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

13 Commits
issue-129 ... 4.2.1

Author SHA1 Message Date
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
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
Peter Schmidtke
a9eb68e8b9 Merge pull request #136 from Discngine/PeyratG-patch-1 
fix coordinates writing in cif pockets
 2024-03-20 11:07:09 +01:00
pschmidtke
16e7070daa fixing reference test 2024-03-20 10:08:35 +01:00
PeyratG
b40990afb5 fix coordinates writing in cif pockets 
Issue observed while running fpocket on the PDB 7uit
 2024-03-13 15:22:39 +01:00
Peter Schmidtke
2bfce34457 Merge pull request #133 from Discngine/issue-129 
issue-129 correcting behaviour from pdb to mmcif
 2024-02-23 21:33:54 +01:00
Peter Schmidtke
1e861b184b Merge pull request #132 from Discngine/issue-129 
issue-129 adding insertion codes and splitting auth chain & residue n…
 2024-02-16 20:46:16 +01:00
997 changed files with 84279 additions and 73057 deletions
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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
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@@ -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:

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#------------------------------------------------------------
# Makefile.
#------------------------------------------------------------
#ARCH = MACOSXX86_64
# ARCH = MACOSXX86_64
ARCH = LINUXAMD64
export ARCH

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#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

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2
src/pertable.c
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@@ -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]='-';

17
src/writepdb.c
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@@ -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;
@@ -238,7 +231,7 @@ void write_mmcif_atom_line(FILE *f, const char rec_name[], int id, const char at
if (abpa)
finalabpa = abpa_prob;
status = fprintf(f, "%-7s %-6s %3s %4s %c %4s %6s %d %c %8.3f%8.3f%8.3f%6.2f %2s %d %s\n",
status = fprintf(f, "%-7s %-6s %3s %4s %c %4s %6s %d %c %8.3f %8.3f %8.3f %6.2f %2s %d %s\n",
rec_name, id_buf, symbol, atom_name,alt_loc, res_name, label_asym_id, label_seq_id,insert, x, y, z, occ, charge_buf, res_id,chain);
}

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) : 418.5638
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) : 154.4397
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) : 286.1766
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) : 415.9323
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) : 155.5733
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) : 225.0932
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) : 384.1161
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) : 152.7041
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) : 282.6770
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) : 437.1755
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
#

98
tests/reference_output/123abc_out/pocket19_env_atm.cif
View File

@@ -17,53 +17,53 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 7508 C CA ? THR Dxp 167 ? 42.083 25.551 56.067 0.00 0 394 D
ATOM 7509 C C ? THR Dxp 167 ? 42.091 24.462 57.107 0.00 0 394 D
ATOM 7510 O O ? THR Dxp 167 ? 41.927 23.289 56.784 0.00 0 394 D
ATOM 7511 C CB ? THR Dxp 167 ? 40.671 25.960 55.612 0.00 0 394 D
ATOM 7513 C CG2 ? THR Dxp 167 ? 39.795 26.405 56.782 0.00 0 394 D
ATOM 7516 C C ? ALA Dxp 168 ? 40.899 23.759 59.909 0.00 0 395 D
ATOM 7517 O O ? ALA Dxp 168 ? 40.187 24.764 60.121 -3.35 0 395 D
ATOM 7519 N N ? HIS Dxp 169 ? 40.449 22.501 59.939 0.00 0 396 D
ATOM 7520 C CA ? HIS Dxp 169 ? 39.141 22.139 60.511 0.00 0 396 D
ATOM 7523 C CB ? HIS Dxp 169 ? 38.074 21.770 59.468 0.00 0 396 D
ATOM 7524 C CG ? HIS Dxp 169 ? 36.743 21.442 60.097 0.00 0 396 D
ATOM 7525 N ND1 ? HIS Dxp 169 ? 36.365 20.155 60.429 -1.93 0 396 D
ATOM 7526 C CD2 ? HIS Dxp 169 ? 35.750 22.249 60.547 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 7552 N N ? PHE Dxp 174 ? 42.799 21.115 55.259 0.00 0 401 D
ATOM 7553 C CA ? PHE Dxp 174 ? 42.370 20.808 53.897 0.00 0 401 D
ATOM 7555 O O ? PHE Dxp 174 ? 42.090 23.093 53.386 0.00 0 401 D
ATOM 7556 C CB ? PHE Dxp 174 ? 40.965 20.182 53.857 0.00 0 401 D
ATOM 7557 C CG ? PHE Dxp 174 ? 40.847 18.885 54.646 0.00 0 401 D
ATOM 7558 C CD1 ? PHE Dxp 174 ? 39.696 18.611 55.390 0.00 0 401 D
ATOM 7560 C CE1 ? PHE Dxp 174 ? 39.595 17.433 56.140 0.00 0 401 D
ATOM 7574 C CB ? ILE Dxp 176 ? 38.063 24.490 51.381 0.00 0 403 D
ATOM 7575 C CG1 ? ILE Dxp 176 ? 38.212 24.231 52.898 0.00 0 403 D
ATOM 7576 C CG2 ? ILE Dxp 176 ? 36.592 24.562 50.949 0.00 0 403 D
ATOM 7577 C CD1 ? ILE Dxp 176 ? 37.672 25.382 53.690 0.00 0 403 D
ATOM 7636 C CA ? LEU Dxp 184 ? 34.755 17.589 52.955 0.00 0 411 D
ATOM 7637 C C ? LEU Dxp 184 ? 33.727 17.072 53.991 0.00 0 411 D
ATOM 7638 O O ? LEU Dxp 184 ? 33.870 17.251 55.188 0.00 0 411 D
ATOM 7639 C CB ? LEU Dxp 184 ? 34.244 18.838 52.215 0.00 0 411 D
ATOM 7640 C CG ? LEU Dxp 184 ? 35.197 19.678 51.329 0.00 0 411 D
ATOM 7641 C CD1 ? LEU Dxp 184 ? 34.448 20.808 50.650 0.00 0 411 D
ATOM 7642 C CD2 ? LEU Dxp 184 ? 36.369 20.233 52.078 0.00 0 411 D
ATOM 7643 N N ? ALA Dxp 185 ? 32.696 16.403 53.523 0.00 0 412 D
ATOM 7644 C CA ? ALA Dxp 185 ? 31.641 16.003 54.405 0.00 0 412 D
ATOM 7647 C CB ? ALA Dxp 185 ? 30.355 15.757 53.617 0.00 0 412 D
ATOM 7907 O O ? LEU Dxp 218 ? 34.008 27.525 52.271 -0.40 0 445 D
ATOM 7929 C C ? VAL Dxp 221 ? 31.195 25.263 48.894 0.00 0 448 D
ATOM 7931 C CB ? VAL Dxp 221 ? 33.581 26.362 48.902 0.00 0 448 D
ATOM 7934 N N ? TYR Dxp 222 ? 31.202 24.455 49.938 -1.09 0 449 D
ATOM 7935 C CA ? TYR Dxp 222 ? 30.407 23.254 49.990 0.00 0 449 D
ATOM 7938 C CB ? TYR Dxp 222 ? 30.486 22.638 51.402 0.00 0 449 D
ATOM 7939 C CG ? TYR Dxp 222 ? 29.832 21.273 51.448 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 7942 C CE1 ? TYR Dxp 222 ? 29.998 18.906 51.064 0.00 0 449 D
ATOM 7943 C CE2 ? TYR Dxp 222 ? 27.884 19.861 51.731 0.00 0 449 D
ATOM 7944 C CZ ? TYR Dxp 222 ? 28.663 18.750 51.374 0.00 0 449 D
ATOM 7945 O OH ? TYR Dxp 222 ? 28.142 17.449 51.358 -4.29 0 449 D
ATOM 7508 C CA ? THR Dxp 167 ? 42.083 25.551 56.067 0.00 0 394 D
ATOM 7509 C C ? THR Dxp 167 ? 42.091 24.462 57.107 0.00 0 394 D
ATOM 7510 O O ? THR Dxp 167 ? 41.927 23.289 56.784 0.00 0 394 D
ATOM 7511 C CB ? THR Dxp 167 ? 40.671 25.960 55.612 0.00 0 394 D
ATOM 7513 C CG2 ? THR Dxp 167 ? 39.795 26.405 56.782 0.00 0 394 D
ATOM 7516 C C ? ALA Dxp 168 ? 40.899 23.759 59.909 0.00 0 395 D
ATOM 7517 O O ? ALA Dxp 168 ? 40.187 24.764 60.121 -3.35 0 395 D
ATOM 7519 N N ? HIS Dxp 169 ? 40.449 22.501 59.939 0.00 0 396 D
ATOM 7520 C CA ? HIS Dxp 169 ? 39.141 22.139 60.511 0.00 0 396 D
ATOM 7523 C CB ? HIS Dxp 169 ? 38.074 21.770 59.468 0.00 0 396 D
ATOM 7524 C CG ? HIS Dxp 169 ? 36.743 21.442 60.097 0.00 0 396 D
ATOM 7525 N ND1 ? HIS Dxp 169 ? 36.365 20.155 60.429 -1.93 0 396 D
ATOM 7526 C CD2 ? HIS Dxp 169 ? 35.750 22.249 60.547 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 7552 N N ? PHE Dxp 174 ? 42.799 21.115 55.259 0.00 0 401 D
ATOM 7553 C CA ? PHE Dxp 174 ? 42.370 20.808 53.897 0.00 0 401 D
ATOM 7555 O O ? PHE Dxp 174 ? 42.090 23.093 53.386 0.00 0 401 D
ATOM 7556 C CB ? PHE Dxp 174 ? 40.965 20.182 53.857 0.00 0 401 D
ATOM 7557 C CG ? PHE Dxp 174 ? 40.847 18.885 54.646 0.00 0 401 D
ATOM 7558 C CD1 ? PHE Dxp 174 ? 39.696 18.611 55.390 0.00 0 401 D
ATOM 7560 C CE1 ? PHE Dxp 174 ? 39.595 17.433 56.140 0.00 0 401 D
ATOM 7574 C CB ? ILE Dxp 176 ? 38.063 24.490 51.381 0.00 0 403 D
ATOM 7575 C CG1 ? ILE Dxp 176 ? 38.212 24.231 52.898 0.00 0 403 D
ATOM 7576 C CG2 ? ILE Dxp 176 ? 36.592 24.562 50.949 0.00 0 403 D
ATOM 7577 C CD1 ? ILE Dxp 176 ? 37.672 25.382 53.690 0.00 0 403 D
ATOM 7636 C CA ? LEU Dxp 184 ? 34.755 17.589 52.955 0.00 0 411 D
ATOM 7637 C C ? LEU Dxp 184 ? 33.727 17.072 53.991 0.00 0 411 D
ATOM 7638 O O ? LEU Dxp 184 ? 33.870 17.251 55.188 0.00 0 411 D
ATOM 7639 C CB ? LEU Dxp 184 ? 34.244 18.838 52.215 0.00 0 411 D
ATOM 7640 C CG ? LEU Dxp 184 ? 35.197 19.678 51.329 0.00 0 411 D
ATOM 7641 C CD1 ? LEU Dxp 184 ? 34.448 20.808 50.650 0.00 0 411 D
ATOM 7642 C CD2 ? LEU Dxp 184 ? 36.369 20.233 52.078 0.00 0 411 D
ATOM 7643 N N ? ALA Dxp 185 ? 32.696 16.403 53.523 0.00 0 412 D
ATOM 7644 C CA ? ALA Dxp 185 ? 31.641 16.003 54.405 0.00 0 412 D
ATOM 7647 C CB ? ALA Dxp 185 ? 30.355 15.757 53.617 0.00 0 412 D
ATOM 7907 O O ? LEU Dxp 218 ? 34.008 27.525 52.271 -0.40 0 445 D
ATOM 7929 C C ? VAL Dxp 221 ? 31.195 25.263 48.894 0.00 0 448 D
ATOM 7931 C CB ? VAL Dxp 221 ? 33.581 26.362 48.902 0.00 0 448 D
ATOM 7934 N N ? TYR Dxp 222 ? 31.202 24.455 49.938 -1.09 0 449 D
ATOM 7935 C CA ? TYR Dxp 222 ? 30.407 23.254 49.990 0.00 0 449 D
ATOM 7938 C CB ? TYR Dxp 222 ? 30.486 22.638 51.402 0.00 0 449 D
ATOM 7939 C CG ? TYR Dxp 222 ? 29.832 21.273 51.448 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 7942 C CE1 ? TYR Dxp 222 ? 29.998 18.906 51.064 0.00 0 449 D
ATOM 7943 C CE2 ? TYR Dxp 222 ? 27.884 19.861 51.731 0.00 0 449 D
ATOM 7944 C CZ ? TYR Dxp 222 ? 28.663 18.750 51.374 0.00 0 449 D
ATOM 7945 O OH ? TYR Dxp 222 ? 28.142 17.449 51.358 -4.29 0 449 D
#

234
tests/reference_output/123abc_out/pocket1_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 1:
6 - Hydrophobicity Score : 39.5476
7 - Polarity Score : 18
8 - Amino Acid based volume Score : 4.2857
9 - Pocket volume (Monte Carlo) : 1756.1356
9 - Pocket volume (Monte Carlo) : 1760.2584
10 -Pocket volume (convex hull) : 1610.3746
11 - Charge Score : -4
12 - Local hydrophobic density Score : 53.0308
@@ -39,120 +39,120 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 5124 C CD1 ? LEU Cxp 127 ? 52.412 62.880 19.111 0.00 0 354 C
ATOM 5175 O O ? ILE Cxp 133 ? 50.155 63.679 13.849 -1.07 0 360 C
ATOM 4642 C CD1 ? ILE Cxp 66 ? 57.564 64.926 16.918 0.00 0 293 C
ATOM 5181 C CA ? HIS Cxp 134 ? 49.968 61.358 15.298 0.00 0 361 C
ATOM 5168 C CD2 ? PHE Cxp 132 ? 53.775 68.288 14.726 0.00 0 359 C
ATOM 5165 C CB ? PHE Cxp 132 ? 52.152 67.148 16.265 0.00 0 359 C
ATOM 4607 C CG1 ? VAL Cxp 62 ? 56.843 66.361 13.193 0.00 0 289 C
ATOM 5349 C CD2 ? PHE Cxp 155 ? 58.617 52.809 14.766 0.00 0 382 C
ATOM 4806 C CG2 ? THR Cxp 88 ? 64.918 58.267 15.934 0.00 0 315 C
ATOM 5351 C CE2 ? PHE Cxp 155 ? 58.958 52.743 16.096 0.00 0 382 C
ATOM 4805 O OG1 ? THR Cxp 88 ? 65.292 56.165 17.041 0.00 0 315 C
ATOM 5166 C CG ? PHE Cxp 132 ? 53.337 68.020 16.020 0.00 0 359 C
ATOM 5187 C CD2 ? HIS Cxp 134 ? 52.038 58.986 17.107 0.00 0 361 C
ATOM 5125 C CD2 ? LEU Cxp 127 ? 53.933 64.923 19.034 0.00 0 354 C
ATOM 4367 C CG1 ? VAL Cxp 29 ? 65.278 51.087 12.687 0.00 0 256 C
ATOM 4342 C CG ? TYR Cxp 26 ? 60.508 48.226 13.248 0.00 0 253 C
ATOM 4680 C CD2 ? LEU Cxp 71 ? 55.947 61.004 20.573 0.00 0 298 C
ATOM 5338 C CB ? ASP Cxp 154 ? 55.209 57.618 13.892 0.00 0 381 C
ATOM 4684 O O ? VAL Cxp 72 ? 61.863 60.416 19.355 -5.36 0 299 C
ATOM 4640 C CG1 ? ILE Cxp 66 ? 58.912 65.273 17.720 0.00 0 293 C
ATOM 4677 C CB ? LEU Cxp 71 ? 58.112 61.528 21.791 0.00 0 298 C
ATOM 5341 O OD2 ? ASP Cxp 154 ? 53.714 58.561 12.241 -0.14 0 381 C
ATOM 5183 O O ? HIS Cxp 134 ? 50.262 60.307 13.190 0.00 0 361 C
ATOM 4608 C CG2 ? VAL Cxp 62 ? 57.086 66.805 10.673 0.00 0 289 C
ATOM 4606 C CB ? VAL Cxp 62 ? 57.804 66.325 11.964 0.00 0 289 C
ATOM 4849 C CD2 ? TYR Cxp 93 ? 62.771 44.062 27.626 0.00 0 320 C
ATOM 4898 C CE1 ? TYR Cxp 99 ? 58.734 44.320 28.340 0.00 0 326 C
ATOM 4896 C CD1 ? TYR Cxp 99 ? 58.352 44.217 27.023 0.00 0 326 C
ATOM 4924 O O ? GLU Cxp 102 ? 56.618 37.405 27.670 -1.21 0 329 C
ATOM 4533 C CB ? GLU Cxp 52 ? 60.007 57.267 0.138 0.00 0 279 C
ATOM 4493 N NZ ? LYS Cxp 44 ? 59.948 55.800 8.159 0.00 0 271 C
ATOM 4492 C CE ? LYS Cxp 44 ? 61.398 55.419 7.935 0.00 0 271 C
ATOM 4565 C CD1 ? PHE Cxp 56 ? 63.711 58.360 4.956 0.00 0 283 C
ATOM 4491 C CD ? LYS Cxp 44 ? 62.464 55.863 8.961 0.00 0 271 C
ATOM 4591 O OE2 ? GLU Cxp 59 ? 60.141 58.852 10.727 -1.07 0 286 C
ATOM 4489 C CB ? LYS Cxp 44 ? 64.904 55.444 9.602 0.00 0 271 C
ATOM 4344 C CD2 ? TYR Cxp 26 ? 59.377 48.648 13.987 0.00 0 253 C
ATOM 4477 C CB ? ALA Cxp 42 ? 66.815 52.711 16.102 0.00 0 269 C
ATOM 4928 O OE1 ? GLU Cxp 102 ? 58.396 38.729 22.754 -0.95 0 329 C
ATOM 4845 O O ? TYR Cxp 93 ? 60.677 45.046 23.639 -4.02 0 320 C
ATOM 4507 C CD1 ? LEU Cxp 46 ? 63.457 56.650 1.429 0.00 0 273 C
ATOM 4614 C CG ? MET Cxp 63 ? 60.952 62.629 14.053 0.00 0 290 C
ATOM 4615 S SD ? MET Cxp 63 ? 61.859 61.128 13.673 0.00 0 290 C
ATOM 5334 N N ? ASP Cxp 154 ? 56.468 56.249 15.507 0.00 0 381 C
ATOM 4854 N N ? GLY Cxp 94 ? 61.926 46.515 22.505 -1.09 0 321 C
ATOM 4855 C CA ? GLY Cxp 94 ? 61.148 46.414 21.286 0.00 0 321 C
ATOM 4826 C CZ ? PHE Cxp 90 ? 68.029 47.527 20.408 0.00 0 317 C
ATOM 4838 O O ? THR Cxp 92 ? 65.169 45.657 23.913 0.00 0 319 C
ATOM 4858 N N ? ASN Cxp 95 ? 58.837 46.563 20.532 -2.19 0 322 C
ATOM 4864 O OD1 ? ASN Cxp 95 ? 57.197 45.110 18.091 -1.07 0 322 C
ATOM 4889 O OD2 ? ASP Cxp 98 ? 56.786 42.248 18.314 -0.81 0 325 C
ATOM 4931 C CA ? CYS Cxp 103 ? 55.713 39.474 29.139 0.00 0 330 C
ATOM 4923 C C ? GLU Cxp 102 ? 55.803 38.136 27.151 0.00 0 329 C
ATOM 5337 O O ? ASP Cxp 154 ? 57.341 56.209 12.768 -1.07 0 381 C
ATOM 4891 C CA ? TYR Cxp 99 ? 56.204 43.137 24.766 0.00 0 326 C
ATOM 4890 N N ? TYR Cxp 99 ? 55.885 43.129 23.365 -2.19 0 326 C
ATOM 4925 C CB ? GLU Cxp 102 ? 56.670 38.222 24.775 0.00 0 329 C
ATOM 4341 C CB ? TYR Cxp 26 ? 60.784 48.778 11.861 0.00 0 253 C
ATOM 4686 C CG1 ? VAL Cxp 72 ? 60.468 57.953 18.334 0.00 0 299 C
ATOM 5333 C CB ? ALA Cxp 153 ? 57.973 55.244 17.737 0.00 0 380 C
ATOM 4687 C CG2 ? VAL Cxp 72 ? 62.471 56.742 19.102 0.00 0 299 C
ATOM 4314 C CD1 ? LEU Cxp 21 ? 66.372 48.924 15.249 0.00 0 248 C
ATOM 4822 C CD1 ? PHE Cxp 90 ? 68.357 49.652 19.357 0.00 0 317 C
ATOM 4827 N N ? MET Cxp 91 ? 65.600 51.395 21.975 0.00 0 318 C
ATOM 4587 C CB ? GLU Cxp 59 ? 59.660 61.810 8.754 0.00 0 286 C
ATOM 4584 C CA ? GLU Cxp 59 ? 59.760 63.312 8.983 0.00 0 286 C
ATOM 4348 O OH ? TYR Cxp 26 ? 59.736 46.661 17.066 -2.14 0 253 C
ATOM 4335 O OE1 ? GLN Cxp 25 ? 58.998 43.247 14.898 -4.69 0 252 C
ATOM 4886 C CB ? ASP Cxp 98 ? 56.203 41.956 20.500 0.00 0 325 C
ATOM 4929 O OE2 ? GLU Cxp 102 ? 57.083 38.222 21.105 -0.54 0 329 C
ATOM 4316 N N ? GLY Cxp 22 ? 64.012 43.884 14.345 -6.98 0 249 C
ATOM 4315 C CD2 ? LEU Cxp 21 ? 67.339 46.763 16.058 0.00 0 248 C
ATOM 4312 C CB ? LEU Cxp 21 ? 65.502 46.661 14.421 0.00 0 248 C
ATOM 4893 O O ? TYR Cxp 99 ? 55.173 41.873 26.595 0.00 0 326 C
ATOM 5331 C C ? ALA Cxp 153 ? 55.953 56.313 16.712 0.00 0 380 C
ATOM 5332 O O ? ALA Cxp 153 ? 54.761 56.347 16.907 0.00 0 380 C
ATOM 4485 N N ? LYS Cxp 44 ? 66.985 54.643 10.662 0.00 0 271 C
ATOM 4317 C CA ? GLY Cxp 22 ? 62.747 43.150 14.231 0.00 0 249 C
ATOM 4343 C CD1 ? TYR Cxp 26 ? 61.357 47.296 13.808 0.00 0 253 C
ATOM 4830 O O ? MET Cxp 91 ? 64.488 48.834 22.426 0.00 0 318 C
ATOM 4824 C CE1 ? PHE Cxp 90 ? 68.165 48.287 19.279 0.00 0 317 C
ATOM 5258 C CD1 ? LEU Cxp 143 ? 60.801 52.853 19.522 0.00 0 370 C
ATOM 4810 O O ? GLU Cxp 89 ? 66.226 54.641 19.567 0.00 0 316 C
ATOM 4590 O OE1 ? GLU Cxp 59 ? 60.143 59.180 8.562 0.00 0 286 C
ATOM 4560 C CA ? PHE Cxp 56 ? 61.727 61.139 4.612 0.00 0 283 C
ATOM 4552 C C ? GLU Cxp 55 ? 59.443 61.938 4.041 0.00 0 282 C
ATOM 4553 O O ? GLU Cxp 55 ? 59.074 62.152 5.210 -0.40 0 282 C
ATOM 4559 N N ? PHE Cxp 56 ? 60.677 61.556 3.690 0.00 0 283 C
ATOM 5354 C CA ? GLY Cxp 156 ? 55.185 54.289 9.070 0.00 0 383 C
ATOM 5340 O OD1 ? ASP Cxp 154 ? 54.160 56.484 12.072 -0.40 0 381 C
ATOM 4588 C CG ? GLU Cxp 59 ? 59.879 61.018 10.009 0.00 0 286 C
ATOM 4586 O O ? GLU Cxp 59 ? 60.890 64.044 10.965 0.00 0 286 C
ATOM 4554 C CB ? GLU Cxp 55 ? 57.705 60.840 2.562 0.00 0 282 C
ATOM 5356 O O ? GLY Cxp 156 ? 55.311 52.499 7.563 -3.62 0 383 C
ATOM 5376 C CG ? ARG Cxp 159 ? 54.486 53.056 3.655 0.00 0 386 C
ATOM 5259 C CD2 ? LEU Cxp 143 ? 60.391 50.436 19.544 0.00 0 370 C
ATOM 4346 C CE2 ? TYR Cxp 26 ? 59.090 48.126 15.277 0.00 0 253 C
ATOM 4347 C CZ ? TYR Cxp 26 ? 59.971 47.200 15.806 0.00 0 253 C
ATOM 4345 C CE1 ? TYR Cxp 26 ? 61.109 46.769 15.049 0.00 0 253 C
ATOM 4790 C CG2 ? ILE Cxp 86 ? 65.267 59.719 11.684 0.00 0 313 C
ATOM 5343 C CA ? PHE Cxp 155 ? 57.162 53.520 12.244 0.00 0 382 C
ATOM 5345 O O ? PHE Cxp 155 ? 57.545 52.974 9.992 -1.07 0 382 C
ATOM 4476 O O ? ALA Cxp 42 ? 68.283 54.987 14.590 0.00 0 269 C
ATOM 4497 O O ? THR Cxp 45 ? 65.625 53.907 4.664 -2.55 0 272 C
ATOM 4368 C CG2 ? VAL Cxp 29 ? 63.667 51.380 10.691 0.00 0 256 C
ATOM 5346 C CB ? PHE Cxp 155 ? 57.304 52.068 12.736 0.00 0 382 C
ATOM 5353 N N ? GLY Cxp 156 ? 55.685 54.235 10.437 0.00 0 383 C
ATOM 5330 C CA ? ALA Cxp 153 ? 56.928 56.348 17.874 0.00 0 380 C
ATOM 5325 O O ? VAL Cxp 152 ? 57.290 57.718 20.233 0.00 0 379 C
ATOM 4589 C CD ? GLU Cxp 59 ? 60.082 59.588 9.746 0.00 0 286 C
ATOM 5339 C CG ? ASP Cxp 154 ? 54.313 57.558 12.649 0.00 0 381 C
ATOM 4787 O O ? ILE Cxp 86 ? 67.579 57.024 11.540 0.00 0 313 C
ATOM 4532 O O ? GLU Cxp 52 ? 60.629 60.058 1.220 -1.07 0 279 C
ATOM 4563 C CB ? PHE Cxp 56 ? 62.803 60.407 3.827 0.00 0 283 C
ATOM 4555 C CG ? GLU Cxp 55 ? 56.341 60.714 3.218 0.00 0 282 C
ATOM 4557 O OE1 ? GLU Cxp 55 ? 54.968 62.335 4.361 0.00 0 282 C
ATOM 5124 C CD1 ? LEU Cxp 127 ? 52.412 62.880 19.111 0.00 0 354 C
ATOM 5175 O O ? ILE Cxp 133 ? 50.155 63.679 13.849 -1.07 0 360 C
ATOM 4642 C CD1 ? ILE Cxp 66 ? 57.564 64.926 16.918 0.00 0 293 C
ATOM 5181 C CA ? HIS Cxp 134 ? 49.968 61.358 15.298 0.00 0 361 C
ATOM 5168 C CD2 ? PHE Cxp 132 ? 53.775 68.288 14.726 0.00 0 359 C
ATOM 5165 C CB ? PHE Cxp 132 ? 52.152 67.148 16.265 0.00 0 359 C
ATOM 4607 C CG1 ? VAL Cxp 62 ? 56.843 66.361 13.193 0.00 0 289 C
ATOM 5349 C CD2 ? PHE Cxp 155 ? 58.617 52.809 14.766 0.00 0 382 C
ATOM 4806 C CG2 ? THR Cxp 88 ? 64.918 58.267 15.934 0.00 0 315 C
ATOM 5351 C CE2 ? PHE Cxp 155 ? 58.958 52.743 16.096 0.00 0 382 C
ATOM 4805 O OG1 ? THR Cxp 88 ? 65.292 56.165 17.041 0.00 0 315 C
ATOM 5166 C CG ? PHE Cxp 132 ? 53.337 68.020 16.020 0.00 0 359 C
ATOM 5187 C CD2 ? HIS Cxp 134 ? 52.038 58.986 17.107 0.00 0 361 C
ATOM 5125 C CD2 ? LEU Cxp 127 ? 53.933 64.923 19.034 0.00 0 354 C
ATOM 4367 C CG1 ? VAL Cxp 29 ? 65.278 51.087 12.687 0.00 0 256 C
ATOM 4342 C CG ? TYR Cxp 26 ? 60.508 48.226 13.248 0.00 0 253 C
ATOM 4680 C CD2 ? LEU Cxp 71 ? 55.947 61.004 20.573 0.00 0 298 C
ATOM 5338 C CB ? ASP Cxp 154 ? 55.209 57.618 13.892 0.00 0 381 C
ATOM 4684 O O ? VAL Cxp 72 ? 61.863 60.416 19.355 -5.36 0 299 C
ATOM 4640 C CG1 ? ILE Cxp 66 ? 58.912 65.273 17.720 0.00 0 293 C
ATOM 4677 C CB ? LEU Cxp 71 ? 58.112 61.528 21.791 0.00 0 298 C
ATOM 5341 O OD2 ? ASP Cxp 154 ? 53.714 58.561 12.241 -0.14 0 381 C
ATOM 5183 O O ? HIS Cxp 134 ? 50.262 60.307 13.190 0.00 0 361 C
ATOM 4608 C CG2 ? VAL Cxp 62 ? 57.086 66.805 10.673 0.00 0 289 C
ATOM 4606 C CB ? VAL Cxp 62 ? 57.804 66.325 11.964 0.00 0 289 C
ATOM 4849 C CD2 ? TYR Cxp 93 ? 62.771 44.062 27.626 0.00 0 320 C
ATOM 4898 C CE1 ? TYR Cxp 99 ? 58.734 44.320 28.340 0.00 0 326 C
ATOM 4896 C CD1 ? TYR Cxp 99 ? 58.352 44.217 27.023 0.00 0 326 C
ATOM 4924 O O ? GLU Cxp 102 ? 56.618 37.405 27.670 -1.21 0 329 C
ATOM 4533 C CB ? GLU Cxp 52 ? 60.007 57.267 0.138 0.00 0 279 C
ATOM 4493 N NZ ? LYS Cxp 44 ? 59.948 55.800 8.159 0.00 0 271 C
ATOM 4492 C CE ? LYS Cxp 44 ? 61.398 55.419 7.935 0.00 0 271 C
ATOM 4565 C CD1 ? PHE Cxp 56 ? 63.711 58.360 4.956 0.00 0 283 C
ATOM 4491 C CD ? LYS Cxp 44 ? 62.464 55.863 8.961 0.00 0 271 C
ATOM 4591 O OE2 ? GLU Cxp 59 ? 60.141 58.852 10.727 -1.07 0 286 C
ATOM 4489 C CB ? LYS Cxp 44 ? 64.904 55.444 9.602 0.00 0 271 C
ATOM 4344 C CD2 ? TYR Cxp 26 ? 59.377 48.648 13.987 0.00 0 253 C
ATOM 4477 C CB ? ALA Cxp 42 ? 66.815 52.711 16.102 0.00 0 269 C
ATOM 4928 O OE1 ? GLU Cxp 102 ? 58.396 38.729 22.754 -0.95 0 329 C
ATOM 4845 O O ? TYR Cxp 93 ? 60.677 45.046 23.639 -4.02 0 320 C
ATOM 4507 C CD1 ? LEU Cxp 46 ? 63.457 56.650 1.429 0.00 0 273 C
ATOM 4614 C CG ? MET Cxp 63 ? 60.952 62.629 14.053 0.00 0 290 C
ATOM 4615 S SD ? MET Cxp 63 ? 61.859 61.128 13.673 0.00 0 290 C
ATOM 5334 N N ? ASP Cxp 154 ? 56.468 56.249 15.507 0.00 0 381 C
ATOM 4854 N N ? GLY Cxp 94 ? 61.926 46.515 22.505 -1.09 0 321 C
ATOM 4855 C CA ? GLY Cxp 94 ? 61.148 46.414 21.286 0.00 0 321 C
ATOM 4826 C CZ ? PHE Cxp 90 ? 68.029 47.527 20.408 0.00 0 317 C
ATOM 4838 O O ? THR Cxp 92 ? 65.169 45.657 23.913 0.00 0 319 C
ATOM 4858 N N ? ASN Cxp 95 ? 58.837 46.563 20.532 -2.19 0 322 C
ATOM 4864 O OD1 ? ASN Cxp 95 ? 57.197 45.110 18.091 -1.07 0 322 C
ATOM 4889 O OD2 ? ASP Cxp 98 ? 56.786 42.248 18.314 -0.81 0 325 C
ATOM 4931 C CA ? CYS Cxp 103 ? 55.713 39.474 29.139 0.00 0 330 C
ATOM 4923 C C ? GLU Cxp 102 ? 55.803 38.136 27.151 0.00 0 329 C
ATOM 5337 O O ? ASP Cxp 154 ? 57.341 56.209 12.768 -1.07 0 381 C
ATOM 4891 C CA ? TYR Cxp 99 ? 56.204 43.137 24.766 0.00 0 326 C
ATOM 4890 N N ? TYR Cxp 99 ? 55.885 43.129 23.365 -2.19 0 326 C
ATOM 4925 C CB ? GLU Cxp 102 ? 56.670 38.222 24.775 0.00 0 329 C
ATOM 4341 C CB ? TYR Cxp 26 ? 60.784 48.778 11.861 0.00 0 253 C
ATOM 4686 C CG1 ? VAL Cxp 72 ? 60.468 57.953 18.334 0.00 0 299 C
ATOM 5333 C CB ? ALA Cxp 153 ? 57.973 55.244 17.737 0.00 0 380 C
ATOM 4687 C CG2 ? VAL Cxp 72 ? 62.471 56.742 19.102 0.00 0 299 C
ATOM 4314 C CD1 ? LEU Cxp 21 ? 66.372 48.924 15.249 0.00 0 248 C
ATOM 4822 C CD1 ? PHE Cxp 90 ? 68.357 49.652 19.357 0.00 0 317 C
ATOM 4827 N N ? MET Cxp 91 ? 65.600 51.395 21.975 0.00 0 318 C
ATOM 4587 C CB ? GLU Cxp 59 ? 59.660 61.810 8.754 0.00 0 286 C
ATOM 4584 C CA ? GLU Cxp 59 ? 59.760 63.312 8.983 0.00 0 286 C
ATOM 4348 O OH ? TYR Cxp 26 ? 59.736 46.661 17.066 -2.14 0 253 C
ATOM 4335 O OE1 ? GLN Cxp 25 ? 58.998 43.247 14.898 -4.69 0 252 C
ATOM 4886 C CB ? ASP Cxp 98 ? 56.203 41.956 20.500 0.00 0 325 C
ATOM 4929 O OE2 ? GLU Cxp 102 ? 57.083 38.222 21.105 -0.54 0 329 C
ATOM 4316 N N ? GLY Cxp 22 ? 64.012 43.884 14.345 -6.98 0 249 C
ATOM 4315 C CD2 ? LEU Cxp 21 ? 67.339 46.763 16.058 0.00 0 248 C
ATOM 4312 C CB ? LEU Cxp 21 ? 65.502 46.661 14.421 0.00 0 248 C
ATOM 4893 O O ? TYR Cxp 99 ? 55.173 41.873 26.595 0.00 0 326 C
ATOM 5331 C C ? ALA Cxp 153 ? 55.953 56.313 16.712 0.00 0 380 C
ATOM 5332 O O ? ALA Cxp 153 ? 54.761 56.347 16.907 0.00 0 380 C
ATOM 4485 N N ? LYS Cxp 44 ? 66.985 54.643 10.662 0.00 0 271 C
ATOM 4317 C CA ? GLY Cxp 22 ? 62.747 43.150 14.231 0.00 0 249 C
ATOM 4343 C CD1 ? TYR Cxp 26 ? 61.357 47.296 13.808 0.00 0 253 C
ATOM 4830 O O ? MET Cxp 91 ? 64.488 48.834 22.426 0.00 0 318 C
ATOM 4824 C CE1 ? PHE Cxp 90 ? 68.165 48.287 19.279 0.00 0 317 C
ATOM 5258 C CD1 ? LEU Cxp 143 ? 60.801 52.853 19.522 0.00 0 370 C
ATOM 4810 O O ? GLU Cxp 89 ? 66.226 54.641 19.567 0.00 0 316 C
ATOM 4590 O OE1 ? GLU Cxp 59 ? 60.143 59.180 8.562 0.00 0 286 C
ATOM 4560 C CA ? PHE Cxp 56 ? 61.727 61.139 4.612 0.00 0 283 C
ATOM 4552 C C ? GLU Cxp 55 ? 59.443 61.938 4.041 0.00 0 282 C
ATOM 4553 O O ? GLU Cxp 55 ? 59.074 62.152 5.210 -0.40 0 282 C
ATOM 4559 N N ? PHE Cxp 56 ? 60.677 61.556 3.690 0.00 0 283 C
ATOM 5354 C CA ? GLY Cxp 156 ? 55.185 54.289 9.070 0.00 0 383 C
ATOM 5340 O OD1 ? ASP Cxp 154 ? 54.160 56.484 12.072 -0.40 0 381 C
ATOM 4588 C CG ? GLU Cxp 59 ? 59.879 61.018 10.009 0.00 0 286 C
ATOM 4586 O O ? GLU Cxp 59 ? 60.890 64.044 10.965 0.00 0 286 C
ATOM 4554 C CB ? GLU Cxp 55 ? 57.705 60.840 2.562 0.00 0 282 C
ATOM 5356 O O ? GLY Cxp 156 ? 55.311 52.499 7.563 -3.62 0 383 C
ATOM 5376 C CG ? ARG Cxp 159 ? 54.486 53.056 3.655 0.00 0 386 C
ATOM 5259 C CD2 ? LEU Cxp 143 ? 60.391 50.436 19.544 0.00 0 370 C
ATOM 4346 C CE2 ? TYR Cxp 26 ? 59.090 48.126 15.277 0.00 0 253 C
ATOM 4347 C CZ ? TYR Cxp 26 ? 59.971 47.200 15.806 0.00 0 253 C
ATOM 4345 C CE1 ? TYR Cxp 26 ? 61.109 46.769 15.049 0.00 0 253 C
ATOM 4790 C CG2 ? ILE Cxp 86 ? 65.267 59.719 11.684 0.00 0 313 C
ATOM 5343 C CA ? PHE Cxp 155 ? 57.162 53.520 12.244 0.00 0 382 C
ATOM 5345 O O ? PHE Cxp 155 ? 57.545 52.974 9.992 -1.07 0 382 C
ATOM 4476 O O ? ALA Cxp 42 ? 68.283 54.987 14.590 0.00 0 269 C
ATOM 4497 O O ? THR Cxp 45 ? 65.625 53.907 4.664 -2.55 0 272 C
ATOM 4368 C CG2 ? VAL Cxp 29 ? 63.667 51.380 10.691 0.00 0 256 C
ATOM 5346 C CB ? PHE Cxp 155 ? 57.304 52.068 12.736 0.00 0 382 C
ATOM 5353 N N ? GLY Cxp 156 ? 55.685 54.235 10.437 0.00 0 383 C
ATOM 5330 C CA ? ALA Cxp 153 ? 56.928 56.348 17.874 0.00 0 380 C
ATOM 5325 O O ? VAL Cxp 152 ? 57.290 57.718 20.233 0.00 0 379 C
ATOM 4589 C CD ? GLU Cxp 59 ? 60.082 59.588 9.746 0.00 0 286 C
ATOM 5339 C CG ? ASP Cxp 154 ? 54.313 57.558 12.649 0.00 0 381 C
ATOM 4787 O O ? ILE Cxp 86 ? 67.579 57.024 11.540 0.00 0 313 C
ATOM 4532 O O ? GLU Cxp 52 ? 60.629 60.058 1.220 -1.07 0 279 C
ATOM 4563 C CB ? PHE Cxp 56 ? 62.803 60.407 3.827 0.00 0 283 C
ATOM 4555 C CG ? GLU Cxp 55 ? 56.341 60.714 3.218 0.00 0 282 C
ATOM 4557 O OE1 ? GLU Cxp 55 ? 54.968 62.335 4.361 0.00 0 282 C
#

426
tests/reference_output/123abc_out/pocket1_env_atm.cif
View File

@@ -17,217 +17,217 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 4309 C CA ? LEU Cxp 21 ? 65.825 45.363 13.662 0.00 0 248 C
ATOM 4310 C C ? LEU Cxp 21 ? 64.536 44.614 13.361 0.00 0 248 C
ATOM 4312 C CB ? LEU Cxp 21 ? 65.502 46.661 14.421 0.00 0 248 C
ATOM 4313 C CG ? LEU Cxp 21 ? 66.698 47.490 14.883 0.00 0 248 C
ATOM 4314 C CD1 ? LEU Cxp 21 ? 66.372 48.924 15.249 0.00 0 248 C
ATOM 4315 C CD2 ? LEU Cxp 21 ? 67.339 46.763 16.058 0.00 0 248 C
ATOM 4316 N N ? GLY Cxp 22 ? 64.012 43.884 14.345 -6.98 0 249 C
ATOM 4317 C CA ? GLY Cxp 22 ? 62.747 43.150 14.231 0.00 0 249 C
ATOM 4334 C CD ? GLN Cxp 25 ? 58.140 44.074 14.570 0.00 0 252 C
ATOM 4335 O OE1 ? GLN Cxp 25 ? 58.998 43.247 14.898 -4.69 0 252 C
ATOM 4336 N NE2 ? GLN Cxp 25 ? 57.317 44.634 15.447 -3.70 0 252 C
ATOM 4338 C CA ? TYR Cxp 26 ? 60.002 48.078 10.730 0.00 0 253 C
ATOM 4340 O O ? TYR Cxp 26 ? 60.592 49.665 9.045 -3.21 0 253 C
ATOM 4341 C CB ? TYR Cxp 26 ? 60.784 48.778 11.861 0.00 0 253 C
ATOM 4342 C CG ? TYR Cxp 26 ? 60.508 48.226 13.248 0.00 0 253 C
ATOM 4343 C CD1 ? TYR Cxp 26 ? 61.357 47.296 13.808 0.00 0 253 C
ATOM 4344 C CD2 ? TYR Cxp 26 ? 59.377 48.648 13.987 0.00 0 253 C
ATOM 4345 C CE1 ? TYR Cxp 26 ? 61.109 46.769 15.049 0.00 0 253 C
ATOM 4346 C CE2 ? TYR Cxp 26 ? 59.090 48.126 15.277 0.00 0 253 C
ATOM 4347 C CZ ? TYR Cxp 26 ? 59.971 47.200 15.806 0.00 0 253 C
ATOM 4348 O OH ? TYR Cxp 26 ? 59.736 46.661 17.066 -2.14 0 253 C
ATOM 4366 C CB ? VAL Cxp 29 ? 64.687 50.461 11.321 0.00 0 256 C
ATOM 4367 C CG1 ? VAL Cxp 29 ? 65.278 51.087 12.687 0.00 0 256 C
ATOM 4368 C CG2 ? VAL Cxp 29 ? 63.667 51.380 10.691 0.00 0 256 C
ATOM 4474 C CA ? ALA Cxp 42 ? 68.331 52.880 15.676 0.00 0 269 C
ATOM 4475 C C ? ALA Cxp 42 ? 68.451 53.776 14.487 0.00 0 269 C
ATOM 4476 O O ? ALA Cxp 42 ? 68.283 54.987 14.590 0.00 0 269 C
ATOM 4477 C CB ? ALA Cxp 42 ? 66.815 52.711 16.102 0.00 0 269 C
ATOM 4478 N N ? VAL Cxp 43 ? 68.686 53.184 13.337 0.00 0 270 C
ATOM 4479 C CA ? VAL Cxp 43 ? 68.854 53.984 12.121 0.00 0 270 C
ATOM 4480 C C ? VAL Cxp 43 ? 67.829 53.673 11.024 0.00 0 270 C
ATOM 4485 N N ? LYS Cxp 44 ? 66.985 54.643 10.662 0.00 0 271 C
ATOM 4486 C CA ? LYS Cxp 44 ? 66.141 54.548 9.456 0.00 0 271 C
ATOM 4489 C CB ? LYS Cxp 44 ? 64.904 55.444 9.602 0.00 0 271 C
ATOM 4490 C CG ? LYS Cxp 44 ? 63.734 55.094 8.667 0.00 0 271 C
ATOM 4491 C CD ? LYS Cxp 44 ? 62.464 55.863 8.961 0.00 0 271 C
ATOM 4492 C CE ? LYS Cxp 44 ? 61.398 55.419 7.935 0.00 0 271 C
ATOM 4493 N NZ ? LYS Cxp 44 ? 59.948 55.800 8.159 0.00 0 271 C
ATOM 4496 C C ? THR Cxp 45 ? 66.704 54.505 4.719 0.00 0 272 C
ATOM 4497 O O ? THR Cxp 45 ? 65.625 53.907 4.664 -2.55 0 272 C
ATOM 4505 C CB ? LEU Cxp 46 ? 65.738 56.785 2.407 0.00 0 273 C
ATOM 4507 C CD1 ? LEU Cxp 46 ? 63.457 56.650 1.429 0.00 0 273 C
ATOM 4530 C CA ? GLU Cxp 52 ? 59.974 58.619 -0.607 0.00 0 279 C
ATOM 4531 C C ? GLU Cxp 52 ? 60.889 59.675 0.070 0.00 0 279 C
ATOM 4532 O O ? GLU Cxp 52 ? 60.629 60.058 1.220 -1.07 0 279 C
ATOM 4533 C CB ? GLU Cxp 52 ? 60.007 57.267 0.138 0.00 0 279 C
ATOM 4551 C CA ? GLU Cxp 55 ? 58.464 62.142 2.868 0.00 0 282 C
ATOM 4552 C C ? GLU Cxp 55 ? 59.443 61.938 4.041 0.00 0 282 C
ATOM 4553 O O ? GLU Cxp 55 ? 59.074 62.152 5.210 -0.40 0 282 C
ATOM 4554 C CB ? GLU Cxp 55 ? 57.705 60.840 2.562 0.00 0 282 C
ATOM 4555 C CG ? GLU Cxp 55 ? 56.341 60.714 3.218 0.00 0 282 C
ATOM 4556 C CD ? GLU Cxp 55 ? 55.575 62.043 3.296 0.00 0 282 C
ATOM 4557 O OE1 ? GLU Cxp 55 ? 54.968 62.335 4.361 0.00 0 282 C
ATOM 4559 N N ? PHE Cxp 56 ? 60.677 61.556 3.690 0.00 0 283 C
ATOM 4560 C CA ? PHE Cxp 56 ? 61.727 61.139 4.612 0.00 0 283 C
ATOM 4563 C CB ? PHE Cxp 56 ? 62.803 60.407 3.827 0.00 0 283 C
ATOM 4564 C CG ? PHE Cxp 56 ? 63.829 59.722 4.676 0.00 0 283 C
ATOM 4565 C CD1 ? PHE Cxp 56 ? 63.711 58.360 4.956 0.00 0 283 C
ATOM 4567 C CE1 ? PHE Cxp 56 ? 64.665 57.708 5.732 0.00 0 283 C
ATOM 4581 O O ? LYS Cxp 58 ? 59.033 65.956 8.597 0.00 0 285 C
ATOM 4583 N N ? GLU Cxp 59 ? 59.754 64.014 7.713 -1.09 0 286 C
ATOM 4584 C CA ? GLU Cxp 59 ? 59.760 63.312 8.983 0.00 0 286 C
ATOM 4585 C C ? GLU Cxp 59 ? 61.012 63.718 9.801 0.00 0 286 C
ATOM 4586 O O ? GLU Cxp 59 ? 60.890 64.044 10.965 0.00 0 286 C
ATOM 4587 C CB ? GLU Cxp 59 ? 59.660 61.810 8.754 0.00 0 286 C
ATOM 4588 C CG ? GLU Cxp 59 ? 59.879 61.018 10.009 0.00 0 286 C
ATOM 4589 C CD ? GLU Cxp 59 ? 60.082 59.588 9.746 0.00 0 286 C
ATOM 4590 O OE1 ? GLU Cxp 59 ? 60.143 59.180 8.562 0.00 0 286 C
ATOM 4591 O OE2 ? GLU Cxp 59 ? 60.141 58.852 10.727 -1.07 0 286 C
ATOM 4604 C C ? VAL Cxp 62 ? 59.706 66.684 13.538 0.00 0 289 C
ATOM 4606 C CB ? VAL Cxp 62 ? 57.804 66.325 11.964 0.00 0 289 C
ATOM 4607 C CG1 ? VAL Cxp 62 ? 56.843 66.361 13.193 0.00 0 289 C
ATOM 4608 C CG2 ? VAL Cxp 62 ? 57.086 66.805 10.673 0.00 0 289 C
ATOM 4609 N N ? MET Cxp 63 ? 60.563 65.681 13.428 0.00 0 290 C
ATOM 4613 C CB ? MET Cxp 63 ? 61.901 63.786 14.236 0.00 0 290 C
ATOM 4614 C CG ? MET Cxp 63 ? 60.952 62.629 14.053 0.00 0 290 C
ATOM 4615 S SD ? MET Cxp 63 ? 61.859 61.128 13.673 0.00 0 290 C
ATOM 4616 C CE ? MET Cxp 63 ? 61.818 61.384 11.995 0.00 0 290 C
ATOM 4639 C CB ? ILE Cxp 66 ? 58.639 66.208 18.869 0.00 0 293 C
ATOM 4640 C CG1 ? ILE Cxp 66 ? 58.912 65.273 17.720 0.00 0 293 C
ATOM 4642 C CD1 ? ILE Cxp 66 ? 57.564 64.926 16.918 0.00 0 293 C
ATOM 4674 C CA ? LEU Cxp 71 ? 58.528 60.228 22.492 0.00 0 298 C
ATOM 4675 C C ? LEU Cxp 71 ? 59.922 59.793 22.078 0.00 0 298 C
ATOM 4677 C CB ? LEU Cxp 71 ? 58.112 61.528 21.791 0.00 0 298 C
ATOM 4678 C CG ? LEU Cxp 71 ? 56.577 61.697 21.797 0.00 0 298 C
ATOM 4680 C CD2 ? LEU Cxp 71 ? 55.947 61.004 20.573 0.00 0 298 C
ATOM 4681 N N ? VAL Cxp 72 ? 60.009 58.893 21.100 0.00 0 299 C
ATOM 4683 C C ? VAL Cxp 72 ? 62.252 59.595 20.196 0.00 0 299 C
ATOM 4684 O O ? VAL Cxp 72 ? 61.863 60.416 19.355 -5.36 0 299 C
ATOM 4685 C CB ? VAL Cxp 72 ? 61.147 57.312 19.529 0.00 0 299 C
ATOM 4686 C CG1 ? VAL Cxp 72 ? 60.468 57.953 18.334 0.00 0 299 C
ATOM 4687 C CG2 ? VAL Cxp 72 ? 62.471 56.742 19.102 0.00 0 299 C
ATOM 4786 C C ? ILE Cxp 86 ? 67.749 58.236 11.640 0.00 0 313 C
ATOM 4787 O O ? ILE Cxp 86 ? 67.579 57.024 11.540 0.00 0 313 C
ATOM 4788 C CB ? ILE Cxp 86 ? 65.914 59.237 10.348 0.00 0 313 C
ATOM 4790 C CG2 ? ILE Cxp 86 ? 65.267 59.719 11.684 0.00 0 313 C
ATOM 4800 N N ? THR Cxp 88 ? 67.723 57.504 15.818 0.00 0 315 C
ATOM 4804 C CB ? THR Cxp 88 ? 65.559 57.569 17.104 0.00 0 315 C
ATOM 4805 O OG1 ? THR Cxp 88 ? 65.292 56.165 17.041 0.00 0 315 C
ATOM 4806 C CG2 ? THR Cxp 88 ? 64.918 58.267 15.934 0.00 0 315 C
ATOM 4809 C C ? GLU Cxp 89 ? 67.131 54.920 20.346 0.00 0 316 C
ATOM 4810 O O ? GLU Cxp 89 ? 66.226 54.641 19.567 0.00 0 316 C
ATOM 4817 C CA ? PHE Cxp 90 ? 67.450 52.586 20.886 0.00 0 317 C
ATOM 4818 C C ? PHE Cxp 90 ? 66.693 52.151 22.165 0.00 0 317 C
ATOM 4820 C CB ? PHE Cxp 90 ? 68.719 51.763 20.661 0.00 0 317 C
ATOM 4821 C CG ? PHE Cxp 90 ? 68.478 50.271 20.568 0.00 0 317 C
ATOM 4822 C CD1 ? PHE Cxp 90 ? 68.357 49.652 19.357 0.00 0 317 C
ATOM 4824 C CE1 ? PHE Cxp 90 ? 68.165 48.287 19.279 0.00 0 317 C
ATOM 4825 C CE2 ? PHE Cxp 90 ? 68.168 48.136 21.643 0.00 0 317 C
ATOM 4826 C CZ ? PHE Cxp 90 ? 68.029 47.527 20.408 0.00 0 317 C
ATOM 4827 N N ? MET Cxp 91 ? 65.600 51.395 21.975 0.00 0 318 C
ATOM 4828 C CA ? MET Cxp 91 ? 64.687 51.072 23.087 0.00 0 318 C
ATOM 4829 C C ? MET Cxp 91 ? 64.825 49.585 23.311 0.00 0 318 C
ATOM 4830 O O ? MET Cxp 91 ? 64.488 48.834 22.426 0.00 0 318 C
ATOM 4831 C CB ? MET Cxp 91 ? 63.247 51.450 22.726 0.00 0 318 C
ATOM 4832 C CG ? MET Cxp 91 ? 63.058 52.948 22.613 0.00 0 318 C
ATOM 4837 C C ? THR Cxp 92 ? 64.810 46.729 24.429 0.00 0 319 C
ATOM 4838 O O ? THR Cxp 92 ? 65.169 45.657 23.913 0.00 0 319 C
ATOM 4843 C CA ? TYR Cxp 93 ? 62.583 45.894 24.767 0.00 0 320 C
ATOM 4844 C C ? TYR Cxp 93 ? 61.651 45.780 23.573 0.00 0 320 C
ATOM 4845 O O ? TYR Cxp 93 ? 60.677 45.046 23.639 -4.02 0 320 C
ATOM 4846 C CB ? TYR Cxp 93 ? 61.822 45.842 26.120 0.00 0 320 C
ATOM 4847 C CG ? TYR Cxp 93 ? 62.708 45.399 27.251 0.00 0 320 C
ATOM 4849 C CD2 ? TYR Cxp 93 ? 62.771 44.062 27.626 0.00 0 320 C
ATOM 4851 C CE2 ? TYR Cxp 93 ? 63.623 43.640 28.650 0.00 0 320 C
ATOM 4854 N N ? GLY Cxp 94 ? 61.926 46.515 22.505 -1.09 0 321 C
ATOM 4855 C CA ? GLY Cxp 94 ? 61.148 46.414 21.286 0.00 0 321 C
ATOM 4856 C C ? GLY Cxp 94 ? 59.784 47.035 21.343 0.00 0 321 C
ATOM 4858 N N ? ASN Cxp 95 ? 58.837 46.563 20.532 -2.19 0 322 C
ATOM 4861 O O ? ASN Cxp 95 ? 56.724 45.626 22.065 0.00 0 322 C
ATOM 4863 C CG ? ASN Cxp 95 ? 56.450 45.916 18.682 0.00 0 322 C
ATOM 4864 O OD1 ? ASN Cxp 95 ? 57.197 45.110 18.091 -1.07 0 322 C
ATOM 4883 C CA ? ASP Cxp 98 ? 54.984 42.071 21.363 0.00 0 325 C
ATOM 4884 C C ? ASP Cxp 98 ? 55.443 42.017 22.812 0.00 0 325 C
ATOM 4885 O O ? ASP Cxp 98 ? 55.375 40.977 23.443 0.00 0 325 C
ATOM 4886 C CB ? ASP Cxp 98 ? 56.203 41.956 20.500 0.00 0 325 C
ATOM 4887 C CG ? ASP Cxp 98 ? 55.860 41.893 19.062 0.00 0 325 C
ATOM 4889 O OD2 ? ASP Cxp 98 ? 56.786 42.248 18.314 -0.81 0 325 C
ATOM 4890 N N ? TYR Cxp 99 ? 55.885 43.129 23.365 -2.19 0 326 C
ATOM 4891 C CA ? TYR Cxp 99 ? 56.204 43.137 24.766 0.00 0 326 C
ATOM 4892 C C ? TYR Cxp 99 ? 55.017 42.706 25.685 0.00 0 326 C
ATOM 4893 O O ? TYR Cxp 99 ? 55.173 41.873 26.595 0.00 0 326 C
ATOM 4894 C CB ? TYR Cxp 99 ? 56.726 44.500 25.132 0.00 0 326 C
ATOM 4895 C CG ? TYR Cxp 99 ? 57.096 44.639 26.581 0.00 0 326 C
ATOM 4896 C CD1 ? TYR Cxp 99 ? 58.352 44.217 27.023 0.00 0 326 C
ATOM 4898 C CE1 ? TYR Cxp 99 ? 58.734 44.320 28.340 0.00 0 326 C
ATOM 4900 C CZ ? TYR Cxp 99 ? 57.871 44.894 29.252 0.00 0 326 C
ATOM 4922 C CA ? GLU Cxp 102 ? 55.431 37.971 25.671 0.00 0 329 C
ATOM 4923 C C ? GLU Cxp 102 ? 55.803 38.136 27.151 0.00 0 329 C
ATOM 4924 O O ? GLU Cxp 102 ? 56.618 37.405 27.670 -1.21 0 329 C
ATOM 4925 C CB ? GLU Cxp 102 ? 56.670 38.222 24.775 0.00 0 329 C
ATOM 4927 C CD ? GLU Cxp 102 ? 57.337 38.298 22.330 0.00 0 329 C
ATOM 4928 O OE1 ? GLU Cxp 102 ? 58.396 38.729 22.754 -0.95 0 329 C
ATOM 4929 O OE2 ? GLU Cxp 102 ? 57.083 38.222 21.105 -0.54 0 329 C
ATOM 4930 N N ? CYS Cxp 103 ? 55.219 39.097 27.827 0.00 0 330 C
ATOM 4931 C CA ? CYS Cxp 103 ? 55.713 39.474 29.139 0.00 0 330 C
ATOM 4934 C CB ? CYS Cxp 103 ? 55.275 40.917 29.497 0.00 0 330 C
ATOM 5123 C CG ? LEU Cxp 127 ? 52.817 64.233 19.845 0.00 0 354 C
ATOM 5124 C CD1 ? LEU Cxp 127 ? 52.412 62.880 19.111 0.00 0 354 C
ATOM 5125 C CD2 ? LEU Cxp 127 ? 53.933 64.923 19.034 0.00 0 354 C
ATOM 5162 C CA ? PHE Cxp 132 ? 50.825 67.783 15.847 0.00 0 359 C
ATOM 5165 C CB ? PHE Cxp 132 ? 52.152 67.148 16.265 0.00 0 359 C
ATOM 5166 C CG ? PHE Cxp 132 ? 53.337 68.020 16.020 0.00 0 359 C
ATOM 5167 C CD1 ? PHE Cxp 132 ? 54.011 68.601 17.071 0.00 0 359 C
ATOM 5168 C CD2 ? PHE Cxp 132 ? 53.775 68.288 14.726 0.00 0 359 C
ATOM 5170 C CE2 ? PHE Cxp 132 ? 54.886 69.135 14.503 0.00 0 359 C
ATOM 5172 N N ? ILE Cxp 133 ? 49.469 65.974 14.990 -3.28 0 360 C
ATOM 5174 C C ? ILE Cxp 133 ? 49.338 63.641 14.747 0.00 0 360 C
ATOM 5175 O O ? ILE Cxp 133 ? 50.155 63.679 13.849 -1.07 0 360 C
ATOM 5180 N N ? HIS Cxp 134 ? 49.159 62.560 15.511 0.00 0 361 C
ATOM 5181 C CA ? HIS Cxp 134 ? 49.968 61.358 15.298 0.00 0 361 C
ATOM 5182 C C ? HIS Cxp 134 ? 49.471 60.618 14.035 0.00 0 361 C
ATOM 5183 O O ? HIS Cxp 134 ? 50.262 60.307 13.190 0.00 0 361 C
ATOM 5184 C CB ? HIS Cxp 134 ? 49.966 60.452 16.557 0.00 0 361 C
ATOM 5185 C CG ? HIS Cxp 134 ? 50.894 59.284 16.450 0.00 0 361 C
ATOM 5186 N ND1 ? HIS Cxp 134 ? 50.716 58.287 15.523 0.00 0 361 C
ATOM 5187 C CD2 ? HIS Cxp 134 ? 52.038 58.986 17.107 0.00 0 361 C
ATOM 5188 C CE1 ? HIS Cxp 134 ? 51.679 57.389 15.644 0.00 0 361 C
ATOM 5189 N NE2 ? HIS Cxp 134 ? 52.489 57.786 16.607 0.00 0 361 C
ATOM 5257 C CG ? LEU Cxp 143 ? 59.891 51.727 20.024 0.00 0 370 C
ATOM 5258 C CD1 ? LEU Cxp 143 ? 60.801 52.853 19.522 0.00 0 370 C
ATOM 5259 C CD2 ? LEU Cxp 143 ? 60.391 50.436 19.544 0.00 0 370 C
ATOM 5324 C C ? VAL Cxp 152 ? 56.357 56.927 20.160 0.00 0 379 C
ATOM 5325 O O ? VAL Cxp 152 ? 57.290 57.718 20.233 0.00 0 379 C
ATOM 5327 C CG1 ? VAL Cxp 152 ? 53.471 58.150 20.325 0.00 0 379 C
ATOM 5329 N N ? ALA Cxp 153 ? 56.140 56.186 19.075 0.00 0 380 C
ATOM 5330 C CA ? ALA Cxp 153 ? 56.928 56.348 17.874 0.00 0 380 C
ATOM 5331 C C ? ALA Cxp 153 ? 55.953 56.313 16.712 0.00 0 380 C
ATOM 5332 O O ? ALA Cxp 153 ? 54.761 56.347 16.907 0.00 0 380 C
ATOM 5333 C CB ? ALA Cxp 153 ? 57.973 55.244 17.737 0.00 0 380 C
ATOM 5334 N N ? ASP Cxp 154 ? 56.468 56.249 15.507 0.00 0 381 C
ATOM 5335 C CA ? ASP Cxp 154 ? 55.632 56.206 14.371 0.00 0 381 C
ATOM 5336 C C ? ASP Cxp 154 ? 56.487 55.557 13.330 0.00 0 381 C
ATOM 5337 O O ? ASP Cxp 154 ? 57.341 56.209 12.768 -1.07 0 381 C
ATOM 5338 C CB ? ASP Cxp 154 ? 55.209 57.618 13.892 0.00 0 381 C
ATOM 5339 C CG ? ASP Cxp 154 ? 54.313 57.558 12.649 0.00 0 381 C
ATOM 5340 O OD1 ? ASP Cxp 154 ? 54.160 56.484 12.072 -0.40 0 381 C
ATOM 5341 O OD2 ? ASP Cxp 154 ? 53.714 58.561 12.241 -0.14 0 381 C
ATOM 5342 N N ? PHE Cxp 155 ? 56.245 54.285 13.069 0.00 0 382 C
ATOM 5343 C CA ? PHE Cxp 155 ? 57.162 53.520 12.244 0.00 0 382 C
ATOM 5344 C C ? PHE Cxp 155 ? 56.801 53.559 10.785 0.00 0 382 C
ATOM 5345 O O ? PHE Cxp 155 ? 57.545 52.974 9.992 -1.07 0 382 C
ATOM 5346 C CB ? PHE Cxp 155 ? 57.304 52.068 12.736 0.00 0 382 C
ATOM 5347 C CG ? PHE Cxp 155 ? 57.674 51.960 14.215 0.00 0 382 C
ATOM 5349 C CD2 ? PHE Cxp 155 ? 58.617 52.809 14.766 0.00 0 382 C
ATOM 5350 C CE1 ? PHE Cxp 155 ? 57.402 50.907 16.384 0.00 0 382 C
ATOM 5351 C CE2 ? PHE Cxp 155 ? 58.958 52.743 16.096 0.00 0 382 C
ATOM 5352 C CZ ? PHE Cxp 155 ? 58.346 51.781 16.925 0.00 0 382 C
ATOM 5353 N N ? GLY Cxp 156 ? 55.685 54.235 10.437 0.00 0 383 C
ATOM 5354 C CA ? GLY Cxp 156 ? 55.185 54.289 9.070 0.00 0 383 C
ATOM 5355 C C ? GLY Cxp 156 ? 54.848 52.901 8.598 0.00 0 383 C
ATOM 5356 O O ? GLY Cxp 156 ? 55.311 52.499 7.563 -3.62 0 383 C
ATOM 5376 C CG ? ARG Cxp 159 ? 54.486 53.056 3.655 0.00 0 386 C
ATOM 4309 C CA ? LEU Cxp 21 ? 65.825 45.363 13.662 0.00 0 248 C
ATOM 4310 C C ? LEU Cxp 21 ? 64.536 44.614 13.361 0.00 0 248 C
ATOM 4312 C CB ? LEU Cxp 21 ? 65.502 46.661 14.421 0.00 0 248 C
ATOM 4313 C CG ? LEU Cxp 21 ? 66.698 47.490 14.883 0.00 0 248 C
ATOM 4314 C CD1 ? LEU Cxp 21 ? 66.372 48.924 15.249 0.00 0 248 C
ATOM 4315 C CD2 ? LEU Cxp 21 ? 67.339 46.763 16.058 0.00 0 248 C
ATOM 4316 N N ? GLY Cxp 22 ? 64.012 43.884 14.345 -6.98 0 249 C
ATOM 4317 C CA ? GLY Cxp 22 ? 62.747 43.150 14.231 0.00 0 249 C
ATOM 4334 C CD ? GLN Cxp 25 ? 58.140 44.074 14.570 0.00 0 252 C
ATOM 4335 O OE1 ? GLN Cxp 25 ? 58.998 43.247 14.898 -4.69 0 252 C
ATOM 4336 N NE2 ? GLN Cxp 25 ? 57.317 44.634 15.447 -3.70 0 252 C
ATOM 4338 C CA ? TYR Cxp 26 ? 60.002 48.078 10.730 0.00 0 253 C
ATOM 4340 O O ? TYR Cxp 26 ? 60.592 49.665 9.045 -3.21 0 253 C
ATOM 4341 C CB ? TYR Cxp 26 ? 60.784 48.778 11.861 0.00 0 253 C
ATOM 4342 C CG ? TYR Cxp 26 ? 60.508 48.226 13.248 0.00 0 253 C
ATOM 4343 C CD1 ? TYR Cxp 26 ? 61.357 47.296 13.808 0.00 0 253 C
ATOM 4344 C CD2 ? TYR Cxp 26 ? 59.377 48.648 13.987 0.00 0 253 C
ATOM 4345 C CE1 ? TYR Cxp 26 ? 61.109 46.769 15.049 0.00 0 253 C
ATOM 4346 C CE2 ? TYR Cxp 26 ? 59.090 48.126 15.277 0.00 0 253 C
ATOM 4347 C CZ ? TYR Cxp 26 ? 59.971 47.200 15.806 0.00 0 253 C
ATOM 4348 O OH ? TYR Cxp 26 ? 59.736 46.661 17.066 -2.14 0 253 C
ATOM 4366 C CB ? VAL Cxp 29 ? 64.687 50.461 11.321 0.00 0 256 C
ATOM 4367 C CG1 ? VAL Cxp 29 ? 65.278 51.087 12.687 0.00 0 256 C
ATOM 4368 C CG2 ? VAL Cxp 29 ? 63.667 51.380 10.691 0.00 0 256 C
ATOM 4474 C CA ? ALA Cxp 42 ? 68.331 52.880 15.676 0.00 0 269 C
ATOM 4475 C C ? ALA Cxp 42 ? 68.451 53.776 14.487 0.00 0 269 C
ATOM 4476 O O ? ALA Cxp 42 ? 68.283 54.987 14.590 0.00 0 269 C
ATOM 4477 C CB ? ALA Cxp 42 ? 66.815 52.711 16.102 0.00 0 269 C
ATOM 4478 N N ? VAL Cxp 43 ? 68.686 53.184 13.337 0.00 0 270 C
ATOM 4479 C CA ? VAL Cxp 43 ? 68.854 53.984 12.121 0.00 0 270 C
ATOM 4480 C C ? VAL Cxp 43 ? 67.829 53.673 11.024 0.00 0 270 C
ATOM 4485 N N ? LYS Cxp 44 ? 66.985 54.643 10.662 0.00 0 271 C
ATOM 4486 C CA ? LYS Cxp 44 ? 66.141 54.548 9.456 0.00 0 271 C
ATOM 4489 C CB ? LYS Cxp 44 ? 64.904 55.444 9.602 0.00 0 271 C
ATOM 4490 C CG ? LYS Cxp 44 ? 63.734 55.094 8.667 0.00 0 271 C
ATOM 4491 C CD ? LYS Cxp 44 ? 62.464 55.863 8.961 0.00 0 271 C
ATOM 4492 C CE ? LYS Cxp 44 ? 61.398 55.419 7.935 0.00 0 271 C
ATOM 4493 N NZ ? LYS Cxp 44 ? 59.948 55.800 8.159 0.00 0 271 C
ATOM 4496 C C ? THR Cxp 45 ? 66.704 54.505 4.719 0.00 0 272 C
ATOM 4497 O O ? THR Cxp 45 ? 65.625 53.907 4.664 -2.55 0 272 C
ATOM 4505 C CB ? LEU Cxp 46 ? 65.738 56.785 2.407 0.00 0 273 C
ATOM 4507 C CD1 ? LEU Cxp 46 ? 63.457 56.650 1.429 0.00 0 273 C
ATOM 4530 C CA ? GLU Cxp 52 ? 59.974 58.619 -0.607 0.00 0 279 C
ATOM 4531 C C ? GLU Cxp 52 ? 60.889 59.675 0.070 0.00 0 279 C
ATOM 4532 O O ? GLU Cxp 52 ? 60.629 60.058 1.220 -1.07 0 279 C
ATOM 4533 C CB ? GLU Cxp 52 ? 60.007 57.267 0.138 0.00 0 279 C
ATOM 4551 C CA ? GLU Cxp 55 ? 58.464 62.142 2.868 0.00 0 282 C
ATOM 4552 C C ? GLU Cxp 55 ? 59.443 61.938 4.041 0.00 0 282 C
ATOM 4553 O O ? GLU Cxp 55 ? 59.074 62.152 5.210 -0.40 0 282 C
ATOM 4554 C CB ? GLU Cxp 55 ? 57.705 60.840 2.562 0.00 0 282 C
ATOM 4555 C CG ? GLU Cxp 55 ? 56.341 60.714 3.218 0.00 0 282 C
ATOM 4556 C CD ? GLU Cxp 55 ? 55.575 62.043 3.296 0.00 0 282 C
ATOM 4557 O OE1 ? GLU Cxp 55 ? 54.968 62.335 4.361 0.00 0 282 C
ATOM 4559 N N ? PHE Cxp 56 ? 60.677 61.556 3.690 0.00 0 283 C
ATOM 4560 C CA ? PHE Cxp 56 ? 61.727 61.139 4.612 0.00 0 283 C
ATOM 4563 C CB ? PHE Cxp 56 ? 62.803 60.407 3.827 0.00 0 283 C
ATOM 4564 C CG ? PHE Cxp 56 ? 63.829 59.722 4.676 0.00 0 283 C
ATOM 4565 C CD1 ? PHE Cxp 56 ? 63.711 58.360 4.956 0.00 0 283 C
ATOM 4567 C CE1 ? PHE Cxp 56 ? 64.665 57.708 5.732 0.00 0 283 C
ATOM 4581 O O ? LYS Cxp 58 ? 59.033 65.956 8.597 0.00 0 285 C
ATOM 4583 N N ? GLU Cxp 59 ? 59.754 64.014 7.713 -1.09 0 286 C
ATOM 4584 C CA ? GLU Cxp 59 ? 59.760 63.312 8.983 0.00 0 286 C
ATOM 4585 C C ? GLU Cxp 59 ? 61.012 63.718 9.801 0.00 0 286 C
ATOM 4586 O O ? GLU Cxp 59 ? 60.890 64.044 10.965 0.00 0 286 C
ATOM 4587 C CB ? GLU Cxp 59 ? 59.660 61.810 8.754 0.00 0 286 C
ATOM 4588 C CG ? GLU Cxp 59 ? 59.879 61.018 10.009 0.00 0 286 C
ATOM 4589 C CD ? GLU Cxp 59 ? 60.082 59.588 9.746 0.00 0 286 C
ATOM 4590 O OE1 ? GLU Cxp 59 ? 60.143 59.180 8.562 0.00 0 286 C
ATOM 4591 O OE2 ? GLU Cxp 59 ? 60.141 58.852 10.727 -1.07 0 286 C
ATOM 4604 C C ? VAL Cxp 62 ? 59.706 66.684 13.538 0.00 0 289 C
ATOM 4606 C CB ? VAL Cxp 62 ? 57.804 66.325 11.964 0.00 0 289 C
ATOM 4607 C CG1 ? VAL Cxp 62 ? 56.843 66.361 13.193 0.00 0 289 C
ATOM 4608 C CG2 ? VAL Cxp 62 ? 57.086 66.805 10.673 0.00 0 289 C
ATOM 4609 N N ? MET Cxp 63 ? 60.563 65.681 13.428 0.00 0 290 C
ATOM 4613 C CB ? MET Cxp 63 ? 61.901 63.786 14.236 0.00 0 290 C
ATOM 4614 C CG ? MET Cxp 63 ? 60.952 62.629 14.053 0.00 0 290 C
ATOM 4615 S SD ? MET Cxp 63 ? 61.859 61.128 13.673 0.00 0 290 C
ATOM 4616 C CE ? MET Cxp 63 ? 61.818 61.384 11.995 0.00 0 290 C
ATOM 4639 C CB ? ILE Cxp 66 ? 58.639 66.208 18.869 0.00 0 293 C
ATOM 4640 C CG1 ? ILE Cxp 66 ? 58.912 65.273 17.720 0.00 0 293 C
ATOM 4642 C CD1 ? ILE Cxp 66 ? 57.564 64.926 16.918 0.00 0 293 C
ATOM 4674 C CA ? LEU Cxp 71 ? 58.528 60.228 22.492 0.00 0 298 C
ATOM 4675 C C ? LEU Cxp 71 ? 59.922 59.793 22.078 0.00 0 298 C
ATOM 4677 C CB ? LEU Cxp 71 ? 58.112 61.528 21.791 0.00 0 298 C
ATOM 4678 C CG ? LEU Cxp 71 ? 56.577 61.697 21.797 0.00 0 298 C
ATOM 4680 C CD2 ? LEU Cxp 71 ? 55.947 61.004 20.573 0.00 0 298 C
ATOM 4681 N N ? VAL Cxp 72 ? 60.009 58.893 21.100 0.00 0 299 C
ATOM 4683 C C ? VAL Cxp 72 ? 62.252 59.595 20.196 0.00 0 299 C
ATOM 4684 O O ? VAL Cxp 72 ? 61.863 60.416 19.355 -5.36 0 299 C
ATOM 4685 C CB ? VAL Cxp 72 ? 61.147 57.312 19.529 0.00 0 299 C
ATOM 4686 C CG1 ? VAL Cxp 72 ? 60.468 57.953 18.334 0.00 0 299 C
ATOM 4687 C CG2 ? VAL Cxp 72 ? 62.471 56.742 19.102 0.00 0 299 C
ATOM 4786 C C ? ILE Cxp 86 ? 67.749 58.236 11.640 0.00 0 313 C
ATOM 4787 O O ? ILE Cxp 86 ? 67.579 57.024 11.540 0.00 0 313 C
ATOM 4788 C CB ? ILE Cxp 86 ? 65.914 59.237 10.348 0.00 0 313 C
ATOM 4790 C CG2 ? ILE Cxp 86 ? 65.267 59.719 11.684 0.00 0 313 C
ATOM 4800 N N ? THR Cxp 88 ? 67.723 57.504 15.818 0.00 0 315 C
ATOM 4804 C CB ? THR Cxp 88 ? 65.559 57.569 17.104 0.00 0 315 C
ATOM 4805 O OG1 ? THR Cxp 88 ? 65.292 56.165 17.041 0.00 0 315 C
ATOM 4806 C CG2 ? THR Cxp 88 ? 64.918 58.267 15.934 0.00 0 315 C
ATOM 4809 C C ? GLU Cxp 89 ? 67.131 54.920 20.346 0.00 0 316 C
ATOM 4810 O O ? GLU Cxp 89 ? 66.226 54.641 19.567 0.00 0 316 C
ATOM 4817 C CA ? PHE Cxp 90 ? 67.450 52.586 20.886 0.00 0 317 C
ATOM 4818 C C ? PHE Cxp 90 ? 66.693 52.151 22.165 0.00 0 317 C
ATOM 4820 C CB ? PHE Cxp 90 ? 68.719 51.763 20.661 0.00 0 317 C
ATOM 4821 C CG ? PHE Cxp 90 ? 68.478 50.271 20.568 0.00 0 317 C
ATOM 4822 C CD1 ? PHE Cxp 90 ? 68.357 49.652 19.357 0.00 0 317 C
ATOM 4824 C CE1 ? PHE Cxp 90 ? 68.165 48.287 19.279 0.00 0 317 C
ATOM 4825 C CE2 ? PHE Cxp 90 ? 68.168 48.136 21.643 0.00 0 317 C
ATOM 4826 C CZ ? PHE Cxp 90 ? 68.029 47.527 20.408 0.00 0 317 C
ATOM 4827 N N ? MET Cxp 91 ? 65.600 51.395 21.975 0.00 0 318 C
ATOM 4828 C CA ? MET Cxp 91 ? 64.687 51.072 23.087 0.00 0 318 C
ATOM 4829 C C ? MET Cxp 91 ? 64.825 49.585 23.311 0.00 0 318 C
ATOM 4830 O O ? MET Cxp 91 ? 64.488 48.834 22.426 0.00 0 318 C
ATOM 4831 C CB ? MET Cxp 91 ? 63.247 51.450 22.726 0.00 0 318 C
ATOM 4832 C CG ? MET Cxp 91 ? 63.058 52.948 22.613 0.00 0 318 C
ATOM 4837 C C ? THR Cxp 92 ? 64.810 46.729 24.429 0.00 0 319 C
ATOM 4838 O O ? THR Cxp 92 ? 65.169 45.657 23.913 0.00 0 319 C
ATOM 4843 C CA ? TYR Cxp 93 ? 62.583 45.894 24.767 0.00 0 320 C
ATOM 4844 C C ? TYR Cxp 93 ? 61.651 45.780 23.573 0.00 0 320 C
ATOM 4845 O O ? TYR Cxp 93 ? 60.677 45.046 23.639 -4.02 0 320 C
ATOM 4846 C CB ? TYR Cxp 93 ? 61.822 45.842 26.120 0.00 0 320 C
ATOM 4847 C CG ? TYR Cxp 93 ? 62.708 45.399 27.251 0.00 0 320 C
ATOM 4849 C CD2 ? TYR Cxp 93 ? 62.771 44.062 27.626 0.00 0 320 C
ATOM 4851 C CE2 ? TYR Cxp 93 ? 63.623 43.640 28.650 0.00 0 320 C
ATOM 4854 N N ? GLY Cxp 94 ? 61.926 46.515 22.505 -1.09 0 321 C
ATOM 4855 C CA ? GLY Cxp 94 ? 61.148 46.414 21.286 0.00 0 321 C
ATOM 4856 C C ? GLY Cxp 94 ? 59.784 47.035 21.343 0.00 0 321 C
ATOM 4858 N N ? ASN Cxp 95 ? 58.837 46.563 20.532 -2.19 0 322 C
ATOM 4861 O O ? ASN Cxp 95 ? 56.724 45.626 22.065 0.00 0 322 C
ATOM 4863 C CG ? ASN Cxp 95 ? 56.450 45.916 18.682 0.00 0 322 C
ATOM 4864 O OD1 ? ASN Cxp 95 ? 57.197 45.110 18.091 -1.07 0 322 C
ATOM 4883 C CA ? ASP Cxp 98 ? 54.984 42.071 21.363 0.00 0 325 C
ATOM 4884 C C ? ASP Cxp 98 ? 55.443 42.017 22.812 0.00 0 325 C
ATOM 4885 O O ? ASP Cxp 98 ? 55.375 40.977 23.443 0.00 0 325 C
ATOM 4886 C CB ? ASP Cxp 98 ? 56.203 41.956 20.500 0.00 0 325 C
ATOM 4887 C CG ? ASP Cxp 98 ? 55.860 41.893 19.062 0.00 0 325 C
ATOM 4889 O OD2 ? ASP Cxp 98 ? 56.786 42.248 18.314 -0.81 0 325 C
ATOM 4890 N N ? TYR Cxp 99 ? 55.885 43.129 23.365 -2.19 0 326 C
ATOM 4891 C CA ? TYR Cxp 99 ? 56.204 43.137 24.766 0.00 0 326 C
ATOM 4892 C C ? TYR Cxp 99 ? 55.017 42.706 25.685 0.00 0 326 C
ATOM 4893 O O ? TYR Cxp 99 ? 55.173 41.873 26.595 0.00 0 326 C
ATOM 4894 C CB ? TYR Cxp 99 ? 56.726 44.500 25.132 0.00 0 326 C
ATOM 4895 C CG ? TYR Cxp 99 ? 57.096 44.639 26.581 0.00 0 326 C
ATOM 4896 C CD1 ? TYR Cxp 99 ? 58.352 44.217 27.023 0.00 0 326 C
ATOM 4898 C CE1 ? TYR Cxp 99 ? 58.734 44.320 28.340 0.00 0 326 C
ATOM 4900 C CZ ? TYR Cxp 99 ? 57.871 44.894 29.252 0.00 0 326 C
ATOM 4922 C CA ? GLU Cxp 102 ? 55.431 37.971 25.671 0.00 0 329 C
ATOM 4923 C C ? GLU Cxp 102 ? 55.803 38.136 27.151 0.00 0 329 C
ATOM 4924 O O ? GLU Cxp 102 ? 56.618 37.405 27.670 -1.21 0 329 C
ATOM 4925 C CB ? GLU Cxp 102 ? 56.670 38.222 24.775 0.00 0 329 C
ATOM 4927 C CD ? GLU Cxp 102 ? 57.337 38.298 22.330 0.00 0 329 C
ATOM 4928 O OE1 ? GLU Cxp 102 ? 58.396 38.729 22.754 -0.95 0 329 C
ATOM 4929 O OE2 ? GLU Cxp 102 ? 57.083 38.222 21.105 -0.54 0 329 C
ATOM 4930 N N ? CYS Cxp 103 ? 55.219 39.097 27.827 0.00 0 330 C
ATOM 4931 C CA ? CYS Cxp 103 ? 55.713 39.474 29.139 0.00 0 330 C
ATOM 4934 C CB ? CYS Cxp 103 ? 55.275 40.917 29.497 0.00 0 330 C
ATOM 5123 C CG ? LEU Cxp 127 ? 52.817 64.233 19.845 0.00 0 354 C
ATOM 5124 C CD1 ? LEU Cxp 127 ? 52.412 62.880 19.111 0.00 0 354 C
ATOM 5125 C CD2 ? LEU Cxp 127 ? 53.933 64.923 19.034 0.00 0 354 C
ATOM 5162 C CA ? PHE Cxp 132 ? 50.825 67.783 15.847 0.00 0 359 C
ATOM 5165 C CB ? PHE Cxp 132 ? 52.152 67.148 16.265 0.00 0 359 C
ATOM 5166 C CG ? PHE Cxp 132 ? 53.337 68.020 16.020 0.00 0 359 C
ATOM 5167 C CD1 ? PHE Cxp 132 ? 54.011 68.601 17.071 0.00 0 359 C
ATOM 5168 C CD2 ? PHE Cxp 132 ? 53.775 68.288 14.726 0.00 0 359 C
ATOM 5170 C CE2 ? PHE Cxp 132 ? 54.886 69.135 14.503 0.00 0 359 C
ATOM 5172 N N ? ILE Cxp 133 ? 49.469 65.974 14.990 -3.28 0 360 C
ATOM 5174 C C ? ILE Cxp 133 ? 49.338 63.641 14.747 0.00 0 360 C
ATOM 5175 O O ? ILE Cxp 133 ? 50.155 63.679 13.849 -1.07 0 360 C
ATOM 5180 N N ? HIS Cxp 134 ? 49.159 62.560 15.511 0.00 0 361 C
ATOM 5181 C CA ? HIS Cxp 134 ? 49.968 61.358 15.298 0.00 0 361 C
ATOM 5182 C C ? HIS Cxp 134 ? 49.471 60.618 14.035 0.00 0 361 C
ATOM 5183 O O ? HIS Cxp 134 ? 50.262 60.307 13.190 0.00 0 361 C
ATOM 5184 C CB ? HIS Cxp 134 ? 49.966 60.452 16.557 0.00 0 361 C
ATOM 5185 C CG ? HIS Cxp 134 ? 50.894 59.284 16.450 0.00 0 361 C
ATOM 5186 N ND1 ? HIS Cxp 134 ? 50.716 58.287 15.523 0.00 0 361 C
ATOM 5187 C CD2 ? HIS Cxp 134 ? 52.038 58.986 17.107 0.00 0 361 C
ATOM 5188 C CE1 ? HIS Cxp 134 ? 51.679 57.389 15.644 0.00 0 361 C
ATOM 5189 N NE2 ? HIS Cxp 134 ? 52.489 57.786 16.607 0.00 0 361 C
ATOM 5257 C CG ? LEU Cxp 143 ? 59.891 51.727 20.024 0.00 0 370 C
ATOM 5258 C CD1 ? LEU Cxp 143 ? 60.801 52.853 19.522 0.00 0 370 C
ATOM 5259 C CD2 ? LEU Cxp 143 ? 60.391 50.436 19.544 0.00 0 370 C
ATOM 5324 C C ? VAL Cxp 152 ? 56.357 56.927 20.160 0.00 0 379 C
ATOM 5325 O O ? VAL Cxp 152 ? 57.290 57.718 20.233 0.00 0 379 C
ATOM 5327 C CG1 ? VAL Cxp 152 ? 53.471 58.150 20.325 0.00 0 379 C
ATOM 5329 N N ? ALA Cxp 153 ? 56.140 56.186 19.075 0.00 0 380 C
ATOM 5330 C CA ? ALA Cxp 153 ? 56.928 56.348 17.874 0.00 0 380 C
ATOM 5331 C C ? ALA Cxp 153 ? 55.953 56.313 16.712 0.00 0 380 C
ATOM 5332 O O ? ALA Cxp 153 ? 54.761 56.347 16.907 0.00 0 380 C
ATOM 5333 C CB ? ALA Cxp 153 ? 57.973 55.244 17.737 0.00 0 380 C
ATOM 5334 N N ? ASP Cxp 154 ? 56.468 56.249 15.507 0.00 0 381 C
ATOM 5335 C CA ? ASP Cxp 154 ? 55.632 56.206 14.371 0.00 0 381 C
ATOM 5336 C C ? ASP Cxp 154 ? 56.487 55.557 13.330 0.00 0 381 C
ATOM 5337 O O ? ASP Cxp 154 ? 57.341 56.209 12.768 -1.07 0 381 C
ATOM 5338 C CB ? ASP Cxp 154 ? 55.209 57.618 13.892 0.00 0 381 C
ATOM 5339 C CG ? ASP Cxp 154 ? 54.313 57.558 12.649 0.00 0 381 C
ATOM 5340 O OD1 ? ASP Cxp 154 ? 54.160 56.484 12.072 -0.40 0 381 C
ATOM 5341 O OD2 ? ASP Cxp 154 ? 53.714 58.561 12.241 -0.14 0 381 C
ATOM 5342 N N ? PHE Cxp 155 ? 56.245 54.285 13.069 0.00 0 382 C
ATOM 5343 C CA ? PHE Cxp 155 ? 57.162 53.520 12.244 0.00 0 382 C
ATOM 5344 C C ? PHE Cxp 155 ? 56.801 53.559 10.785 0.00 0 382 C
ATOM 5345 O O ? PHE Cxp 155 ? 57.545 52.974 9.992 -1.07 0 382 C
ATOM 5346 C CB ? PHE Cxp 155 ? 57.304 52.068 12.736 0.00 0 382 C
ATOM 5347 C CG ? PHE Cxp 155 ? 57.674 51.960 14.215 0.00 0 382 C
ATOM 5349 C CD2 ? PHE Cxp 155 ? 58.617 52.809 14.766 0.00 0 382 C
ATOM 5350 C CE1 ? PHE Cxp 155 ? 57.402 50.907 16.384 0.00 0 382 C
ATOM 5351 C CE2 ? PHE Cxp 155 ? 58.958 52.743 16.096 0.00 0 382 C
ATOM 5352 C CZ ? PHE Cxp 155 ? 58.346 51.781 16.925 0.00 0 382 C
ATOM 5353 N N ? GLY Cxp 156 ? 55.685 54.235 10.437 0.00 0 383 C
ATOM 5354 C CA ? GLY Cxp 156 ? 55.185 54.289 9.070 0.00 0 383 C
ATOM 5355 C C ? GLY Cxp 156 ? 54.848 52.901 8.598 0.00 0 383 C
ATOM 5356 O O ? GLY Cxp 156 ? 55.311 52.499 7.563 -3.62 0 383 C
ATOM 5376 C CG ? ARG Cxp 159 ? 54.486 53.056 3.655 0.00 0 386 C
#

50
tests/reference_output/123abc_out/pocket20_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 20:
6 - Hydrophobicity Score : 11.7857
7 - Polarity Score : 10
8 - Amino Acid based volume Score : 4.4286
9 - Pocket volume (Monte Carlo) : 430.1156
9 - Pocket volume (Monte Carlo) : 419.1526
10 -Pocket volume (convex hull) : 54.0760
11 - Charge Score : 0
12 - Local hydrophobic density Score : 7.4000
@@ -39,28 +39,28 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 1578 C CA ? SER Axp 211 ? 28.519 31.580 13.536 0.00 0 438 A
ATOM 729 N NH2 ? ARG Axp 101 ? 29.744 27.079 13.417 -2.19 0 328 A
ATOM 1582 O OG ? SER Axp 211 ? 29.670 30.318 15.225 0.00 0 438 A
ATOM 1531 O OE1 ? GLU Axp 204 ? 23.660 27.646 12.432 -1.07 0 431 A
ATOM 1572 O O ? MET Axp 210 ? 27.392 30.484 11.286 -2.14 0 437 A
ATOM 1589 C CD ? PRO Axp 212 ? 25.953 32.242 14.398 0.00 0 439 A
ATOM 1321 C CH2 ? TRP Axp 178 ? 24.064 30.155 16.482 0.00 0 405 A
ATOM 1192 C CE ? MET Axp 161 ? 25.473 22.258 20.061 0.00 0 388 A
ATOM 1193 N N ? THR Axp 162 ? 27.717 23.001 24.543 -3.28 0 389 A
ATOM 1196 O O ? THR Axp 162 ? 30.318 24.681 23.653 -0.54 0 389 A
ATOM 1190 C CG ? MET Axp 161 ? 25.693 23.794 22.437 0.00 0 388 A
ATOM 1191 S SD ? MET Axp 161 ? 25.108 23.914 20.726 0.00 0 388 A
ATOM 1214 O OG1 ? THR Axp 165 ? 26.599 27.686 20.315 0.00 0 392 A
ATOM 1197 C CB ? THR Axp 162 ? 30.043 22.165 24.907 0.00 0 389 A
ATOM 728 N NH1 ? ARG Axp 101 ? 30.641 25.059 14.054 0.00 0 328 A
ATOM 1319 C CZ2 ? TRP Axp 178 ? 23.312 29.778 15.389 0.00 0 405 A
ATOM 690 C CD2 ? LEU Axp 97 ? 26.615 24.712 14.130 0.00 0 324 A
ATOM 1039 N NH1 ? ARG Axp 140 ? 22.161 27.219 17.402 -2.19 0 367 A
ATOM 1036 C CD ? ARG Axp 140 ? 22.384 24.464 18.025 0.00 0 367 A
ATOM 697 O OD1 ? ASP Axp 98 ? 29.383 20.437 13.443 0.00 0 325 A
ATOM 136 N NE2 ? GLN Axp 25 ? 26.655 17.754 17.106 -1.51 0 252 A
ATOM 1034 C CB ? ARG Axp 140 ? 22.854 23.046 15.953 0.00 0 367 A
ATOM 674 N ND2 ? ASN Axp 95 ? 25.138 19.957 12.965 -2.19 0 322 A
ATOM 1198 O OG1 ? THR Axp 162 ? 29.373 20.894 24.874 -2.55 0 389 A
ATOM 1578 C CA ? SER Axp 211 ? 28.519 31.580 13.536 0.00 0 438 A
ATOM 729 N NH2 ? ARG Axp 101 ? 29.744 27.079 13.417 -2.19 0 328 A
ATOM 1582 O OG ? SER Axp 211 ? 29.670 30.318 15.225 0.00 0 438 A
ATOM 1531 O OE1 ? GLU Axp 204 ? 23.660 27.646 12.432 -1.07 0 431 A
ATOM 1572 O O ? MET Axp 210 ? 27.392 30.484 11.286 -2.14 0 437 A
ATOM 1589 C CD ? PRO Axp 212 ? 25.953 32.242 14.398 0.00 0 439 A
ATOM 1321 C CH2 ? TRP Axp 178 ? 24.064 30.155 16.482 0.00 0 405 A
ATOM 1192 C CE ? MET Axp 161 ? 25.473 22.258 20.061 0.00 0 388 A
ATOM 1193 N N ? THR Axp 162 ? 27.717 23.001 24.543 -3.28 0 389 A
ATOM 1196 O O ? THR Axp 162 ? 30.318 24.681 23.653 -0.54 0 389 A
ATOM 1190 C CG ? MET Axp 161 ? 25.693 23.794 22.437 0.00 0 388 A
ATOM 1191 S SD ? MET Axp 161 ? 25.108 23.914 20.726 0.00 0 388 A
ATOM 1214 O OG1 ? THR Axp 165 ? 26.599 27.686 20.315 0.00 0 392 A
ATOM 1197 C CB ? THR Axp 162 ? 30.043 22.165 24.907 0.00 0 389 A
ATOM 728 N NH1 ? ARG Axp 101 ? 30.641 25.059 14.054 0.00 0 328 A
ATOM 1319 C CZ2 ? TRP Axp 178 ? 23.312 29.778 15.389 0.00 0 405 A
ATOM 690 C CD2 ? LEU Axp 97 ? 26.615 24.712 14.130 0.00 0 324 A
ATOM 1039 N NH1 ? ARG Axp 140 ? 22.161 27.219 17.402 -2.19 0 367 A
ATOM 1036 C CD ? ARG Axp 140 ? 22.384 24.464 18.025 0.00 0 367 A
ATOM 697 O OD1 ? ASP Axp 98 ? 29.383 20.437 13.443 0.00 0 325 A
ATOM 136 N NE2 ? GLN Axp 25 ? 26.655 17.754 17.106 -1.51 0 252 A
ATOM 1034 C CB ? ARG Axp 140 ? 22.854 23.046 15.953 0.00 0 367 A
ATOM 674 N ND2 ? ASN Axp 95 ? 25.138 19.957 12.965 -2.19 0 322 A
ATOM 1198 O OG1 ? THR Axp 162 ? 29.373 20.894 24.874 -2.55 0 389 A
#

96
tests/reference_output/123abc_out/pocket20_env_atm.cif
View File

@@ -17,52 +17,52 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 136 N NE2 ? GLN Axp 25 ? 26.655 17.754 17.106 -1.51 0 252 A
ATOM 672 C CG ? ASN Axp 95 ? 24.977 18.738 13.399 0.00 0 322 A
ATOM 673 O OD1 ? ASN Axp 95 ? 25.880 18.114 13.960 -2.14 0 322 A
ATOM 674 N ND2 ? ASN Axp 95 ? 25.138 19.957 12.965 -2.19 0 322 A
ATOM 687 C CB ? LEU Axp 97 ? 25.726 23.134 12.371 0.00 0 324 A
ATOM 688 C CG ? LEU Axp 97 ? 26.663 24.325 12.667 0.00 0 324 A
ATOM 689 C CD1 ? LEU Axp 97 ? 26.439 25.580 11.708 0.00 0 324 A
ATOM 690 C CD2 ? LEU Axp 97 ? 26.615 24.712 14.130 0.00 0 324 A
ATOM 696 C CG ? ASP Axp 98 ? 28.941 19.302 13.063 0.00 0 325 A
ATOM 697 O OD1 ? ASP Axp 98 ? 29.383 20.437 13.443 0.00 0 325 A
ATOM 698 O OD2 ? ASP Axp 98 ? 28.581 18.421 13.874 0.00 0 325 A
ATOM 727 C CZ ? ARG Axp 101 ? 30.221 25.880 13.100 0.00 0 328 A
ATOM 728 N NH1 ? ARG Axp 101 ? 30.641 25.059 14.054 0.00 0 328 A
ATOM 729 N NH2 ? ARG Axp 101 ? 29.744 27.079 13.417 -2.19 0 328 A
ATOM 1031 C CA ? ARG Axp 140 ? 22.308 22.460 14.667 0.00 0 367 A
ATOM 1034 C CB ? ARG Axp 140 ? 22.854 23.046 15.953 0.00 0 367 A
ATOM 1035 C CG ? ARG Axp 140 ? 21.827 23.818 16.751 0.00 0 367 A
ATOM 1036 C CD ? ARG Axp 140 ? 22.384 24.464 18.025 0.00 0 367 A
ATOM 1037 N NE ? ARG Axp 140 ? 21.358 25.394 18.567 0.00 0 367 A
ATOM 1038 C CZ ? ARG Axp 140 ? 21.285 26.690 18.242 0.00 0 367 A
ATOM 1039 N NH1 ? ARG Axp 140 ? 22.161 27.219 17.402 -2.19 0 367 A
ATOM 1190 C CG ? MET Axp 161 ? 25.693 23.794 22.437 0.00 0 388 A
ATOM 1191 S SD ? MET Axp 161 ? 25.108 23.914 20.726 0.00 0 388 A
ATOM 1192 C CE ? MET Axp 161 ? 25.473 22.258 20.061 0.00 0 388 A
ATOM 1193 N N ? THR Axp 162 ? 27.717 23.001 24.543 -3.28 0 389 A
ATOM 1194 C CA ? THR Axp 162 ? 28.998 23.321 25.160 0.00 0 389 A
ATOM 1195 C C ? THR Axp 162 ? 29.554 24.650 24.630 0.00 0 389 A
ATOM 1196 O O ? THR Axp 162 ? 30.318 24.681 23.653 -0.54 0 389 A
ATOM 1197 C CB ? THR Axp 162 ? 30.043 22.165 24.907 0.00 0 389 A
ATOM 1198 O OG1 ? THR Axp 162 ? 29.373 20.894 24.874 -2.55 0 389 A
ATOM 1213 C CB ? THR Axp 165 ? 25.536 27.768 21.247 0.00 0 392 A
ATOM 1214 O OG1 ? THR Axp 165 ? 26.599 27.686 20.315 0.00 0 392 A
ATOM 1215 C CG2 ? THR Axp 165 ? 24.206 27.716 20.463 0.00 0 392 A
ATOM 1319 C CZ2 ? TRP Axp 178 ? 23.312 29.778 15.389 0.00 0 405 A
ATOM 1320 C CZ3 ? TRP Axp 178 ? 23.462 30.785 17.625 0.00 0 405 A
ATOM 1321 C CH2 ? TRP Axp 178 ? 24.064 30.155 16.482 0.00 0 405 A
ATOM 1530 C CD ? GLU Axp 204 ? 22.806 28.372 11.796 0.00 0 431 A
ATOM 1531 O OE1 ? GLU Axp 204 ? 23.660 27.646 12.432 -1.07 0 431 A
ATOM 1571 C C ? MET Axp 210 ? 28.632 30.657 11.307 0.00 0 437 A
ATOM 1572 O O ? MET Axp 210 ? 27.392 30.484 11.286 -2.14 0 437 A
ATOM 1577 N N ? SER Axp 211 ? 29.277 31.096 12.377 -1.51 0 438 A
ATOM 1578 C CA ? SER Axp 211 ? 28.519 31.580 13.536 0.00 0 438 A
ATOM 1581 C CB ? SER Axp 211 ? 29.357 31.629 14.802 0.00 0 438 A
ATOM 1582 O OG ? SER Axp 211 ? 29.670 30.318 15.225 0.00 0 438 A
ATOM 1588 C CG ? PRO Axp 212 ? 24.603 32.718 14.282 0.00 0 439 A
ATOM 1589 C CD ? PRO Axp 212 ? 25.953 32.242 14.398 0.00 0 439 A
ATOM 8085 C CB ? GLU Dxp 239 ? 33.579 23.349 24.058 0.00 0 466 D
ATOM 8118 O OE2 ? GLU Dxp 243 ? 31.919 19.332 25.048 0.00 0 470 D
ATOM 136 N NE2 ? GLN Axp 25 ? 26.655 17.754 17.106 -1.51 0 252 A
ATOM 672 C CG ? ASN Axp 95 ? 24.977 18.738 13.399 0.00 0 322 A
ATOM 673 O OD1 ? ASN Axp 95 ? 25.880 18.114 13.960 -2.14 0 322 A
ATOM 674 N ND2 ? ASN Axp 95 ? 25.138 19.957 12.965 -2.19 0 322 A
ATOM 687 C CB ? LEU Axp 97 ? 25.726 23.134 12.371 0.00 0 324 A
ATOM 688 C CG ? LEU Axp 97 ? 26.663 24.325 12.667 0.00 0 324 A
ATOM 689 C CD1 ? LEU Axp 97 ? 26.439 25.580 11.708 0.00 0 324 A
ATOM 690 C CD2 ? LEU Axp 97 ? 26.615 24.712 14.130 0.00 0 324 A
ATOM 696 C CG ? ASP Axp 98 ? 28.941 19.302 13.063 0.00 0 325 A
ATOM 697 O OD1 ? ASP Axp 98 ? 29.383 20.437 13.443 0.00 0 325 A
ATOM 698 O OD2 ? ASP Axp 98 ? 28.581 18.421 13.874 0.00 0 325 A
ATOM 727 C CZ ? ARG Axp 101 ? 30.221 25.880 13.100 0.00 0 328 A
ATOM 728 N NH1 ? ARG Axp 101 ? 30.641 25.059 14.054 0.00 0 328 A
ATOM 729 N NH2 ? ARG Axp 101 ? 29.744 27.079 13.417 -2.19 0 328 A
ATOM 1031 C CA ? ARG Axp 140 ? 22.308 22.460 14.667 0.00 0 367 A
ATOM 1034 C CB ? ARG Axp 140 ? 22.854 23.046 15.953 0.00 0 367 A
ATOM 1035 C CG ? ARG Axp 140 ? 21.827 23.818 16.751 0.00 0 367 A
ATOM 1036 C CD ? ARG Axp 140 ? 22.384 24.464 18.025 0.00 0 367 A
ATOM 1037 N NE ? ARG Axp 140 ? 21.358 25.394 18.567 0.00 0 367 A
ATOM 1038 C CZ ? ARG Axp 140 ? 21.285 26.690 18.242 0.00 0 367 A
ATOM 1039 N NH1 ? ARG Axp 140 ? 22.161 27.219 17.402 -2.19 0 367 A
ATOM 1190 C CG ? MET Axp 161 ? 25.693 23.794 22.437 0.00 0 388 A
ATOM 1191 S SD ? MET Axp 161 ? 25.108 23.914 20.726 0.00 0 388 A
ATOM 1192 C CE ? MET Axp 161 ? 25.473 22.258 20.061 0.00 0 388 A
ATOM 1193 N N ? THR Axp 162 ? 27.717 23.001 24.543 -3.28 0 389 A
ATOM 1194 C CA ? THR Axp 162 ? 28.998 23.321 25.160 0.00 0 389 A
ATOM 1195 C C ? THR Axp 162 ? 29.554 24.650 24.630 0.00 0 389 A
ATOM 1196 O O ? THR Axp 162 ? 30.318 24.681 23.653 -0.54 0 389 A
ATOM 1197 C CB ? THR Axp 162 ? 30.043 22.165 24.907 0.00 0 389 A
ATOM 1198 O OG1 ? THR Axp 162 ? 29.373 20.894 24.874 -2.55 0 389 A
ATOM 1213 C CB ? THR Axp 165 ? 25.536 27.768 21.247 0.00 0 392 A
ATOM 1214 O OG1 ? THR Axp 165 ? 26.599 27.686 20.315 0.00 0 392 A
ATOM 1215 C CG2 ? THR Axp 165 ? 24.206 27.716 20.463 0.00 0 392 A
ATOM 1319 C CZ2 ? TRP Axp 178 ? 23.312 29.778 15.389 0.00 0 405 A
ATOM 1320 C CZ3 ? TRP Axp 178 ? 23.462 30.785 17.625 0.00 0 405 A
ATOM 1321 C CH2 ? TRP Axp 178 ? 24.064 30.155 16.482 0.00 0 405 A
ATOM 1530 C CD ? GLU Axp 204 ? 22.806 28.372 11.796 0.00 0 431 A
ATOM 1531 O OE1 ? GLU Axp 204 ? 23.660 27.646 12.432 -1.07 0 431 A
ATOM 1571 C C ? MET Axp 210 ? 28.632 30.657 11.307 0.00 0 437 A
ATOM 1572 O O ? MET Axp 210 ? 27.392 30.484 11.286 -2.14 0 437 A
ATOM 1577 N N ? SER Axp 211 ? 29.277 31.096 12.377 -1.51 0 438 A
ATOM 1578 C CA ? SER Axp 211 ? 28.519 31.580 13.536 0.00 0 438 A
ATOM 1581 C CB ? SER Axp 211 ? 29.357 31.629 14.802 0.00 0 438 A
ATOM 1582 O OG ? SER Axp 211 ? 29.670 30.318 15.225 0.00 0 438 A
ATOM 1588 C CG ? PRO Axp 212 ? 24.603 32.718 14.282 0.00 0 439 A
ATOM 1589 C CD ? PRO Axp 212 ? 25.953 32.242 14.398 0.00 0 439 A
ATOM 8085 C CB ? GLU Dxp 239 ? 33.579 23.349 24.058 0.00 0 466 D
ATOM 8118 O OE2 ? GLU Dxp 243 ? 31.919 19.332 25.048 0.00 0 470 D
#

66
tests/reference_output/123abc_out/pocket21_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 21:
6 - Hydrophobicity Score : 51.7143
7 - Polarity Score : 2
8 - Amino Acid based volume Score : 3.8571
9 - Pocket volume (Monte Carlo) : 334.5957
9 - Pocket volume (Monte Carlo) : 337.7557
10 -Pocket volume (convex hull) : 33.9441
11 - Charge Score : -1
12 - Local hydrophobic density Score : 32.5294
@@ -39,36 +39,36 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 5013 C CD1 ? LEU Cxp 113 ? 47.637 45.537 32.420 0.00 0 340 C
ATOM 5969 O O ? GLY Cxp 236 ? 41.436 44.926 35.683 -1.88 0 463 C
ATOM 5742 C CE2 ? TYR Cxp 208 ? 47.578 41.887 31.506 0.00 0 435 C
ATOM 5744 O OH ? TYR Cxp 208 ? 49.149 42.483 33.247 0.00 0 435 C
ATOM 5967 C CA ? GLY Cxp 236 ? 40.408 42.885 35.092 0.00 0 463 C
ATOM 5960 O O ? GLU Cxp 235 ? 40.959 41.746 32.508 -6.17 0 462 C
ATOM 5724 O O ? ALA Cxp 206 ? 44.035 43.617 29.804 -4.29 0 433 C
ATOM 4992 C CB ? ALA Cxp 110 ? 46.896 45.998 37.907 0.00 0 337 C
ATOM 4989 C CA ? ALA Cxp 110 ? 48.023 46.286 36.893 0.00 0 337 C
ATOM 4988 N N ? ALA Cxp 110 ? 49.019 45.250 37.006 -1.09 0 337 C
ATOM 5722 C CA ? ALA Cxp 206 ? 44.400 45.936 29.263 0.00 0 433 C
ATOM 5011 C CB ? LEU Cxp 113 ? 48.507 47.814 32.706 0.00 0 340 C
ATOM 5725 C CB ? ALA Cxp 206 ? 43.007 46.611 29.412 0.00 0 433 C
ATOM 5971 C CA ? CYS Cxp 237 ? 40.269 46.381 33.554 0.00 0 464 C
ATOM 5968 C C ? GLY Cxp 236 ? 40.655 44.362 34.916 0.00 0 463 C
ATOM 5009 C C ? LEU Cxp 113 ? 49.262 50.208 32.866 0.00 0 340 C
ATOM 6002 C CG1 ? VAL Cxp 241 ? 41.927 51.680 31.567 0.00 0 468 C
ATOM 5010 O O ? LEU Cxp 113 ? 49.304 50.941 31.905 0.00 0 340 C
ATOM 5982 C CD ? PRO Cxp 238 ? 41.741 48.427 35.286 0.00 0 465 C
ATOM 5975 S SG ? CYS Cxp 237 ? 39.866 48.440 31.675 0.00 0 464 C
ATOM 4991 O O ? ALA Cxp 110 ? 48.119 48.581 36.365 -4.29 0 337 C
ATOM 5021 C CD1 ? LEU Cxp 114 ? 45.548 52.723 35.306 0.00 0 341 C
ATOM 6003 C CG2 ? VAL Cxp 241 ? 42.161 52.318 34.092 0.00 0 468 C
ATOM 5981 C CG ? PRO Cxp 238 ? 41.902 49.346 36.487 0.00 0 465 C
ATOM 5015 N N ? LEU Cxp 114 ? 48.853 50.629 34.038 -1.09 0 341 C
ATOM 5016 C CA ? LEU Cxp 114 ? 48.437 52.025 34.290 0.00 0 341 C
ATOM 5047 C CB ? ALA Cxp 117 ? 47.619 53.976 30.267 0.00 0 344 C
ATOM 5689 C CD2 ? LEU Cxp 202 ? 44.675 53.384 28.357 0.00 0 429 C
ATOM 6210 C CE1 ? PHE Cxp 266 ? 44.724 55.322 32.190 0.00 0 493 C
ATOM 5719 C CG2 ? ILE Cxp 205 ? 48.010 48.643 29.034 0.00 0 432 C
ATOM 5685 O O ? LEU Cxp 202 ? 43.911 49.067 27.179 -2.14 0 429 C
ATOM 5721 N N ? ALA Cxp 206 ? 45.181 46.650 28.250 0.00 0 433 C
ATOM 5013 C CD1 ? LEU Cxp 113 ? 47.637 45.537 32.420 0.00 0 340 C
ATOM 5969 O O ? GLY Cxp 236 ? 41.436 44.926 35.683 -1.88 0 463 C
ATOM 5742 C CE2 ? TYR Cxp 208 ? 47.578 41.887 31.506 0.00 0 435 C
ATOM 5744 O OH ? TYR Cxp 208 ? 49.149 42.483 33.247 0.00 0 435 C
ATOM 5967 C CA ? GLY Cxp 236 ? 40.408 42.885 35.092 0.00 0 463 C
ATOM 5960 O O ? GLU Cxp 235 ? 40.959 41.746 32.508 -6.17 0 462 C
ATOM 5724 O O ? ALA Cxp 206 ? 44.035 43.617 29.804 -4.29 0 433 C
ATOM 4992 C CB ? ALA Cxp 110 ? 46.896 45.998 37.907 0.00 0 337 C
ATOM 4989 C CA ? ALA Cxp 110 ? 48.023 46.286 36.893 0.00 0 337 C
ATOM 4988 N N ? ALA Cxp 110 ? 49.019 45.250 37.006 -1.09 0 337 C
ATOM 5722 C CA ? ALA Cxp 206 ? 44.400 45.936 29.263 0.00 0 433 C
ATOM 5011 C CB ? LEU Cxp 113 ? 48.507 47.814 32.706 0.00 0 340 C
ATOM 5725 C CB ? ALA Cxp 206 ? 43.007 46.611 29.412 0.00 0 433 C
ATOM 5971 C CA ? CYS Cxp 237 ? 40.269 46.381 33.554 0.00 0 464 C
ATOM 5968 C C ? GLY Cxp 236 ? 40.655 44.362 34.916 0.00 0 463 C
ATOM 5009 C C ? LEU Cxp 113 ? 49.262 50.208 32.866 0.00 0 340 C
ATOM 6002 C CG1 ? VAL Cxp 241 ? 41.927 51.680 31.567 0.00 0 468 C
ATOM 5010 O O ? LEU Cxp 113 ? 49.304 50.941 31.905 0.00 0 340 C
ATOM 5982 C CD ? PRO Cxp 238 ? 41.741 48.427 35.286 0.00 0 465 C
ATOM 5975 S SG ? CYS Cxp 237 ? 39.866 48.440 31.675 0.00 0 464 C
ATOM 4991 O O ? ALA Cxp 110 ? 48.119 48.581 36.365 -4.29 0 337 C
ATOM 5021 C CD1 ? LEU Cxp 114 ? 45.548 52.723 35.306 0.00 0 341 C
ATOM 6003 C CG2 ? VAL Cxp 241 ? 42.161 52.318 34.092 0.00 0 468 C
ATOM 5981 C CG ? PRO Cxp 238 ? 41.902 49.346 36.487 0.00 0 465 C
ATOM 5015 N N ? LEU Cxp 114 ? 48.853 50.629 34.038 -1.09 0 341 C
ATOM 5016 C CA ? LEU Cxp 114 ? 48.437 52.025 34.290 0.00 0 341 C
ATOM 5047 C CB ? ALA Cxp 117 ? 47.619 53.976 30.267 0.00 0 344 C
ATOM 5689 C CD2 ? LEU Cxp 202 ? 44.675 53.384 28.357 0.00 0 429 C
ATOM 6210 C CE1 ? PHE Cxp 266 ? 44.724 55.322 32.190 0.00 0 493 C
ATOM 5719 C CG2 ? ILE Cxp 205 ? 48.010 48.643 29.034 0.00 0 432 C
ATOM 5685 O O ? LEU Cxp 202 ? 43.911 49.067 27.179 -2.14 0 429 C
ATOM 5721 N N ? ALA Cxp 206 ? 45.181 46.650 28.250 0.00 0 433 C
#

112
tests/reference_output/123abc_out/pocket21_env_atm.cif
View File

@@ -17,60 +17,60 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 4981 C CA ? ASN Cxp 109 ? 50.825 43.818 36.384 0.00 0 336 C
ATOM 4982 C C ? ASN Cxp 109 ? 50.104 45.124 36.248 0.00 0 336 C
ATOM 4988 N N ? ALA Cxp 110 ? 49.019 45.250 37.006 -1.09 0 337 C
ATOM 4989 C CA ? ALA Cxp 110 ? 48.023 46.286 36.893 0.00 0 337 C
ATOM 4990 C C ? ALA Cxp 110 ? 48.553 47.694 37.074 0.00 0 337 C
ATOM 4991 O O ? ALA Cxp 110 ? 48.119 48.581 36.365 -4.29 0 337 C
ATOM 4992 C CB ? ALA Cxp 110 ? 46.896 45.998 37.907 0.00 0 337 C
ATOM 5008 C CA ? LEU Cxp 113 ? 49.712 48.768 32.777 0.00 0 340 C
ATOM 5009 C C ? LEU Cxp 113 ? 49.262 50.208 32.866 0.00 0 340 C
ATOM 5010 O O ? LEU Cxp 113 ? 49.304 50.941 31.905 0.00 0 340 C
ATOM 5011 C CB ? LEU Cxp 113 ? 48.507 47.814 32.706 0.00 0 340 C
ATOM 5012 C CG ? LEU Cxp 113 ? 48.922 46.332 32.524 0.00 0 340 C
ATOM 5013 C CD1 ? LEU Cxp 113 ? 47.637 45.537 32.420 0.00 0 340 C
ATOM 5015 N N ? LEU Cxp 114 ? 48.853 50.629 34.038 -1.09 0 341 C
ATOM 5016 C CA ? LEU Cxp 114 ? 48.437 52.025 34.290 0.00 0 341 C
ATOM 5019 C CB ? LEU Cxp 114 ? 47.935 52.152 35.736 0.00 0 341 C
ATOM 5020 C CG ? LEU Cxp 114 ? 46.796 53.097 36.098 0.00 0 341 C
ATOM 5021 C CD1 ? LEU Cxp 114 ? 45.548 52.723 35.306 0.00 0 341 C
ATOM 5047 C CB ? ALA Cxp 117 ? 47.619 53.976 30.267 0.00 0 344 C
ATOM 5683 C CA ? LEU Cxp 202 ? 44.169 51.283 26.225 0.00 0 429 C
ATOM 5684 C C ? LEU Cxp 202 ? 43.587 49.854 26.305 0.00 0 429 C
ATOM 5685 O O ? LEU Cxp 202 ? 43.911 49.067 27.179 -2.14 0 429 C
ATOM 5686 C CB ? LEU Cxp 202 ? 43.118 52.210 26.812 0.00 0 429 C
ATOM 5689 C CD2 ? LEU Cxp 202 ? 44.675 53.384 28.357 0.00 0 429 C
ATOM 5715 C C ? ILE Cxp 205 ? 46.474 46.377 28.013 0.00 0 432 C
ATOM 5717 C CB ? ILE Cxp 205 ? 47.488 48.723 27.607 0.00 0 432 C
ATOM 5719 C CG2 ? ILE Cxp 205 ? 48.010 48.643 29.034 0.00 0 432 C
ATOM 5721 N N ? ALA Cxp 206 ? 45.181 46.650 28.250 0.00 0 433 C
ATOM 5722 C CA ? ALA Cxp 206 ? 44.400 45.936 29.263 0.00 0 433 C
ATOM 5723 C C ? ALA Cxp 206 ? 44.262 44.467 28.933 0.00 0 433 C
ATOM 5724 O O ? ALA Cxp 206 ? 44.035 43.617 29.804 -4.29 0 433 C
ATOM 5725 C CB ? ALA Cxp 206 ? 43.007 46.611 29.412 0.00 0 433 C
ATOM 5740 C CD2 ? TYR Cxp 208 ? 47.363 41.572 30.167 0.00 0 435 C
ATOM 5742 C CE2 ? TYR Cxp 208 ? 47.578 41.887 31.506 0.00 0 435 C
ATOM 5743 C CZ ? TYR Cxp 208 ? 48.869 42.193 31.926 0.00 0 435 C
ATOM 5744 O OH ? TYR Cxp 208 ? 49.149 42.483 33.247 0.00 0 435 C
ATOM 5959 C C ? GLU Cxp 235 ? 39.827 41.766 32.965 0.00 0 462 C
ATOM 5960 O O ? GLU Cxp 235 ? 40.959 41.746 32.508 -6.17 0 462 C
ATOM 5966 N N ? GLY Cxp 236 ? 39.492 42.242 34.155 -2.61 0 463 C
ATOM 5967 C CA ? GLY Cxp 236 ? 40.408 42.885 35.092 0.00 0 463 C
ATOM 5968 C C ? GLY Cxp 236 ? 40.655 44.362 34.916 0.00 0 463 C
ATOM 5969 O O ? GLY Cxp 236 ? 41.436 44.926 35.683 -1.88 0 463 C
ATOM 5970 N N ? CYS Cxp 237 ? 39.998 45.000 33.919 0.00 0 464 C
ATOM 5971 C CA ? CYS Cxp 237 ? 40.269 46.381 33.554 0.00 0 464 C
ATOM 5972 C C ? CYS Cxp 237 ? 39.560 47.241 34.572 0.00 0 464 C
ATOM 5974 C CB ? CYS Cxp 237 ? 39.767 46.673 32.160 0.00 0 464 C
ATOM 5975 S SG ? CYS Cxp 237 ? 39.866 48.440 31.675 0.00 0 464 C
ATOM 5976 N N ? PRO Cxp 238 ? 40.288 48.167 35.270 0.00 0 465 C
ATOM 5981 C CG ? PRO Cxp 238 ? 41.902 49.346 36.487 0.00 0 465 C
ATOM 5982 C CD ? PRO Cxp 238 ? 41.741 48.427 35.286 0.00 0 465 C
ATOM 6001 C CB ? VAL Cxp 241 ? 41.221 51.947 32.945 0.00 0 468 C
ATOM 6002 C CG1 ? VAL Cxp 241 ? 41.927 51.680 31.567 0.00 0 468 C
ATOM 6003 C CG2 ? VAL Cxp 241 ? 42.161 52.318 34.092 0.00 0 468 C
ATOM 6208 C CD1 ? PHE Cxp 266 ? 45.432 56.220 32.964 0.00 0 493 C
ATOM 6210 C CE1 ? PHE Cxp 266 ? 44.724 55.322 32.190 0.00 0 493 C
ATOM 6212 C CZ ? PHE Cxp 266 ? 44.262 55.693 30.950 0.00 0 493 C
ATOM 4981 C CA ? ASN Cxp 109 ? 50.825 43.818 36.384 0.00 0 336 C
ATOM 4982 C C ? ASN Cxp 109 ? 50.104 45.124 36.248 0.00 0 336 C
ATOM 4988 N N ? ALA Cxp 110 ? 49.019 45.250 37.006 -1.09 0 337 C
ATOM 4989 C CA ? ALA Cxp 110 ? 48.023 46.286 36.893 0.00 0 337 C
ATOM 4990 C C ? ALA Cxp 110 ? 48.553 47.694 37.074 0.00 0 337 C
ATOM 4991 O O ? ALA Cxp 110 ? 48.119 48.581 36.365 -4.29 0 337 C
ATOM 4992 C CB ? ALA Cxp 110 ? 46.896 45.998 37.907 0.00 0 337 C
ATOM 5008 C CA ? LEU Cxp 113 ? 49.712 48.768 32.777 0.00 0 340 C
ATOM 5009 C C ? LEU Cxp 113 ? 49.262 50.208 32.866 0.00 0 340 C
ATOM 5010 O O ? LEU Cxp 113 ? 49.304 50.941 31.905 0.00 0 340 C
ATOM 5011 C CB ? LEU Cxp 113 ? 48.507 47.814 32.706 0.00 0 340 C
ATOM 5012 C CG ? LEU Cxp 113 ? 48.922 46.332 32.524 0.00 0 340 C
ATOM 5013 C CD1 ? LEU Cxp 113 ? 47.637 45.537 32.420 0.00 0 340 C
ATOM 5015 N N ? LEU Cxp 114 ? 48.853 50.629 34.038 -1.09 0 341 C
ATOM 5016 C CA ? LEU Cxp 114 ? 48.437 52.025 34.290 0.00 0 341 C
ATOM 5019 C CB ? LEU Cxp 114 ? 47.935 52.152 35.736 0.00 0 341 C
ATOM 5020 C CG ? LEU Cxp 114 ? 46.796 53.097 36.098 0.00 0 341 C
ATOM 5021 C CD1 ? LEU Cxp 114 ? 45.548 52.723 35.306 0.00 0 341 C
ATOM 5047 C CB ? ALA Cxp 117 ? 47.619 53.976 30.267 0.00 0 344 C
ATOM 5683 C CA ? LEU Cxp 202 ? 44.169 51.283 26.225 0.00 0 429 C
ATOM 5684 C C ? LEU Cxp 202 ? 43.587 49.854 26.305 0.00 0 429 C
ATOM 5685 O O ? LEU Cxp 202 ? 43.911 49.067 27.179 -2.14 0 429 C
ATOM 5686 C CB ? LEU Cxp 202 ? 43.118 52.210 26.812 0.00 0 429 C
ATOM 5689 C CD2 ? LEU Cxp 202 ? 44.675 53.384 28.357 0.00 0 429 C
ATOM 5715 C C ? ILE Cxp 205 ? 46.474 46.377 28.013 0.00 0 432 C
ATOM 5717 C CB ? ILE Cxp 205 ? 47.488 48.723 27.607 0.00 0 432 C
ATOM 5719 C CG2 ? ILE Cxp 205 ? 48.010 48.643 29.034 0.00 0 432 C
ATOM 5721 N N ? ALA Cxp 206 ? 45.181 46.650 28.250 0.00 0 433 C
ATOM 5722 C CA ? ALA Cxp 206 ? 44.400 45.936 29.263 0.00 0 433 C
ATOM 5723 C C ? ALA Cxp 206 ? 44.262 44.467 28.933 0.00 0 433 C
ATOM 5724 O O ? ALA Cxp 206 ? 44.035 43.617 29.804 -4.29 0 433 C
ATOM 5725 C CB ? ALA Cxp 206 ? 43.007 46.611 29.412 0.00 0 433 C
ATOM 5740 C CD2 ? TYR Cxp 208 ? 47.363 41.572 30.167 0.00 0 435 C
ATOM 5742 C CE2 ? TYR Cxp 208 ? 47.578 41.887 31.506 0.00 0 435 C
ATOM 5743 C CZ ? TYR Cxp 208 ? 48.869 42.193 31.926 0.00 0 435 C
ATOM 5744 O OH ? TYR Cxp 208 ? 49.149 42.483 33.247 0.00 0 435 C
ATOM 5959 C C ? GLU Cxp 235 ? 39.827 41.766 32.965 0.00 0 462 C
ATOM 5960 O O ? GLU Cxp 235 ? 40.959 41.746 32.508 -6.17 0 462 C
ATOM 5966 N N ? GLY Cxp 236 ? 39.492 42.242 34.155 -2.61 0 463 C
ATOM 5967 C CA ? GLY Cxp 236 ? 40.408 42.885 35.092 0.00 0 463 C
ATOM 5968 C C ? GLY Cxp 236 ? 40.655 44.362 34.916 0.00 0 463 C
ATOM 5969 O O ? GLY Cxp 236 ? 41.436 44.926 35.683 -1.88 0 463 C
ATOM 5970 N N ? CYS Cxp 237 ? 39.998 45.000 33.919 0.00 0 464 C
ATOM 5971 C CA ? CYS Cxp 237 ? 40.269 46.381 33.554 0.00 0 464 C
ATOM 5972 C C ? CYS Cxp 237 ? 39.560 47.241 34.572 0.00 0 464 C
ATOM 5974 C CB ? CYS Cxp 237 ? 39.767 46.673 32.160 0.00 0 464 C
ATOM 5975 S SG ? CYS Cxp 237 ? 39.866 48.440 31.675 0.00 0 464 C
ATOM 5976 N N ? PRO Cxp 238 ? 40.288 48.167 35.270 0.00 0 465 C
ATOM 5981 C CG ? PRO Cxp 238 ? 41.902 49.346 36.487 0.00 0 465 C
ATOM 5982 C CD ? PRO Cxp 238 ? 41.741 48.427 35.286 0.00 0 465 C
ATOM 6001 C CB ? VAL Cxp 241 ? 41.221 51.947 32.945 0.00 0 468 C
ATOM 6002 C CG1 ? VAL Cxp 241 ? 41.927 51.680 31.567 0.00 0 468 C
ATOM 6003 C CG2 ? VAL Cxp 241 ? 42.161 52.318 34.092 0.00 0 468 C
ATOM 6208 C CD1 ? PHE Cxp 266 ? 45.432 56.220 32.964 0.00 0 493 C
ATOM 6210 C CE1 ? PHE Cxp 266 ? 44.724 55.322 32.190 0.00 0 493 C
ATOM 6212 C CZ ? PHE Cxp 266 ? 44.262 55.693 30.950 0.00 0 493 C
#

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