LEU Dxp 184 ? 36.369 20.233 52.078 0.00 0 411 D
ATOM 7641 C CD1 ? LEU Dxp 184 ? 34.448 20.808 50.650 0.00 0 411 D
ATOM 7938 C CB ? TYR Dxp 222 ? 30.486 22.638 51.402 0.00 0 449 D
ATOM 7934 N N ? TYR Dxp 222 ? 31.202 24.455 49.938 -1.09 0 449 D
ATOM 7907 O O ? LEU Dxp 218 ? 34.008 27.525 52.271 -0.40 0 445 D
ATOM 7639 C CB ? LEU Dxp 184 ? 34.244 18.838 52.215 0.00 0 411 D
ATOM 7939 C CG ? TYR Dxp 222 ? 29.832 21.273 51.448 0.00 0 449 D
ATOM 7560 C CE1 ? PHE Dxp 174 ? 39.595 17.433 56.140 0.00 0 401 D
ATOM 7638 O O ? LEU Dxp 184 ? 33.870 17.251 55.188 0.00 0 411 D
ATOM 7525 N ND1 ? HIS Dxp 169 ? 36.365 20.155 60.429 -1.93 0 396 D
ATOM 7558 C CD1 ? PHE Dxp 174 ? 39.696 18.611 55.390 0.00 0 401 D
ATOM 7524 C CG ? HIS Dxp 169 ? 36.743 21.442 60.097 0.00 0 396 D
ATOM 7527 C CE1 ? HIS Dxp 169 ? 35.170 20.180 60.996 0.00 0 396 D
ATOM 7528 N NE2 ? HIS Dxp 169 ? 34.778 21.438 61.089 0.00 0 396 D
ATOM 7526 C CD2 ? HIS Dxp 169 ? 35.750 22.249 60.547 0.00 0 396 D
ATOM 7637 C C ? LEU Dxp 184 ? 33.727 17.072 53.991 0.00 0 411 D
ATOM 7523 C CB ? HIS Dxp 169 ? 38.074 21.770 59.468 0.00 0 396 D
ATOM 7556 C CB ? PHE Dxp 174 ? 40.965 20.182 53.857 0.00 0 401 D
ATOM 7513 C CG2 ? THR Dxp 167 ? 39.795 26.405 56.782 0.00 0 394 D
ATOM 7510 O O ? THR Dxp 167 ? 41.927 23.289 56.784 0.00 0 394 D
ATOM 7517 O O ? ALA Dxp 168 ? 40.187 24.764 60.121 -3.35 0 395 D
#

Some files were not shown because too many files have changed in this diff Show More