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80
README.md
80
README.md
@@ -1,36 +1,38 @@
|
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|
||||
|
||||
|
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|
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[](https://dev.azure.com/3decision/fpocket/_build/latest?definitionId=2&branchName=master)
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[](https://gitter.im/fpocket-official/community?utm_source=badge&utm_medium=badge&utm_content=badge)
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|
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The fpocket suite of programs is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level.
|
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|
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Detailed documentation is available here: [User Manual](doc/MANUAL.md).
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Detailed documentation is available here: [User Manual](doc/MANUAL.md).
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The documentation below here is just a quick & rough overview.
|
||||
|
||||
## Content
|
||||
|
||||
* __fpocket__ : the original pocket prediction on a single protein structure
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||||
* __fpocket__ : the original pocket prediction on a single protein structure
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||||
* __mdpocket__ : extension of fpocket to analyse conformational ensembles of proteins (MD trajectories for instance)
|
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* __dpocket__ : extract pocket descriptors
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* __tpocket__ : test your pocket scoring function
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|
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## What's new compared to fpocket 2.0 (old sourceforge repo)
|
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__fpocket__:
|
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- fpocket now supports mmCIF as input and output format together with the classical PDB format
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||||
- support was added to define / delete and handle protein chains or sets of them to enable characterization of protein protein binding epitopes
|
||||
- is now able to consider explicit pockets when you want to calculate properties for a known binding site
|
||||
- cli changed a bit
|
||||
- pocket flexibility using temperature factors is better considered (less very flexible pockets on very solvent exposed areas)
|
||||
- druggability score has been reoptimized vs original paper. Yields now slightly better results than the original implementation.
|
||||
- compiler bug on newer compilers fixed
|
||||
|
||||
mdpocket:
|
||||
- can now read Gromacs XTC, netcdf and dcd trajectories
|
||||
- can also read prmtop topologies
|
||||
- if topology provided, interaction energy grids can be calculated for transient pockets and channels (experimental)
|
||||
__fpocket__:
|
||||
|
||||
* fpocket now supports mmCIF as input and output format together with the classical PDB format
|
||||
* support was added to define / delete and handle protein chains or sets of them to enable characterization of protein protein binding epitopes
|
||||
* is now able to consider explicit pockets when you want to calculate properties for a known binding site
|
||||
* cli changed a bit
|
||||
* pocket flexibility using temperature factors is better considered (less very flexible pockets on very solvent exposed areas)
|
||||
* druggability score has been reoptimized vs original paper. Yields now slightly better results than the original implementation.
|
||||
* compiler bug on newer compilers fixed
|
||||
|
||||
mdpocket:
|
||||
|
||||
* can now read Gromacs XTC, netcdf and dcd trajectories
|
||||
* can also read prmtop topologies
|
||||
* if topology provided, interaction energy grids can be calculated for transient pockets and channels (experimental)
|
||||
|
||||
## Getting Started
|
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|
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@@ -39,18 +41,21 @@ mdpocket:
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||||
The most recent versions (starting with fpocket 3.0) make use of the molfile plugin from VMD. This plugin is shipped with fpocket. However, now you need to install the netcdf library on your system. This is typically called netcdf-devel or so, depending on you linux distribution.
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fpocket needs to be compiled to run on your machine. For this you'll need the gnu c compiler (or another one).
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install netcdf-devel on ubuntu type :
|
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install netcdf-devel on ubuntu type :
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|
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```
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sudo apt-get install libnetcdf-dev
|
||||
```
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||||
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on a RHEL based distribution something like this should do:
|
||||
|
||||
```
|
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sudo yum install netcdf-devel.x86_64
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||||
```
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on OSX:
|
||||
|
||||
Install MacPorts https://www.macports.org/ for instance (needed for netcdf install)
|
||||
Install MacPorts <https://www.macports.org/> for instance (needed for netcdf install)
|
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|
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```bash
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sudo port install netcdf
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@@ -61,7 +66,7 @@ export LIBRARY_PATH=/opt/local/lib
|
||||
|
||||
#### Using the official fpocket docker image
|
||||
|
||||
The following command will pull the latest fpocket docker image from the dockerhub.
|
||||
The following command will pull the latest fpocket docker image from the dockerhub.
|
||||
|
||||
```bash
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||||
docker pull fpocket/fpocket
|
||||
@@ -69,22 +74,21 @@ docker pull fpocket/fpocket
|
||||
|
||||
#### Building the docker image
|
||||
|
||||
|
||||
You can create a docker image with fpocket using the provided Dockerfile of the repo (obviously you'd need docker to do that):
|
||||
You can create a docker image with fpocket using the provided Dockerfile of the repo (obviously you'd need docker to do that):
|
||||
|
||||
```bash
|
||||
docker build -t fpocket/fpocket .
|
||||
docker build -t fpocket/fpocket -f Dockerfile-debian-slim .
|
||||
```
|
||||
|
||||
#### Using the docker image
|
||||
|
||||
This will build fpocket into your local fpocket/fpocket image. You can then run fpocket/mdpocket etc using:
|
||||
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
|
||||
export UID && docker run -v $(pwd)/data/:/data/ -u $UID:$UID fpocket/fpocket fpocket -f /data/sample/1UYD.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 data directory with your input files into the preconfigured `/data` in the docker container and then run fpocket on a file in that mounted folder.
|
||||
|
||||
### Installing
|
||||
|
||||
@@ -95,11 +99,12 @@ Download the sources from github via the website or using git clone and then bui
|
||||
```
|
||||
git clone https://github.com/Discngine/fpocket.git
|
||||
cd fpocket
|
||||
make
|
||||
make
|
||||
sudo make install
|
||||
```
|
||||
|
||||
#### Compiling on Mac
|
||||
|
||||
```
|
||||
git clone https://github.com/Discngine/fpocket.git
|
||||
cd fpocket
|
||||
@@ -110,6 +115,7 @@ sudo make install
|
||||
#### Using conda
|
||||
|
||||
There's also a conda package of fpocket available thanks to Simon Bray. You can install fpocket using conda with:
|
||||
|
||||
```
|
||||
conda config --add channels conda-forge
|
||||
conda install fpocket
|
||||
@@ -117,14 +123,14 @@ conda install fpocket
|
||||
|
||||
#### Testing your installation
|
||||
|
||||
In order to test if the compilation went well you can compare results from fpocket sample files to reference results shipped with fpocket. The easiest way to do that is by using pytest. If you do not have pytest yet, you can install the required library using the conda environment file in the tests folder:
|
||||
In order to test if the compilation went well you can compare results from fpocket sample files to reference results shipped with fpocket. The easiest way to do that is by using pytest. If you do not have pytest yet, you can install the required library using the conda environment file in the tests folder:
|
||||
|
||||
```bash
|
||||
conda env create -f tests/environment.yml
|
||||
conda activate fpocket_test
|
||||
```
|
||||
|
||||
Once your conda environment activated you can run
|
||||
Once your conda environment activated you can run
|
||||
|
||||
```
|
||||
pytest
|
||||
@@ -132,29 +138,32 @@ pytest
|
||||
```
|
||||
|
||||
If everything works fine you should get something like this output here:
|
||||
|
||||
```bash
|
||||
fpocket_test) Mac-Pro:fpocket peter$ pytest
|
||||
fpocket_test) Mac-Pro:fpocket peter$ pytest
|
||||
============================================================= test session starts ==============================================================
|
||||
platform darwin -- Python 3.7.7, pytest-5.4.2, py-1.8.1, pluggy-0.13.1
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||||
rootdir: /Users/peter/Documents/Work/fpocket_git/fpocket
|
||||
collected 4 items
|
||||
collected 4 items
|
||||
|
||||
tests/test_fpocket.py .... [100%]
|
||||
|
||||
============================================================== 4 passed in 40.92s ==============================================================
|
||||
|
||||
```
|
||||
If something fails in there you'll have a rather verbose and red output ... trust me you'll notice and panic ;)
|
||||
|
||||
If something fails in there you'll have a rather verbose and red output ... trust me you'll notice and panic ;)
|
||||
|
||||
### Running fpocket
|
||||
|
||||
You can run fpocket using the following command line as an example:
|
||||
|
||||
```bash
|
||||
fpocket -f 1uyd.pdb
|
||||
```
|
||||
|
||||
fpocket now also eats cif as input, so this would work as well. Make sure to use proper file extensions
|
||||
|
||||
```bash
|
||||
fpocket -f 1uyd.cif
|
||||
```
|
||||
@@ -163,7 +172,8 @@ This will detect all pockets on the input pdb file, named 1uyd.pdb
|
||||
If you want to get all command line args for fpocket, simply type `fpocket``
|
||||
|
||||
### Running mdpocket
|
||||
To detect all pockets and create a pocket frequency grid on a sample input trajectory in an xtc format for instance you can run:
|
||||
|
||||
To detect all pockets and create a pocket frequency grid on a sample input trajectory in an xtc format for instance you can run:
|
||||
|
||||
```bash
|
||||
mdpocket --trajectory_file input.xtc --trajectory_format xtc -f topology.pdb
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||||
@@ -179,12 +189,10 @@ Please read [CONTRIBUTING.md](https://gist.github.com/PurpleBooth/b24679402957c6
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||||
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||||
## Authors
|
||||
|
||||
* **Peter Schmidtke** - *Initial work* - [pschmidtke](https://github.com/pschmidtke)
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||||
* **Vincent Le Guilloux** - *Initial work* - [leguilv](https://github.com/leguilv)
|
||||
* **Mael Shorkar** - *Chain handling, MMCIF support* - [shorkarmael](https://github.com/shorkarmael)
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||||
|
||||
* __Peter Schmidtke__ - *Initial work* - [pschmidtke](https://github.com/pschmidtke)
|
||||
* __Vincent Le Guilloux__ - *Initial work* - [leguilv](https://github.com/leguilv)
|
||||
* __Mael Shorkar__ - *Chain handling, MMCIF support* - [shorkarmael](https://github.com/shorkarmael)
|
||||
|
||||
## License
|
||||
|
||||
This project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details
|
||||
|
||||
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||||
@@ -37,12 +37,14 @@ typedef struct s_atm
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char name[5], /**< Atom name */
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type[7], /**< Atom type */
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chain[16], /**< Chain name */
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label_asym_id[16],
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symbol[3], /**< Chemical symbol of the atom */
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||||
res_name[8]; /**< Atom residue name */
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|
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int id, /**< Atom id */
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seen, /**< Say if we have seen this atom during a neighbor search */
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res_id, /**< Atom residue ID */
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label_seq_id, /**<MMCIF label seq ID*/
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||||
atype,
|
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charge, /**< Atom charge */
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abpa; /**< 1 if atom is an abpa, 0 otherwise*/
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|
||||
@@ -33,7 +33,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
|
||||
|
||||
/* ------------------------------- PUBLIC MACROS ---------------------------- */
|
||||
|
||||
#define M_MAX_PDB_NAME_LEN 200 /**< maximum pdb filename length*/
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#define M_MAX_PDB_NAME_LEN 2000 /**< maximum pdb filename length*/
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#define M_MAX_CUSTOM_POCKET_LEN 8000 /** maximum length for a custom pocket string*/
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#define M_SIGN 1
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#define M_NO_SIGN 0
|
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|
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@@ -28,6 +28,6 @@ void write_pqr_atom_line(FILE *f, const char *rec_name, int id, const char *atom
|
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|
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void write_mmcif_atom_line(FILE *f, const char rec_name[], int id, const char atom_name[],
|
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char alt_loc, const char res_name[], const char chain[],
|
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int res_id, const char insert, float x, float y, float z, float occ,
|
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int res_id, const char label_asym_id[],int label_seq_id, const char insert, float x, float y, float z, float occ,
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float bfactor, int abpa, const char *symbol, int charge,float abpa_prob) ;
|
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#endif
|
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|
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@@ -63,7 +63,7 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
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void *h_in;
|
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molfile_timestep_t ts_in;
|
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molfile_atom_t *at_in;
|
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int optflags = 0x0040;
|
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int optflags[] = {0x0001,0x0040};
|
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int rc;
|
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int rc2;
|
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int j;
|
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@@ -75,7 +75,7 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
}
|
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at_in = (molfile_atom_t *)malloc(inatoms * sizeof(molfile_atom_t));
|
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ts_in.coords = (float *)malloc(3 * inatoms * sizeof(float)); /*allocating space for the coords*/
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rc2 = api->read_structure(h_in, &optflags, at_in);
|
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rc2 = api->read_structure(h_in, optflags, at_in);
|
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rc = api->read_next_timestep(h_in, inatoms, &ts_in);
|
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if (!model_number)
|
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model_number = 1;
|
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@@ -124,7 +124,7 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
|
||||
if (((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (par->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2])))
|
||||
if (((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]) || (par->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == par->xlig_chain_code[0] && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2])))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
@@ -179,7 +179,7 @@ s_pdb *open_mmcif(char *fpath, const char *ligan, const int keep_lig, int model_
|
||||
}
|
||||
if (par->xlig_resnumber > -1)
|
||||
{
|
||||
if ((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && !strcmp(at_in[i].chain_auth,par->xlig_chain_code) && (at_in[i].resid == par->xlig_resnumber) && (par->xlig_resname[0] == at_in[i].resname[0]) && (par->xlig_resname[1] == at_in[i].resname[1]) && (par->xlig_resname[2] == at_in[i].resname[2])) || (par->xlig_chain_code!=NULL && !strcmp(at_in[i].chain_auth, par->xlig_chain_code) && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]))
|
||||
if ((is_ligand(par->chain_as_ligand, at_in[i].chain_auth,par->n_chains_as_ligand)) || (par->xlig_chain_code !=NULL && !strcmp(at_in[i].chain_auth,par->xlig_chain_code) && (at_in[i].resid_auth == par->xlig_resnumber) && (par->xlig_resname[0] == at_in[i].resname[0]) && (par->xlig_resname[1] == at_in[i].resname[1]) && (par->xlig_resname[2] == at_in[i].resname[2])) || (par->xlig_chain_code!=NULL && !strcmp(at_in[i].chain_auth, par->xlig_chain_code) && at_in[i].resid_auth == par->xlig_resnumber && par->xlig_resname[0] == at_in[i].resname[0] && par->xlig_resname[1] == at_in[i].resname[1] && par->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
pdb->n_xlig_atoms++;
|
||||
}
|
||||
@@ -314,7 +314,9 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
atom->pdb_aloc = at_in[i].altloc[0];
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
strcpy(atom->chain, at_in[i].chain_auth);
|
||||
atom->res_id = at_in[i].resid;
|
||||
strcpy(atom->label_asym_id, at_in[i].chain);
|
||||
atom->res_id = at_in[i].resid_auth;
|
||||
atom->label_seq_id=at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
@@ -351,7 +353,9 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
atom->pdb_aloc = at_in[i].altloc[0];
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
strcpy(atom->chain, at_in[i].chain_auth);
|
||||
atom->res_id = at_in[i].resid;
|
||||
strcpy(atom->label_asym_id, at_in[i].chain);
|
||||
atom->res_id = at_in[i].resid_auth;
|
||||
atom->label_seq_id=at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
@@ -396,7 +400,10 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
|
||||
strcpy(atom->chain, at_in[i].chain_auth);
|
||||
atom->res_id = at_in[i].resid;
|
||||
strcpy(atom->label_asym_id, at_in[i].chain);
|
||||
|
||||
atom->res_id = at_in[i].resid_auth;
|
||||
atom->label_seq_id=at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
@@ -429,7 +436,7 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
{
|
||||
unsigned short is_chain_ligand=(is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand) && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3));
|
||||
|
||||
if (is_chain_ligand || (params->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
|
||||
if (is_chain_ligand || (params->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
*(pdb->xlig_x + i_explicit_ligand_atom) = ts_in.coords[3 * i];
|
||||
*(pdb->xlig_y + i_explicit_ligand_atom) = ts_in.coords[(3 * i) + 1];
|
||||
@@ -466,8 +473,11 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
atom->pdb_aloc = at_in[i].altloc[0];
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
strcpy(atom->chain, at_in[i].chain_auth);
|
||||
atom->res_id = at_in[i].resid;
|
||||
strcpy(atom->label_asym_id, at_in[i].chain);
|
||||
atom->res_id = at_in[i].resid_auth;
|
||||
atom->label_seq_id=at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
atom->z = ts_in.coords[(3 * i) + 2];
|
||||
@@ -503,7 +513,9 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
atom->pdb_aloc = at_in[i].altloc[0];
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
strcpy(atom->chain, at_in[i].chain_auth);
|
||||
atom->res_id = at_in[i].resid;
|
||||
strcpy(atom->label_asym_id, at_in[i].chain);
|
||||
atom->res_id = at_in[i].resid_auth;
|
||||
atom->label_seq_id=at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
@@ -541,8 +553,11 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
atom->pdb_aloc = at_in[i].altloc[0];
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
strcpy(atom->chain, at_in[i].chain_auth);
|
||||
atom->res_id = at_in[i].resid;
|
||||
strcpy(atom->label_asym_id, at_in[i].chain);
|
||||
atom->res_id = at_in[i].resid_auth;
|
||||
atom->label_seq_id=at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
atom->z = ts_in.coords[(3 * i) + 2];
|
||||
@@ -579,7 +594,9 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
atom->pdb_aloc = at_in[i].altloc[0];
|
||||
strcpy(atom->res_name, at_in[i].resname);
|
||||
strcpy(atom->chain, at_in[i].chain_auth);
|
||||
atom->res_id = at_in[i].resid;
|
||||
strcpy(atom->label_asym_id, at_in[i].chain);
|
||||
atom->res_id = at_in[i].resid_auth;
|
||||
atom->label_seq_id=at_in[i].resid;
|
||||
atom->pdb_insert = at_in[i].insertion[0];
|
||||
atom->x = ts_in.coords[(3 * i)];
|
||||
atom->y = ts_in.coords[(3 * i) + 1];
|
||||
@@ -607,13 +624,13 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
if (pdb->n_xlig_atoms)
|
||||
{
|
||||
|
||||
unsigned short is_chain_ligand=(is_ligand(params->chain_as_ligand, at_in[i].chain_auth,params->n_chains_as_ligand) && strncmp(at_in[i].resname, "HOH", 3) && strncmp(at_in[i].resname, "WAT", 3) && strncmp(at_in[i].resname, "TIP", 3));
|
||||
|
||||
if (is_chain_ligand || (params->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]) || (params->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
|
||||
if (is_chain_ligand || (params->xlig_chain_code !=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]) || (params->xlig_chain_code!=NULL && at_in[i].chain_auth[0] == params->xlig_chain_code[0] && at_in[i].resid_auth == params->xlig_resnumber && params->xlig_resname[0] == at_in[i].resname[0] && params->xlig_resname[1] == at_in[i].resname[1] && params->xlig_resname[2] == at_in[i].resname[2]))
|
||||
{
|
||||
|
||||
*(pdb->xlig_x + i_explicit_ligand_atom) = ts_in.coords[3 * i];
|
||||
|
||||
26
src/rpdb.c
26
src/rpdb.c
@@ -1161,6 +1161,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
atom->radius = pte_get_vdw_ray(atom->symbol);
|
||||
atom->electroneg = pte_get_enegativity(atom->symbol);
|
||||
atom->sort_x = -1;
|
||||
atom->label_seq_id=atom->res_id;
|
||||
strcpy(atom->label_asym_id, atom->chain);
|
||||
|
||||
|
||||
atoms_p[iatoms] = atom;
|
||||
iatoms++;
|
||||
@@ -1189,7 +1192,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
atom->radius = pte_get_vdw_ray(atom->symbol);
|
||||
atom->electroneg = pte_get_enegativity(atom->symbol);
|
||||
atom->sort_x = -1;
|
||||
|
||||
atom->label_seq_id=atom->res_id;
|
||||
strcpy(atom->label_asym_id, atom->chain);
|
||||
|
||||
atoms_p[iatoms] = atom;
|
||||
iatoms++;
|
||||
|
||||
@@ -1215,6 +1220,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
atom->radius = pte_get_vdw_ray(atom->symbol);
|
||||
atom->electroneg = pte_get_enegativity(atom->symbol);
|
||||
atom->sort_x = -1;
|
||||
atom->label_seq_id=atom->res_id;
|
||||
strcpy(atom->label_asym_id, atom->chain);
|
||||
|
||||
// printf("type : %s, id : %d, name : %s, aloc : %c, res_name : %s, chain : %s, res_id : %d, pdb_insert : %c, occupancy : %f, b_factor : %f, symbol : %s, charge : %d\n",
|
||||
// atom->type, atom->id,atom->name ,atom->pdb_aloc,atom->res_name,atom->chain,atom->res_id,atom->pdb_insert,atom->occupancy,atom->bfactor, atom->symbol,atom->charge);
|
||||
// printf("electroneg : %s\n",atom->symbol);
|
||||
@@ -1284,7 +1292,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
atom->radius = pte_get_vdw_ray(atom->symbol);
|
||||
atom->electroneg = pte_get_enegativity(atom->symbol);
|
||||
atom->sort_x = -1;
|
||||
|
||||
atom->label_seq_id=atom->res_id;
|
||||
strcpy(atom->label_asym_id, atom->chain);
|
||||
|
||||
atoms_p[iatoms] = atom;
|
||||
atm_lig[iatm_lig] = atom;
|
||||
|
||||
@@ -1310,7 +1320,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
atom->radius = pte_get_vdw_ray(atom->symbol);
|
||||
atom->electroneg = pte_get_enegativity(atom->symbol);
|
||||
atom->sort_x = -1;
|
||||
|
||||
atom->label_seq_id=atom->res_id;
|
||||
strcpy(atom->label_asym_id, atom->chain);
|
||||
|
||||
atoms_p[iatoms] = atom;
|
||||
atm_lig[iatm_lig] = atom;
|
||||
|
||||
@@ -1338,7 +1350,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
atom->radius = pte_get_vdw_ray(atom->symbol);
|
||||
atom->electroneg = pte_get_enegativity(atom->symbol);
|
||||
atom->sort_x = -1;
|
||||
|
||||
atom->label_seq_id=atom->res_id;
|
||||
strcpy(atom->label_asym_id, atom->chain);
|
||||
|
||||
atoms_p[iatoms] = atom;
|
||||
pdb->lhetatm[ihetatm] = atom;
|
||||
ihetatm++;
|
||||
@@ -1366,7 +1380,9 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
|
||||
atom->radius = pte_get_vdw_ray(atom->symbol);
|
||||
atom->electroneg = pte_get_enegativity(atom->symbol);
|
||||
atom->sort_x = -1;
|
||||
|
||||
atom->label_seq_id=atom->res_id;
|
||||
strcpy(atom->label_asym_id, atom->chain);
|
||||
|
||||
atoms_p[iatoms] = atom;
|
||||
pdb->lhetatm[ihetatm] = atom;
|
||||
ihetatm++;
|
||||
|
||||
@@ -1488,23 +1488,23 @@ void write_mmcif_vert(FILE *f, s_vvertice *v, int i)
|
||||
if (v->electrostatic_energy <= -0.05)
|
||||
{
|
||||
|
||||
write_mmcif_atom_line(f, "HETATM", i, " POL",
|
||||
' ', "ACC", "O", v->resid, ' ',
|
||||
write_mmcif_atom_line(f, "HETATM", i, "POL",
|
||||
'.', "ACC", "O", v->resid, "O",v->resid,'.',
|
||||
v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"V", -1, 0.0);
|
||||
}
|
||||
else if (v->electrostatic_energy >= 0.05)
|
||||
{
|
||||
|
||||
write_mmcif_atom_line(f, "HETATM", i, " POL", ' ', "DON", "N",
|
||||
v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
write_mmcif_atom_line(f, "HETATM", i, "POL", '.', "DON", "N",
|
||||
v->resid, "N",v->resid,'.', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"V", -1, 0.0);
|
||||
}
|
||||
else
|
||||
{
|
||||
|
||||
write_mmcif_atom_line(f, "HETATM", i, "APOL", ' ', "STP", "C",
|
||||
v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
write_mmcif_atom_line(f, "HETATM", i, "APOL", '.', "STP", "C",
|
||||
v->resid, "C", v->resid,'.', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"V", -1, 0.0);
|
||||
}
|
||||
}
|
||||
|
||||
@@ -206,7 +206,7 @@ void write_pqr_atom_line(FILE *f, const char *rec_name, int id, const char *atom
|
||||
|
||||
void write_mmcif_atom_line(FILE *f, const char rec_name[], int id, const char atom_name[],
|
||||
char alt_loc, const char res_name[], const char chain[],
|
||||
int res_id, const char insert, float x, float y, float z, float occ,
|
||||
int res_id, const char label_asym_id[],int label_seq_id, char insert, float x, float y, float z, float occ,
|
||||
float bfactor, int abpa, const char *symbol, int charge, float abpa_prob)
|
||||
{
|
||||
int status = 0;
|
||||
@@ -226,7 +226,8 @@ void write_mmcif_atom_line(FILE *f, const char rec_name[], int id, const char at
|
||||
else
|
||||
sprintf(res_id_buf, "****");
|
||||
|
||||
alt_loc = (alt_loc == '\0') ? ' ' : alt_loc;
|
||||
alt_loc = (alt_loc == '\0' || (alt_loc == ' ')) ? '?' : alt_loc;
|
||||
insert = (insert == '\0' || insert==' ') ? '?' : insert;
|
||||
|
||||
if (charge == -1)
|
||||
sprintf(charge_buf, " 0");
|
||||
@@ -237,14 +238,8 @@ 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 . %4s %3s . %s ? %8.3f%8.3f%8.3f%6.2f %2s %4s %4s %2s %4s\n",
|
||||
// rec_name, id_buf, symbol, atom_name, res_name, chain, res_id_buf, x, y, z, occ, charge_buf, res_id_buf, res_name, chain, atom_name);
|
||||
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);
|
||||
|
||||
status = fprintf(f, "%-7s %-6s %3s %4s . %4s %3s . %s ? %8.3f%8.3f%8.3f%6.2f %2s %2s\n",
|
||||
rec_name, id_buf, symbol, atom_name, res_name, chain, res_id_buf, x, y, z, occ, charge_buf, chain);
|
||||
}
|
||||
|
||||
/*"ATOM %d %s %s . %s %s . %d ? %f %f %f %f %f %s\n",
|
||||
i + 1, atoms[i].name, atoms[i].type, atoms[i].resname, atoms[i].chain,
|
||||
atoms[i].resid, *x, *y, *z, atoms[i].occupancy,
|
||||
atoms[i].charge, atoms[i].chain);*/
|
||||
}
|
||||
@@ -44,7 +44,6 @@ static const char atomSiteHeader[] =
|
||||
"_atom_site.label_alt_id\n"
|
||||
"_atom_site.label_comp_id\n"
|
||||
"_atom_site.label_asym_id\n"
|
||||
"_atom_site.label_entity_id\n"
|
||||
"_atom_site.label_seq_id\n"
|
||||
"_atom_site.pdbx_PDB_ins_code\n"
|
||||
"_atom_site.Cartn_x\n"
|
||||
@@ -52,6 +51,7 @@ static const char atomSiteHeader[] =
|
||||
"_atom_site.Cartn_z\n"
|
||||
"_atom_site.occupancy\n"
|
||||
"_atom_site.pdbx_formal_charge\n"
|
||||
"_atom_site.auth_seq_id\n"
|
||||
"_atom_site.auth_asym_id\n";
|
||||
|
||||
/*static const char atomSiteHeader[] =
|
||||
@@ -214,7 +214,7 @@ void write_pocket_mmcif_DB(const char out[], s_pocket *pocket, s_pdb *pdb) {
|
||||
for (i = 0; i < n_sa; i++) {
|
||||
atom = pdb->latoms_p[sa[i]];
|
||||
write_mmcif_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc,
|
||||
atom->res_name, atom->chain, atom->res_id,
|
||||
atom->res_name, atom->chain, atom->res_id,atom->label_asym_id,atom->label_seq_id,
|
||||
atom->pdb_insert, atom->x, atom->y, atom->z,
|
||||
atom->dA, atom->a0, atom->abpa, atom->symbol,
|
||||
atom->charge, atom->abpa_sourrounding_prob);
|
||||
@@ -375,9 +375,9 @@ void write_mmcif_atoms(FILE *f, s_atm *atoms, int natoms) {
|
||||
for (i = 0; i < natoms; i++) {
|
||||
atom = atoms + i;
|
||||
//atom->chain[1]='\0';
|
||||
//printf("%d:%s|symb:%s\t",i,atom->chain,atom->symbol);
|
||||
// printf("%d:%s vs %s\n",i,atom->chain,atom->label_asym_id);
|
||||
write_mmcif_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc,
|
||||
atom->res_name, atom->chain, atom->res_id,
|
||||
atom->res_name, atom->chain,atom->res_id,atom->label_asym_id,atom->label_seq_id,
|
||||
atom->pdb_insert, atom->x, atom->y, atom->z,
|
||||
atom->dA, atom->a0, atom->abpa, atom->symbol,
|
||||
atom->charge, atom->abpa_sourrounding_prob);
|
||||
@@ -742,7 +742,7 @@ void write_pocket_mmcif(const char out[], s_pocket *pocket) {
|
||||
atom = atms[i];
|
||||
|
||||
write_mmcif_atom_line(f, atom->type, atom->id, atom->name, atom->pdb_aloc,
|
||||
atom->res_name, atom->chain, atom->res_id,
|
||||
atom->res_name, atom->chain, atom->res_id,atom->label_asym_id,atom->label_seq_id,
|
||||
atom->pdb_insert, atom->x, atom->y, atom->z,
|
||||
atom->dA, atom->a0, atom->abpa, atom->symbol,
|
||||
atom->charge, atom->abpa_sourrounding_prob);
|
||||
|
||||
@@ -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) : 433.6981
|
||||
9 - Pocket volume (Monte Carlo) : 427.0346
|
||||
10 -Pocket volume (convex hull) : 76.0139
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 32.4571
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,39 +37,40 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3335 C CG2 . THR B . 167 ? 23.611 41.302 32.855 0.00 0 B
|
||||
ATOM 3339 O O . ALA B . 168 ? 21.154 41.582 30.397 0.00 0 B
|
||||
ATOM 1238 O O . ALA A . 168 ? 20.773 34.081 30.515 0.00 0 A
|
||||
ATOM 3399 C CD1 . ILE B . 176 ? 22.413 39.457 35.570 0.00 0 B
|
||||
ATOM 3397 C CG1 . ILE B . 176 ? 21.483 40.079 36.568 0.00 0 B
|
||||
ATOM 3345 C CB . HIS B . 169 ? 17.804 41.919 30.765 0.00 0 B
|
||||
ATOM 3378 C CB . PHE B . 174 ? 18.390 43.943 35.478 0.00 0 B
|
||||
ATOM 3332 O O . THR B . 167 ? 21.633 44.211 32.694 -1.07 0 B
|
||||
ATOM 3735 C CA . SER B . 219 ? 24.536 33.701 35.059 0.00 0 B
|
||||
ATOM 3729 O O . LEU B . 218 ? 23.720 35.415 36.830 0.00 0 B
|
||||
ATOM 1239 C CB . ALA A . 168 ? 21.952 31.542 32.252 0.00 0 A
|
||||
ATOM 3454 O O . SER B . 183 ? 12.618 40.049 35.823 -1.07 0 B
|
||||
ATOM 3488 O OD1 . ASN B . 187 ? 12.383 40.631 32.241 -1.07 0 B
|
||||
ATOM 3380 C CD1 . PHE B . 174 ? 16.492 43.534 33.887 0.00 0 B
|
||||
ATOM 3460 O O . LEU B . 184 ? 14.089 37.175 34.255 -3.21 0 B
|
||||
ATOM 3458 C CA . LEU B . 184 ? 14.473 38.083 36.400 0.00 0 B
|
||||
ATOM 3348 C CD2 . HIS B . 169 ? 16.267 39.878 30.268 0.00 0 B
|
||||
ATOM 1241 C CA . HIS A . 169 ? 18.086 33.603 31.255 0.00 0 A
|
||||
ATOM 3760 C CB . TYR B . 222 ? 18.259 32.959 38.062 0.00 0 B
|
||||
ATOM 3756 N N . TYR B . 222 ? 20.251 33.164 39.466 -1.09 0 B
|
||||
ATOM 3398 C CG2 . ILE B . 176 ? 21.928 38.594 38.565 0.00 0 B
|
||||
ATOM 3463 C CD1 . LEU B . 184 ? 17.369 37.208 38.932 0.00 0 B
|
||||
ATOM 3737 O O . SER B . 219 ? 23.395 31.686 35.276 -1.07 0 B
|
||||
ATOM 3728 C C . LEU B . 218 ? 24.912 35.395 36.613 0.00 0 B
|
||||
ATOM 3730 C CB . LEU B . 218 ? 25.994 37.693 36.437 0.00 0 B
|
||||
ATOM 3738 C CB . SER B . 219 ? 25.152 33.376 33.704 0.00 0 B
|
||||
ATOM 3346 C CG . HIS B . 169 ? 16.549 41.202 30.364 0.00 0 B
|
||||
ATOM 3464 C CD2 . LEU B . 184 ? 17.512 38.953 37.066 0.00 0 B
|
||||
ATOM 3734 N N . SER B . 219 ? 25.438 34.466 35.848 -1.09 0 B
|
||||
ATOM 1247 C CD2 . HIS A . 169 ? 15.907 36.141 30.193 0.00 0 A
|
||||
ATOM 3461 C CB . LEU B . 184 ? 15.552 37.271 37.155 0.00 0 B
|
||||
ATOM 1250 N N . ALA A . 170 ? 17.224 33.325 33.516 -4.79 0 A
|
||||
ATOM 1255 N N . GLY A . 171 ? 17.151 30.558 34.884 -1.09 0 A
|
||||
ATOM 1237 C C . ALA A . 168 ? 20.392 32.949 30.818 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,76 +15,77 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1236 C CA . ALA A . 168 ? 21.345 31.742 30.855 0.00 0 A
|
||||
ATOM 1237 C C . ALA A . 168 ? 20.392 32.949 30.818 0.00 0 A
|
||||
ATOM 1238 O O . ALA A . 168 ? 20.773 34.081 30.515 0.00 0 A
|
||||
ATOM 1239 C CB . ALA A . 168 ? 21.952 31.542 32.252 0.00 0 A
|
||||
ATOM 1240 N N . HIS A . 169 ? 19.130 32.633 31.043 0.00 0 A
|
||||
ATOM 1241 C CA . HIS A . 169 ? 18.086 33.603 31.255 0.00 0 A
|
||||
ATOM 1242 C C . HIS A . 169 ? 17.124 32.937 32.241 0.00 0 A
|
||||
ATOM 1244 C CB . HIS A . 169 ? 17.333 33.968 29.971 0.00 0 A
|
||||
ATOM 1245 C CG . HIS A . 169 ? 16.104 34.797 30.229 0.00 0 A
|
||||
ATOM 1247 C CD2 . HIS A . 169 ? 15.907 36.141 30.193 0.00 0 A
|
||||
ATOM 1249 N NE2 . HIS A . 169 ? 14.590 36.367 30.529 0.00 0 A
|
||||
ATOM 1250 N N . ALA A . 170 ? 17.224 33.325 33.516 -4.79 0 A
|
||||
ATOM 1251 C CA . ALA A . 170 ? 16.342 32.830 34.571 0.00 0 A
|
||||
ATOM 1252 C C . ALA A . 170 ? 16.105 31.311 34.539 0.00 0 A
|
||||
ATOM 1254 C CB . ALA A . 170 ? 15.038 33.564 34.528 0.00 0 A
|
||||
ATOM 1255 N N . GLY A . 171 ? 17.151 30.558 34.884 -1.09 0 A
|
||||
ATOM 3331 C C . THR B . 167 ? 22.771 43.904 32.327 0.00 0 B
|
||||
ATOM 3332 O O . THR B . 167 ? 21.633 44.211 32.694 -1.07 0 B
|
||||
ATOM 3333 C CB . THR B . 167 ? 23.958 42.338 33.911 0.00 0 B
|
||||
ATOM 3335 C CG2 . THR B . 167 ? 23.611 41.302 32.855 0.00 0 B
|
||||
ATOM 3338 C C . ALA B . 168 ? 20.955 42.763 30.104 0.00 0 B
|
||||
ATOM 3339 O O . ALA B . 168 ? 21.154 41.582 30.397 0.00 0 B
|
||||
ATOM 3341 N N . HIS B . 169 ? 19.743 43.280 29.949 0.00 0 B
|
||||
ATOM 3342 C CA . HIS B . 169 ? 18.586 42.470 29.578 0.00 0 B
|
||||
ATOM 3345 C CB . HIS B . 169 ? 17.804 41.919 30.765 0.00 0 B
|
||||
ATOM 3346 C CG . HIS B . 169 ? 16.549 41.202 30.364 0.00 0 B
|
||||
ATOM 3347 N ND1 . HIS B . 169 ? 15.399 41.864 29.978 -2.19 0 B
|
||||
ATOM 3348 C CD2 . HIS B . 169 ? 16.267 39.878 30.268 0.00 0 B
|
||||
ATOM 3349 C CE1 . HIS B . 169 ? 14.459 40.980 29.690 0.00 0 B
|
||||
ATOM 3350 N NE2 . HIS B . 169 ? 14.959 39.769 29.859 0.00 0 B
|
||||
ATOM 3374 N N . PHE B . 174 ? 19.806 45.500 34.237 0.00 0 B
|
||||
ATOM 3375 C CA . PHE B . 174 ? 19.360 45.109 35.564 0.00 0 B
|
||||
ATOM 3377 O O . PHE B . 174 ? 21.500 44.304 36.088 0.00 0 B
|
||||
ATOM 3378 C CB . PHE B . 174 ? 18.390 43.943 35.478 0.00 0 B
|
||||
ATOM 3379 C CG . PHE B . 174 ? 17.076 44.325 34.855 0.00 0 B
|
||||
ATOM 3380 C CD1 . PHE B . 174 ? 16.492 43.534 33.887 0.00 0 B
|
||||
ATOM 3382 C CE1 . PHE B . 174 ? 15.273 43.909 33.319 0.00 0 B
|
||||
ATOM 3396 C CB . ILE B . 176 ? 21.966 39.989 38.044 0.00 0 B
|
||||
ATOM 3397 C CG1 . ILE B . 176 ? 21.483 40.079 36.568 0.00 0 B
|
||||
ATOM 3398 C CG2 . ILE B . 176 ? 21.928 38.594 38.565 0.00 0 B
|
||||
ATOM 3399 C CD1 . ILE B . 176 ? 22.413 39.457 35.570 0.00 0 B
|
||||
ATOM 3453 C C . SER B . 183 ? 12.616 39.571 36.930 0.00 0 B
|
||||
ATOM 3454 O O . SER B . 183 ? 12.618 40.049 35.823 -1.07 0 B
|
||||
ATOM 3457 N N . LEU B . 184 ? 13.478 38.624 37.304 0.00 0 B
|
||||
ATOM 3458 C CA . LEU B . 184 ? 14.473 38.083 36.400 0.00 0 B
|
||||
ATOM 3459 C C . LEU B . 184 ? 13.764 37.165 35.433 0.00 0 B
|
||||
ATOM 3460 O O . LEU B . 184 ? 14.089 37.175 34.255 -3.21 0 B
|
||||
ATOM 3461 C CB . LEU B . 184 ? 15.552 37.271 37.155 0.00 0 B
|
||||
ATOM 3462 C CG . LEU B . 184 ? 16.587 38.098 37.951 0.00 0 B
|
||||
ATOM 3463 C CD1 . LEU B . 184 ? 17.369 37.208 38.932 0.00 0 B
|
||||
ATOM 3464 C CD2 . LEU B . 184 ? 17.512 38.953 37.066 0.00 0 B
|
||||
ATOM 3488 O OD1 . ASN B . 187 ? 12.383 40.631 32.241 -1.07 0 B
|
||||
ATOM 3727 C CA . LEU B . 218 ? 25.851 36.423 37.264 0.00 0 B
|
||||
ATOM 3728 C C . LEU B . 218 ? 24.912 35.395 36.613 0.00 0 B
|
||||
ATOM 3729 O O . LEU B . 218 ? 23.720 35.415 36.830 0.00 0 B
|
||||
ATOM 3730 C CB . LEU B . 218 ? 25.994 37.693 36.437 0.00 0 B
|
||||
ATOM 3734 N N . SER B . 219 ? 25.438 34.466 35.848 -1.09 0 B
|
||||
ATOM 3735 C CA . SER B . 219 ? 24.536 33.701 35.059 0.00 0 B
|
||||
ATOM 3736 C C . SER B . 219 ? 24.150 32.474 35.811 0.00 0 B
|
||||
ATOM 3737 O O . SER B . 219 ? 23.395 31.686 35.276 -1.07 0 B
|
||||
ATOM 3738 C CB . SER B . 219 ? 25.152 33.376 33.704 0.00 0 B
|
||||
ATOM 3751 C C . VAL B . 221 ? 21.031 32.982 40.538 0.00 0 B
|
||||
ATOM 3753 C CB . VAL B . 221 ? 22.559 35.077 40.397 0.00 0 B
|
||||
ATOM 3756 N N . TYR B . 222 ? 20.251 33.164 39.466 -1.09 0 B
|
||||
ATOM 3757 C CA . TYR B . 222 ? 18.886 32.708 39.432 0.00 0 B
|
||||
ATOM 3760 C CB . TYR B . 222 ? 18.259 32.959 38.062 0.00 0 B
|
||||
ATOM 3761 C CG . TYR B . 222 ? 16.811 32.522 38.032 0.00 0 B
|
||||
ATOM 3762 C CD1 . TYR B . 222 ? 15.795 33.459 38.329 0.00 0 B
|
||||
ATOM 3768 N N . GLU B . 223 ? 19.652 30.471 39.123 0.00 0 B
|
||||
ATOM 3773 C CG . GLU B . 223 ? 20.865 28.953 37.013 0.00 0 B
|
||||
ATOM 3776 O OE2 . GLU B . 223 ? 21.549 28.266 34.820 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 155.2499
|
||||
9 - Pocket volume (Monte Carlo) : 160.2332
|
||||
10 -Pocket volume (convex hull) : 11.3291
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 5.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,26 +37,27 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1405 C CD2 . PHE A . 189 ? 10.703 31.452 22.157 0.00 0 A
|
||||
ATOM 1435 O O . SER A . 193 ? 11.879 32.960 15.552 -3.21 0 A
|
||||
ATOM 1407 C CE2 . PHE A . 189 ? 11.966 31.656 22.739 0.00 0 A
|
||||
ATOM 996 O O . ARG A . 135 ? 13.454 28.096 20.320 -4.69 0 A
|
||||
ATOM 1436 C CB . SER A . 193 ? 9.997 34.149 17.982 0.00 0 A
|
||||
ATOM 1329 N N . ALA A . 180 ? 14.229 35.929 18.757 -1.09 0 A
|
||||
ATOM 1327 O OG1 . THR A . 179 ? 17.108 33.330 21.134 -2.14 0 A
|
||||
ATOM 1290 C CD . PRO A . 175 ? 18.295 29.738 22.438 0.00 0 A
|
||||
ATOM 1323 C CA . THR A . 179 ? 16.193 34.623 19.411 0.00 0 A
|
||||
ATOM 1437 O OG . SER A . 193 ? 9.317 33.077 18.605 0.00 0 A
|
||||
ATOM 1289 C CG . PRO A . 175 ? 18.737 29.443 21.033 0.00 0 A
|
||||
ATOM 1312 C CB . TRP A . 178 ? 18.807 31.481 17.128 0.00 0 A
|
||||
ATOM 1005 C CA . ASP A . 136 ? 14.988 26.627 18.681 0.00 0 A
|
||||
ATOM 1311 O O . TRP A . 178 ? 16.495 33.261 16.896 -2.14 0 A
|
||||
ATOM 1471 C CB . ALA A . 197 ? 14.926 31.065 14.885 0.00 0 A
|
||||
ATOM 1355 O OG . SER A . 183 ? 10.954 35.267 20.964 0.00 0 A
|
||||
ATOM 1012 N N . LEU A . 137 ? 14.970 26.942 16.300 0.00 0 A
|
||||
ATOM 1444 O OD1 . ASP A . 194 ? 10.115 28.834 16.531 0.00 0 A
|
||||
ATOM 995 C C . ARG A . 135 ? 12.856 27.406 19.519 0.00 0 A
|
||||
ATOM 994 C CA . ARG A . 135 ? 11.309 27.407 19.509 0.00 0 A
|
||||
ATOM 1328 C CG2 . THR A . 179 ? 15.235 34.657 21.794 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,49 +15,50 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 993 N N . ARG A . 135 ? 10.598 26.723 18.417 0.00 0 A
|
||||
ATOM 994 C CA . ARG A . 135 ? 11.309 27.407 19.509 0.00 0 A
|
||||
ATOM 995 C C . ARG A . 135 ? 12.856 27.406 19.519 0.00 0 A
|
||||
ATOM 996 O O . ARG A . 135 ? 13.454 28.096 20.320 -4.69 0 A
|
||||
ATOM 997 C CB . ARG A . 135 ? 10.850 26.919 20.881 0.00 0 A
|
||||
ATOM 1004 N N . ASP A . 136 ? 13.515 26.641 18.666 0.00 0 A
|
||||
ATOM 1005 C CA . ASP A . 136 ? 14.988 26.627 18.681 0.00 0 A
|
||||
ATOM 1006 C C . ASP A . 136 ? 15.413 26.185 17.291 0.00 0 A
|
||||
ATOM 1008 C CB . ASP A . 136 ? 15.490 25.673 19.755 0.00 0 A
|
||||
ATOM 1009 C CG . ASP A . 136 ? 16.996 25.759 19.996 0.00 0 A
|
||||
ATOM 1010 O OD1 . ASP A . 136 ? 17.712 26.739 19.639 0.00 0 A
|
||||
ATOM 1012 N N . LEU A . 137 ? 14.970 26.942 16.300 0.00 0 A
|
||||
ATOM 1014 C C . LEU A . 137 ? 16.652 27.030 14.689 0.00 0 A
|
||||
ATOM 1015 O O . LEU A . 137 ? 16.968 28.209 14.932 0.00 0 A
|
||||
ATOM 1280 C CD2 . PHE A . 174 ? 15.409 30.643 25.623 0.00 0 A
|
||||
ATOM 1287 O O . PRO A . 175 ? 19.472 32.424 20.666 0.00 0 A
|
||||
ATOM 1289 C CG . PRO A . 175 ? 18.737 29.443 21.033 0.00 0 A
|
||||
ATOM 1290 C CD . PRO A . 175 ? 18.295 29.738 22.438 0.00 0 A
|
||||
ATOM 1309 C CA . TRP A . 178 ? 18.854 33.025 17.137 0.00 0 A
|
||||
ATOM 1310 C C . TRP A . 178 ? 17.481 33.558 17.564 0.00 0 A
|
||||
ATOM 1311 O O . TRP A . 178 ? 16.495 33.261 16.896 -2.14 0 A
|
||||
ATOM 1312 C CB . TRP A . 178 ? 18.807 31.481 17.128 0.00 0 A
|
||||
ATOM 1322 N N . THR A . 179 ? 17.421 34.347 18.657 0.00 0 A
|
||||
ATOM 1323 C CA . THR A . 179 ? 16.193 34.623 19.411 0.00 0 A
|
||||
ATOM 1324 C C . THR A . 179 ? 15.545 35.958 19.044 0.00 0 A
|
||||
ATOM 1326 C CB . THR A . 179 ? 16.508 34.581 20.893 0.00 0 A
|
||||
ATOM 1327 O OG1 . THR A . 179 ? 17.108 33.330 21.134 -2.14 0 A
|
||||
ATOM 1328 C CG2 . THR A . 179 ? 15.235 34.657 21.794 0.00 0 A
|
||||
ATOM 1329 N N . ALA A . 180 ? 14.229 35.929 18.757 -1.09 0 A
|
||||
ATOM 1333 C CB . ALA A . 180 ? 12.155 36.812 17.751 0.00 0 A
|
||||
ATOM 1354 C CB . SER A . 183 ? 11.829 35.508 22.060 0.00 0 A
|
||||
ATOM 1355 O OG . SER A . 183 ? 10.954 35.267 20.964 0.00 0 A
|
||||
ATOM 1405 C CD2 . PHE A . 189 ? 10.703 31.452 22.157 0.00 0 A
|
||||
ATOM 1407 C CE2 . PHE A . 189 ? 11.966 31.656 22.739 0.00 0 A
|
||||
ATOM 1408 C CZ . PHE A . 189 ? 12.053 32.229 24.016 0.00 0 A
|
||||
ATOM 1433 C CA . SER A . 193 ? 9.893 34.090 16.472 0.00 0 A
|
||||
ATOM 1434 C C . SER A . 193 ? 10.658 32.899 15.802 0.00 0 A
|
||||
ATOM 1435 O O . SER A . 193 ? 11.879 32.960 15.552 -3.21 0 A
|
||||
ATOM 1436 C CB . SER A . 193 ? 9.997 34.149 17.982 0.00 0 A
|
||||
ATOM 1437 O OG . SER A . 193 ? 9.317 33.077 18.605 0.00 0 A
|
||||
ATOM 1438 N N . ASP A . 194 ? 9.907 31.853 15.450 0.00 0 A
|
||||
ATOM 1439 C CA . ASP A . 194 ? 10.435 30.800 14.622 0.00 0 A
|
||||
ATOM 1444 O OD1 . ASP A . 194 ? 10.115 28.834 16.531 0.00 0 A
|
||||
ATOM 1471 C CB . ALA A . 197 ? 14.926 31.065 14.885 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 292.3979
|
||||
9 - Pocket volume (Monte Carlo) : 293.7227
|
||||
10 -Pocket volume (convex hull) : 19.5893
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 1.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,24 +37,25 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3242 O OD2 . ASP B . 154 ? 14.601 55.095 40.376 -2.28 0 B
|
||||
ATOM 3271 O OG . SER B . 158 ? 19.353 51.914 34.201 -4.02 0 B
|
||||
ATOM 3255 C CA . GLY B . 156 ? 19.014 56.342 37.269 0.00 0 B
|
||||
ATOM 3241 O OD1 . ASP B . 154 ? 16.754 55.332 40.331 -1.07 0 B
|
||||
ATOM 3383 C CE2 . PHE B . 174 ? 15.221 45.900 34.664 0.00 0 B
|
||||
ATOM 3094 O O . ARG B . 135 ? 14.784 48.309 40.445 -7.50 0 B
|
||||
ATOM 3097 C CD . ARG B . 135 ? 10.822 49.558 37.921 0.00 0 B
|
||||
ATOM 3504 C CE2 . PHE B . 189 ? 12.691 45.021 38.263 0.00 0 B
|
||||
ATOM 3368 O O . LYS B . 173 ? 18.932 47.542 34.352 -3.62 0 B
|
||||
ATOM 3109 O OD2 . ASP B . 136 ? 19.063 51.084 39.753 -0.40 0 B
|
||||
ATOM 3258 N N . LEU B . 157 ? 20.869 54.873 37.697 0.00 0 B
|
||||
ATOM 3095 C CB . ARG B . 135 ? 12.276 49.729 39.764 0.00 0 B
|
||||
ATOM 3084 O O . HIS B . 134 ? 12.372 52.048 41.332 -1.07 0 B
|
||||
ATOM 3381 C CD2 . PHE B . 174 ? 16.430 45.506 35.243 0.00 0 B
|
||||
ATOM 3270 C CB . SER B . 158 ? 20.116 50.947 34.907 0.00 0 B
|
||||
ATOM 3326 C CE2 . TYR B . 166 ? 21.152 49.314 38.053 0.00 0 B
|
||||
ATOM 3391 C CD . PRO B . 175 ? 19.172 45.854 38.445 0.00 0 B
|
||||
ATOM 3106 C CB . ASP B . 136 ? 17.005 50.806 40.933 0.00 0 B
|
||||
ATOM 3107 C CG . ASP B . 136 ? 18.465 50.434 40.626 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,43 +15,44 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3084 O O . HIS B . 134 ? 12.372 52.048 41.332 -1.07 0 B
|
||||
ATOM 3092 C CA . ARG B . 135 ? 12.705 49.230 41.141 0.00 0 B
|
||||
ATOM 3093 C C . ARG B . 135 ? 14.235 49.115 41.170 0.00 0 B
|
||||
ATOM 3094 O O . ARG B . 135 ? 14.784 48.309 40.445 -7.50 0 B
|
||||
ATOM 3095 C CB . ARG B . 135 ? 12.276 49.729 39.764 0.00 0 B
|
||||
ATOM 3096 C CG . ARG B . 135 ? 10.987 49.132 39.313 0.00 0 B
|
||||
ATOM 3097 C CD . ARG B . 135 ? 10.822 49.558 37.921 0.00 0 B
|
||||
ATOM 3098 N NE . ARG B . 135 ? 9.837 48.697 37.316 -3.28 0 B
|
||||
ATOM 3099 C CZ . ARG B . 135 ? 9.680 48.564 36.008 0.00 0 B
|
||||
ATOM 3100 N NH1 . ARG B . 135 ? 10.479 49.242 35.166 0.00 0 B
|
||||
ATOM 3102 N N . ASP B . 136 ? 14.929 49.943 41.933 0.00 0 B
|
||||
ATOM 3103 C CA . ASP B . 136 ? 16.383 49.878 41.974 0.00 0 B
|
||||
ATOM 3106 C CB . ASP B . 136 ? 17.005 50.806 40.933 0.00 0 B
|
||||
ATOM 3107 C CG . ASP B . 136 ? 18.465 50.434 40.626 0.00 0 B
|
||||
ATOM 3108 O OD1 . ASP B . 136 ? 19.011 49.469 41.230 -2.14 0 B
|
||||
ATOM 3109 O OD2 . ASP B . 136 ? 19.063 51.084 39.753 -0.40 0 B
|
||||
ATOM 3240 C CG . ASP B . 154 ? 15.630 55.631 40.804 0.00 0 B
|
||||
ATOM 3241 O OD1 . ASP B . 154 ? 16.754 55.332 40.331 -1.07 0 B
|
||||
ATOM 3242 O OD2 . ASP B . 154 ? 14.601 55.095 40.376 -2.28 0 B
|
||||
ATOM 3254 N N . GLY B . 156 ? 19.098 56.710 38.688 0.00 0 B
|
||||
ATOM 3255 C CA . GLY B . 156 ? 19.014 56.342 37.269 0.00 0 B
|
||||
ATOM 3256 C C . GLY B . 156 ? 20.360 55.778 36.866 0.00 0 B
|
||||
ATOM 3258 N N . LEU B . 157 ? 20.869 54.873 37.697 0.00 0 B
|
||||
ATOM 3266 N N . SER B . 158 ? 21.413 52.688 36.129 0.00 0 B
|
||||
ATOM 3267 C CA . SER B . 158 ? 21.516 51.514 35.236 0.00 0 B
|
||||
ATOM 3270 C CB . SER B . 158 ? 20.116 50.947 34.907 0.00 0 B
|
||||
ATOM 3271 O OG . SER B . 158 ? 19.353 51.914 34.201 -4.02 0 B
|
||||
ATOM 3324 C CD2 . TYR B . 166 ? 21.644 48.614 37.025 0.00 0 B
|
||||
ATOM 3326 C CE2 . TYR B . 166 ? 21.152 49.314 38.053 0.00 0 B
|
||||
ATOM 3368 O O . LYS B . 173 ? 18.932 47.542 34.352 -3.62 0 B
|
||||
ATOM 3375 C CA . PHE B . 174 ? 19.360 45.109 35.564 0.00 0 B
|
||||
ATOM 3381 C CD2 . PHE B . 174 ? 16.430 45.506 35.243 0.00 0 B
|
||||
ATOM 3383 C CE2 . PHE B . 174 ? 15.221 45.900 34.664 0.00 0 B
|
||||
ATOM 3390 C CG . PRO B . 175 ? 19.698 46.334 39.774 0.00 0 B
|
||||
ATOM 3391 C CD . PRO B . 175 ? 19.172 45.854 38.445 0.00 0 B
|
||||
ATOM 3502 C CD2 . PHE B . 189 ? 11.410 45.318 38.790 0.00 0 B
|
||||
ATOM 3504 C CE2 . PHE B . 189 ? 12.691 45.021 38.263 0.00 0 B
|
||||
ATOM 3505 C CZ . PHE B . 189 ? 12.791 44.477 36.970 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 403.2792
|
||||
9 - Pocket volume (Monte Carlo) : 406.5184
|
||||
10 -Pocket volume (convex hull) : 39.2787
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 37.1163
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,37 +37,38 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7064 N N . VAL D . 111 ? 48.340 24.744 22.841 0.00 0 D
|
||||
ATOM 7069 C CG1 . VAL D . 111 ? 50.065 24.177 20.697 0.00 0 D
|
||||
ATOM 7068 C CB . VAL D . 111 ? 49.531 23.019 21.320 0.00 0 D
|
||||
ATOM 7063 C CB . ALA D . 110 ? 45.905 26.806 22.761 0.00 0 D
|
||||
ATOM 8096 C CG1 . VAL D . 241 ? 40.339 21.749 29.386 0.00 0 D
|
||||
ATOM 7780 O O . LEU D . 202 ? 42.550 24.062 33.744 0.00 0 D
|
||||
ATOM 7784 C CD2 . LEU D . 202 ? 42.820 19.922 32.429 0.00 0 D
|
||||
ATOM 7814 C CG2 . ILE D . 205 ? 46.612 24.182 31.921 0.00 0 D
|
||||
ATOM 7081 O O . LEU D . 113 ? 47.597 21.725 29.219 -1.07 0 D
|
||||
ATOM 7086 N N . LEU D . 114 ? 47.359 21.989 26.988 0.00 0 D
|
||||
ATOM 7087 C CA . LEU D . 114 ? 46.823 20.670 26.737 0.00 0 D
|
||||
ATOM 7080 C C . LEU D . 113 ? 47.767 22.386 28.183 0.00 0 D
|
||||
ATOM 7062 O O . ALA D . 110 ? 47.080 24.204 24.629 -3.21 0 D
|
||||
ATOM 7093 C CD2 . LEU D . 114 ? 45.275 20.097 23.190 0.00 0 D
|
||||
ATOM 8079 C CG . PRO D . 238 ? 40.497 24.257 24.472 0.00 0 D
|
||||
ATOM 7061 C C . ALA D . 110 ? 47.472 25.051 23.811 0.00 0 D
|
||||
ATOM 8080 C CD . PRO D . 238 ? 40.408 25.135 25.676 0.00 0 D
|
||||
ATOM 8067 O O . GLY D . 236 ? 40.728 28.470 25.473 -1.21 0 D
|
||||
ATOM 7060 C CA . ALA D . 110 ? 46.959 26.484 23.905 0.00 0 D
|
||||
ATOM 7084 C CD1 . LEU D . 113 ? 46.418 27.158 28.740 0.00 0 D
|
||||
ATOM 7817 C CA . ALA D . 206 ? 43.249 27.236 31.702 0.00 0 D
|
||||
ATOM 7819 O O . ALA D . 206 ? 43.166 29.530 31.087 -4.69 0 D
|
||||
ATOM 8069 C CA . CYS D . 237 ? 39.173 27.291 27.413 0.00 0 D
|
||||
ATOM 7118 C CB . ALA D . 117 ? 45.712 18.926 30.827 0.00 0 D
|
||||
ATOM 7820 C CB . ALA D . 206 ? 41.725 26.810 31.590 0.00 0 D
|
||||
ATOM 8073 S SG . CYS D . 237 ? 38.662 25.215 29.286 0.00 0 D
|
||||
ATOM 7816 N N . ALA D . 206 ? 43.950 26.440 32.723 0.00 0 D
|
||||
ATOM 7065 C CA . VAL D . 111 ? 48.863 23.360 22.717 0.00 0 D
|
||||
ATOM 7082 C CB . LEU D . 113 ? 47.325 24.825 28.299 0.00 0 D
|
||||
ATOM 8097 C CG2 . VAL D . 241 ? 40.590 21.066 26.854 0.00 0 D
|
||||
ATOM 7092 C CD1 . LEU D . 114 ? 44.050 19.857 25.449 0.00 0 D
|
||||
ATOM 8308 C CE1 . PHE D . 266 ? 42.431 17.800 28.875 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,55 +15,56 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7059 N N . ALA D . 110 ? 48.007 27.461 23.893 -1.09 0 D
|
||||
ATOM 7060 C CA . ALA D . 110 ? 46.959 26.484 23.905 0.00 0 D
|
||||
ATOM 7061 C C . ALA D . 110 ? 47.472 25.051 23.811 0.00 0 D
|
||||
ATOM 7062 O O . ALA D . 110 ? 47.080 24.204 24.629 -3.21 0 D
|
||||
ATOM 7063 C CB . ALA D . 110 ? 45.905 26.806 22.761 0.00 0 D
|
||||
ATOM 7064 N N . VAL D . 111 ? 48.340 24.744 22.841 0.00 0 D
|
||||
ATOM 7065 C CA . VAL D . 111 ? 48.863 23.360 22.717 0.00 0 D
|
||||
ATOM 7068 C CB . VAL D . 111 ? 49.531 23.019 21.320 0.00 0 D
|
||||
ATOM 7069 C CG1 . VAL D . 111 ? 50.065 24.177 20.697 0.00 0 D
|
||||
ATOM 7079 C CA . LEU D . 113 ? 48.430 23.739 28.221 0.00 0 D
|
||||
ATOM 7080 C C . LEU D . 113 ? 47.767 22.386 28.183 0.00 0 D
|
||||
ATOM 7081 O O . LEU D . 113 ? 47.597 21.725 29.219 -1.07 0 D
|
||||
ATOM 7082 C CB . LEU D . 113 ? 47.325 24.825 28.299 0.00 0 D
|
||||
ATOM 7083 C CG . LEU D . 113 ? 47.664 26.335 28.429 0.00 0 D
|
||||
ATOM 7084 C CD1 . LEU D . 113 ? 46.418 27.158 28.740 0.00 0 D
|
||||
ATOM 7086 N N . LEU D . 114 ? 47.359 21.989 26.988 0.00 0 D
|
||||
ATOM 7087 C CA . LEU D . 114 ? 46.823 20.670 26.737 0.00 0 D
|
||||
ATOM 7090 C CB . LEU D . 114 ? 46.375 20.660 25.286 0.00 0 D
|
||||
ATOM 7091 C CG . LEU D . 114 ? 45.386 19.662 24.699 0.00 0 D
|
||||
ATOM 7092 C CD1 . LEU D . 114 ? 44.050 19.857 25.449 0.00 0 D
|
||||
ATOM 7093 C CD2 . LEU D . 114 ? 45.275 20.097 23.190 0.00 0 D
|
||||
ATOM 7118 C CB . ALA D . 117 ? 45.712 18.926 30.827 0.00 0 D
|
||||
ATOM 7778 C CA . LEU D . 202 ? 42.652 21.867 34.762 0.00 0 D
|
||||
ATOM 7779 C C . LEU D . 202 ? 42.175 23.314 34.680 0.00 0 D
|
||||
ATOM 7780 O O . LEU D . 202 ? 42.550 24.062 33.744 0.00 0 D
|
||||
ATOM 7781 C CB . LEU D . 202 ? 41.521 21.052 34.137 0.00 0 D
|
||||
ATOM 7784 C CD2 . LEU D . 202 ? 42.820 19.922 32.429 0.00 0 D
|
||||
ATOM 7810 C C . ILE D . 205 ? 45.268 26.571 32.956 0.00 0 D
|
||||
ATOM 7812 C CB . ILE D . 205 ? 46.098 24.078 33.335 0.00 0 D
|
||||
ATOM 7814 C CG2 . ILE D . 205 ? 46.612 24.182 31.921 0.00 0 D
|
||||
ATOM 7816 N N . ALA D . 206 ? 43.950 26.440 32.723 0.00 0 D
|
||||
ATOM 7817 C CA . ALA D . 206 ? 43.249 27.236 31.702 0.00 0 D
|
||||
ATOM 7818 C C . ALA D . 206 ? 43.351 28.736 31.982 0.00 0 D
|
||||
ATOM 7819 O O . ALA D . 206 ? 43.166 29.530 31.087 -4.69 0 D
|
||||
ATOM 7820 C CB . ALA D . 206 ? 41.725 26.810 31.590 0.00 0 D
|
||||
ATOM 8066 C C . GLY D . 236 ? 39.903 29.189 26.105 0.00 0 D
|
||||
ATOM 8067 O O . GLY D . 236 ? 40.728 28.470 25.473 -1.21 0 D
|
||||
ATOM 8068 N N . CYS D . 237 ? 39.113 28.714 27.084 0.00 0 D
|
||||
ATOM 8069 C CA . CYS D . 237 ? 39.173 27.291 27.413 0.00 0 D
|
||||
ATOM 8072 C CB . CYS D . 237 ? 38.727 27.002 28.857 0.00 0 D
|
||||
ATOM 8073 S SG . CYS D . 237 ? 38.662 25.215 29.286 0.00 0 D
|
||||
ATOM 8074 N N . PRO D . 238 ? 38.989 25.529 25.691 0.00 0 D
|
||||
ATOM 8079 C CG . PRO D . 238 ? 40.497 24.257 24.472 0.00 0 D
|
||||
ATOM 8080 C CD . PRO D . 238 ? 40.408 25.135 25.676 0.00 0 D
|
||||
ATOM 8095 C CB . VAL D . 241 ? 39.605 21.580 27.947 0.00 0 D
|
||||
ATOM 8096 C CG1 . VAL D . 241 ? 40.339 21.749 29.386 0.00 0 D
|
||||
ATOM 8097 C CG2 . VAL D . 241 ? 40.590 21.066 26.854 0.00 0 D
|
||||
ATOM 8306 C CD1 . PHE D . 266 ? 43.156 16.946 28.042 0.00 0 D
|
||||
ATOM 8308 C CE1 . PHE D . 266 ? 42.431 17.800 28.875 0.00 0 D
|
||||
ATOM 8310 C CZ . PHE D . 266 ? 42.081 17.395 30.126 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 155.2399
|
||||
9 - Pocket volume (Monte Carlo) : 157.1661
|
||||
10 -Pocket volume (convex hull) : 1.4197
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 0.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,18 +37,19 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3238 O O . ASP B . 154 ? 17.212 58.730 41.018 -2.14 0 B
|
||||
ATOM 3240 C CG . ASP B . 154 ? 15.630 55.631 40.804 0.00 0 B
|
||||
ATOM 3255 C CA . GLY B . 156 ? 19.014 56.342 37.269 0.00 0 B
|
||||
ATOM 3241 O OD1 . ASP B . 154 ? 16.754 55.332 40.331 -1.07 0 B
|
||||
ATOM 2491 O OE1 . GLU B . 59 ? 14.831 61.607 36.581 0.00 0 B
|
||||
ATOM 3242 O OD2 . ASP B . 154 ? 14.601 55.095 40.376 -2.28 0 B
|
||||
ATOM 2492 O OE2 . GLU B . 59 ? 15.137 61.777 38.754 -1.07 0 B
|
||||
ATOM 2389 N NZ . LYS B . 44 ? 17.801 61.554 36.438 -1.51 0 B
|
||||
ATOM 3254 N N . GLY B . 156 ? 19.098 56.710 38.688 0.00 0 B
|
||||
ATOM 2489 C CG . GLU B . 59 ? 12.912 61.584 38.000 0.00 0 B
|
||||
ATOM 2490 C CD . GLU B . 59 ? 14.404 61.663 37.759 0.00 0 B
|
||||
ATOM 3239 C CB . ASP B . 154 ? 15.520 56.620 41.941 0.00 0 B
|
||||
ATOM 2488 C CB . GLU B . 59 ? 12.087 61.638 36.697 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,23 +15,24 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2389 N NZ . LYS B . 44 ? 17.801 61.554 36.438 -1.51 0 B
|
||||
ATOM 2454 O O . GLU B . 55 ? 11.608 61.345 33.284 -1.88 0 B
|
||||
ATOM 2485 C CA . GLU B . 59 ? 10.598 61.833 36.936 0.00 0 B
|
||||
ATOM 2488 C CB . GLU B . 59 ? 12.087 61.638 36.697 0.00 0 B
|
||||
ATOM 2489 C CG . GLU B . 59 ? 12.912 61.584 38.000 0.00 0 B
|
||||
ATOM 2490 C CD . GLU B . 59 ? 14.404 61.663 37.759 0.00 0 B
|
||||
ATOM 2491 O OE1 . GLU B . 59 ? 14.831 61.607 36.581 0.00 0 B
|
||||
ATOM 2492 O OE2 . GLU B . 59 ? 15.137 61.777 38.754 -1.07 0 B
|
||||
ATOM 3237 C C . ASP B . 154 ? 17.708 57.721 41.604 0.00 0 B
|
||||
ATOM 3238 O O . ASP B . 154 ? 17.212 58.730 41.018 -2.14 0 B
|
||||
ATOM 3239 C CB . ASP B . 154 ? 15.520 56.620 41.941 0.00 0 B
|
||||
ATOM 3240 C CG . ASP B . 154 ? 15.630 55.631 40.804 0.00 0 B
|
||||
ATOM 3241 O OD1 . ASP B . 154 ? 16.754 55.332 40.331 -1.07 0 B
|
||||
ATOM 3242 O OD2 . ASP B . 154 ? 14.601 55.095 40.376 -2.28 0 B
|
||||
ATOM 3245 C C . PHE B . 155 ? 19.859 57.712 39.087 0.00 0 B
|
||||
ATOM 3246 O O . PHE B . 155 ? 20.558 58.316 38.318 -3.21 0 B
|
||||
ATOM 3254 N N . GLY B . 156 ? 19.098 56.710 38.688 0.00 0 B
|
||||
ATOM 3255 C CA . GLY B . 156 ? 19.014 56.342 37.269 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 221.5000
|
||||
9 - Pocket volume (Monte Carlo) : 223.1380
|
||||
10 -Pocket volume (convex hull) : 14.5929
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 33.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,30 +37,31 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3639 C CA . ALA B . 206 ? 25.485 44.511 57.685 0.00 0 B
|
||||
ATOM 2914 C CD1 . LEU B . 113 ? 26.128 47.415 60.882 0.00 0 B
|
||||
ATOM 3642 C CB . ALA B . 206 ? 24.633 43.235 57.872 0.00 0 B
|
||||
ATOM 3641 O O . ALA B . 206 ? 27.664 43.745 58.449 -4.29 0 B
|
||||
ATOM 2922 C CD1 . LEU B . 114 ? 18.369 46.670 63.743 0.00 0 B
|
||||
ATOM 3902 C CD . PRO B . 238 ? 22.462 42.067 63.671 0.00 0 B
|
||||
ATOM 2892 O O . ALA B . 110 ? 23.079 48.277 64.744 -3.21 0 B
|
||||
ATOM 3901 C CG . PRO B . 238 ? 21.818 42.336 65.023 0.00 0 B
|
||||
ATOM 3919 C CG2 . VAL B . 241 ? 18.754 43.171 62.407 0.00 0 B
|
||||
ATOM 2890 C CA . ALA B . 110 ? 25.351 47.954 65.540 0.00 0 B
|
||||
ATOM 3918 C CG1 . VAL B . 241 ? 19.352 42.826 59.944 0.00 0 B
|
||||
ATOM 3895 S SG . CYS B . 237 ? 22.468 40.332 60.148 0.00 0 B
|
||||
ATOM 2893 C CB . ALA B . 110 ? 25.301 47.008 66.740 0.00 0 B
|
||||
ATOM 2916 N N . LEU B . 114 ? 21.229 49.545 62.399 -2.19 0 B
|
||||
ATOM 3889 O O . GLY B . 236 ? 25.751 41.531 64.057 0.00 0 B
|
||||
ATOM 2912 C CB . LEU B . 113 ? 24.074 48.764 61.348 0.00 0 B
|
||||
ATOM 2917 C CA . LEU B . 114 ? 19.825 49.298 62.629 0.00 0 B
|
||||
ATOM 4130 C CE1 . PHE B . 266 ? 16.326 46.124 60.459 0.00 0 B
|
||||
ATOM 2948 C CB . ALA B . 117 ? 17.953 48.663 58.385 0.00 0 B
|
||||
ATOM 2910 C C . LEU B . 113 ? 21.785 49.807 61.241 0.00 0 B
|
||||
ATOM 3891 C CA . CYS B . 237 ? 24.487 40.444 62.093 0.00 0 B
|
||||
ATOM 2911 O O . LEU B . 113 ? 21.152 49.905 60.239 0.00 0 B
|
||||
ATOM 3636 C CG2 . ILE B . 205 ? 23.388 48.453 57.534 0.00 0 B
|
||||
ATOM 3602 O O . LEU B . 202 ? 22.353 44.476 55.620 -1.07 0 B
|
||||
ATOM 3606 C CD2 . LEU B . 202 ? 18.004 45.680 56.609 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,52 +15,53 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2889 N N . ALA B . 110 ? 26.627 48.705 65.568 -4.79 0 B
|
||||
ATOM 2890 C CA . ALA B . 110 ? 25.351 47.954 65.540 0.00 0 B
|
||||
ATOM 2891 C C . ALA B . 110 ? 24.009 48.706 65.482 0.00 0 B
|
||||
ATOM 2892 O O . ALA B . 110 ? 23.079 48.277 64.744 -3.21 0 B
|
||||
ATOM 2893 C CB . ALA B . 110 ? 25.301 47.008 66.740 0.00 0 B
|
||||
ATOM 2909 C CA . LEU B . 113 ? 23.279 50.062 61.281 0.00 0 B
|
||||
ATOM 2910 C C . LEU B . 113 ? 21.785 49.807 61.241 0.00 0 B
|
||||
ATOM 2911 O O . LEU B . 113 ? 21.152 49.905 60.239 0.00 0 B
|
||||
ATOM 2912 C CB . LEU B . 113 ? 24.074 48.764 61.348 0.00 0 B
|
||||
ATOM 2913 C CG . LEU B . 113 ? 25.603 48.823 61.065 0.00 0 B
|
||||
ATOM 2914 C CD1 . LEU B . 113 ? 26.128 47.415 60.882 0.00 0 B
|
||||
ATOM 2916 N N . LEU B . 114 ? 21.229 49.545 62.399 -2.19 0 B
|
||||
ATOM 2917 C CA . LEU B . 114 ? 19.825 49.298 62.629 0.00 0 B
|
||||
ATOM 2920 C CB . LEU B . 114 ? 19.727 48.806 64.061 0.00 0 B
|
||||
ATOM 2921 C CG . LEU B . 114 ? 18.632 47.903 64.623 0.00 0 B
|
||||
ATOM 2922 C CD1 . LEU B . 114 ? 18.369 46.670 63.743 0.00 0 B
|
||||
ATOM 2923 C CD2 . LEU B . 114 ? 19.208 47.511 65.968 0.00 0 B
|
||||
ATOM 2948 C CB . ALA B . 117 ? 17.953 48.663 58.385 0.00 0 B
|
||||
ATOM 3600 C CA . LEU B . 202 ? 20.271 44.948 54.579 0.00 0 B
|
||||
ATOM 3601 C C . LEU B . 202 ? 21.600 44.222 54.708 0.00 0 B
|
||||
ATOM 3602 O O . LEU B . 202 ? 22.353 44.476 55.620 -1.07 0 B
|
||||
ATOM 3603 C CB . LEU B . 202 ? 19.212 44.020 55.190 0.00 0 B
|
||||
ATOM 3604 C CG . LEU B . 202 ? 17.876 44.597 55.580 0.00 0 B
|
||||
ATOM 3606 C CD2 . LEU B . 202 ? 18.004 45.680 56.609 0.00 0 B
|
||||
ATOM 3632 C C . ILE B . 205 ? 25.327 46.616 56.447 0.00 0 B
|
||||
ATOM 3634 C CB . ILE B . 205 ? 23.228 47.890 56.077 0.00 0 B
|
||||
ATOM 3636 C CG2 . ILE B . 205 ? 23.388 48.453 57.534 0.00 0 B
|
||||
ATOM 3638 N N . ALA B . 206 ? 24.907 45.366 56.637 0.00 0 B
|
||||
ATOM 3639 C CA . ALA B . 206 ? 25.485 44.511 57.685 0.00 0 B
|
||||
ATOM 3640 C C . ALA B . 206 ? 26.979 44.157 57.488 0.00 0 B
|
||||
ATOM 3641 O O . ALA B . 206 ? 27.664 43.745 58.449 -4.29 0 B
|
||||
ATOM 3642 C CB . ALA B . 206 ? 24.633 43.235 57.872 0.00 0 B
|
||||
ATOM 3888 C C . GLY B . 236 ? 26.369 40.695 63.407 0.00 0 B
|
||||
ATOM 3889 O O . GLY B . 236 ? 25.751 41.531 64.057 0.00 0 B
|
||||
ATOM 3890 N N . CYS B . 237 ? 25.765 39.993 62.462 0.00 0 B
|
||||
ATOM 3891 C CA . CYS B . 237 ? 24.487 40.444 62.093 0.00 0 B
|
||||
ATOM 3894 C CB . CYS B . 237 ? 24.207 40.164 60.619 0.00 0 B
|
||||
ATOM 3895 S SG . CYS B . 237 ? 22.468 40.332 60.148 0.00 0 B
|
||||
ATOM 3896 N N . PRO B . 238 ? 22.623 40.597 63.684 0.00 0 B
|
||||
ATOM 3901 C CG . PRO B . 238 ? 21.818 42.336 65.023 0.00 0 B
|
||||
ATOM 3902 C CD . PRO B . 238 ? 22.462 42.067 63.671 0.00 0 B
|
||||
ATOM 3917 C CB . VAL B . 241 ? 19.067 42.132 61.337 0.00 0 B
|
||||
ATOM 3918 C CG1 . VAL B . 241 ? 19.352 42.826 59.944 0.00 0 B
|
||||
ATOM 3919 C CG2 . VAL B . 241 ? 18.754 43.171 62.407 0.00 0 B
|
||||
ATOM 4128 C CD1 . PHE B . 266 ? 15.519 46.953 61.239 0.00 0 B
|
||||
ATOM 4130 C CE1 . PHE B . 266 ? 16.326 46.124 60.459 0.00 0 B
|
||||
ATOM 4132 C CZ . PHE B . 266 ? 15.850 45.610 59.310 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 380.3267
|
||||
9 - Pocket volume (Monte Carlo) : 373.4439
|
||||
10 -Pocket volume (convex hull) : 34.1542
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 6.5000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,26 +37,27 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7853 C CA . SER D . 211 ? 42.974 31.063 42.423 0.00 0 D
|
||||
ATOM 7600 C CH2 . TRP D . 178 ? 43.960 26.363 45.206 0.00 0 D
|
||||
ATOM 7847 O O . MET D . 210 ? 44.036 29.741 40.141 -1.07 0 D
|
||||
ATOM 7857 O OG . SER D . 211 ? 44.316 32.109 43.942 0.00 0 D
|
||||
ATOM 7598 C CZ2 . TRP D . 178 ? 44.202 25.607 44.069 0.00 0 D
|
||||
ATOM 7864 C CD . PRO D . 212 ? 41.974 28.366 43.102 0.00 0 D
|
||||
ATOM 7302 C CB . ARG D . 140 ? 50.864 24.591 44.728 0.00 0 D
|
||||
ATOM 6415 N NE2 . GLN D . 25 ? 56.420 27.531 45.718 -0.42 0 D
|
||||
ATOM 6936 N ND2 . ASN D . 95 ? 54.321 26.577 41.672 0.00 0 D
|
||||
ATOM 6952 C CD2 . LEU D . 97 ? 49.815 28.277 43.031 0.00 0 D
|
||||
ATOM 7493 O OG1 . THR D . 165 ? 46.860 28.337 49.111 -0.95 0 D
|
||||
ATOM 7307 N NH1 . ARG D . 140 ? 46.275 24.168 46.062 0.00 0 D
|
||||
ATOM 7304 C CD . ARG D . 140 ? 49.165 24.333 46.741 0.00 0 D
|
||||
ATOM 7468 C CE . MET D . 161 ? 51.743 26.507 49.224 0.00 0 D
|
||||
ATOM 6959 O OD1 . ASP D . 98 ? 54.141 30.867 42.252 -4.02 0 D
|
||||
ATOM 7806 O OE1 . GLU D . 204 ? 46.278 25.826 41.102 -2.14 0 D
|
||||
ATOM 6960 O OD2 . ASP D . 98 ? 55.820 29.536 42.600 -2.55 0 D
|
||||
ATOM 6991 N NH2 . ARG D . 101 ? 47.806 31.880 42.344 -2.61 0 D
|
||||
ATOM 6951 C CD1 . LEU D . 97 ? 48.963 28.362 40.622 0.00 0 D
|
||||
ATOM 6990 N NH1 . ARG D . 101 ? 49.983 32.573 42.931 -3.70 0 D
|
||||
ATOM 7467 S SD . MET D . 161 ? 50.163 27.152 49.858 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,50 +15,51 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6412 C CG . GLN D . 25 ? 57.187 27.871 48.035 0.00 0 D
|
||||
ATOM 6413 C CD . GLN D . 25 ? 57.407 27.989 46.515 0.00 0 D
|
||||
ATOM 6415 N NE2 . GLN D . 25 ? 56.420 27.531 45.718 -0.42 0 D
|
||||
ATOM 6934 C CG . ASN D . 95 ? 55.423 26.157 42.216 0.00 0 D
|
||||
ATOM 6935 O OD1 . ASN D . 95 ? 56.159 26.889 42.866 -2.14 0 D
|
||||
ATOM 6936 N ND2 . ASN D . 95 ? 54.321 26.577 41.672 0.00 0 D
|
||||
ATOM 6949 C CB . LEU D . 97 ? 51.235 27.362 41.089 0.00 0 D
|
||||
ATOM 6950 C CG . LEU D . 97 ? 50.200 28.423 41.537 0.00 0 D
|
||||
ATOM 6951 C CD1 . LEU D . 97 ? 48.963 28.362 40.622 0.00 0 D
|
||||
ATOM 6952 C CD2 . LEU D . 97 ? 49.815 28.277 43.031 0.00 0 D
|
||||
ATOM 6958 C CG . ASP D . 98 ? 55.143 30.209 41.861 0.00 0 D
|
||||
ATOM 6959 O OD1 . ASP D . 98 ? 54.141 30.867 42.252 -4.02 0 D
|
||||
ATOM 6960 O OD2 . ASP D . 98 ? 55.820 29.536 42.600 -2.55 0 D
|
||||
ATOM 6989 C CZ . ARG D . 101 ? 49.039 32.250 41.984 0.00 0 D
|
||||
ATOM 6990 N NH1 . ARG D . 101 ? 49.983 32.573 42.931 -3.70 0 D
|
||||
ATOM 6991 N NH2 . ARG D . 101 ? 47.806 31.880 42.344 -2.61 0 D
|
||||
ATOM 7299 C CA . ARG D . 140 ? 51.455 23.903 43.460 0.00 0 D
|
||||
ATOM 7302 C CB . ARG D . 140 ? 50.864 24.591 44.728 0.00 0 D
|
||||
ATOM 7303 C CG . ARG D . 140 ? 49.872 23.765 45.486 0.00 0 D
|
||||
ATOM 7304 C CD . ARG D . 140 ? 49.165 24.333 46.741 0.00 0 D
|
||||
ATOM 7305 N NE . ARG D . 140 ? 48.155 23.363 47.248 0.00 0 D
|
||||
ATOM 7306 C CZ . ARG D . 140 ? 46.851 23.301 46.920 0.00 0 D
|
||||
ATOM 7307 N NH1 . ARG D . 140 ? 46.275 24.168 46.062 0.00 0 D
|
||||
ATOM 7466 C CG . MET D . 161 ? 50.568 27.737 51.524 0.00 0 D
|
||||
ATOM 7467 S SD . MET D . 161 ? 50.163 27.152 49.858 0.00 0 D
|
||||
ATOM 7468 C CE . MET D . 161 ? 51.743 26.507 49.224 0.00 0 D
|
||||
ATOM 7486 O OD1 . ASP D . 164 ? 44.010 31.506 50.068 0.00 0 D
|
||||
ATOM 7492 C CB . THR D . 165 ? 46.378 27.253 49.907 0.00 0 D
|
||||
ATOM 7493 O OG1 . THR D . 165 ? 46.860 28.337 49.111 -0.95 0 D
|
||||
ATOM 7494 C CG2 . THR D . 165 ? 46.295 26.043 49.013 0.00 0 D
|
||||
ATOM 7598 C CZ2 . TRP D . 178 ? 44.202 25.607 44.069 0.00 0 D
|
||||
ATOM 7599 C CZ3 . TRP D . 178 ? 43.261 25.813 46.311 0.00 0 D
|
||||
ATOM 7600 C CH2 . TRP D . 178 ? 43.960 26.363 45.206 0.00 0 D
|
||||
ATOM 7805 C CD . GLU D . 204 ? 45.509 25.019 40.553 0.00 0 D
|
||||
ATOM 7806 O OE1 . GLU D . 204 ? 46.278 25.826 41.102 -2.14 0 D
|
||||
ATOM 7843 O O . GLY D . 209 ? 46.861 31.370 39.639 -1.07 0 D
|
||||
ATOM 7846 C C . MET D . 210 ? 43.952 30.964 40.187 0.00 0 D
|
||||
ATOM 7847 O O . MET D . 210 ? 44.036 29.741 40.141 -1.07 0 D
|
||||
ATOM 7852 N N . SER D . 211 ? 43.574 31.652 41.258 -1.51 0 D
|
||||
ATOM 7853 C CA . SER D . 211 ? 42.974 31.063 42.423 0.00 0 D
|
||||
ATOM 7854 C C . SER D . 211 ? 41.591 30.664 42.075 0.00 0 D
|
||||
ATOM 7856 C CB . SER D . 211 ? 42.985 32.055 43.579 0.00 0 D
|
||||
ATOM 7857 O OG . SER D . 211 ? 44.316 32.109 43.942 0.00 0 D
|
||||
ATOM 7858 N N . PRO D . 212 ? 41.244 29.428 42.388 0.00 0 D
|
||||
ATOM 7864 C CD . PRO D . 212 ? 41.974 28.366 43.102 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 17:
|
||||
6 - Hydrophobicity Score : 12.0000
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 4.0000
|
||||
9 - Pocket volume (Monte Carlo) : 154.0510
|
||||
9 - Pocket volume (Monte Carlo) : 154.3036
|
||||
10 -Pocket volume (convex hull) : 5.2942
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 0.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,20 +37,21 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3171 O O . GLY B . 145 ? 24.279 62.076 57.870 0.00 0 B
|
||||
ATOM 2751 C CE1 . TYR B . 93 ? 27.916 64.065 57.675 0.00 0 B
|
||||
ATOM 3181 N N . ASN B . 147 ? 24.353 63.017 61.460 -3.03 0 B
|
||||
ATOM 3189 N N . HIS B . 148 ? 23.808 60.293 60.791 0.00 0 B
|
||||
ATOM 2872 O OE1 . GLU B . 107 ? 31.484 58.761 62.681 -0.95 0 B
|
||||
ATOM 2752 C CE2 . TYR B . 93 ? 30.166 63.254 57.309 0.00 0 B
|
||||
ATOM 2873 O OE2 . GLU B . 107 ? 29.348 59.201 62.656 -7.90 0 B
|
||||
ATOM 2754 O OH . TYR B . 93 ? 29.703 64.823 59.044 0.00 0 B
|
||||
ATOM 2753 C CZ . TYR B . 93 ? 29.259 64.044 58.017 0.00 0 B
|
||||
ATOM 2837 N N . ASN B . 104 ? 33.994 55.404 60.098 -1.09 0 B
|
||||
ATOM 2835 C CB . CYS B . 103 ? 31.652 54.686 58.227 0.00 0 B
|
||||
ATOM 2832 C CA . CYS B . 103 ? 33.088 55.081 57.860 0.00 0 B
|
||||
ATOM 3198 N NE2 . HIS B . 148 ? 27.061 57.958 62.310 0.00 0 B
|
||||
ATOM 2802 O OH . TYR B . 99 ? 28.273 57.952 59.075 -7.50 0 B
|
||||
ATOM 2799 C CE1 . TYR B . 99 ? 29.022 58.408 56.848 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,39 +15,40 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2748 C CG . TYR B . 93 ? 28.347 62.433 55.906 0.00 0 B
|
||||
ATOM 2749 C CD1 . TYR B . 93 ? 27.464 63.247 56.634 0.00 0 B
|
||||
ATOM 2750 C CD2 . TYR B . 93 ? 29.699 62.458 56.235 0.00 0 B
|
||||
ATOM 2751 C CE1 . TYR B . 93 ? 27.916 64.065 57.675 0.00 0 B
|
||||
ATOM 2752 C CE2 . TYR B . 93 ? 30.166 63.254 57.309 0.00 0 B
|
||||
ATOM 2753 C CZ . TYR B . 93 ? 29.259 64.044 58.017 0.00 0 B
|
||||
ATOM 2754 O OH . TYR B . 93 ? 29.703 64.823 59.044 0.00 0 B
|
||||
ATOM 2797 C CD1 . TYR B . 99 ? 29.075 58.066 55.512 0.00 0 B
|
||||
ATOM 2799 C CE1 . TYR B . 99 ? 29.022 58.408 56.848 0.00 0 B
|
||||
ATOM 2801 C CZ . TYR B . 99 ? 28.332 57.583 57.750 0.00 0 B
|
||||
ATOM 2802 O OH . TYR B . 99 ? 28.273 57.952 59.075 -7.50 0 B
|
||||
ATOM 2832 C CA . CYS B . 103 ? 33.088 55.081 57.860 0.00 0 B
|
||||
ATOM 2833 C C . CYS B . 103 ? 34.047 54.644 59.003 0.00 0 B
|
||||
ATOM 2835 C CB . CYS B . 103 ? 31.652 54.686 58.227 0.00 0 B
|
||||
ATOM 2837 N N . ASN B . 104 ? 33.994 55.404 60.098 -1.09 0 B
|
||||
ATOM 2841 C CB . ASN B . 104 ? 34.555 56.312 62.312 0.00 0 B
|
||||
ATOM 2871 C CD . GLU B . 107 ? 30.339 58.618 63.162 0.00 0 B
|
||||
ATOM 2872 O OE1 . GLU B . 107 ? 31.484 58.761 62.681 -0.95 0 B
|
||||
ATOM 2873 O OE2 . GLU B . 107 ? 29.348 59.201 62.656 -7.90 0 B
|
||||
ATOM 2880 C CG2 . VAL B . 108 ? 29.169 55.016 60.859 0.00 0 B
|
||||
ATOM 3170 C C . GLY B . 145 ? 23.940 63.150 57.410 0.00 0 B
|
||||
ATOM 3171 O O . GLY B . 145 ? 24.279 62.076 57.870 0.00 0 B
|
||||
ATOM 3173 C CA . GLU B . 146 ? 24.527 64.377 59.465 0.00 0 B
|
||||
ATOM 3174 C C . GLU B . 146 ? 23.693 63.539 60.431 0.00 0 B
|
||||
ATOM 3181 N N . ASN B . 147 ? 24.353 63.017 61.460 -3.03 0 B
|
||||
ATOM 3182 C CA . ASN B . 147 ? 23.727 62.121 62.392 0.00 0 B
|
||||
ATOM 3183 C C . ASN B . 147 ? 23.179 60.827 61.846 0.00 0 B
|
||||
ATOM 3189 N N . HIS B . 148 ? 23.808 60.293 60.791 0.00 0 B
|
||||
ATOM 3190 C CA . HIS B . 148 ? 23.386 59.007 60.237 0.00 0 B
|
||||
ATOM 3194 C CG . HIS B . 148 ? 24.910 57.903 61.905 0.00 0 B
|
||||
ATOM 3195 N ND1 . HIS B . 148 ? 25.150 58.412 63.173 0.00 0 B
|
||||
ATOM 3196 C CD2 . HIS B . 148 ? 26.118 57.632 61.362 0.00 0 B
|
||||
ATOM 3197 C CE1 . HIS B . 148 ? 26.449 58.390 63.404 0.00 0 B
|
||||
ATOM 3198 N NE2 . HIS B . 148 ? 27.061 57.958 62.310 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 282.0984
|
||||
9 - Pocket volume (Monte Carlo) : 282.9662
|
||||
10 -Pocket volume (convex hull) : 22.1820
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 17.8947
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,28 +37,29 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1359 O O . LEU A . 184 ? 14.349 39.319 26.613 -1.07 0 A
|
||||
ATOM 3348 C CD2 . HIS B . 169 ? 16.267 39.878 30.268 0.00 0 B
|
||||
ATOM 1363 C CD2 . LEU A . 184 ? 17.375 37.076 23.709 0.00 0 A
|
||||
ATOM 3351 N N . ALA B . 170 ? 17.691 42.856 27.354 -6.98 0 B
|
||||
ATOM 3340 C CB . ALA B . 168 ? 22.786 43.694 28.595 0.00 0 B
|
||||
ATOM 1640 O O . SER A . 219 ? 23.891 43.579 25.385 -1.07 0 A
|
||||
ATOM 1638 C CA . SER A . 219 ? 25.023 41.475 25.807 0.00 0 A
|
||||
ATOM 1632 O O . LEU A . 218 ? 23.990 39.840 23.886 0.00 0 A
|
||||
ATOM 3339 O O . ALA B . 168 ? 21.154 41.582 30.397 0.00 0 B
|
||||
ATOM 3338 C C . ALA B . 168 ? 20.955 42.763 30.104 0.00 0 B
|
||||
ATOM 1298 C CD1 . ILE A . 176 ? 20.379 35.378 24.896 0.00 0 A
|
||||
ATOM 1238 O O . ALA A . 168 ? 20.773 34.081 30.515 0.00 0 A
|
||||
ATOM 1279 C CD1 . PHE A . 174 ? 15.732 32.610 26.953 0.00 0 A
|
||||
ATOM 1244 C CB . HIS A . 169 ? 17.333 33.968 29.971 0.00 0 A
|
||||
ATOM 3342 C CA . HIS B . 169 ? 18.586 42.470 29.578 0.00 0 B
|
||||
ATOM 1297 C CG2 . ILE A . 176 ? 21.592 37.080 22.335 0.00 0 A
|
||||
ATOM 1663 C CB . TYR A . 222 ? 18.792 43.075 23.036 0.00 0 A
|
||||
ATOM 1659 N N . TYR A . 222 ? 20.759 42.581 21.578 -1.09 0 A
|
||||
ATOM 1362 C CD1 . LEU A . 184 ? 17.407 38.949 21.882 0.00 0 A
|
||||
ATOM 1247 C CD2 . HIS A . 169 ? 15.907 36.141 30.193 0.00 0 A
|
||||
ATOM 1357 C CA . LEU A . 184 ? 14.567 38.323 24.463 0.00 0 A
|
||||
ATOM 1353 O O . SER A . 183 ? 12.402 36.556 25.117 0.00 0 A
|
||||
ATOM 1360 C CB . LEU A . 184 ? 15.704 39.018 23.710 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,60 +15,61 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1237 C C . ALA A . 168 ? 20.392 32.949 30.818 0.00 0 A
|
||||
ATOM 1238 O O . ALA A . 168 ? 20.773 34.081 30.515 0.00 0 A
|
||||
ATOM 1241 C CA . HIS A . 169 ? 18.086 33.603 31.255 0.00 0 A
|
||||
ATOM 1244 C CB . HIS A . 169 ? 17.333 33.968 29.971 0.00 0 A
|
||||
ATOM 1245 C CG . HIS A . 169 ? 16.104 34.797 30.229 0.00 0 A
|
||||
ATOM 1246 N ND1 . HIS A . 169 ? 14.891 34.244 30.609 0.00 0 A
|
||||
ATOM 1247 C CD2 . HIS A . 169 ? 15.907 36.141 30.193 0.00 0 A
|
||||
ATOM 1248 C CE1 . HIS A . 169 ? 14.000 35.208 30.775 0.00 0 A
|
||||
ATOM 1249 N NE2 . HIS A . 169 ? 14.590 36.367 30.529 0.00 0 A
|
||||
ATOM 1277 C CB . PHE A . 174 ? 17.509 31.996 25.288 0.00 0 A
|
||||
ATOM 1278 C CG . PHE A . 174 ? 16.182 31.763 25.962 0.00 0 A
|
||||
ATOM 1279 C CD1 . PHE A . 174 ? 15.732 32.610 26.953 0.00 0 A
|
||||
ATOM 1281 C CE1 . PHE A . 174 ? 14.531 32.366 27.594 0.00 0 A
|
||||
ATOM 1295 C CB . ILE A . 176 ? 21.717 35.588 22.696 0.00 0 A
|
||||
ATOM 1296 C CG1 . ILE A . 176 ? 21.726 35.377 24.235 0.00 0 A
|
||||
ATOM 1297 C CG2 . ILE A . 176 ? 21.592 37.080 22.335 0.00 0 A
|
||||
ATOM 1298 C CD1 . ILE A . 176 ? 20.379 35.378 24.896 0.00 0 A
|
||||
ATOM 1352 C C . SER A . 183 ? 12.496 37.011 23.965 0.00 0 A
|
||||
ATOM 1353 O O . SER A . 183 ? 12.402 36.556 25.117 0.00 0 A
|
||||
ATOM 1356 N N . LEU A . 184 ? 13.536 37.768 23.548 0.00 0 A
|
||||
ATOM 1357 C CA . LEU A . 184 ? 14.567 38.323 24.463 0.00 0 A
|
||||
ATOM 1358 C C . LEU A . 184 ? 13.995 39.330 25.444 0.00 0 A
|
||||
ATOM 1359 O O . LEU A . 184 ? 14.349 39.319 26.613 -1.07 0 A
|
||||
ATOM 1360 C CB . LEU A . 184 ? 15.704 39.018 23.710 0.00 0 A
|
||||
ATOM 1361 C CG . LEU A . 184 ? 16.583 38.094 22.866 0.00 0 A
|
||||
ATOM 1362 C CD1 . LEU A . 184 ? 17.407 38.949 21.882 0.00 0 A
|
||||
ATOM 1363 C CD2 . LEU A . 184 ? 17.375 37.076 23.709 0.00 0 A
|
||||
ATOM 1387 O OD1 . ASN A . 187 ? 11.727 35.895 28.835 -1.07 0 A
|
||||
ATOM 1631 C C . LEU A . 218 ? 25.155 39.717 24.180 0.00 0 A
|
||||
ATOM 1632 O O . LEU A . 218 ? 23.990 39.840 23.886 0.00 0 A
|
||||
ATOM 1637 N N . SER A . 219 ? 25.769 40.519 25.023 0.00 0 A
|
||||
ATOM 1638 C CA . SER A . 219 ? 25.023 41.475 25.807 0.00 0 A
|
||||
ATOM 1639 C C . SER A . 219 ? 24.704 42.744 24.987 0.00 0 A
|
||||
ATOM 1640 O O . SER A . 219 ? 23.891 43.579 25.385 -1.07 0 A
|
||||
ATOM 1641 C CB . SER A . 219 ? 25.796 41.724 27.105 0.00 0 A
|
||||
ATOM 1656 C CB . VAL A . 221 ? 22.834 40.427 20.388 0.00 0 A
|
||||
ATOM 1659 N N . TYR A . 222 ? 20.759 42.581 21.578 -1.09 0 A
|
||||
ATOM 1660 C CA . TYR A . 222 ? 19.471 43.262 21.673 0.00 0 A
|
||||
ATOM 1663 C CB . TYR A . 222 ? 18.792 43.075 23.036 0.00 0 A
|
||||
ATOM 1664 C CG . TYR A . 222 ? 17.328 43.572 23.026 0.00 0 A
|
||||
ATOM 1665 C CD1 . TYR A . 222 ? 16.254 42.671 22.864 0.00 0 A
|
||||
ATOM 3337 C CA . ALA B . 168 ? 22.105 43.779 29.982 0.00 0 B
|
||||
ATOM 3338 C C . ALA B . 168 ? 20.955 42.763 30.104 0.00 0 B
|
||||
ATOM 3339 O O . ALA B . 168 ? 21.154 41.582 30.397 0.00 0 B
|
||||
ATOM 3340 C CB . ALA B . 168 ? 22.786 43.694 28.595 0.00 0 B
|
||||
ATOM 3341 N N . HIS B . 169 ? 19.743 43.280 29.949 0.00 0 B
|
||||
ATOM 3342 C CA . HIS B . 169 ? 18.586 42.470 29.578 0.00 0 B
|
||||
ATOM 3343 C C . HIS B . 169 ? 17.666 43.282 28.628 0.00 0 B
|
||||
ATOM 3345 C CB . HIS B . 169 ? 17.804 41.919 30.765 0.00 0 B
|
||||
ATOM 3346 C CG . HIS B . 169 ? 16.549 41.202 30.364 0.00 0 B
|
||||
ATOM 3348 C CD2 . HIS B . 169 ? 16.267 39.878 30.268 0.00 0 B
|
||||
ATOM 3350 N NE2 . HIS B . 169 ? 14.959 39.769 29.859 0.00 0 B
|
||||
ATOM 3351 N N . ALA B . 170 ? 17.691 42.856 27.354 -6.98 0 B
|
||||
ATOM 3352 C CA . ALA B . 170 ? 16.780 43.344 26.347 0.00 0 B
|
||||
ATOM 3355 C CB . ALA B . 170 ? 15.447 42.648 26.503 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 430.3055
|
||||
9 - Pocket volume (Monte Carlo) : 420.3820
|
||||
10 -Pocket volume (convex hull) : 67.6357
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 28.1176
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,37 +37,38 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7944 C CZ . TYR D . 222 ? 28.663 18.750 51.374 0.00 0 D
|
||||
ATOM 7943 C CE2 . TYR D . 222 ? 27.884 19.861 51.731 0.00 0 D
|
||||
ATOM 7945 O OH . TYR D . 222 ? 28.142 17.449 51.358 -4.29 0 D
|
||||
ATOM 7647 C CB . ALA D . 185 ? 30.355 15.757 53.617 0.00 0 D
|
||||
ATOM 7644 C CA . ALA D . 185 ? 31.641 16.003 54.405 0.00 0 D
|
||||
ATOM 7942 C CE1 . TYR D . 222 ? 29.998 18.906 51.064 0.00 0 D
|
||||
ATOM 7940 C CD1 . TYR D . 222 ? 30.563 20.141 51.099 0.00 0 D
|
||||
ATOM 7941 C CD2 . TYR D . 222 ? 28.465 21.119 51.770 0.00 0 D
|
||||
ATOM 7577 C CD1 . ILE D . 176 ? 37.672 25.382 53.690 0.00 0 D
|
||||
ATOM 7576 C CG2 . ILE D . 176 ? 36.592 24.562 50.949 0.00 0 D
|
||||
ATOM 7575 C CG1 . ILE D . 176 ? 38.212 24.231 52.898 0.00 0 D
|
||||
ATOM 7642 C CD2 . LEU D . 184 ? 36.369 20.233 52.078 0.00 0 D
|
||||
ATOM 7641 C CD1 . LEU D . 184 ? 34.448 20.808 50.650 0.00 0 D
|
||||
ATOM 7938 C CB . TYR D . 222 ? 30.486 22.638 51.402 0.00 0 D
|
||||
ATOM 7934 N N . TYR D . 222 ? 31.202 24.455 49.938 -1.09 0 D
|
||||
ATOM 7907 O O . LEU D . 218 ? 34.008 27.525 52.271 -0.40 0 D
|
||||
ATOM 7639 C CB . LEU D . 184 ? 34.244 18.838 52.215 0.00 0 D
|
||||
ATOM 7939 C CG . TYR D . 222 ? 29.832 21.273 51.448 0.00 0 D
|
||||
ATOM 7560 C CE1 . PHE D . 174 ? 39.595 17.433 56.140 0.00 0 D
|
||||
ATOM 7638 O O . LEU D . 184 ? 33.870 17.251 55.188 0.00 0 D
|
||||
ATOM 7525 N ND1 . HIS D . 169 ? 36.365 20.155 60.429 -1.93 0 D
|
||||
ATOM 7558 C CD1 . PHE D . 174 ? 39.696 18.611 55.390 0.00 0 D
|
||||
ATOM 7524 C CG . HIS D . 169 ? 36.743 21.442 60.097 0.00 0 D
|
||||
ATOM 7527 C CE1 . HIS D . 169 ? 35.170 20.180 60.996 0.00 0 D
|
||||
ATOM 7528 N NE2 . HIS D . 169 ? 34.778 21.438 61.089 0.00 0 D
|
||||
ATOM 7526 C CD2 . HIS D . 169 ? 35.750 22.249 60.547 0.00 0 D
|
||||
ATOM 7637 C C . LEU D . 184 ? 33.727 17.072 53.991 0.00 0 D
|
||||
ATOM 7523 C CB . HIS D . 169 ? 38.074 21.770 59.468 0.00 0 D
|
||||
ATOM 7556 C CB . PHE D . 174 ? 40.965 20.182 53.857 0.00 0 D
|
||||
ATOM 7513 C CG2 . THR D . 167 ? 39.795 26.405 56.782 0.00 0 D
|
||||
ATOM 7510 O O . THR D . 167 ? 41.927 23.289 56.784 0.00 0 D
|
||||
ATOM 7517 O O . ALA D . 168 ? 40.187 24.764 60.121 -3.35 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,54 +15,55 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7508 C CA . THR D . 167 ? 42.083 25.551 56.067 0.00 0 D
|
||||
ATOM 7509 C C . THR D . 167 ? 42.091 24.462 57.107 0.00 0 D
|
||||
ATOM 7510 O O . THR D . 167 ? 41.927 23.289 56.784 0.00 0 D
|
||||
ATOM 7511 C CB . THR D . 167 ? 40.671 25.960 55.612 0.00 0 D
|
||||
ATOM 7513 C CG2 . THR D . 167 ? 39.795 26.405 56.782 0.00 0 D
|
||||
ATOM 7516 C C . ALA D . 168 ? 40.899 23.759 59.909 0.00 0 D
|
||||
ATOM 7517 O O . ALA D . 168 ? 40.187 24.764 60.121 -3.35 0 D
|
||||
ATOM 7519 N N . HIS D . 169 ? 40.449 22.501 59.939 0.00 0 D
|
||||
ATOM 7520 C CA . HIS D . 169 ? 39.141 22.139 60.511 0.00 0 D
|
||||
ATOM 7523 C CB . HIS D . 169 ? 38.074 21.770 59.468 0.00 0 D
|
||||
ATOM 7524 C CG . HIS D . 169 ? 36.743 21.442 60.097 0.00 0 D
|
||||
ATOM 7525 N ND1 . HIS D . 169 ? 36.365 20.155 60.429 -1.93 0 D
|
||||
ATOM 7526 C CD2 . HIS D . 169 ? 35.750 22.249 60.547 0.00 0 D
|
||||
ATOM 7527 C CE1 . HIS D . 169 ? 35.170 20.180 60.996 0.00 0 D
|
||||
ATOM 7528 N NE2 . HIS D . 169 ? 34.778 21.438 61.089 0.00 0 D
|
||||
ATOM 7552 N N . PHE D . 174 ? 42.799 21.115 55.259 0.00 0 D
|
||||
ATOM 7553 C CA . PHE D . 174 ? 42.370 20.808 53.897 0.00 0 D
|
||||
ATOM 7555 O O . PHE D . 174 ? 42.090 23.093 53.386 0.00 0 D
|
||||
ATOM 7556 C CB . PHE D . 174 ? 40.965 20.182 53.857 0.00 0 D
|
||||
ATOM 7557 C CG . PHE D . 174 ? 40.847 18.885 54.646 0.00 0 D
|
||||
ATOM 7558 C CD1 . PHE D . 174 ? 39.696 18.611 55.390 0.00 0 D
|
||||
ATOM 7560 C CE1 . PHE D . 174 ? 39.595 17.433 56.140 0.00 0 D
|
||||
ATOM 7574 C CB . ILE D . 176 ? 38.063 24.490 51.381 0.00 0 D
|
||||
ATOM 7575 C CG1 . ILE D . 176 ? 38.212 24.231 52.898 0.00 0 D
|
||||
ATOM 7576 C CG2 . ILE D . 176 ? 36.592 24.562 50.949 0.00 0 D
|
||||
ATOM 7577 C CD1 . ILE D . 176 ? 37.672 25.382 53.690 0.00 0 D
|
||||
ATOM 7636 C CA . LEU D . 184 ? 34.755 17.589 52.955 0.00 0 D
|
||||
ATOM 7637 C C . LEU D . 184 ? 33.727 17.072 53.991 0.00 0 D
|
||||
ATOM 7638 O O . LEU D . 184 ? 33.870 17.251 55.188 0.00 0 D
|
||||
ATOM 7639 C CB . LEU D . 184 ? 34.244 18.838 52.215 0.00 0 D
|
||||
ATOM 7640 C CG . LEU D . 184 ? 35.197 19.678 51.329 0.00 0 D
|
||||
ATOM 7641 C CD1 . LEU D . 184 ? 34.448 20.808 50.650 0.00 0 D
|
||||
ATOM 7642 C CD2 . LEU D . 184 ? 36.369 20.233 52.078 0.00 0 D
|
||||
ATOM 7643 N N . ALA D . 185 ? 32.696 16.403 53.523 0.00 0 D
|
||||
ATOM 7644 C CA . ALA D . 185 ? 31.641 16.003 54.405 0.00 0 D
|
||||
ATOM 7647 C CB . ALA D . 185 ? 30.355 15.757 53.617 0.00 0 D
|
||||
ATOM 7907 O O . LEU D . 218 ? 34.008 27.525 52.271 -0.40 0 D
|
||||
ATOM 7929 C C . VAL D . 221 ? 31.195 25.263 48.894 0.00 0 D
|
||||
ATOM 7931 C CB . VAL D . 221 ? 33.581 26.362 48.902 0.00 0 D
|
||||
ATOM 7934 N N . TYR D . 222 ? 31.202 24.455 49.938 -1.09 0 D
|
||||
ATOM 7935 C CA . TYR D . 222 ? 30.407 23.254 49.990 0.00 0 D
|
||||
ATOM 7938 C CB . TYR D . 222 ? 30.486 22.638 51.402 0.00 0 D
|
||||
ATOM 7939 C CG . TYR D . 222 ? 29.832 21.273 51.448 0.00 0 D
|
||||
ATOM 7940 C CD1 . TYR D . 222 ? 30.563 20.141 51.099 0.00 0 D
|
||||
ATOM 7941 C CD2 . TYR D . 222 ? 28.465 21.119 51.770 0.00 0 D
|
||||
ATOM 7942 C CE1 . TYR D . 222 ? 29.998 18.906 51.064 0.00 0 D
|
||||
ATOM 7943 C CE2 . TYR D . 222 ? 27.884 19.861 51.731 0.00 0 D
|
||||
ATOM 7944 C CZ . TYR D . 222 ? 28.663 18.750 51.374 0.00 0 D
|
||||
ATOM 7945 O OH . TYR D . 222 ? 28.142 17.449 51.358 -4.29 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 1739.6467
|
||||
9 - Pocket volume (Monte Carlo) : 1714.9120
|
||||
10 -Pocket volume (convex hull) : 1610.3746
|
||||
11 - Charge Score : -4
|
||||
12 - Local hydrophobic density Score : 53.0308
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,121 +37,122 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5124 C CD1 . LEU C . 127 ? 52.412 62.880 19.111 0.00 0 C
|
||||
ATOM 5175 O O . ILE C . 133 ? 50.155 63.679 13.849 -1.07 0 C
|
||||
ATOM 4642 C CD1 . ILE C . 66 ? 57.564 64.926 16.918 0.00 0 C
|
||||
ATOM 5181 C CA . HIS C . 134 ? 49.968 61.358 15.298 0.00 0 C
|
||||
ATOM 5168 C CD2 . PHE C . 132 ? 53.775 68.288 14.726 0.00 0 C
|
||||
ATOM 5165 C CB . PHE C . 132 ? 52.152 67.148 16.265 0.00 0 C
|
||||
ATOM 4607 C CG1 . VAL C . 62 ? 56.843 66.361 13.193 0.00 0 C
|
||||
ATOM 5349 C CD2 . PHE C . 155 ? 58.617 52.809 14.766 0.00 0 C
|
||||
ATOM 4806 C CG2 . THR C . 88 ? 64.918 58.267 15.934 0.00 0 C
|
||||
ATOM 5351 C CE2 . PHE C . 155 ? 58.958 52.743 16.096 0.00 0 C
|
||||
ATOM 4805 O OG1 . THR C . 88 ? 65.292 56.165 17.041 0.00 0 C
|
||||
ATOM 5166 C CG . PHE C . 132 ? 53.337 68.020 16.020 0.00 0 C
|
||||
ATOM 5187 C CD2 . HIS C . 134 ? 52.038 58.986 17.107 0.00 0 C
|
||||
ATOM 5125 C CD2 . LEU C . 127 ? 53.933 64.923 19.034 0.00 0 C
|
||||
ATOM 4367 C CG1 . VAL C . 29 ? 65.278 51.087 12.687 0.00 0 C
|
||||
ATOM 4342 C CG . TYR C . 26 ? 60.508 48.226 13.248 0.00 0 C
|
||||
ATOM 4680 C CD2 . LEU C . 71 ? 55.947 61.004 20.573 0.00 0 C
|
||||
ATOM 5338 C CB . ASP C . 154 ? 55.209 57.618 13.892 0.00 0 C
|
||||
ATOM 4684 O O . VAL C . 72 ? 61.863 60.416 19.355 -5.36 0 C
|
||||
ATOM 4640 C CG1 . ILE C . 66 ? 58.912 65.273 17.720 0.00 0 C
|
||||
ATOM 4677 C CB . LEU C . 71 ? 58.112 61.528 21.791 0.00 0 C
|
||||
ATOM 5341 O OD2 . ASP C . 154 ? 53.714 58.561 12.241 -0.14 0 C
|
||||
ATOM 5183 O O . HIS C . 134 ? 50.262 60.307 13.190 0.00 0 C
|
||||
ATOM 4608 C CG2 . VAL C . 62 ? 57.086 66.805 10.673 0.00 0 C
|
||||
ATOM 4606 C CB . VAL C . 62 ? 57.804 66.325 11.964 0.00 0 C
|
||||
ATOM 4849 C CD2 . TYR C . 93 ? 62.771 44.062 27.626 0.00 0 C
|
||||
ATOM 4898 C CE1 . TYR C . 99 ? 58.734 44.320 28.340 0.00 0 C
|
||||
ATOM 4896 C CD1 . TYR C . 99 ? 58.352 44.217 27.023 0.00 0 C
|
||||
ATOM 4924 O O . GLU C . 102 ? 56.618 37.405 27.670 -1.21 0 C
|
||||
ATOM 4533 C CB . GLU C . 52 ? 60.007 57.267 0.138 0.00 0 C
|
||||
ATOM 4493 N NZ . LYS C . 44 ? 59.948 55.800 8.159 0.00 0 C
|
||||
ATOM 4492 C CE . LYS C . 44 ? 61.398 55.419 7.935 0.00 0 C
|
||||
ATOM 4565 C CD1 . PHE C . 56 ? 63.711 58.360 4.956 0.00 0 C
|
||||
ATOM 4491 C CD . LYS C . 44 ? 62.464 55.863 8.961 0.00 0 C
|
||||
ATOM 4591 O OE2 . GLU C . 59 ? 60.141 58.852 10.727 -1.07 0 C
|
||||
ATOM 4489 C CB . LYS C . 44 ? 64.904 55.444 9.602 0.00 0 C
|
||||
ATOM 4344 C CD2 . TYR C . 26 ? 59.377 48.648 13.987 0.00 0 C
|
||||
ATOM 4477 C CB . ALA C . 42 ? 66.815 52.711 16.102 0.00 0 C
|
||||
ATOM 4928 O OE1 . GLU C . 102 ? 58.396 38.729 22.754 -0.95 0 C
|
||||
ATOM 4845 O O . TYR C . 93 ? 60.677 45.046 23.639 -4.02 0 C
|
||||
ATOM 4507 C CD1 . LEU C . 46 ? 63.457 56.650 1.429 0.00 0 C
|
||||
ATOM 4614 C CG . MET C . 63 ? 60.952 62.629 14.053 0.00 0 C
|
||||
ATOM 4615 S SD . MET C . 63 ? 61.859 61.128 13.673 0.00 0 C
|
||||
ATOM 5334 N N . ASP C . 154 ? 56.468 56.249 15.507 0.00 0 C
|
||||
ATOM 4854 N N . GLY C . 94 ? 61.926 46.515 22.505 -1.09 0 C
|
||||
ATOM 4855 C CA . GLY C . 94 ? 61.148 46.414 21.286 0.00 0 C
|
||||
ATOM 4826 C CZ . PHE C . 90 ? 68.029 47.527 20.408 0.00 0 C
|
||||
ATOM 4838 O O . THR C . 92 ? 65.169 45.657 23.913 0.00 0 C
|
||||
ATOM 4858 N N . ASN C . 95 ? 58.837 46.563 20.532 -2.19 0 C
|
||||
ATOM 4864 O OD1 . ASN C . 95 ? 57.197 45.110 18.091 -1.07 0 C
|
||||
ATOM 4889 O OD2 . ASP C . 98 ? 56.786 42.248 18.314 -0.81 0 C
|
||||
ATOM 4931 C CA . CYS C . 103 ? 55.713 39.474 29.139 0.00 0 C
|
||||
ATOM 4923 C C . GLU C . 102 ? 55.803 38.136 27.151 0.00 0 C
|
||||
ATOM 5337 O O . ASP C . 154 ? 57.341 56.209 12.768 -1.07 0 C
|
||||
ATOM 4891 C CA . TYR C . 99 ? 56.204 43.137 24.766 0.00 0 C
|
||||
ATOM 4890 N N . TYR C . 99 ? 55.885 43.129 23.365 -2.19 0 C
|
||||
ATOM 4925 C CB . GLU C . 102 ? 56.670 38.222 24.775 0.00 0 C
|
||||
ATOM 4341 C CB . TYR C . 26 ? 60.784 48.778 11.861 0.00 0 C
|
||||
ATOM 4686 C CG1 . VAL C . 72 ? 60.468 57.953 18.334 0.00 0 C
|
||||
ATOM 5333 C CB . ALA C . 153 ? 57.973 55.244 17.737 0.00 0 C
|
||||
ATOM 4687 C CG2 . VAL C . 72 ? 62.471 56.742 19.102 0.00 0 C
|
||||
ATOM 4314 C CD1 . LEU C . 21 ? 66.372 48.924 15.249 0.00 0 C
|
||||
ATOM 4822 C CD1 . PHE C . 90 ? 68.357 49.652 19.357 0.00 0 C
|
||||
ATOM 4827 N N . MET C . 91 ? 65.600 51.395 21.975 0.00 0 C
|
||||
ATOM 4587 C CB . GLU C . 59 ? 59.660 61.810 8.754 0.00 0 C
|
||||
ATOM 4584 C CA . GLU C . 59 ? 59.760 63.312 8.983 0.00 0 C
|
||||
ATOM 4348 O OH . TYR C . 26 ? 59.736 46.661 17.066 -2.14 0 C
|
||||
ATOM 4335 O OE1 . GLN C . 25 ? 58.998 43.247 14.898 -4.69 0 C
|
||||
ATOM 4886 C CB . ASP C . 98 ? 56.203 41.956 20.500 0.00 0 C
|
||||
ATOM 4929 O OE2 . GLU C . 102 ? 57.083 38.222 21.105 -0.54 0 C
|
||||
ATOM 4316 N N . GLY C . 22 ? 64.012 43.884 14.345 -6.98 0 C
|
||||
ATOM 4315 C CD2 . LEU C . 21 ? 67.339 46.763 16.058 0.00 0 C
|
||||
ATOM 4312 C CB . LEU C . 21 ? 65.502 46.661 14.421 0.00 0 C
|
||||
ATOM 4893 O O . TYR C . 99 ? 55.173 41.873 26.595 0.00 0 C
|
||||
ATOM 5331 C C . ALA C . 153 ? 55.953 56.313 16.712 0.00 0 C
|
||||
ATOM 5332 O O . ALA C . 153 ? 54.761 56.347 16.907 0.00 0 C
|
||||
ATOM 4485 N N . LYS C . 44 ? 66.985 54.643 10.662 0.00 0 C
|
||||
ATOM 4317 C CA . GLY C . 22 ? 62.747 43.150 14.231 0.00 0 C
|
||||
ATOM 4343 C CD1 . TYR C . 26 ? 61.357 47.296 13.808 0.00 0 C
|
||||
ATOM 4830 O O . MET C . 91 ? 64.488 48.834 22.426 0.00 0 C
|
||||
ATOM 4824 C CE1 . PHE C . 90 ? 68.165 48.287 19.279 0.00 0 C
|
||||
ATOM 5258 C CD1 . LEU C . 143 ? 60.801 52.853 19.522 0.00 0 C
|
||||
ATOM 4810 O O . GLU C . 89 ? 66.226 54.641 19.567 0.00 0 C
|
||||
ATOM 4590 O OE1 . GLU C . 59 ? 60.143 59.180 8.562 0.00 0 C
|
||||
ATOM 4560 C CA . PHE C . 56 ? 61.727 61.139 4.612 0.00 0 C
|
||||
ATOM 4552 C C . GLU C . 55 ? 59.443 61.938 4.041 0.00 0 C
|
||||
ATOM 4553 O O . GLU C . 55 ? 59.074 62.152 5.210 -0.40 0 C
|
||||
ATOM 4559 N N . PHE C . 56 ? 60.677 61.556 3.690 0.00 0 C
|
||||
ATOM 5354 C CA . GLY C . 156 ? 55.185 54.289 9.070 0.00 0 C
|
||||
ATOM 5340 O OD1 . ASP C . 154 ? 54.160 56.484 12.072 -0.40 0 C
|
||||
ATOM 4588 C CG . GLU C . 59 ? 59.879 61.018 10.009 0.00 0 C
|
||||
ATOM 4586 O O . GLU C . 59 ? 60.890 64.044 10.965 0.00 0 C
|
||||
ATOM 4554 C CB . GLU C . 55 ? 57.705 60.840 2.562 0.00 0 C
|
||||
ATOM 5356 O O . GLY C . 156 ? 55.311 52.499 7.563 -3.62 0 C
|
||||
ATOM 5376 C CG . ARG C . 159 ? 54.486 53.056 3.655 0.00 0 C
|
||||
ATOM 5259 C CD2 . LEU C . 143 ? 60.391 50.436 19.544 0.00 0 C
|
||||
ATOM 4346 C CE2 . TYR C . 26 ? 59.090 48.126 15.277 0.00 0 C
|
||||
ATOM 4347 C CZ . TYR C . 26 ? 59.971 47.200 15.806 0.00 0 C
|
||||
ATOM 4345 C CE1 . TYR C . 26 ? 61.109 46.769 15.049 0.00 0 C
|
||||
ATOM 4790 C CG2 . ILE C . 86 ? 65.267 59.719 11.684 0.00 0 C
|
||||
ATOM 5343 C CA . PHE C . 155 ? 57.162 53.520 12.244 0.00 0 C
|
||||
ATOM 5345 O O . PHE C . 155 ? 57.545 52.974 9.992 -1.07 0 C
|
||||
ATOM 4476 O O . ALA C . 42 ? 68.283 54.987 14.590 0.00 0 C
|
||||
ATOM 4497 O O . THR C . 45 ? 65.625 53.907 4.664 -2.55 0 C
|
||||
ATOM 4368 C CG2 . VAL C . 29 ? 63.667 51.380 10.691 0.00 0 C
|
||||
ATOM 5346 C CB . PHE C . 155 ? 57.304 52.068 12.736 0.00 0 C
|
||||
ATOM 5353 N N . GLY C . 156 ? 55.685 54.235 10.437 0.00 0 C
|
||||
ATOM 5330 C CA . ALA C . 153 ? 56.928 56.348 17.874 0.00 0 C
|
||||
ATOM 5325 O O . VAL C . 152 ? 57.290 57.718 20.233 0.00 0 C
|
||||
ATOM 4589 C CD . GLU C . 59 ? 60.082 59.588 9.746 0.00 0 C
|
||||
ATOM 5339 C CG . ASP C . 154 ? 54.313 57.558 12.649 0.00 0 C
|
||||
ATOM 4787 O O . ILE C . 86 ? 67.579 57.024 11.540 0.00 0 C
|
||||
ATOM 4532 O O . GLU C . 52 ? 60.629 60.058 1.220 -1.07 0 C
|
||||
ATOM 4563 C CB . PHE C . 56 ? 62.803 60.407 3.827 0.00 0 C
|
||||
ATOM 4555 C CG . GLU C . 55 ? 56.341 60.714 3.218 0.00 0 C
|
||||
ATOM 4557 O OE1 . GLU C . 55 ? 54.968 62.335 4.361 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,218 +15,219 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 4309 C CA . LEU C . 21 ? 65.825 45.363 13.662 0.00 0 C
|
||||
ATOM 4310 C C . LEU C . 21 ? 64.536 44.614 13.361 0.00 0 C
|
||||
ATOM 4312 C CB . LEU C . 21 ? 65.502 46.661 14.421 0.00 0 C
|
||||
ATOM 4313 C CG . LEU C . 21 ? 66.698 47.490 14.883 0.00 0 C
|
||||
ATOM 4314 C CD1 . LEU C . 21 ? 66.372 48.924 15.249 0.00 0 C
|
||||
ATOM 4315 C CD2 . LEU C . 21 ? 67.339 46.763 16.058 0.00 0 C
|
||||
ATOM 4316 N N . GLY C . 22 ? 64.012 43.884 14.345 -6.98 0 C
|
||||
ATOM 4317 C CA . GLY C . 22 ? 62.747 43.150 14.231 0.00 0 C
|
||||
ATOM 4334 C CD . GLN C . 25 ? 58.140 44.074 14.570 0.00 0 C
|
||||
ATOM 4335 O OE1 . GLN C . 25 ? 58.998 43.247 14.898 -4.69 0 C
|
||||
ATOM 4336 N NE2 . GLN C . 25 ? 57.317 44.634 15.447 -3.70 0 C
|
||||
ATOM 4338 C CA . TYR C . 26 ? 60.002 48.078 10.730 0.00 0 C
|
||||
ATOM 4340 O O . TYR C . 26 ? 60.592 49.665 9.045 -3.21 0 C
|
||||
ATOM 4341 C CB . TYR C . 26 ? 60.784 48.778 11.861 0.00 0 C
|
||||
ATOM 4342 C CG . TYR C . 26 ? 60.508 48.226 13.248 0.00 0 C
|
||||
ATOM 4343 C CD1 . TYR C . 26 ? 61.357 47.296 13.808 0.00 0 C
|
||||
ATOM 4344 C CD2 . TYR C . 26 ? 59.377 48.648 13.987 0.00 0 C
|
||||
ATOM 4345 C CE1 . TYR C . 26 ? 61.109 46.769 15.049 0.00 0 C
|
||||
ATOM 4346 C CE2 . TYR C . 26 ? 59.090 48.126 15.277 0.00 0 C
|
||||
ATOM 4347 C CZ . TYR C . 26 ? 59.971 47.200 15.806 0.00 0 C
|
||||
ATOM 4348 O OH . TYR C . 26 ? 59.736 46.661 17.066 -2.14 0 C
|
||||
ATOM 4366 C CB . VAL C . 29 ? 64.687 50.461 11.321 0.00 0 C
|
||||
ATOM 4367 C CG1 . VAL C . 29 ? 65.278 51.087 12.687 0.00 0 C
|
||||
ATOM 4368 C CG2 . VAL C . 29 ? 63.667 51.380 10.691 0.00 0 C
|
||||
ATOM 4474 C CA . ALA C . 42 ? 68.331 52.880 15.676 0.00 0 C
|
||||
ATOM 4475 C C . ALA C . 42 ? 68.451 53.776 14.487 0.00 0 C
|
||||
ATOM 4476 O O . ALA C . 42 ? 68.283 54.987 14.590 0.00 0 C
|
||||
ATOM 4477 C CB . ALA C . 42 ? 66.815 52.711 16.102 0.00 0 C
|
||||
ATOM 4478 N N . VAL C . 43 ? 68.686 53.184 13.337 0.00 0 C
|
||||
ATOM 4479 C CA . VAL C . 43 ? 68.854 53.984 12.121 0.00 0 C
|
||||
ATOM 4480 C C . VAL C . 43 ? 67.829 53.673 11.024 0.00 0 C
|
||||
ATOM 4485 N N . LYS C . 44 ? 66.985 54.643 10.662 0.00 0 C
|
||||
ATOM 4486 C CA . LYS C . 44 ? 66.141 54.548 9.456 0.00 0 C
|
||||
ATOM 4489 C CB . LYS C . 44 ? 64.904 55.444 9.602 0.00 0 C
|
||||
ATOM 4490 C CG . LYS C . 44 ? 63.734 55.094 8.667 0.00 0 C
|
||||
ATOM 4491 C CD . LYS C . 44 ? 62.464 55.863 8.961 0.00 0 C
|
||||
ATOM 4492 C CE . LYS C . 44 ? 61.398 55.419 7.935 0.00 0 C
|
||||
ATOM 4493 N NZ . LYS C . 44 ? 59.948 55.800 8.159 0.00 0 C
|
||||
ATOM 4496 C C . THR C . 45 ? 66.704 54.505 4.719 0.00 0 C
|
||||
ATOM 4497 O O . THR C . 45 ? 65.625 53.907 4.664 -2.55 0 C
|
||||
ATOM 4505 C CB . LEU C . 46 ? 65.738 56.785 2.407 0.00 0 C
|
||||
ATOM 4507 C CD1 . LEU C . 46 ? 63.457 56.650 1.429 0.00 0 C
|
||||
ATOM 4530 C CA . GLU C . 52 ? 59.974 58.619 -0.607 0.00 0 C
|
||||
ATOM 4531 C C . GLU C . 52 ? 60.889 59.675 0.070 0.00 0 C
|
||||
ATOM 4532 O O . GLU C . 52 ? 60.629 60.058 1.220 -1.07 0 C
|
||||
ATOM 4533 C CB . GLU C . 52 ? 60.007 57.267 0.138 0.00 0 C
|
||||
ATOM 4551 C CA . GLU C . 55 ? 58.464 62.142 2.868 0.00 0 C
|
||||
ATOM 4552 C C . GLU C . 55 ? 59.443 61.938 4.041 0.00 0 C
|
||||
ATOM 4553 O O . GLU C . 55 ? 59.074 62.152 5.210 -0.40 0 C
|
||||
ATOM 4554 C CB . GLU C . 55 ? 57.705 60.840 2.562 0.00 0 C
|
||||
ATOM 4555 C CG . GLU C . 55 ? 56.341 60.714 3.218 0.00 0 C
|
||||
ATOM 4556 C CD . GLU C . 55 ? 55.575 62.043 3.296 0.00 0 C
|
||||
ATOM 4557 O OE1 . GLU C . 55 ? 54.968 62.335 4.361 0.00 0 C
|
||||
ATOM 4559 N N . PHE C . 56 ? 60.677 61.556 3.690 0.00 0 C
|
||||
ATOM 4560 C CA . PHE C . 56 ? 61.727 61.139 4.612 0.00 0 C
|
||||
ATOM 4563 C CB . PHE C . 56 ? 62.803 60.407 3.827 0.00 0 C
|
||||
ATOM 4564 C CG . PHE C . 56 ? 63.829 59.722 4.676 0.00 0 C
|
||||
ATOM 4565 C CD1 . PHE C . 56 ? 63.711 58.360 4.956 0.00 0 C
|
||||
ATOM 4567 C CE1 . PHE C . 56 ? 64.665 57.708 5.732 0.00 0 C
|
||||
ATOM 4581 O O . LYS C . 58 ? 59.033 65.956 8.597 0.00 0 C
|
||||
ATOM 4583 N N . GLU C . 59 ? 59.754 64.014 7.713 -1.09 0 C
|
||||
ATOM 4584 C CA . GLU C . 59 ? 59.760 63.312 8.983 0.00 0 C
|
||||
ATOM 4585 C C . GLU C . 59 ? 61.012 63.718 9.801 0.00 0 C
|
||||
ATOM 4586 O O . GLU C . 59 ? 60.890 64.044 10.965 0.00 0 C
|
||||
ATOM 4587 C CB . GLU C . 59 ? 59.660 61.810 8.754 0.00 0 C
|
||||
ATOM 4588 C CG . GLU C . 59 ? 59.879 61.018 10.009 0.00 0 C
|
||||
ATOM 4589 C CD . GLU C . 59 ? 60.082 59.588 9.746 0.00 0 C
|
||||
ATOM 4590 O OE1 . GLU C . 59 ? 60.143 59.180 8.562 0.00 0 C
|
||||
ATOM 4591 O OE2 . GLU C . 59 ? 60.141 58.852 10.727 -1.07 0 C
|
||||
ATOM 4604 C C . VAL C . 62 ? 59.706 66.684 13.538 0.00 0 C
|
||||
ATOM 4606 C CB . VAL C . 62 ? 57.804 66.325 11.964 0.00 0 C
|
||||
ATOM 4607 C CG1 . VAL C . 62 ? 56.843 66.361 13.193 0.00 0 C
|
||||
ATOM 4608 C CG2 . VAL C . 62 ? 57.086 66.805 10.673 0.00 0 C
|
||||
ATOM 4609 N N . MET C . 63 ? 60.563 65.681 13.428 0.00 0 C
|
||||
ATOM 4613 C CB . MET C . 63 ? 61.901 63.786 14.236 0.00 0 C
|
||||
ATOM 4614 C CG . MET C . 63 ? 60.952 62.629 14.053 0.00 0 C
|
||||
ATOM 4615 S SD . MET C . 63 ? 61.859 61.128 13.673 0.00 0 C
|
||||
ATOM 4616 C CE . MET C . 63 ? 61.818 61.384 11.995 0.00 0 C
|
||||
ATOM 4639 C CB . ILE C . 66 ? 58.639 66.208 18.869 0.00 0 C
|
||||
ATOM 4640 C CG1 . ILE C . 66 ? 58.912 65.273 17.720 0.00 0 C
|
||||
ATOM 4642 C CD1 . ILE C . 66 ? 57.564 64.926 16.918 0.00 0 C
|
||||
ATOM 4674 C CA . LEU C . 71 ? 58.528 60.228 22.492 0.00 0 C
|
||||
ATOM 4675 C C . LEU C . 71 ? 59.922 59.793 22.078 0.00 0 C
|
||||
ATOM 4677 C CB . LEU C . 71 ? 58.112 61.528 21.791 0.00 0 C
|
||||
ATOM 4678 C CG . LEU C . 71 ? 56.577 61.697 21.797 0.00 0 C
|
||||
ATOM 4680 C CD2 . LEU C . 71 ? 55.947 61.004 20.573 0.00 0 C
|
||||
ATOM 4681 N N . VAL C . 72 ? 60.009 58.893 21.100 0.00 0 C
|
||||
ATOM 4683 C C . VAL C . 72 ? 62.252 59.595 20.196 0.00 0 C
|
||||
ATOM 4684 O O . VAL C . 72 ? 61.863 60.416 19.355 -5.36 0 C
|
||||
ATOM 4685 C CB . VAL C . 72 ? 61.147 57.312 19.529 0.00 0 C
|
||||
ATOM 4686 C CG1 . VAL C . 72 ? 60.468 57.953 18.334 0.00 0 C
|
||||
ATOM 4687 C CG2 . VAL C . 72 ? 62.471 56.742 19.102 0.00 0 C
|
||||
ATOM 4786 C C . ILE C . 86 ? 67.749 58.236 11.640 0.00 0 C
|
||||
ATOM 4787 O O . ILE C . 86 ? 67.579 57.024 11.540 0.00 0 C
|
||||
ATOM 4788 C CB . ILE C . 86 ? 65.914 59.237 10.348 0.00 0 C
|
||||
ATOM 4790 C CG2 . ILE C . 86 ? 65.267 59.719 11.684 0.00 0 C
|
||||
ATOM 4800 N N . THR C . 88 ? 67.723 57.504 15.818 0.00 0 C
|
||||
ATOM 4804 C CB . THR C . 88 ? 65.559 57.569 17.104 0.00 0 C
|
||||
ATOM 4805 O OG1 . THR C . 88 ? 65.292 56.165 17.041 0.00 0 C
|
||||
ATOM 4806 C CG2 . THR C . 88 ? 64.918 58.267 15.934 0.00 0 C
|
||||
ATOM 4809 C C . GLU C . 89 ? 67.131 54.920 20.346 0.00 0 C
|
||||
ATOM 4810 O O . GLU C . 89 ? 66.226 54.641 19.567 0.00 0 C
|
||||
ATOM 4817 C CA . PHE C . 90 ? 67.450 52.586 20.886 0.00 0 C
|
||||
ATOM 4818 C C . PHE C . 90 ? 66.693 52.151 22.165 0.00 0 C
|
||||
ATOM 4820 C CB . PHE C . 90 ? 68.719 51.763 20.661 0.00 0 C
|
||||
ATOM 4821 C CG . PHE C . 90 ? 68.478 50.271 20.568 0.00 0 C
|
||||
ATOM 4822 C CD1 . PHE C . 90 ? 68.357 49.652 19.357 0.00 0 C
|
||||
ATOM 4824 C CE1 . PHE C . 90 ? 68.165 48.287 19.279 0.00 0 C
|
||||
ATOM 4825 C CE2 . PHE C . 90 ? 68.168 48.136 21.643 0.00 0 C
|
||||
ATOM 4826 C CZ . PHE C . 90 ? 68.029 47.527 20.408 0.00 0 C
|
||||
ATOM 4827 N N . MET C . 91 ? 65.600 51.395 21.975 0.00 0 C
|
||||
ATOM 4828 C CA . MET C . 91 ? 64.687 51.072 23.087 0.00 0 C
|
||||
ATOM 4829 C C . MET C . 91 ? 64.825 49.585 23.311 0.00 0 C
|
||||
ATOM 4830 O O . MET C . 91 ? 64.488 48.834 22.426 0.00 0 C
|
||||
ATOM 4831 C CB . MET C . 91 ? 63.247 51.450 22.726 0.00 0 C
|
||||
ATOM 4832 C CG . MET C . 91 ? 63.058 52.948 22.613 0.00 0 C
|
||||
ATOM 4837 C C . THR C . 92 ? 64.810 46.729 24.429 0.00 0 C
|
||||
ATOM 4838 O O . THR C . 92 ? 65.169 45.657 23.913 0.00 0 C
|
||||
ATOM 4843 C CA . TYR C . 93 ? 62.583 45.894 24.767 0.00 0 C
|
||||
ATOM 4844 C C . TYR C . 93 ? 61.651 45.780 23.573 0.00 0 C
|
||||
ATOM 4845 O O . TYR C . 93 ? 60.677 45.046 23.639 -4.02 0 C
|
||||
ATOM 4846 C CB . TYR C . 93 ? 61.822 45.842 26.120 0.00 0 C
|
||||
ATOM 4847 C CG . TYR C . 93 ? 62.708 45.399 27.251 0.00 0 C
|
||||
ATOM 4849 C CD2 . TYR C . 93 ? 62.771 44.062 27.626 0.00 0 C
|
||||
ATOM 4851 C CE2 . TYR C . 93 ? 63.623 43.640 28.650 0.00 0 C
|
||||
ATOM 4854 N N . GLY C . 94 ? 61.926 46.515 22.505 -1.09 0 C
|
||||
ATOM 4855 C CA . GLY C . 94 ? 61.148 46.414 21.286 0.00 0 C
|
||||
ATOM 4856 C C . GLY C . 94 ? 59.784 47.035 21.343 0.00 0 C
|
||||
ATOM 4858 N N . ASN C . 95 ? 58.837 46.563 20.532 -2.19 0 C
|
||||
ATOM 4861 O O . ASN C . 95 ? 56.724 45.626 22.065 0.00 0 C
|
||||
ATOM 4863 C CG . ASN C . 95 ? 56.450 45.916 18.682 0.00 0 C
|
||||
ATOM 4864 O OD1 . ASN C . 95 ? 57.197 45.110 18.091 -1.07 0 C
|
||||
ATOM 4883 C CA . ASP C . 98 ? 54.984 42.071 21.363 0.00 0 C
|
||||
ATOM 4884 C C . ASP C . 98 ? 55.443 42.017 22.812 0.00 0 C
|
||||
ATOM 4885 O O . ASP C . 98 ? 55.375 40.977 23.443 0.00 0 C
|
||||
ATOM 4886 C CB . ASP C . 98 ? 56.203 41.956 20.500 0.00 0 C
|
||||
ATOM 4887 C CG . ASP C . 98 ? 55.860 41.893 19.062 0.00 0 C
|
||||
ATOM 4889 O OD2 . ASP C . 98 ? 56.786 42.248 18.314 -0.81 0 C
|
||||
ATOM 4890 N N . TYR C . 99 ? 55.885 43.129 23.365 -2.19 0 C
|
||||
ATOM 4891 C CA . TYR C . 99 ? 56.204 43.137 24.766 0.00 0 C
|
||||
ATOM 4892 C C . TYR C . 99 ? 55.017 42.706 25.685 0.00 0 C
|
||||
ATOM 4893 O O . TYR C . 99 ? 55.173 41.873 26.595 0.00 0 C
|
||||
ATOM 4894 C CB . TYR C . 99 ? 56.726 44.500 25.132 0.00 0 C
|
||||
ATOM 4895 C CG . TYR C . 99 ? 57.096 44.639 26.581 0.00 0 C
|
||||
ATOM 4896 C CD1 . TYR C . 99 ? 58.352 44.217 27.023 0.00 0 C
|
||||
ATOM 4898 C CE1 . TYR C . 99 ? 58.734 44.320 28.340 0.00 0 C
|
||||
ATOM 4900 C CZ . TYR C . 99 ? 57.871 44.894 29.252 0.00 0 C
|
||||
ATOM 4922 C CA . GLU C . 102 ? 55.431 37.971 25.671 0.00 0 C
|
||||
ATOM 4923 C C . GLU C . 102 ? 55.803 38.136 27.151 0.00 0 C
|
||||
ATOM 4924 O O . GLU C . 102 ? 56.618 37.405 27.670 -1.21 0 C
|
||||
ATOM 4925 C CB . GLU C . 102 ? 56.670 38.222 24.775 0.00 0 C
|
||||
ATOM 4927 C CD . GLU C . 102 ? 57.337 38.298 22.330 0.00 0 C
|
||||
ATOM 4928 O OE1 . GLU C . 102 ? 58.396 38.729 22.754 -0.95 0 C
|
||||
ATOM 4929 O OE2 . GLU C . 102 ? 57.083 38.222 21.105 -0.54 0 C
|
||||
ATOM 4930 N N . CYS C . 103 ? 55.219 39.097 27.827 0.00 0 C
|
||||
ATOM 4931 C CA . CYS C . 103 ? 55.713 39.474 29.139 0.00 0 C
|
||||
ATOM 4934 C CB . CYS C . 103 ? 55.275 40.917 29.497 0.00 0 C
|
||||
ATOM 5123 C CG . LEU C . 127 ? 52.817 64.233 19.845 0.00 0 C
|
||||
ATOM 5124 C CD1 . LEU C . 127 ? 52.412 62.880 19.111 0.00 0 C
|
||||
ATOM 5125 C CD2 . LEU C . 127 ? 53.933 64.923 19.034 0.00 0 C
|
||||
ATOM 5162 C CA . PHE C . 132 ? 50.825 67.783 15.847 0.00 0 C
|
||||
ATOM 5165 C CB . PHE C . 132 ? 52.152 67.148 16.265 0.00 0 C
|
||||
ATOM 5166 C CG . PHE C . 132 ? 53.337 68.020 16.020 0.00 0 C
|
||||
ATOM 5167 C CD1 . PHE C . 132 ? 54.011 68.601 17.071 0.00 0 C
|
||||
ATOM 5168 C CD2 . PHE C . 132 ? 53.775 68.288 14.726 0.00 0 C
|
||||
ATOM 5170 C CE2 . PHE C . 132 ? 54.886 69.135 14.503 0.00 0 C
|
||||
ATOM 5172 N N . ILE C . 133 ? 49.469 65.974 14.990 -3.28 0 C
|
||||
ATOM 5174 C C . ILE C . 133 ? 49.338 63.641 14.747 0.00 0 C
|
||||
ATOM 5175 O O . ILE C . 133 ? 50.155 63.679 13.849 -1.07 0 C
|
||||
ATOM 5180 N N . HIS C . 134 ? 49.159 62.560 15.511 0.00 0 C
|
||||
ATOM 5181 C CA . HIS C . 134 ? 49.968 61.358 15.298 0.00 0 C
|
||||
ATOM 5182 C C . HIS C . 134 ? 49.471 60.618 14.035 0.00 0 C
|
||||
ATOM 5183 O O . HIS C . 134 ? 50.262 60.307 13.190 0.00 0 C
|
||||
ATOM 5184 C CB . HIS C . 134 ? 49.966 60.452 16.557 0.00 0 C
|
||||
ATOM 5185 C CG . HIS C . 134 ? 50.894 59.284 16.450 0.00 0 C
|
||||
ATOM 5186 N ND1 . HIS C . 134 ? 50.716 58.287 15.523 0.00 0 C
|
||||
ATOM 5187 C CD2 . HIS C . 134 ? 52.038 58.986 17.107 0.00 0 C
|
||||
ATOM 5188 C CE1 . HIS C . 134 ? 51.679 57.389 15.644 0.00 0 C
|
||||
ATOM 5189 N NE2 . HIS C . 134 ? 52.489 57.786 16.607 0.00 0 C
|
||||
ATOM 5257 C CG . LEU C . 143 ? 59.891 51.727 20.024 0.00 0 C
|
||||
ATOM 5258 C CD1 . LEU C . 143 ? 60.801 52.853 19.522 0.00 0 C
|
||||
ATOM 5259 C CD2 . LEU C . 143 ? 60.391 50.436 19.544 0.00 0 C
|
||||
ATOM 5324 C C . VAL C . 152 ? 56.357 56.927 20.160 0.00 0 C
|
||||
ATOM 5325 O O . VAL C . 152 ? 57.290 57.718 20.233 0.00 0 C
|
||||
ATOM 5327 C CG1 . VAL C . 152 ? 53.471 58.150 20.325 0.00 0 C
|
||||
ATOM 5329 N N . ALA C . 153 ? 56.140 56.186 19.075 0.00 0 C
|
||||
ATOM 5330 C CA . ALA C . 153 ? 56.928 56.348 17.874 0.00 0 C
|
||||
ATOM 5331 C C . ALA C . 153 ? 55.953 56.313 16.712 0.00 0 C
|
||||
ATOM 5332 O O . ALA C . 153 ? 54.761 56.347 16.907 0.00 0 C
|
||||
ATOM 5333 C CB . ALA C . 153 ? 57.973 55.244 17.737 0.00 0 C
|
||||
ATOM 5334 N N . ASP C . 154 ? 56.468 56.249 15.507 0.00 0 C
|
||||
ATOM 5335 C CA . ASP C . 154 ? 55.632 56.206 14.371 0.00 0 C
|
||||
ATOM 5336 C C . ASP C . 154 ? 56.487 55.557 13.330 0.00 0 C
|
||||
ATOM 5337 O O . ASP C . 154 ? 57.341 56.209 12.768 -1.07 0 C
|
||||
ATOM 5338 C CB . ASP C . 154 ? 55.209 57.618 13.892 0.00 0 C
|
||||
ATOM 5339 C CG . ASP C . 154 ? 54.313 57.558 12.649 0.00 0 C
|
||||
ATOM 5340 O OD1 . ASP C . 154 ? 54.160 56.484 12.072 -0.40 0 C
|
||||
ATOM 5341 O OD2 . ASP C . 154 ? 53.714 58.561 12.241 -0.14 0 C
|
||||
ATOM 5342 N N . PHE C . 155 ? 56.245 54.285 13.069 0.00 0 C
|
||||
ATOM 5343 C CA . PHE C . 155 ? 57.162 53.520 12.244 0.00 0 C
|
||||
ATOM 5344 C C . PHE C . 155 ? 56.801 53.559 10.785 0.00 0 C
|
||||
ATOM 5345 O O . PHE C . 155 ? 57.545 52.974 9.992 -1.07 0 C
|
||||
ATOM 5346 C CB . PHE C . 155 ? 57.304 52.068 12.736 0.00 0 C
|
||||
ATOM 5347 C CG . PHE C . 155 ? 57.674 51.960 14.215 0.00 0 C
|
||||
ATOM 5349 C CD2 . PHE C . 155 ? 58.617 52.809 14.766 0.00 0 C
|
||||
ATOM 5350 C CE1 . PHE C . 155 ? 57.402 50.907 16.384 0.00 0 C
|
||||
ATOM 5351 C CE2 . PHE C . 155 ? 58.958 52.743 16.096 0.00 0 C
|
||||
ATOM 5352 C CZ . PHE C . 155 ? 58.346 51.781 16.925 0.00 0 C
|
||||
ATOM 5353 N N . GLY C . 156 ? 55.685 54.235 10.437 0.00 0 C
|
||||
ATOM 5354 C CA . GLY C . 156 ? 55.185 54.289 9.070 0.00 0 C
|
||||
ATOM 5355 C C . GLY C . 156 ? 54.848 52.901 8.598 0.00 0 C
|
||||
ATOM 5356 O O . GLY C . 156 ? 55.311 52.499 7.563 -3.62 0 C
|
||||
ATOM 5376 C CG . ARG C . 159 ? 54.486 53.056 3.655 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 418.3302
|
||||
9 - Pocket volume (Monte Carlo) : 424.2686
|
||||
10 -Pocket volume (convex hull) : 54.0760
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 7.4000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,29 +37,30 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1578 C CA . SER A . 211 ? 28.519 31.580 13.536 0.00 0 A
|
||||
ATOM 729 N NH2 . ARG A . 101 ? 29.744 27.079 13.417 -2.19 0 A
|
||||
ATOM 1582 O OG . SER A . 211 ? 29.670 30.318 15.225 0.00 0 A
|
||||
ATOM 1531 O OE1 . GLU A . 204 ? 23.660 27.646 12.432 -1.07 0 A
|
||||
ATOM 1572 O O . MET A . 210 ? 27.392 30.484 11.286 -2.14 0 A
|
||||
ATOM 1589 C CD . PRO A . 212 ? 25.953 32.242 14.398 0.00 0 A
|
||||
ATOM 1321 C CH2 . TRP A . 178 ? 24.064 30.155 16.482 0.00 0 A
|
||||
ATOM 1192 C CE . MET A . 161 ? 25.473 22.258 20.061 0.00 0 A
|
||||
ATOM 1193 N N . THR A . 162 ? 27.717 23.001 24.543 -3.28 0 A
|
||||
ATOM 1196 O O . THR A . 162 ? 30.318 24.681 23.653 -0.54 0 A
|
||||
ATOM 1190 C CG . MET A . 161 ? 25.693 23.794 22.437 0.00 0 A
|
||||
ATOM 1191 S SD . MET A . 161 ? 25.108 23.914 20.726 0.00 0 A
|
||||
ATOM 1214 O OG1 . THR A . 165 ? 26.599 27.686 20.315 0.00 0 A
|
||||
ATOM 1197 C CB . THR A . 162 ? 30.043 22.165 24.907 0.00 0 A
|
||||
ATOM 728 N NH1 . ARG A . 101 ? 30.641 25.059 14.054 0.00 0 A
|
||||
ATOM 1319 C CZ2 . TRP A . 178 ? 23.312 29.778 15.389 0.00 0 A
|
||||
ATOM 690 C CD2 . LEU A . 97 ? 26.615 24.712 14.130 0.00 0 A
|
||||
ATOM 1039 N NH1 . ARG A . 140 ? 22.161 27.219 17.402 -2.19 0 A
|
||||
ATOM 1036 C CD . ARG A . 140 ? 22.384 24.464 18.025 0.00 0 A
|
||||
ATOM 697 O OD1 . ASP A . 98 ? 29.383 20.437 13.443 0.00 0 A
|
||||
ATOM 136 N NE2 . GLN A . 25 ? 26.655 17.754 17.106 -1.51 0 A
|
||||
ATOM 1034 C CB . ARG A . 140 ? 22.854 23.046 15.953 0.00 0 A
|
||||
ATOM 674 N ND2 . ASN A . 95 ? 25.138 19.957 12.965 -2.19 0 A
|
||||
ATOM 1198 O OG1 . THR A . 162 ? 29.373 20.894 24.874 -2.55 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,53 +15,54 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 136 N NE2 . GLN A . 25 ? 26.655 17.754 17.106 -1.51 0 A
|
||||
ATOM 672 C CG . ASN A . 95 ? 24.977 18.738 13.399 0.00 0 A
|
||||
ATOM 673 O OD1 . ASN A . 95 ? 25.880 18.114 13.960 -2.14 0 A
|
||||
ATOM 674 N ND2 . ASN A . 95 ? 25.138 19.957 12.965 -2.19 0 A
|
||||
ATOM 687 C CB . LEU A . 97 ? 25.726 23.134 12.371 0.00 0 A
|
||||
ATOM 688 C CG . LEU A . 97 ? 26.663 24.325 12.667 0.00 0 A
|
||||
ATOM 689 C CD1 . LEU A . 97 ? 26.439 25.580 11.708 0.00 0 A
|
||||
ATOM 690 C CD2 . LEU A . 97 ? 26.615 24.712 14.130 0.00 0 A
|
||||
ATOM 696 C CG . ASP A . 98 ? 28.941 19.302 13.063 0.00 0 A
|
||||
ATOM 697 O OD1 . ASP A . 98 ? 29.383 20.437 13.443 0.00 0 A
|
||||
ATOM 698 O OD2 . ASP A . 98 ? 28.581 18.421 13.874 0.00 0 A
|
||||
ATOM 727 C CZ . ARG A . 101 ? 30.221 25.880 13.100 0.00 0 A
|
||||
ATOM 728 N NH1 . ARG A . 101 ? 30.641 25.059 14.054 0.00 0 A
|
||||
ATOM 729 N NH2 . ARG A . 101 ? 29.744 27.079 13.417 -2.19 0 A
|
||||
ATOM 1031 C CA . ARG A . 140 ? 22.308 22.460 14.667 0.00 0 A
|
||||
ATOM 1034 C CB . ARG A . 140 ? 22.854 23.046 15.953 0.00 0 A
|
||||
ATOM 1035 C CG . ARG A . 140 ? 21.827 23.818 16.751 0.00 0 A
|
||||
ATOM 1036 C CD . ARG A . 140 ? 22.384 24.464 18.025 0.00 0 A
|
||||
ATOM 1037 N NE . ARG A . 140 ? 21.358 25.394 18.567 0.00 0 A
|
||||
ATOM 1038 C CZ . ARG A . 140 ? 21.285 26.690 18.242 0.00 0 A
|
||||
ATOM 1039 N NH1 . ARG A . 140 ? 22.161 27.219 17.402 -2.19 0 A
|
||||
ATOM 1190 C CG . MET A . 161 ? 25.693 23.794 22.437 0.00 0 A
|
||||
ATOM 1191 S SD . MET A . 161 ? 25.108 23.914 20.726 0.00 0 A
|
||||
ATOM 1192 C CE . MET A . 161 ? 25.473 22.258 20.061 0.00 0 A
|
||||
ATOM 1193 N N . THR A . 162 ? 27.717 23.001 24.543 -3.28 0 A
|
||||
ATOM 1194 C CA . THR A . 162 ? 28.998 23.321 25.160 0.00 0 A
|
||||
ATOM 1195 C C . THR A . 162 ? 29.554 24.650 24.630 0.00 0 A
|
||||
ATOM 1196 O O . THR A . 162 ? 30.318 24.681 23.653 -0.54 0 A
|
||||
ATOM 1197 C CB . THR A . 162 ? 30.043 22.165 24.907 0.00 0 A
|
||||
ATOM 1198 O OG1 . THR A . 162 ? 29.373 20.894 24.874 -2.55 0 A
|
||||
ATOM 1213 C CB . THR A . 165 ? 25.536 27.768 21.247 0.00 0 A
|
||||
ATOM 1214 O OG1 . THR A . 165 ? 26.599 27.686 20.315 0.00 0 A
|
||||
ATOM 1215 C CG2 . THR A . 165 ? 24.206 27.716 20.463 0.00 0 A
|
||||
ATOM 1319 C CZ2 . TRP A . 178 ? 23.312 29.778 15.389 0.00 0 A
|
||||
ATOM 1320 C CZ3 . TRP A . 178 ? 23.462 30.785 17.625 0.00 0 A
|
||||
ATOM 1321 C CH2 . TRP A . 178 ? 24.064 30.155 16.482 0.00 0 A
|
||||
ATOM 1530 C CD . GLU A . 204 ? 22.806 28.372 11.796 0.00 0 A
|
||||
ATOM 1531 O OE1 . GLU A . 204 ? 23.660 27.646 12.432 -1.07 0 A
|
||||
ATOM 1571 C C . MET A . 210 ? 28.632 30.657 11.307 0.00 0 A
|
||||
ATOM 1572 O O . MET A . 210 ? 27.392 30.484 11.286 -2.14 0 A
|
||||
ATOM 1577 N N . SER A . 211 ? 29.277 31.096 12.377 -1.51 0 A
|
||||
ATOM 1578 C CA . SER A . 211 ? 28.519 31.580 13.536 0.00 0 A
|
||||
ATOM 1581 C CB . SER A . 211 ? 29.357 31.629 14.802 0.00 0 A
|
||||
ATOM 1582 O OG . SER A . 211 ? 29.670 30.318 15.225 0.00 0 A
|
||||
ATOM 1588 C CG . PRO A . 212 ? 24.603 32.718 14.282 0.00 0 A
|
||||
ATOM 1589 C CD . PRO A . 212 ? 25.953 32.242 14.398 0.00 0 A
|
||||
ATOM 8085 C CB . GLU D . 239 ? 33.579 23.349 24.058 0.00 0 D
|
||||
ATOM 8118 O OE2 . GLU D . 243 ? 31.919 19.332 25.048 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -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) : 338.1321
|
||||
9 - Pocket volume (Monte Carlo) : 336.8528
|
||||
10 -Pocket volume (convex hull) : 33.9441
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 32.5294
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,37 +37,38 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5013 C CD1 . LEU C . 113 ? 47.637 45.537 32.420 0.00 0 C
|
||||
ATOM 5969 O O . GLY C . 236 ? 41.436 44.926 35.683 -1.88 0 C
|
||||
ATOM 5742 C CE2 . TYR C . 208 ? 47.578 41.887 31.506 0.00 0 C
|
||||
ATOM 5744 O OH . TYR C . 208 ? 49.149 42.483 33.247 0.00 0 C
|
||||
ATOM 5967 C CA . GLY C . 236 ? 40.408 42.885 35.092 0.00 0 C
|
||||
ATOM 5960 O O . GLU C . 235 ? 40.959 41.746 32.508 -6.17 0 C
|
||||
ATOM 5724 O O . ALA C . 206 ? 44.035 43.617 29.804 -4.29 0 C
|
||||
ATOM 4992 C CB . ALA C . 110 ? 46.896 45.998 37.907 0.00 0 C
|
||||
ATOM 4989 C CA . ALA C . 110 ? 48.023 46.286 36.893 0.00 0 C
|
||||
ATOM 4988 N N . ALA C . 110 ? 49.019 45.250 37.006 -1.09 0 C
|
||||
ATOM 5722 C CA . ALA C . 206 ? 44.400 45.936 29.263 0.00 0 C
|
||||
ATOM 5011 C CB . LEU C . 113 ? 48.507 47.814 32.706 0.00 0 C
|
||||
ATOM 5725 C CB . ALA C . 206 ? 43.007 46.611 29.412 0.00 0 C
|
||||
ATOM 5971 C CA . CYS C . 237 ? 40.269 46.381 33.554 0.00 0 C
|
||||
ATOM 5968 C C . GLY C . 236 ? 40.655 44.362 34.916 0.00 0 C
|
||||
ATOM 5009 C C . LEU C . 113 ? 49.262 50.208 32.866 0.00 0 C
|
||||
ATOM 6002 C CG1 . VAL C . 241 ? 41.927 51.680 31.567 0.00 0 C
|
||||
ATOM 5010 O O . LEU C . 113 ? 49.304 50.941 31.905 0.00 0 C
|
||||
ATOM 5982 C CD . PRO C . 238 ? 41.741 48.427 35.286 0.00 0 C
|
||||
ATOM 5975 S SG . CYS C . 237 ? 39.866 48.440 31.675 0.00 0 C
|
||||
ATOM 4991 O O . ALA C . 110 ? 48.119 48.581 36.365 -4.29 0 C
|
||||
ATOM 5021 C CD1 . LEU C . 114 ? 45.548 52.723 35.306 0.00 0 C
|
||||
ATOM 6003 C CG2 . VAL C . 241 ? 42.161 52.318 34.092 0.00 0 C
|
||||
ATOM 5981 C CG . PRO C . 238 ? 41.902 49.346 36.487 0.00 0 C
|
||||
ATOM 5015 N N . LEU C . 114 ? 48.853 50.629 34.038 -1.09 0 C
|
||||
ATOM 5016 C CA . LEU C . 114 ? 48.437 52.025 34.290 0.00 0 C
|
||||
ATOM 5047 C CB . ALA C . 117 ? 47.619 53.976 30.267 0.00 0 C
|
||||
ATOM 5689 C CD2 . LEU C . 202 ? 44.675 53.384 28.357 0.00 0 C
|
||||
ATOM 6210 C CE1 . PHE C . 266 ? 44.724 55.322 32.190 0.00 0 C
|
||||
ATOM 5719 C CG2 . ILE C . 205 ? 48.010 48.643 29.034 0.00 0 C
|
||||
ATOM 5685 O O . LEU C . 202 ? 43.911 49.067 27.179 -2.14 0 C
|
||||
ATOM 5721 N N . ALA C . 206 ? 45.181 46.650 28.250 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,61 +15,62 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 4981 C CA . ASN C . 109 ? 50.825 43.818 36.384 0.00 0 C
|
||||
ATOM 4982 C C . ASN C . 109 ? 50.104 45.124 36.248 0.00 0 C
|
||||
ATOM 4988 N N . ALA C . 110 ? 49.019 45.250 37.006 -1.09 0 C
|
||||
ATOM 4989 C CA . ALA C . 110 ? 48.023 46.286 36.893 0.00 0 C
|
||||
ATOM 4990 C C . ALA C . 110 ? 48.553 47.694 37.074 0.00 0 C
|
||||
ATOM 4991 O O . ALA C . 110 ? 48.119 48.581 36.365 -4.29 0 C
|
||||
ATOM 4992 C CB . ALA C . 110 ? 46.896 45.998 37.907 0.00 0 C
|
||||
ATOM 5008 C CA . LEU C . 113 ? 49.712 48.768 32.777 0.00 0 C
|
||||
ATOM 5009 C C . LEU C . 113 ? 49.262 50.208 32.866 0.00 0 C
|
||||
ATOM 5010 O O . LEU C . 113 ? 49.304 50.941 31.905 0.00 0 C
|
||||
ATOM 5011 C CB . LEU C . 113 ? 48.507 47.814 32.706 0.00 0 C
|
||||
ATOM 5012 C CG . LEU C . 113 ? 48.922 46.332 32.524 0.00 0 C
|
||||
ATOM 5013 C CD1 . LEU C . 113 ? 47.637 45.537 32.420 0.00 0 C
|
||||
ATOM 5015 N N . LEU C . 114 ? 48.853 50.629 34.038 -1.09 0 C
|
||||
ATOM 5016 C CA . LEU C . 114 ? 48.437 52.025 34.290 0.00 0 C
|
||||
ATOM 5019 C CB . LEU C . 114 ? 47.935 52.152 35.736 0.00 0 C
|
||||
ATOM 5020 C CG . LEU C . 114 ? 46.796 53.097 36.098 0.00 0 C
|
||||
ATOM 5021 C CD1 . LEU C . 114 ? 45.548 52.723 35.306 0.00 0 C
|
||||
ATOM 5047 C CB . ALA C . 117 ? 47.619 53.976 30.267 0.00 0 C
|
||||
ATOM 5683 C CA . LEU C . 202 ? 44.169 51.283 26.225 0.00 0 C
|
||||
ATOM 5684 C C . LEU C . 202 ? 43.587 49.854 26.305 0.00 0 C
|
||||
ATOM 5685 O O . LEU C . 202 ? 43.911 49.067 27.179 -2.14 0 C
|
||||
ATOM 5686 C CB . LEU C . 202 ? 43.118 52.210 26.812 0.00 0 C
|
||||
ATOM 5689 C CD2 . LEU C . 202 ? 44.675 53.384 28.357 0.00 0 C
|
||||
ATOM 5715 C C . ILE C . 205 ? 46.474 46.377 28.013 0.00 0 C
|
||||
ATOM 5717 C CB . ILE C . 205 ? 47.488 48.723 27.607 0.00 0 C
|
||||
ATOM 5719 C CG2 . ILE C . 205 ? 48.010 48.643 29.034 0.00 0 C
|
||||
ATOM 5721 N N . ALA C . 206 ? 45.181 46.650 28.250 0.00 0 C
|
||||
ATOM 5722 C CA . ALA C . 206 ? 44.400 45.936 29.263 0.00 0 C
|
||||
ATOM 5723 C C . ALA C . 206 ? 44.262 44.467 28.933 0.00 0 C
|
||||
ATOM 5724 O O . ALA C . 206 ? 44.035 43.617 29.804 -4.29 0 C
|
||||
ATOM 5725 C CB . ALA C . 206 ? 43.007 46.611 29.412 0.00 0 C
|
||||
ATOM 5740 C CD2 . TYR C . 208 ? 47.363 41.572 30.167 0.00 0 C
|
||||
ATOM 5742 C CE2 . TYR C . 208 ? 47.578 41.887 31.506 0.00 0 C
|
||||
ATOM 5743 C CZ . TYR C . 208 ? 48.869 42.193 31.926 0.00 0 C
|
||||
ATOM 5744 O OH . TYR C . 208 ? 49.149 42.483 33.247 0.00 0 C
|
||||
ATOM 5959 C C . GLU C . 235 ? 39.827 41.766 32.965 0.00 0 C
|
||||
ATOM 5960 O O . GLU C . 235 ? 40.959 41.746 32.508 -6.17 0 C
|
||||
ATOM 5966 N N . GLY C . 236 ? 39.492 42.242 34.155 -2.61 0 C
|
||||
ATOM 5967 C CA . GLY C . 236 ? 40.408 42.885 35.092 0.00 0 C
|
||||
ATOM 5968 C C . GLY C . 236 ? 40.655 44.362 34.916 0.00 0 C
|
||||
ATOM 5969 O O . GLY C . 236 ? 41.436 44.926 35.683 -1.88 0 C
|
||||
ATOM 5970 N N . CYS C . 237 ? 39.998 45.000 33.919 0.00 0 C
|
||||
ATOM 5971 C CA . CYS C . 237 ? 40.269 46.381 33.554 0.00 0 C
|
||||
ATOM 5972 C C . CYS C . 237 ? 39.560 47.241 34.572 0.00 0 C
|
||||
ATOM 5974 C CB . CYS C . 237 ? 39.767 46.673 32.160 0.00 0 C
|
||||
ATOM 5975 S SG . CYS C . 237 ? 39.866 48.440 31.675 0.00 0 C
|
||||
ATOM 5976 N N . PRO C . 238 ? 40.288 48.167 35.270 0.00 0 C
|
||||
ATOM 5981 C CG . PRO C . 238 ? 41.902 49.346 36.487 0.00 0 C
|
||||
ATOM 5982 C CD . PRO C . 238 ? 41.741 48.427 35.286 0.00 0 C
|
||||
ATOM 6001 C CB . VAL C . 241 ? 41.221 51.947 32.945 0.00 0 C
|
||||
ATOM 6002 C CG1 . VAL C . 241 ? 41.927 51.680 31.567 0.00 0 C
|
||||
ATOM 6003 C CG2 . VAL C . 241 ? 42.161 52.318 34.092 0.00 0 C
|
||||
ATOM 6208 C CD1 . PHE C . 266 ? 45.432 56.220 32.964 0.00 0 C
|
||||
ATOM 6210 C CE1 . PHE C . 266 ? 44.724 55.322 32.190 0.00 0 C
|
||||
ATOM 6212 C CZ . PHE C . 266 ? 44.262 55.693 30.950 0.00 0 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
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 22:
|
||||
6 - Hydrophobicity Score : 9.7857
|
||||
7 - Polarity Score : 8
|
||||
8 - Amino Acid based volume Score : 4.0714
|
||||
9 - Pocket volume (Monte Carlo) : 668.7173
|
||||
9 - Pocket volume (Monte Carlo) : 694.6691
|
||||
10 -Pocket volume (convex hull) : 117.8604
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 17.8095
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,40 +37,41 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 4048 O O . ARG B . 256 ? 5.584 39.776 52.007 -0.40 0 B
|
||||
ATOM 4034 O O . SER B . 254 ? 3.034 36.722 50.663 -3.35 0 B
|
||||
ATOM 4092 O OE1 . GLU B . 261 ? 4.400 40.941 57.227 0.00 0 B
|
||||
ATOM 4093 O OE2 . GLU B . 261 ? 2.933 42.122 56.184 0.00 0 B
|
||||
ATOM 4040 O O . ASP B . 255 ? 6.559 36.007 52.815 0.00 0 B
|
||||
ATOM 4057 C CA . PRO B . 257 ? 6.624 40.819 54.353 0.00 0 B
|
||||
ATOM 4143 C CB . THR B . 268 ? 10.227 46.401 67.772 0.00 0 B
|
||||
ATOM 4118 C CA . ALA B . 265 ? 9.929 45.031 63.065 0.00 0 B
|
||||
ATOM 4145 C CG2 . THR B . 268 ? 10.384 45.639 69.065 0.00 0 B
|
||||
ATOM 4144 O OG1 . THR B . 268 ? 8.840 46.564 67.429 0.00 0 B
|
||||
ATOM 4120 O O . ALA B . 265 ? 11.641 45.676 64.603 -1.48 0 B
|
||||
ATOM 4089 C CB . GLU B . 261 ? 5.421 43.577 58.123 0.00 0 B
|
||||
ATOM 4060 C CB . PRO B . 257 ? 7.583 41.016 55.523 0.00 0 B
|
||||
ATOM 3947 C CD1 . LEU B . 244 ? 11.916 41.124 59.300 0.00 0 B
|
||||
ATOM 4047 C C . ARG B . 256 ? 6.658 39.348 52.433 0.00 0 B
|
||||
ATOM 3972 C CB . ALA B . 247 ? 11.015 37.196 55.846 0.00 0 B
|
||||
ATOM 3937 C CG . GLU B . 243 ? 13.561 35.641 61.217 0.00 0 B
|
||||
ATOM 3940 O OE2 . GLU B . 243 ? 11.836 34.934 62.719 0.00 0 B
|
||||
ATOM 3935 O O . GLU B . 243 ? 13.956 36.736 57.962 -1.48 0 B
|
||||
ATOM 4062 C CD . PRO B . 257 ? 8.652 39.555 53.954 0.00 0 B
|
||||
ATOM 3938 C CD . GLU B . 243 ? 12.975 35.501 62.669 0.00 0 B
|
||||
ATOM 3911 O O . LYS B . 240 ? 15.567 39.731 61.909 -3.21 0 B
|
||||
ATOM 3939 O OE1 . GLU B . 243 ? 13.626 35.936 63.713 0.00 0 B
|
||||
ATOM 4152 S SD . MET B . 269 ? 15.508 43.520 64.899 0.00 0 B
|
||||
ATOM 4153 C CE . MET B . 269 ? 14.440 43.776 63.513 0.00 0 B
|
||||
ATOM 3912 C CB . LYS B . 240 ? 15.915 39.653 65.197 0.00 0 B
|
||||
ATOM 4151 C CG . MET B . 269 ? 14.602 44.443 66.216 0.00 0 B
|
||||
ATOM 4121 C CB . ALA B . 265 ? 10.310 43.906 62.117 0.00 0 B
|
||||
ATOM 4088 O O . GLU B . 261 ? 7.481 45.179 60.241 -3.62 0 B
|
||||
ATOM 3528 N NZ . LYS B . 192 ? 4.513 41.805 50.925 0.00 0 B
|
||||
ATOM 4056 N N . PRO B . 257 ? 7.275 39.856 53.515 -1.09 0 B
|
||||
ATOM 4061 C CG . PRO B . 257 ? 8.908 40.517 55.032 0.00 0 B
|
||||
ATOM 3948 C CD2 . LEU B . 244 ? 13.574 42.584 60.502 0.00 0 B
|
||||
ATOM 4087 C C . GLU B . 261 ? 7.103 45.132 59.045 0.00 0 B
|
||||
ATOM 4094 N N . ILE B . 262 ? 7.932 45.257 57.985 0.00 0 B
|
||||
ATOM 4048 O O ? ARG Bxp 256 ? 5.584 39.776 52.007 -0.40 0 483 B
|
||||
ATOM 4034 O O ? SER Bxp 254 ? 3.034 36.722 50.663 -3.35 0 481 B
|
||||
ATOM 4092 O OE1 ? GLU Bxp 261 ? 4.400 40.941 57.227 0.00 0 488 B
|
||||
ATOM 4093 O OE2 ? GLU Bxp 261 ? 2.933 42.122 56.184 0.00 0 488 B
|
||||
ATOM 4040 O O ? ASP Bxp 255 ? 6.559 36.007 52.815 0.00 0 482 B
|
||||
ATOM 4057 C CA ? PRO Bxp 257 ? 6.624 40.819 54.353 0.00 0 484 B
|
||||
ATOM 4143 C CB ? THR Bxp 268 ? 10.227 46.401 67.772 0.00 0 495 B
|
||||
ATOM 4118 C CA ? ALA Bxp 265 ? 9.929 45.031 63.065 0.00 0 492 B
|
||||
ATOM 4145 C CG2 ? THR Bxp 268 ? 10.384 45.639 69.065 0.00 0 495 B
|
||||
ATOM 4144 O OG1 ? THR Bxp 268 ? 8.840 46.564 67.429 0.00 0 495 B
|
||||
ATOM 4120 O O ? ALA Bxp 265 ? 11.641 45.676 64.603 -1.48 0 492 B
|
||||
ATOM 4089 C CB ? GLU Bxp 261 ? 5.421 43.577 58.123 0.00 0 488 B
|
||||
ATOM 4060 C CB ? PRO Bxp 257 ? 7.583 41.016 55.523 0.00 0 484 B
|
||||
ATOM 3947 C CD1 ? LEU Bxp 244 ? 11.916 41.124 59.300 0.00 0 471 B
|
||||
ATOM 4047 C C ? ARG Bxp 256 ? 6.658 39.348 52.433 0.00 0 483 B
|
||||
ATOM 3972 C CB ? ALA Bxp 247 ? 11.015 37.196 55.846 0.00 0 474 B
|
||||
ATOM 3937 C CG ? GLU Bxp 243 ? 13.561 35.641 61.217 0.00 0 470 B
|
||||
ATOM 3940 O OE2 ? GLU Bxp 243 ? 11.836 34.934 62.719 0.00 0 470 B
|
||||
ATOM 3935 O O ? GLU Bxp 243 ? 13.956 36.736 57.962 -1.48 0 470 B
|
||||
ATOM 4062 C CD ? PRO Bxp 257 ? 8.652 39.555 53.954 0.00 0 484 B
|
||||
ATOM 3938 C CD ? GLU Bxp 243 ? 12.975 35.501 62.669 0.00 0 470 B
|
||||
ATOM 3911 O O ? LYS Bxp 240 ? 15.567 39.731 61.909 -3.21 0 467 B
|
||||
ATOM 3939 O OE1 ? GLU Bxp 243 ? 13.626 35.936 63.713 0.00 0 470 B
|
||||
ATOM 4152 S SD ? MET Bxp 269 ? 15.508 43.520 64.899 0.00 0 496 B
|
||||
ATOM 4153 C CE ? MET Bxp 269 ? 14.440 43.776 63.513 0.00 0 496 B
|
||||
ATOM 3912 C CB ? LYS Bxp 240 ? 15.915 39.653 65.197 0.00 0 467 B
|
||||
ATOM 4151 C CG ? MET Bxp 269 ? 14.602 44.443 66.216 0.00 0 496 B
|
||||
ATOM 4121 C CB ? ALA Bxp 265 ? 10.310 43.906 62.117 0.00 0 492 B
|
||||
ATOM 4088 O O ? GLU Bxp 261 ? 7.481 45.179 60.241 -3.62 0 488 B
|
||||
ATOM 3528 N NZ ? LYS Bxp 192 ? 4.513 41.805 50.925 0.00 0 419 B
|
||||
ATOM 4056 N N ? PRO Bxp 257 ? 7.275 39.856 53.515 -1.09 0 484 B
|
||||
ATOM 4061 C CG ? PRO Bxp 257 ? 8.908 40.517 55.032 0.00 0 484 B
|
||||
ATOM 3948 C CD2 ? LEU Bxp 244 ? 13.574 42.584 60.502 0.00 0 471 B
|
||||
ATOM 4087 C C ? GLU Bxp 261 ? 7.103 45.132 59.045 0.00 0 488 B
|
||||
ATOM 4094 N N ? ILE Bxp 262 ? 7.932 45.257 57.985 0.00 0 489 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,60 +15,61 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3527 C CE . LYS B . 192 ? 4.230 41.475 49.521 0.00 0 B
|
||||
ATOM 3528 N NZ . LYS B . 192 ? 4.513 41.805 50.925 0.00 0 B
|
||||
ATOM 3909 C CA . LYS B . 240 ? 16.489 38.866 63.991 0.00 0 B
|
||||
ATOM 3910 C C . LYS B . 240 ? 16.549 39.699 62.695 0.00 0 B
|
||||
ATOM 3911 O O . LYS B . 240 ? 15.567 39.731 61.909 -3.21 0 B
|
||||
ATOM 3912 C CB . LYS B . 240 ? 15.915 39.653 65.197 0.00 0 B
|
||||
ATOM 3934 C C . GLU B . 243 ? 14.663 37.242 58.823 0.00 0 B
|
||||
ATOM 3935 O O . GLU B . 243 ? 13.956 36.736 57.962 -1.48 0 B
|
||||
ATOM 3936 C CB . GLU B . 243 ? 14.951 36.297 61.139 0.00 0 B
|
||||
ATOM 3937 C CG . GLU B . 243 ? 13.561 35.641 61.217 0.00 0 B
|
||||
ATOM 3938 C CD . GLU B . 243 ? 12.975 35.501 62.669 0.00 0 B
|
||||
ATOM 3939 O OE1 . GLU B . 243 ? 13.626 35.936 63.713 0.00 0 B
|
||||
ATOM 3940 O OE2 . GLU B . 243 ? 11.836 34.934 62.719 0.00 0 B
|
||||
ATOM 3941 N N . LEU B . 244 ? 14.719 38.538 59.058 0.00 0 B
|
||||
ATOM 3942 C CA . LEU B . 244 ? 14.186 39.576 58.225 0.00 0 B
|
||||
ATOM 3945 C CB . LEU B . 244 ? 14.468 40.916 58.905 0.00 0 B
|
||||
ATOM 3946 C CG . LEU B . 244 ? 13.279 41.832 59.221 0.00 0 B
|
||||
ATOM 3947 C CD1 . LEU B . 244 ? 11.916 41.124 59.300 0.00 0 B
|
||||
ATOM 3948 C CD2 . LEU B . 244 ? 13.574 42.584 60.502 0.00 0 B
|
||||
ATOM 3972 C CB . ALA B . 247 ? 11.015 37.196 55.846 0.00 0 B
|
||||
ATOM 4034 O O . SER B . 254 ? 3.034 36.722 50.663 -3.35 0 B
|
||||
ATOM 4038 C CA . ASP B . 255 ? 5.252 35.220 50.980 0.00 0 B
|
||||
ATOM 4039 C C . ASP B . 255 ? 6.138 36.234 51.683 0.00 0 B
|
||||
ATOM 4040 O O . ASP B . 255 ? 6.559 36.007 52.815 0.00 0 B
|
||||
ATOM 4045 N N . ARG B . 256 ? 6.452 37.343 51.021 0.00 0 B
|
||||
ATOM 4046 C CA . ARG B . 256 ? 7.422 38.306 51.602 0.00 0 B
|
||||
ATOM 4047 C C . ARG B . 256 ? 6.658 39.348 52.433 0.00 0 B
|
||||
ATOM 4048 O O . ARG B . 256 ? 5.584 39.776 52.007 -0.40 0 B
|
||||
ATOM 4056 N N . PRO B . 257 ? 7.275 39.856 53.515 -1.09 0 B
|
||||
ATOM 4057 C CA . PRO B . 257 ? 6.624 40.819 54.353 0.00 0 B
|
||||
ATOM 4060 C CB . PRO B . 257 ? 7.583 41.016 55.523 0.00 0 B
|
||||
ATOM 4061 C CG . PRO B . 257 ? 8.908 40.517 55.032 0.00 0 B
|
||||
ATOM 4062 C CD . PRO B . 257 ? 8.652 39.555 53.954 0.00 0 B
|
||||
ATOM 4086 C CA . GLU B . 261 ? 5.633 44.949 58.707 0.00 0 B
|
||||
ATOM 4087 C C . GLU B . 261 ? 7.103 45.132 59.045 0.00 0 B
|
||||
ATOM 4088 O O . GLU B . 261 ? 7.481 45.179 60.241 -3.62 0 B
|
||||
ATOM 4089 C CB . GLU B . 261 ? 5.421 43.577 58.123 0.00 0 B
|
||||
ATOM 4090 C CG . GLU B . 261 ? 3.980 43.147 58.071 0.00 0 B
|
||||
ATOM 4091 C CD . GLU B . 261 ? 3.752 41.985 57.107 0.00 0 B
|
||||
ATOM 4092 O OE1 . GLU B . 261 ? 4.400 40.941 57.227 0.00 0 B
|
||||
ATOM 4093 O OE2 . GLU B . 261 ? 2.933 42.122 56.184 0.00 0 B
|
||||
ATOM 4094 N N . ILE B . 262 ? 7.932 45.257 57.985 0.00 0 B
|
||||
ATOM 4095 C CA . ILE B . 262 ? 9.374 45.475 58.093 0.00 0 B
|
||||
ATOM 4099 C CG1 . ILE B . 262 ? 10.102 44.158 56.052 0.00 0 B
|
||||
ATOM 4117 N N . ALA B . 265 ? 8.883 45.921 62.496 -1.09 0 B
|
||||
ATOM 4118 C CA . ALA B . 265 ? 9.929 45.031 63.065 0.00 0 B
|
||||
ATOM 4119 C C . ALA B . 265 ? 11.159 45.807 63.476 0.00 0 B
|
||||
ATOM 4120 O O . ALA B . 265 ? 11.641 45.676 64.603 -1.48 0 B
|
||||
ATOM 4121 C CB . ALA B . 265 ? 10.310 43.906 62.117 0.00 0 B
|
||||
ATOM 4143 C CB . THR B . 268 ? 10.227 46.401 67.772 0.00 0 B
|
||||
ATOM 4144 O OG1 . THR B . 268 ? 8.840 46.564 67.429 0.00 0 B
|
||||
ATOM 4145 C CG2 . THR B . 268 ? 10.384 45.639 69.065 0.00 0 B
|
||||
ATOM 4151 C CG . MET B . 269 ? 14.602 44.443 66.216 0.00 0 B
|
||||
ATOM 4152 S SD . MET B . 269 ? 15.508 43.520 64.899 0.00 0 B
|
||||
ATOM 4153 C CE . MET B . 269 ? 14.440 43.776 63.513 0.00 0 B
|
||||
ATOM 3527 C CE ? LYS Bxp 192 ? 4.230 41.475 49.521 0.00 0 419 B
|
||||
ATOM 3528 N NZ ? LYS Bxp 192 ? 4.513 41.805 50.925 0.00 0 419 B
|
||||
ATOM 3909 C CA ? LYS Bxp 240 ? 16.489 38.866 63.991 0.00 0 467 B
|
||||
ATOM 3910 C C ? LYS Bxp 240 ? 16.549 39.699 62.695 0.00 0 467 B
|
||||
ATOM 3911 O O ? LYS Bxp 240 ? 15.567 39.731 61.909 -3.21 0 467 B
|
||||
ATOM 3912 C CB ? LYS Bxp 240 ? 15.915 39.653 65.197 0.00 0 467 B
|
||||
ATOM 3934 C C ? GLU Bxp 243 ? 14.663 37.242 58.823 0.00 0 470 B
|
||||
ATOM 3935 O O ? GLU Bxp 243 ? 13.956 36.736 57.962 -1.48 0 470 B
|
||||
ATOM 3936 C CB ? GLU Bxp 243 ? 14.951 36.297 61.139 0.00 0 470 B
|
||||
ATOM 3937 C CG ? GLU Bxp 243 ? 13.561 35.641 61.217 0.00 0 470 B
|
||||
ATOM 3938 C CD ? GLU Bxp 243 ? 12.975 35.501 62.669 0.00 0 470 B
|
||||
ATOM 3939 O OE1 ? GLU Bxp 243 ? 13.626 35.936 63.713 0.00 0 470 B
|
||||
ATOM 3940 O OE2 ? GLU Bxp 243 ? 11.836 34.934 62.719 0.00 0 470 B
|
||||
ATOM 3941 N N ? LEU Bxp 244 ? 14.719 38.538 59.058 0.00 0 471 B
|
||||
ATOM 3942 C CA ? LEU Bxp 244 ? 14.186 39.576 58.225 0.00 0 471 B
|
||||
ATOM 3945 C CB ? LEU Bxp 244 ? 14.468 40.916 58.905 0.00 0 471 B
|
||||
ATOM 3946 C CG ? LEU Bxp 244 ? 13.279 41.832 59.221 0.00 0 471 B
|
||||
ATOM 3947 C CD1 ? LEU Bxp 244 ? 11.916 41.124 59.300 0.00 0 471 B
|
||||
ATOM 3948 C CD2 ? LEU Bxp 244 ? 13.574 42.584 60.502 0.00 0 471 B
|
||||
ATOM 3972 C CB ? ALA Bxp 247 ? 11.015 37.196 55.846 0.00 0 474 B
|
||||
ATOM 4034 O O ? SER Bxp 254 ? 3.034 36.722 50.663 -3.35 0 481 B
|
||||
ATOM 4038 C CA ? ASP Bxp 255 ? 5.252 35.220 50.980 0.00 0 482 B
|
||||
ATOM 4039 C C ? ASP Bxp 255 ? 6.138 36.234 51.683 0.00 0 482 B
|
||||
ATOM 4040 O O ? ASP Bxp 255 ? 6.559 36.007 52.815 0.00 0 482 B
|
||||
ATOM 4045 N N ? ARG Bxp 256 ? 6.452 37.343 51.021 0.00 0 483 B
|
||||
ATOM 4046 C CA ? ARG Bxp 256 ? 7.422 38.306 51.602 0.00 0 483 B
|
||||
ATOM 4047 C C ? ARG Bxp 256 ? 6.658 39.348 52.433 0.00 0 483 B
|
||||
ATOM 4048 O O ? ARG Bxp 256 ? 5.584 39.776 52.007 -0.40 0 483 B
|
||||
ATOM 4056 N N ? PRO Bxp 257 ? 7.275 39.856 53.515 -1.09 0 484 B
|
||||
ATOM 4057 C CA ? PRO Bxp 257 ? 6.624 40.819 54.353 0.00 0 484 B
|
||||
ATOM 4060 C CB ? PRO Bxp 257 ? 7.583 41.016 55.523 0.00 0 484 B
|
||||
ATOM 4061 C CG ? PRO Bxp 257 ? 8.908 40.517 55.032 0.00 0 484 B
|
||||
ATOM 4062 C CD ? PRO Bxp 257 ? 8.652 39.555 53.954 0.00 0 484 B
|
||||
ATOM 4086 C CA ? GLU Bxp 261 ? 5.633 44.949 58.707 0.00 0 488 B
|
||||
ATOM 4087 C C ? GLU Bxp 261 ? 7.103 45.132 59.045 0.00 0 488 B
|
||||
ATOM 4088 O O ? GLU Bxp 261 ? 7.481 45.179 60.241 -3.62 0 488 B
|
||||
ATOM 4089 C CB ? GLU Bxp 261 ? 5.421 43.577 58.123 0.00 0 488 B
|
||||
ATOM 4090 C CG ? GLU Bxp 261 ? 3.980 43.147 58.071 0.00 0 488 B
|
||||
ATOM 4091 C CD ? GLU Bxp 261 ? 3.752 41.985 57.107 0.00 0 488 B
|
||||
ATOM 4092 O OE1 ? GLU Bxp 261 ? 4.400 40.941 57.227 0.00 0 488 B
|
||||
ATOM 4093 O OE2 ? GLU Bxp 261 ? 2.933 42.122 56.184 0.00 0 488 B
|
||||
ATOM 4094 N N ? ILE Bxp 262 ? 7.932 45.257 57.985 0.00 0 489 B
|
||||
ATOM 4095 C CA ? ILE Bxp 262 ? 9.374 45.475 58.093 0.00 0 489 B
|
||||
ATOM 4099 C CG1 ? ILE Bxp 262 ? 10.102 44.158 56.052 0.00 0 489 B
|
||||
ATOM 4117 N N ? ALA Bxp 265 ? 8.883 45.921 62.496 -1.09 0 492 B
|
||||
ATOM 4118 C CA ? ALA Bxp 265 ? 9.929 45.031 63.065 0.00 0 492 B
|
||||
ATOM 4119 C C ? ALA Bxp 265 ? 11.159 45.807 63.476 0.00 0 492 B
|
||||
ATOM 4120 O O ? ALA Bxp 265 ? 11.641 45.676 64.603 -1.48 0 492 B
|
||||
ATOM 4121 C CB ? ALA Bxp 265 ? 10.310 43.906 62.117 0.00 0 492 B
|
||||
ATOM 4143 C CB ? THR Bxp 268 ? 10.227 46.401 67.772 0.00 0 495 B
|
||||
ATOM 4144 O OG1 ? THR Bxp 268 ? 8.840 46.564 67.429 0.00 0 495 B
|
||||
ATOM 4145 C CG2 ? THR Bxp 268 ? 10.384 45.639 69.065 0.00 0 495 B
|
||||
ATOM 4151 C CG ? MET Bxp 269 ? 14.602 44.443 66.216 0.00 0 496 B
|
||||
ATOM 4152 S SD ? MET Bxp 269 ? 15.508 43.520 64.899 0.00 0 496 B
|
||||
ATOM 4153 C CE ? MET Bxp 269 ? 14.440 43.776 63.513 0.00 0 496 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 23:
|
||||
6 - Hydrophobicity Score : 10.2857
|
||||
7 - Polarity Score : 5
|
||||
8 - Amino Acid based volume Score : 5.0000
|
||||
9 - Pocket volume (Monte Carlo) : 245.5694
|
||||
9 - Pocket volume (Monte Carlo) : 244.5305
|
||||
10 -Pocket volume (convex hull) : 9.4367
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 6.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,22 +37,23 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 8199 C CG . ASN D . 252 ? 27.586 9.214 42.829 0.00 0 D
|
||||
ATOM 8186 C CD1 . TRP D . 251 ? 26.276 14.665 45.063 0.00 0 D
|
||||
ATOM 8201 N ND2 . ASN D . 252 ? 28.367 8.903 43.871 0.00 0 D
|
||||
ATOM 8198 C CB . ASN D . 252 ? 27.436 10.710 42.437 0.00 0 D
|
||||
ATOM 8195 C CA . ASN D . 252 ? 28.576 11.606 42.953 0.00 0 D
|
||||
ATOM 8188 N NE1 . TRP D . 251 ? 26.256 14.921 46.406 -0.17 0 D
|
||||
ATOM 8183 O O . TRP D . 251 ? 29.606 13.897 44.157 -1.07 0 D
|
||||
ATOM 8208 C CD . PRO D . 253 ? 30.672 10.672 44.713 0.00 0 D
|
||||
ATOM 7945 O OH . TYR D . 222 ? 28.142 17.449 51.358 -4.29 0 D
|
||||
ATOM 8191 C CZ2 . TRP D . 251 ? 27.038 16.816 47.830 0.00 0 D
|
||||
ATOM 7656 C CE1 . TYR D . 186 ? 28.922 12.123 52.576 0.00 0 D
|
||||
ATOM 7659 O OH . TYR D . 186 ? 26.735 12.867 53.246 0.00 0 D
|
||||
ATOM 7620 N N . GLU D . 182 ? 32.487 14.873 49.114 0.00 0 D
|
||||
ATOM 8189 C CE2 . TRP D . 251 ? 26.844 16.141 46.643 0.00 0 D
|
||||
ATOM 7617 C CB . PRO D . 181 ? 30.988 17.092 47.631 0.00 0 D
|
||||
ATOM 7624 C CB . GLU D . 182 ? 32.311 12.417 49.315 0.00 0 D
|
||||
ATOM 7621 C CA . GLU D . 182 ? 32.543 13.747 50.045 0.00 0 D
|
||||
ATOM 8199 C CG ? ASN Dxp 252 ? 27.586 9.214 42.829 0.00 0 479 D
|
||||
ATOM 8186 C CD1 ? TRP Dxp 251 ? 26.276 14.665 45.063 0.00 0 478 D
|
||||
ATOM 8201 N ND2 ? ASN Dxp 252 ? 28.367 8.903 43.871 0.00 0 479 D
|
||||
ATOM 8198 C CB ? ASN Dxp 252 ? 27.436 10.710 42.437 0.00 0 479 D
|
||||
ATOM 8195 C CA ? ASN Dxp 252 ? 28.576 11.606 42.953 0.00 0 479 D
|
||||
ATOM 8188 N NE1 ? TRP Dxp 251 ? 26.256 14.921 46.406 -0.17 0 478 D
|
||||
ATOM 8183 O O ? TRP Dxp 251 ? 29.606 13.897 44.157 -1.07 0 478 D
|
||||
ATOM 8208 C CD ? PRO Dxp 253 ? 30.672 10.672 44.713 0.00 0 480 D
|
||||
ATOM 7945 O OH ? TYR Dxp 222 ? 28.142 17.449 51.358 -4.29 0 449 D
|
||||
ATOM 8191 C CZ2 ? TRP Dxp 251 ? 27.038 16.816 47.830 0.00 0 478 D
|
||||
ATOM 7656 C CE1 ? TYR Dxp 186 ? 28.922 12.123 52.576 0.00 0 413 D
|
||||
ATOM 7659 O OH ? TYR Dxp 186 ? 26.735 12.867 53.246 0.00 0 413 D
|
||||
ATOM 7620 N N ? GLU Dxp 182 ? 32.487 14.873 49.114 0.00 0 409 D
|
||||
ATOM 8189 C CE2 ? TRP Dxp 251 ? 26.844 16.141 46.643 0.00 0 478 D
|
||||
ATOM 7617 C CB ? PRO Dxp 181 ? 30.988 17.092 47.631 0.00 0 408 D
|
||||
ATOM 7624 C CB ? GLU Dxp 182 ? 32.311 12.417 49.315 0.00 0 409 D
|
||||
ATOM 7621 C CA ? GLU Dxp 182 ? 32.543 13.747 50.045 0.00 0 409 D
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,39 +15,40 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7614 C CA . PRO D . 181 ? 32.231 17.243 48.469 0.00 0 D
|
||||
ATOM 7615 C C . PRO D . 181 ? 32.350 16.130 49.537 0.00 0 D
|
||||
ATOM 7616 O O . PRO D . 181 ? 32.388 16.443 50.725 0.00 0 D
|
||||
ATOM 7617 C CB . PRO D . 181 ? 30.988 17.092 47.631 0.00 0 D
|
||||
ATOM 7618 C CG . PRO D . 181 ? 31.356 17.693 46.325 0.00 0 D
|
||||
ATOM 7620 N N . GLU D . 182 ? 32.487 14.873 49.114 0.00 0 D
|
||||
ATOM 7621 C CA . GLU D . 182 ? 32.543 13.747 50.045 0.00 0 D
|
||||
ATOM 7624 C CB . GLU D . 182 ? 32.311 12.417 49.315 0.00 0 D
|
||||
ATOM 7625 C CG . GLU D . 182 ? 33.511 11.813 48.605 0.00 0 D
|
||||
ATOM 7627 O OE1 . GLU D . 182 ? 33.039 13.333 46.837 0.00 0 D
|
||||
ATOM 7647 C CB . ALA D . 185 ? 30.355 15.757 53.617 0.00 0 D
|
||||
ATOM 7654 C CD1 . TYR D . 186 ? 30.228 11.746 52.896 0.00 0 D
|
||||
ATOM 7656 C CE1 . TYR D . 186 ? 28.922 12.123 52.576 0.00 0 D
|
||||
ATOM 7658 C CZ . TYR D . 186 ? 28.026 12.495 53.587 0.00 0 D
|
||||
ATOM 7659 O OH . TYR D . 186 ? 26.735 12.867 53.246 0.00 0 D
|
||||
ATOM 7945 O OH . TYR D . 222 ? 28.142 17.449 51.358 -4.29 0 D
|
||||
ATOM 8182 C C . TRP D . 251 ? 28.907 14.027 43.133 0.00 0 D
|
||||
ATOM 8183 O O . TRP D . 251 ? 29.606 13.897 44.157 -1.07 0 D
|
||||
ATOM 8185 C CG . TRP D . 251 ? 26.880 15.703 44.398 0.00 0 D
|
||||
ATOM 8186 C CD1 . TRP D . 251 ? 26.276 14.665 45.063 0.00 0 D
|
||||
ATOM 8187 C CD2 . TRP D . 251 ? 27.270 16.654 45.395 0.00 0 D
|
||||
ATOM 8188 N NE1 . TRP D . 251 ? 26.256 14.921 46.406 -0.17 0 D
|
||||
ATOM 8189 C CE2 . TRP D . 251 ? 26.844 16.141 46.643 0.00 0 D
|
||||
ATOM 8191 C CZ2 . TRP D . 251 ? 27.038 16.816 47.830 0.00 0 D
|
||||
ATOM 8193 C CH2 . TRP D . 251 ? 27.687 18.028 47.774 0.00 0 D
|
||||
ATOM 8194 N N . ASN D . 252 ? 28.369 12.984 42.500 -2.19 0 D
|
||||
ATOM 8195 C CA . ASN D . 252 ? 28.576 11.606 42.953 0.00 0 D
|
||||
ATOM 8198 C CB . ASN D . 252 ? 27.436 10.710 42.437 0.00 0 D
|
||||
ATOM 8199 C CG . ASN D . 252 ? 27.586 9.214 42.829 0.00 0 D
|
||||
ATOM 8200 O OD1 . ASN D . 252 ? 26.967 8.353 42.186 0.00 0 D
|
||||
ATOM 8201 N ND2 . ASN D . 252 ? 28.367 8.903 43.871 0.00 0 D
|
||||
ATOM 8202 N N . PRO D . 253 ? 30.848 10.724 43.243 0.00 0 D
|
||||
ATOM 8207 C CG . PRO D . 253 ? 31.809 9.793 45.177 0.00 0 D
|
||||
ATOM 8208 C CD . PRO D . 253 ? 30.672 10.672 44.713 0.00 0 D
|
||||
ATOM 7614 C CA ? PRO Dxp 181 ? 32.231 17.243 48.469 0.00 0 408 D
|
||||
ATOM 7615 C C ? PRO Dxp 181 ? 32.350 16.130 49.537 0.00 0 408 D
|
||||
ATOM 7616 O O ? PRO Dxp 181 ? 32.388 16.443 50.725 0.00 0 408 D
|
||||
ATOM 7617 C CB ? PRO Dxp 181 ? 30.988 17.092 47.631 0.00 0 408 D
|
||||
ATOM 7618 C CG ? PRO Dxp 181 ? 31.356 17.693 46.325 0.00 0 408 D
|
||||
ATOM 7620 N N ? GLU Dxp 182 ? 32.487 14.873 49.114 0.00 0 409 D
|
||||
ATOM 7621 C CA ? GLU Dxp 182 ? 32.543 13.747 50.045 0.00 0 409 D
|
||||
ATOM 7624 C CB ? GLU Dxp 182 ? 32.311 12.417 49.315 0.00 0 409 D
|
||||
ATOM 7625 C CG ? GLU Dxp 182 ? 33.511 11.813 48.605 0.00 0 409 D
|
||||
ATOM 7627 O OE1 ? GLU Dxp 182 ? 33.039 13.333 46.837 0.00 0 409 D
|
||||
ATOM 7647 C CB ? ALA Dxp 185 ? 30.355 15.757 53.617 0.00 0 412 D
|
||||
ATOM 7654 C CD1 ? TYR Dxp 186 ? 30.228 11.746 52.896 0.00 0 413 D
|
||||
ATOM 7656 C CE1 ? TYR Dxp 186 ? 28.922 12.123 52.576 0.00 0 413 D
|
||||
ATOM 7658 C CZ ? TYR Dxp 186 ? 28.026 12.495 53.587 0.00 0 413 D
|
||||
ATOM 7659 O OH ? TYR Dxp 186 ? 26.735 12.867 53.246 0.00 0 413 D
|
||||
ATOM 7945 O OH ? TYR Dxp 222 ? 28.142 17.449 51.358 -4.29 0 449 D
|
||||
ATOM 8182 C C ? TRP Dxp 251 ? 28.907 14.027 43.133 0.00 0 478 D
|
||||
ATOM 8183 O O ? TRP Dxp 251 ? 29.606 13.897 44.157 -1.07 0 478 D
|
||||
ATOM 8185 C CG ? TRP Dxp 251 ? 26.880 15.703 44.398 0.00 0 478 D
|
||||
ATOM 8186 C CD1 ? TRP Dxp 251 ? 26.276 14.665 45.063 0.00 0 478 D
|
||||
ATOM 8187 C CD2 ? TRP Dxp 251 ? 27.270 16.654 45.395 0.00 0 478 D
|
||||
ATOM 8188 N NE1 ? TRP Dxp 251 ? 26.256 14.921 46.406 -0.17 0 478 D
|
||||
ATOM 8189 C CE2 ? TRP Dxp 251 ? 26.844 16.141 46.643 0.00 0 478 D
|
||||
ATOM 8191 C CZ2 ? TRP Dxp 251 ? 27.038 16.816 47.830 0.00 0 478 D
|
||||
ATOM 8193 C CH2 ? TRP Dxp 251 ? 27.687 18.028 47.774 0.00 0 478 D
|
||||
ATOM 8194 N N ? ASN Dxp 252 ? 28.369 12.984 42.500 -2.19 0 479 D
|
||||
ATOM 8195 C CA ? ASN Dxp 252 ? 28.576 11.606 42.953 0.00 0 479 D
|
||||
ATOM 8198 C CB ? ASN Dxp 252 ? 27.436 10.710 42.437 0.00 0 479 D
|
||||
ATOM 8199 C CG ? ASN Dxp 252 ? 27.586 9.214 42.829 0.00 0 479 D
|
||||
ATOM 8200 O OD1 ? ASN Dxp 252 ? 26.967 8.353 42.186 0.00 0 479 D
|
||||
ATOM 8201 N ND2 ? ASN Dxp 252 ? 28.367 8.903 43.871 0.00 0 479 D
|
||||
ATOM 8202 N N ? PRO Dxp 253 ? 30.848 10.724 43.243 0.00 0 480 D
|
||||
ATOM 8207 C CG ? PRO Dxp 253 ? 31.809 9.793 45.177 0.00 0 480 D
|
||||
ATOM 8208 C CD ? PRO Dxp 253 ? 30.672 10.672 44.713 0.00 0 480 D
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 24:
|
||||
6 - Hydrophobicity Score : 10.6364
|
||||
7 - Polarity Score : 7
|
||||
8 - Amino Acid based volume Score : 3.7273
|
||||
9 - Pocket volume (Monte Carlo) : 470.3947
|
||||
9 - Pocket volume (Monte Carlo) : 474.0035
|
||||
10 -Pocket volume (convex hull) : 89.6285
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 10.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,36 +37,37 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1634 C CG . LEU A . 218 ? 26.546 36.235 23.630 0.00 0 A
|
||||
ATOM 1635 C CD1 . LEU A . 218 ? 26.663 34.961 24.461 0.00 0 A
|
||||
ATOM 1625 C CB . ASP A . 217 ? 29.707 40.718 23.735 0.00 0 A
|
||||
ATOM 1633 C CB . LEU A . 218 ? 25.982 37.405 24.438 0.00 0 A
|
||||
ATOM 1616 O O . ILE A . 216 ? 28.714 38.833 20.120 -0.40 0 A
|
||||
ATOM 1208 C CB . ASP A . 164 ? 29.178 31.688 24.167 0.00 0 A
|
||||
ATOM 1307 N NZ . LYS A . 177 ? 28.045 36.395 18.402 -5.21 0 A
|
||||
ATOM 1636 C CD2 . LEU A . 218 ? 25.660 35.987 22.435 0.00 0 A
|
||||
ATOM 1207 O O . ASP A . 164 ? 26.463 31.466 23.365 -2.55 0 A
|
||||
ATOM 1306 C CE . LYS A . 177 ? 26.638 36.392 18.974 0.00 0 A
|
||||
ATOM 1305 C CD . LYS A . 177 ? 25.713 35.218 18.453 0.00 0 A
|
||||
ATOM 1212 O O . THR A . 165 ? 23.541 30.232 22.305 -2.14 0 A
|
||||
ATOM 1299 N N . LYS A . 177 ? 21.604 34.670 19.815 0.00 0 A
|
||||
ATOM 1586 O O . PRO A . 212 ? 27.163 35.309 15.349 -2.14 0 A
|
||||
ATOM 1581 C CB . SER A . 211 ? 29.357 31.629 14.802 0.00 0 A
|
||||
ATOM 1320 C CZ3 . TRP A . 178 ? 23.462 30.785 17.625 0.00 0 A
|
||||
ATOM 1637 N N . SER A . 219 ? 25.769 40.519 25.023 0.00 0 A
|
||||
ATOM 1642 O OG . SER A . 219 ? 26.959 42.469 26.857 0.00 0 A
|
||||
ATOM 1641 C CB . SER A . 219 ? 25.796 41.724 27.105 0.00 0 A
|
||||
ATOM 1629 N N . LEU A . 218 ? 27.266 38.964 23.188 0.00 0 A
|
||||
ATOM 1622 C CA . ASP A . 217 ? 29.148 40.081 22.440 0.00 0 A
|
||||
ATOM 1582 O OG . SER A . 211 ? 29.670 30.318 15.225 0.00 0 A
|
||||
ATOM 1321 C CH2 . TRP A . 178 ? 24.064 30.155 16.482 0.00 0 A
|
||||
ATOM 1214 O OG1 . THR A . 165 ? 26.599 27.686 20.315 0.00 0 A
|
||||
ATOM 1206 C C . ASP A . 164 ? 27.100 30.422 23.545 0.00 0 A
|
||||
ATOM 1589 C CD . PRO A . 212 ? 25.953 32.242 14.398 0.00 0 A
|
||||
ATOM 1204 N N . ASP A . 164 ? 29.062 29.235 24.428 -0.84 0 A
|
||||
ATOM 1209 N N . THR A . 165 ? 26.804 29.250 22.931 0.00 0 A
|
||||
ATOM 1210 C CA . THR A . 165 ? 25.644 29.125 21.999 0.00 0 A
|
||||
ATOM 1611 C C . GLY A . 215 ? 31.790 39.345 18.361 0.00 0 A
|
||||
ATOM 1610 C CA . GLY A . 215 ? 32.619 38.349 17.567 0.00 0 A
|
||||
ATOM 1634 C CG ? LEU Axp 218 ? 26.546 36.235 23.630 0.00 0 445 A
|
||||
ATOM 1635 C CD1 ? LEU Axp 218 ? 26.663 34.961 24.461 0.00 0 445 A
|
||||
ATOM 1625 C CB ? ASP Axp 217 ? 29.707 40.718 23.735 0.00 0 444 A
|
||||
ATOM 1633 C CB ? LEU Axp 218 ? 25.982 37.405 24.438 0.00 0 445 A
|
||||
ATOM 1616 O O ? ILE Axp 216 ? 28.714 38.833 20.120 -0.40 0 443 A
|
||||
ATOM 1208 C CB ? ASP Axp 164 ? 29.178 31.688 24.167 0.00 0 391 A
|
||||
ATOM 1307 N NZ ? LYS Axp 177 ? 28.045 36.395 18.402 -5.21 0 404 A
|
||||
ATOM 1636 C CD2 ? LEU Axp 218 ? 25.660 35.987 22.435 0.00 0 445 A
|
||||
ATOM 1207 O O ? ASP Axp 164 ? 26.463 31.466 23.365 -2.55 0 391 A
|
||||
ATOM 1306 C CE ? LYS Axp 177 ? 26.638 36.392 18.974 0.00 0 404 A
|
||||
ATOM 1305 C CD ? LYS Axp 177 ? 25.713 35.218 18.453 0.00 0 404 A
|
||||
ATOM 1212 O O ? THR Axp 165 ? 23.541 30.232 22.305 -2.14 0 392 A
|
||||
ATOM 1299 N N ? LYS Axp 177 ? 21.604 34.670 19.815 0.00 0 404 A
|
||||
ATOM 1586 O O ? PRO Axp 212 ? 27.163 35.309 15.349 -2.14 0 439 A
|
||||
ATOM 1581 C CB ? SER Axp 211 ? 29.357 31.629 14.802 0.00 0 438 A
|
||||
ATOM 1320 C CZ3 ? TRP Axp 178 ? 23.462 30.785 17.625 0.00 0 405 A
|
||||
ATOM 1637 N N ? SER Axp 219 ? 25.769 40.519 25.023 0.00 0 446 A
|
||||
ATOM 1642 O OG ? SER Axp 219 ? 26.959 42.469 26.857 0.00 0 446 A
|
||||
ATOM 1641 C CB ? SER Axp 219 ? 25.796 41.724 27.105 0.00 0 446 A
|
||||
ATOM 1629 N N ? LEU Axp 218 ? 27.266 38.964 23.188 0.00 0 445 A
|
||||
ATOM 1622 C CA ? ASP Axp 217 ? 29.148 40.081 22.440 0.00 0 444 A
|
||||
ATOM 1582 O OG ? SER Axp 211 ? 29.670 30.318 15.225 0.00 0 438 A
|
||||
ATOM 1321 C CH2 ? TRP Axp 178 ? 24.064 30.155 16.482 0.00 0 405 A
|
||||
ATOM 1214 O OG1 ? THR Axp 165 ? 26.599 27.686 20.315 0.00 0 392 A
|
||||
ATOM 1206 C C ? ASP Axp 164 ? 27.100 30.422 23.545 0.00 0 391 A
|
||||
ATOM 1589 C CD ? PRO Axp 212 ? 25.953 32.242 14.398 0.00 0 439 A
|
||||
ATOM 1204 N N ? ASP Axp 164 ? 29.062 29.235 24.428 -0.84 0 391 A
|
||||
ATOM 1209 N N ? THR Axp 165 ? 26.804 29.250 22.931 0.00 0 392 A
|
||||
ATOM 1210 C CA ? THR Axp 165 ? 25.644 29.125 21.999 0.00 0 392 A
|
||||
ATOM 1611 C C ? GLY Axp 215 ? 31.790 39.345 18.361 0.00 0 442 A
|
||||
ATOM 1610 C CA ? GLY Axp 215 ? 32.619 38.349 17.567 0.00 0 442 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,63 +15,64 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1204 N N . ASP A . 164 ? 29.062 29.235 24.428 -0.84 0 A
|
||||
ATOM 1205 C CA . ASP A . 164 ? 28.289 30.466 24.504 0.00 0 A
|
||||
ATOM 1206 C C . ASP A . 164 ? 27.100 30.422 23.545 0.00 0 A
|
||||
ATOM 1207 O O . ASP A . 164 ? 26.463 31.466 23.365 -2.55 0 A
|
||||
ATOM 1208 C CB . ASP A . 164 ? 29.178 31.688 24.167 0.00 0 A
|
||||
ATOM 1209 N N . THR A . 165 ? 26.804 29.250 22.931 0.00 0 A
|
||||
ATOM 1210 C CA . THR A . 165 ? 25.644 29.125 21.999 0.00 0 A
|
||||
ATOM 1211 C C . THR A . 165 ? 24.326 29.397 22.732 0.00 0 A
|
||||
ATOM 1212 O O . THR A . 165 ? 23.541 30.232 22.305 -2.14 0 A
|
||||
ATOM 1213 C CB . THR A . 165 ? 25.536 27.768 21.247 0.00 0 A
|
||||
ATOM 1214 O OG1 . THR A . 165 ? 26.599 27.686 20.315 0.00 0 A
|
||||
ATOM 1215 C CG2 . THR A . 165 ? 24.206 27.716 20.463 0.00 0 A
|
||||
ATOM 1286 C C . PRO A . 175 ? 20.244 32.256 21.608 0.00 0 A
|
||||
ATOM 1291 N N . ILE A . 176 ? 20.859 33.260 22.267 0.00 0 A
|
||||
ATOM 1292 C CA . ILE A . 176 ? 20.637 34.711 22.002 0.00 0 A
|
||||
ATOM 1293 C C . ILE A . 176 ? 20.604 35.150 20.552 0.00 0 A
|
||||
ATOM 1295 C CB . ILE A . 176 ? 21.717 35.588 22.696 0.00 0 A
|
||||
ATOM 1299 N N . LYS A . 177 ? 21.604 34.670 19.815 0.00 0 A
|
||||
ATOM 1300 C CA . LYS A . 177 ? 21.829 35.087 18.428 0.00 0 A
|
||||
ATOM 1303 C CB . LYS A . 177 ? 23.257 34.714 18.002 0.00 0 A
|
||||
ATOM 1304 C CG . LYS A . 177 ? 24.269 35.792 18.311 0.00 0 A
|
||||
ATOM 1305 C CD . LYS A . 177 ? 25.713 35.218 18.453 0.00 0 A
|
||||
ATOM 1306 C CE . LYS A . 177 ? 26.638 36.392 18.974 0.00 0 A
|
||||
ATOM 1307 N NZ . LYS A . 177 ? 28.045 36.395 18.402 -5.21 0 A
|
||||
ATOM 1318 C CE3 . TRP A . 178 ? 22.147 31.051 17.645 0.00 0 A
|
||||
ATOM 1320 C CZ3 . TRP A . 178 ? 23.462 30.785 17.625 0.00 0 A
|
||||
ATOM 1321 C CH2 . TRP A . 178 ? 24.064 30.155 16.482 0.00 0 A
|
||||
ATOM 1578 C CA . SER A . 211 ? 28.519 31.580 13.536 0.00 0 A
|
||||
ATOM 1581 C CB . SER A . 211 ? 29.357 31.629 14.802 0.00 0 A
|
||||
ATOM 1582 O OG . SER A . 211 ? 29.670 30.318 15.225 0.00 0 A
|
||||
ATOM 1583 N N . PRO A . 212 ? 26.749 33.241 13.625 0.00 0 A
|
||||
ATOM 1586 O O . PRO A . 212 ? 27.163 35.309 15.349 -2.14 0 A
|
||||
ATOM 1588 C CG . PRO A . 212 ? 24.603 32.718 14.282 0.00 0 A
|
||||
ATOM 1589 C CD . PRO A . 212 ? 25.953 32.242 14.398 0.00 0 A
|
||||
ATOM 1609 N N . GLY A . 215 ? 31.958 37.588 16.536 -2.35 0 A
|
||||
ATOM 1610 C CA . GLY A . 215 ? 32.619 38.349 17.567 0.00 0 A
|
||||
ATOM 1611 C C . GLY A . 215 ? 31.790 39.345 18.361 0.00 0 A
|
||||
ATOM 1612 O O . GLY A . 215 ? 32.322 40.025 19.268 0.00 0 A
|
||||
ATOM 1613 N N . ILE A . 216 ? 30.504 39.488 18.032 0.00 0 A
|
||||
ATOM 1615 C C . ILE A . 216 ? 29.274 39.951 20.050 0.00 0 A
|
||||
ATOM 1616 O O . ILE A . 216 ? 28.714 38.833 20.120 -0.40 0 A
|
||||
ATOM 1621 N N . ASP A . 217 ? 29.581 40.653 21.147 0.00 0 A
|
||||
ATOM 1622 C CA . ASP A . 217 ? 29.148 40.081 22.440 0.00 0 A
|
||||
ATOM 1623 C C . ASP A . 217 ? 27.658 40.069 22.573 0.00 0 A
|
||||
ATOM 1625 C CB . ASP A . 217 ? 29.707 40.718 23.735 0.00 0 A
|
||||
ATOM 1626 C CG . ASP A . 217 ? 29.495 42.204 23.817 0.00 0 A
|
||||
ATOM 1628 O OD2 . ASP A . 217 ? 29.236 42.748 24.938 -5.36 0 A
|
||||
ATOM 1629 N N . LEU A . 218 ? 27.266 38.964 23.188 0.00 0 A
|
||||
ATOM 1630 C CA . LEU A . 218 ? 25.952 38.629 23.546 0.00 0 A
|
||||
ATOM 1631 C C . LEU A . 218 ? 25.155 39.717 24.180 0.00 0 A
|
||||
ATOM 1633 C CB . LEU A . 218 ? 25.982 37.405 24.438 0.00 0 A
|
||||
ATOM 1634 C CG . LEU A . 218 ? 26.546 36.235 23.630 0.00 0 A
|
||||
ATOM 1635 C CD1 . LEU A . 218 ? 26.663 34.961 24.461 0.00 0 A
|
||||
ATOM 1636 C CD2 . LEU A . 218 ? 25.660 35.987 22.435 0.00 0 A
|
||||
ATOM 1637 N N . SER A . 219 ? 25.769 40.519 25.023 0.00 0 A
|
||||
ATOM 1638 C CA . SER A . 219 ? 25.023 41.475 25.807 0.00 0 A
|
||||
ATOM 1641 C CB . SER A . 219 ? 25.796 41.724 27.105 0.00 0 A
|
||||
ATOM 1642 O OG . SER A . 219 ? 26.959 42.469 26.857 0.00 0 A
|
||||
ATOM 1204 N N ? ASP Axp 164 ? 29.062 29.235 24.428 -0.84 0 391 A
|
||||
ATOM 1205 C CA ? ASP Axp 164 ? 28.289 30.466 24.504 0.00 0 391 A
|
||||
ATOM 1206 C C ? ASP Axp 164 ? 27.100 30.422 23.545 0.00 0 391 A
|
||||
ATOM 1207 O O ? ASP Axp 164 ? 26.463 31.466 23.365 -2.55 0 391 A
|
||||
ATOM 1208 C CB ? ASP Axp 164 ? 29.178 31.688 24.167 0.00 0 391 A
|
||||
ATOM 1209 N N ? THR Axp 165 ? 26.804 29.250 22.931 0.00 0 392 A
|
||||
ATOM 1210 C CA ? THR Axp 165 ? 25.644 29.125 21.999 0.00 0 392 A
|
||||
ATOM 1211 C C ? THR Axp 165 ? 24.326 29.397 22.732 0.00 0 392 A
|
||||
ATOM 1212 O O ? THR Axp 165 ? 23.541 30.232 22.305 -2.14 0 392 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 1286 C C ? PRO Axp 175 ? 20.244 32.256 21.608 0.00 0 402 A
|
||||
ATOM 1291 N N ? ILE Axp 176 ? 20.859 33.260 22.267 0.00 0 403 A
|
||||
ATOM 1292 C CA ? ILE Axp 176 ? 20.637 34.711 22.002 0.00 0 403 A
|
||||
ATOM 1293 C C ? ILE Axp 176 ? 20.604 35.150 20.552 0.00 0 403 A
|
||||
ATOM 1295 C CB ? ILE Axp 176 ? 21.717 35.588 22.696 0.00 0 403 A
|
||||
ATOM 1299 N N ? LYS Axp 177 ? 21.604 34.670 19.815 0.00 0 404 A
|
||||
ATOM 1300 C CA ? LYS Axp 177 ? 21.829 35.087 18.428 0.00 0 404 A
|
||||
ATOM 1303 C CB ? LYS Axp 177 ? 23.257 34.714 18.002 0.00 0 404 A
|
||||
ATOM 1304 C CG ? LYS Axp 177 ? 24.269 35.792 18.311 0.00 0 404 A
|
||||
ATOM 1305 C CD ? LYS Axp 177 ? 25.713 35.218 18.453 0.00 0 404 A
|
||||
ATOM 1306 C CE ? LYS Axp 177 ? 26.638 36.392 18.974 0.00 0 404 A
|
||||
ATOM 1307 N NZ ? LYS Axp 177 ? 28.045 36.395 18.402 -5.21 0 404 A
|
||||
ATOM 1318 C CE3 ? TRP Axp 178 ? 22.147 31.051 17.645 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 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 1583 N N ? PRO Axp 212 ? 26.749 33.241 13.625 0.00 0 439 A
|
||||
ATOM 1586 O O ? PRO Axp 212 ? 27.163 35.309 15.349 -2.14 0 439 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 1609 N N ? GLY Axp 215 ? 31.958 37.588 16.536 -2.35 0 442 A
|
||||
ATOM 1610 C CA ? GLY Axp 215 ? 32.619 38.349 17.567 0.00 0 442 A
|
||||
ATOM 1611 C C ? GLY Axp 215 ? 31.790 39.345 18.361 0.00 0 442 A
|
||||
ATOM 1612 O O ? GLY Axp 215 ? 32.322 40.025 19.268 0.00 0 442 A
|
||||
ATOM 1613 N N ? ILE Axp 216 ? 30.504 39.488 18.032 0.00 0 443 A
|
||||
ATOM 1615 C C ? ILE Axp 216 ? 29.274 39.951 20.050 0.00 0 443 A
|
||||
ATOM 1616 O O ? ILE Axp 216 ? 28.714 38.833 20.120 -0.40 0 443 A
|
||||
ATOM 1621 N N ? ASP Axp 217 ? 29.581 40.653 21.147 0.00 0 444 A
|
||||
ATOM 1622 C CA ? ASP Axp 217 ? 29.148 40.081 22.440 0.00 0 444 A
|
||||
ATOM 1623 C C ? ASP Axp 217 ? 27.658 40.069 22.573 0.00 0 444 A
|
||||
ATOM 1625 C CB ? ASP Axp 217 ? 29.707 40.718 23.735 0.00 0 444 A
|
||||
ATOM 1626 C CG ? ASP Axp 217 ? 29.495 42.204 23.817 0.00 0 444 A
|
||||
ATOM 1628 O OD2 ? ASP Axp 217 ? 29.236 42.748 24.938 -5.36 0 444 A
|
||||
ATOM 1629 N N ? LEU Axp 218 ? 27.266 38.964 23.188 0.00 0 445 A
|
||||
ATOM 1630 C CA ? LEU Axp 218 ? 25.952 38.629 23.546 0.00 0 445 A
|
||||
ATOM 1631 C C ? LEU Axp 218 ? 25.155 39.717 24.180 0.00 0 445 A
|
||||
ATOM 1633 C CB ? LEU Axp 218 ? 25.982 37.405 24.438 0.00 0 445 A
|
||||
ATOM 1634 C CG ? LEU Axp 218 ? 26.546 36.235 23.630 0.00 0 445 A
|
||||
ATOM 1635 C CD1 ? LEU Axp 218 ? 26.663 34.961 24.461 0.00 0 445 A
|
||||
ATOM 1636 C CD2 ? LEU Axp 218 ? 25.660 35.987 22.435 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 1641 C CB ? SER Axp 219 ? 25.796 41.724 27.105 0.00 0 446 A
|
||||
ATOM 1642 O OG ? SER Axp 219 ? 26.959 42.469 26.857 0.00 0 446 A
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 25:
|
||||
6 - Hydrophobicity Score : 5.1667
|
||||
7 - Polarity Score : 5
|
||||
8 - Amino Acid based volume Score : 5.0000
|
||||
9 - Pocket volume (Monte Carlo) : 276.7805
|
||||
9 - Pocket volume (Monte Carlo) : 272.2723
|
||||
10 -Pocket volume (convex hull) : 4.5972
|
||||
11 - Charge Score : -2
|
||||
12 - Local hydrophobic density Score : 1.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,19 +37,20 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6291 O O . GLU D . 9 ? 72.604 3.890 48.729 0.00 0 D
|
||||
ATOM 6300 O O . MET D . 10 ? 74.107 7.374 51.316 -2.14 0 D
|
||||
ATOM 6293 C CG . GLU D . 9 ? 71.423 4.039 52.375 0.00 0 D
|
||||
ATOM 6312 O OE1 . GLU D . 11 ? 77.808 6.551 52.358 0.00 0 D
|
||||
ATOM 6299 C C . MET D . 10 ? 74.371 7.293 50.096 0.00 0 D
|
||||
ATOM 6305 N N . GLU D . 11 ? 75.439 7.869 49.548 -2.19 0 D
|
||||
ATOM 6309 C CB . GLU D . 11 ? 77.861 8.128 49.916 0.00 0 D
|
||||
ATOM 6510 C CE . LYS D . 36 ? 78.782 6.894 42.671 0.00 0 D
|
||||
ATOM 6511 N NZ . LYS D . 36 ? 78.219 5.612 42.198 0.00 0 D
|
||||
ATOM 6301 C CB . MET D . 10 ? 73.225 7.186 47.771 0.00 0 D
|
||||
ATOM 6335 O OD2 . ASP D . 14 ? 78.726 9.496 45.541 -2.55 0 D
|
||||
ATOM 6298 C CA . MET D . 10 ? 73.486 6.472 49.131 0.00 0 D
|
||||
ATOM 6491 C CZ2 . TRP D . 34 ? 73.535 8.757 43.118 0.00 0 D
|
||||
ATOM 6488 N NE1 . TRP D . 34 ? 75.151 10.418 44.105 -1.09 0 D
|
||||
ATOM 6291 O O ? GLU Dxp 9 ? 72.604 3.890 48.729 0.00 0 236 D
|
||||
ATOM 6300 O O ? MET Dxp 10 ? 74.107 7.374 51.316 -2.14 0 237 D
|
||||
ATOM 6293 C CG ? GLU Dxp 9 ? 71.423 4.039 52.375 0.00 0 236 D
|
||||
ATOM 6312 O OE1 ? GLU Dxp 11 ? 77.808 6.551 52.358 0.00 0 238 D
|
||||
ATOM 6299 C C ? MET Dxp 10 ? 74.371 7.293 50.096 0.00 0 237 D
|
||||
ATOM 6305 N N ? GLU Dxp 11 ? 75.439 7.869 49.548 -2.19 0 238 D
|
||||
ATOM 6309 C CB ? GLU Dxp 11 ? 77.861 8.128 49.916 0.00 0 238 D
|
||||
ATOM 6510 C CE ? LYS Dxp 36 ? 78.782 6.894 42.671 0.00 0 263 D
|
||||
ATOM 6511 N NZ ? LYS Dxp 36 ? 78.219 5.612 42.198 0.00 0 263 D
|
||||
ATOM 6301 C CB ? MET Dxp 10 ? 73.225 7.186 47.771 0.00 0 237 D
|
||||
ATOM 6335 O OD2 ? ASP Dxp 14 ? 78.726 9.496 45.541 -2.55 0 241 D
|
||||
ATOM 6298 C CA ? MET Dxp 10 ? 73.486 6.472 49.131 0.00 0 237 D
|
||||
ATOM 6491 C CZ2 ? TRP Dxp 34 ? 73.535 8.757 43.118 0.00 0 261 D
|
||||
ATOM 6488 N NE1 ? TRP Dxp 34 ? 75.151 10.418 44.105 -1.09 0 261 D
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,31 +15,32 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6290 C C . GLU D . 9 ? 71.915 4.628 49.430 0.00 0 D
|
||||
ATOM 6291 O O . GLU D . 9 ? 72.604 3.890 48.729 0.00 0 D
|
||||
ATOM 6292 C CB . GLU D . 9 ? 70.763 3.288 51.242 0.00 0 D
|
||||
ATOM 6293 C CG . GLU D . 9 ? 71.423 4.039 52.375 0.00 0 D
|
||||
ATOM 6297 N N . MET D . 10 ? 72.265 5.885 49.709 0.00 0 D
|
||||
ATOM 6298 C CA . MET D . 10 ? 73.486 6.472 49.131 0.00 0 D
|
||||
ATOM 6299 C C . MET D . 10 ? 74.371 7.293 50.096 0.00 0 D
|
||||
ATOM 6300 O O . MET D . 10 ? 74.107 7.374 51.316 -2.14 0 D
|
||||
ATOM 6301 C CB . MET D . 10 ? 73.225 7.186 47.771 0.00 0 D
|
||||
ATOM 6303 S SD . MET D . 10 ? 72.034 9.214 46.200 0.00 0 D
|
||||
ATOM 6304 C CE . MET D . 10 ? 73.478 10.172 46.696 0.00 0 D
|
||||
ATOM 6305 N N . GLU D . 11 ? 75.439 7.869 49.548 -2.19 0 D
|
||||
ATOM 6306 C CA . GLU D . 11 ? 76.441 8.484 50.396 0.00 0 D
|
||||
ATOM 6309 C CB . GLU D . 11 ? 77.861 8.128 49.916 0.00 0 D
|
||||
ATOM 6310 C CG . GLU D . 11 ? 78.934 8.247 51.025 0.00 0 D
|
||||
ATOM 6311 C CD . GLU D . 11 ? 78.901 7.095 52.047 0.00 0 D
|
||||
ATOM 6312 O OE1 . GLU D . 11 ? 77.808 6.551 52.358 0.00 0 D
|
||||
ATOM 6313 O OE2 . GLU D . 11 ? 79.993 6.732 52.542 0.00 0 D
|
||||
ATOM 6333 C CG . ASP D . 14 ? 78.386 10.697 45.659 0.00 0 D
|
||||
ATOM 6335 O OD2 . ASP D . 14 ? 78.726 9.496 45.541 -2.55 0 D
|
||||
ATOM 6488 N NE1 . TRP D . 34 ? 75.151 10.418 44.105 -1.09 0 D
|
||||
ATOM 6489 C CE2 . TRP D . 34 ? 74.096 10.029 43.321 0.00 0 D
|
||||
ATOM 6491 C CZ2 . TRP D . 34 ? 73.535 8.757 43.118 0.00 0 D
|
||||
ATOM 6509 C CD . LYS D . 36 ? 78.417 8.015 41.707 0.00 0 D
|
||||
ATOM 6510 C CE . LYS D . 36 ? 78.782 6.894 42.671 0.00 0 D
|
||||
ATOM 6511 N NZ . LYS D . 36 ? 78.219 5.612 42.198 0.00 0 D
|
||||
ATOM 6290 C C ? GLU Dxp 9 ? 71.915 4.628 49.430 0.00 0 236 D
|
||||
ATOM 6291 O O ? GLU Dxp 9 ? 72.604 3.890 48.729 0.00 0 236 D
|
||||
ATOM 6292 C CB ? GLU Dxp 9 ? 70.763 3.288 51.242 0.00 0 236 D
|
||||
ATOM 6293 C CG ? GLU Dxp 9 ? 71.423 4.039 52.375 0.00 0 236 D
|
||||
ATOM 6297 N N ? MET Dxp 10 ? 72.265 5.885 49.709 0.00 0 237 D
|
||||
ATOM 6298 C CA ? MET Dxp 10 ? 73.486 6.472 49.131 0.00 0 237 D
|
||||
ATOM 6299 C C ? MET Dxp 10 ? 74.371 7.293 50.096 0.00 0 237 D
|
||||
ATOM 6300 O O ? MET Dxp 10 ? 74.107 7.374 51.316 -2.14 0 237 D
|
||||
ATOM 6301 C CB ? MET Dxp 10 ? 73.225 7.186 47.771 0.00 0 237 D
|
||||
ATOM 6303 S SD ? MET Dxp 10 ? 72.034 9.214 46.200 0.00 0 237 D
|
||||
ATOM 6304 C CE ? MET Dxp 10 ? 73.478 10.172 46.696 0.00 0 237 D
|
||||
ATOM 6305 N N ? GLU Dxp 11 ? 75.439 7.869 49.548 -2.19 0 238 D
|
||||
ATOM 6306 C CA ? GLU Dxp 11 ? 76.441 8.484 50.396 0.00 0 238 D
|
||||
ATOM 6309 C CB ? GLU Dxp 11 ? 77.861 8.128 49.916 0.00 0 238 D
|
||||
ATOM 6310 C CG ? GLU Dxp 11 ? 78.934 8.247 51.025 0.00 0 238 D
|
||||
ATOM 6311 C CD ? GLU Dxp 11 ? 78.901 7.095 52.047 0.00 0 238 D
|
||||
ATOM 6312 O OE1 ? GLU Dxp 11 ? 77.808 6.551 52.358 0.00 0 238 D
|
||||
ATOM 6313 O OE2 ? GLU Dxp 11 ? 79.993 6.732 52.542 0.00 0 238 D
|
||||
ATOM 6333 C CG ? ASP Dxp 14 ? 78.386 10.697 45.659 0.00 0 241 D
|
||||
ATOM 6335 O OD2 ? ASP Dxp 14 ? 78.726 9.496 45.541 -2.55 0 241 D
|
||||
ATOM 6488 N NE1 ? TRP Dxp 34 ? 75.151 10.418 44.105 -1.09 0 261 D
|
||||
ATOM 6489 C CE2 ? TRP Dxp 34 ? 74.096 10.029 43.321 0.00 0 261 D
|
||||
ATOM 6491 C CZ2 ? TRP Dxp 34 ? 73.535 8.757 43.118 0.00 0 261 D
|
||||
ATOM 6509 C CD ? LYS Dxp 36 ? 78.417 8.015 41.707 0.00 0 263 D
|
||||
ATOM 6510 C CE ? LYS Dxp 36 ? 78.782 6.894 42.671 0.00 0 263 D
|
||||
ATOM 6511 N NZ ? LYS Dxp 36 ? 78.219 5.612 42.198 0.00 0 263 D
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 26:
|
||||
6 - Hydrophobicity Score : 57.6667
|
||||
7 - Polarity Score : 0
|
||||
8 - Amino Acid based volume Score : 3.5833
|
||||
9 - Pocket volume (Monte Carlo) : 227.3031
|
||||
9 - Pocket volume (Monte Carlo) : 231.5366
|
||||
10 -Pocket volume (convex hull) : 15.0678
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 38.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,32 +37,33 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1821 C CG1 . VAL A . 241 ? 18.722 33.273 0.801 0.00 0 A
|
||||
ATOM 824 N N . LEU A . 114 ? 19.877 26.311 -1.669 0.00 0 A
|
||||
ATOM 818 C C . LEU A . 113 ? 20.351 26.072 -0.464 0.00 0 A
|
||||
ATOM 825 C CA . LEU A . 114 ? 18.529 26.785 -1.887 0.00 0 A
|
||||
ATOM 798 C CA . ALA A . 110 ? 24.131 27.516 -4.659 0.00 0 A
|
||||
ATOM 1805 C CD . PRO A . 238 ? 21.822 33.590 -2.836 0.00 0 A
|
||||
ATOM 1792 O O . GLY A . 236 ? 25.501 33.661 -3.290 -6.17 0 A
|
||||
ATOM 801 C CB . ALA A . 110 ? 24.277 28.499 -5.862 0.00 0 A
|
||||
ATOM 819 O O . LEU A . 113 ? 19.663 26.116 0.542 -1.07 0 A
|
||||
ATOM 856 C CB . ALA A . 117 ? 16.641 27.654 2.208 0.00 0 A
|
||||
ATOM 1539 C CG2 . ILE A . 205 ? 21.953 27.141 3.249 0.00 0 A
|
||||
ATOM 1509 C CD2 . LEU A . 202 ? 16.995 30.754 4.286 0.00 0 A
|
||||
ATOM 1505 O O . LEU A . 202 ? 21.436 31.217 5.146 -3.21 0 A
|
||||
ATOM 820 C CB . LEU A . 113 ? 22.728 26.946 -0.496 0.00 0 A
|
||||
ATOM 830 C CD1 . LEU A . 114 ? 17.000 29.244 -2.786 0.00 0 A
|
||||
ATOM 2030 C CE1 . PHE A . 266 ? 15.255 30.669 0.284 0.00 0 A
|
||||
ATOM 828 C CB . LEU A . 114 ? 18.476 27.301 -3.305 0.00 0 A
|
||||
ATOM 1804 C CG . PRO A . 238 ? 21.078 33.317 -4.111 0.00 0 A
|
||||
ATOM 1822 C CG2 . VAL A . 241 ? 17.795 32.913 -1.514 0.00 0 A
|
||||
ATOM 800 O O . ALA A . 110 ? 21.862 27.166 -3.931 -1.07 0 A
|
||||
ATOM 1545 C CB . ALA A . 206 ? 24.087 32.253 2.900 0.00 0 A
|
||||
ATOM 1541 N N . ALA A . 206 ? 24.014 29.985 3.998 0.00 0 A
|
||||
ATOM 1798 S SG . CYS A . 237 ? 22.030 35.316 0.634 0.00 0 A
|
||||
ATOM 1794 C CA . CYS A . 237 ? 24.026 34.922 -1.329 0.00 0 A
|
||||
ATOM 1544 O O . ALA A . 206 ? 26.983 31.382 2.492 -3.21 0 A
|
||||
ATOM 1542 C CA . ALA A . 206 ? 24.748 30.821 3.023 0.00 0 A
|
||||
ATOM 822 C CD1 . LEU A . 113 ? 25.012 27.872 -0.209 0.00 0 A
|
||||
ATOM 1821 C CG1 ? VAL Axp 241 ? 18.722 33.273 0.801 0.00 0 468 A
|
||||
ATOM 824 N N ? LEU Axp 114 ? 19.877 26.311 -1.669 0.00 0 341 A
|
||||
ATOM 818 C C ? LEU Axp 113 ? 20.351 26.072 -0.464 0.00 0 340 A
|
||||
ATOM 825 C CA ? LEU Axp 114 ? 18.529 26.785 -1.887 0.00 0 341 A
|
||||
ATOM 798 C CA ? ALA Axp 110 ? 24.131 27.516 -4.659 0.00 0 337 A
|
||||
ATOM 1805 C CD ? PRO Axp 238 ? 21.822 33.590 -2.836 0.00 0 465 A
|
||||
ATOM 1792 O O ? GLY Axp 236 ? 25.501 33.661 -3.290 -6.17 0 463 A
|
||||
ATOM 801 C CB ? ALA Axp 110 ? 24.277 28.499 -5.862 0.00 0 337 A
|
||||
ATOM 819 O O ? LEU Axp 113 ? 19.663 26.116 0.542 -1.07 0 340 A
|
||||
ATOM 856 C CB ? ALA Axp 117 ? 16.641 27.654 2.208 0.00 0 344 A
|
||||
ATOM 1539 C CG2 ? ILE Axp 205 ? 21.953 27.141 3.249 0.00 0 432 A
|
||||
ATOM 1509 C CD2 ? LEU Axp 202 ? 16.995 30.754 4.286 0.00 0 429 A
|
||||
ATOM 1505 O O ? LEU Axp 202 ? 21.436 31.217 5.146 -3.21 0 429 A
|
||||
ATOM 820 C CB ? LEU Axp 113 ? 22.728 26.946 -0.496 0.00 0 340 A
|
||||
ATOM 830 C CD1 ? LEU Axp 114 ? 17.000 29.244 -2.786 0.00 0 341 A
|
||||
ATOM 2030 C CE1 ? PHE Axp 266 ? 15.255 30.669 0.284 0.00 0 493 A
|
||||
ATOM 828 C CB ? LEU Axp 114 ? 18.476 27.301 -3.305 0.00 0 341 A
|
||||
ATOM 1804 C CG ? PRO Axp 238 ? 21.078 33.317 -4.111 0.00 0 465 A
|
||||
ATOM 1822 C CG2 ? VAL Axp 241 ? 17.795 32.913 -1.514 0.00 0 468 A
|
||||
ATOM 800 O O ? ALA Axp 110 ? 21.862 27.166 -3.931 -1.07 0 337 A
|
||||
ATOM 1545 C CB ? ALA Axp 206 ? 24.087 32.253 2.900 0.00 0 433 A
|
||||
ATOM 1541 N N ? ALA Axp 206 ? 24.014 29.985 3.998 0.00 0 433 A
|
||||
ATOM 1798 S SG ? CYS Axp 237 ? 22.030 35.316 0.634 0.00 0 464 A
|
||||
ATOM 1794 C CA ? CYS Axp 237 ? 24.026 34.922 -1.329 0.00 0 464 A
|
||||
ATOM 1544 O O ? ALA Axp 206 ? 26.983 31.382 2.492 -3.21 0 433 A
|
||||
ATOM 1542 C CA ? ALA Axp 206 ? 24.748 30.821 3.023 0.00 0 433 A
|
||||
ATOM 822 C CD1 ? LEU Axp 113 ? 25.012 27.872 -0.209 0.00 0 340 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,54 +15,55 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 797 N N . ALA A . 110 ? 25.276 26.616 -4.638 -1.51 0 A
|
||||
ATOM 798 C CA . ALA A . 110 ? 24.131 27.516 -4.659 0.00 0 A
|
||||
ATOM 799 C C . ALA A . 110 ? 22.743 26.831 -4.716 0.00 0 A
|
||||
ATOM 800 O O . ALA A . 110 ? 21.862 27.166 -3.931 -1.07 0 A
|
||||
ATOM 801 C CB . ALA A . 110 ? 24.277 28.499 -5.862 0.00 0 A
|
||||
ATOM 817 C CA . LEU A . 113 ? 21.830 25.699 -0.438 0.00 0 A
|
||||
ATOM 818 C C . LEU A . 113 ? 20.351 26.072 -0.464 0.00 0 A
|
||||
ATOM 819 O O . LEU A . 113 ? 19.663 26.116 0.542 -1.07 0 A
|
||||
ATOM 820 C CB . LEU A . 113 ? 22.728 26.946 -0.496 0.00 0 A
|
||||
ATOM 821 C CG . LEU A . 113 ? 24.241 26.609 -0.297 0.00 0 A
|
||||
ATOM 822 C CD1 . LEU A . 113 ? 25.012 27.872 -0.209 0.00 0 A
|
||||
ATOM 824 N N . LEU A . 114 ? 19.877 26.311 -1.669 0.00 0 A
|
||||
ATOM 825 C CA . LEU A . 114 ? 18.529 26.785 -1.887 0.00 0 A
|
||||
ATOM 827 O O . LEU A . 114 ? 16.580 25.881 -0.904 0.00 0 A
|
||||
ATOM 828 C CB . LEU A . 114 ? 18.476 27.301 -3.305 0.00 0 A
|
||||
ATOM 829 C CG . LEU A . 114 ? 17.265 28.058 -3.739 0.00 0 A
|
||||
ATOM 830 C CD1 . LEU A . 114 ? 17.000 29.244 -2.786 0.00 0 A
|
||||
ATOM 831 C CD2 . LEU A . 114 ? 17.621 28.502 -5.177 0.00 0 A
|
||||
ATOM 856 C CB . ALA A . 117 ? 16.641 27.654 2.208 0.00 0 A
|
||||
ATOM 1503 C CA . LEU A . 202 ? 19.270 31.160 6.206 0.00 0 A
|
||||
ATOM 1504 C C . LEU A . 202 ? 20.726 31.628 6.075 0.00 0 A
|
||||
ATOM 1505 O O . LEU A . 202 ? 21.436 31.217 5.146 -3.21 0 A
|
||||
ATOM 1506 C CB . LEU A . 202 ? 18.358 32.297 5.678 0.00 0 A
|
||||
ATOM 1509 C CD2 . LEU A . 202 ? 16.995 30.754 4.286 0.00 0 A
|
||||
ATOM 1535 C C . ILE A . 205 ? 24.224 28.698 4.198 0.00 0 A
|
||||
ATOM 1537 C CB . ILE A . 205 ? 21.844 27.691 4.617 0.00 0 A
|
||||
ATOM 1539 C CG2 . ILE A . 205 ? 21.953 27.141 3.249 0.00 0 A
|
||||
ATOM 1540 C CD1 . ILE A . 205 ? 19.543 26.545 5.231 0.00 0 A
|
||||
ATOM 1541 N N . ALA A . 206 ? 24.014 29.985 3.998 0.00 0 A
|
||||
ATOM 1542 C CA . ALA A . 206 ? 24.748 30.821 3.023 0.00 0 A
|
||||
ATOM 1543 C C . ALA A . 206 ? 26.201 31.004 3.353 0.00 0 A
|
||||
ATOM 1544 O O . ALA A . 206 ? 26.983 31.382 2.492 -3.21 0 A
|
||||
ATOM 1545 C CB . ALA A . 206 ? 24.087 32.253 2.900 0.00 0 A
|
||||
ATOM 1783 O O . GLU A . 235 ? 28.595 34.381 -0.451 -0.95 0 A
|
||||
ATOM 1791 C C . GLY A . 236 ? 26.040 34.560 -2.661 0.00 0 A
|
||||
ATOM 1792 O O . GLY A . 236 ? 25.501 33.661 -3.290 -6.17 0 A
|
||||
ATOM 1793 N N . CYS A . 237 ? 25.399 35.253 -1.728 0.00 0 A
|
||||
ATOM 1794 C CA . CYS A . 237 ? 24.026 34.922 -1.329 0.00 0 A
|
||||
ATOM 1797 C CB . CYS A . 237 ? 23.762 35.291 0.152 0.00 0 A
|
||||
ATOM 1798 S SG . CYS A . 237 ? 22.030 35.316 0.634 0.00 0 A
|
||||
ATOM 1799 N N . PRO A . 238 ? 22.157 35.032 -2.930 0.00 0 A
|
||||
ATOM 1804 C CG . PRO A . 238 ? 21.078 33.317 -4.111 0.00 0 A
|
||||
ATOM 1805 C CD . PRO A . 238 ? 21.822 33.590 -2.836 0.00 0 A
|
||||
ATOM 1820 C CB . VAL A . 241 ? 18.354 33.953 -0.560 0.00 0 A
|
||||
ATOM 1821 C CG1 . VAL A . 241 ? 18.722 33.273 0.801 0.00 0 A
|
||||
ATOM 1822 C CG2 . VAL A . 241 ? 17.795 32.913 -1.514 0.00 0 A
|
||||
ATOM 2028 C CD1 . PHE A . 266 ? 14.325 29.916 -0.423 0.00 0 A
|
||||
ATOM 2030 C CE1 . PHE A . 266 ? 15.255 30.669 0.284 0.00 0 A
|
||||
ATOM 2032 C CZ . PHE A . 266 ? 14.987 31.067 1.550 0.00 0 A
|
||||
ATOM 797 N N ? ALA Axp 110 ? 25.276 26.616 -4.638 -1.51 0 337 A
|
||||
ATOM 798 C CA ? ALA Axp 110 ? 24.131 27.516 -4.659 0.00 0 337 A
|
||||
ATOM 799 C C ? ALA Axp 110 ? 22.743 26.831 -4.716 0.00 0 337 A
|
||||
ATOM 800 O O ? ALA Axp 110 ? 21.862 27.166 -3.931 -1.07 0 337 A
|
||||
ATOM 801 C CB ? ALA Axp 110 ? 24.277 28.499 -5.862 0.00 0 337 A
|
||||
ATOM 817 C CA ? LEU Axp 113 ? 21.830 25.699 -0.438 0.00 0 340 A
|
||||
ATOM 818 C C ? LEU Axp 113 ? 20.351 26.072 -0.464 0.00 0 340 A
|
||||
ATOM 819 O O ? LEU Axp 113 ? 19.663 26.116 0.542 -1.07 0 340 A
|
||||
ATOM 820 C CB ? LEU Axp 113 ? 22.728 26.946 -0.496 0.00 0 340 A
|
||||
ATOM 821 C CG ? LEU Axp 113 ? 24.241 26.609 -0.297 0.00 0 340 A
|
||||
ATOM 822 C CD1 ? LEU Axp 113 ? 25.012 27.872 -0.209 0.00 0 340 A
|
||||
ATOM 824 N N ? LEU Axp 114 ? 19.877 26.311 -1.669 0.00 0 341 A
|
||||
ATOM 825 C CA ? LEU Axp 114 ? 18.529 26.785 -1.887 0.00 0 341 A
|
||||
ATOM 827 O O ? LEU Axp 114 ? 16.580 25.881 -0.904 0.00 0 341 A
|
||||
ATOM 828 C CB ? LEU Axp 114 ? 18.476 27.301 -3.305 0.00 0 341 A
|
||||
ATOM 829 C CG ? LEU Axp 114 ? 17.265 28.058 -3.739 0.00 0 341 A
|
||||
ATOM 830 C CD1 ? LEU Axp 114 ? 17.000 29.244 -2.786 0.00 0 341 A
|
||||
ATOM 831 C CD2 ? LEU Axp 114 ? 17.621 28.502 -5.177 0.00 0 341 A
|
||||
ATOM 856 C CB ? ALA Axp 117 ? 16.641 27.654 2.208 0.00 0 344 A
|
||||
ATOM 1503 C CA ? LEU Axp 202 ? 19.270 31.160 6.206 0.00 0 429 A
|
||||
ATOM 1504 C C ? LEU Axp 202 ? 20.726 31.628 6.075 0.00 0 429 A
|
||||
ATOM 1505 O O ? LEU Axp 202 ? 21.436 31.217 5.146 -3.21 0 429 A
|
||||
ATOM 1506 C CB ? LEU Axp 202 ? 18.358 32.297 5.678 0.00 0 429 A
|
||||
ATOM 1509 C CD2 ? LEU Axp 202 ? 16.995 30.754 4.286 0.00 0 429 A
|
||||
ATOM 1535 C C ? ILE Axp 205 ? 24.224 28.698 4.198 0.00 0 432 A
|
||||
ATOM 1537 C CB ? ILE Axp 205 ? 21.844 27.691 4.617 0.00 0 432 A
|
||||
ATOM 1539 C CG2 ? ILE Axp 205 ? 21.953 27.141 3.249 0.00 0 432 A
|
||||
ATOM 1540 C CD1 ? ILE Axp 205 ? 19.543 26.545 5.231 0.00 0 432 A
|
||||
ATOM 1541 N N ? ALA Axp 206 ? 24.014 29.985 3.998 0.00 0 433 A
|
||||
ATOM 1542 C CA ? ALA Axp 206 ? 24.748 30.821 3.023 0.00 0 433 A
|
||||
ATOM 1543 C C ? ALA Axp 206 ? 26.201 31.004 3.353 0.00 0 433 A
|
||||
ATOM 1544 O O ? ALA Axp 206 ? 26.983 31.382 2.492 -3.21 0 433 A
|
||||
ATOM 1545 C CB ? ALA Axp 206 ? 24.087 32.253 2.900 0.00 0 433 A
|
||||
ATOM 1783 O O ? GLU Axp 235 ? 28.595 34.381 -0.451 -0.95 0 462 A
|
||||
ATOM 1791 C C ? GLY Axp 236 ? 26.040 34.560 -2.661 0.00 0 463 A
|
||||
ATOM 1792 O O ? GLY Axp 236 ? 25.501 33.661 -3.290 -6.17 0 463 A
|
||||
ATOM 1793 N N ? CYS Axp 237 ? 25.399 35.253 -1.728 0.00 0 464 A
|
||||
ATOM 1794 C CA ? CYS Axp 237 ? 24.026 34.922 -1.329 0.00 0 464 A
|
||||
ATOM 1797 C CB ? CYS Axp 237 ? 23.762 35.291 0.152 0.00 0 464 A
|
||||
ATOM 1798 S SG ? CYS Axp 237 ? 22.030 35.316 0.634 0.00 0 464 A
|
||||
ATOM 1799 N N ? PRO Axp 238 ? 22.157 35.032 -2.930 0.00 0 465 A
|
||||
ATOM 1804 C CG ? PRO Axp 238 ? 21.078 33.317 -4.111 0.00 0 465 A
|
||||
ATOM 1805 C CD ? PRO Axp 238 ? 21.822 33.590 -2.836 0.00 0 465 A
|
||||
ATOM 1820 C CB ? VAL Axp 241 ? 18.354 33.953 -0.560 0.00 0 468 A
|
||||
ATOM 1821 C CG1 ? VAL Axp 241 ? 18.722 33.273 0.801 0.00 0 468 A
|
||||
ATOM 1822 C CG2 ? VAL Axp 241 ? 17.795 32.913 -1.514 0.00 0 468 A
|
||||
ATOM 2028 C CD1 ? PHE Axp 266 ? 14.325 29.916 -0.423 0.00 0 493 A
|
||||
ATOM 2030 C CE1 ? PHE Axp 266 ? 15.255 30.669 0.284 0.00 0 493 A
|
||||
ATOM 2032 C CZ ? PHE Axp 266 ? 14.987 31.067 1.550 0.00 0 493 A
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 27:
|
||||
6 - Hydrophobicity Score : -21.2500
|
||||
7 - Polarity Score : 3
|
||||
8 - Amino Acid based volume Score : 3.7500
|
||||
9 - Pocket volume (Monte Carlo) : 244.3582
|
||||
9 - Pocket volume (Monte Carlo) : 231.2226
|
||||
10 -Pocket volume (convex hull) : 8.0231
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 8.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,21 +37,22 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1256 C CA . GLY A . 171 ? 17.074 29.084 34.902 0.00 0 A
|
||||
ATOM 3772 C CB . GLU B . 223 ? 20.899 28.443 38.451 0.00 0 B
|
||||
ATOM 3769 C CA . GLU B . 223 ? 19.756 29.026 39.321 0.00 0 B
|
||||
ATOM 3800 O OE1 . GLU B . 226 ? 14.870 27.408 38.360 -0.81 0 B
|
||||
ATOM 1258 O O . GLY A . 171 ? 17.211 27.237 33.384 0.00 0 A
|
||||
ATOM 3810 N NZ . LYS B . 227 ? 18.871 22.046 40.724 0.00 0 B
|
||||
ATOM 3799 C CD . GLU B . 226 ? 13.993 27.306 39.282 0.00 0 B
|
||||
ATOM 3798 C CG . GLU B . 226 ? 14.425 27.213 40.755 0.00 0 B
|
||||
ATOM 3809 C CE . LYS B . 227 ? 19.628 23.270 41.089 0.00 0 B
|
||||
ATOM 3774 C CD . GLU B . 223 ? 21.775 28.184 36.070 0.00 0 B
|
||||
ATOM 3775 O OE1 . GLU B . 223 ? 22.737 27.521 36.550 0.00 0 B
|
||||
ATOM 3771 O O . GLU B . 223 ? 19.336 27.833 41.335 0.00 0 B
|
||||
ATOM 3797 C CB . GLU B . 226 ? 15.576 28.210 41.069 0.00 0 B
|
||||
ATOM 3773 C CG . GLU B . 223 ? 20.865 28.953 37.013 0.00 0 B
|
||||
ATOM 3808 C CD . LYS B . 227 ? 19.254 23.527 42.569 0.00 0 B
|
||||
ATOM 3796 O O . GLU B . 226 ? 15.035 26.681 43.850 0.00 0 B
|
||||
ATOM 1256 C CA ? GLY Axp 171 ? 17.074 29.084 34.902 0.00 0 398 A
|
||||
ATOM 3772 C CB ? GLU Bxp 223 ? 20.899 28.443 38.451 0.00 0 450 B
|
||||
ATOM 3769 C CA ? GLU Bxp 223 ? 19.756 29.026 39.321 0.00 0 450 B
|
||||
ATOM 3800 O OE1 ? GLU Bxp 226 ? 14.870 27.408 38.360 -0.81 0 453 B
|
||||
ATOM 1258 O O ? GLY Axp 171 ? 17.211 27.237 33.384 0.00 0 398 A
|
||||
ATOM 3810 N NZ ? LYS Bxp 227 ? 18.871 22.046 40.724 0.00 0 454 B
|
||||
ATOM 3799 C CD ? GLU Bxp 226 ? 13.993 27.306 39.282 0.00 0 453 B
|
||||
ATOM 3798 C CG ? GLU Bxp 226 ? 14.425 27.213 40.755 0.00 0 453 B
|
||||
ATOM 3809 C CE ? LYS Bxp 227 ? 19.628 23.270 41.089 0.00 0 454 B
|
||||
ATOM 3774 C CD ? GLU Bxp 223 ? 21.775 28.184 36.070 0.00 0 450 B
|
||||
ATOM 3775 O OE1 ? GLU Bxp 223 ? 22.737 27.521 36.550 0.00 0 450 B
|
||||
ATOM 3771 O O ? GLU Bxp 223 ? 19.336 27.833 41.335 0.00 0 450 B
|
||||
ATOM 3797 C CB ? GLU Bxp 226 ? 15.576 28.210 41.069 0.00 0 453 B
|
||||
ATOM 3773 C CG ? GLU Bxp 223 ? 20.865 28.953 37.013 0.00 0 450 B
|
||||
ATOM 3808 C CD ? LYS Bxp 227 ? 19.254 23.527 42.569 0.00 0 454 B
|
||||
ATOM 3796 O O ? GLU Bxp 226 ? 15.035 26.681 43.850 0.00 0 453 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,32 +15,33 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1256 C CA . GLY A . 171 ? 17.074 29.084 34.902 0.00 0 A
|
||||
ATOM 1257 C C . GLY A . 171 ? 16.881 28.422 33.539 0.00 0 A
|
||||
ATOM 1258 O O . GLY A . 171 ? 17.211 27.237 33.384 0.00 0 A
|
||||
ATOM 3768 N N . GLU B . 223 ? 19.652 30.471 39.123 0.00 0 B
|
||||
ATOM 3769 C CA . GLU B . 223 ? 19.756 29.026 39.321 0.00 0 B
|
||||
ATOM 3770 C C . GLU B . 223 ? 19.994 28.706 40.771 0.00 0 B
|
||||
ATOM 3771 O O . GLU B . 223 ? 19.336 27.833 41.335 0.00 0 B
|
||||
ATOM 3772 C CB . GLU B . 223 ? 20.899 28.443 38.451 0.00 0 B
|
||||
ATOM 3773 C CG . GLU B . 223 ? 20.865 28.953 37.013 0.00 0 B
|
||||
ATOM 3774 C CD . GLU B . 223 ? 21.775 28.184 36.070 0.00 0 B
|
||||
ATOM 3775 O OE1 . GLU B . 223 ? 22.737 27.521 36.550 0.00 0 B
|
||||
ATOM 3776 O OE2 . GLU B . 223 ? 21.549 28.266 34.820 0.00 0 B
|
||||
ATOM 3794 C CA . GLU B . 226 ? 15.782 28.535 42.552 0.00 0 B
|
||||
ATOM 3795 C C . GLU B . 226 ? 16.011 27.275 43.405 0.00 0 B
|
||||
ATOM 3796 O O . GLU B . 226 ? 15.035 26.681 43.850 0.00 0 B
|
||||
ATOM 3797 C CB . GLU B . 226 ? 15.576 28.210 41.069 0.00 0 B
|
||||
ATOM 3798 C CG . GLU B . 226 ? 14.425 27.213 40.755 0.00 0 B
|
||||
ATOM 3799 C CD . GLU B . 226 ? 13.993 27.306 39.282 0.00 0 B
|
||||
ATOM 3800 O OE1 . GLU B . 226 ? 14.870 27.408 38.360 -0.81 0 B
|
||||
ATOM 3801 O OE2 . GLU B . 226 ? 12.770 27.280 39.032 -3.35 0 B
|
||||
ATOM 3802 N N . LYS B . 227 ? 17.281 26.917 43.674 0.00 0 B
|
||||
ATOM 3803 C CA . LYS B . 227 ? 17.638 25.810 44.612 0.00 0 B
|
||||
ATOM 3806 C CB . LYS B . 227 ? 19.009 25.214 44.314 0.00 0 B
|
||||
ATOM 3807 C CG . LYS B . 227 ? 19.331 24.982 42.891 0.00 0 B
|
||||
ATOM 3808 C CD . LYS B . 227 ? 19.254 23.527 42.569 0.00 0 B
|
||||
ATOM 3809 C CE . LYS B . 227 ? 19.628 23.270 41.089 0.00 0 B
|
||||
ATOM 3810 N NZ . LYS B . 227 ? 18.871 22.046 40.724 0.00 0 B
|
||||
ATOM 1256 C CA ? GLY Axp 171 ? 17.074 29.084 34.902 0.00 0 398 A
|
||||
ATOM 1257 C C ? GLY Axp 171 ? 16.881 28.422 33.539 0.00 0 398 A
|
||||
ATOM 1258 O O ? GLY Axp 171 ? 17.211 27.237 33.384 0.00 0 398 A
|
||||
ATOM 3768 N N ? GLU Bxp 223 ? 19.652 30.471 39.123 0.00 0 450 B
|
||||
ATOM 3769 C CA ? GLU Bxp 223 ? 19.756 29.026 39.321 0.00 0 450 B
|
||||
ATOM 3770 C C ? GLU Bxp 223 ? 19.994 28.706 40.771 0.00 0 450 B
|
||||
ATOM 3771 O O ? GLU Bxp 223 ? 19.336 27.833 41.335 0.00 0 450 B
|
||||
ATOM 3772 C CB ? GLU Bxp 223 ? 20.899 28.443 38.451 0.00 0 450 B
|
||||
ATOM 3773 C CG ? GLU Bxp 223 ? 20.865 28.953 37.013 0.00 0 450 B
|
||||
ATOM 3774 C CD ? GLU Bxp 223 ? 21.775 28.184 36.070 0.00 0 450 B
|
||||
ATOM 3775 O OE1 ? GLU Bxp 223 ? 22.737 27.521 36.550 0.00 0 450 B
|
||||
ATOM 3776 O OE2 ? GLU Bxp 223 ? 21.549 28.266 34.820 0.00 0 450 B
|
||||
ATOM 3794 C CA ? GLU Bxp 226 ? 15.782 28.535 42.552 0.00 0 453 B
|
||||
ATOM 3795 C C ? GLU Bxp 226 ? 16.011 27.275 43.405 0.00 0 453 B
|
||||
ATOM 3796 O O ? GLU Bxp 226 ? 15.035 26.681 43.850 0.00 0 453 B
|
||||
ATOM 3797 C CB ? GLU Bxp 226 ? 15.576 28.210 41.069 0.00 0 453 B
|
||||
ATOM 3798 C CG ? GLU Bxp 226 ? 14.425 27.213 40.755 0.00 0 453 B
|
||||
ATOM 3799 C CD ? GLU Bxp 226 ? 13.993 27.306 39.282 0.00 0 453 B
|
||||
ATOM 3800 O OE1 ? GLU Bxp 226 ? 14.870 27.408 38.360 -0.81 0 453 B
|
||||
ATOM 3801 O OE2 ? GLU Bxp 226 ? 12.770 27.280 39.032 -3.35 0 453 B
|
||||
ATOM 3802 N N ? LYS Bxp 227 ? 17.281 26.917 43.674 0.00 0 454 B
|
||||
ATOM 3803 C CA ? LYS Bxp 227 ? 17.638 25.810 44.612 0.00 0 454 B
|
||||
ATOM 3806 C CB ? LYS Bxp 227 ? 19.009 25.214 44.314 0.00 0 454 B
|
||||
ATOM 3807 C CG ? LYS Bxp 227 ? 19.331 24.982 42.891 0.00 0 454 B
|
||||
ATOM 3808 C CD ? LYS Bxp 227 ? 19.254 23.527 42.569 0.00 0 454 B
|
||||
ATOM 3809 C CE ? LYS Bxp 227 ? 19.628 23.270 41.089 0.00 0 454 B
|
||||
ATOM 3810 N NZ ? LYS Bxp 227 ? 18.871 22.046 40.724 0.00 0 454 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 28:
|
||||
6 - Hydrophobicity Score : 47.8000
|
||||
7 - Polarity Score : 2
|
||||
8 - Amino Acid based volume Score : 4.6000
|
||||
9 - Pocket volume (Monte Carlo) : 153.5727
|
||||
9 - Pocket volume (Monte Carlo) : 150.8492
|
||||
10 -Pocket volume (convex hull) : 1.1933
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 5.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,17 +37,18 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5155 C C . ASN C . 131 ? 49.791 69.967 16.216 0.00 0 C
|
||||
ATOM 5164 O O . PHE C . 132 ? 48.967 66.829 17.018 0.00 0 C
|
||||
ATOM 5154 C CA . ASN C . 131 ? 49.335 70.969 17.293 0.00 0 C
|
||||
ATOM 5156 O O . ASN C . 131 ? 49.458 70.110 15.000 -2.55 0 C
|
||||
ATOM 5177 C CG1 . ILE C . 133 ? 46.547 66.252 14.171 0.00 0 C
|
||||
ATOM 5179 C CD1 . ILE C . 133 ? 45.747 66.718 12.918 0.00 0 C
|
||||
ATOM 5159 O OD1 . ASN C . 131 ? 46.848 72.862 17.330 0.00 0 C
|
||||
ATOM 5600 C CG1 . ILE C . 191 ? 45.611 66.019 19.250 0.00 0 C
|
||||
ATOM 5129 O O . GLU C . 128 ? 48.054 70.332 20.849 -1.48 0 C
|
||||
ATOM 5595 N N . ILE C . 191 ? 43.539 65.578 16.244 0.00 0 C
|
||||
ATOM 5599 C CB . ILE C . 191 ? 44.408 66.418 18.397 0.00 0 C
|
||||
ATOM 5601 C CG2 . ILE C . 191 ? 43.280 67.132 19.172 0.00 0 C
|
||||
ATOM 5155 C C ? ASN Cxp 131 ? 49.791 69.967 16.216 0.00 0 358 C
|
||||
ATOM 5164 O O ? PHE Cxp 132 ? 48.967 66.829 17.018 0.00 0 359 C
|
||||
ATOM 5154 C CA ? ASN Cxp 131 ? 49.335 70.969 17.293 0.00 0 358 C
|
||||
ATOM 5156 O O ? ASN Cxp 131 ? 49.458 70.110 15.000 -2.55 0 358 C
|
||||
ATOM 5177 C CG1 ? ILE Cxp 133 ? 46.547 66.252 14.171 0.00 0 360 C
|
||||
ATOM 5179 C CD1 ? ILE Cxp 133 ? 45.747 66.718 12.918 0.00 0 360 C
|
||||
ATOM 5159 O OD1 ? ASN Cxp 131 ? 46.848 72.862 17.330 0.00 0 358 C
|
||||
ATOM 5600 C CG1 ? ILE Cxp 191 ? 45.611 66.019 19.250 0.00 0 418 C
|
||||
ATOM 5129 O O ? GLU Cxp 128 ? 48.054 70.332 20.849 -1.48 0 355 C
|
||||
ATOM 5595 N N ? ILE Cxp 191 ? 43.539 65.578 16.244 0.00 0 418 C
|
||||
ATOM 5599 C CB ? ILE Cxp 191 ? 44.408 66.418 18.397 0.00 0 418 C
|
||||
ATOM 5601 C CG2 ? ILE Cxp 191 ? 43.280 67.132 19.172 0.00 0 418 C
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,29 +15,30 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5121 O O . LEU C . 127 ? 50.397 68.122 19.530 0.00 0 C
|
||||
ATOM 5127 C CA . GLU C . 128 ? 48.268 67.988 21.395 0.00 0 C
|
||||
ATOM 5128 C C . GLU C . 128 ? 48.593 69.482 21.560 0.00 0 C
|
||||
ATOM 5129 O O . GLU C . 128 ? 48.054 70.332 20.849 -1.48 0 C
|
||||
ATOM 5153 N N . ASN C . 131 ? 50.135 71.066 18.529 0.00 0 C
|
||||
ATOM 5154 C CA . ASN C . 131 ? 49.335 70.969 17.293 0.00 0 C
|
||||
ATOM 5155 C C . ASN C . 131 ? 49.791 69.967 16.216 0.00 0 C
|
||||
ATOM 5156 O O . ASN C . 131 ? 49.458 70.110 15.000 -2.55 0 C
|
||||
ATOM 5157 C CB . ASN C . 131 ? 49.099 72.344 16.675 0.00 0 C
|
||||
ATOM 5158 C CG . ASN C . 131 ? 48.068 73.136 17.435 0.00 0 C
|
||||
ATOM 5159 O OD1 . ASN C . 131 ? 46.848 72.862 17.330 0.00 0 C
|
||||
ATOM 5161 N N . PHE C . 132 ? 50.528 68.950 16.668 0.00 0 C
|
||||
ATOM 5163 C C . PHE C . 132 ? 49.677 66.798 16.013 0.00 0 C
|
||||
ATOM 5164 O O . PHE C . 132 ? 48.967 66.829 17.018 0.00 0 C
|
||||
ATOM 5177 C CG1 . ILE C . 133 ? 46.547 66.252 14.171 0.00 0 C
|
||||
ATOM 5179 C CD1 . ILE C . 133 ? 45.747 66.718 12.918 0.00 0 C
|
||||
ATOM 5590 C CA . SER C . 190 ? 42.695 65.333 13.987 0.00 0 C
|
||||
ATOM 5591 C C . SER C . 190 ? 43.234 64.721 15.300 0.00 0 C
|
||||
ATOM 5593 C CB . SER C . 190 ? 41.413 66.119 14.252 0.00 0 C
|
||||
ATOM 5595 N N . ILE C . 191 ? 43.539 65.578 16.244 0.00 0 C
|
||||
ATOM 5596 C CA . ILE C . 191 ? 43.914 65.163 17.570 0.00 0 C
|
||||
ATOM 5599 C CB . ILE C . 191 ? 44.408 66.418 18.397 0.00 0 C
|
||||
ATOM 5600 C CG1 . ILE C . 191 ? 45.611 66.019 19.250 0.00 0 C
|
||||
ATOM 5601 C CG2 . ILE C . 191 ? 43.280 67.132 19.172 0.00 0 C
|
||||
ATOM 5121 O O ? LEU Cxp 127 ? 50.397 68.122 19.530 0.00 0 354 C
|
||||
ATOM 5127 C CA ? GLU Cxp 128 ? 48.268 67.988 21.395 0.00 0 355 C
|
||||
ATOM 5128 C C ? GLU Cxp 128 ? 48.593 69.482 21.560 0.00 0 355 C
|
||||
ATOM 5129 O O ? GLU Cxp 128 ? 48.054 70.332 20.849 -1.48 0 355 C
|
||||
ATOM 5153 N N ? ASN Cxp 131 ? 50.135 71.066 18.529 0.00 0 358 C
|
||||
ATOM 5154 C CA ? ASN Cxp 131 ? 49.335 70.969 17.293 0.00 0 358 C
|
||||
ATOM 5155 C C ? ASN Cxp 131 ? 49.791 69.967 16.216 0.00 0 358 C
|
||||
ATOM 5156 O O ? ASN Cxp 131 ? 49.458 70.110 15.000 -2.55 0 358 C
|
||||
ATOM 5157 C CB ? ASN Cxp 131 ? 49.099 72.344 16.675 0.00 0 358 C
|
||||
ATOM 5158 C CG ? ASN Cxp 131 ? 48.068 73.136 17.435 0.00 0 358 C
|
||||
ATOM 5159 O OD1 ? ASN Cxp 131 ? 46.848 72.862 17.330 0.00 0 358 C
|
||||
ATOM 5161 N N ? PHE Cxp 132 ? 50.528 68.950 16.668 0.00 0 359 C
|
||||
ATOM 5163 C C ? PHE Cxp 132 ? 49.677 66.798 16.013 0.00 0 359 C
|
||||
ATOM 5164 O O ? PHE Cxp 132 ? 48.967 66.829 17.018 0.00 0 359 C
|
||||
ATOM 5177 C CG1 ? ILE Cxp 133 ? 46.547 66.252 14.171 0.00 0 360 C
|
||||
ATOM 5179 C CD1 ? ILE Cxp 133 ? 45.747 66.718 12.918 0.00 0 360 C
|
||||
ATOM 5590 C CA ? SER Cxp 190 ? 42.695 65.333 13.987 0.00 0 417 C
|
||||
ATOM 5591 C C ? SER Cxp 190 ? 43.234 64.721 15.300 0.00 0 417 C
|
||||
ATOM 5593 C CB ? SER Cxp 190 ? 41.413 66.119 14.252 0.00 0 417 C
|
||||
ATOM 5595 N N ? ILE Cxp 191 ? 43.539 65.578 16.244 0.00 0 418 C
|
||||
ATOM 5596 C CA ? ILE Cxp 191 ? 43.914 65.163 17.570 0.00 0 418 C
|
||||
ATOM 5599 C CB ? ILE Cxp 191 ? 44.408 66.418 18.397 0.00 0 418 C
|
||||
ATOM 5600 C CG1 ? ILE Cxp 191 ? 45.611 66.019 19.250 0.00 0 418 C
|
||||
ATOM 5601 C CG2 ? ILE Cxp 191 ? 43.280 67.132 19.172 0.00 0 418 C
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 29:
|
||||
6 - Hydrophobicity Score : 23.8333
|
||||
7 - Polarity Score : 7
|
||||
8 - Amino Acid based volume Score : 4.0833
|
||||
9 - Pocket volume (Monte Carlo) : 280.7122
|
||||
9 - Pocket volume (Monte Carlo) : 295.5270
|
||||
10 -Pocket volume (convex hull) : 12.3014
|
||||
11 - Charge Score : -2
|
||||
12 - Local hydrophobic density Score : 4.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,23 +37,24 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 633 C CE1 . PHE A . 90 ? 23.219 7.620 12.523 0.00 0 A
|
||||
ATOM 115 C CD2 . LEU A . 21 ? 23.833 8.296 15.998 0.00 0 A
|
||||
ATOM 116 N N . GLY A . 22 ? 26.977 10.989 17.772 0.00 0 A
|
||||
ATOM 664 C CA . GLY A . 94 ? 24.159 13.940 10.732 0.00 0 A
|
||||
ATOM 148 O OH . TYR A . 26 ? 24.138 15.654 15.314 0.00 0 A
|
||||
ATOM 667 N N . ASN A . 95 ? 23.996 16.143 11.694 0.00 0 A
|
||||
ATOM 673 O OD1 . ASN A . 95 ? 25.880 18.114 13.960 -2.14 0 A
|
||||
ATOM 135 O OE1 . GLN A . 25 ? 27.558 15.740 17.545 -2.14 0 A
|
||||
ATOM 117 C CA . GLY A . 22 ? 27.711 12.259 17.704 0.00 0 A
|
||||
ATOM 635 C CZ . PHE A . 90 ? 23.754 7.359 11.279 0.00 0 A
|
||||
ATOM 639 O O . MET A . 91 ? 22.317 10.826 9.705 0.00 0 A
|
||||
ATOM 647 O O . THR A . 92 ? 25.377 10.176 8.230 0.00 0 A
|
||||
ATOM 698 O OD2 . ASP A . 98 ? 28.581 18.421 13.874 0.00 0 A
|
||||
ATOM 695 C CB . ASP A . 98 ? 28.818 18.983 11.564 0.00 0 A
|
||||
ATOM 654 O O . TYR A . 93 ? 25.886 14.436 8.543 -2.95 0 A
|
||||
ATOM 737 O OE1 . GLU A . 102 ? 31.683 16.733 9.180 0.00 0 A
|
||||
ATOM 738 O OE2 . GLU A . 102 ? 32.646 17.951 10.762 -1.88 0 A
|
||||
ATOM 145 C CE1 . TYR A . 26 ? 24.215 14.118 17.108 0.00 0 A
|
||||
ATOM 633 C CE1 ? PHE Axp 90 ? 23.219 7.620 12.523 0.00 0 317 A
|
||||
ATOM 115 C CD2 ? LEU Axp 21 ? 23.833 8.296 15.998 0.00 0 248 A
|
||||
ATOM 116 N N ? GLY Axp 22 ? 26.977 10.989 17.772 0.00 0 249 A
|
||||
ATOM 664 C CA ? GLY Axp 94 ? 24.159 13.940 10.732 0.00 0 321 A
|
||||
ATOM 148 O OH ? TYR Axp 26 ? 24.138 15.654 15.314 0.00 0 253 A
|
||||
ATOM 667 N N ? ASN Axp 95 ? 23.996 16.143 11.694 0.00 0 322 A
|
||||
ATOM 673 O OD1 ? ASN Axp 95 ? 25.880 18.114 13.960 -2.14 0 322 A
|
||||
ATOM 135 O OE1 ? GLN Axp 25 ? 27.558 15.740 17.545 -2.14 0 252 A
|
||||
ATOM 117 C CA ? GLY Axp 22 ? 27.711 12.259 17.704 0.00 0 249 A
|
||||
ATOM 635 C CZ ? PHE Axp 90 ? 23.754 7.359 11.279 0.00 0 317 A
|
||||
ATOM 639 O O ? MET Axp 91 ? 22.317 10.826 9.705 0.00 0 318 A
|
||||
ATOM 647 O O ? THR Axp 92 ? 25.377 10.176 8.230 0.00 0 319 A
|
||||
ATOM 698 O OD2 ? ASP Axp 98 ? 28.581 18.421 13.874 0.00 0 325 A
|
||||
ATOM 695 C CB ? ASP Axp 98 ? 28.818 18.983 11.564 0.00 0 325 A
|
||||
ATOM 654 O O ? TYR Axp 93 ? 25.886 14.436 8.543 -2.95 0 320 A
|
||||
ATOM 737 O OE1 ? GLU Axp 102 ? 31.683 16.733 9.180 0.00 0 329 A
|
||||
ATOM 738 O OE2 ? GLU Axp 102 ? 32.646 17.951 10.762 -1.88 0 329 A
|
||||
ATOM 145 C CE1 ? TYR Axp 26 ? 24.215 14.118 17.108 0.00 0 253 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,40 +15,41 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 109 C CA . LEU A . 21 ? 25.411 9.365 18.618 0.00 0 A
|
||||
ATOM 110 C C . LEU A . 21 ? 26.217 10.637 18.809 0.00 0 A
|
||||
ATOM 112 C CB . LEU A . 21 ? 24.055 9.763 18.043 0.00 0 A
|
||||
ATOM 113 C CG . LEU A . 21 ? 23.240 8.692 17.348 0.00 0 A
|
||||
ATOM 115 C CD2 . LEU A . 21 ? 23.833 8.296 15.998 0.00 0 A
|
||||
ATOM 116 N N . GLY A . 22 ? 26.977 10.989 17.772 0.00 0 A
|
||||
ATOM 117 C CA . GLY A . 22 ? 27.711 12.259 17.704 0.00 0 A
|
||||
ATOM 134 C CD . GLN A . 25 ? 26.983 16.776 17.929 0.00 0 A
|
||||
ATOM 135 O OE1 . GLN A . 25 ? 27.558 15.740 17.545 -2.14 0 A
|
||||
ATOM 136 N NE2 . GLN A . 25 ? 26.655 17.754 17.106 -1.51 0 A
|
||||
ATOM 143 C CD1 . TYR A . 26 ? 23.817 13.724 18.368 0.00 0 A
|
||||
ATOM 145 C CE1 . TYR A . 26 ? 24.215 14.118 17.108 0.00 0 A
|
||||
ATOM 147 C CZ . TYR A . 26 ? 23.727 15.310 16.576 0.00 0 A
|
||||
ATOM 148 O OH . TYR A . 26 ? 24.138 15.654 15.314 0.00 0 A
|
||||
ATOM 633 C CE1 . PHE A . 90 ? 23.219 7.620 12.523 0.00 0 A
|
||||
ATOM 635 C CZ . PHE A . 90 ? 23.754 7.359 11.279 0.00 0 A
|
||||
ATOM 639 O O . MET A . 91 ? 22.317 10.826 9.705 0.00 0 A
|
||||
ATOM 646 C C . THR A . 92 ? 24.325 10.445 7.647 0.00 0 A
|
||||
ATOM 647 O O . THR A . 92 ? 25.377 10.176 8.230 0.00 0 A
|
||||
ATOM 653 C C . TYR A . 93 ? 25.046 13.581 8.441 0.00 0 A
|
||||
ATOM 654 O O . TYR A . 93 ? 25.886 14.436 8.543 -2.95 0 A
|
||||
ATOM 663 N N . GLY A . 94 ? 24.175 13.288 9.414 0.00 0 A
|
||||
ATOM 664 C CA . GLY A . 94 ? 24.159 13.940 10.732 0.00 0 A
|
||||
ATOM 665 C C . GLY A . 94 ? 23.592 15.331 10.711 0.00 0 A
|
||||
ATOM 667 N N . ASN A . 95 ? 23.996 16.143 11.694 0.00 0 A
|
||||
ATOM 668 C CA . ASN A . 95 ? 23.482 17.523 11.792 0.00 0 A
|
||||
ATOM 670 O O . ASN A . 95 ? 25.129 18.291 10.166 0.00 0 A
|
||||
ATOM 672 C CG . ASN A . 95 ? 24.977 18.738 13.399 0.00 0 A
|
||||
ATOM 673 O OD1 . ASN A . 95 ? 25.880 18.114 13.960 -2.14 0 A
|
||||
ATOM 695 C CB . ASP A . 98 ? 28.818 18.983 11.564 0.00 0 A
|
||||
ATOM 696 C CG . ASP A . 98 ? 28.941 19.302 13.063 0.00 0 A
|
||||
ATOM 698 O OD2 . ASP A . 98 ? 28.581 18.421 13.874 0.00 0 A
|
||||
ATOM 736 C CD . GLU A . 102 ? 32.361 17.729 9.573 0.00 0 A
|
||||
ATOM 737 O OE1 . GLU A . 102 ? 31.683 16.733 9.180 0.00 0 A
|
||||
ATOM 738 O OE2 . GLU A . 102 ? 32.646 17.951 10.762 -1.88 0 A
|
||||
ATOM 109 C CA ? LEU Axp 21 ? 25.411 9.365 18.618 0.00 0 248 A
|
||||
ATOM 110 C C ? LEU Axp 21 ? 26.217 10.637 18.809 0.00 0 248 A
|
||||
ATOM 112 C CB ? LEU Axp 21 ? 24.055 9.763 18.043 0.00 0 248 A
|
||||
ATOM 113 C CG ? LEU Axp 21 ? 23.240 8.692 17.348 0.00 0 248 A
|
||||
ATOM 115 C CD2 ? LEU Axp 21 ? 23.833 8.296 15.998 0.00 0 248 A
|
||||
ATOM 116 N N ? GLY Axp 22 ? 26.977 10.989 17.772 0.00 0 249 A
|
||||
ATOM 117 C CA ? GLY Axp 22 ? 27.711 12.259 17.704 0.00 0 249 A
|
||||
ATOM 134 C CD ? GLN Axp 25 ? 26.983 16.776 17.929 0.00 0 252 A
|
||||
ATOM 135 O OE1 ? GLN Axp 25 ? 27.558 15.740 17.545 -2.14 0 252 A
|
||||
ATOM 136 N NE2 ? GLN Axp 25 ? 26.655 17.754 17.106 -1.51 0 252 A
|
||||
ATOM 143 C CD1 ? TYR Axp 26 ? 23.817 13.724 18.368 0.00 0 253 A
|
||||
ATOM 145 C CE1 ? TYR Axp 26 ? 24.215 14.118 17.108 0.00 0 253 A
|
||||
ATOM 147 C CZ ? TYR Axp 26 ? 23.727 15.310 16.576 0.00 0 253 A
|
||||
ATOM 148 O OH ? TYR Axp 26 ? 24.138 15.654 15.314 0.00 0 253 A
|
||||
ATOM 633 C CE1 ? PHE Axp 90 ? 23.219 7.620 12.523 0.00 0 317 A
|
||||
ATOM 635 C CZ ? PHE Axp 90 ? 23.754 7.359 11.279 0.00 0 317 A
|
||||
ATOM 639 O O ? MET Axp 91 ? 22.317 10.826 9.705 0.00 0 318 A
|
||||
ATOM 646 C C ? THR Axp 92 ? 24.325 10.445 7.647 0.00 0 319 A
|
||||
ATOM 647 O O ? THR Axp 92 ? 25.377 10.176 8.230 0.00 0 319 A
|
||||
ATOM 653 C C ? TYR Axp 93 ? 25.046 13.581 8.441 0.00 0 320 A
|
||||
ATOM 654 O O ? TYR Axp 93 ? 25.886 14.436 8.543 -2.95 0 320 A
|
||||
ATOM 663 N N ? GLY Axp 94 ? 24.175 13.288 9.414 0.00 0 321 A
|
||||
ATOM 664 C CA ? GLY Axp 94 ? 24.159 13.940 10.732 0.00 0 321 A
|
||||
ATOM 665 C C ? GLY Axp 94 ? 23.592 15.331 10.711 0.00 0 321 A
|
||||
ATOM 667 N N ? ASN Axp 95 ? 23.996 16.143 11.694 0.00 0 322 A
|
||||
ATOM 668 C CA ? ASN Axp 95 ? 23.482 17.523 11.792 0.00 0 322 A
|
||||
ATOM 670 O O ? ASN Axp 95 ? 25.129 18.291 10.166 0.00 0 322 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 695 C CB ? ASP Axp 98 ? 28.818 18.983 11.564 0.00 0 325 A
|
||||
ATOM 696 C CG ? ASP Axp 98 ? 28.941 19.302 13.063 0.00 0 325 A
|
||||
ATOM 698 O OD2 ? ASP Axp 98 ? 28.581 18.421 13.874 0.00 0 325 A
|
||||
ATOM 736 C CD ? GLU Axp 102 ? 32.361 17.729 9.573 0.00 0 329 A
|
||||
ATOM 737 O OE1 ? GLU Axp 102 ? 31.683 16.733 9.180 0.00 0 329 A
|
||||
ATOM 738 O OE2 ? GLU Axp 102 ? 32.646 17.951 10.762 -1.88 0 329 A
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 2:
|
||||
6 - Hydrophobicity Score : 37.0000
|
||||
7 - Polarity Score : 16
|
||||
8 - Amino Acid based volume Score : 4.1892
|
||||
9 - Pocket volume (Monte Carlo) : 1476.5808
|
||||
9 - Pocket volume (Monte Carlo) : 1429.0139
|
||||
10 -Pocket volume (convex hull) : 979.8676
|
||||
11 - Charge Score : -2
|
||||
12 - Local hydrophobic density Score : 59.3440
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,105 +37,106 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6631 O OE1 . GLU D . 55 ? 52.035 10.097 57.244 0.00 0 D
|
||||
ATOM 6656 C CB . LYS D . 58 ? 55.399 5.853 55.510 0.00 0 D
|
||||
ATOM 6682 C CG2 . VAL D . 62 ? 54.426 5.381 50.458 0.00 0 D
|
||||
ATOM 6657 N N . GLU D . 59 ? 57.037 7.697 53.496 0.00 0 D
|
||||
ATOM 6663 C CD . GLU D . 59 ? 57.497 12.310 51.368 0.00 0 D
|
||||
ATOM 7425 C CA . GLY D . 156 ? 53.352 17.790 52.036 0.00 0 D
|
||||
ATOM 7412 O OD2 . ASP D . 154 ? 51.451 13.986 48.870 -1.62 0 D
|
||||
ATOM 6664 O OE1 . GLU D . 59 ? 57.674 12.906 52.458 -2.28 0 D
|
||||
ATOM 6658 C CA . GLU D . 59 ? 57.186 8.499 52.273 0.00 0 D
|
||||
ATOM 7239 C CD2 . PHE D . 132 ? 50.695 4.565 46.284 0.00 0 D
|
||||
ATOM 6713 C CD1 . ILE D . 66 ? 54.653 7.398 44.141 0.00 0 D
|
||||
ATOM 7196 C CD2 . LEU D . 127 ? 50.885 7.312 42.017 0.00 0 D
|
||||
ATOM 7236 C CB . PHE D . 132 ? 48.964 5.452 44.735 0.00 0 D
|
||||
ATOM 6926 C CA . GLY D . 94 ? 60.034 24.932 39.574 0.00 0 D
|
||||
ATOM 6395 N N . GLY D . 22 ? 63.445 27.361 46.787 -2.19 0 D
|
||||
ATOM 6396 C CA . GLY D . 22 ? 62.352 28.355 46.720 0.00 0 D
|
||||
ATOM 6424 C CE1 . TYR D . 26 ? 59.877 24.854 46.075 0.00 0 D
|
||||
ATOM 6897 C CZ . PHE D . 90 ? 66.475 23.808 40.403 0.00 0 D
|
||||
ATOM 6909 O O . THR D . 92 ? 63.997 25.572 36.851 0.00 0 D
|
||||
ATOM 6925 N N . GLY D . 94 ? 60.701 24.762 38.280 0.00 0 D
|
||||
ATOM 7409 C CB . ASP D . 154 ? 52.864 14.692 47.175 0.00 0 D
|
||||
ATOM 6751 C CD2 . LEU D . 71 ? 53.389 10.979 40.449 0.00 0 D
|
||||
ATOM 7258 C CD2 . HIS D . 134 ? 49.543 13.548 43.730 0.00 0 D
|
||||
ATOM 6654 C C . LYS D . 58 ? 56.799 6.379 53.467 0.00 0 D
|
||||
ATOM 7424 N N . GLY D . 156 ? 53.836 17.822 50.662 0.00 0 D
|
||||
ATOM 7408 O O . ASP D . 154 ? 55.352 15.791 48.188 0.00 0 D
|
||||
ATOM 6572 N NZ . LYS D . 44 ? 57.996 15.644 52.375 -3.28 0 D
|
||||
ATOM 6662 C CG . GLU D . 59 ? 57.119 10.830 51.310 0.00 0 D
|
||||
ATOM 6661 C CB . GLU D . 59 ? 57.413 9.994 52.562 0.00 0 D
|
||||
ATOM 6629 C CG . GLU D . 55 ? 54.143 11.051 57.889 0.00 0 D
|
||||
ATOM 6665 O OE2 . GLU D . 59 ? 57.595 12.886 50.275 0.00 0 D
|
||||
ATOM 6570 C CD . LYS D . 44 ? 60.499 15.433 51.975 0.00 0 D
|
||||
ATOM 6689 S SD . MET D . 63 ? 59.342 10.341 47.098 0.00 0 D
|
||||
ATOM 6447 C CG2 . VAL D . 29 ? 61.867 19.746 50.754 0.00 0 D
|
||||
ATOM 7414 C CA . PHE D . 155 ? 55.356 18.410 48.844 0.00 0 D
|
||||
ATOM 7416 O O . PHE D . 155 ? 55.635 19.113 51.089 -1.07 0 D
|
||||
ATOM 6571 C CE . LYS D . 44 ? 59.381 16.004 52.877 0.00 0 D
|
||||
ATOM 6681 C CG1 . VAL D . 62 ? 53.788 5.636 48.109 0.00 0 D
|
||||
ATOM 7329 C CD1 . LEU D . 143 ? 59.244 18.841 41.193 0.00 0 D
|
||||
ATOM 6758 C CG2 . VAL D . 72 ? 60.178 15.150 41.326 0.00 0 D
|
||||
ATOM 6876 O OG1 . THR D . 88 ? 63.295 15.440 44.108 0.00 0 D
|
||||
ATOM 7422 C CE2 . PHE D . 155 ? 57.327 18.902 44.964 0.00 0 D
|
||||
ATOM 7402 C C . ALA D . 153 ? 53.826 15.699 44.308 0.00 0 D
|
||||
ATOM 7401 C CA . ALA D . 153 ? 54.851 15.556 43.189 0.00 0 D
|
||||
ATOM 6757 C CG1 . VAL D . 72 ? 58.423 13.974 42.618 0.00 0 D
|
||||
ATOM 7195 C CD1 . LEU D . 127 ? 49.551 9.478 41.993 0.00 0 D
|
||||
ATOM 6755 O O . VAL D . 72 ? 59.541 11.227 41.576 -7.50 0 D
|
||||
ATOM 6748 C CB . LEU D . 71 ? 55.487 10.215 39.179 0.00 0 D
|
||||
ATOM 6711 C CG1 . ILE D . 66 ? 55.748 6.675 43.366 0.00 0 D
|
||||
ATOM 6752 N N . VAL D . 72 ? 57.585 12.696 39.928 -1.09 0 D
|
||||
ATOM 6627 O O . GLU D . 55 ? 56.504 9.379 56.126 -3.21 0 D
|
||||
ATOM 6427 O OH . TYR D . 26 ? 58.288 24.914 44.228 -2.14 0 D
|
||||
ATOM 6414 O OE1 . GLN D . 25 ? 58.455 28.443 46.071 -5.09 0 D
|
||||
ATOM 6929 N N . ASN D . 95 ? 57.778 24.953 40.502 -2.19 0 D
|
||||
ATOM 6935 O OD1 . ASN D . 95 ? 56.159 26.889 42.866 -2.14 0 D
|
||||
ATOM 6960 O OD2 . ASP D . 98 ? 55.820 29.536 42.600 -2.55 0 D
|
||||
ATOM 6957 C CB . ASP D . 98 ? 55.535 30.185 40.403 0.00 0 D
|
||||
ATOM 6916 O O . TYR D . 93 ? 59.826 26.639 37.454 0.00 0 D
|
||||
ATOM 7420 C CD2 . PHE D . 155 ? 56.995 18.870 46.332 0.00 0 D
|
||||
ATOM 6446 C CG1 . VAL D . 29 ? 63.424 19.965 48.777 0.00 0 D
|
||||
ATOM 6420 C CB . TYR D . 26 ? 59.704 22.984 49.387 0.00 0 D
|
||||
ATOM 7404 C CB . ALA D . 153 ? 55.891 16.596 43.353 0.00 0 D
|
||||
ATOM 6555 O O . ALA D . 42 ? 66.250 15.967 46.440 0.00 0 D
|
||||
ATOM 6564 N N . LYS D . 44 ? 65.071 16.285 50.374 0.00 0 D
|
||||
ATOM 6688 C CG . MET D . 63 ? 58.233 8.978 46.901 0.00 0 D
|
||||
ATOM 6680 C CB . VAL D . 62 ? 54.934 5.664 49.113 0.00 0 D
|
||||
ATOM 6660 O O . GLU D . 59 ? 57.982 7.657 50.173 0.00 0 D
|
||||
ATOM 6556 C CB . ALA D . 42 ? 64.982 18.340 44.987 0.00 0 D
|
||||
ATOM 6881 O O . GLU D . 89 ? 64.168 16.713 41.645 0.00 0 D
|
||||
ATOM 6898 N N . MET D . 91 ? 63.736 19.963 39.260 0.00 0 D
|
||||
ATOM 6393 C CD1 . LEU D . 21 ? 64.675 22.066 45.945 0.00 0 D
|
||||
ATOM 6888 C CA . PHE D . 90 ? 65.499 18.836 40.501 0.00 0 D
|
||||
ATOM 6394 C CD2 . LEU D . 21 ? 66.139 23.878 45.329 0.00 0 D
|
||||
ATOM 6376 C CE1 . HIS D . 19 ? 68.713 27.227 46.138 0.00 0 D
|
||||
ATOM 6893 C CD1 . PHE D . 90 ? 66.360 21.823 41.727 0.00 0 D
|
||||
ATOM 6901 O O . MET D . 91 ? 63.034 22.679 38.496 0.00 0 D
|
||||
ATOM 6877 C CG2 . THR D . 88 ? 62.489 13.239 44.727 0.00 0 D
|
||||
ATOM 6861 C CG2 . ILE D . 86 ? 62.965 11.227 49.042 0.00 0 D
|
||||
ATOM 7405 N N . ASP D . 154 ? 54.325 15.719 45.523 0.00 0 D
|
||||
ATOM 6426 C CZ . TYR D . 26 ? 58.649 24.458 45.487 0.00 0 D
|
||||
ATOM 7330 C CD2 . LEU D . 143 ? 58.782 21.410 41.356 0.00 0 D
|
||||
ATOM 6421 C CG . TYR D . 26 ? 59.341 23.509 48.032 0.00 0 D
|
||||
ATOM 6423 C CD2 . TYR D . 26 ? 58.135 23.117 47.412 0.00 0 D
|
||||
ATOM 6422 C CD1 . TYR D . 26 ? 60.183 24.385 47.362 0.00 0 D
|
||||
ATOM 6425 C CE2 . TYR D . 26 ? 57.795 23.589 46.140 0.00 0 D
|
||||
ATOM 7423 C CZ . PHE D . 155 ? 56.783 19.883 44.153 0.00 0 D
|
||||
ATOM 7417 C CB . PHE D . 155 ? 55.748 19.792 48.329 0.00 0 D
|
||||
ATOM 7396 O O . VAL D . 152 ? 55.001 14.074 40.818 0.00 0 D
|
||||
ATOM 6690 C CE . MET D . 63 ? 59.360 10.409 48.847 0.00 0 D
|
||||
ATOM 6915 C C . TYR D . 93 ? 60.588 25.697 37.338 0.00 0 D
|
||||
ATOM 6391 C CB . LEU D . 21 ? 64.362 24.273 46.981 0.00 0 D
|
||||
ATOM 6895 C CE1 . PHE D . 90 ? 66.251 23.209 41.616 0.00 0 D
|
||||
ATOM 6467 O OE1 . GLU D . 31 ? 70.105 25.647 44.001 0.00 0 D
|
||||
ATOM 7246 O O . ILE D . 133 ? 47.623 9.183 47.095 0.00 0 D
|
||||
ATOM 6858 O O . ILE D . 86 ? 65.641 13.840 49.353 0.00 0 D
|
||||
ATOM 7252 C CA . HIS D . 134 ? 47.370 11.498 45.668 0.00 0 D
|
||||
ATOM 7254 O O . HIS D . 134 ? 47.812 12.555 47.804 0.00 0 D
|
||||
ATOM 7403 O O . ALA D . 153 ? 52.619 15.769 44.076 0.00 0 D
|
||||
ATOM 6568 C CB . LYS D . 44 ? 62.898 15.688 51.283 0.00 0 D
|
||||
ATOM 7260 N NE2 . HIS D . 134 ? 50.218 14.635 44.230 0.00 0 D
|
||||
ATOM 6631 O OE1 ? GLU Dxp 55 ? 52.035 10.097 57.244 0.00 0 282 D
|
||||
ATOM 6656 C CB ? LYS Dxp 58 ? 55.399 5.853 55.510 0.00 0 285 D
|
||||
ATOM 6682 C CG2 ? VAL Dxp 62 ? 54.426 5.381 50.458 0.00 0 289 D
|
||||
ATOM 6657 N N ? GLU Dxp 59 ? 57.037 7.697 53.496 0.00 0 286 D
|
||||
ATOM 6663 C CD ? GLU Dxp 59 ? 57.497 12.310 51.368 0.00 0 286 D
|
||||
ATOM 7425 C CA ? GLY Dxp 156 ? 53.352 17.790 52.036 0.00 0 383 D
|
||||
ATOM 7412 O OD2 ? ASP Dxp 154 ? 51.451 13.986 48.870 -1.62 0 381 D
|
||||
ATOM 6664 O OE1 ? GLU Dxp 59 ? 57.674 12.906 52.458 -2.28 0 286 D
|
||||
ATOM 6658 C CA ? GLU Dxp 59 ? 57.186 8.499 52.273 0.00 0 286 D
|
||||
ATOM 7239 C CD2 ? PHE Dxp 132 ? 50.695 4.565 46.284 0.00 0 359 D
|
||||
ATOM 6713 C CD1 ? ILE Dxp 66 ? 54.653 7.398 44.141 0.00 0 293 D
|
||||
ATOM 7196 C CD2 ? LEU Dxp 127 ? 50.885 7.312 42.017 0.00 0 354 D
|
||||
ATOM 7236 C CB ? PHE Dxp 132 ? 48.964 5.452 44.735 0.00 0 359 D
|
||||
ATOM 6926 C CA ? GLY Dxp 94 ? 60.034 24.932 39.574 0.00 0 321 D
|
||||
ATOM 6395 N N ? GLY Dxp 22 ? 63.445 27.361 46.787 -2.19 0 249 D
|
||||
ATOM 6396 C CA ? GLY Dxp 22 ? 62.352 28.355 46.720 0.00 0 249 D
|
||||
ATOM 6424 C CE1 ? TYR Dxp 26 ? 59.877 24.854 46.075 0.00 0 253 D
|
||||
ATOM 6897 C CZ ? PHE Dxp 90 ? 66.475 23.808 40.403 0.00 0 317 D
|
||||
ATOM 6909 O O ? THR Dxp 92 ? 63.997 25.572 36.851 0.00 0 319 D
|
||||
ATOM 6925 N N ? GLY Dxp 94 ? 60.701 24.762 38.280 0.00 0 321 D
|
||||
ATOM 7409 C CB ? ASP Dxp 154 ? 52.864 14.692 47.175 0.00 0 381 D
|
||||
ATOM 6751 C CD2 ? LEU Dxp 71 ? 53.389 10.979 40.449 0.00 0 298 D
|
||||
ATOM 7258 C CD2 ? HIS Dxp 134 ? 49.543 13.548 43.730 0.00 0 361 D
|
||||
ATOM 6654 C C ? LYS Dxp 58 ? 56.799 6.379 53.467 0.00 0 285 D
|
||||
ATOM 7424 N N ? GLY Dxp 156 ? 53.836 17.822 50.662 0.00 0 383 D
|
||||
ATOM 7408 O O ? ASP Dxp 154 ? 55.352 15.791 48.188 0.00 0 381 D
|
||||
ATOM 6572 N NZ ? LYS Dxp 44 ? 57.996 15.644 52.375 -3.28 0 271 D
|
||||
ATOM 6662 C CG ? GLU Dxp 59 ? 57.119 10.830 51.310 0.00 0 286 D
|
||||
ATOM 6661 C CB ? GLU Dxp 59 ? 57.413 9.994 52.562 0.00 0 286 D
|
||||
ATOM 6629 C CG ? GLU Dxp 55 ? 54.143 11.051 57.889 0.00 0 282 D
|
||||
ATOM 6665 O OE2 ? GLU Dxp 59 ? 57.595 12.886 50.275 0.00 0 286 D
|
||||
ATOM 6570 C CD ? LYS Dxp 44 ? 60.499 15.433 51.975 0.00 0 271 D
|
||||
ATOM 6689 S SD ? MET Dxp 63 ? 59.342 10.341 47.098 0.00 0 290 D
|
||||
ATOM 6447 C CG2 ? VAL Dxp 29 ? 61.867 19.746 50.754 0.00 0 256 D
|
||||
ATOM 7414 C CA ? PHE Dxp 155 ? 55.356 18.410 48.844 0.00 0 382 D
|
||||
ATOM 7416 O O ? PHE Dxp 155 ? 55.635 19.113 51.089 -1.07 0 382 D
|
||||
ATOM 6571 C CE ? LYS Dxp 44 ? 59.381 16.004 52.877 0.00 0 271 D
|
||||
ATOM 6681 C CG1 ? VAL Dxp 62 ? 53.788 5.636 48.109 0.00 0 289 D
|
||||
ATOM 7329 C CD1 ? LEU Dxp 143 ? 59.244 18.841 41.193 0.00 0 370 D
|
||||
ATOM 6758 C CG2 ? VAL Dxp 72 ? 60.178 15.150 41.326 0.00 0 299 D
|
||||
ATOM 6876 O OG1 ? THR Dxp 88 ? 63.295 15.440 44.108 0.00 0 315 D
|
||||
ATOM 7422 C CE2 ? PHE Dxp 155 ? 57.327 18.902 44.964 0.00 0 382 D
|
||||
ATOM 7402 C C ? ALA Dxp 153 ? 53.826 15.699 44.308 0.00 0 380 D
|
||||
ATOM 7401 C CA ? ALA Dxp 153 ? 54.851 15.556 43.189 0.00 0 380 D
|
||||
ATOM 6757 C CG1 ? VAL Dxp 72 ? 58.423 13.974 42.618 0.00 0 299 D
|
||||
ATOM 7195 C CD1 ? LEU Dxp 127 ? 49.551 9.478 41.993 0.00 0 354 D
|
||||
ATOM 6755 O O ? VAL Dxp 72 ? 59.541 11.227 41.576 -7.50 0 299 D
|
||||
ATOM 6748 C CB ? LEU Dxp 71 ? 55.487 10.215 39.179 0.00 0 298 D
|
||||
ATOM 6711 C CG1 ? ILE Dxp 66 ? 55.748 6.675 43.366 0.00 0 293 D
|
||||
ATOM 6752 N N ? VAL Dxp 72 ? 57.585 12.696 39.928 -1.09 0 299 D
|
||||
ATOM 6627 O O ? GLU Dxp 55 ? 56.504 9.379 56.126 -3.21 0 282 D
|
||||
ATOM 6427 O OH ? TYR Dxp 26 ? 58.288 24.914 44.228 -2.14 0 253 D
|
||||
ATOM 6414 O OE1 ? GLN Dxp 25 ? 58.455 28.443 46.071 -5.09 0 252 D
|
||||
ATOM 6929 N N ? ASN Dxp 95 ? 57.778 24.953 40.502 -2.19 0 322 D
|
||||
ATOM 6935 O OD1 ? ASN Dxp 95 ? 56.159 26.889 42.866 -2.14 0 322 D
|
||||
ATOM 6960 O OD2 ? ASP Dxp 98 ? 55.820 29.536 42.600 -2.55 0 325 D
|
||||
ATOM 6957 C CB ? ASP Dxp 98 ? 55.535 30.185 40.403 0.00 0 325 D
|
||||
ATOM 6916 O O ? TYR Dxp 93 ? 59.826 26.639 37.454 0.00 0 320 D
|
||||
ATOM 7420 C CD2 ? PHE Dxp 155 ? 56.995 18.870 46.332 0.00 0 382 D
|
||||
ATOM 6446 C CG1 ? VAL Dxp 29 ? 63.424 19.965 48.777 0.00 0 256 D
|
||||
ATOM 6420 C CB ? TYR Dxp 26 ? 59.704 22.984 49.387 0.00 0 253 D
|
||||
ATOM 7404 C CB ? ALA Dxp 153 ? 55.891 16.596 43.353 0.00 0 380 D
|
||||
ATOM 6555 O O ? ALA Dxp 42 ? 66.250 15.967 46.440 0.00 0 269 D
|
||||
ATOM 6564 N N ? LYS Dxp 44 ? 65.071 16.285 50.374 0.00 0 271 D
|
||||
ATOM 6688 C CG ? MET Dxp 63 ? 58.233 8.978 46.901 0.00 0 290 D
|
||||
ATOM 6680 C CB ? VAL Dxp 62 ? 54.934 5.664 49.113 0.00 0 289 D
|
||||
ATOM 6660 O O ? GLU Dxp 59 ? 57.982 7.657 50.173 0.00 0 286 D
|
||||
ATOM 6556 C CB ? ALA Dxp 42 ? 64.982 18.340 44.987 0.00 0 269 D
|
||||
ATOM 6881 O O ? GLU Dxp 89 ? 64.168 16.713 41.645 0.00 0 316 D
|
||||
ATOM 6898 N N ? MET Dxp 91 ? 63.736 19.963 39.260 0.00 0 318 D
|
||||
ATOM 6393 C CD1 ? LEU Dxp 21 ? 64.675 22.066 45.945 0.00 0 248 D
|
||||
ATOM 6888 C CA ? PHE Dxp 90 ? 65.499 18.836 40.501 0.00 0 317 D
|
||||
ATOM 6394 C CD2 ? LEU Dxp 21 ? 66.139 23.878 45.329 0.00 0 248 D
|
||||
ATOM 6376 C CE1 ? HIS Dxp 19 ? 68.713 27.227 46.138 0.00 0 246 D
|
||||
ATOM 6893 C CD1 ? PHE Dxp 90 ? 66.360 21.823 41.727 0.00 0 317 D
|
||||
ATOM 6901 O O ? MET Dxp 91 ? 63.034 22.679 38.496 0.00 0 318 D
|
||||
ATOM 6877 C CG2 ? THR Dxp 88 ? 62.489 13.239 44.727 0.00 0 315 D
|
||||
ATOM 6861 C CG2 ? ILE Dxp 86 ? 62.965 11.227 49.042 0.00 0 313 D
|
||||
ATOM 7405 N N ? ASP Dxp 154 ? 54.325 15.719 45.523 0.00 0 381 D
|
||||
ATOM 6426 C CZ ? TYR Dxp 26 ? 58.649 24.458 45.487 0.00 0 253 D
|
||||
ATOM 7330 C CD2 ? LEU Dxp 143 ? 58.782 21.410 41.356 0.00 0 370 D
|
||||
ATOM 6421 C CG ? TYR Dxp 26 ? 59.341 23.509 48.032 0.00 0 253 D
|
||||
ATOM 6423 C CD2 ? TYR Dxp 26 ? 58.135 23.117 47.412 0.00 0 253 D
|
||||
ATOM 6422 C CD1 ? TYR Dxp 26 ? 60.183 24.385 47.362 0.00 0 253 D
|
||||
ATOM 6425 C CE2 ? TYR Dxp 26 ? 57.795 23.589 46.140 0.00 0 253 D
|
||||
ATOM 7423 C CZ ? PHE Dxp 155 ? 56.783 19.883 44.153 0.00 0 382 D
|
||||
ATOM 7417 C CB ? PHE Dxp 155 ? 55.748 19.792 48.329 0.00 0 382 D
|
||||
ATOM 7396 O O ? VAL Dxp 152 ? 55.001 14.074 40.818 0.00 0 379 D
|
||||
ATOM 6690 C CE ? MET Dxp 63 ? 59.360 10.409 48.847 0.00 0 290 D
|
||||
ATOM 6915 C C ? TYR Dxp 93 ? 60.588 25.697 37.338 0.00 0 320 D
|
||||
ATOM 6391 C CB ? LEU Dxp 21 ? 64.362 24.273 46.981 0.00 0 248 D
|
||||
ATOM 6895 C CE1 ? PHE Dxp 90 ? 66.251 23.209 41.616 0.00 0 317 D
|
||||
ATOM 6467 O OE1 ? GLU Dxp 31 ? 70.105 25.647 44.001 0.00 0 258 D
|
||||
ATOM 7246 O O ? ILE Dxp 133 ? 47.623 9.183 47.095 0.00 0 360 D
|
||||
ATOM 6858 O O ? ILE Dxp 86 ? 65.641 13.840 49.353 0.00 0 313 D
|
||||
ATOM 7252 C CA ? HIS Dxp 134 ? 47.370 11.498 45.668 0.00 0 361 D
|
||||
ATOM 7254 O O ? HIS Dxp 134 ? 47.812 12.555 47.804 0.00 0 361 D
|
||||
ATOM 7403 O O ? ALA Dxp 153 ? 52.619 15.769 44.076 0.00 0 380 D
|
||||
ATOM 6568 C CB ? LYS Dxp 44 ? 62.898 15.688 51.283 0.00 0 271 D
|
||||
ATOM 7260 N NE2 ? HIS Dxp 134 ? 50.218 14.635 44.230 0.00 0 361 D
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,182 +15,183 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6374 N ND1 . HIS D . 19 ? 68.624 27.394 47.446 0.00 0 D
|
||||
ATOM 6376 C CE1 . HIS D . 19 ? 68.713 27.227 46.138 0.00 0 D
|
||||
ATOM 6377 N NE2 . HIS D . 19 ? 69.990 27.294 45.797 0.00 0 D
|
||||
ATOM 6388 C CA . LEU D . 21 ? 64.781 25.564 47.694 0.00 0 D
|
||||
ATOM 6389 C C . LEU D . 21 ? 63.581 26.477 47.783 0.00 0 D
|
||||
ATOM 6391 C CB . LEU D . 21 ? 64.362 24.273 46.981 0.00 0 D
|
||||
ATOM 6392 C CG . LEU D . 21 ? 65.376 23.265 46.446 0.00 0 D
|
||||
ATOM 6393 C CD1 . LEU D . 21 ? 64.675 22.066 45.945 0.00 0 D
|
||||
ATOM 6394 C CD2 . LEU D . 21 ? 66.139 23.878 45.329 0.00 0 D
|
||||
ATOM 6395 N N . GLY D . 22 ? 63.445 27.361 46.787 -2.19 0 D
|
||||
ATOM 6396 C CA . GLY D . 22 ? 62.352 28.355 46.720 0.00 0 D
|
||||
ATOM 6413 C CD . GLN D . 25 ? 57.407 27.989 46.515 0.00 0 D
|
||||
ATOM 6414 O OE1 . GLN D . 25 ? 58.455 28.443 46.071 -5.09 0 D
|
||||
ATOM 6415 N NE2 . GLN D . 25 ? 56.420 27.531 45.718 -0.42 0 D
|
||||
ATOM 6419 O O . TYR D . 26 ? 59.073 21.717 51.991 -1.07 0 D
|
||||
ATOM 6420 C CB . TYR D . 26 ? 59.704 22.984 49.387 0.00 0 D
|
||||
ATOM 6421 C CG . TYR D . 26 ? 59.341 23.509 48.032 0.00 0 D
|
||||
ATOM 6422 C CD1 . TYR D . 26 ? 60.183 24.385 47.362 0.00 0 D
|
||||
ATOM 6423 C CD2 . TYR D . 26 ? 58.135 23.117 47.412 0.00 0 D
|
||||
ATOM 6424 C CE1 . TYR D . 26 ? 59.877 24.854 46.075 0.00 0 D
|
||||
ATOM 6425 C CE2 . TYR D . 26 ? 57.795 23.589 46.140 0.00 0 D
|
||||
ATOM 6426 C CZ . TYR D . 26 ? 58.649 24.458 45.487 0.00 0 D
|
||||
ATOM 6427 O OH . TYR D . 26 ? 58.288 24.914 44.228 -2.14 0 D
|
||||
ATOM 6445 C CB . VAL D . 29 ? 62.944 20.625 50.067 0.00 0 D
|
||||
ATOM 6446 C CG1 . VAL D . 29 ? 63.424 19.965 48.777 0.00 0 D
|
||||
ATOM 6447 C CG2 . VAL D . 29 ? 61.867 19.746 50.754 0.00 0 D
|
||||
ATOM 6466 C CD . GLU D . 31 ? 70.736 24.607 43.729 0.00 0 D
|
||||
ATOM 6467 O OE1 . GLU D . 31 ? 70.105 25.647 44.001 0.00 0 D
|
||||
ATOM 6553 C CA . ALA D . 42 ? 66.460 18.078 45.473 0.00 0 D
|
||||
ATOM 6554 C C . ALA D . 42 ? 66.467 17.150 46.611 0.00 0 D
|
||||
ATOM 6555 O O . ALA D . 42 ? 66.250 15.967 46.440 0.00 0 D
|
||||
ATOM 6556 C CB . ALA D . 42 ? 64.982 18.340 44.987 0.00 0 D
|
||||
ATOM 6557 N N . VAL D . 43 ? 66.710 17.707 47.791 0.00 0 D
|
||||
ATOM 6558 C CA . VAL D . 43 ? 66.934 16.896 48.965 0.00 0 D
|
||||
ATOM 6559 C C . VAL D . 43 ? 65.965 17.202 50.086 0.00 0 D
|
||||
ATOM 6564 N N . LYS D . 44 ? 65.071 16.285 50.374 0.00 0 D
|
||||
ATOM 6565 C CA . LYS D . 44 ? 64.214 16.433 51.505 0.00 0 D
|
||||
ATOM 6568 C CB . LYS D . 44 ? 62.898 15.688 51.283 0.00 0 D
|
||||
ATOM 6569 C CG . LYS D . 44 ? 61.806 16.127 52.262 0.00 0 D
|
||||
ATOM 6570 C CD . LYS D . 44 ? 60.499 15.433 51.975 0.00 0 D
|
||||
ATOM 6571 C CE . LYS D . 44 ? 59.381 16.004 52.877 0.00 0 D
|
||||
ATOM 6572 N NZ . LYS D . 44 ? 57.996 15.644 52.375 -3.28 0 D
|
||||
ATOM 6626 C C . GLU D . 55 ? 56.900 9.604 57.277 0.00 0 D
|
||||
ATOM 6627 O O . GLU D . 55 ? 56.504 9.379 56.126 -3.21 0 D
|
||||
ATOM 6629 C CG . GLU D . 55 ? 54.143 11.051 57.889 0.00 0 D
|
||||
ATOM 6630 C CD . GLU D . 55 ? 52.863 10.284 58.185 0.00 0 D
|
||||
ATOM 6631 O OE1 . GLU D . 55 ? 52.035 10.097 57.244 0.00 0 D
|
||||
ATOM 6653 C CA . LYS D . 58 ? 56.760 5.661 54.816 0.00 0 D
|
||||
ATOM 6654 C C . LYS D . 58 ? 56.799 6.379 53.467 0.00 0 D
|
||||
ATOM 6655 O O . LYS D . 58 ? 56.637 5.732 52.412 0.00 0 D
|
||||
ATOM 6656 C CB . LYS D . 58 ? 55.399 5.853 55.510 0.00 0 D
|
||||
ATOM 6657 N N . GLU D . 59 ? 57.037 7.697 53.496 0.00 0 D
|
||||
ATOM 6658 C CA . GLU D . 59 ? 57.186 8.499 52.273 0.00 0 D
|
||||
ATOM 6659 C C . GLU D . 59 ? 58.269 7.947 51.334 0.00 0 D
|
||||
ATOM 6660 O O . GLU D . 59 ? 57.982 7.657 50.173 0.00 0 D
|
||||
ATOM 6661 C CB . GLU D . 59 ? 57.413 9.994 52.562 0.00 0 D
|
||||
ATOM 6662 C CG . GLU D . 59 ? 57.119 10.830 51.310 0.00 0 D
|
||||
ATOM 6663 C CD . GLU D . 59 ? 57.497 12.310 51.368 0.00 0 D
|
||||
ATOM 6664 O OE1 . GLU D . 59 ? 57.674 12.906 52.458 -2.28 0 D
|
||||
ATOM 6665 O OE2 . GLU D . 59 ? 57.595 12.886 50.275 0.00 0 D
|
||||
ATOM 6680 C CB . VAL D . 62 ? 54.934 5.664 49.113 0.00 0 D
|
||||
ATOM 6681 C CG1 . VAL D . 62 ? 53.788 5.636 48.109 0.00 0 D
|
||||
ATOM 6682 C CG2 . VAL D . 62 ? 54.426 5.381 50.458 0.00 0 D
|
||||
ATOM 6683 N N . MET D . 63 ? 57.661 5.982 47.544 0.00 0 D
|
||||
ATOM 6684 C CA . MET D . 63 ? 58.332 6.530 46.387 0.00 0 D
|
||||
ATOM 6687 C CB . MET D . 63 ? 59.097 7.770 46.788 0.00 0 D
|
||||
ATOM 6688 C CG . MET D . 63 ? 58.233 8.978 46.901 0.00 0 D
|
||||
ATOM 6689 S SD . MET D . 63 ? 59.342 10.341 47.098 0.00 0 D
|
||||
ATOM 6690 C CE . MET D . 63 ? 59.360 10.409 48.847 0.00 0 D
|
||||
ATOM 6711 C CG1 . ILE D . 66 ? 55.748 6.675 43.366 0.00 0 D
|
||||
ATOM 6713 C CD1 . ILE D . 66 ? 54.653 7.398 44.141 0.00 0 D
|
||||
ATOM 6745 C CA . LEU D . 71 ? 56.003 11.469 38.527 0.00 0 D
|
||||
ATOM 6746 C C . LEU D . 71 ? 57.426 11.851 38.922 0.00 0 D
|
||||
ATOM 6748 C CB . LEU D . 71 ? 55.487 10.215 39.179 0.00 0 D
|
||||
ATOM 6749 C CG . LEU D . 71 ? 53.967 10.145 39.248 0.00 0 D
|
||||
ATOM 6750 C CD1 . LEU D . 71 ? 53.599 8.721 39.390 0.00 0 D
|
||||
ATOM 6751 C CD2 . LEU D . 71 ? 53.389 10.979 40.449 0.00 0 D
|
||||
ATOM 6752 N N . VAL D . 72 ? 57.585 12.696 39.928 -1.09 0 D
|
||||
ATOM 6753 C CA . VAL D . 72 ? 58.931 13.215 40.228 0.00 0 D
|
||||
ATOM 6754 C C . VAL D . 72 ? 59.856 12.001 40.654 0.00 0 D
|
||||
ATOM 6755 O O . VAL D . 72 ? 59.541 11.227 41.576 -7.50 0 D
|
||||
ATOM 6756 C CB . VAL D . 72 ? 58.870 14.428 41.240 0.00 0 D
|
||||
ATOM 6757 C CG1 . VAL D . 72 ? 58.423 13.974 42.618 0.00 0 D
|
||||
ATOM 6758 C CG2 . VAL D . 72 ? 60.178 15.150 41.326 0.00 0 D
|
||||
ATOM 6856 C CA . ILE D . 86 ? 65.111 11.772 50.324 0.00 0 D
|
||||
ATOM 6857 C C . ILE D . 86 ? 65.591 12.642 49.200 0.00 0 D
|
||||
ATOM 6858 O O . ILE D . 86 ? 65.641 13.840 49.353 0.00 0 D
|
||||
ATOM 6859 C CB . ILE D . 86 ? 63.580 11.714 50.371 0.00 0 D
|
||||
ATOM 6861 C CG2 . ILE D . 86 ? 62.965 11.227 49.042 0.00 0 D
|
||||
ATOM 6863 N N . ILE D . 87 ? 66.006 12.036 48.105 0.00 0 D
|
||||
ATOM 6871 N N . THR D . 88 ? 65.495 13.640 45.119 0.00 0 D
|
||||
ATOM 6875 C CB . THR D . 88 ? 63.341 14.038 43.772 0.00 0 D
|
||||
ATOM 6876 O OG1 . THR D . 88 ? 63.295 15.440 44.108 0.00 0 D
|
||||
ATOM 6877 C CG2 . THR D . 88 ? 62.489 13.239 44.727 0.00 0 D
|
||||
ATOM 6880 C C . GLU D . 89 ? 65.113 16.493 40.871 0.00 0 D
|
||||
ATOM 6881 O O . GLU D . 89 ? 64.168 16.713 41.645 0.00 0 D
|
||||
ATOM 6887 N N . PHE D . 90 ? 65.755 17.460 40.261 -1.09 0 D
|
||||
ATOM 6888 C CA . PHE D . 90 ? 65.499 18.836 40.501 0.00 0 D
|
||||
ATOM 6889 C C . PHE D . 90 ? 64.882 19.302 39.199 0.00 0 D
|
||||
ATOM 6891 C CB . PHE D . 90 ? 66.817 19.555 40.732 0.00 0 D
|
||||
ATOM 6892 C CG . PHE D . 90 ? 66.705 21.047 40.608 0.00 0 D
|
||||
ATOM 6893 C CD1 . PHE D . 90 ? 66.360 21.823 41.727 0.00 0 D
|
||||
ATOM 6895 C CE1 . PHE D . 90 ? 66.251 23.209 41.616 0.00 0 D
|
||||
ATOM 6896 C CE2 . PHE D . 90 ? 66.827 23.019 39.259 0.00 0 D
|
||||
ATOM 6897 C CZ . PHE D . 90 ? 66.475 23.808 40.403 0.00 0 D
|
||||
ATOM 6898 N N . MET D . 91 ? 63.736 19.963 39.260 0.00 0 D
|
||||
ATOM 6899 C CA . MET D . 91 ? 63.043 20.365 38.022 0.00 0 D
|
||||
ATOM 6900 C C . MET D . 91 ? 63.336 21.794 37.710 0.00 0 D
|
||||
ATOM 6901 O O . MET D . 91 ? 63.034 22.679 38.496 0.00 0 D
|
||||
ATOM 6902 C CB . MET D . 91 ? 61.552 20.075 38.131 0.00 0 D
|
||||
ATOM 6908 C C . THR D . 92 ? 63.568 24.501 36.393 0.00 0 D
|
||||
ATOM 6909 O O . THR D . 92 ? 63.997 25.572 36.851 0.00 0 D
|
||||
ATOM 6914 C CA . TYR D . 93 ? 61.441 25.543 36.069 0.00 0 D
|
||||
ATOM 6915 C C . TYR D . 93 ? 60.588 25.697 37.338 0.00 0 D
|
||||
ATOM 6916 O O . TYR D . 93 ? 59.826 26.639 37.454 0.00 0 D
|
||||
ATOM 6925 N N . GLY D . 94 ? 60.701 24.762 38.280 0.00 0 D
|
||||
ATOM 6926 C CA . GLY D . 94 ? 60.034 24.932 39.574 0.00 0 D
|
||||
ATOM 6927 C C . GLY D . 94 ? 58.584 24.495 39.537 0.00 0 D
|
||||
ATOM 6929 N N . ASN D . 95 ? 57.778 24.953 40.502 -2.19 0 D
|
||||
ATOM 6930 C CA . ASN D . 95 ? 56.386 24.517 40.572 0.00 0 D
|
||||
ATOM 6932 O O . ASN D . 95 ? 55.729 26.285 39.010 0.00 0 D
|
||||
ATOM 6934 C CG . ASN D . 95 ? 55.423 26.157 42.216 0.00 0 D
|
||||
ATOM 6935 O OD1 . ASN D . 95 ? 56.159 26.889 42.866 -2.14 0 D
|
||||
ATOM 6957 C CB . ASP D . 98 ? 55.535 30.185 40.403 0.00 0 D
|
||||
ATOM 6958 C CG . ASP D . 98 ? 55.143 30.209 41.861 0.00 0 D
|
||||
ATOM 6960 O OD2 . ASP D . 98 ? 55.820 29.536 42.600 -2.55 0 D
|
||||
ATOM 7194 C CG . LEU D . 127 ? 49.824 8.196 41.228 0.00 0 D
|
||||
ATOM 7195 C CD1 . LEU D . 127 ? 49.551 9.478 41.993 0.00 0 D
|
||||
ATOM 7196 C CD2 . LEU D . 127 ? 50.885 7.312 42.017 0.00 0 D
|
||||
ATOM 7236 C CB . PHE D . 132 ? 48.964 5.452 44.735 0.00 0 D
|
||||
ATOM 7237 C CG . PHE D . 132 ? 50.048 4.498 45.077 0.00 0 D
|
||||
ATOM 7239 C CD2 . PHE D . 132 ? 50.695 4.565 46.284 0.00 0 D
|
||||
ATOM 7241 C CE2 . PHE D . 132 ? 51.716 3.665 46.583 0.00 0 D
|
||||
ATOM 7243 N N . ILE D . 133 ? 46.537 6.891 46.024 -1.93 0 D
|
||||
ATOM 7245 C C . ILE D . 133 ? 46.737 9.259 46.259 0.00 0 D
|
||||
ATOM 7246 O O . ILE D . 133 ? 47.623 9.183 47.095 0.00 0 D
|
||||
ATOM 7251 N N . HIS D . 134 ? 46.595 10.297 45.460 0.00 0 D
|
||||
ATOM 7252 C CA . HIS D . 134 ? 47.370 11.498 45.668 0.00 0 D
|
||||
ATOM 7253 C C . HIS D . 134 ? 46.953 12.278 46.936 0.00 0 D
|
||||
ATOM 7254 O O . HIS D . 134 ? 47.812 12.555 47.804 0.00 0 D
|
||||
ATOM 7255 C CB . HIS D . 134 ? 47.334 12.399 44.428 0.00 0 D
|
||||
ATOM 7256 C CG . HIS D . 134 ? 48.415 13.421 44.453 0.00 0 D
|
||||
ATOM 7257 N ND1 . HIS D . 134 ? 48.485 14.377 45.431 0.00 0 D
|
||||
ATOM 7258 C CD2 . HIS D . 134 ? 49.543 13.548 43.730 0.00 0 D
|
||||
ATOM 7259 C CE1 . HIS D . 134 ? 49.558 15.116 45.253 0.00 0 D
|
||||
ATOM 7260 N NE2 . HIS D . 134 ? 50.218 14.635 44.230 0.00 0 D
|
||||
ATOM 7328 C CG . LEU D . 143 ? 58.274 20.017 40.820 0.00 0 D
|
||||
ATOM 7329 C CD1 . LEU D . 143 ? 59.244 18.841 41.193 0.00 0 D
|
||||
ATOM 7330 C CD2 . LEU D . 143 ? 58.782 21.410 41.356 0.00 0 D
|
||||
ATOM 7395 C C . VAL D . 152 ? 54.278 15.041 40.879 0.00 0 D
|
||||
ATOM 7396 O O . VAL D . 152 ? 55.001 14.074 40.818 0.00 0 D
|
||||
ATOM 7398 C CG1 . VAL D . 152 ? 51.341 14.429 40.809 0.00 0 D
|
||||
ATOM 7400 N N . ALA D . 153 ? 54.162 15.769 41.970 0.00 0 D
|
||||
ATOM 7401 C CA . ALA D . 153 ? 54.851 15.556 43.189 0.00 0 D
|
||||
ATOM 7402 C C . ALA D . 153 ? 53.826 15.699 44.308 0.00 0 D
|
||||
ATOM 7403 O O . ALA D . 153 ? 52.619 15.769 44.076 0.00 0 D
|
||||
ATOM 7404 C CB . ALA D . 153 ? 55.891 16.596 43.353 0.00 0 D
|
||||
ATOM 7405 N N . ASP D . 154 ? 54.325 15.719 45.523 0.00 0 D
|
||||
ATOM 7406 C CA . ASP D . 154 ? 53.526 15.970 46.675 0.00 0 D
|
||||
ATOM 7407 C C . ASP D . 154 ? 54.490 16.514 47.699 0.00 0 D
|
||||
ATOM 7408 O O . ASP D . 154 ? 55.352 15.791 48.188 0.00 0 D
|
||||
ATOM 7409 C CB . ASP D . 154 ? 52.864 14.692 47.175 0.00 0 D
|
||||
ATOM 7410 C CG . ASP D . 154 ? 51.982 14.931 48.357 0.00 0 D
|
||||
ATOM 7411 O OD1 . ASP D . 154 ? 51.809 16.053 48.830 -4.29 0 D
|
||||
ATOM 7412 O OD2 . ASP D . 154 ? 51.451 13.986 48.870 -1.62 0 D
|
||||
ATOM 7413 N N . PHE D . 155 ? 54.377 17.799 47.998 0.00 0 D
|
||||
ATOM 7414 C CA . PHE D . 155 ? 55.356 18.410 48.844 0.00 0 D
|
||||
ATOM 7415 C C . PHE D . 155 ? 54.936 18.484 50.300 0.00 0 D
|
||||
ATOM 7416 O O . PHE D . 155 ? 55.635 19.113 51.089 -1.07 0 D
|
||||
ATOM 7417 C CB . PHE D . 155 ? 55.748 19.792 48.329 0.00 0 D
|
||||
ATOM 7418 C CG . PHE D . 155 ? 56.120 19.814 46.868 0.00 0 D
|
||||
ATOM 7420 C CD2 . PHE D . 155 ? 56.995 18.870 46.332 0.00 0 D
|
||||
ATOM 7421 C CE1 . PHE D . 155 ? 55.921 20.831 44.680 0.00 0 D
|
||||
ATOM 7422 C CE2 . PHE D . 155 ? 57.327 18.902 44.964 0.00 0 D
|
||||
ATOM 7423 C CZ . PHE D . 155 ? 56.783 19.883 44.153 0.00 0 D
|
||||
ATOM 7424 N N . GLY D . 156 ? 53.836 17.822 50.662 0.00 0 D
|
||||
ATOM 7425 C CA . GLY D . 156 ? 53.352 17.790 52.036 0.00 0 D
|
||||
ATOM 6374 N ND1 ? HIS Dxp 19 ? 68.624 27.394 47.446 0.00 0 246 D
|
||||
ATOM 6376 C CE1 ? HIS Dxp 19 ? 68.713 27.227 46.138 0.00 0 246 D
|
||||
ATOM 6377 N NE2 ? HIS Dxp 19 ? 69.990 27.294 45.797 0.00 0 246 D
|
||||
ATOM 6388 C CA ? LEU Dxp 21 ? 64.781 25.564 47.694 0.00 0 248 D
|
||||
ATOM 6389 C C ? LEU Dxp 21 ? 63.581 26.477 47.783 0.00 0 248 D
|
||||
ATOM 6391 C CB ? LEU Dxp 21 ? 64.362 24.273 46.981 0.00 0 248 D
|
||||
ATOM 6392 C CG ? LEU Dxp 21 ? 65.376 23.265 46.446 0.00 0 248 D
|
||||
ATOM 6393 C CD1 ? LEU Dxp 21 ? 64.675 22.066 45.945 0.00 0 248 D
|
||||
ATOM 6394 C CD2 ? LEU Dxp 21 ? 66.139 23.878 45.329 0.00 0 248 D
|
||||
ATOM 6395 N N ? GLY Dxp 22 ? 63.445 27.361 46.787 -2.19 0 249 D
|
||||
ATOM 6396 C CA ? GLY Dxp 22 ? 62.352 28.355 46.720 0.00 0 249 D
|
||||
ATOM 6413 C CD ? GLN Dxp 25 ? 57.407 27.989 46.515 0.00 0 252 D
|
||||
ATOM 6414 O OE1 ? GLN Dxp 25 ? 58.455 28.443 46.071 -5.09 0 252 D
|
||||
ATOM 6415 N NE2 ? GLN Dxp 25 ? 56.420 27.531 45.718 -0.42 0 252 D
|
||||
ATOM 6419 O O ? TYR Dxp 26 ? 59.073 21.717 51.991 -1.07 0 253 D
|
||||
ATOM 6420 C CB ? TYR Dxp 26 ? 59.704 22.984 49.387 0.00 0 253 D
|
||||
ATOM 6421 C CG ? TYR Dxp 26 ? 59.341 23.509 48.032 0.00 0 253 D
|
||||
ATOM 6422 C CD1 ? TYR Dxp 26 ? 60.183 24.385 47.362 0.00 0 253 D
|
||||
ATOM 6423 C CD2 ? TYR Dxp 26 ? 58.135 23.117 47.412 0.00 0 253 D
|
||||
ATOM 6424 C CE1 ? TYR Dxp 26 ? 59.877 24.854 46.075 0.00 0 253 D
|
||||
ATOM 6425 C CE2 ? TYR Dxp 26 ? 57.795 23.589 46.140 0.00 0 253 D
|
||||
ATOM 6426 C CZ ? TYR Dxp 26 ? 58.649 24.458 45.487 0.00 0 253 D
|
||||
ATOM 6427 O OH ? TYR Dxp 26 ? 58.288 24.914 44.228 -2.14 0 253 D
|
||||
ATOM 6445 C CB ? VAL Dxp 29 ? 62.944 20.625 50.067 0.00 0 256 D
|
||||
ATOM 6446 C CG1 ? VAL Dxp 29 ? 63.424 19.965 48.777 0.00 0 256 D
|
||||
ATOM 6447 C CG2 ? VAL Dxp 29 ? 61.867 19.746 50.754 0.00 0 256 D
|
||||
ATOM 6466 C CD ? GLU Dxp 31 ? 70.736 24.607 43.729 0.00 0 258 D
|
||||
ATOM 6467 O OE1 ? GLU Dxp 31 ? 70.105 25.647 44.001 0.00 0 258 D
|
||||
ATOM 6553 C CA ? ALA Dxp 42 ? 66.460 18.078 45.473 0.00 0 269 D
|
||||
ATOM 6554 C C ? ALA Dxp 42 ? 66.467 17.150 46.611 0.00 0 269 D
|
||||
ATOM 6555 O O ? ALA Dxp 42 ? 66.250 15.967 46.440 0.00 0 269 D
|
||||
ATOM 6556 C CB ? ALA Dxp 42 ? 64.982 18.340 44.987 0.00 0 269 D
|
||||
ATOM 6557 N N ? VAL Dxp 43 ? 66.710 17.707 47.791 0.00 0 270 D
|
||||
ATOM 6558 C CA ? VAL Dxp 43 ? 66.934 16.896 48.965 0.00 0 270 D
|
||||
ATOM 6559 C C ? VAL Dxp 43 ? 65.965 17.202 50.086 0.00 0 270 D
|
||||
ATOM 6564 N N ? LYS Dxp 44 ? 65.071 16.285 50.374 0.00 0 271 D
|
||||
ATOM 6565 C CA ? LYS Dxp 44 ? 64.214 16.433 51.505 0.00 0 271 D
|
||||
ATOM 6568 C CB ? LYS Dxp 44 ? 62.898 15.688 51.283 0.00 0 271 D
|
||||
ATOM 6569 C CG ? LYS Dxp 44 ? 61.806 16.127 52.262 0.00 0 271 D
|
||||
ATOM 6570 C CD ? LYS Dxp 44 ? 60.499 15.433 51.975 0.00 0 271 D
|
||||
ATOM 6571 C CE ? LYS Dxp 44 ? 59.381 16.004 52.877 0.00 0 271 D
|
||||
ATOM 6572 N NZ ? LYS Dxp 44 ? 57.996 15.644 52.375 -3.28 0 271 D
|
||||
ATOM 6626 C C ? GLU Dxp 55 ? 56.900 9.604 57.277 0.00 0 282 D
|
||||
ATOM 6627 O O ? GLU Dxp 55 ? 56.504 9.379 56.126 -3.21 0 282 D
|
||||
ATOM 6629 C CG ? GLU Dxp 55 ? 54.143 11.051 57.889 0.00 0 282 D
|
||||
ATOM 6630 C CD ? GLU Dxp 55 ? 52.863 10.284 58.185 0.00 0 282 D
|
||||
ATOM 6631 O OE1 ? GLU Dxp 55 ? 52.035 10.097 57.244 0.00 0 282 D
|
||||
ATOM 6653 C CA ? LYS Dxp 58 ? 56.760 5.661 54.816 0.00 0 285 D
|
||||
ATOM 6654 C C ? LYS Dxp 58 ? 56.799 6.379 53.467 0.00 0 285 D
|
||||
ATOM 6655 O O ? LYS Dxp 58 ? 56.637 5.732 52.412 0.00 0 285 D
|
||||
ATOM 6656 C CB ? LYS Dxp 58 ? 55.399 5.853 55.510 0.00 0 285 D
|
||||
ATOM 6657 N N ? GLU Dxp 59 ? 57.037 7.697 53.496 0.00 0 286 D
|
||||
ATOM 6658 C CA ? GLU Dxp 59 ? 57.186 8.499 52.273 0.00 0 286 D
|
||||
ATOM 6659 C C ? GLU Dxp 59 ? 58.269 7.947 51.334 0.00 0 286 D
|
||||
ATOM 6660 O O ? GLU Dxp 59 ? 57.982 7.657 50.173 0.00 0 286 D
|
||||
ATOM 6661 C CB ? GLU Dxp 59 ? 57.413 9.994 52.562 0.00 0 286 D
|
||||
ATOM 6662 C CG ? GLU Dxp 59 ? 57.119 10.830 51.310 0.00 0 286 D
|
||||
ATOM 6663 C CD ? GLU Dxp 59 ? 57.497 12.310 51.368 0.00 0 286 D
|
||||
ATOM 6664 O OE1 ? GLU Dxp 59 ? 57.674 12.906 52.458 -2.28 0 286 D
|
||||
ATOM 6665 O OE2 ? GLU Dxp 59 ? 57.595 12.886 50.275 0.00 0 286 D
|
||||
ATOM 6680 C CB ? VAL Dxp 62 ? 54.934 5.664 49.113 0.00 0 289 D
|
||||
ATOM 6681 C CG1 ? VAL Dxp 62 ? 53.788 5.636 48.109 0.00 0 289 D
|
||||
ATOM 6682 C CG2 ? VAL Dxp 62 ? 54.426 5.381 50.458 0.00 0 289 D
|
||||
ATOM 6683 N N ? MET Dxp 63 ? 57.661 5.982 47.544 0.00 0 290 D
|
||||
ATOM 6684 C CA ? MET Dxp 63 ? 58.332 6.530 46.387 0.00 0 290 D
|
||||
ATOM 6687 C CB ? MET Dxp 63 ? 59.097 7.770 46.788 0.00 0 290 D
|
||||
ATOM 6688 C CG ? MET Dxp 63 ? 58.233 8.978 46.901 0.00 0 290 D
|
||||
ATOM 6689 S SD ? MET Dxp 63 ? 59.342 10.341 47.098 0.00 0 290 D
|
||||
ATOM 6690 C CE ? MET Dxp 63 ? 59.360 10.409 48.847 0.00 0 290 D
|
||||
ATOM 6711 C CG1 ? ILE Dxp 66 ? 55.748 6.675 43.366 0.00 0 293 D
|
||||
ATOM 6713 C CD1 ? ILE Dxp 66 ? 54.653 7.398 44.141 0.00 0 293 D
|
||||
ATOM 6745 C CA ? LEU Dxp 71 ? 56.003 11.469 38.527 0.00 0 298 D
|
||||
ATOM 6746 C C ? LEU Dxp 71 ? 57.426 11.851 38.922 0.00 0 298 D
|
||||
ATOM 6748 C CB ? LEU Dxp 71 ? 55.487 10.215 39.179 0.00 0 298 D
|
||||
ATOM 6749 C CG ? LEU Dxp 71 ? 53.967 10.145 39.248 0.00 0 298 D
|
||||
ATOM 6750 C CD1 ? LEU Dxp 71 ? 53.599 8.721 39.390 0.00 0 298 D
|
||||
ATOM 6751 C CD2 ? LEU Dxp 71 ? 53.389 10.979 40.449 0.00 0 298 D
|
||||
ATOM 6752 N N ? VAL Dxp 72 ? 57.585 12.696 39.928 -1.09 0 299 D
|
||||
ATOM 6753 C CA ? VAL Dxp 72 ? 58.931 13.215 40.228 0.00 0 299 D
|
||||
ATOM 6754 C C ? VAL Dxp 72 ? 59.856 12.001 40.654 0.00 0 299 D
|
||||
ATOM 6755 O O ? VAL Dxp 72 ? 59.541 11.227 41.576 -7.50 0 299 D
|
||||
ATOM 6756 C CB ? VAL Dxp 72 ? 58.870 14.428 41.240 0.00 0 299 D
|
||||
ATOM 6757 C CG1 ? VAL Dxp 72 ? 58.423 13.974 42.618 0.00 0 299 D
|
||||
ATOM 6758 C CG2 ? VAL Dxp 72 ? 60.178 15.150 41.326 0.00 0 299 D
|
||||
ATOM 6856 C CA ? ILE Dxp 86 ? 65.111 11.772 50.324 0.00 0 313 D
|
||||
ATOM 6857 C C ? ILE Dxp 86 ? 65.591 12.642 49.200 0.00 0 313 D
|
||||
ATOM 6858 O O ? ILE Dxp 86 ? 65.641 13.840 49.353 0.00 0 313 D
|
||||
ATOM 6859 C CB ? ILE Dxp 86 ? 63.580 11.714 50.371 0.00 0 313 D
|
||||
ATOM 6861 C CG2 ? ILE Dxp 86 ? 62.965 11.227 49.042 0.00 0 313 D
|
||||
ATOM 6863 N N ? ILE Dxp 87 ? 66.006 12.036 48.105 0.00 0 314 D
|
||||
ATOM 6871 N N ? THR Dxp 88 ? 65.495 13.640 45.119 0.00 0 315 D
|
||||
ATOM 6875 C CB ? THR Dxp 88 ? 63.341 14.038 43.772 0.00 0 315 D
|
||||
ATOM 6876 O OG1 ? THR Dxp 88 ? 63.295 15.440 44.108 0.00 0 315 D
|
||||
ATOM 6877 C CG2 ? THR Dxp 88 ? 62.489 13.239 44.727 0.00 0 315 D
|
||||
ATOM 6880 C C ? GLU Dxp 89 ? 65.113 16.493 40.871 0.00 0 316 D
|
||||
ATOM 6881 O O ? GLU Dxp 89 ? 64.168 16.713 41.645 0.00 0 316 D
|
||||
ATOM 6887 N N ? PHE Dxp 90 ? 65.755 17.460 40.261 -1.09 0 317 D
|
||||
ATOM 6888 C CA ? PHE Dxp 90 ? 65.499 18.836 40.501 0.00 0 317 D
|
||||
ATOM 6889 C C ? PHE Dxp 90 ? 64.882 19.302 39.199 0.00 0 317 D
|
||||
ATOM 6891 C CB ? PHE Dxp 90 ? 66.817 19.555 40.732 0.00 0 317 D
|
||||
ATOM 6892 C CG ? PHE Dxp 90 ? 66.705 21.047 40.608 0.00 0 317 D
|
||||
ATOM 6893 C CD1 ? PHE Dxp 90 ? 66.360 21.823 41.727 0.00 0 317 D
|
||||
ATOM 6895 C CE1 ? PHE Dxp 90 ? 66.251 23.209 41.616 0.00 0 317 D
|
||||
ATOM 6896 C CE2 ? PHE Dxp 90 ? 66.827 23.019 39.259 0.00 0 317 D
|
||||
ATOM 6897 C CZ ? PHE Dxp 90 ? 66.475 23.808 40.403 0.00 0 317 D
|
||||
ATOM 6898 N N ? MET Dxp 91 ? 63.736 19.963 39.260 0.00 0 318 D
|
||||
ATOM 6899 C CA ? MET Dxp 91 ? 63.043 20.365 38.022 0.00 0 318 D
|
||||
ATOM 6900 C C ? MET Dxp 91 ? 63.336 21.794 37.710 0.00 0 318 D
|
||||
ATOM 6901 O O ? MET Dxp 91 ? 63.034 22.679 38.496 0.00 0 318 D
|
||||
ATOM 6902 C CB ? MET Dxp 91 ? 61.552 20.075 38.131 0.00 0 318 D
|
||||
ATOM 6908 C C ? THR Dxp 92 ? 63.568 24.501 36.393 0.00 0 319 D
|
||||
ATOM 6909 O O ? THR Dxp 92 ? 63.997 25.572 36.851 0.00 0 319 D
|
||||
ATOM 6914 C CA ? TYR Dxp 93 ? 61.441 25.543 36.069 0.00 0 320 D
|
||||
ATOM 6915 C C ? TYR Dxp 93 ? 60.588 25.697 37.338 0.00 0 320 D
|
||||
ATOM 6916 O O ? TYR Dxp 93 ? 59.826 26.639 37.454 0.00 0 320 D
|
||||
ATOM 6925 N N ? GLY Dxp 94 ? 60.701 24.762 38.280 0.00 0 321 D
|
||||
ATOM 6926 C CA ? GLY Dxp 94 ? 60.034 24.932 39.574 0.00 0 321 D
|
||||
ATOM 6927 C C ? GLY Dxp 94 ? 58.584 24.495 39.537 0.00 0 321 D
|
||||
ATOM 6929 N N ? ASN Dxp 95 ? 57.778 24.953 40.502 -2.19 0 322 D
|
||||
ATOM 6930 C CA ? ASN Dxp 95 ? 56.386 24.517 40.572 0.00 0 322 D
|
||||
ATOM 6932 O O ? ASN Dxp 95 ? 55.729 26.285 39.010 0.00 0 322 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 6957 C CB ? ASP Dxp 98 ? 55.535 30.185 40.403 0.00 0 325 D
|
||||
ATOM 6958 C CG ? ASP Dxp 98 ? 55.143 30.209 41.861 0.00 0 325 D
|
||||
ATOM 6960 O OD2 ? ASP Dxp 98 ? 55.820 29.536 42.600 -2.55 0 325 D
|
||||
ATOM 7194 C CG ? LEU Dxp 127 ? 49.824 8.196 41.228 0.00 0 354 D
|
||||
ATOM 7195 C CD1 ? LEU Dxp 127 ? 49.551 9.478 41.993 0.00 0 354 D
|
||||
ATOM 7196 C CD2 ? LEU Dxp 127 ? 50.885 7.312 42.017 0.00 0 354 D
|
||||
ATOM 7236 C CB ? PHE Dxp 132 ? 48.964 5.452 44.735 0.00 0 359 D
|
||||
ATOM 7237 C CG ? PHE Dxp 132 ? 50.048 4.498 45.077 0.00 0 359 D
|
||||
ATOM 7239 C CD2 ? PHE Dxp 132 ? 50.695 4.565 46.284 0.00 0 359 D
|
||||
ATOM 7241 C CE2 ? PHE Dxp 132 ? 51.716 3.665 46.583 0.00 0 359 D
|
||||
ATOM 7243 N N ? ILE Dxp 133 ? 46.537 6.891 46.024 -1.93 0 360 D
|
||||
ATOM 7245 C C ? ILE Dxp 133 ? 46.737 9.259 46.259 0.00 0 360 D
|
||||
ATOM 7246 O O ? ILE Dxp 133 ? 47.623 9.183 47.095 0.00 0 360 D
|
||||
ATOM 7251 N N ? HIS Dxp 134 ? 46.595 10.297 45.460 0.00 0 361 D
|
||||
ATOM 7252 C CA ? HIS Dxp 134 ? 47.370 11.498 45.668 0.00 0 361 D
|
||||
ATOM 7253 C C ? HIS Dxp 134 ? 46.953 12.278 46.936 0.00 0 361 D
|
||||
ATOM 7254 O O ? HIS Dxp 134 ? 47.812 12.555 47.804 0.00 0 361 D
|
||||
ATOM 7255 C CB ? HIS Dxp 134 ? 47.334 12.399 44.428 0.00 0 361 D
|
||||
ATOM 7256 C CG ? HIS Dxp 134 ? 48.415 13.421 44.453 0.00 0 361 D
|
||||
ATOM 7257 N ND1 ? HIS Dxp 134 ? 48.485 14.377 45.431 0.00 0 361 D
|
||||
ATOM 7258 C CD2 ? HIS Dxp 134 ? 49.543 13.548 43.730 0.00 0 361 D
|
||||
ATOM 7259 C CE1 ? HIS Dxp 134 ? 49.558 15.116 45.253 0.00 0 361 D
|
||||
ATOM 7260 N NE2 ? HIS Dxp 134 ? 50.218 14.635 44.230 0.00 0 361 D
|
||||
ATOM 7328 C CG ? LEU Dxp 143 ? 58.274 20.017 40.820 0.00 0 370 D
|
||||
ATOM 7329 C CD1 ? LEU Dxp 143 ? 59.244 18.841 41.193 0.00 0 370 D
|
||||
ATOM 7330 C CD2 ? LEU Dxp 143 ? 58.782 21.410 41.356 0.00 0 370 D
|
||||
ATOM 7395 C C ? VAL Dxp 152 ? 54.278 15.041 40.879 0.00 0 379 D
|
||||
ATOM 7396 O O ? VAL Dxp 152 ? 55.001 14.074 40.818 0.00 0 379 D
|
||||
ATOM 7398 C CG1 ? VAL Dxp 152 ? 51.341 14.429 40.809 0.00 0 379 D
|
||||
ATOM 7400 N N ? ALA Dxp 153 ? 54.162 15.769 41.970 0.00 0 380 D
|
||||
ATOM 7401 C CA ? ALA Dxp 153 ? 54.851 15.556 43.189 0.00 0 380 D
|
||||
ATOM 7402 C C ? ALA Dxp 153 ? 53.826 15.699 44.308 0.00 0 380 D
|
||||
ATOM 7403 O O ? ALA Dxp 153 ? 52.619 15.769 44.076 0.00 0 380 D
|
||||
ATOM 7404 C CB ? ALA Dxp 153 ? 55.891 16.596 43.353 0.00 0 380 D
|
||||
ATOM 7405 N N ? ASP Dxp 154 ? 54.325 15.719 45.523 0.00 0 381 D
|
||||
ATOM 7406 C CA ? ASP Dxp 154 ? 53.526 15.970 46.675 0.00 0 381 D
|
||||
ATOM 7407 C C ? ASP Dxp 154 ? 54.490 16.514 47.699 0.00 0 381 D
|
||||
ATOM 7408 O O ? ASP Dxp 154 ? 55.352 15.791 48.188 0.00 0 381 D
|
||||
ATOM 7409 C CB ? ASP Dxp 154 ? 52.864 14.692 47.175 0.00 0 381 D
|
||||
ATOM 7410 C CG ? ASP Dxp 154 ? 51.982 14.931 48.357 0.00 0 381 D
|
||||
ATOM 7411 O OD1 ? ASP Dxp 154 ? 51.809 16.053 48.830 -4.29 0 381 D
|
||||
ATOM 7412 O OD2 ? ASP Dxp 154 ? 51.451 13.986 48.870 -1.62 0 381 D
|
||||
ATOM 7413 N N ? PHE Dxp 155 ? 54.377 17.799 47.998 0.00 0 382 D
|
||||
ATOM 7414 C CA ? PHE Dxp 155 ? 55.356 18.410 48.844 0.00 0 382 D
|
||||
ATOM 7415 C C ? PHE Dxp 155 ? 54.936 18.484 50.300 0.00 0 382 D
|
||||
ATOM 7416 O O ? PHE Dxp 155 ? 55.635 19.113 51.089 -1.07 0 382 D
|
||||
ATOM 7417 C CB ? PHE Dxp 155 ? 55.748 19.792 48.329 0.00 0 382 D
|
||||
ATOM 7418 C CG ? PHE Dxp 155 ? 56.120 19.814 46.868 0.00 0 382 D
|
||||
ATOM 7420 C CD2 ? PHE Dxp 155 ? 56.995 18.870 46.332 0.00 0 382 D
|
||||
ATOM 7421 C CE1 ? PHE Dxp 155 ? 55.921 20.831 44.680 0.00 0 382 D
|
||||
ATOM 7422 C CE2 ? PHE Dxp 155 ? 57.327 18.902 44.964 0.00 0 382 D
|
||||
ATOM 7423 C CZ ? PHE Dxp 155 ? 56.783 19.883 44.153 0.00 0 382 D
|
||||
ATOM 7424 N N ? GLY Dxp 156 ? 53.836 17.822 50.662 0.00 0 383 D
|
||||
ATOM 7425 C CA ? GLY Dxp 156 ? 53.352 17.790 52.036 0.00 0 383 D
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 30:
|
||||
6 - Hydrophobicity Score : 13.1000
|
||||
7 - Polarity Score : 5
|
||||
8 - Amino Acid based volume Score : 3.9000
|
||||
9 - Pocket volume (Monte Carlo) : 361.6746
|
||||
9 - Pocket volume (Monte Carlo) : 369.3806
|
||||
10 -Pocket volume (convex hull) : 39.9031
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 13.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,33 +37,34 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3308 O O . ASP B . 164 ? 27.151 43.554 37.600 -1.21 0 B
|
||||
ATOM 3313 O O . THR B . 165 ? 24.462 45.035 38.384 -2.14 0 B
|
||||
ATOM 3405 C CG . LYS B . 177 ? 24.464 39.615 42.306 0.00 0 B
|
||||
ATOM 3406 C CD . LYS B . 177 ? 25.964 39.772 42.543 0.00 0 B
|
||||
ATOM 3422 C CH2 . TRP B . 178 ? 24.948 45.190 44.295 0.00 0 B
|
||||
ATOM 3678 C CB . SER B . 211 ? 30.018 43.102 45.878 0.00 0 B
|
||||
ATOM 3686 C CD . PRO B . 212 ? 26.363 42.775 46.525 0.00 0 B
|
||||
ATOM 3683 O O . PRO B . 212 ? 27.502 39.687 45.538 -1.07 0 B
|
||||
ATOM 3408 N NZ . LYS B . 177 ? 28.079 38.314 42.470 0.00 0 B
|
||||
ATOM 3315 O OG1 . THR B . 165 ? 27.785 47.295 40.411 -2.69 0 B
|
||||
ATOM 3679 O OG . SER B . 211 ? 30.571 44.344 45.570 0.00 0 B
|
||||
ATOM 3421 C CZ3 . TRP B . 178 ? 24.294 44.617 43.200 0.00 0 B
|
||||
ATOM 3733 C CD2 . LEU B . 218 ? 25.994 39.197 38.463 0.00 0 B
|
||||
ATOM 3407 C CE . LYS B . 177 ? 26.663 38.511 41.999 0.00 0 B
|
||||
ATOM 3309 C CB . ASP B . 164 ? 29.556 43.103 36.104 0.00 0 B
|
||||
ATOM 3731 C CG . LEU B . 218 ? 26.746 38.765 37.215 0.00 0 B
|
||||
ATOM 3732 C CD1 . LEU B . 218 ? 26.904 39.928 36.336 0.00 0 B
|
||||
ATOM 3400 N N . LYS B . 177 ? 22.059 41.042 41.095 0.00 0 B
|
||||
ATOM 3404 C CB . LYS B . 177 ? 23.625 40.732 42.913 0.00 0 B
|
||||
ATOM 3311 C CA . THR B . 165 ? 26.568 46.000 38.856 0.00 0 B
|
||||
ATOM 3310 N N . THR B . 165 ? 27.717 45.708 37.984 -1.09 0 B
|
||||
ATOM 3307 C C . ASP B . 164 ? 27.840 44.547 37.321 0.00 0 B
|
||||
ATOM 3713 O O . ILE B . 216 ? 28.851 36.052 40.595 -4.02 0 B
|
||||
ATOM 3707 C CA . GLY B . 215 ? 32.598 35.981 43.265 0.00 0 B
|
||||
ATOM 3709 O O . GLY B . 215 ? 32.021 34.395 41.605 0.00 0 B
|
||||
ATOM 3708 C C . GLY B . 215 ? 31.630 35.052 42.556 0.00 0 B
|
||||
ATOM 3706 N N . GLY B . 215 ? 31.992 36.921 44.159 0.00 0 B
|
||||
ATOM 3700 C CA . PRO B . 214 ? 30.804 37.638 46.187 0.00 0 B
|
||||
ATOM 3308 O O ? ASP Bxp 164 ? 27.151 43.554 37.600 -1.21 0 391 B
|
||||
ATOM 3313 O O ? THR Bxp 165 ? 24.462 45.035 38.384 -2.14 0 392 B
|
||||
ATOM 3405 C CG ? LYS Bxp 177 ? 24.464 39.615 42.306 0.00 0 404 B
|
||||
ATOM 3406 C CD ? LYS Bxp 177 ? 25.964 39.772 42.543 0.00 0 404 B
|
||||
ATOM 3422 C CH2 ? TRP Bxp 178 ? 24.948 45.190 44.295 0.00 0 405 B
|
||||
ATOM 3678 C CB ? SER Bxp 211 ? 30.018 43.102 45.878 0.00 0 438 B
|
||||
ATOM 3686 C CD ? PRO Bxp 212 ? 26.363 42.775 46.525 0.00 0 439 B
|
||||
ATOM 3683 O O ? PRO Bxp 212 ? 27.502 39.687 45.538 -1.07 0 439 B
|
||||
ATOM 3408 N NZ ? LYS Bxp 177 ? 28.079 38.314 42.470 0.00 0 404 B
|
||||
ATOM 3315 O OG1 ? THR Bxp 165 ? 27.785 47.295 40.411 -2.69 0 392 B
|
||||
ATOM 3679 O OG ? SER Bxp 211 ? 30.571 44.344 45.570 0.00 0 438 B
|
||||
ATOM 3421 C CZ3 ? TRP Bxp 178 ? 24.294 44.617 43.200 0.00 0 405 B
|
||||
ATOM 3733 C CD2 ? LEU Bxp 218 ? 25.994 39.197 38.463 0.00 0 445 B
|
||||
ATOM 3407 C CE ? LYS Bxp 177 ? 26.663 38.511 41.999 0.00 0 404 B
|
||||
ATOM 3309 C CB ? ASP Bxp 164 ? 29.556 43.103 36.104 0.00 0 391 B
|
||||
ATOM 3731 C CG ? LEU Bxp 218 ? 26.746 38.765 37.215 0.00 0 445 B
|
||||
ATOM 3732 C CD1 ? LEU Bxp 218 ? 26.904 39.928 36.336 0.00 0 445 B
|
||||
ATOM 3400 N N ? LYS Bxp 177 ? 22.059 41.042 41.095 0.00 0 404 B
|
||||
ATOM 3404 C CB ? LYS Bxp 177 ? 23.625 40.732 42.913 0.00 0 404 B
|
||||
ATOM 3311 C CA ? THR Bxp 165 ? 26.568 46.000 38.856 0.00 0 392 B
|
||||
ATOM 3310 N N ? THR Bxp 165 ? 27.717 45.708 37.984 -1.09 0 392 B
|
||||
ATOM 3307 C C ? ASP Bxp 164 ? 27.840 44.547 37.321 0.00 0 391 B
|
||||
ATOM 3713 O O ? ILE Bxp 216 ? 28.851 36.052 40.595 -4.02 0 443 B
|
||||
ATOM 3707 C CA ? GLY Bxp 215 ? 32.598 35.981 43.265 0.00 0 442 B
|
||||
ATOM 3709 O O ? GLY Bxp 215 ? 32.021 34.395 41.605 0.00 0 442 B
|
||||
ATOM 3708 C C ? GLY Bxp 215 ? 31.630 35.052 42.556 0.00 0 442 B
|
||||
ATOM 3706 N N ? GLY Bxp 215 ? 31.992 36.921 44.159 0.00 0 442 B
|
||||
ATOM 3700 C CA ? PRO Bxp 214 ? 30.804 37.638 46.187 0.00 0 441 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,55 +15,56 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3305 N N . ASP B . 164 ? 29.908 45.575 36.198 0.00 0 B
|
||||
ATOM 3306 C CA . ASP B . 164 ? 28.891 44.496 36.165 0.00 0 B
|
||||
ATOM 3307 C C . ASP B . 164 ? 27.840 44.547 37.321 0.00 0 B
|
||||
ATOM 3308 O O . ASP B . 164 ? 27.151 43.554 37.600 -1.21 0 B
|
||||
ATOM 3309 C CB . ASP B . 164 ? 29.556 43.103 36.104 0.00 0 B
|
||||
ATOM 3310 N N . THR B . 165 ? 27.717 45.708 37.984 -1.09 0 B
|
||||
ATOM 3311 C CA . THR B . 165 ? 26.568 46.000 38.856 0.00 0 B
|
||||
ATOM 3312 C C . THR B . 165 ? 25.293 45.859 38.052 0.00 0 B
|
||||
ATOM 3313 O O . THR B . 165 ? 24.462 45.035 38.384 -2.14 0 B
|
||||
ATOM 3314 C CB . THR B . 165 ? 26.698 47.367 39.497 0.00 0 B
|
||||
ATOM 3315 O OG1 . THR B . 165 ? 27.785 47.295 40.411 -2.69 0 B
|
||||
ATOM 3392 N N . ILE B . 176 ? 21.472 42.362 38.641 0.00 0 B
|
||||
ATOM 3393 C CA . ILE B . 176 ? 21.108 40.929 38.881 0.00 0 B
|
||||
ATOM 3394 C C . ILE B . 176 ? 21.071 40.558 40.347 0.00 0 B
|
||||
ATOM 3396 C CB . ILE B . 176 ? 21.966 39.989 38.044 0.00 0 B
|
||||
ATOM 3400 N N . LYS B . 177 ? 22.059 41.042 41.095 0.00 0 B
|
||||
ATOM 3401 C CA . LYS B . 177 ? 22.185 40.603 42.480 0.00 0 B
|
||||
ATOM 3404 C CB . LYS B . 177 ? 23.625 40.732 42.913 0.00 0 B
|
||||
ATOM 3405 C CG . LYS B . 177 ? 24.464 39.615 42.306 0.00 0 B
|
||||
ATOM 3406 C CD . LYS B . 177 ? 25.964 39.772 42.543 0.00 0 B
|
||||
ATOM 3407 C CE . LYS B . 177 ? 26.663 38.511 41.999 0.00 0 B
|
||||
ATOM 3408 N NZ . LYS B . 177 ? 28.079 38.314 42.470 0.00 0 B
|
||||
ATOM 3419 C CE3 . TRP B . 178 ? 22.913 44.513 43.164 0.00 0 B
|
||||
ATOM 3421 C CZ3 . TRP B . 178 ? 24.294 44.617 43.200 0.00 0 B
|
||||
ATOM 3422 C CH2 . TRP B . 178 ? 24.948 45.190 44.295 0.00 0 B
|
||||
ATOM 3675 C CA . SER B . 211 ? 29.156 43.225 47.157 0.00 0 B
|
||||
ATOM 3676 C C . SER B . 211 ? 28.502 41.873 47.480 0.00 0 B
|
||||
ATOM 3677 O O . SER B . 211 ? 29.157 40.946 47.931 -1.07 0 B
|
||||
ATOM 3678 C CB . SER B . 211 ? 30.018 43.102 45.878 0.00 0 B
|
||||
ATOM 3679 O OG . SER B . 211 ? 30.571 44.344 45.570 0.00 0 B
|
||||
ATOM 3680 N N . PRO B . 212 ? 27.212 41.746 47.193 0.00 0 B
|
||||
ATOM 3683 O O . PRO B . 212 ? 27.502 39.687 45.538 -1.07 0 B
|
||||
ATOM 3685 C CG . PRO B . 212 ? 25.063 42.030 46.210 0.00 0 B
|
||||
ATOM 3686 C CD . PRO B . 212 ? 26.363 42.775 46.525 0.00 0 B
|
||||
ATOM 3689 C C . TYR B . 213 ? 28.452 37.120 45.720 0.00 0 B
|
||||
ATOM 3690 O O . TYR B . 213 ? 28.681 37.094 44.519 0.00 0 B
|
||||
ATOM 3699 N N . PRO B . 214 ? 29.411 37.369 46.621 0.00 0 B
|
||||
ATOM 3700 C CA . PRO B . 214 ? 30.804 37.638 46.187 0.00 0 B
|
||||
ATOM 3701 C C . PRO B . 214 ? 31.439 36.545 45.323 0.00 0 B
|
||||
ATOM 3703 C CB . PRO B . 214 ? 31.573 37.783 47.505 0.00 0 B
|
||||
ATOM 3706 N N . GLY B . 215 ? 31.992 36.921 44.159 0.00 0 B
|
||||
ATOM 3707 C CA . GLY B . 215 ? 32.598 35.981 43.265 0.00 0 B
|
||||
ATOM 3708 C C . GLY B . 215 ? 31.630 35.052 42.556 0.00 0 B
|
||||
ATOM 3709 O O . GLY B . 215 ? 32.021 34.395 41.605 0.00 0 B
|
||||
ATOM 3710 N N . ILE B . 216 ? 30.363 34.987 42.973 0.00 0 B
|
||||
ATOM 3712 C C . ILE B . 216 ? 29.102 34.842 40.748 0.00 0 B
|
||||
ATOM 3713 O O . ILE B . 216 ? 28.851 36.052 40.595 -4.02 0 B
|
||||
ATOM 3731 C CG . LEU B . 218 ? 26.746 38.765 37.215 0.00 0 B
|
||||
ATOM 3732 C CD1 . LEU B . 218 ? 26.904 39.928 36.336 0.00 0 B
|
||||
ATOM 3733 C CD2 . LEU B . 218 ? 25.994 39.197 38.463 0.00 0 B
|
||||
ATOM 3305 N N ? ASP Bxp 164 ? 29.908 45.575 36.198 0.00 0 391 B
|
||||
ATOM 3306 C CA ? ASP Bxp 164 ? 28.891 44.496 36.165 0.00 0 391 B
|
||||
ATOM 3307 C C ? ASP Bxp 164 ? 27.840 44.547 37.321 0.00 0 391 B
|
||||
ATOM 3308 O O ? ASP Bxp 164 ? 27.151 43.554 37.600 -1.21 0 391 B
|
||||
ATOM 3309 C CB ? ASP Bxp 164 ? 29.556 43.103 36.104 0.00 0 391 B
|
||||
ATOM 3310 N N ? THR Bxp 165 ? 27.717 45.708 37.984 -1.09 0 392 B
|
||||
ATOM 3311 C CA ? THR Bxp 165 ? 26.568 46.000 38.856 0.00 0 392 B
|
||||
ATOM 3312 C C ? THR Bxp 165 ? 25.293 45.859 38.052 0.00 0 392 B
|
||||
ATOM 3313 O O ? THR Bxp 165 ? 24.462 45.035 38.384 -2.14 0 392 B
|
||||
ATOM 3314 C CB ? THR Bxp 165 ? 26.698 47.367 39.497 0.00 0 392 B
|
||||
ATOM 3315 O OG1 ? THR Bxp 165 ? 27.785 47.295 40.411 -2.69 0 392 B
|
||||
ATOM 3392 N N ? ILE Bxp 176 ? 21.472 42.362 38.641 0.00 0 403 B
|
||||
ATOM 3393 C CA ? ILE Bxp 176 ? 21.108 40.929 38.881 0.00 0 403 B
|
||||
ATOM 3394 C C ? ILE Bxp 176 ? 21.071 40.558 40.347 0.00 0 403 B
|
||||
ATOM 3396 C CB ? ILE Bxp 176 ? 21.966 39.989 38.044 0.00 0 403 B
|
||||
ATOM 3400 N N ? LYS Bxp 177 ? 22.059 41.042 41.095 0.00 0 404 B
|
||||
ATOM 3401 C CA ? LYS Bxp 177 ? 22.185 40.603 42.480 0.00 0 404 B
|
||||
ATOM 3404 C CB ? LYS Bxp 177 ? 23.625 40.732 42.913 0.00 0 404 B
|
||||
ATOM 3405 C CG ? LYS Bxp 177 ? 24.464 39.615 42.306 0.00 0 404 B
|
||||
ATOM 3406 C CD ? LYS Bxp 177 ? 25.964 39.772 42.543 0.00 0 404 B
|
||||
ATOM 3407 C CE ? LYS Bxp 177 ? 26.663 38.511 41.999 0.00 0 404 B
|
||||
ATOM 3408 N NZ ? LYS Bxp 177 ? 28.079 38.314 42.470 0.00 0 404 B
|
||||
ATOM 3419 C CE3 ? TRP Bxp 178 ? 22.913 44.513 43.164 0.00 0 405 B
|
||||
ATOM 3421 C CZ3 ? TRP Bxp 178 ? 24.294 44.617 43.200 0.00 0 405 B
|
||||
ATOM 3422 C CH2 ? TRP Bxp 178 ? 24.948 45.190 44.295 0.00 0 405 B
|
||||
ATOM 3675 C CA ? SER Bxp 211 ? 29.156 43.225 47.157 0.00 0 438 B
|
||||
ATOM 3676 C C ? SER Bxp 211 ? 28.502 41.873 47.480 0.00 0 438 B
|
||||
ATOM 3677 O O ? SER Bxp 211 ? 29.157 40.946 47.931 -1.07 0 438 B
|
||||
ATOM 3678 C CB ? SER Bxp 211 ? 30.018 43.102 45.878 0.00 0 438 B
|
||||
ATOM 3679 O OG ? SER Bxp 211 ? 30.571 44.344 45.570 0.00 0 438 B
|
||||
ATOM 3680 N N ? PRO Bxp 212 ? 27.212 41.746 47.193 0.00 0 439 B
|
||||
ATOM 3683 O O ? PRO Bxp 212 ? 27.502 39.687 45.538 -1.07 0 439 B
|
||||
ATOM 3685 C CG ? PRO Bxp 212 ? 25.063 42.030 46.210 0.00 0 439 B
|
||||
ATOM 3686 C CD ? PRO Bxp 212 ? 26.363 42.775 46.525 0.00 0 439 B
|
||||
ATOM 3689 C C ? TYR Bxp 213 ? 28.452 37.120 45.720 0.00 0 440 B
|
||||
ATOM 3690 O O ? TYR Bxp 213 ? 28.681 37.094 44.519 0.00 0 440 B
|
||||
ATOM 3699 N N ? PRO Bxp 214 ? 29.411 37.369 46.621 0.00 0 441 B
|
||||
ATOM 3700 C CA ? PRO Bxp 214 ? 30.804 37.638 46.187 0.00 0 441 B
|
||||
ATOM 3701 C C ? PRO Bxp 214 ? 31.439 36.545 45.323 0.00 0 441 B
|
||||
ATOM 3703 C CB ? PRO Bxp 214 ? 31.573 37.783 47.505 0.00 0 441 B
|
||||
ATOM 3706 N N ? GLY Bxp 215 ? 31.992 36.921 44.159 0.00 0 442 B
|
||||
ATOM 3707 C CA ? GLY Bxp 215 ? 32.598 35.981 43.265 0.00 0 442 B
|
||||
ATOM 3708 C C ? GLY Bxp 215 ? 31.630 35.052 42.556 0.00 0 442 B
|
||||
ATOM 3709 O O ? GLY Bxp 215 ? 32.021 34.395 41.605 0.00 0 442 B
|
||||
ATOM 3710 N N ? ILE Bxp 216 ? 30.363 34.987 42.973 0.00 0 443 B
|
||||
ATOM 3712 C C ? ILE Bxp 216 ? 29.102 34.842 40.748 0.00 0 443 B
|
||||
ATOM 3713 O O ? ILE Bxp 216 ? 28.851 36.052 40.595 -4.02 0 443 B
|
||||
ATOM 3731 C CG ? LEU Bxp 218 ? 26.746 38.765 37.215 0.00 0 445 B
|
||||
ATOM 3732 C CD1 ? LEU Bxp 218 ? 26.904 39.928 36.336 0.00 0 445 B
|
||||
ATOM 3733 C CD2 ? LEU Bxp 218 ? 25.994 39.197 38.463 0.00 0 445 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 31:
|
||||
6 - Hydrophobicity Score : 14.5000
|
||||
7 - Polarity Score : 3
|
||||
8 - Amino Acid based volume Score : 4.1250
|
||||
9 - Pocket volume (Monte Carlo) : 311.7435
|
||||
9 - Pocket volume (Monte Carlo) : 320.2232
|
||||
10 -Pocket volume (convex hull) : 18.5779
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 19.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,27 +37,28 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 578 C CE1 . PHE A . 84 ? 9.022 7.022 32.326 0.00 0 A
|
||||
ATOM 347 C CB . VAL A . 53 ? 9.518 11.423 34.079 0.00 0 A
|
||||
ATOM 318 C CB . ASP A . 49 ? 15.460 8.001 36.408 0.00 0 A
|
||||
ATOM 576 C CD1 . PHE A . 84 ? 10.020 7.279 31.353 0.00 0 A
|
||||
ATOM 325 O O . THR A . 50 ? 13.753 11.886 36.017 -0.54 0 A
|
||||
ATOM 321 O OD2 . ASP A . 49 ? 14.516 5.990 37.244 -0.95 0 A
|
||||
ATOM 349 C CG2 . VAL A . 53 ? 8.506 10.392 33.534 0.00 0 A
|
||||
ATOM 561 C CG . PRO A . 82 ? 10.732 3.280 34.195 0.00 0 A
|
||||
ATOM 348 C CG1 . VAL A . 53 ? 9.081 12.091 35.427 0.00 0 A
|
||||
ATOM 319 C CG . ASP A . 49 ? 15.469 6.493 36.614 0.00 0 A
|
||||
ATOM 560 C CB . PRO A . 82 ? 12.030 2.927 33.492 0.00 0 A
|
||||
ATOM 564 C CA . PRO A . 83 ? 14.000 2.962 30.575 0.00 0 A
|
||||
ATOM 320 O OD1 . ASP A . 49 ? 16.422 5.816 36.164 -0.95 0 A
|
||||
ATOM 568 C CG . PRO A . 83 ? 15.808 1.347 30.237 0.00 0 A
|
||||
ATOM 563 N N . PRO A . 83 ? 13.592 1.581 30.904 0.00 0 A
|
||||
ATOM 304 O O . LEU A . 46 ? 16.573 7.011 31.379 -2.14 0 A
|
||||
ATOM 570 N N . PHE A . 84 ? 12.779 4.833 29.577 0.00 0 A
|
||||
ATOM 567 C CB . PRO A . 83 ? 15.457 2.812 30.082 0.00 0 A
|
||||
ATOM 312 O O . LYS A . 47 ? 19.128 6.617 33.897 0.00 0 A
|
||||
ATOM 308 C CD2 . LEU A . 46 ? 12.808 10.745 31.273 0.00 0 A
|
||||
ATOM 306 C CG . LEU A . 46 ? 14.285 10.407 31.218 0.00 0 A
|
||||
ATOM 305 C CB . LEU A . 46 ? 14.483 9.154 30.366 0.00 0 A
|
||||
ATOM 578 C CE1 ? PHE Axp 84 ? 9.022 7.022 32.326 0.00 0 311 A
|
||||
ATOM 347 C CB ? VAL Axp 53 ? 9.518 11.423 34.079 0.00 0 280 A
|
||||
ATOM 318 C CB ? ASP Axp 49 ? 15.460 8.001 36.408 0.00 0 276 A
|
||||
ATOM 576 C CD1 ? PHE Axp 84 ? 10.020 7.279 31.353 0.00 0 311 A
|
||||
ATOM 325 O O ? THR Axp 50 ? 13.753 11.886 36.017 -0.54 0 277 A
|
||||
ATOM 321 O OD2 ? ASP Axp 49 ? 14.516 5.990 37.244 -0.95 0 276 A
|
||||
ATOM 349 C CG2 ? VAL Axp 53 ? 8.506 10.392 33.534 0.00 0 280 A
|
||||
ATOM 561 C CG ? PRO Axp 82 ? 10.732 3.280 34.195 0.00 0 309 A
|
||||
ATOM 348 C CG1 ? VAL Axp 53 ? 9.081 12.091 35.427 0.00 0 280 A
|
||||
ATOM 319 C CG ? ASP Axp 49 ? 15.469 6.493 36.614 0.00 0 276 A
|
||||
ATOM 560 C CB ? PRO Axp 82 ? 12.030 2.927 33.492 0.00 0 309 A
|
||||
ATOM 564 C CA ? PRO Axp 83 ? 14.000 2.962 30.575 0.00 0 310 A
|
||||
ATOM 320 O OD1 ? ASP Axp 49 ? 16.422 5.816 36.164 -0.95 0 276 A
|
||||
ATOM 568 C CG ? PRO Axp 83 ? 15.808 1.347 30.237 0.00 0 310 A
|
||||
ATOM 563 N N ? PRO Axp 83 ? 13.592 1.581 30.904 0.00 0 310 A
|
||||
ATOM 304 O O ? LEU Axp 46 ? 16.573 7.011 31.379 -2.14 0 273 A
|
||||
ATOM 570 N N ? PHE Axp 84 ? 12.779 4.833 29.577 0.00 0 311 A
|
||||
ATOM 567 C CB ? PRO Axp 83 ? 15.457 2.812 30.082 0.00 0 310 A
|
||||
ATOM 312 O O ? LYS Axp 47 ? 19.128 6.617 33.897 0.00 0 274 A
|
||||
ATOM 308 C CD2 ? LEU Axp 46 ? 12.808 10.745 31.273 0.00 0 273 A
|
||||
ATOM 306 C CG ? LEU Axp 46 ? 14.285 10.407 31.218 0.00 0 273 A
|
||||
ATOM 305 C CB ? LEU Axp 46 ? 14.483 9.154 30.366 0.00 0 273 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,39 +15,40 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 302 C CA . LEU A . 46 ? 15.918 8.854 29.945 0.00 0 A
|
||||
ATOM 303 C C . LEU A . 46 ? 16.720 8.211 31.087 0.00 0 A
|
||||
ATOM 304 O O . LEU A . 46 ? 16.573 7.011 31.379 -2.14 0 A
|
||||
ATOM 305 C CB . LEU A . 46 ? 14.483 9.154 30.366 0.00 0 A
|
||||
ATOM 306 C CG . LEU A . 46 ? 14.285 10.407 31.218 0.00 0 A
|
||||
ATOM 308 C CD2 . LEU A . 46 ? 12.808 10.745 31.273 0.00 0 A
|
||||
ATOM 311 C C . LYS A . 47 ? 18.202 7.333 33.490 0.00 0 A
|
||||
ATOM 312 O O . LYS A . 47 ? 19.128 6.617 33.897 0.00 0 A
|
||||
ATOM 318 C CB . ASP A . 49 ? 15.460 8.001 36.408 0.00 0 A
|
||||
ATOM 319 C CG . ASP A . 49 ? 15.469 6.493 36.614 0.00 0 A
|
||||
ATOM 320 O OD1 . ASP A . 49 ? 16.422 5.816 36.164 -0.95 0 A
|
||||
ATOM 321 O OD2 . ASP A . 49 ? 14.516 5.990 37.244 -0.95 0 A
|
||||
ATOM 325 O O . THR A . 50 ? 13.753 11.886 36.017 -0.54 0 A
|
||||
ATOM 344 C CA . VAL A . 53 ? 9.902 12.497 32.989 0.00 0 A
|
||||
ATOM 347 C CB . VAL A . 53 ? 9.518 11.423 34.079 0.00 0 A
|
||||
ATOM 348 C CG1 . VAL A . 53 ? 9.081 12.091 35.427 0.00 0 A
|
||||
ATOM 349 C CG2 . VAL A . 53 ? 8.506 10.392 33.534 0.00 0 A
|
||||
ATOM 557 C CA . PRO A . 82 ? 11.584 2.421 32.113 0.00 0 A
|
||||
ATOM 558 C C . PRO A . 82 ? 12.478 1.262 31.610 0.00 0 A
|
||||
ATOM 560 C CB . PRO A . 82 ? 12.030 2.927 33.492 0.00 0 A
|
||||
ATOM 561 C CG . PRO A . 82 ? 10.732 3.280 34.195 0.00 0 A
|
||||
ATOM 563 N N . PRO A . 83 ? 13.592 1.581 30.904 0.00 0 A
|
||||
ATOM 564 C CA . PRO A . 83 ? 14.000 2.962 30.575 0.00 0 A
|
||||
ATOM 565 C C . PRO A . 83 ? 13.073 3.538 29.477 0.00 0 A
|
||||
ATOM 567 C CB . PRO A . 83 ? 15.457 2.812 30.082 0.00 0 A
|
||||
ATOM 568 C CG . PRO A . 83 ? 15.808 1.347 30.237 0.00 0 A
|
||||
ATOM 569 C CD . PRO A . 83 ? 14.509 0.587 30.313 0.00 0 A
|
||||
ATOM 570 N N . PHE A . 84 ? 12.779 4.833 29.577 0.00 0 A
|
||||
ATOM 571 C CA . PHE A . 84 ? 11.890 5.469 28.614 0.00 0 A
|
||||
ATOM 574 C CB . PHE A . 84 ? 11.248 6.723 29.215 0.00 0 A
|
||||
ATOM 575 C CG . PHE A . 84 ? 10.188 6.434 30.264 0.00 0 A
|
||||
ATOM 576 C CD1 . PHE A . 84 ? 10.020 7.279 31.353 0.00 0 A
|
||||
ATOM 578 C CE1 . PHE A . 84 ? 9.022 7.022 32.326 0.00 0 A
|
||||
ATOM 580 C CZ . PHE A . 84 ? 8.195 5.904 32.211 0.00 0 A
|
||||
ATOM 302 C CA ? LEU Axp 46 ? 15.918 8.854 29.945 0.00 0 273 A
|
||||
ATOM 303 C C ? LEU Axp 46 ? 16.720 8.211 31.087 0.00 0 273 A
|
||||
ATOM 304 O O ? LEU Axp 46 ? 16.573 7.011 31.379 -2.14 0 273 A
|
||||
ATOM 305 C CB ? LEU Axp 46 ? 14.483 9.154 30.366 0.00 0 273 A
|
||||
ATOM 306 C CG ? LEU Axp 46 ? 14.285 10.407 31.218 0.00 0 273 A
|
||||
ATOM 308 C CD2 ? LEU Axp 46 ? 12.808 10.745 31.273 0.00 0 273 A
|
||||
ATOM 311 C C ? LYS Axp 47 ? 18.202 7.333 33.490 0.00 0 274 A
|
||||
ATOM 312 O O ? LYS Axp 47 ? 19.128 6.617 33.897 0.00 0 274 A
|
||||
ATOM 318 C CB ? ASP Axp 49 ? 15.460 8.001 36.408 0.00 0 276 A
|
||||
ATOM 319 C CG ? ASP Axp 49 ? 15.469 6.493 36.614 0.00 0 276 A
|
||||
ATOM 320 O OD1 ? ASP Axp 49 ? 16.422 5.816 36.164 -0.95 0 276 A
|
||||
ATOM 321 O OD2 ? ASP Axp 49 ? 14.516 5.990 37.244 -0.95 0 276 A
|
||||
ATOM 325 O O ? THR Axp 50 ? 13.753 11.886 36.017 -0.54 0 277 A
|
||||
ATOM 344 C CA ? VAL Axp 53 ? 9.902 12.497 32.989 0.00 0 280 A
|
||||
ATOM 347 C CB ? VAL Axp 53 ? 9.518 11.423 34.079 0.00 0 280 A
|
||||
ATOM 348 C CG1 ? VAL Axp 53 ? 9.081 12.091 35.427 0.00 0 280 A
|
||||
ATOM 349 C CG2 ? VAL Axp 53 ? 8.506 10.392 33.534 0.00 0 280 A
|
||||
ATOM 557 C CA ? PRO Axp 82 ? 11.584 2.421 32.113 0.00 0 309 A
|
||||
ATOM 558 C C ? PRO Axp 82 ? 12.478 1.262 31.610 0.00 0 309 A
|
||||
ATOM 560 C CB ? PRO Axp 82 ? 12.030 2.927 33.492 0.00 0 309 A
|
||||
ATOM 561 C CG ? PRO Axp 82 ? 10.732 3.280 34.195 0.00 0 309 A
|
||||
ATOM 563 N N ? PRO Axp 83 ? 13.592 1.581 30.904 0.00 0 310 A
|
||||
ATOM 564 C CA ? PRO Axp 83 ? 14.000 2.962 30.575 0.00 0 310 A
|
||||
ATOM 565 C C ? PRO Axp 83 ? 13.073 3.538 29.477 0.00 0 310 A
|
||||
ATOM 567 C CB ? PRO Axp 83 ? 15.457 2.812 30.082 0.00 0 310 A
|
||||
ATOM 568 C CG ? PRO Axp 83 ? 15.808 1.347 30.237 0.00 0 310 A
|
||||
ATOM 569 C CD ? PRO Axp 83 ? 14.509 0.587 30.313 0.00 0 310 A
|
||||
ATOM 570 N N ? PHE Axp 84 ? 12.779 4.833 29.577 0.00 0 311 A
|
||||
ATOM 571 C CA ? PHE Axp 84 ? 11.890 5.469 28.614 0.00 0 311 A
|
||||
ATOM 574 C CB ? PHE Axp 84 ? 11.248 6.723 29.215 0.00 0 311 A
|
||||
ATOM 575 C CG ? PHE Axp 84 ? 10.188 6.434 30.264 0.00 0 311 A
|
||||
ATOM 576 C CD1 ? PHE Axp 84 ? 10.020 7.279 31.353 0.00 0 311 A
|
||||
ATOM 578 C CE1 ? PHE Axp 84 ? 9.022 7.022 32.326 0.00 0 311 A
|
||||
ATOM 580 C CZ ? PHE Axp 84 ? 8.195 5.904 32.211 0.00 0 311 A
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 32:
|
||||
6 - Hydrophobicity Score : 37.2000
|
||||
7 - Polarity Score : 5
|
||||
8 - Amino Acid based volume Score : 5.0000
|
||||
9 - Pocket volume (Monte Carlo) : 356.0664
|
||||
9 - Pocket volume (Monte Carlo) : 344.8321
|
||||
10 -Pocket volume (convex hull) : 14.9179
|
||||
11 - Charge Score : 3
|
||||
12 - Local hydrophobic density Score : 8.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,23 +37,24 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2552 O O . HIS B . 68 ? 11.190 62.764 53.093 -4.69 0 B
|
||||
ATOM 2594 C CG . GLN B . 73 ? 13.080 68.321 50.358 0.00 0 B
|
||||
ATOM 2548 C CB . LYS B . 67 ? 6.504 65.116 50.895 0.00 0 B
|
||||
ATOM 2597 N NE2 . GLN B . 73 ? 12.729 70.253 51.868 0.00 0 B
|
||||
ATOM 2549 N N . HIS B . 68 ? 8.770 62.722 52.136 0.00 0 B
|
||||
ATOM 2100 C CH2 . TRP B . 8 ? 8.021 70.120 46.212 0.00 0 B
|
||||
ATOM 2601 O O . LEU B . 74 ? 11.642 69.555 47.135 -1.48 0 B
|
||||
ATOM 2595 C CD . GLN B . 73 ? 13.604 69.305 51.438 0.00 0 B
|
||||
ATOM 3222 N NZ . LYS B . 151 ? 15.951 64.984 53.909 0.00 0 B
|
||||
ATOM 2596 O OE1 . GLN B . 73 ? 14.783 69.222 51.879 -1.88 0 B
|
||||
ATOM 2560 C CA . PRO B . 69 ? 11.828 62.498 55.801 0.00 0 B
|
||||
ATOM 2545 C CA . LYS B . 67 ? 7.422 63.917 50.500 0.00 0 B
|
||||
ATOM 2590 C CA . GLN B . 73 ? 13.804 66.159 48.996 0.00 0 B
|
||||
ATOM 2539 O O . ILE B . 66 ? 7.780 64.424 47.789 -7.50 0 B
|
||||
ATOM 2585 O O . VAL B . 72 ? 13.589 63.555 47.823 -6.43 0 B
|
||||
ATOM 2598 N N . LEU B . 74 ? 12.978 66.960 46.855 -1.09 0 B
|
||||
ATOM 2577 O O . LEU B . 71 ? 13.536 62.679 50.816 0.00 0 B
|
||||
ATOM 2593 C CB . GLN B . 73 ? 13.894 67.022 50.290 0.00 0 B
|
||||
ATOM 2552 O O ? HIS Bxp 68 ? 11.190 62.764 53.093 -4.69 0 295 B
|
||||
ATOM 2594 C CG ? GLN Bxp 73 ? 13.080 68.321 50.358 0.00 0 300 B
|
||||
ATOM 2548 C CB ? LYS Bxp 67 ? 6.504 65.116 50.895 0.00 0 294 B
|
||||
ATOM 2597 N NE2 ? GLN Bxp 73 ? 12.729 70.253 51.868 0.00 0 300 B
|
||||
ATOM 2549 N N ? HIS Bxp 68 ? 8.770 62.722 52.136 0.00 0 295 B
|
||||
ATOM 2100 C CH2 ? TRP Bxp 8 ? 8.021 70.120 46.212 0.00 0 235 B
|
||||
ATOM 2601 O O ? LEU Bxp 74 ? 11.642 69.555 47.135 -1.48 0 301 B
|
||||
ATOM 2595 C CD ? GLN Bxp 73 ? 13.604 69.305 51.438 0.00 0 300 B
|
||||
ATOM 3222 N NZ ? LYS Bxp 151 ? 15.951 64.984 53.909 0.00 0 378 B
|
||||
ATOM 2596 O OE1 ? GLN Bxp 73 ? 14.783 69.222 51.879 -1.88 0 300 B
|
||||
ATOM 2560 C CA ? PRO Bxp 69 ? 11.828 62.498 55.801 0.00 0 296 B
|
||||
ATOM 2545 C CA ? LYS Bxp 67 ? 7.422 63.917 50.500 0.00 0 294 B
|
||||
ATOM 2590 C CA ? GLN Bxp 73 ? 13.804 66.159 48.996 0.00 0 300 B
|
||||
ATOM 2539 O O ? ILE Bxp 66 ? 7.780 64.424 47.789 -7.50 0 293 B
|
||||
ATOM 2585 O O ? VAL Bxp 72 ? 13.589 63.555 47.823 -6.43 0 299 B
|
||||
ATOM 2598 N N ? LEU Bxp 74 ? 12.978 66.960 46.855 -1.09 0 301 B
|
||||
ATOM 2577 O O ? LEU Bxp 71 ? 13.536 62.679 50.816 0.00 0 298 B
|
||||
ATOM 2593 C CB ? GLN Bxp 73 ? 13.894 67.022 50.290 0.00 0 300 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,42 +15,43 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2098 C CZ2 . TRP B . 8 ? 6.790 69.994 45.595 0.00 0 B
|
||||
ATOM 2099 C CZ3 . TRP B . 8 ? 9.064 70.864 45.620 0.00 0 B
|
||||
ATOM 2100 C CH2 . TRP B . 8 ? 8.021 70.120 46.212 0.00 0 B
|
||||
ATOM 2538 C C . ILE B . 66 ? 7.161 63.422 48.167 0.00 0 B
|
||||
ATOM 2539 O O . ILE B . 66 ? 7.780 64.424 47.789 -7.50 0 B
|
||||
ATOM 2544 N N . LYS B . 67 ? 6.861 63.173 49.437 0.00 0 B
|
||||
ATOM 2545 C CA . LYS B . 67 ? 7.422 63.917 50.500 0.00 0 B
|
||||
ATOM 2546 C C . LYS B . 67 ? 7.553 62.953 51.657 0.00 0 B
|
||||
ATOM 2548 C CB . LYS B . 67 ? 6.504 65.116 50.895 0.00 0 B
|
||||
ATOM 2549 N N . HIS B . 68 ? 8.770 62.722 52.136 0.00 0 B
|
||||
ATOM 2550 C CA . HIS B . 68 ? 8.991 61.888 53.306 0.00 0 B
|
||||
ATOM 2551 C C . HIS B . 68 ? 10.325 62.284 53.850 0.00 0 B
|
||||
ATOM 2552 O O . HIS B . 68 ? 11.190 62.764 53.093 -4.69 0 B
|
||||
ATOM 2559 N N . PRO B . 69 ? 10.515 62.185 55.179 0.00 0 B
|
||||
ATOM 2560 C CA . PRO B . 69 ? 11.828 62.498 55.801 0.00 0 B
|
||||
ATOM 2561 C C . PRO B . 69 ? 13.029 61.650 55.401 0.00 0 B
|
||||
ATOM 2562 O O . PRO B . 69 ? 14.205 62.058 55.580 -3.21 0 B
|
||||
ATOM 2563 C CB . PRO B . 69 ? 11.564 62.397 57.308 0.00 0 B
|
||||
ATOM 2576 C C . LEU B . 71 ? 13.846 61.648 50.258 0.00 0 B
|
||||
ATOM 2577 O O . LEU B . 71 ? 13.536 62.679 50.816 0.00 0 B
|
||||
ATOM 2578 C CB . LEU B . 71 ? 11.847 60.163 50.003 0.00 0 B
|
||||
ATOM 2584 C C . VAL B . 72 ? 14.568 63.839 48.524 0.00 0 B
|
||||
ATOM 2585 O O . VAL B . 72 ? 13.589 63.555 47.823 -6.43 0 B
|
||||
ATOM 2589 N N . GLN B . 73 ? 14.804 65.056 49.026 0.00 0 B
|
||||
ATOM 2590 C CA . GLN B . 73 ? 13.804 66.159 48.996 0.00 0 B
|
||||
ATOM 2591 C C . GLN B . 73 ? 13.976 67.021 47.738 0.00 0 B
|
||||
ATOM 2593 C CB . GLN B . 73 ? 13.894 67.022 50.290 0.00 0 B
|
||||
ATOM 2594 C CG . GLN B . 73 ? 13.080 68.321 50.358 0.00 0 B
|
||||
ATOM 2595 C CD . GLN B . 73 ? 13.604 69.305 51.438 0.00 0 B
|
||||
ATOM 2596 O OE1 . GLN B . 73 ? 14.783 69.222 51.879 -1.88 0 B
|
||||
ATOM 2597 N NE2 . GLN B . 73 ? 12.729 70.253 51.868 0.00 0 B
|
||||
ATOM 2598 N N . LEU B . 74 ? 12.978 66.960 46.855 -1.09 0 B
|
||||
ATOM 2599 C CA . LEU B . 74 ? 12.751 67.909 45.778 0.00 0 B
|
||||
ATOM 2600 C C . LEU B . 74 ? 12.544 69.318 46.298 0.00 0 B
|
||||
ATOM 2601 O O . LEU B . 74 ? 11.642 69.555 47.135 -1.48 0 B
|
||||
ATOM 2602 C CB . LEU B . 74 ? 11.545 67.505 44.911 0.00 0 B
|
||||
ATOM 3222 N NZ . LYS B . 151 ? 15.951 64.984 53.909 0.00 0 B
|
||||
ATOM 2098 C CZ2 ? TRP Bxp 8 ? 6.790 69.994 45.595 0.00 0 235 B
|
||||
ATOM 2099 C CZ3 ? TRP Bxp 8 ? 9.064 70.864 45.620 0.00 0 235 B
|
||||
ATOM 2100 C CH2 ? TRP Bxp 8 ? 8.021 70.120 46.212 0.00 0 235 B
|
||||
ATOM 2538 C C ? ILE Bxp 66 ? 7.161 63.422 48.167 0.00 0 293 B
|
||||
ATOM 2539 O O ? ILE Bxp 66 ? 7.780 64.424 47.789 -7.50 0 293 B
|
||||
ATOM 2544 N N ? LYS Bxp 67 ? 6.861 63.173 49.437 0.00 0 294 B
|
||||
ATOM 2545 C CA ? LYS Bxp 67 ? 7.422 63.917 50.500 0.00 0 294 B
|
||||
ATOM 2546 C C ? LYS Bxp 67 ? 7.553 62.953 51.657 0.00 0 294 B
|
||||
ATOM 2548 C CB ? LYS Bxp 67 ? 6.504 65.116 50.895 0.00 0 294 B
|
||||
ATOM 2549 N N ? HIS Bxp 68 ? 8.770 62.722 52.136 0.00 0 295 B
|
||||
ATOM 2550 C CA ? HIS Bxp 68 ? 8.991 61.888 53.306 0.00 0 295 B
|
||||
ATOM 2551 C C ? HIS Bxp 68 ? 10.325 62.284 53.850 0.00 0 295 B
|
||||
ATOM 2552 O O ? HIS Bxp 68 ? 11.190 62.764 53.093 -4.69 0 295 B
|
||||
ATOM 2559 N N ? PRO Bxp 69 ? 10.515 62.185 55.179 0.00 0 296 B
|
||||
ATOM 2560 C CA ? PRO Bxp 69 ? 11.828 62.498 55.801 0.00 0 296 B
|
||||
ATOM 2561 C C ? PRO Bxp 69 ? 13.029 61.650 55.401 0.00 0 296 B
|
||||
ATOM 2562 O O ? PRO Bxp 69 ? 14.205 62.058 55.580 -3.21 0 296 B
|
||||
ATOM 2563 C CB ? PRO Bxp 69 ? 11.564 62.397 57.308 0.00 0 296 B
|
||||
ATOM 2576 C C ? LEU Bxp 71 ? 13.846 61.648 50.258 0.00 0 298 B
|
||||
ATOM 2577 O O ? LEU Bxp 71 ? 13.536 62.679 50.816 0.00 0 298 B
|
||||
ATOM 2578 C CB ? LEU Bxp 71 ? 11.847 60.163 50.003 0.00 0 298 B
|
||||
ATOM 2584 C C ? VAL Bxp 72 ? 14.568 63.839 48.524 0.00 0 299 B
|
||||
ATOM 2585 O O ? VAL Bxp 72 ? 13.589 63.555 47.823 -6.43 0 299 B
|
||||
ATOM 2589 N N ? GLN Bxp 73 ? 14.804 65.056 49.026 0.00 0 300 B
|
||||
ATOM 2590 C CA ? GLN Bxp 73 ? 13.804 66.159 48.996 0.00 0 300 B
|
||||
ATOM 2591 C C ? GLN Bxp 73 ? 13.976 67.021 47.738 0.00 0 300 B
|
||||
ATOM 2593 C CB ? GLN Bxp 73 ? 13.894 67.022 50.290 0.00 0 300 B
|
||||
ATOM 2594 C CG ? GLN Bxp 73 ? 13.080 68.321 50.358 0.00 0 300 B
|
||||
ATOM 2595 C CD ? GLN Bxp 73 ? 13.604 69.305 51.438 0.00 0 300 B
|
||||
ATOM 2596 O OE1 ? GLN Bxp 73 ? 14.783 69.222 51.879 -1.88 0 300 B
|
||||
ATOM 2597 N NE2 ? GLN Bxp 73 ? 12.729 70.253 51.868 0.00 0 300 B
|
||||
ATOM 2598 N N ? LEU Bxp 74 ? 12.978 66.960 46.855 -1.09 0 301 B
|
||||
ATOM 2599 C CA ? LEU Bxp 74 ? 12.751 67.909 45.778 0.00 0 301 B
|
||||
ATOM 2600 C C ? LEU Bxp 74 ? 12.544 69.318 46.298 0.00 0 301 B
|
||||
ATOM 2601 O O ? LEU Bxp 74 ? 11.642 69.555 47.135 -1.48 0 301 B
|
||||
ATOM 2602 C CB ? LEU Bxp 74 ? 11.545 67.505 44.911 0.00 0 301 B
|
||||
ATOM 3222 N NZ ? LYS Bxp 151 ? 15.951 64.984 53.909 0.00 0 378 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 33:
|
||||
6 - Hydrophobicity Score : 21.2500
|
||||
7 - Polarity Score : 12
|
||||
8 - Amino Acid based volume Score : 4.6875
|
||||
9 - Pocket volume (Monte Carlo) : 433.9429
|
||||
9 - Pocket volume (Monte Carlo) : 434.0416
|
||||
10 -Pocket volume (convex hull) : 79.9433
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 8.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,34 +37,35 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5991 O OE2 . GLU C . 239 ? 33.082 48.141 38.837 -4.43 0 C
|
||||
ATOM 2820 N NH1 . ARG B . 101 ? 32.415 49.637 46.867 0.00 0 B
|
||||
ATOM 3315 O OG1 . THR B . 165 ? 27.785 47.295 40.411 -2.69 0 B
|
||||
ATOM 3679 O OG . SER B . 211 ? 30.571 44.344 45.570 0.00 0 B
|
||||
ATOM 3628 O OE1 . GLU B . 204 ? 25.049 47.777 48.346 0.00 0 B
|
||||
ATOM 3675 C CA . SER B . 211 ? 29.156 43.225 47.157 0.00 0 B
|
||||
ATOM 3422 C CH2 . TRP B . 178 ? 24.948 45.190 44.295 0.00 0 B
|
||||
ATOM 3420 C CZ2 . TRP B . 178 ? 24.271 45.652 45.407 0.00 0 B
|
||||
ATOM 2821 N NH2 . ARG B . 101 ? 31.115 47.833 47.466 -2.61 0 B
|
||||
ATOM 3669 O O . MET B . 210 ? 28.182 44.516 49.518 0.00 0 B
|
||||
ATOM 2242 C CE2 . TYR B . 26 ? 25.430 59.279 43.261 0.00 0 B
|
||||
ATOM 3293 C CE . MET B . 161 ? 26.781 52.972 40.791 0.00 0 B
|
||||
ATOM 3264 C CD1 . LEU B . 157 ? 23.447 54.265 41.302 0.00 0 B
|
||||
ATOM 3265 C CD2 . LEU B . 157 ? 24.047 56.043 39.564 0.00 0 B
|
||||
ATOM 5990 O OE1 . GLU C . 239 ? 33.030 50.320 38.639 -1.62 0 C
|
||||
ATOM 3291 C CG . MET B . 161 ? 27.612 51.526 38.485 0.00 0 B
|
||||
ATOM 3292 S SD . MET B . 161 ? 26.854 51.297 40.129 0.00 0 B
|
||||
ATOM 3299 O OG1 . THR B . 162 ? 32.015 51.934 37.284 -1.21 0 B
|
||||
ATOM 2229 C CG . GLN B . 25 ? 29.480 57.926 41.503 0.00 0 B
|
||||
ATOM 2232 N NE2 . GLN B . 25 ? 29.244 57.286 43.822 -1.93 0 B
|
||||
ATOM 3131 O O . ARG B . 140 ? 23.457 55.144 45.161 -1.07 0 B
|
||||
ATOM 3132 C CB . ARG B . 140 ? 24.715 52.271 44.626 0.00 0 B
|
||||
ATOM 2764 C CG . ASN B . 95 ? 27.203 56.454 47.356 0.00 0 B
|
||||
ATOM 2782 C CD2 . LEU B . 97 ? 28.304 50.650 46.399 0.00 0 B
|
||||
ATOM 2781 C CD1 . LEU B . 97 ? 27.928 49.668 48.729 0.00 0 B
|
||||
ATOM 3137 N NH1 . ARG B . 140 ? 23.339 48.032 43.234 -2.19 0 B
|
||||
ATOM 3134 C CD . ARG B . 140 ? 24.061 50.742 42.718 0.00 0 B
|
||||
ATOM 2789 O OD1 . ASP B . 98 ? 31.430 54.227 47.147 -5.09 0 B
|
||||
ATOM 2766 N ND2 . ASN B . 95 ? 27.312 55.250 47.801 -2.19 0 B
|
||||
ATOM 5991 O OE2 ? GLU Cxp 239 ? 33.082 48.141 38.837 -4.43 0 466 C
|
||||
ATOM 2820 N NH1 ? ARG Bxp 101 ? 32.415 49.637 46.867 0.00 0 328 B
|
||||
ATOM 3315 O OG1 ? THR Bxp 165 ? 27.785 47.295 40.411 -2.69 0 392 B
|
||||
ATOM 3679 O OG ? SER Bxp 211 ? 30.571 44.344 45.570 0.00 0 438 B
|
||||
ATOM 3628 O OE1 ? GLU Bxp 204 ? 25.049 47.777 48.346 0.00 0 431 B
|
||||
ATOM 3675 C CA ? SER Bxp 211 ? 29.156 43.225 47.157 0.00 0 438 B
|
||||
ATOM 3422 C CH2 ? TRP Bxp 178 ? 24.948 45.190 44.295 0.00 0 405 B
|
||||
ATOM 3420 C CZ2 ? TRP Bxp 178 ? 24.271 45.652 45.407 0.00 0 405 B
|
||||
ATOM 2821 N NH2 ? ARG Bxp 101 ? 31.115 47.833 47.466 -2.61 0 328 B
|
||||
ATOM 3669 O O ? MET Bxp 210 ? 28.182 44.516 49.518 0.00 0 437 B
|
||||
ATOM 2242 C CE2 ? TYR Bxp 26 ? 25.430 59.279 43.261 0.00 0 253 B
|
||||
ATOM 3293 C CE ? MET Bxp 161 ? 26.781 52.972 40.791 0.00 0 388 B
|
||||
ATOM 3264 C CD1 ? LEU Bxp 157 ? 23.447 54.265 41.302 0.00 0 384 B
|
||||
ATOM 3265 C CD2 ? LEU Bxp 157 ? 24.047 56.043 39.564 0.00 0 384 B
|
||||
ATOM 5990 O OE1 ? GLU Cxp 239 ? 33.030 50.320 38.639 -1.62 0 466 C
|
||||
ATOM 3291 C CG ? MET Bxp 161 ? 27.612 51.526 38.485 0.00 0 388 B
|
||||
ATOM 3292 S SD ? MET Bxp 161 ? 26.854 51.297 40.129 0.00 0 388 B
|
||||
ATOM 3299 O OG1 ? THR Bxp 162 ? 32.015 51.934 37.284 -1.21 0 389 B
|
||||
ATOM 2229 C CG ? GLN Bxp 25 ? 29.480 57.926 41.503 0.00 0 252 B
|
||||
ATOM 2232 N NE2 ? GLN Bxp 25 ? 29.244 57.286 43.822 -1.93 0 252 B
|
||||
ATOM 3131 O O ? ARG Bxp 140 ? 23.457 55.144 45.161 -1.07 0 367 B
|
||||
ATOM 3132 C CB ? ARG Bxp 140 ? 24.715 52.271 44.626 0.00 0 367 B
|
||||
ATOM 2764 C CG ? ASN Bxp 95 ? 27.203 56.454 47.356 0.00 0 322 B
|
||||
ATOM 2782 C CD2 ? LEU Bxp 97 ? 28.304 50.650 46.399 0.00 0 324 B
|
||||
ATOM 2781 C CD1 ? LEU Bxp 97 ? 27.928 49.668 48.729 0.00 0 324 B
|
||||
ATOM 3137 N NH1 ? ARG Bxp 140 ? 23.339 48.032 43.234 -2.19 0 367 B
|
||||
ATOM 3134 C CD ? ARG Bxp 140 ? 24.061 50.742 42.718 0.00 0 367 B
|
||||
ATOM 2789 O OD1 ? ASP Bxp 98 ? 31.430 54.227 47.147 -5.09 0 325 B
|
||||
ATOM 2766 N ND2 ? ASN Bxp 95 ? 27.312 55.250 47.801 -2.19 0 322 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,63 +15,64 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2226 C C . GLN B . 25 ? 27.939 59.013 38.921 0.00 0 B
|
||||
ATOM 2227 O O . GLN B . 25 ? 27.350 57.919 38.806 -3.21 0 B
|
||||
ATOM 2229 C CG . GLN B . 25 ? 29.480 57.926 41.503 0.00 0 B
|
||||
ATOM 2230 C CD . GLN B . 25 ? 29.674 58.204 42.986 0.00 0 B
|
||||
ATOM 2232 N NE2 . GLN B . 25 ? 29.244 57.286 43.822 -1.93 0 B
|
||||
ATOM 2240 C CD2 . TYR B . 26 ? 25.035 59.577 41.953 0.00 0 B
|
||||
ATOM 2242 C CE2 . TYR B . 26 ? 25.430 59.279 43.261 0.00 0 B
|
||||
ATOM 2243 C CZ . TYR B . 26 ? 26.444 59.997 43.875 0.00 0 B
|
||||
ATOM 2763 C CB . ASN B . 95 ? 25.931 57.078 47.584 0.00 0 B
|
||||
ATOM 2764 C CG . ASN B . 95 ? 27.203 56.454 47.356 0.00 0 B
|
||||
ATOM 2765 O OD1 . ASN B . 95 ? 28.158 57.076 46.868 -2.14 0 B
|
||||
ATOM 2766 N ND2 . ASN B . 95 ? 27.312 55.250 47.801 -2.19 0 B
|
||||
ATOM 2779 C CB . LEU B . 97 ? 27.381 52.063 48.248 0.00 0 B
|
||||
ATOM 2780 C CG . LEU B . 97 ? 28.312 50.918 47.888 0.00 0 B
|
||||
ATOM 2781 C CD1 . LEU B . 97 ? 27.928 49.668 48.729 0.00 0 B
|
||||
ATOM 2782 C CD2 . LEU B . 97 ? 28.304 50.650 46.399 0.00 0 B
|
||||
ATOM 2788 C CG . ASP B . 98 ? 31.168 55.392 47.561 0.00 0 B
|
||||
ATOM 2789 O OD1 . ASP B . 98 ? 31.430 54.227 47.147 -5.09 0 B
|
||||
ATOM 2790 O OD2 . ASP B . 98 ? 30.977 56.310 46.763 -0.54 0 B
|
||||
ATOM 2819 C CZ . ARG B . 101 ? 31.855 48.898 47.794 0.00 0 B
|
||||
ATOM 2820 N NH1 . ARG B . 101 ? 32.415 49.637 46.867 0.00 0 B
|
||||
ATOM 2821 N NH2 . ARG B . 101 ? 31.115 47.833 47.466 -2.61 0 B
|
||||
ATOM 3129 C CA . ARG B . 140 ? 24.210 52.962 45.918 0.00 0 B
|
||||
ATOM 3130 C C . ARG B . 140 ? 23.149 54.033 45.618 0.00 0 B
|
||||
ATOM 3131 O O . ARG B . 140 ? 23.457 55.144 45.161 -1.07 0 B
|
||||
ATOM 3132 C CB . ARG B . 140 ? 24.715 52.271 44.626 0.00 0 B
|
||||
ATOM 3133 C CG . ARG B . 140 ? 23.643 51.417 43.981 0.00 0 B
|
||||
ATOM 3134 C CD . ARG B . 140 ? 24.061 50.742 42.718 0.00 0 B
|
||||
ATOM 3135 N NE . ARG B . 140 ? 22.920 50.005 42.161 0.00 0 B
|
||||
ATOM 3136 C CZ . ARG B . 140 ? 22.618 48.746 42.421 0.00 0 B
|
||||
ATOM 3137 N NH1 . ARG B . 140 ? 23.339 48.032 43.234 -2.19 0 B
|
||||
ATOM 3249 C CD1 . PHE B . 155 ? 22.205 57.740 43.459 0.00 0 B
|
||||
ATOM 3263 C CG . LEU B . 157 ? 23.028 54.917 40.029 0.00 0 B
|
||||
ATOM 3264 C CD1 . LEU B . 157 ? 23.447 54.265 41.302 0.00 0 B
|
||||
ATOM 3265 C CD2 . LEU B . 157 ? 24.047 56.043 39.564 0.00 0 B
|
||||
ATOM 3291 C CG . MET B . 161 ? 27.612 51.526 38.485 0.00 0 B
|
||||
ATOM 3292 S SD . MET B . 161 ? 26.854 51.297 40.129 0.00 0 B
|
||||
ATOM 3293 C CE . MET B . 161 ? 26.781 52.972 40.791 0.00 0 B
|
||||
ATOM 3299 O OG1 . THR B . 162 ? 32.015 51.934 37.284 -1.21 0 B
|
||||
ATOM 3314 C CB . THR B . 165 ? 26.698 47.367 39.497 0.00 0 B
|
||||
ATOM 3315 O OG1 . THR B . 165 ? 27.785 47.295 40.411 -2.69 0 B
|
||||
ATOM 3316 C CG2 . THR B . 165 ? 25.446 47.756 40.272 0.00 0 B
|
||||
ATOM 3420 C CZ2 . TRP B . 178 ? 24.271 45.652 45.407 0.00 0 B
|
||||
ATOM 3421 C CZ3 . TRP B . 178 ? 24.294 44.617 43.200 0.00 0 B
|
||||
ATOM 3422 C CH2 . TRP B . 178 ? 24.948 45.190 44.295 0.00 0 B
|
||||
ATOM 3627 C CD . GLU B . 204 ? 24.079 47.170 48.858 0.00 0 B
|
||||
ATOM 3628 O OE1 . GLU B . 204 ? 25.049 47.777 48.346 0.00 0 B
|
||||
ATOM 3665 O O . GLY B . 209 ? 30.493 47.107 49.961 -2.14 0 B
|
||||
ATOM 3668 C C . MET B . 210 ? 29.396 44.197 49.395 0.00 0 B
|
||||
ATOM 3669 O O . MET B . 210 ? 28.182 44.516 49.518 0.00 0 B
|
||||
ATOM 3674 N N . SER B . 211 ? 29.944 43.690 48.275 -1.51 0 B
|
||||
ATOM 3675 C CA . SER B . 211 ? 29.156 43.225 47.157 0.00 0 B
|
||||
ATOM 3678 C CB . SER B . 211 ? 30.018 43.102 45.878 0.00 0 B
|
||||
ATOM 3679 O OG . SER B . 211 ? 30.571 44.344 45.570 0.00 0 B
|
||||
ATOM 3686 C CD . PRO B . 212 ? 26.363 42.775 46.525 0.00 0 B
|
||||
ATOM 5989 C CD . GLU C . 239 ? 33.542 49.209 38.357 0.00 0 C
|
||||
ATOM 5990 O OE1 . GLU C . 239 ? 33.030 50.320 38.639 -1.62 0 C
|
||||
ATOM 5991 O OE2 . GLU C . 239 ? 33.082 48.141 38.837 -4.43 0 C
|
||||
ATOM 2226 C C ? GLN Bxp 25 ? 27.939 59.013 38.921 0.00 0 252 B
|
||||
ATOM 2227 O O ? GLN Bxp 25 ? 27.350 57.919 38.806 -3.21 0 252 B
|
||||
ATOM 2229 C CG ? GLN Bxp 25 ? 29.480 57.926 41.503 0.00 0 252 B
|
||||
ATOM 2230 C CD ? GLN Bxp 25 ? 29.674 58.204 42.986 0.00 0 252 B
|
||||
ATOM 2232 N NE2 ? GLN Bxp 25 ? 29.244 57.286 43.822 -1.93 0 252 B
|
||||
ATOM 2240 C CD2 ? TYR Bxp 26 ? 25.035 59.577 41.953 0.00 0 253 B
|
||||
ATOM 2242 C CE2 ? TYR Bxp 26 ? 25.430 59.279 43.261 0.00 0 253 B
|
||||
ATOM 2243 C CZ ? TYR Bxp 26 ? 26.444 59.997 43.875 0.00 0 253 B
|
||||
ATOM 2763 C CB ? ASN Bxp 95 ? 25.931 57.078 47.584 0.00 0 322 B
|
||||
ATOM 2764 C CG ? ASN Bxp 95 ? 27.203 56.454 47.356 0.00 0 322 B
|
||||
ATOM 2765 O OD1 ? ASN Bxp 95 ? 28.158 57.076 46.868 -2.14 0 322 B
|
||||
ATOM 2766 N ND2 ? ASN Bxp 95 ? 27.312 55.250 47.801 -2.19 0 322 B
|
||||
ATOM 2779 C CB ? LEU Bxp 97 ? 27.381 52.063 48.248 0.00 0 324 B
|
||||
ATOM 2780 C CG ? LEU Bxp 97 ? 28.312 50.918 47.888 0.00 0 324 B
|
||||
ATOM 2781 C CD1 ? LEU Bxp 97 ? 27.928 49.668 48.729 0.00 0 324 B
|
||||
ATOM 2782 C CD2 ? LEU Bxp 97 ? 28.304 50.650 46.399 0.00 0 324 B
|
||||
ATOM 2788 C CG ? ASP Bxp 98 ? 31.168 55.392 47.561 0.00 0 325 B
|
||||
ATOM 2789 O OD1 ? ASP Bxp 98 ? 31.430 54.227 47.147 -5.09 0 325 B
|
||||
ATOM 2790 O OD2 ? ASP Bxp 98 ? 30.977 56.310 46.763 -0.54 0 325 B
|
||||
ATOM 2819 C CZ ? ARG Bxp 101 ? 31.855 48.898 47.794 0.00 0 328 B
|
||||
ATOM 2820 N NH1 ? ARG Bxp 101 ? 32.415 49.637 46.867 0.00 0 328 B
|
||||
ATOM 2821 N NH2 ? ARG Bxp 101 ? 31.115 47.833 47.466 -2.61 0 328 B
|
||||
ATOM 3129 C CA ? ARG Bxp 140 ? 24.210 52.962 45.918 0.00 0 367 B
|
||||
ATOM 3130 C C ? ARG Bxp 140 ? 23.149 54.033 45.618 0.00 0 367 B
|
||||
ATOM 3131 O O ? ARG Bxp 140 ? 23.457 55.144 45.161 -1.07 0 367 B
|
||||
ATOM 3132 C CB ? ARG Bxp 140 ? 24.715 52.271 44.626 0.00 0 367 B
|
||||
ATOM 3133 C CG ? ARG Bxp 140 ? 23.643 51.417 43.981 0.00 0 367 B
|
||||
ATOM 3134 C CD ? ARG Bxp 140 ? 24.061 50.742 42.718 0.00 0 367 B
|
||||
ATOM 3135 N NE ? ARG Bxp 140 ? 22.920 50.005 42.161 0.00 0 367 B
|
||||
ATOM 3136 C CZ ? ARG Bxp 140 ? 22.618 48.746 42.421 0.00 0 367 B
|
||||
ATOM 3137 N NH1 ? ARG Bxp 140 ? 23.339 48.032 43.234 -2.19 0 367 B
|
||||
ATOM 3249 C CD1 ? PHE Bxp 155 ? 22.205 57.740 43.459 0.00 0 382 B
|
||||
ATOM 3263 C CG ? LEU Bxp 157 ? 23.028 54.917 40.029 0.00 0 384 B
|
||||
ATOM 3264 C CD1 ? LEU Bxp 157 ? 23.447 54.265 41.302 0.00 0 384 B
|
||||
ATOM 3265 C CD2 ? LEU Bxp 157 ? 24.047 56.043 39.564 0.00 0 384 B
|
||||
ATOM 3291 C CG ? MET Bxp 161 ? 27.612 51.526 38.485 0.00 0 388 B
|
||||
ATOM 3292 S SD ? MET Bxp 161 ? 26.854 51.297 40.129 0.00 0 388 B
|
||||
ATOM 3293 C CE ? MET Bxp 161 ? 26.781 52.972 40.791 0.00 0 388 B
|
||||
ATOM 3299 O OG1 ? THR Bxp 162 ? 32.015 51.934 37.284 -1.21 0 389 B
|
||||
ATOM 3314 C CB ? THR Bxp 165 ? 26.698 47.367 39.497 0.00 0 392 B
|
||||
ATOM 3315 O OG1 ? THR Bxp 165 ? 27.785 47.295 40.411 -2.69 0 392 B
|
||||
ATOM 3316 C CG2 ? THR Bxp 165 ? 25.446 47.756 40.272 0.00 0 392 B
|
||||
ATOM 3420 C CZ2 ? TRP Bxp 178 ? 24.271 45.652 45.407 0.00 0 405 B
|
||||
ATOM 3421 C CZ3 ? TRP Bxp 178 ? 24.294 44.617 43.200 0.00 0 405 B
|
||||
ATOM 3422 C CH2 ? TRP Bxp 178 ? 24.948 45.190 44.295 0.00 0 405 B
|
||||
ATOM 3627 C CD ? GLU Bxp 204 ? 24.079 47.170 48.858 0.00 0 431 B
|
||||
ATOM 3628 O OE1 ? GLU Bxp 204 ? 25.049 47.777 48.346 0.00 0 431 B
|
||||
ATOM 3665 O O ? GLY Bxp 209 ? 30.493 47.107 49.961 -2.14 0 436 B
|
||||
ATOM 3668 C C ? MET Bxp 210 ? 29.396 44.197 49.395 0.00 0 437 B
|
||||
ATOM 3669 O O ? MET Bxp 210 ? 28.182 44.516 49.518 0.00 0 437 B
|
||||
ATOM 3674 N N ? SER Bxp 211 ? 29.944 43.690 48.275 -1.51 0 438 B
|
||||
ATOM 3675 C CA ? SER Bxp 211 ? 29.156 43.225 47.157 0.00 0 438 B
|
||||
ATOM 3678 C CB ? SER Bxp 211 ? 30.018 43.102 45.878 0.00 0 438 B
|
||||
ATOM 3679 O OG ? SER Bxp 211 ? 30.571 44.344 45.570 0.00 0 438 B
|
||||
ATOM 3686 C CD ? PRO Bxp 212 ? 26.363 42.775 46.525 0.00 0 439 B
|
||||
ATOM 5989 C CD ? GLU Cxp 239 ? 33.542 49.209 38.357 0.00 0 466 C
|
||||
ATOM 5990 O OE1 ? GLU Cxp 239 ? 33.030 50.320 38.639 -1.62 0 466 C
|
||||
ATOM 5991 O OE2 ? GLU Cxp 239 ? 33.082 48.141 38.837 -4.43 0 466 C
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 34:
|
||||
6 - Hydrophobicity Score : 13.1000
|
||||
7 - Polarity Score : 5
|
||||
8 - Amino Acid based volume Score : 3.9000
|
||||
9 - Pocket volume (Monte Carlo) : 285.8904
|
||||
9 - Pocket volume (Monte Carlo) : 290.0388
|
||||
10 -Pocket volume (convex hull) : 24.0313
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 6.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,23 +37,24 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7493 O OG1 . THR D . 165 ? 46.860 28.337 49.111 -0.95 0 D
|
||||
ATOM 7600 C CH2 . TRP D . 178 ? 43.960 26.363 45.206 0.00 0 D
|
||||
ATOM 7486 O OD1 . ASP D . 164 ? 44.010 31.506 50.068 0.00 0 D
|
||||
ATOM 7857 O OG . SER D . 211 ? 44.316 32.109 43.942 0.00 0 D
|
||||
ATOM 7599 C CZ3 . TRP D . 178 ? 43.261 25.813 46.311 0.00 0 D
|
||||
ATOM 7584 C CD . LYS D . 177 ? 38.961 28.586 47.012 0.00 0 D
|
||||
ATOM 7864 C CD . PRO D . 212 ? 41.974 28.366 43.102 0.00 0 D
|
||||
ATOM 7489 C CA . THR D . 165 ? 44.957 27.598 50.554 0.00 0 D
|
||||
ATOM 7491 O O . THR D . 165 ? 43.562 25.697 50.933 -2.14 0 D
|
||||
ATOM 7856 C CB . SER D . 211 ? 42.985 32.055 43.579 0.00 0 D
|
||||
ATOM 7487 O OD2 . ASP D . 164 ? 41.822 31.397 50.162 -3.35 0 D
|
||||
ATOM 7586 N NZ . LYS D . 177 ? 37.708 30.930 47.248 -3.70 0 D
|
||||
ATOM 7861 O O . PRO D . 212 ? 39.165 30.042 43.911 0.00 0 D
|
||||
ATOM 7884 N N . GLY D . 215 ? 36.993 34.967 44.920 -0.42 0 D
|
||||
ATOM 7878 C CA . PRO D . 214 ? 38.001 33.741 43.131 0.00 0 D
|
||||
ATOM 7891 O O . ILE D . 216 ? 35.795 32.279 48.415 -0.14 0 D
|
||||
ATOM 7483 O O . ASP D . 164 ? 42.873 28.619 52.380 0.00 0 D
|
||||
ATOM 7911 C CD2 . LEU D . 218 ? 38.302 28.451 50.798 0.00 0 D
|
||||
ATOM 7493 O OG1 ? THR Dxp 165 ? 46.860 28.337 49.111 -0.95 0 392 D
|
||||
ATOM 7600 C CH2 ? TRP Dxp 178 ? 43.960 26.363 45.206 0.00 0 405 D
|
||||
ATOM 7486 O OD1 ? ASP Dxp 164 ? 44.010 31.506 50.068 0.00 0 391 D
|
||||
ATOM 7857 O OG ? SER Dxp 211 ? 44.316 32.109 43.942 0.00 0 438 D
|
||||
ATOM 7599 C CZ3 ? TRP Dxp 178 ? 43.261 25.813 46.311 0.00 0 405 D
|
||||
ATOM 7584 C CD ? LYS Dxp 177 ? 38.961 28.586 47.012 0.00 0 404 D
|
||||
ATOM 7864 C CD ? PRO Dxp 212 ? 41.974 28.366 43.102 0.00 0 439 D
|
||||
ATOM 7489 C CA ? THR Dxp 165 ? 44.957 27.598 50.554 0.00 0 392 D
|
||||
ATOM 7491 O O ? THR Dxp 165 ? 43.562 25.697 50.933 -2.14 0 392 D
|
||||
ATOM 7856 C CB ? SER Dxp 211 ? 42.985 32.055 43.579 0.00 0 438 D
|
||||
ATOM 7487 O OD2 ? ASP Dxp 164 ? 41.822 31.397 50.162 -3.35 0 391 D
|
||||
ATOM 7586 N NZ ? LYS Dxp 177 ? 37.708 30.930 47.248 -3.70 0 404 D
|
||||
ATOM 7861 O O ? PRO Dxp 212 ? 39.165 30.042 43.911 0.00 0 439 D
|
||||
ATOM 7884 N N ? GLY Dxp 215 ? 36.993 34.967 44.920 -0.42 0 442 D
|
||||
ATOM 7878 C CA ? PRO Dxp 214 ? 38.001 33.741 43.131 0.00 0 441 D
|
||||
ATOM 7891 O O ? ILE Dxp 216 ? 35.795 32.279 48.415 -0.14 0 443 D
|
||||
ATOM 7483 O O ? ASP Dxp 164 ? 42.873 28.619 52.380 0.00 0 391 D
|
||||
ATOM 7911 C CD2 ? LEU Dxp 218 ? 38.302 28.451 50.798 0.00 0 445 D
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,50 +15,51 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7482 C C . ASP D . 164 ? 43.926 29.255 52.179 0.00 0 D
|
||||
ATOM 7483 O O . ASP D . 164 ? 42.873 28.619 52.380 0.00 0 D
|
||||
ATOM 7485 C CG . ASP D . 164 ? 42.941 31.492 50.725 0.00 0 D
|
||||
ATOM 7486 O OD1 . ASP D . 164 ? 44.010 31.506 50.068 0.00 0 D
|
||||
ATOM 7487 O OD2 . ASP D . 164 ? 41.822 31.397 50.162 -3.35 0 D
|
||||
ATOM 7488 N N . THR D . 165 ? 44.935 28.855 51.351 0.00 0 D
|
||||
ATOM 7489 C CA . THR D . 165 ? 44.957 27.598 50.554 0.00 0 D
|
||||
ATOM 7490 C C . THR D . 165 ? 44.477 26.401 51.365 0.00 0 D
|
||||
ATOM 7491 O O . THR D . 165 ? 43.562 25.697 50.933 -2.14 0 D
|
||||
ATOM 7492 C CB . THR D . 165 ? 46.378 27.253 49.907 0.00 0 D
|
||||
ATOM 7493 O OG1 . THR D . 165 ? 46.860 28.337 49.111 -0.95 0 D
|
||||
ATOM 7494 C CG2 . THR D . 165 ? 46.295 26.043 49.013 0.00 0 D
|
||||
ATOM 7578 N N . LYS D . 177 ? 39.175 24.398 48.370 0.00 0 D
|
||||
ATOM 7582 C CB . LYS D . 177 ? 39.270 26.071 46.571 0.00 0 D
|
||||
ATOM 7583 C CG . LYS D . 177 ? 38.533 27.131 47.300 0.00 0 D
|
||||
ATOM 7584 C CD . LYS D . 177 ? 38.961 28.586 47.012 0.00 0 D
|
||||
ATOM 7585 C CE . LYS D . 177 ? 37.902 29.544 47.784 0.00 0 D
|
||||
ATOM 7586 N NZ . LYS D . 177 ? 37.708 30.930 47.248 -3.70 0 D
|
||||
ATOM 7597 C CE3 . TRP D . 178 ? 42.764 24.496 46.262 0.00 0 D
|
||||
ATOM 7599 C CZ3 . TRP D . 178 ? 43.261 25.813 46.311 0.00 0 D
|
||||
ATOM 7600 C CH2 . TRP D . 178 ? 43.960 26.363 45.206 0.00 0 D
|
||||
ATOM 7853 C CA . SER D . 211 ? 42.974 31.063 42.423 0.00 0 D
|
||||
ATOM 7854 C C . SER D . 211 ? 41.591 30.664 42.075 0.00 0 D
|
||||
ATOM 7855 O O . SER D . 211 ? 40.850 31.432 41.483 0.00 0 D
|
||||
ATOM 7856 C CB . SER D . 211 ? 42.985 32.055 43.579 0.00 0 D
|
||||
ATOM 7857 O OG . SER D . 211 ? 44.316 32.109 43.942 0.00 0 D
|
||||
ATOM 7858 N N . PRO D . 212 ? 41.244 29.428 42.388 0.00 0 D
|
||||
ATOM 7861 O O . PRO D . 212 ? 39.165 30.042 43.911 0.00 0 D
|
||||
ATOM 7863 C CG . PRO D . 212 ? 40.930 27.288 43.240 0.00 0 D
|
||||
ATOM 7864 C CD . PRO D . 212 ? 41.974 28.366 43.102 0.00 0 D
|
||||
ATOM 7867 C C . TYR D . 213 ? 36.871 31.599 43.624 0.00 0 D
|
||||
ATOM 7868 O O . TYR D . 213 ? 36.697 31.912 44.803 0.00 0 D
|
||||
ATOM 7877 N N . PRO D . 214 ? 37.486 32.413 42.731 0.00 0 D
|
||||
ATOM 7878 C CA . PRO D . 214 ? 38.001 33.741 43.131 0.00 0 D
|
||||
ATOM 7879 C C . PRO D . 214 ? 36.893 34.659 43.640 0.00 0 D
|
||||
ATOM 7881 C CB . PRO D . 214 ? 38.625 34.304 41.822 0.00 0 D
|
||||
ATOM 7884 N N . GLY D . 215 ? 36.993 34.967 44.920 -0.42 0 D
|
||||
ATOM 7885 C CA . GLY D . 215 ? 36.189 35.964 45.538 0.00 0 D
|
||||
ATOM 7886 C C . GLY D . 215 ? 35.112 35.353 46.336 0.00 0 D
|
||||
ATOM 7888 N N . ILE D . 216 ? 35.009 34.038 46.238 0.00 0 D
|
||||
ATOM 7890 C C . ILE D . 216 ? 34.678 32.823 48.342 0.00 0 D
|
||||
ATOM 7891 O O . ILE D . 216 ? 35.795 32.279 48.415 -0.14 0 D
|
||||
ATOM 7909 C CG . LEU D . 218 ? 38.088 29.397 51.945 0.00 0 D
|
||||
ATOM 7910 C CD1 . LEU D . 218 ? 39.272 29.343 52.881 0.00 0 D
|
||||
ATOM 7911 C CD2 . LEU D . 218 ? 38.302 28.451 50.798 0.00 0 D
|
||||
ATOM 7482 C C ? ASP Dxp 164 ? 43.926 29.255 52.179 0.00 0 391 D
|
||||
ATOM 7483 O O ? ASP Dxp 164 ? 42.873 28.619 52.380 0.00 0 391 D
|
||||
ATOM 7485 C CG ? ASP Dxp 164 ? 42.941 31.492 50.725 0.00 0 391 D
|
||||
ATOM 7486 O OD1 ? ASP Dxp 164 ? 44.010 31.506 50.068 0.00 0 391 D
|
||||
ATOM 7487 O OD2 ? ASP Dxp 164 ? 41.822 31.397 50.162 -3.35 0 391 D
|
||||
ATOM 7488 N N ? THR Dxp 165 ? 44.935 28.855 51.351 0.00 0 392 D
|
||||
ATOM 7489 C CA ? THR Dxp 165 ? 44.957 27.598 50.554 0.00 0 392 D
|
||||
ATOM 7490 C C ? THR Dxp 165 ? 44.477 26.401 51.365 0.00 0 392 D
|
||||
ATOM 7491 O O ? THR Dxp 165 ? 43.562 25.697 50.933 -2.14 0 392 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 7578 N N ? LYS Dxp 177 ? 39.175 24.398 48.370 0.00 0 404 D
|
||||
ATOM 7582 C CB ? LYS Dxp 177 ? 39.270 26.071 46.571 0.00 0 404 D
|
||||
ATOM 7583 C CG ? LYS Dxp 177 ? 38.533 27.131 47.300 0.00 0 404 D
|
||||
ATOM 7584 C CD ? LYS Dxp 177 ? 38.961 28.586 47.012 0.00 0 404 D
|
||||
ATOM 7585 C CE ? LYS Dxp 177 ? 37.902 29.544 47.784 0.00 0 404 D
|
||||
ATOM 7586 N NZ ? LYS Dxp 177 ? 37.708 30.930 47.248 -3.70 0 404 D
|
||||
ATOM 7597 C CE3 ? TRP Dxp 178 ? 42.764 24.496 46.262 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 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 7855 O O ? SER Dxp 211 ? 40.850 31.432 41.483 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 7861 O O ? PRO Dxp 212 ? 39.165 30.042 43.911 0.00 0 439 D
|
||||
ATOM 7863 C CG ? PRO Dxp 212 ? 40.930 27.288 43.240 0.00 0 439 D
|
||||
ATOM 7864 C CD ? PRO Dxp 212 ? 41.974 28.366 43.102 0.00 0 439 D
|
||||
ATOM 7867 C C ? TYR Dxp 213 ? 36.871 31.599 43.624 0.00 0 440 D
|
||||
ATOM 7868 O O ? TYR Dxp 213 ? 36.697 31.912 44.803 0.00 0 440 D
|
||||
ATOM 7877 N N ? PRO Dxp 214 ? 37.486 32.413 42.731 0.00 0 441 D
|
||||
ATOM 7878 C CA ? PRO Dxp 214 ? 38.001 33.741 43.131 0.00 0 441 D
|
||||
ATOM 7879 C C ? PRO Dxp 214 ? 36.893 34.659 43.640 0.00 0 441 D
|
||||
ATOM 7881 C CB ? PRO Dxp 214 ? 38.625 34.304 41.822 0.00 0 441 D
|
||||
ATOM 7884 N N ? GLY Dxp 215 ? 36.993 34.967 44.920 -0.42 0 442 D
|
||||
ATOM 7885 C CA ? GLY Dxp 215 ? 36.189 35.964 45.538 0.00 0 442 D
|
||||
ATOM 7886 C C ? GLY Dxp 215 ? 35.112 35.353 46.336 0.00 0 442 D
|
||||
ATOM 7888 N N ? ILE Dxp 216 ? 35.009 34.038 46.238 0.00 0 443 D
|
||||
ATOM 7890 C C ? ILE Dxp 216 ? 34.678 32.823 48.342 0.00 0 443 D
|
||||
ATOM 7891 O O ? ILE Dxp 216 ? 35.795 32.279 48.415 -0.14 0 443 D
|
||||
ATOM 7909 C CG ? LEU Dxp 218 ? 38.088 29.397 51.945 0.00 0 445 D
|
||||
ATOM 7910 C CD1 ? LEU Dxp 218 ? 39.272 29.343 52.881 0.00 0 445 D
|
||||
ATOM 7911 C CD2 ? LEU Dxp 218 ? 38.302 28.451 50.798 0.00 0 445 D
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 35:
|
||||
6 - Hydrophobicity Score : 10.2857
|
||||
7 - Polarity Score : 5
|
||||
8 - Amino Acid based volume Score : 5.0000
|
||||
9 - Pocket volume (Monte Carlo) : 232.2977
|
||||
9 - Pocket volume (Monte Carlo) : 225.7189
|
||||
10 -Pocket volume (convex hull) : 5.6641
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 6.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,22 +37,23 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 4030 C CD . PRO B . 253 ? 6.571 36.180 44.310 0.00 0 B
|
||||
ATOM 4010 N NE1 . TRP B . 251 ? 10.012 30.289 42.614 -1.01 0 B
|
||||
ATOM 3446 C CB . GLU B . 182 ? 8.807 36.987 40.044 0.00 0 B
|
||||
ATOM 4005 O O . TRP B . 251 ? 9.682 34.179 44.795 -2.14 0 B
|
||||
ATOM 3478 C CE1 . TYR B . 186 ? 7.837 33.678 37.047 0.00 0 B
|
||||
ATOM 4023 N ND2 . ASN B . 252 ? 4.327 34.310 45.144 0.00 0 B
|
||||
ATOM 3767 O OH . TYR B . 222 ? 12.714 31.484 37.996 -5.36 0 B
|
||||
ATOM 3481 O OH . TYR B . 186 ? 8.084 31.363 36.537 -4.02 0 B
|
||||
ATOM 4013 C CZ2 . TRP B . 251 ? 12.126 30.591 41.345 0.00 0 B
|
||||
ATOM 3443 C CA . GLU B . 182 ? 10.126 36.812 39.286 0.00 0 B
|
||||
ATOM 4021 C CG . ASN B . 252 ? 4.432 33.363 46.097 0.00 0 B
|
||||
ATOM 4020 C CB . ASN B . 252 ? 5.889 32.875 46.532 0.00 0 B
|
||||
ATOM 4008 C CD1 . TRP B . 251 ? 9.656 30.474 43.951 0.00 0 B
|
||||
ATOM 3442 N N . GLU B . 182 ? 11.300 36.635 40.202 -1.09 0 B
|
||||
ATOM 4011 C CE2 . TRP B . 251 ? 11.341 30.607 42.467 0.00 0 B
|
||||
ATOM 3439 C CB . PRO B . 181 ? 13.281 34.691 41.563 0.00 0 B
|
||||
ATOM 4017 C CA . ASN B . 252 ? 7.041 33.777 46.037 0.00 0 B
|
||||
ATOM 4030 C CD ? PRO Bxp 253 ? 6.571 36.180 44.310 0.00 0 480 B
|
||||
ATOM 4010 N NE1 ? TRP Bxp 251 ? 10.012 30.289 42.614 -1.01 0 478 B
|
||||
ATOM 3446 C CB ? GLU Bxp 182 ? 8.807 36.987 40.044 0.00 0 409 B
|
||||
ATOM 4005 O O ? TRP Bxp 251 ? 9.682 34.179 44.795 -2.14 0 478 B
|
||||
ATOM 3478 C CE1 ? TYR Bxp 186 ? 7.837 33.678 37.047 0.00 0 413 B
|
||||
ATOM 4023 N ND2 ? ASN Bxp 252 ? 4.327 34.310 45.144 0.00 0 479 B
|
||||
ATOM 3767 O OH ? TYR Bxp 222 ? 12.714 31.484 37.996 -5.36 0 449 B
|
||||
ATOM 3481 O OH ? TYR Bxp 186 ? 8.084 31.363 36.537 -4.02 0 413 B
|
||||
ATOM 4013 C CZ2 ? TRP Bxp 251 ? 12.126 30.591 41.345 0.00 0 478 B
|
||||
ATOM 3443 C CA ? GLU Bxp 182 ? 10.126 36.812 39.286 0.00 0 409 B
|
||||
ATOM 4021 C CG ? ASN Bxp 252 ? 4.432 33.363 46.097 0.00 0 479 B
|
||||
ATOM 4020 C CB ? ASN Bxp 252 ? 5.889 32.875 46.532 0.00 0 479 B
|
||||
ATOM 4008 C CD1 ? TRP Bxp 251 ? 9.656 30.474 43.951 0.00 0 478 B
|
||||
ATOM 3442 N N ? GLU Bxp 182 ? 11.300 36.635 40.202 -1.09 0 409 B
|
||||
ATOM 4011 C CE2 ? TRP Bxp 251 ? 11.341 30.607 42.467 0.00 0 478 B
|
||||
ATOM 3439 C CB ? PRO Bxp 181 ? 13.281 34.691 41.563 0.00 0 408 B
|
||||
ATOM 4017 C CA ? ASN Bxp 252 ? 7.041 33.777 46.037 0.00 0 479 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,40 +15,41 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3436 C CA . PRO B . 181 ? 13.578 35.956 40.806 0.00 0 B
|
||||
ATOM 3437 C C . PRO B . 181 ? 12.501 36.193 39.765 0.00 0 B
|
||||
ATOM 3438 O O . PRO B . 181 ? 12.790 36.017 38.545 0.00 0 B
|
||||
ATOM 3439 C CB . PRO B . 181 ? 13.281 34.691 41.563 0.00 0 B
|
||||
ATOM 3440 C CG . PRO B . 181 ? 13.625 34.985 43.013 0.00 0 B
|
||||
ATOM 3442 N N . GLU B . 182 ? 11.300 36.635 40.202 -1.09 0 B
|
||||
ATOM 3443 C CA . GLU B . 182 ? 10.126 36.812 39.286 0.00 0 B
|
||||
ATOM 3446 C CB . GLU B . 182 ? 8.807 36.987 40.044 0.00 0 B
|
||||
ATOM 3449 O OE1 . GLU B . 182 ? 9.973 37.416 42.589 0.00 0 B
|
||||
ATOM 3469 C CB . ALA B . 185 ? 11.719 34.122 35.988 0.00 0 B
|
||||
ATOM 3476 C CD1 . TYR B . 186 ? 7.747 35.021 36.620 0.00 0 B
|
||||
ATOM 3478 C CE1 . TYR B . 186 ? 7.837 33.678 37.047 0.00 0 B
|
||||
ATOM 3480 C CZ . TYR B . 186 ? 7.994 32.670 36.110 0.00 0 B
|
||||
ATOM 3481 O OH . TYR B . 186 ? 8.084 31.363 36.537 -4.02 0 B
|
||||
ATOM 3764 C CE1 . TYR B . 222 ? 14.445 33.089 38.315 0.00 0 B
|
||||
ATOM 3766 C CZ . TYR B . 222 ? 14.071 31.761 38.009 0.00 0 B
|
||||
ATOM 3767 O OH . TYR B . 222 ? 12.714 31.484 37.996 -5.36 0 B
|
||||
ATOM 4004 C C . TRP B . 251 ? 9.554 33.477 45.821 0.00 0 B
|
||||
ATOM 4005 O O . TRP B . 251 ? 9.682 34.179 44.795 -2.14 0 B
|
||||
ATOM 4007 C CG . TRP B . 251 ? 10.755 30.957 44.681 0.00 0 B
|
||||
ATOM 4008 C CD1 . TRP B . 251 ? 9.656 30.474 43.951 0.00 0 B
|
||||
ATOM 4009 C CD2 . TRP B . 251 ? 11.837 31.050 43.740 0.00 0 B
|
||||
ATOM 4010 N NE1 . TRP B . 251 ? 10.012 30.289 42.614 -1.01 0 B
|
||||
ATOM 4011 C CE2 . TRP B . 251 ? 11.341 30.607 42.467 0.00 0 B
|
||||
ATOM 4013 C CZ2 . TRP B . 251 ? 12.126 30.591 41.345 0.00 0 B
|
||||
ATOM 4015 C CH2 . TRP B . 251 ? 13.438 30.984 41.474 0.00 0 B
|
||||
ATOM 4016 N N . ASN B . 252 ? 8.375 33.218 46.436 -3.28 0 B
|
||||
ATOM 4017 C CA . ASN B . 252 ? 7.041 33.777 46.037 0.00 0 B
|
||||
ATOM 4020 C CB . ASN B . 252 ? 5.889 32.875 46.532 0.00 0 B
|
||||
ATOM 4021 C CG . ASN B . 252 ? 4.432 33.363 46.097 0.00 0 B
|
||||
ATOM 4022 O OD1 . ASN B . 252 ? 3.413 32.832 46.627 0.00 0 B
|
||||
ATOM 4023 N ND2 . ASN B . 252 ? 4.327 34.310 45.144 0.00 0 B
|
||||
ATOM 4024 N N . PRO B . 253 ? 6.663 36.170 45.795 0.00 0 B
|
||||
ATOM 4029 C CG . PRO B . 253 ? 6.022 37.522 43.988 0.00 0 B
|
||||
ATOM 4030 C CD . PRO B . 253 ? 6.571 36.180 44.310 0.00 0 B
|
||||
ATOM 3436 C CA ? PRO Bxp 181 ? 13.578 35.956 40.806 0.00 0 408 B
|
||||
ATOM 3437 C C ? PRO Bxp 181 ? 12.501 36.193 39.765 0.00 0 408 B
|
||||
ATOM 3438 O O ? PRO Bxp 181 ? 12.790 36.017 38.545 0.00 0 408 B
|
||||
ATOM 3439 C CB ? PRO Bxp 181 ? 13.281 34.691 41.563 0.00 0 408 B
|
||||
ATOM 3440 C CG ? PRO Bxp 181 ? 13.625 34.985 43.013 0.00 0 408 B
|
||||
ATOM 3442 N N ? GLU Bxp 182 ? 11.300 36.635 40.202 -1.09 0 409 B
|
||||
ATOM 3443 C CA ? GLU Bxp 182 ? 10.126 36.812 39.286 0.00 0 409 B
|
||||
ATOM 3446 C CB ? GLU Bxp 182 ? 8.807 36.987 40.044 0.00 0 409 B
|
||||
ATOM 3449 O OE1 ? GLU Bxp 182 ? 9.973 37.416 42.589 0.00 0 409 B
|
||||
ATOM 3469 C CB ? ALA Bxp 185 ? 11.719 34.122 35.988 0.00 0 412 B
|
||||
ATOM 3476 C CD1 ? TYR Bxp 186 ? 7.747 35.021 36.620 0.00 0 413 B
|
||||
ATOM 3478 C CE1 ? TYR Bxp 186 ? 7.837 33.678 37.047 0.00 0 413 B
|
||||
ATOM 3480 C CZ ? TYR Bxp 186 ? 7.994 32.670 36.110 0.00 0 413 B
|
||||
ATOM 3481 O OH ? TYR Bxp 186 ? 8.084 31.363 36.537 -4.02 0 413 B
|
||||
ATOM 3764 C CE1 ? TYR Bxp 222 ? 14.445 33.089 38.315 0.00 0 449 B
|
||||
ATOM 3766 C CZ ? TYR Bxp 222 ? 14.071 31.761 38.009 0.00 0 449 B
|
||||
ATOM 3767 O OH ? TYR Bxp 222 ? 12.714 31.484 37.996 -5.36 0 449 B
|
||||
ATOM 4004 C C ? TRP Bxp 251 ? 9.554 33.477 45.821 0.00 0 478 B
|
||||
ATOM 4005 O O ? TRP Bxp 251 ? 9.682 34.179 44.795 -2.14 0 478 B
|
||||
ATOM 4007 C CG ? TRP Bxp 251 ? 10.755 30.957 44.681 0.00 0 478 B
|
||||
ATOM 4008 C CD1 ? TRP Bxp 251 ? 9.656 30.474 43.951 0.00 0 478 B
|
||||
ATOM 4009 C CD2 ? TRP Bxp 251 ? 11.837 31.050 43.740 0.00 0 478 B
|
||||
ATOM 4010 N NE1 ? TRP Bxp 251 ? 10.012 30.289 42.614 -1.01 0 478 B
|
||||
ATOM 4011 C CE2 ? TRP Bxp 251 ? 11.341 30.607 42.467 0.00 0 478 B
|
||||
ATOM 4013 C CZ2 ? TRP Bxp 251 ? 12.126 30.591 41.345 0.00 0 478 B
|
||||
ATOM 4015 C CH2 ? TRP Bxp 251 ? 13.438 30.984 41.474 0.00 0 478 B
|
||||
ATOM 4016 N N ? ASN Bxp 252 ? 8.375 33.218 46.436 -3.28 0 479 B
|
||||
ATOM 4017 C CA ? ASN Bxp 252 ? 7.041 33.777 46.037 0.00 0 479 B
|
||||
ATOM 4020 C CB ? ASN Bxp 252 ? 5.889 32.875 46.532 0.00 0 479 B
|
||||
ATOM 4021 C CG ? ASN Bxp 252 ? 4.432 33.363 46.097 0.00 0 479 B
|
||||
ATOM 4022 O OD1 ? ASN Bxp 252 ? 3.413 32.832 46.627 0.00 0 479 B
|
||||
ATOM 4023 N ND2 ? ASN Bxp 252 ? 4.327 34.310 45.144 0.00 0 479 B
|
||||
ATOM 4024 N N ? PRO Bxp 253 ? 6.663 36.170 45.795 0.00 0 480 B
|
||||
ATOM 4029 C CG ? PRO Bxp 253 ? 6.022 37.522 43.988 0.00 0 480 B
|
||||
ATOM 4030 C CD ? PRO Bxp 253 ? 6.571 36.180 44.310 0.00 0 480 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 36:
|
||||
6 - Hydrophobicity Score : 0.2857
|
||||
7 - Polarity Score : 5
|
||||
8 - Amino Acid based volume Score : 4.8571
|
||||
9 - Pocket volume (Monte Carlo) : 287.0357
|
||||
9 - Pocket volume (Monte Carlo) : 278.9046
|
||||
10 -Pocket volume (convex hull) : 20.3645
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 0.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,25 +37,26 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2104 O O . GLU B . 9 ? 9.610 78.022 40.425 -5.09 0 B
|
||||
ATOM 2103 C C . GLU B . 9 ? 10.169 77.277 39.615 0.00 0 B
|
||||
ATOM 2105 C CB . GLU B . 9 ? 8.575 76.788 37.798 0.00 0 B
|
||||
ATOM 2126 O OE2 . GLU B . 11 ? 11.678 82.829 36.841 -6.83 0 B
|
||||
ATOM 2108 O OE1 . GLU B . 9 ? 10.187 75.873 35.706 -0.40 0 B
|
||||
ATOM 2642 C CB . ARG B . 80 ? 9.657 77.081 31.688 0.00 0 B
|
||||
ATOM 2106 C CG . GLU B . 9 ? 8.042 75.835 36.750 0.00 0 B
|
||||
ATOM 2127 N N . ARG B . 12 ? 16.579 79.717 37.090 -4.37 0 B
|
||||
ATOM 2113 O O . MET B . 10 ? 13.308 78.467 37.621 -5.76 0 B
|
||||
ATOM 2119 C CA . GLU B . 11 ? 14.780 80.814 38.287 0.00 0 B
|
||||
ATOM 2125 O OE1 . GLU B . 11 ? 13.662 83.727 36.354 0.00 0 B
|
||||
ATOM 2134 N NE . ARG B . 12 ? 17.166 78.180 32.616 -3.70 0 B
|
||||
ATOM 2110 N N . MET B . 10 ? 11.446 77.350 39.286 0.00 0 B
|
||||
ATOM 2137 N NH2 . ARG B . 12 ? 16.002 76.207 32.344 -1.09 0 B
|
||||
ATOM 2638 N N . ARG B . 80 ? 10.760 74.847 31.982 -1.09 0 B
|
||||
ATOM 2132 C CG . ARG B . 12 ? 18.304 79.619 34.354 0.00 0 B
|
||||
ATOM 2647 C CB . GLU B . 81 ? 13.559 77.774 28.759 0.00 0 B
|
||||
ATOM 2643 N N . GLU B . 81 ? 12.076 76.211 29.899 -1.09 0 B
|
||||
ATOM 2626 C CA . CYS B . 78 ? 13.442 74.443 35.850 0.00 0 B
|
||||
ATOM 2629 C CB . CYS B . 78 ? 14.835 75.041 35.726 0.00 0 B
|
||||
ATOM 2104 O O ? GLU Bxp 9 ? 9.610 78.022 40.425 -5.09 0 236 B
|
||||
ATOM 2103 C C ? GLU Bxp 9 ? 10.169 77.277 39.615 0.00 0 236 B
|
||||
ATOM 2105 C CB ? GLU Bxp 9 ? 8.575 76.788 37.798 0.00 0 236 B
|
||||
ATOM 2126 O OE2 ? GLU Bxp 11 ? 11.678 82.829 36.841 -6.83 0 238 B
|
||||
ATOM 2108 O OE1 ? GLU Bxp 9 ? 10.187 75.873 35.706 -0.40 0 236 B
|
||||
ATOM 2642 C CB ? ARG Bxp 80 ? 9.657 77.081 31.688 0.00 0 307 B
|
||||
ATOM 2106 C CG ? GLU Bxp 9 ? 8.042 75.835 36.750 0.00 0 236 B
|
||||
ATOM 2127 N N ? ARG Bxp 12 ? 16.579 79.717 37.090 -4.37 0 239 B
|
||||
ATOM 2113 O O ? MET Bxp 10 ? 13.308 78.467 37.621 -5.76 0 237 B
|
||||
ATOM 2119 C CA ? GLU Bxp 11 ? 14.780 80.814 38.287 0.00 0 238 B
|
||||
ATOM 2125 O OE1 ? GLU Bxp 11 ? 13.662 83.727 36.354 0.00 0 238 B
|
||||
ATOM 2134 N NE ? ARG Bxp 12 ? 17.166 78.180 32.616 -3.70 0 239 B
|
||||
ATOM 2110 N N ? MET Bxp 10 ? 11.446 77.350 39.286 0.00 0 237 B
|
||||
ATOM 2137 N NH2 ? ARG Bxp 12 ? 16.002 76.207 32.344 -1.09 0 239 B
|
||||
ATOM 2638 N N ? ARG Bxp 80 ? 10.760 74.847 31.982 -1.09 0 307 B
|
||||
ATOM 2132 C CG ? ARG Bxp 12 ? 18.304 79.619 34.354 0.00 0 239 B
|
||||
ATOM 2647 C CB ? GLU Bxp 81 ? 13.559 77.774 28.759 0.00 0 308 B
|
||||
ATOM 2643 N N ? GLU Bxp 81 ? 12.076 76.211 29.899 -1.09 0 308 B
|
||||
ATOM 2626 C CA ? CYS Bxp 78 ? 13.442 74.443 35.850 0.00 0 305 B
|
||||
ATOM 2629 C CB ? CYS Bxp 78 ? 14.835 75.041 35.726 0.00 0 305 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,46 +15,47 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2102 C CA . GLU B . 9 ? 9.410 76.169 38.922 0.00 0 B
|
||||
ATOM 2103 C C . GLU B . 9 ? 10.169 77.277 39.615 0.00 0 B
|
||||
ATOM 2104 O O . GLU B . 9 ? 9.610 78.022 40.425 -5.09 0 B
|
||||
ATOM 2105 C CB . GLU B . 9 ? 8.575 76.788 37.798 0.00 0 B
|
||||
ATOM 2106 C CG . GLU B . 9 ? 8.042 75.835 36.750 0.00 0 B
|
||||
ATOM 2107 C CD . GLU B . 9 ? 9.094 75.275 35.829 0.00 0 B
|
||||
ATOM 2108 O OE1 . GLU B . 9 ? 10.187 75.873 35.706 -0.40 0 B
|
||||
ATOM 2110 N N . MET B . 10 ? 11.446 77.350 39.286 0.00 0 B
|
||||
ATOM 2111 C CA . MET B . 10 ? 12.343 78.345 39.836 0.00 0 B
|
||||
ATOM 2112 C C . MET B . 10 ? 13.264 78.944 38.775 0.00 0 B
|
||||
ATOM 2113 O O . MET B . 10 ? 13.308 78.467 37.621 -5.76 0 B
|
||||
ATOM 2118 N N . GLU B . 11 ? 13.978 79.990 39.193 -1.09 0 B
|
||||
ATOM 2119 C CA . GLU B . 11 ? 14.780 80.814 38.287 0.00 0 B
|
||||
ATOM 2120 C C . GLU B . 11 ? 16.226 80.336 38.217 0.00 0 B
|
||||
ATOM 2122 C CB . GLU B . 11 ? 14.713 82.300 38.688 0.00 0 B
|
||||
ATOM 2123 C CG . GLU B . 11 ? 13.316 82.906 38.596 0.00 0 B
|
||||
ATOM 2124 C CD . GLU B . 11 ? 12.852 83.173 37.157 0.00 0 B
|
||||
ATOM 2125 O OE1 . GLU B . 11 ? 13.662 83.727 36.354 0.00 0 B
|
||||
ATOM 2126 O OE2 . GLU B . 11 ? 11.678 82.829 36.841 -6.83 0 B
|
||||
ATOM 2127 N N . ARG B . 12 ? 16.579 79.717 37.090 -4.37 0 B
|
||||
ATOM 2128 C CA . ARG B . 12 ? 17.889 79.081 36.907 0.00 0 B
|
||||
ATOM 2131 C CB . ARG B . 12 ? 18.096 78.557 35.468 0.00 0 B
|
||||
ATOM 2132 C CG . ARG B . 12 ? 18.304 79.619 34.354 0.00 0 B
|
||||
ATOM 2133 C CD . ARG B . 12 ? 18.359 78.988 32.929 0.00 0 B
|
||||
ATOM 2134 N NE . ARG B . 12 ? 17.166 78.180 32.616 -3.70 0 B
|
||||
ATOM 2135 C CZ . ARG B . 12 ? 17.128 76.852 32.649 0.00 0 B
|
||||
ATOM 2137 N NH2 . ARG B . 12 ? 16.002 76.207 32.344 -1.09 0 B
|
||||
ATOM 2626 C CA . CYS B . 78 ? 13.442 74.443 35.850 0.00 0 B
|
||||
ATOM 2627 C C . CYS B . 78 ? 13.116 73.625 34.592 0.00 0 B
|
||||
ATOM 2628 O O . CYS B . 78 ? 13.971 73.010 33.988 0.00 0 B
|
||||
ATOM 2629 C CB . CYS B . 78 ? 14.835 75.041 35.726 0.00 0 B
|
||||
ATOM 2630 S SG . CYS B . 78 ? 15.441 76.049 37.136 0.00 0 B
|
||||
ATOM 2631 N N . THR B . 79 ? 11.855 73.570 34.220 0.00 0 B
|
||||
ATOM 2638 N N . ARG B . 80 ? 10.760 74.847 31.982 -1.09 0 B
|
||||
ATOM 2639 C CA . ARG B . 80 ? 10.010 75.716 31.050 0.00 0 B
|
||||
ATOM 2640 C C . ARG B . 80 ? 10.794 75.893 29.745 0.00 0 B
|
||||
ATOM 2642 C CB . ARG B . 80 ? 9.657 77.081 31.688 0.00 0 B
|
||||
ATOM 2643 N N . GLU B . 81 ? 12.076 76.211 29.899 -1.09 0 B
|
||||
ATOM 2644 C CA . GLU B . 81 ? 13.060 76.319 28.806 0.00 0 B
|
||||
ATOM 2646 O O . GLU B . 81 ? 14.500 74.995 30.236 0.00 0 B
|
||||
ATOM 2647 C CB . GLU B . 81 ? 13.559 77.774 28.759 0.00 0 B
|
||||
ATOM 2102 C CA ? GLU Bxp 9 ? 9.410 76.169 38.922 0.00 0 236 B
|
||||
ATOM 2103 C C ? GLU Bxp 9 ? 10.169 77.277 39.615 0.00 0 236 B
|
||||
ATOM 2104 O O ? GLU Bxp 9 ? 9.610 78.022 40.425 -5.09 0 236 B
|
||||
ATOM 2105 C CB ? GLU Bxp 9 ? 8.575 76.788 37.798 0.00 0 236 B
|
||||
ATOM 2106 C CG ? GLU Bxp 9 ? 8.042 75.835 36.750 0.00 0 236 B
|
||||
ATOM 2107 C CD ? GLU Bxp 9 ? 9.094 75.275 35.829 0.00 0 236 B
|
||||
ATOM 2108 O OE1 ? GLU Bxp 9 ? 10.187 75.873 35.706 -0.40 0 236 B
|
||||
ATOM 2110 N N ? MET Bxp 10 ? 11.446 77.350 39.286 0.00 0 237 B
|
||||
ATOM 2111 C CA ? MET Bxp 10 ? 12.343 78.345 39.836 0.00 0 237 B
|
||||
ATOM 2112 C C ? MET Bxp 10 ? 13.264 78.944 38.775 0.00 0 237 B
|
||||
ATOM 2113 O O ? MET Bxp 10 ? 13.308 78.467 37.621 -5.76 0 237 B
|
||||
ATOM 2118 N N ? GLU Bxp 11 ? 13.978 79.990 39.193 -1.09 0 238 B
|
||||
ATOM 2119 C CA ? GLU Bxp 11 ? 14.780 80.814 38.287 0.00 0 238 B
|
||||
ATOM 2120 C C ? GLU Bxp 11 ? 16.226 80.336 38.217 0.00 0 238 B
|
||||
ATOM 2122 C CB ? GLU Bxp 11 ? 14.713 82.300 38.688 0.00 0 238 B
|
||||
ATOM 2123 C CG ? GLU Bxp 11 ? 13.316 82.906 38.596 0.00 0 238 B
|
||||
ATOM 2124 C CD ? GLU Bxp 11 ? 12.852 83.173 37.157 0.00 0 238 B
|
||||
ATOM 2125 O OE1 ? GLU Bxp 11 ? 13.662 83.727 36.354 0.00 0 238 B
|
||||
ATOM 2126 O OE2 ? GLU Bxp 11 ? 11.678 82.829 36.841 -6.83 0 238 B
|
||||
ATOM 2127 N N ? ARG Bxp 12 ? 16.579 79.717 37.090 -4.37 0 239 B
|
||||
ATOM 2128 C CA ? ARG Bxp 12 ? 17.889 79.081 36.907 0.00 0 239 B
|
||||
ATOM 2131 C CB ? ARG Bxp 12 ? 18.096 78.557 35.468 0.00 0 239 B
|
||||
ATOM 2132 C CG ? ARG Bxp 12 ? 18.304 79.619 34.354 0.00 0 239 B
|
||||
ATOM 2133 C CD ? ARG Bxp 12 ? 18.359 78.988 32.929 0.00 0 239 B
|
||||
ATOM 2134 N NE ? ARG Bxp 12 ? 17.166 78.180 32.616 -3.70 0 239 B
|
||||
ATOM 2135 C CZ ? ARG Bxp 12 ? 17.128 76.852 32.649 0.00 0 239 B
|
||||
ATOM 2137 N NH2 ? ARG Bxp 12 ? 16.002 76.207 32.344 -1.09 0 239 B
|
||||
ATOM 2626 C CA ? CYS Bxp 78 ? 13.442 74.443 35.850 0.00 0 305 B
|
||||
ATOM 2627 C C ? CYS Bxp 78 ? 13.116 73.625 34.592 0.00 0 305 B
|
||||
ATOM 2628 O O ? CYS Bxp 78 ? 13.971 73.010 33.988 0.00 0 305 B
|
||||
ATOM 2629 C CB ? CYS Bxp 78 ? 14.835 75.041 35.726 0.00 0 305 B
|
||||
ATOM 2630 S SG ? CYS Bxp 78 ? 15.441 76.049 37.136 0.00 0 305 B
|
||||
ATOM 2631 N N ? THR Bxp 79 ? 11.855 73.570 34.220 0.00 0 306 B
|
||||
ATOM 2638 N N ? ARG Bxp 80 ? 10.760 74.847 31.982 -1.09 0 307 B
|
||||
ATOM 2639 C CA ? ARG Bxp 80 ? 10.010 75.716 31.050 0.00 0 307 B
|
||||
ATOM 2640 C C ? ARG Bxp 80 ? 10.794 75.893 29.745 0.00 0 307 B
|
||||
ATOM 2642 C CB ? ARG Bxp 80 ? 9.657 77.081 31.688 0.00 0 307 B
|
||||
ATOM 2643 N N ? GLU Bxp 81 ? 12.076 76.211 29.899 -1.09 0 308 B
|
||||
ATOM 2644 C CA ? GLU Bxp 81 ? 13.060 76.319 28.806 0.00 0 308 B
|
||||
ATOM 2646 O O ? GLU Bxp 81 ? 14.500 74.995 30.236 0.00 0 308 B
|
||||
ATOM 2647 C CB ? GLU Bxp 81 ? 13.559 77.774 28.759 0.00 0 308 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 37:
|
||||
6 - Hydrophobicity Score : 5.1250
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 4.8750
|
||||
9 - Pocket volume (Monte Carlo) : 245.0295
|
||||
9 - Pocket volume (Monte Carlo) : 240.2758
|
||||
10 -Pocket volume (convex hull) : 11.9595
|
||||
11 - Charge Score : -2
|
||||
12 - Local hydrophobic density Score : 12.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,23 +37,24 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1380 O OH . TYR A . 186 ? 9.044 45.902 24.895 0.00 0 A
|
||||
ATOM 1912 C CZ2 . TRP A . 251 ? 12.981 45.897 19.507 0.00 0 A
|
||||
ATOM 1670 O OH . TYR A . 222 ? 13.311 44.900 22.966 -3.21 0 A
|
||||
ATOM 1377 C CE1 . TYR A . 186 ? 8.719 43.625 24.184 0.00 0 A
|
||||
ATOM 1916 C CA . ASN A . 252 ? 7.616 43.585 14.588 0.00 0 A
|
||||
ATOM 1907 C CD1 . TRP A . 251 ? 10.581 46.580 16.890 0.00 0 A
|
||||
ATOM 1919 C CB . ASN A . 252 ? 6.603 44.693 14.189 0.00 0 A
|
||||
ATOM 1922 N ND2 . ASN A . 252 ? 4.934 43.645 15.753 0.00 0 A
|
||||
ATOM 1929 C CD . PRO A . 253 ? 6.822 41.521 16.535 0.00 0 A
|
||||
ATOM 1904 O O . TRP A . 251 ? 10.010 42.943 15.867 -2.14 0 A
|
||||
ATOM 1920 C CG . ASN A . 252 ? 5.132 44.445 14.708 0.00 0 A
|
||||
ATOM 1342 C CA . GLU A . 182 ? 10.202 40.012 21.581 0.00 0 A
|
||||
ATOM 1341 N N . GLU A . 182 ? 11.384 40.036 20.693 0.00 0 A
|
||||
ATOM 1910 C CE2 . TRP A . 251 ? 12.201 46.076 18.371 0.00 0 A
|
||||
ATOM 1345 C CB . GLU A . 182 ? 8.847 40.008 20.806 0.00 0 A
|
||||
ATOM 1909 N NE1 . TRP A . 251 ? 10.978 46.673 18.232 0.00 0 A
|
||||
ATOM 1338 C CB . PRO A . 181 ? 13.549 41.822 19.415 0.00 0 A
|
||||
ATOM 1704 O OE2 . GLU A . 226 ? 13.795 49.067 21.782 -0.14 0 A
|
||||
ATOM 1380 O OH ? TYR Axp 186 ? 9.044 45.902 24.895 0.00 0 413 A
|
||||
ATOM 1912 C CZ2 ? TRP Axp 251 ? 12.981 45.897 19.507 0.00 0 478 A
|
||||
ATOM 1670 O OH ? TYR Axp 222 ? 13.311 44.900 22.966 -3.21 0 449 A
|
||||
ATOM 1377 C CE1 ? TYR Axp 186 ? 8.719 43.625 24.184 0.00 0 413 A
|
||||
ATOM 1916 C CA ? ASN Axp 252 ? 7.616 43.585 14.588 0.00 0 479 A
|
||||
ATOM 1907 C CD1 ? TRP Axp 251 ? 10.581 46.580 16.890 0.00 0 478 A
|
||||
ATOM 1919 C CB ? ASN Axp 252 ? 6.603 44.693 14.189 0.00 0 479 A
|
||||
ATOM 1922 N ND2 ? ASN Axp 252 ? 4.934 43.645 15.753 0.00 0 479 A
|
||||
ATOM 1929 C CD ? PRO Axp 253 ? 6.822 41.521 16.535 0.00 0 480 A
|
||||
ATOM 1904 O O ? TRP Axp 251 ? 10.010 42.943 15.867 -2.14 0 478 A
|
||||
ATOM 1920 C CG ? ASN Axp 252 ? 5.132 44.445 14.708 0.00 0 479 A
|
||||
ATOM 1342 C CA ? GLU Axp 182 ? 10.202 40.012 21.581 0.00 0 409 A
|
||||
ATOM 1341 N N ? GLU Axp 182 ? 11.384 40.036 20.693 0.00 0 409 A
|
||||
ATOM 1910 C CE2 ? TRP Axp 251 ? 12.201 46.076 18.371 0.00 0 478 A
|
||||
ATOM 1345 C CB ? GLU Axp 182 ? 8.847 40.008 20.806 0.00 0 409 A
|
||||
ATOM 1909 N NE1 ? TRP Axp 251 ? 10.978 46.673 18.232 0.00 0 478 A
|
||||
ATOM 1338 C CB ? PRO Axp 181 ? 13.549 41.822 19.415 0.00 0 408 A
|
||||
ATOM 1704 O OE2 ? GLU Axp 226 ? 13.795 49.067 21.782 -0.14 0 453 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,40 +15,41 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1335 C CA . PRO A . 181 ? 13.745 40.510 20.132 0.00 0 A
|
||||
ATOM 1336 C C . PRO A . 181 ? 12.605 40.362 21.166 0.00 0 A
|
||||
ATOM 1337 O O . PRO A . 181 ? 12.861 40.470 22.386 0.00 0 A
|
||||
ATOM 1338 C CB . PRO A . 181 ? 13.549 41.822 19.415 0.00 0 A
|
||||
ATOM 1339 C CG . PRO A . 181 ? 13.831 41.553 17.989 0.00 0 A
|
||||
ATOM 1341 N N . GLU A . 182 ? 11.384 40.036 20.693 0.00 0 A
|
||||
ATOM 1342 C CA . GLU A . 182 ? 10.202 40.012 21.581 0.00 0 A
|
||||
ATOM 1345 C CB . GLU A . 182 ? 8.847 40.008 20.806 0.00 0 A
|
||||
ATOM 1348 O OE1 . GLU A . 182 ? 9.943 39.397 18.185 0.00 0 A
|
||||
ATOM 1368 C CB . ALA A . 185 ? 12.114 42.514 24.956 0.00 0 A
|
||||
ATOM 1375 C CD1 . TYR A . 186 ? 8.465 42.281 24.484 0.00 0 A
|
||||
ATOM 1377 C CE1 . TYR A . 186 ? 8.719 43.625 24.184 0.00 0 A
|
||||
ATOM 1379 C CZ . TYR A . 186 ? 8.799 44.572 25.212 0.00 0 A
|
||||
ATOM 1380 O OH . TYR A . 186 ? 9.044 45.902 24.895 0.00 0 A
|
||||
ATOM 1669 C CZ . TYR A . 222 ? 14.664 44.476 22.986 0.00 0 A
|
||||
ATOM 1670 O OH . TYR A . 222 ? 13.311 44.900 22.966 -3.21 0 A
|
||||
ATOM 1704 O OE2 . GLU A . 226 ? 13.795 49.067 21.782 -0.14 0 A
|
||||
ATOM 1903 C C . TRP A . 251 ? 10.049 43.616 14.814 0.00 0 A
|
||||
ATOM 1904 O O . TRP A . 251 ? 10.010 42.943 15.867 -2.14 0 A
|
||||
ATOM 1906 C CG . TRP A . 251 ? 11.563 45.949 16.152 0.00 0 A
|
||||
ATOM 1907 C CD1 . TRP A . 251 ? 10.581 46.580 16.890 0.00 0 A
|
||||
ATOM 1908 C CD2 . TRP A . 251 ? 12.613 45.624 17.090 0.00 0 A
|
||||
ATOM 1909 N NE1 . TRP A . 251 ? 10.978 46.673 18.232 0.00 0 A
|
||||
ATOM 1910 C CE2 . TRP A . 251 ? 12.201 46.076 18.371 0.00 0 A
|
||||
ATOM 1912 C CZ2 . TRP A . 251 ? 12.981 45.897 19.507 0.00 0 A
|
||||
ATOM 1914 C CH2 . TRP A . 251 ? 14.205 45.275 19.350 0.00 0 A
|
||||
ATOM 1915 N N . ASN A . 252 ? 8.961 43.912 14.083 -1.09 0 A
|
||||
ATOM 1916 C CA . ASN A . 252 ? 7.616 43.585 14.588 0.00 0 A
|
||||
ATOM 1919 C CB . ASN A . 252 ? 6.603 44.693 14.189 0.00 0 A
|
||||
ATOM 1920 C CG . ASN A . 252 ? 5.132 44.445 14.708 0.00 0 A
|
||||
ATOM 1921 O OD1 . ASN A . 252 ? 4.205 45.023 14.153 0.00 0 A
|
||||
ATOM 1922 N ND2 . ASN A . 252 ? 4.934 43.645 15.753 0.00 0 A
|
||||
ATOM 1923 N N . PRO A . 253 ? 6.925 41.296 15.077 0.00 0 A
|
||||
ATOM 1928 C CG . PRO A . 253 ? 6.378 40.178 17.069 0.00 0 A
|
||||
ATOM 1929 C CD . PRO A . 253 ? 6.822 41.521 16.535 0.00 0 A
|
||||
ATOM 1335 C CA ? PRO Axp 181 ? 13.745 40.510 20.132 0.00 0 408 A
|
||||
ATOM 1336 C C ? PRO Axp 181 ? 12.605 40.362 21.166 0.00 0 408 A
|
||||
ATOM 1337 O O ? PRO Axp 181 ? 12.861 40.470 22.386 0.00 0 408 A
|
||||
ATOM 1338 C CB ? PRO Axp 181 ? 13.549 41.822 19.415 0.00 0 408 A
|
||||
ATOM 1339 C CG ? PRO Axp 181 ? 13.831 41.553 17.989 0.00 0 408 A
|
||||
ATOM 1341 N N ? GLU Axp 182 ? 11.384 40.036 20.693 0.00 0 409 A
|
||||
ATOM 1342 C CA ? GLU Axp 182 ? 10.202 40.012 21.581 0.00 0 409 A
|
||||
ATOM 1345 C CB ? GLU Axp 182 ? 8.847 40.008 20.806 0.00 0 409 A
|
||||
ATOM 1348 O OE1 ? GLU Axp 182 ? 9.943 39.397 18.185 0.00 0 409 A
|
||||
ATOM 1368 C CB ? ALA Axp 185 ? 12.114 42.514 24.956 0.00 0 412 A
|
||||
ATOM 1375 C CD1 ? TYR Axp 186 ? 8.465 42.281 24.484 0.00 0 413 A
|
||||
ATOM 1377 C CE1 ? TYR Axp 186 ? 8.719 43.625 24.184 0.00 0 413 A
|
||||
ATOM 1379 C CZ ? TYR Axp 186 ? 8.799 44.572 25.212 0.00 0 413 A
|
||||
ATOM 1380 O OH ? TYR Axp 186 ? 9.044 45.902 24.895 0.00 0 413 A
|
||||
ATOM 1669 C CZ ? TYR Axp 222 ? 14.664 44.476 22.986 0.00 0 449 A
|
||||
ATOM 1670 O OH ? TYR Axp 222 ? 13.311 44.900 22.966 -3.21 0 449 A
|
||||
ATOM 1704 O OE2 ? GLU Axp 226 ? 13.795 49.067 21.782 -0.14 0 453 A
|
||||
ATOM 1903 C C ? TRP Axp 251 ? 10.049 43.616 14.814 0.00 0 478 A
|
||||
ATOM 1904 O O ? TRP Axp 251 ? 10.010 42.943 15.867 -2.14 0 478 A
|
||||
ATOM 1906 C CG ? TRP Axp 251 ? 11.563 45.949 16.152 0.00 0 478 A
|
||||
ATOM 1907 C CD1 ? TRP Axp 251 ? 10.581 46.580 16.890 0.00 0 478 A
|
||||
ATOM 1908 C CD2 ? TRP Axp 251 ? 12.613 45.624 17.090 0.00 0 478 A
|
||||
ATOM 1909 N NE1 ? TRP Axp 251 ? 10.978 46.673 18.232 0.00 0 478 A
|
||||
ATOM 1910 C CE2 ? TRP Axp 251 ? 12.201 46.076 18.371 0.00 0 478 A
|
||||
ATOM 1912 C CZ2 ? TRP Axp 251 ? 12.981 45.897 19.507 0.00 0 478 A
|
||||
ATOM 1914 C CH2 ? TRP Axp 251 ? 14.205 45.275 19.350 0.00 0 478 A
|
||||
ATOM 1915 N N ? ASN Axp 252 ? 8.961 43.912 14.083 -1.09 0 479 A
|
||||
ATOM 1916 C CA ? ASN Axp 252 ? 7.616 43.585 14.588 0.00 0 479 A
|
||||
ATOM 1919 C CB ? ASN Axp 252 ? 6.603 44.693 14.189 0.00 0 479 A
|
||||
ATOM 1920 C CG ? ASN Axp 252 ? 5.132 44.445 14.708 0.00 0 479 A
|
||||
ATOM 1921 O OD1 ? ASN Axp 252 ? 4.205 45.023 14.153 0.00 0 479 A
|
||||
ATOM 1922 N ND2 ? ASN Axp 252 ? 4.934 43.645 15.753 0.00 0 479 A
|
||||
ATOM 1923 N N ? PRO Axp 253 ? 6.925 41.296 15.077 0.00 0 480 A
|
||||
ATOM 1928 C CG ? PRO Axp 253 ? 6.378 40.178 17.069 0.00 0 480 A
|
||||
ATOM 1929 C CD ? PRO Axp 253 ? 6.822 41.521 16.535 0.00 0 480 A
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 38:
|
||||
6 - Hydrophobicity Score : 23.9286
|
||||
7 - Polarity Score : 8
|
||||
8 - Amino Acid based volume Score : 4.5000
|
||||
9 - Pocket volume (Monte Carlo) : 377.2953
|
||||
9 - Pocket volume (Monte Carlo) : 382.2310
|
||||
10 -Pocket volume (convex hull) : 25.2098
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 6.2500
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,28 +37,29 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2434 C CB . GLU B . 52 ? 16.705 61.275 28.123 0.00 0 B
|
||||
ATOM 2422 N N . MET B . 51 ? 16.863 62.759 23.520 0.00 0 B
|
||||
ATOM 2415 N N . THR B . 50 ? 18.296 65.229 24.944 -1.09 0 B
|
||||
ATOM 2419 C CB . THR B . 50 ? 19.119 64.285 22.768 0.00 0 B
|
||||
ATOM 2430 N N . GLU B . 52 ? 15.858 61.830 25.872 0.00 0 B
|
||||
ATOM 2429 C CE . MET B . 51 ? 18.754 58.341 22.855 0.00 0 B
|
||||
ATOM 3284 C CD1 . LEU B . 160 ? 24.002 58.165 35.776 0.00 0 B
|
||||
ATOM 2389 N NZ . LYS B . 44 ? 17.801 61.554 36.438 -1.51 0 B
|
||||
ATOM 3246 O O . PHE B . 155 ? 20.558 58.316 38.318 -3.21 0 B
|
||||
ATOM 2388 C CE . LYS B . 44 ? 18.651 62.752 36.130 0.00 0 B
|
||||
ATOM 3285 C CD2 . LEU B . 160 ? 24.855 58.372 33.400 0.00 0 B
|
||||
ATOM 2249 N N . GLU B . 28 ? 24.796 63.567 34.565 -3.28 0 B
|
||||
ATOM 2246 C CA . GLY B . 27 ? 25.877 61.472 35.144 0.00 0 B
|
||||
ATOM 2403 C CD1 . LEU B . 46 ? 17.754 64.717 29.739 0.00 0 B
|
||||
ATOM 2409 C CB . LYS B . 47 ? 23.185 66.395 27.547 0.00 0 B
|
||||
ATOM 2253 C CB . GLU B . 28 ? 23.848 65.518 33.391 0.00 0 B
|
||||
ATOM 2393 O O . THR B . 45 ? 20.453 66.175 33.081 -0.81 0 B
|
||||
ATOM 2254 C CG . GLU B . 28 ? 24.497 65.301 32.044 0.00 0 B
|
||||
ATOM 3257 O O . GLY B . 156 ? 20.946 56.177 35.838 -1.88 0 B
|
||||
ATOM 2236 O O . TYR B . 26 ? 24.234 61.199 37.306 -3.21 0 B
|
||||
ATOM 2405 N N . LYS B . 47 ? 21.180 66.982 28.938 -3.28 0 B
|
||||
ATOM 3283 C CG . LEU B . 160 ? 24.435 57.411 34.518 0.00 0 B
|
||||
ATOM 3277 C CG . ARG B . 159 ? 21.090 55.179 32.234 0.00 0 B
|
||||
ATOM 2434 C CB ? GLU Bxp 52 ? 16.705 61.275 28.123 0.00 0 279 B
|
||||
ATOM 2422 N N ? MET Bxp 51 ? 16.863 62.759 23.520 0.00 0 278 B
|
||||
ATOM 2415 N N ? THR Bxp 50 ? 18.296 65.229 24.944 -1.09 0 277 B
|
||||
ATOM 2419 C CB ? THR Bxp 50 ? 19.119 64.285 22.768 0.00 0 277 B
|
||||
ATOM 2430 N N ? GLU Bxp 52 ? 15.858 61.830 25.872 0.00 0 279 B
|
||||
ATOM 2429 C CE ? MET Bxp 51 ? 18.754 58.341 22.855 0.00 0 278 B
|
||||
ATOM 3284 C CD1 ? LEU Bxp 160 ? 24.002 58.165 35.776 0.00 0 387 B
|
||||
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
|
||||
ATOM 3246 O O ? PHE Bxp 155 ? 20.558 58.316 38.318 -3.21 0 382 B
|
||||
ATOM 2388 C CE ? LYS Bxp 44 ? 18.651 62.752 36.130 0.00 0 271 B
|
||||
ATOM 3285 C CD2 ? LEU Bxp 160 ? 24.855 58.372 33.400 0.00 0 387 B
|
||||
ATOM 2249 N N ? GLU Bxp 28 ? 24.796 63.567 34.565 -3.28 0 255 B
|
||||
ATOM 2246 C CA ? GLY Bxp 27 ? 25.877 61.472 35.144 0.00 0 254 B
|
||||
ATOM 2403 C CD1 ? LEU Bxp 46 ? 17.754 64.717 29.739 0.00 0 273 B
|
||||
ATOM 2409 C CB ? LYS Bxp 47 ? 23.185 66.395 27.547 0.00 0 274 B
|
||||
ATOM 2253 C CB ? GLU Bxp 28 ? 23.848 65.518 33.391 0.00 0 255 B
|
||||
ATOM 2393 O O ? THR Bxp 45 ? 20.453 66.175 33.081 -0.81 0 272 B
|
||||
ATOM 2254 C CG ? GLU Bxp 28 ? 24.497 65.301 32.044 0.00 0 255 B
|
||||
ATOM 3257 O O ? GLY Bxp 156 ? 20.946 56.177 35.838 -1.88 0 383 B
|
||||
ATOM 2236 O O ? TYR Bxp 26 ? 24.234 61.199 37.306 -3.21 0 253 B
|
||||
ATOM 2405 N N ? LYS Bxp 47 ? 21.180 66.982 28.938 -3.28 0 274 B
|
||||
ATOM 3283 C CG ? LEU Bxp 160 ? 24.435 57.411 34.518 0.00 0 387 B
|
||||
ATOM 3277 C CG ? ARG Bxp 159 ? 21.090 55.179 32.234 0.00 0 386 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,49 +15,50 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2235 C C . TYR B . 26 ? 25.371 60.782 37.414 0.00 0 B
|
||||
ATOM 2236 O O . TYR B . 26 ? 24.234 61.199 37.306 -3.21 0 B
|
||||
ATOM 2245 N N . GLY B . 27 ? 26.240 60.831 36.410 0.00 0 B
|
||||
ATOM 2246 C CA . GLY B . 27 ? 25.877 61.472 35.144 0.00 0 B
|
||||
ATOM 2247 C C . GLY B . 27 ? 25.759 62.991 35.269 0.00 0 B
|
||||
ATOM 2249 N N . GLU B . 28 ? 24.796 63.567 34.565 -3.28 0 B
|
||||
ATOM 2250 C CA . GLU B . 28 ? 24.666 65.029 34.584 0.00 0 B
|
||||
ATOM 2253 C CB . GLU B . 28 ? 23.848 65.518 33.391 0.00 0 B
|
||||
ATOM 2254 C CG . GLU B . 28 ? 24.497 65.301 32.044 0.00 0 B
|
||||
ATOM 2388 C CE . LYS B . 44 ? 18.651 62.752 36.130 0.00 0 B
|
||||
ATOM 2389 N NZ . LYS B . 44 ? 17.801 61.554 36.438 -1.51 0 B
|
||||
ATOM 2392 C C . THR B . 45 ? 20.288 67.399 32.978 0.00 0 B
|
||||
ATOM 2393 O O . THR B . 45 ? 20.453 66.175 33.081 -0.81 0 B
|
||||
ATOM 2398 C CA . LEU B . 46 ? 19.514 67.174 30.716 0.00 0 B
|
||||
ATOM 2399 C C . LEU B . 46 ? 20.328 67.801 29.576 0.00 0 B
|
||||
ATOM 2402 C CG . LEU B . 46 ? 17.385 66.162 29.440 0.00 0 B
|
||||
ATOM 2403 C CD1 . LEU B . 46 ? 17.754 64.717 29.739 0.00 0 B
|
||||
ATOM 2405 N N . LYS B . 47 ? 21.180 66.982 28.938 -3.28 0 B
|
||||
ATOM 2406 C CA . LYS B . 47 ? 22.042 67.410 27.791 0.00 0 B
|
||||
ATOM 2407 C C . LYS B . 47 ? 21.266 67.729 26.471 0.00 0 B
|
||||
ATOM 2408 O O . LYS B . 47 ? 20.025 67.555 26.399 -1.07 0 B
|
||||
ATOM 2409 C CB . LYS B . 47 ? 23.185 66.395 27.547 0.00 0 B
|
||||
ATOM 2415 N N . THR B . 50 ? 18.296 65.229 24.944 -1.09 0 B
|
||||
ATOM 2416 C CA . THR B . 50 ? 17.939 64.959 23.550 0.00 0 B
|
||||
ATOM 2417 C C . THR B . 50 ? 16.678 64.086 23.513 0.00 0 B
|
||||
ATOM 2419 C CB . THR B . 50 ? 19.119 64.285 22.768 0.00 0 B
|
||||
ATOM 2420 O OG1 . THR B . 50 ? 20.319 65.075 22.901 0.00 0 B
|
||||
ATOM 2422 N N . MET B . 51 ? 16.863 62.759 23.520 0.00 0 B
|
||||
ATOM 2423 C CA . MET B . 51 ? 15.754 61.789 23.449 0.00 0 B
|
||||
ATOM 2424 C C . MET B . 51 ? 15.067 61.654 24.804 0.00 0 B
|
||||
ATOM 2426 C CB . MET B . 51 ? 16.251 60.392 23.037 0.00 0 B
|
||||
ATOM 2427 C CG . MET B . 51 ? 17.043 60.298 21.727 0.00 0 B
|
||||
ATOM 2429 C CE . MET B . 51 ? 18.754 58.341 22.855 0.00 0 B
|
||||
ATOM 2430 N N . GLU B . 52 ? 15.858 61.830 25.872 0.00 0 B
|
||||
ATOM 2431 C CA . GLU B . 52 ? 15.458 61.511 27.245 0.00 0 B
|
||||
ATOM 2434 C CB . GLU B . 52 ? 16.705 61.275 28.123 0.00 0 B
|
||||
ATOM 3246 O O . PHE B . 155 ? 20.558 58.316 38.318 -3.21 0 B
|
||||
ATOM 3255 C CA . GLY B . 156 ? 19.014 56.342 37.269 0.00 0 B
|
||||
ATOM 3256 C C . GLY B . 156 ? 20.360 55.778 36.866 0.00 0 B
|
||||
ATOM 3257 O O . GLY B . 156 ? 20.946 56.177 35.838 -1.88 0 B
|
||||
ATOM 3277 C CG . ARG B . 159 ? 21.090 55.179 32.234 0.00 0 B
|
||||
ATOM 3283 C CG . LEU B . 160 ? 24.435 57.411 34.518 0.00 0 B
|
||||
ATOM 3284 C CD1 . LEU B . 160 ? 24.002 58.165 35.776 0.00 0 B
|
||||
ATOM 3285 C CD2 . LEU B . 160 ? 24.855 58.372 33.400 0.00 0 B
|
||||
ATOM 2235 C C ? TYR Bxp 26 ? 25.371 60.782 37.414 0.00 0 253 B
|
||||
ATOM 2236 O O ? TYR Bxp 26 ? 24.234 61.199 37.306 -3.21 0 253 B
|
||||
ATOM 2245 N N ? GLY Bxp 27 ? 26.240 60.831 36.410 0.00 0 254 B
|
||||
ATOM 2246 C CA ? GLY Bxp 27 ? 25.877 61.472 35.144 0.00 0 254 B
|
||||
ATOM 2247 C C ? GLY Bxp 27 ? 25.759 62.991 35.269 0.00 0 254 B
|
||||
ATOM 2249 N N ? GLU Bxp 28 ? 24.796 63.567 34.565 -3.28 0 255 B
|
||||
ATOM 2250 C CA ? GLU Bxp 28 ? 24.666 65.029 34.584 0.00 0 255 B
|
||||
ATOM 2253 C CB ? GLU Bxp 28 ? 23.848 65.518 33.391 0.00 0 255 B
|
||||
ATOM 2254 C CG ? GLU Bxp 28 ? 24.497 65.301 32.044 0.00 0 255 B
|
||||
ATOM 2388 C CE ? LYS Bxp 44 ? 18.651 62.752 36.130 0.00 0 271 B
|
||||
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
|
||||
ATOM 2392 C C ? THR Bxp 45 ? 20.288 67.399 32.978 0.00 0 272 B
|
||||
ATOM 2393 O O ? THR Bxp 45 ? 20.453 66.175 33.081 -0.81 0 272 B
|
||||
ATOM 2398 C CA ? LEU Bxp 46 ? 19.514 67.174 30.716 0.00 0 273 B
|
||||
ATOM 2399 C C ? LEU Bxp 46 ? 20.328 67.801 29.576 0.00 0 273 B
|
||||
ATOM 2402 C CG ? LEU Bxp 46 ? 17.385 66.162 29.440 0.00 0 273 B
|
||||
ATOM 2403 C CD1 ? LEU Bxp 46 ? 17.754 64.717 29.739 0.00 0 273 B
|
||||
ATOM 2405 N N ? LYS Bxp 47 ? 21.180 66.982 28.938 -3.28 0 274 B
|
||||
ATOM 2406 C CA ? LYS Bxp 47 ? 22.042 67.410 27.791 0.00 0 274 B
|
||||
ATOM 2407 C C ? LYS Bxp 47 ? 21.266 67.729 26.471 0.00 0 274 B
|
||||
ATOM 2408 O O ? LYS Bxp 47 ? 20.025 67.555 26.399 -1.07 0 274 B
|
||||
ATOM 2409 C CB ? LYS Bxp 47 ? 23.185 66.395 27.547 0.00 0 274 B
|
||||
ATOM 2415 N N ? THR Bxp 50 ? 18.296 65.229 24.944 -1.09 0 277 B
|
||||
ATOM 2416 C CA ? THR Bxp 50 ? 17.939 64.959 23.550 0.00 0 277 B
|
||||
ATOM 2417 C C ? THR Bxp 50 ? 16.678 64.086 23.513 0.00 0 277 B
|
||||
ATOM 2419 C CB ? THR Bxp 50 ? 19.119 64.285 22.768 0.00 0 277 B
|
||||
ATOM 2420 O OG1 ? THR Bxp 50 ? 20.319 65.075 22.901 0.00 0 277 B
|
||||
ATOM 2422 N N ? MET Bxp 51 ? 16.863 62.759 23.520 0.00 0 278 B
|
||||
ATOM 2423 C CA ? MET Bxp 51 ? 15.754 61.789 23.449 0.00 0 278 B
|
||||
ATOM 2424 C C ? MET Bxp 51 ? 15.067 61.654 24.804 0.00 0 278 B
|
||||
ATOM 2426 C CB ? MET Bxp 51 ? 16.251 60.392 23.037 0.00 0 278 B
|
||||
ATOM 2427 C CG ? MET Bxp 51 ? 17.043 60.298 21.727 0.00 0 278 B
|
||||
ATOM 2429 C CE ? MET Bxp 51 ? 18.754 58.341 22.855 0.00 0 278 B
|
||||
ATOM 2430 N N ? GLU Bxp 52 ? 15.858 61.830 25.872 0.00 0 279 B
|
||||
ATOM 2431 C CA ? GLU Bxp 52 ? 15.458 61.511 27.245 0.00 0 279 B
|
||||
ATOM 2434 C CB ? GLU Bxp 52 ? 16.705 61.275 28.123 0.00 0 279 B
|
||||
ATOM 3246 O O ? PHE Bxp 155 ? 20.558 58.316 38.318 -3.21 0 382 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 3257 O O ? GLY Bxp 156 ? 20.946 56.177 35.838 -1.88 0 383 B
|
||||
ATOM 3277 C CG ? ARG Bxp 159 ? 21.090 55.179 32.234 0.00 0 386 B
|
||||
ATOM 3283 C CG ? LEU Bxp 160 ? 24.435 57.411 34.518 0.00 0 387 B
|
||||
ATOM 3284 C CD1 ? LEU Bxp 160 ? 24.002 58.165 35.776 0.00 0 387 B
|
||||
ATOM 3285 C CD2 ? LEU Bxp 160 ? 24.855 58.372 33.400 0.00 0 387 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 39:
|
||||
6 - Hydrophobicity Score : 47.7143
|
||||
7 - Polarity Score : 3
|
||||
8 - Amino Acid based volume Score : 4.4286
|
||||
9 - Pocket volume (Monte Carlo) : 190.3086
|
||||
9 - Pocket volume (Monte Carlo) : 191.9025
|
||||
10 -Pocket volume (convex hull) : 1.6193
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 10.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,20 +37,21 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3055 C CA . ASN B . 131 ? 1.394 52.314 45.462 0.00 0 B
|
||||
ATOM 3518 C CG2 . ILE B . 191 ? 4.483 46.138 47.305 0.00 0 B
|
||||
ATOM 3060 O OD1 . ASN B . 131 ? -1.347 50.610 46.288 0.00 0 B
|
||||
ATOM 3058 C CB . ASN B . 131 ? -0.030 52.121 44.847 0.00 0 B
|
||||
ATOM 3030 O O . GLU B . 128 ? 1.796 51.137 48.745 -0.40 0 B
|
||||
ATOM 3057 O O . ASN B . 131 ? 2.313 52.477 43.142 -2.55 0 B
|
||||
ATOM 3512 N N . ILE B . 191 ? 6.097 46.243 44.562 0.00 0 B
|
||||
ATOM 3078 C CG1 . ILE B . 133 ? 5.858 49.201 41.938 0.00 0 B
|
||||
ATOM 3516 C CB . ILE B . 191 ? 5.540 47.169 46.814 0.00 0 B
|
||||
ATOM 3065 O O . PHE B . 132 ? 5.571 51.429 45.020 -1.07 0 B
|
||||
ATOM 3056 C C . ASN B . 131 ? 2.500 52.680 44.372 0.00 0 B
|
||||
ATOM 3510 C CB . SER B . 190 ? 5.355 43.862 42.730 0.00 0 B
|
||||
ATOM 3507 C CA . SER B . 190 ? 6.118 45.148 42.359 0.00 0 B
|
||||
ATOM 3498 O O . PHE B . 189 ? 5.828 44.575 39.646 -5.36 0 B
|
||||
ATOM 3080 C CD1 . ILE B . 133 ? 5.253 48.487 40.580 0.00 0 B
|
||||
ATOM 3055 C CA ? ASN Bxp 131 ? 1.394 52.314 45.462 0.00 0 358 B
|
||||
ATOM 3518 C CG2 ? ILE Bxp 191 ? 4.483 46.138 47.305 0.00 0 418 B
|
||||
ATOM 3060 O OD1 ? ASN Bxp 131 ? -1.347 50.610 46.288 0.00 0 358 B
|
||||
ATOM 3058 C CB ? ASN Bxp 131 ? -0.030 52.121 44.847 0.00 0 358 B
|
||||
ATOM 3030 O O ? GLU Bxp 128 ? 1.796 51.137 48.745 -0.40 0 355 B
|
||||
ATOM 3057 O O ? ASN Bxp 131 ? 2.313 52.477 43.142 -2.55 0 358 B
|
||||
ATOM 3512 N N ? ILE Bxp 191 ? 6.097 46.243 44.562 0.00 0 418 B
|
||||
ATOM 3078 C CG1 ? ILE Bxp 133 ? 5.858 49.201 41.938 0.00 0 360 B
|
||||
ATOM 3516 C CB ? ILE Bxp 191 ? 5.540 47.169 46.814 0.00 0 418 B
|
||||
ATOM 3065 O O ? PHE Bxp 132 ? 5.571 51.429 45.020 -1.07 0 359 B
|
||||
ATOM 3056 C C ? ASN Bxp 131 ? 2.500 52.680 44.372 0.00 0 358 B
|
||||
ATOM 3510 C CB ? SER Bxp 190 ? 5.355 43.862 42.730 0.00 0 417 B
|
||||
ATOM 3507 C CA ? SER Bxp 190 ? 6.118 45.148 42.359 0.00 0 417 B
|
||||
ATOM 3498 O O ? PHE Bxp 189 ? 5.828 44.575 39.646 -5.36 0 416 B
|
||||
ATOM 3080 C CD1 ? ILE Bxp 133 ? 5.253 48.487 40.580 0.00 0 360 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,33 +15,34 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3022 O O . LEU B . 127 ? 4.304 53.283 47.643 0.00 0 B
|
||||
ATOM 3028 C CA . GLU B . 128 ? 4.135 51.027 49.254 0.00 0 B
|
||||
ATOM 3029 C C . GLU B . 128 ? 2.691 51.548 49.459 0.00 0 B
|
||||
ATOM 3030 O O . GLU B . 128 ? 1.796 51.137 48.745 -0.40 0 B
|
||||
ATOM 3054 N N . ASN B . 131 ? 1.380 53.232 46.610 0.00 0 B
|
||||
ATOM 3055 C CA . ASN B . 131 ? 1.394 52.314 45.462 0.00 0 B
|
||||
ATOM 3056 C C . ASN B . 131 ? 2.500 52.680 44.372 0.00 0 B
|
||||
ATOM 3057 O O . ASN B . 131 ? 2.313 52.477 43.142 -2.55 0 B
|
||||
ATOM 3058 C CB . ASN B . 131 ? -0.030 52.121 44.847 0.00 0 B
|
||||
ATOM 3059 C CG . ASN B . 131 ? -1.154 51.772 45.905 0.00 0 B
|
||||
ATOM 3060 O OD1 . ASN B . 131 ? -1.347 50.610 46.288 0.00 0 B
|
||||
ATOM 3062 N N . PHE B . 132 ? 3.633 53.221 44.835 0.00 0 B
|
||||
ATOM 3064 C C . PHE B . 132 ? 5.692 52.185 44.064 0.00 0 B
|
||||
ATOM 3065 O O . PHE B . 132 ? 5.571 51.429 45.020 -1.07 0 B
|
||||
ATOM 3078 C CG1 . ILE B . 133 ? 5.858 49.201 41.938 0.00 0 B
|
||||
ATOM 3080 C CD1 . ILE B . 133 ? 5.253 48.487 40.580 0.00 0 B
|
||||
ATOM 3497 C C . PHE B . 189 ? 6.970 44.606 40.112 0.00 0 B
|
||||
ATOM 3498 O O . PHE B . 189 ? 5.828 44.575 39.646 -5.36 0 B
|
||||
ATOM 3506 N N . SER B . 190 ? 7.197 44.865 41.403 0.00 0 B
|
||||
ATOM 3507 C CA . SER B . 190 ? 6.118 45.148 42.359 0.00 0 B
|
||||
ATOM 3508 C C . SER B . 190 ? 6.830 45.692 43.597 0.00 0 B
|
||||
ATOM 3510 C CB . SER B . 190 ? 5.355 43.862 42.730 0.00 0 B
|
||||
ATOM 3512 N N . ILE B . 191 ? 6.097 46.243 44.562 0.00 0 B
|
||||
ATOM 3513 C CA . ILE B . 191 ? 6.638 46.537 45.865 0.00 0 B
|
||||
ATOM 3516 C CB . ILE B . 191 ? 5.540 47.169 46.814 0.00 0 B
|
||||
ATOM 3517 C CG1 . ILE B . 191 ? 6.172 47.952 47.969 0.00 0 B
|
||||
ATOM 3518 C CG2 . ILE B . 191 ? 4.483 46.138 47.305 0.00 0 B
|
||||
ATOM 3519 C CD1 . ILE B . 191 ? 6.861 49.339 47.476 0.00 0 B
|
||||
ATOM 3022 O O ? LEU Bxp 127 ? 4.304 53.283 47.643 0.00 0 354 B
|
||||
ATOM 3028 C CA ? GLU Bxp 128 ? 4.135 51.027 49.254 0.00 0 355 B
|
||||
ATOM 3029 C C ? GLU Bxp 128 ? 2.691 51.548 49.459 0.00 0 355 B
|
||||
ATOM 3030 O O ? GLU Bxp 128 ? 1.796 51.137 48.745 -0.40 0 355 B
|
||||
ATOM 3054 N N ? ASN Bxp 131 ? 1.380 53.232 46.610 0.00 0 358 B
|
||||
ATOM 3055 C CA ? ASN Bxp 131 ? 1.394 52.314 45.462 0.00 0 358 B
|
||||
ATOM 3056 C C ? ASN Bxp 131 ? 2.500 52.680 44.372 0.00 0 358 B
|
||||
ATOM 3057 O O ? ASN Bxp 131 ? 2.313 52.477 43.142 -2.55 0 358 B
|
||||
ATOM 3058 C CB ? ASN Bxp 131 ? -0.030 52.121 44.847 0.00 0 358 B
|
||||
ATOM 3059 C CG ? ASN Bxp 131 ? -1.154 51.772 45.905 0.00 0 358 B
|
||||
ATOM 3060 O OD1 ? ASN Bxp 131 ? -1.347 50.610 46.288 0.00 0 358 B
|
||||
ATOM 3062 N N ? PHE Bxp 132 ? 3.633 53.221 44.835 0.00 0 359 B
|
||||
ATOM 3064 C C ? PHE Bxp 132 ? 5.692 52.185 44.064 0.00 0 359 B
|
||||
ATOM 3065 O O ? PHE Bxp 132 ? 5.571 51.429 45.020 -1.07 0 359 B
|
||||
ATOM 3078 C CG1 ? ILE Bxp 133 ? 5.858 49.201 41.938 0.00 0 360 B
|
||||
ATOM 3080 C CD1 ? ILE Bxp 133 ? 5.253 48.487 40.580 0.00 0 360 B
|
||||
ATOM 3497 C C ? PHE Bxp 189 ? 6.970 44.606 40.112 0.00 0 416 B
|
||||
ATOM 3498 O O ? PHE Bxp 189 ? 5.828 44.575 39.646 -5.36 0 416 B
|
||||
ATOM 3506 N N ? SER Bxp 190 ? 7.197 44.865 41.403 0.00 0 417 B
|
||||
ATOM 3507 C CA ? SER Bxp 190 ? 6.118 45.148 42.359 0.00 0 417 B
|
||||
ATOM 3508 C C ? SER Bxp 190 ? 6.830 45.692 43.597 0.00 0 417 B
|
||||
ATOM 3510 C CB ? SER Bxp 190 ? 5.355 43.862 42.730 0.00 0 417 B
|
||||
ATOM 3512 N N ? ILE Bxp 191 ? 6.097 46.243 44.562 0.00 0 418 B
|
||||
ATOM 3513 C CA ? ILE Bxp 191 ? 6.638 46.537 45.865 0.00 0 418 B
|
||||
ATOM 3516 C CB ? ILE Bxp 191 ? 5.540 47.169 46.814 0.00 0 418 B
|
||||
ATOM 3517 C CG1 ? ILE Bxp 191 ? 6.172 47.952 47.969 0.00 0 418 B
|
||||
ATOM 3518 C CG2 ? ILE Bxp 191 ? 4.483 46.138 47.305 0.00 0 418 B
|
||||
ATOM 3519 C CD1 ? ILE Bxp 191 ? 6.861 49.339 47.476 0.00 0 418 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 3:
|
||||
6 - Hydrophobicity Score : 45.0556
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 4.2778
|
||||
9 - Pocket volume (Monte Carlo) : 470.8690
|
||||
9 - Pocket volume (Monte Carlo) : 478.4703
|
||||
10 -Pocket volume (convex hull) : 85.2146
|
||||
11 - Charge Score : -2
|
||||
12 - Local hydrophobic density Score : 50.1000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,47 +37,48 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 291 C CD . LYS A . 44 ? 15.360 12.719 23.545 0.00 0 A
|
||||
ATOM 1152 C CD2 . PHE A . 155 ? 17.965 16.105 17.622 0.00 0 A
|
||||
ATOM 1140 O O . ASP A . 154 ? 14.624 17.507 19.553 -1.07 0 A
|
||||
ATOM 1146 C CA . PHE A . 155 ? 17.270 17.690 20.146 0.00 0 A
|
||||
ATOM 400 O OE2 . GLU A . 59 ? 12.114 15.014 21.842 -1.07 0 A
|
||||
ATOM 115 C CD2 . LEU A . 21 ? 23.833 8.296 15.998 0.00 0 A
|
||||
ATOM 1062 C CD2 . LEU A . 143 ? 20.456 14.781 12.716 0.00 0 A
|
||||
ATOM 633 C CE1 . PHE A . 90 ? 23.219 7.620 12.523 0.00 0 A
|
||||
ATOM 114 C CD1 . LEU A . 21 ? 21.873 9.215 17.198 0.00 0 A
|
||||
ATOM 1136 C CB . ALA A . 153 ? 15.518 17.175 14.468 0.00 0 A
|
||||
ATOM 495 C CG1 . VAL A . 72 ? 13.165 14.244 14.057 0.00 0 A
|
||||
ATOM 1137 N N . ASP A . 154 ? 14.471 18.582 16.816 0.00 0 A
|
||||
ATOM 1154 C CE2 . PHE A . 155 ? 18.010 15.799 16.255 0.00 0 A
|
||||
ATOM 1061 C CD1 . LEU A . 143 ? 18.015 14.074 12.608 0.00 0 A
|
||||
ATOM 277 C CB . ALA A . 42 ? 18.427 8.356 16.648 0.00 0 A
|
||||
ATOM 289 C CB . LYS A . 44 ? 15.797 10.372 22.745 0.00 0 A
|
||||
ATOM 599 C CG2 . ILE A . 86 ? 11.085 9.599 20.540 0.00 0 A
|
||||
ATOM 167 C CG1 . VAL A . 29 ? 19.966 10.181 20.110 0.00 0 A
|
||||
ATOM 285 N N . LYS A . 44 ? 16.361 8.149 21.868 0.00 0 A
|
||||
ATOM 142 C CG . TYR A . 26 ? 22.920 14.495 19.114 0.00 0 A
|
||||
ATOM 141 C CB . TYR A . 26 ? 22.492 14.042 20.472 0.00 0 A
|
||||
ATOM 639 O O . MET A . 91 ? 22.317 10.826 9.705 0.00 0 A
|
||||
ATOM 664 C CA . GLY A . 94 ? 24.159 13.940 10.732 0.00 0 A
|
||||
ATOM 636 N N . MET A . 91 ? 19.652 9.668 10.399 0.00 0 A
|
||||
ATOM 619 O O . GLU A . 89 ? 16.473 8.836 12.965 0.00 0 A
|
||||
ATOM 614 O OG1 . THR A . 88 ? 14.889 9.816 15.321 0.00 0 A
|
||||
ATOM 496 C CG2 . VAL A . 72 ? 14.534 12.825 12.627 0.00 0 A
|
||||
ATOM 276 O O . ALA A . 42 ? 16.055 6.718 17.984 0.00 0 A
|
||||
ATOM 596 O O . ILE A . 86 ? 13.924 7.488 20.783 0.00 0 A
|
||||
ATOM 168 C CG2 . VAL A . 29 ? 19.367 11.656 22.003 0.00 0 A
|
||||
ATOM 1148 O O . PHE A . 155 ? 18.053 17.370 22.341 -5.36 0 A
|
||||
ATOM 143 C CD1 . TYR A . 26 ? 23.817 13.724 18.368 0.00 0 A
|
||||
ATOM 631 C CD1 . PHE A . 90 ? 21.864 7.388 12.762 0.00 0 A
|
||||
ATOM 144 C CD2 . TYR A . 26 ? 22.432 15.684 18.553 0.00 0 A
|
||||
ATOM 1149 C CB . PHE A . 155 ? 18.696 17.470 19.592 0.00 0 A
|
||||
ATOM 615 C CG2 . THR A . 88 ? 12.570 10.243 16.121 0.00 0 A
|
||||
ATOM 424 S SD . MET A . 63 ? 9.944 12.949 18.625 0.00 0 A
|
||||
ATOM 147 C CZ . TYR A . 26 ? 23.727 15.310 16.576 0.00 0 A
|
||||
ATOM 146 C CE2 . TYR A . 26 ? 22.849 16.098 17.286 0.00 0 A
|
||||
ATOM 626 C CA . PHE A . 90 ? 18.655 7.862 11.634 0.00 0 A
|
||||
ATOM 145 C CE1 . TYR A . 26 ? 24.215 14.118 17.108 0.00 0 A
|
||||
ATOM 148 O OH . TYR A . 26 ? 24.138 15.654 15.314 0.00 0 A
|
||||
ATOM 291 C CD ? LYS Axp 44 ? 15.360 12.719 23.545 0.00 0 271 A
|
||||
ATOM 1152 C CD2 ? PHE Axp 155 ? 17.965 16.105 17.622 0.00 0 382 A
|
||||
ATOM 1140 O O ? ASP Axp 154 ? 14.624 17.507 19.553 -1.07 0 381 A
|
||||
ATOM 1146 C CA ? PHE Axp 155 ? 17.270 17.690 20.146 0.00 0 382 A
|
||||
ATOM 400 O OE2 ? GLU Axp 59 ? 12.114 15.014 21.842 -1.07 0 286 A
|
||||
ATOM 115 C CD2 ? LEU Axp 21 ? 23.833 8.296 15.998 0.00 0 248 A
|
||||
ATOM 1062 C CD2 ? LEU Axp 143 ? 20.456 14.781 12.716 0.00 0 370 A
|
||||
ATOM 633 C CE1 ? PHE Axp 90 ? 23.219 7.620 12.523 0.00 0 317 A
|
||||
ATOM 114 C CD1 ? LEU Axp 21 ? 21.873 9.215 17.198 0.00 0 248 A
|
||||
ATOM 1136 C CB ? ALA Axp 153 ? 15.518 17.175 14.468 0.00 0 380 A
|
||||
ATOM 495 C CG1 ? VAL Axp 72 ? 13.165 14.244 14.057 0.00 0 299 A
|
||||
ATOM 1137 N N ? ASP Axp 154 ? 14.471 18.582 16.816 0.00 0 381 A
|
||||
ATOM 1154 C CE2 ? PHE Axp 155 ? 18.010 15.799 16.255 0.00 0 382 A
|
||||
ATOM 1061 C CD1 ? LEU Axp 143 ? 18.015 14.074 12.608 0.00 0 370 A
|
||||
ATOM 277 C CB ? ALA Axp 42 ? 18.427 8.356 16.648 0.00 0 269 A
|
||||
ATOM 289 C CB ? LYS Axp 44 ? 15.797 10.372 22.745 0.00 0 271 A
|
||||
ATOM 599 C CG2 ? ILE Axp 86 ? 11.085 9.599 20.540 0.00 0 313 A
|
||||
ATOM 167 C CG1 ? VAL Axp 29 ? 19.966 10.181 20.110 0.00 0 256 A
|
||||
ATOM 285 N N ? LYS Axp 44 ? 16.361 8.149 21.868 0.00 0 271 A
|
||||
ATOM 142 C CG ? TYR Axp 26 ? 22.920 14.495 19.114 0.00 0 253 A
|
||||
ATOM 141 C CB ? TYR Axp 26 ? 22.492 14.042 20.472 0.00 0 253 A
|
||||
ATOM 639 O O ? MET Axp 91 ? 22.317 10.826 9.705 0.00 0 318 A
|
||||
ATOM 664 C CA ? GLY Axp 94 ? 24.159 13.940 10.732 0.00 0 321 A
|
||||
ATOM 636 N N ? MET Axp 91 ? 19.652 9.668 10.399 0.00 0 318 A
|
||||
ATOM 619 O O ? GLU Axp 89 ? 16.473 8.836 12.965 0.00 0 316 A
|
||||
ATOM 614 O OG1 ? THR Axp 88 ? 14.889 9.816 15.321 0.00 0 315 A
|
||||
ATOM 496 C CG2 ? VAL Axp 72 ? 14.534 12.825 12.627 0.00 0 299 A
|
||||
ATOM 276 O O ? ALA Axp 42 ? 16.055 6.718 17.984 0.00 0 269 A
|
||||
ATOM 596 O O ? ILE Axp 86 ? 13.924 7.488 20.783 0.00 0 313 A
|
||||
ATOM 168 C CG2 ? VAL Axp 29 ? 19.367 11.656 22.003 0.00 0 256 A
|
||||
ATOM 1148 O O ? PHE Axp 155 ? 18.053 17.370 22.341 -5.36 0 382 A
|
||||
ATOM 143 C CD1 ? TYR Axp 26 ? 23.817 13.724 18.368 0.00 0 253 A
|
||||
ATOM 631 C CD1 ? PHE Axp 90 ? 21.864 7.388 12.762 0.00 0 317 A
|
||||
ATOM 144 C CD2 ? TYR Axp 26 ? 22.432 15.684 18.553 0.00 0 253 A
|
||||
ATOM 1149 C CB ? PHE Axp 155 ? 18.696 17.470 19.592 0.00 0 382 A
|
||||
ATOM 615 C CG2 ? THR Axp 88 ? 12.570 10.243 16.121 0.00 0 315 A
|
||||
ATOM 424 S SD ? MET Axp 63 ? 9.944 12.949 18.625 0.00 0 290 A
|
||||
ATOM 147 C CZ ? TYR Axp 26 ? 23.727 15.310 16.576 0.00 0 253 A
|
||||
ATOM 146 C CE2 ? TYR Axp 26 ? 22.849 16.098 17.286 0.00 0 253 A
|
||||
ATOM 626 C CA ? PHE Axp 90 ? 18.655 7.862 11.634 0.00 0 317 A
|
||||
ATOM 145 C CE1 ? TYR Axp 26 ? 24.215 14.118 17.108 0.00 0 253 A
|
||||
ATOM 148 O OH ? TYR Axp 26 ? 24.138 15.654 15.314 0.00 0 253 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,90 +15,91 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 112 C CB . LEU A . 21 ? 24.055 9.763 18.043 0.00 0 A
|
||||
ATOM 113 C CG . LEU A . 21 ? 23.240 8.692 17.348 0.00 0 A
|
||||
ATOM 114 C CD1 . LEU A . 21 ? 21.873 9.215 17.198 0.00 0 A
|
||||
ATOM 115 C CD2 . LEU A . 21 ? 23.833 8.296 15.998 0.00 0 A
|
||||
ATOM 141 C CB . TYR A . 26 ? 22.492 14.042 20.472 0.00 0 A
|
||||
ATOM 142 C CG . TYR A . 26 ? 22.920 14.495 19.114 0.00 0 A
|
||||
ATOM 143 C CD1 . TYR A . 26 ? 23.817 13.724 18.368 0.00 0 A
|
||||
ATOM 144 C CD2 . TYR A . 26 ? 22.432 15.684 18.553 0.00 0 A
|
||||
ATOM 145 C CE1 . TYR A . 26 ? 24.215 14.118 17.108 0.00 0 A
|
||||
ATOM 146 C CE2 . TYR A . 26 ? 22.849 16.098 17.286 0.00 0 A
|
||||
ATOM 147 C CZ . TYR A . 26 ? 23.727 15.310 16.576 0.00 0 A
|
||||
ATOM 148 O OH . TYR A . 26 ? 24.138 15.654 15.314 0.00 0 A
|
||||
ATOM 166 C CB . VAL A . 29 ? 20.398 10.704 21.467 0.00 0 A
|
||||
ATOM 167 C CG1 . VAL A . 29 ? 19.966 10.181 20.110 0.00 0 A
|
||||
ATOM 168 C CG2 . VAL A . 29 ? 19.367 11.656 22.003 0.00 0 A
|
||||
ATOM 274 C CA . ALA A . 42 ? 18.252 6.875 17.017 0.00 0 A
|
||||
ATOM 275 C C . ALA A . 42 ? 17.278 6.695 18.166 0.00 0 A
|
||||
ATOM 276 O O . ALA A . 42 ? 16.055 6.718 17.984 0.00 0 A
|
||||
ATOM 277 C CB . ALA A . 42 ? 18.427 8.356 16.648 0.00 0 A
|
||||
ATOM 278 N N . VAL A . 43 ? 17.813 6.508 19.358 0.00 0 A
|
||||
ATOM 279 C CA . VAL A . 43 ? 16.960 6.261 20.500 0.00 0 A
|
||||
ATOM 280 C C . VAL A . 43 ? 17.285 7.240 21.606 0.00 0 A
|
||||
ATOM 285 N N . LYS A . 44 ? 16.361 8.149 21.868 0.00 0 A
|
||||
ATOM 286 C CA . LYS A . 44 ? 16.520 9.043 22.990 0.00 0 A
|
||||
ATOM 289 C CB . LYS A . 44 ? 15.797 10.372 22.745 0.00 0 A
|
||||
ATOM 290 C CG . LYS A . 44 ? 16.202 11.480 23.715 0.00 0 A
|
||||
ATOM 291 C CD . LYS A . 44 ? 15.360 12.719 23.545 0.00 0 A
|
||||
ATOM 292 C CE . LYS A . 44 ? 15.812 13.774 24.522 0.00 0 A
|
||||
ATOM 293 N NZ . LYS A . 44 ? 14.875 14.916 24.640 -1.51 0 A
|
||||
ATOM 398 C CD . GLU A . 59 ? 11.441 15.015 22.886 0.00 0 A
|
||||
ATOM 400 O OE2 . GLU A . 59 ? 12.114 15.014 21.842 -1.07 0 A
|
||||
ATOM 424 S SD . MET A . 63 ? 9.944 12.949 18.625 0.00 0 A
|
||||
ATOM 425 C CE . MET A . 63 ? 9.782 13.413 20.304 0.00 0 A
|
||||
ATOM 494 C CB . VAL A . 72 ? 13.664 14.044 12.680 0.00 0 A
|
||||
ATOM 495 C CG1 . VAL A . 72 ? 13.165 14.244 14.057 0.00 0 A
|
||||
ATOM 496 C CG2 . VAL A . 72 ? 14.534 12.825 12.627 0.00 0 A
|
||||
ATOM 595 C C . ILE A . 86 ? 12.705 7.285 20.707 0.00 0 A
|
||||
ATOM 596 O O . ILE A . 86 ? 13.924 7.488 20.783 0.00 0 A
|
||||
ATOM 597 C CB . ILE A . 86 ? 11.520 9.110 21.913 0.00 0 A
|
||||
ATOM 599 C CG2 . ILE A . 86 ? 11.085 9.599 20.540 0.00 0 A
|
||||
ATOM 600 C CD1 . ILE A . 86 ? 10.312 10.938 23.169 0.00 0 A
|
||||
ATOM 601 N N . ILE A . 87 ? 12.096 6.808 19.622 0.00 0 A
|
||||
ATOM 609 N N . THR A . 88 ? 13.500 7.406 16.518 0.00 0 A
|
||||
ATOM 613 C CB . THR A . 88 ? 13.498 9.509 15.116 0.00 0 A
|
||||
ATOM 614 O OG1 . THR A . 88 ? 14.889 9.816 15.321 0.00 0 A
|
||||
ATOM 615 C CG2 . THR A . 88 ? 12.570 10.243 16.121 0.00 0 A
|
||||
ATOM 618 C C . GLU A . 89 ? 16.298 7.964 12.091 0.00 0 A
|
||||
ATOM 619 O O . GLU A . 89 ? 16.473 8.836 12.965 0.00 0 A
|
||||
ATOM 625 N N . PHE A . 90 ? 17.295 7.449 11.399 0.00 0 A
|
||||
ATOM 626 C CA . PHE A . 90 ? 18.655 7.862 11.634 0.00 0 A
|
||||
ATOM 627 C C . PHE A . 90 ? 19.062 8.474 10.325 0.00 0 A
|
||||
ATOM 629 C CB . PHE A . 90 ? 19.551 6.670 11.999 0.00 0 A
|
||||
ATOM 630 C CG . PHE A . 90 ? 21.036 6.909 11.749 0.00 0 A
|
||||
ATOM 631 C CD1 . PHE A . 90 ? 21.864 7.388 12.762 0.00 0 A
|
||||
ATOM 633 C CE1 . PHE A . 90 ? 23.219 7.620 12.523 0.00 0 A
|
||||
ATOM 635 C CZ . PHE A . 90 ? 23.754 7.359 11.279 0.00 0 A
|
||||
ATOM 636 N N . MET A . 91 ? 19.652 9.668 10.399 0.00 0 A
|
||||
ATOM 637 C CA . MET A . 91 ? 20.028 10.404 9.180 0.00 0 A
|
||||
ATOM 638 C C . MET A . 91 ? 21.520 10.344 8.900 0.00 0 A
|
||||
ATOM 639 O O . MET A . 91 ? 22.317 10.826 9.705 0.00 0 A
|
||||
ATOM 640 C CB . MET A . 91 ? 19.450 11.818 9.212 0.00 0 A
|
||||
ATOM 663 N N . GLY A . 94 ? 24.175 13.288 9.414 0.00 0 A
|
||||
ATOM 664 C CA . GLY A . 94 ? 24.159 13.940 10.732 0.00 0 A
|
||||
ATOM 665 C C . GLY A . 94 ? 23.592 15.331 10.711 0.00 0 A
|
||||
ATOM 667 N N . ASN A . 95 ? 23.996 16.143 11.694 0.00 0 A
|
||||
ATOM 1060 C CG . LEU A . 143 ? 19.098 15.122 12.103 0.00 0 A
|
||||
ATOM 1061 C CD1 . LEU A . 143 ? 18.015 14.074 12.608 0.00 0 A
|
||||
ATOM 1062 C CD2 . LEU A . 143 ? 20.456 14.781 12.716 0.00 0 A
|
||||
ATOM 1133 C CA . ALA A . 153 ? 14.382 18.205 14.396 0.00 0 A
|
||||
ATOM 1134 C C . ALA A . 153 ? 14.369 19.128 15.617 0.00 0 A
|
||||
ATOM 1136 C CB . ALA A . 153 ? 15.518 17.175 14.468 0.00 0 A
|
||||
ATOM 1137 N N . ASP A . 154 ? 14.471 18.582 16.816 0.00 0 A
|
||||
ATOM 1138 C CA . ASP A . 154 ? 14.609 19.369 18.029 0.00 0 A
|
||||
ATOM 1139 C C . ASP A . 154 ? 15.263 18.428 19.031 0.00 0 A
|
||||
ATOM 1140 O O . ASP A . 154 ? 14.624 17.507 19.553 -1.07 0 A
|
||||
ATOM 1145 N N . PHE A . 155 ? 16.530 18.658 19.336 0.00 0 A
|
||||
ATOM 1146 C CA . PHE A . 155 ? 17.270 17.690 20.146 0.00 0 A
|
||||
ATOM 1147 C C . PHE A . 155 ? 17.363 18.077 21.601 0.00 0 A
|
||||
ATOM 1148 O O . PHE A . 155 ? 18.053 17.370 22.341 -5.36 0 A
|
||||
ATOM 1149 C CB . PHE A . 155 ? 18.696 17.470 19.592 0.00 0 A
|
||||
ATOM 1150 C CG . PHE A . 155 ? 18.744 17.135 18.146 0.00 0 A
|
||||
ATOM 1152 C CD2 . PHE A . 155 ? 17.965 16.105 17.622 0.00 0 A
|
||||
ATOM 1153 C CE1 . PHE A . 155 ? 19.580 17.580 15.898 0.00 0 A
|
||||
ATOM 1154 C CE2 . PHE A . 155 ? 18.010 15.799 16.255 0.00 0 A
|
||||
ATOM 1155 C CZ . PHE A . 155 ? 18.817 16.558 15.384 0.00 0 A
|
||||
ATOM 112 C CB ? LEU Axp 21 ? 24.055 9.763 18.043 0.00 0 248 A
|
||||
ATOM 113 C CG ? LEU Axp 21 ? 23.240 8.692 17.348 0.00 0 248 A
|
||||
ATOM 114 C CD1 ? LEU Axp 21 ? 21.873 9.215 17.198 0.00 0 248 A
|
||||
ATOM 115 C CD2 ? LEU Axp 21 ? 23.833 8.296 15.998 0.00 0 248 A
|
||||
ATOM 141 C CB ? TYR Axp 26 ? 22.492 14.042 20.472 0.00 0 253 A
|
||||
ATOM 142 C CG ? TYR Axp 26 ? 22.920 14.495 19.114 0.00 0 253 A
|
||||
ATOM 143 C CD1 ? TYR Axp 26 ? 23.817 13.724 18.368 0.00 0 253 A
|
||||
ATOM 144 C CD2 ? TYR Axp 26 ? 22.432 15.684 18.553 0.00 0 253 A
|
||||
ATOM 145 C CE1 ? TYR Axp 26 ? 24.215 14.118 17.108 0.00 0 253 A
|
||||
ATOM 146 C CE2 ? TYR Axp 26 ? 22.849 16.098 17.286 0.00 0 253 A
|
||||
ATOM 147 C CZ ? TYR Axp 26 ? 23.727 15.310 16.576 0.00 0 253 A
|
||||
ATOM 148 O OH ? TYR Axp 26 ? 24.138 15.654 15.314 0.00 0 253 A
|
||||
ATOM 166 C CB ? VAL Axp 29 ? 20.398 10.704 21.467 0.00 0 256 A
|
||||
ATOM 167 C CG1 ? VAL Axp 29 ? 19.966 10.181 20.110 0.00 0 256 A
|
||||
ATOM 168 C CG2 ? VAL Axp 29 ? 19.367 11.656 22.003 0.00 0 256 A
|
||||
ATOM 274 C CA ? ALA Axp 42 ? 18.252 6.875 17.017 0.00 0 269 A
|
||||
ATOM 275 C C ? ALA Axp 42 ? 17.278 6.695 18.166 0.00 0 269 A
|
||||
ATOM 276 O O ? ALA Axp 42 ? 16.055 6.718 17.984 0.00 0 269 A
|
||||
ATOM 277 C CB ? ALA Axp 42 ? 18.427 8.356 16.648 0.00 0 269 A
|
||||
ATOM 278 N N ? VAL Axp 43 ? 17.813 6.508 19.358 0.00 0 270 A
|
||||
ATOM 279 C CA ? VAL Axp 43 ? 16.960 6.261 20.500 0.00 0 270 A
|
||||
ATOM 280 C C ? VAL Axp 43 ? 17.285 7.240 21.606 0.00 0 270 A
|
||||
ATOM 285 N N ? LYS Axp 44 ? 16.361 8.149 21.868 0.00 0 271 A
|
||||
ATOM 286 C CA ? LYS Axp 44 ? 16.520 9.043 22.990 0.00 0 271 A
|
||||
ATOM 289 C CB ? LYS Axp 44 ? 15.797 10.372 22.745 0.00 0 271 A
|
||||
ATOM 290 C CG ? LYS Axp 44 ? 16.202 11.480 23.715 0.00 0 271 A
|
||||
ATOM 291 C CD ? LYS Axp 44 ? 15.360 12.719 23.545 0.00 0 271 A
|
||||
ATOM 292 C CE ? LYS Axp 44 ? 15.812 13.774 24.522 0.00 0 271 A
|
||||
ATOM 293 N NZ ? LYS Axp 44 ? 14.875 14.916 24.640 -1.51 0 271 A
|
||||
ATOM 398 C CD ? GLU Axp 59 ? 11.441 15.015 22.886 0.00 0 286 A
|
||||
ATOM 400 O OE2 ? GLU Axp 59 ? 12.114 15.014 21.842 -1.07 0 286 A
|
||||
ATOM 424 S SD ? MET Axp 63 ? 9.944 12.949 18.625 0.00 0 290 A
|
||||
ATOM 425 C CE ? MET Axp 63 ? 9.782 13.413 20.304 0.00 0 290 A
|
||||
ATOM 494 C CB ? VAL Axp 72 ? 13.664 14.044 12.680 0.00 0 299 A
|
||||
ATOM 495 C CG1 ? VAL Axp 72 ? 13.165 14.244 14.057 0.00 0 299 A
|
||||
ATOM 496 C CG2 ? VAL Axp 72 ? 14.534 12.825 12.627 0.00 0 299 A
|
||||
ATOM 595 C C ? ILE Axp 86 ? 12.705 7.285 20.707 0.00 0 313 A
|
||||
ATOM 596 O O ? ILE Axp 86 ? 13.924 7.488 20.783 0.00 0 313 A
|
||||
ATOM 597 C CB ? ILE Axp 86 ? 11.520 9.110 21.913 0.00 0 313 A
|
||||
ATOM 599 C CG2 ? ILE Axp 86 ? 11.085 9.599 20.540 0.00 0 313 A
|
||||
ATOM 600 C CD1 ? ILE Axp 86 ? 10.312 10.938 23.169 0.00 0 313 A
|
||||
ATOM 601 N N ? ILE Axp 87 ? 12.096 6.808 19.622 0.00 0 314 A
|
||||
ATOM 609 N N ? THR Axp 88 ? 13.500 7.406 16.518 0.00 0 315 A
|
||||
ATOM 613 C CB ? THR Axp 88 ? 13.498 9.509 15.116 0.00 0 315 A
|
||||
ATOM 614 O OG1 ? THR Axp 88 ? 14.889 9.816 15.321 0.00 0 315 A
|
||||
ATOM 615 C CG2 ? THR Axp 88 ? 12.570 10.243 16.121 0.00 0 315 A
|
||||
ATOM 618 C C ? GLU Axp 89 ? 16.298 7.964 12.091 0.00 0 316 A
|
||||
ATOM 619 O O ? GLU Axp 89 ? 16.473 8.836 12.965 0.00 0 316 A
|
||||
ATOM 625 N N ? PHE Axp 90 ? 17.295 7.449 11.399 0.00 0 317 A
|
||||
ATOM 626 C CA ? PHE Axp 90 ? 18.655 7.862 11.634 0.00 0 317 A
|
||||
ATOM 627 C C ? PHE Axp 90 ? 19.062 8.474 10.325 0.00 0 317 A
|
||||
ATOM 629 C CB ? PHE Axp 90 ? 19.551 6.670 11.999 0.00 0 317 A
|
||||
ATOM 630 C CG ? PHE Axp 90 ? 21.036 6.909 11.749 0.00 0 317 A
|
||||
ATOM 631 C CD1 ? PHE Axp 90 ? 21.864 7.388 12.762 0.00 0 317 A
|
||||
ATOM 633 C CE1 ? PHE Axp 90 ? 23.219 7.620 12.523 0.00 0 317 A
|
||||
ATOM 635 C CZ ? PHE Axp 90 ? 23.754 7.359 11.279 0.00 0 317 A
|
||||
ATOM 636 N N ? MET Axp 91 ? 19.652 9.668 10.399 0.00 0 318 A
|
||||
ATOM 637 C CA ? MET Axp 91 ? 20.028 10.404 9.180 0.00 0 318 A
|
||||
ATOM 638 C C ? MET Axp 91 ? 21.520 10.344 8.900 0.00 0 318 A
|
||||
ATOM 639 O O ? MET Axp 91 ? 22.317 10.826 9.705 0.00 0 318 A
|
||||
ATOM 640 C CB ? MET Axp 91 ? 19.450 11.818 9.212 0.00 0 318 A
|
||||
ATOM 663 N N ? GLY Axp 94 ? 24.175 13.288 9.414 0.00 0 321 A
|
||||
ATOM 664 C CA ? GLY Axp 94 ? 24.159 13.940 10.732 0.00 0 321 A
|
||||
ATOM 665 C C ? GLY Axp 94 ? 23.592 15.331 10.711 0.00 0 321 A
|
||||
ATOM 667 N N ? ASN Axp 95 ? 23.996 16.143 11.694 0.00 0 322 A
|
||||
ATOM 1060 C CG ? LEU Axp 143 ? 19.098 15.122 12.103 0.00 0 370 A
|
||||
ATOM 1061 C CD1 ? LEU Axp 143 ? 18.015 14.074 12.608 0.00 0 370 A
|
||||
ATOM 1062 C CD2 ? LEU Axp 143 ? 20.456 14.781 12.716 0.00 0 370 A
|
||||
ATOM 1133 C CA ? ALA Axp 153 ? 14.382 18.205 14.396 0.00 0 380 A
|
||||
ATOM 1134 C C ? ALA Axp 153 ? 14.369 19.128 15.617 0.00 0 380 A
|
||||
ATOM 1136 C CB ? ALA Axp 153 ? 15.518 17.175 14.468 0.00 0 380 A
|
||||
ATOM 1137 N N ? ASP Axp 154 ? 14.471 18.582 16.816 0.00 0 381 A
|
||||
ATOM 1138 C CA ? ASP Axp 154 ? 14.609 19.369 18.029 0.00 0 381 A
|
||||
ATOM 1139 C C ? ASP Axp 154 ? 15.263 18.428 19.031 0.00 0 381 A
|
||||
ATOM 1140 O O ? ASP Axp 154 ? 14.624 17.507 19.553 -1.07 0 381 A
|
||||
ATOM 1145 N N ? PHE Axp 155 ? 16.530 18.658 19.336 0.00 0 382 A
|
||||
ATOM 1146 C CA ? PHE Axp 155 ? 17.270 17.690 20.146 0.00 0 382 A
|
||||
ATOM 1147 C C ? PHE Axp 155 ? 17.363 18.077 21.601 0.00 0 382 A
|
||||
ATOM 1148 O O ? PHE Axp 155 ? 18.053 17.370 22.341 -5.36 0 382 A
|
||||
ATOM 1149 C CB ? PHE Axp 155 ? 18.696 17.470 19.592 0.00 0 382 A
|
||||
ATOM 1150 C CG ? PHE Axp 155 ? 18.744 17.135 18.146 0.00 0 382 A
|
||||
ATOM 1152 C CD2 ? PHE Axp 155 ? 17.965 16.105 17.622 0.00 0 382 A
|
||||
ATOM 1153 C CE1 ? PHE Axp 155 ? 19.580 17.580 15.898 0.00 0 382 A
|
||||
ATOM 1154 C CE2 ? PHE Axp 155 ? 18.010 15.799 16.255 0.00 0 382 A
|
||||
ATOM 1155 C CZ ? PHE Axp 155 ? 18.817 16.558 15.384 0.00 0 382 A
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 40:
|
||||
6 - Hydrophobicity Score : 6.6364
|
||||
7 - Polarity Score : 7
|
||||
8 - Amino Acid based volume Score : 4.3636
|
||||
9 - Pocket volume (Monte Carlo) : 324.9733
|
||||
9 - Pocket volume (Monte Carlo) : 328.6283
|
||||
10 -Pocket volume (convex hull) : 21.7243
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 2.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,23 +37,24 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 997 C CB . ARG A . 135 ? 10.850 26.919 20.881 0.00 0 A
|
||||
ATOM 1173 O OG . SER A . 158 ? 17.408 24.103 25.862 0.00 0 A
|
||||
ATOM 1144 O OD2 . ASP A . 154 ? 12.266 21.130 20.251 0.00 0 A
|
||||
ATOM 1008 C CB . ASP A . 136 ? 15.490 25.673 19.755 0.00 0 A
|
||||
ATOM 1143 O OD1 . ASP A . 154 ? 14.412 20.900 20.316 -3.21 0 A
|
||||
ATOM 1011 O OD2 . ASP A . 136 ? 17.473 24.795 20.573 -3.21 0 A
|
||||
ATOM 996 O O . ARG A . 135 ? 13.454 28.096 20.320 -4.69 0 A
|
||||
ATOM 1009 C CG . ASP A . 136 ? 16.996 25.759 19.996 0.00 0 A
|
||||
ATOM 1225 C CE2 . TYR A . 166 ? 19.835 26.613 22.723 0.00 0 A
|
||||
ATOM 1282 C CE2 . PHE A . 174 ? 14.196 30.378 26.256 0.00 0 A
|
||||
ATOM 1002 N NH1 . ARG A . 135 ? 9.413 28.531 25.244 0.00 0 A
|
||||
ATOM 1407 C CE2 . PHE A . 189 ? 11.966 31.656 22.739 0.00 0 A
|
||||
ATOM 1157 C CA . GLY A . 156 ? 16.836 19.696 23.400 0.00 0 A
|
||||
ATOM 1267 O O . LYS A . 173 ? 17.695 28.402 26.529 -4.29 0 A
|
||||
ATOM 1290 C CD . PRO A . 175 ? 18.295 29.738 22.438 0.00 0 A
|
||||
ATOM 1280 C CD2 . PHE A . 174 ? 15.409 30.643 25.623 0.00 0 A
|
||||
ATOM 999 C CD . ARG A . 135 ? 9.417 27.165 22.794 0.00 0 A
|
||||
ATOM 986 O O . HIS A . 134 ? 10.426 24.693 19.439 0.00 0 A
|
||||
ATOM 997 C CB ? ARG Axp 135 ? 10.850 26.919 20.881 0.00 0 362 A
|
||||
ATOM 1173 O OG ? SER Axp 158 ? 17.408 24.103 25.862 0.00 0 385 A
|
||||
ATOM 1144 O OD2 ? ASP Axp 154 ? 12.266 21.130 20.251 0.00 0 381 A
|
||||
ATOM 1008 C CB ? ASP Axp 136 ? 15.490 25.673 19.755 0.00 0 363 A
|
||||
ATOM 1143 O OD1 ? ASP Axp 154 ? 14.412 20.900 20.316 -3.21 0 381 A
|
||||
ATOM 1011 O OD2 ? ASP Axp 136 ? 17.473 24.795 20.573 -3.21 0 363 A
|
||||
ATOM 996 O O ? ARG Axp 135 ? 13.454 28.096 20.320 -4.69 0 362 A
|
||||
ATOM 1009 C CG ? ASP Axp 136 ? 16.996 25.759 19.996 0.00 0 363 A
|
||||
ATOM 1225 C CE2 ? TYR Axp 166 ? 19.835 26.613 22.723 0.00 0 393 A
|
||||
ATOM 1282 C CE2 ? PHE Axp 174 ? 14.196 30.378 26.256 0.00 0 401 A
|
||||
ATOM 1002 N NH1 ? ARG Axp 135 ? 9.413 28.531 25.244 0.00 0 362 A
|
||||
ATOM 1407 C CE2 ? PHE Axp 189 ? 11.966 31.656 22.739 0.00 0 416 A
|
||||
ATOM 1157 C CA ? GLY Axp 156 ? 16.836 19.696 23.400 0.00 0 383 A
|
||||
ATOM 1267 O O ? LYS Axp 173 ? 17.695 28.402 26.529 -4.29 0 400 A
|
||||
ATOM 1290 C CD ? PRO Axp 175 ? 18.295 29.738 22.438 0.00 0 402 A
|
||||
ATOM 1280 C CD2 ? PHE Axp 174 ? 15.409 30.643 25.623 0.00 0 401 A
|
||||
ATOM 999 C CD ? ARG Axp 135 ? 9.417 27.165 22.794 0.00 0 362 A
|
||||
ATOM 986 O O ? HIS Axp 134 ? 10.426 24.693 19.439 0.00 0 361 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,44 +15,45 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 985 C C . HIS A . 134 ? 10.215 25.450 18.462 0.00 0 A
|
||||
ATOM 986 O O . HIS A . 134 ? 10.426 24.693 19.439 0.00 0 A
|
||||
ATOM 994 C CA . ARG A . 135 ? 11.309 27.407 19.509 0.00 0 A
|
||||
ATOM 995 C C . ARG A . 135 ? 12.856 27.406 19.519 0.00 0 A
|
||||
ATOM 996 O O . ARG A . 135 ? 13.454 28.096 20.320 -4.69 0 A
|
||||
ATOM 997 C CB . ARG A . 135 ? 10.850 26.919 20.881 0.00 0 A
|
||||
ATOM 998 C CG . ARG A . 135 ? 9.488 27.328 21.305 0.00 0 A
|
||||
ATOM 999 C CD . ARG A . 135 ? 9.417 27.165 22.794 0.00 0 A
|
||||
ATOM 1000 N NE . ARG A . 135 ? 8.303 27.928 23.296 0.00 0 A
|
||||
ATOM 1001 C CZ . ARG A . 135 ? 8.312 28.577 24.461 0.00 0 A
|
||||
ATOM 1002 N NH1 . ARG A . 135 ? 9.413 28.531 25.244 0.00 0 A
|
||||
ATOM 1004 N N . ASP A . 136 ? 13.515 26.641 18.666 0.00 0 A
|
||||
ATOM 1005 C CA . ASP A . 136 ? 14.988 26.627 18.681 0.00 0 A
|
||||
ATOM 1008 C CB . ASP A . 136 ? 15.490 25.673 19.755 0.00 0 A
|
||||
ATOM 1009 C CG . ASP A . 136 ? 16.996 25.759 19.996 0.00 0 A
|
||||
ATOM 1010 O OD1 . ASP A . 136 ? 17.712 26.739 19.639 0.00 0 A
|
||||
ATOM 1011 O OD2 . ASP A . 136 ? 17.473 24.795 20.573 -3.21 0 A
|
||||
ATOM 1142 C CG . ASP A . 154 ? 13.312 20.654 19.796 0.00 0 A
|
||||
ATOM 1143 O OD1 . ASP A . 154 ? 14.412 20.900 20.316 -3.21 0 A
|
||||
ATOM 1144 O OD2 . ASP A . 154 ? 12.266 21.130 20.251 0.00 0 A
|
||||
ATOM 1156 N N . GLY A . 156 ? 16.756 19.212 22.006 0.00 0 A
|
||||
ATOM 1157 C CA . GLY A . 156 ? 16.836 19.696 23.400 0.00 0 A
|
||||
ATOM 1158 C C . GLY A . 156 ? 18.242 20.116 23.792 0.00 0 A
|
||||
ATOM 1160 N N . LEU A . 157 ? 18.840 20.972 22.985 0.00 0 A
|
||||
ATOM 1168 N N . SER A . 158 ? 19.659 23.170 24.727 0.00 0 A
|
||||
ATOM 1172 C CB . SER A . 158 ? 18.551 24.447 26.597 0.00 0 A
|
||||
ATOM 1173 O OG . SER A . 158 ? 17.408 24.103 25.862 0.00 0 A
|
||||
ATOM 1223 C CD2 . TYR A . 166 ? 20.443 27.304 23.753 0.00 0 A
|
||||
ATOM 1225 C CE2 . TYR A . 166 ? 19.835 26.613 22.723 0.00 0 A
|
||||
ATOM 1226 C CZ . TYR A . 166 ? 20.532 25.586 22.059 0.00 0 A
|
||||
ATOM 1267 O O . LYS A . 173 ? 17.695 28.402 26.529 -4.29 0 A
|
||||
ATOM 1274 C CA . PHE A . 174 ? 18.362 30.713 25.191 0.00 0 A
|
||||
ATOM 1280 C CD2 . PHE A . 174 ? 15.409 30.643 25.623 0.00 0 A
|
||||
ATOM 1282 C CE2 . PHE A . 174 ? 14.196 30.378 26.256 0.00 0 A
|
||||
ATOM 1289 C CG . PRO A . 175 ? 18.737 29.443 21.033 0.00 0 A
|
||||
ATOM 1290 C CD . PRO A . 175 ? 18.295 29.738 22.438 0.00 0 A
|
||||
ATOM 1405 C CD2 . PHE A . 189 ? 10.703 31.452 22.157 0.00 0 A
|
||||
ATOM 1407 C CE2 . PHE A . 189 ? 11.966 31.656 22.739 0.00 0 A
|
||||
ATOM 1408 C CZ . PHE A . 189 ? 12.053 32.229 24.016 0.00 0 A
|
||||
ATOM 985 C C ? HIS Axp 134 ? 10.215 25.450 18.462 0.00 0 361 A
|
||||
ATOM 986 O O ? HIS Axp 134 ? 10.426 24.693 19.439 0.00 0 361 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 998 C CG ? ARG Axp 135 ? 9.488 27.328 21.305 0.00 0 362 A
|
||||
ATOM 999 C CD ? ARG Axp 135 ? 9.417 27.165 22.794 0.00 0 362 A
|
||||
ATOM 1000 N NE ? ARG Axp 135 ? 8.303 27.928 23.296 0.00 0 362 A
|
||||
ATOM 1001 C CZ ? ARG Axp 135 ? 8.312 28.577 24.461 0.00 0 362 A
|
||||
ATOM 1002 N NH1 ? ARG Axp 135 ? 9.413 28.531 25.244 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 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 1011 O OD2 ? ASP Axp 136 ? 17.473 24.795 20.573 -3.21 0 363 A
|
||||
ATOM 1142 C CG ? ASP Axp 154 ? 13.312 20.654 19.796 0.00 0 381 A
|
||||
ATOM 1143 O OD1 ? ASP Axp 154 ? 14.412 20.900 20.316 -3.21 0 381 A
|
||||
ATOM 1144 O OD2 ? ASP Axp 154 ? 12.266 21.130 20.251 0.00 0 381 A
|
||||
ATOM 1156 N N ? GLY Axp 156 ? 16.756 19.212 22.006 0.00 0 383 A
|
||||
ATOM 1157 C CA ? GLY Axp 156 ? 16.836 19.696 23.400 0.00 0 383 A
|
||||
ATOM 1158 C C ? GLY Axp 156 ? 18.242 20.116 23.792 0.00 0 383 A
|
||||
ATOM 1160 N N ? LEU Axp 157 ? 18.840 20.972 22.985 0.00 0 384 A
|
||||
ATOM 1168 N N ? SER Axp 158 ? 19.659 23.170 24.727 0.00 0 385 A
|
||||
ATOM 1172 C CB ? SER Axp 158 ? 18.551 24.447 26.597 0.00 0 385 A
|
||||
ATOM 1173 O OG ? SER Axp 158 ? 17.408 24.103 25.862 0.00 0 385 A
|
||||
ATOM 1223 C CD2 ? TYR Axp 166 ? 20.443 27.304 23.753 0.00 0 393 A
|
||||
ATOM 1225 C CE2 ? TYR Axp 166 ? 19.835 26.613 22.723 0.00 0 393 A
|
||||
ATOM 1226 C CZ ? TYR Axp 166 ? 20.532 25.586 22.059 0.00 0 393 A
|
||||
ATOM 1267 O O ? LYS Axp 173 ? 17.695 28.402 26.529 -4.29 0 400 A
|
||||
ATOM 1274 C CA ? PHE Axp 174 ? 18.362 30.713 25.191 0.00 0 401 A
|
||||
ATOM 1280 C CD2 ? PHE Axp 174 ? 15.409 30.643 25.623 0.00 0 401 A
|
||||
ATOM 1282 C CE2 ? PHE Axp 174 ? 14.196 30.378 26.256 0.00 0 401 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 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
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 41:
|
||||
6 - Hydrophobicity Score : 34.9091
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 4.5455
|
||||
9 - Pocket volume (Monte Carlo) : 342.9839
|
||||
9 - Pocket volume (Monte Carlo) : 334.1969
|
||||
10 -Pocket volume (convex hull) : 26.2709
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 5.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,28 +37,29 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3468 O O . ALA B . 185 ? 11.091 35.559 32.996 -1.48 0 B
|
||||
ATOM 1283 C CZ . PHE A . 174 ? 13.758 31.239 27.249 0.00 0 A
|
||||
ATOM 1246 N ND1 . HIS A . 169 ? 14.891 34.244 30.609 0.00 0 A
|
||||
ATOM 1263 C CB . ALA A . 172 ? 15.072 29.176 30.433 0.00 0 A
|
||||
ATOM 1386 C CG . ASN A . 187 ? 10.553 36.098 29.143 0.00 0 A
|
||||
ATOM 1385 C CB . ASN A . 187 ? 9.428 35.556 28.277 0.00 0 A
|
||||
ATOM 3479 C CE2 . TYR B . 186 ? 8.057 32.973 34.745 0.00 0 B
|
||||
ATOM 3477 C CD2 . TYR B . 186 ? 7.993 34.321 34.340 0.00 0 B
|
||||
ATOM 1002 N NH1 . ARG A . 135 ? 9.413 28.531 25.244 0.00 0 A
|
||||
ATOM 1406 C CE1 . PHE A . 189 ? 10.863 32.584 24.721 0.00 0 A
|
||||
ATOM 1404 C CD1 . PHE A . 189 ? 9.607 32.353 24.110 0.00 0 A
|
||||
ATOM 1384 O O . ASN A . 187 ? 7.917 34.355 26.156 0.00 0 A
|
||||
ATOM 1243 O O . HIS A . 169 ? 16.336 32.072 31.842 0.00 0 A
|
||||
ATOM 1253 O O . ALA A . 170 ? 14.997 30.833 34.207 -3.35 0 A
|
||||
ATOM 3469 C CB . ALA B . 185 ? 11.719 34.122 35.988 0.00 0 B
|
||||
ATOM 3481 O OH . TYR B . 186 ? 8.084 31.363 36.537 -4.02 0 B
|
||||
ATOM 3767 O OH . TYR B . 222 ? 12.714 31.484 37.996 -5.36 0 B
|
||||
ATOM 3801 O OE2 . GLU B . 226 ? 12.770 27.280 39.032 -3.35 0 B
|
||||
ATOM 3800 O OE1 . GLU B . 226 ? 14.870 27.408 38.360 -0.81 0 B
|
||||
ATOM 1248 C CE1 . HIS A . 169 ? 14.000 35.208 30.775 0.00 0 A
|
||||
ATOM 1281 C CE1 . PHE A . 174 ? 14.531 32.366 27.594 0.00 0 A
|
||||
ATOM 1254 C CB . ALA A . 170 ? 15.038 33.564 34.528 0.00 0 A
|
||||
ATOM 1387 O OD1 . ASN A . 187 ? 11.727 35.895 28.835 -1.07 0 A
|
||||
ATOM 3468 O O ? ALA Bxp 185 ? 11.091 35.559 32.996 -1.48 0 412 B
|
||||
ATOM 1283 C CZ ? PHE Axp 174 ? 13.758 31.239 27.249 0.00 0 401 A
|
||||
ATOM 1246 N ND1 ? HIS Axp 169 ? 14.891 34.244 30.609 0.00 0 396 A
|
||||
ATOM 1263 C CB ? ALA Axp 172 ? 15.072 29.176 30.433 0.00 0 399 A
|
||||
ATOM 1386 C CG ? ASN Axp 187 ? 10.553 36.098 29.143 0.00 0 414 A
|
||||
ATOM 1385 C CB ? ASN Axp 187 ? 9.428 35.556 28.277 0.00 0 414 A
|
||||
ATOM 3479 C CE2 ? TYR Bxp 186 ? 8.057 32.973 34.745 0.00 0 413 B
|
||||
ATOM 3477 C CD2 ? TYR Bxp 186 ? 7.993 34.321 34.340 0.00 0 413 B
|
||||
ATOM 1002 N NH1 ? ARG Axp 135 ? 9.413 28.531 25.244 0.00 0 362 A
|
||||
ATOM 1406 C CE1 ? PHE Axp 189 ? 10.863 32.584 24.721 0.00 0 416 A
|
||||
ATOM 1404 C CD1 ? PHE Axp 189 ? 9.607 32.353 24.110 0.00 0 416 A
|
||||
ATOM 1384 O O ? ASN Axp 187 ? 7.917 34.355 26.156 0.00 0 414 A
|
||||
ATOM 1243 O O ? HIS Axp 169 ? 16.336 32.072 31.842 0.00 0 396 A
|
||||
ATOM 1253 O O ? ALA Axp 170 ? 14.997 30.833 34.207 -3.35 0 397 A
|
||||
ATOM 3469 C CB ? ALA Bxp 185 ? 11.719 34.122 35.988 0.00 0 412 B
|
||||
ATOM 3481 O OH ? TYR Bxp 186 ? 8.084 31.363 36.537 -4.02 0 413 B
|
||||
ATOM 3767 O OH ? TYR Bxp 222 ? 12.714 31.484 37.996 -5.36 0 449 B
|
||||
ATOM 3801 O OE2 ? GLU Bxp 226 ? 12.770 27.280 39.032 -3.35 0 453 B
|
||||
ATOM 3800 O OE1 ? GLU Bxp 226 ? 14.870 27.408 38.360 -0.81 0 453 B
|
||||
ATOM 1248 C CE1 ? HIS Axp 169 ? 14.000 35.208 30.775 0.00 0 396 A
|
||||
ATOM 1281 C CE1 ? PHE Axp 174 ? 14.531 32.366 27.594 0.00 0 401 A
|
||||
ATOM 1254 C CB ? ALA Axp 170 ? 15.038 33.564 34.528 0.00 0 397 A
|
||||
ATOM 1387 O OD1 ? ASN Axp 187 ? 11.727 35.895 28.835 -1.07 0 414 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,45 +15,46 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1001 C CZ . ARG A . 135 ? 8.312 28.577 24.461 0.00 0 A
|
||||
ATOM 1002 N NH1 . ARG A . 135 ? 9.413 28.531 25.244 0.00 0 A
|
||||
ATOM 1003 N NH2 . ARG A . 135 ? 7.226 29.265 24.836 0.00 0 A
|
||||
ATOM 1243 O O . HIS A . 169 ? 16.336 32.072 31.842 0.00 0 A
|
||||
ATOM 1246 N ND1 . HIS A . 169 ? 14.891 34.244 30.609 0.00 0 A
|
||||
ATOM 1248 C CE1 . HIS A . 169 ? 14.000 35.208 30.775 0.00 0 A
|
||||
ATOM 1251 C CA . ALA A . 170 ? 16.342 32.830 34.571 0.00 0 A
|
||||
ATOM 1252 C C . ALA A . 170 ? 16.105 31.311 34.539 0.00 0 A
|
||||
ATOM 1253 O O . ALA A . 170 ? 14.997 30.833 34.207 -3.35 0 A
|
||||
ATOM 1254 C CB . ALA A . 170 ? 15.038 33.564 34.528 0.00 0 A
|
||||
ATOM 1256 C CA . GLY A . 171 ? 17.074 29.084 34.902 0.00 0 A
|
||||
ATOM 1259 N N . ALA A . 172 ? 16.361 29.184 32.560 0.00 0 A
|
||||
ATOM 1263 C CB . ALA A . 172 ? 15.072 29.176 30.433 0.00 0 A
|
||||
ATOM 1281 C CE1 . PHE A . 174 ? 14.531 32.366 27.594 0.00 0 A
|
||||
ATOM 1282 C CE2 . PHE A . 174 ? 14.196 30.378 26.256 0.00 0 A
|
||||
ATOM 1283 C CZ . PHE A . 174 ? 13.758 31.239 27.249 0.00 0 A
|
||||
ATOM 1382 C CA . ASN A . 187 ? 9.608 35.946 26.808 0.00 0 A
|
||||
ATOM 1383 C C . ASN A . 187 ? 8.479 35.419 25.906 0.00 0 A
|
||||
ATOM 1384 O O . ASN A . 187 ? 7.917 34.355 26.156 0.00 0 A
|
||||
ATOM 1385 C CB . ASN A . 187 ? 9.428 35.556 28.277 0.00 0 A
|
||||
ATOM 1386 C CG . ASN A . 187 ? 10.553 36.098 29.143 0.00 0 A
|
||||
ATOM 1387 O OD1 . ASN A . 187 ? 11.727 35.895 28.835 -1.07 0 A
|
||||
ATOM 1388 N ND2 . ASN A . 187 ? 10.204 36.824 30.200 -2.19 0 A
|
||||
ATOM 1404 C CD1 . PHE A . 189 ? 9.607 32.353 24.110 0.00 0 A
|
||||
ATOM 1406 C CE1 . PHE A . 189 ? 10.863 32.584 24.721 0.00 0 A
|
||||
ATOM 1408 C CZ . PHE A . 189 ? 12.053 32.229 24.016 0.00 0 A
|
||||
ATOM 3466 C CA . ALA B . 185 ? 12.204 35.328 35.131 0.00 0 B
|
||||
ATOM 3467 C C . ALA B . 185 ? 11.095 35.881 34.194 0.00 0 B
|
||||
ATOM 3468 O O . ALA B . 185 ? 11.091 35.559 32.996 -1.48 0 B
|
||||
ATOM 3469 C CB . ALA B . 185 ? 11.719 34.122 35.988 0.00 0 B
|
||||
ATOM 3477 C CD2 . TYR B . 186 ? 7.993 34.321 34.340 0.00 0 B
|
||||
ATOM 3479 C CE2 . TYR B . 186 ? 8.057 32.973 34.745 0.00 0 B
|
||||
ATOM 3480 C CZ . TYR B . 186 ? 7.994 32.670 36.110 0.00 0 B
|
||||
ATOM 3481 O OH . TYR B . 186 ? 8.084 31.363 36.537 -4.02 0 B
|
||||
ATOM 3765 C CE2 . TYR B . 222 ? 15.055 30.785 37.702 0.00 0 B
|
||||
ATOM 3766 C CZ . TYR B . 222 ? 14.071 31.761 38.009 0.00 0 B
|
||||
ATOM 3767 O OH . TYR B . 222 ? 12.714 31.484 37.996 -5.36 0 B
|
||||
ATOM 3799 C CD . GLU B . 226 ? 13.993 27.306 39.282 0.00 0 B
|
||||
ATOM 3800 O OE1 . GLU B . 226 ? 14.870 27.408 38.360 -0.81 0 B
|
||||
ATOM 3801 O OE2 . GLU B . 226 ? 12.770 27.280 39.032 -3.35 0 B
|
||||
ATOM 1001 C CZ ? ARG Axp 135 ? 8.312 28.577 24.461 0.00 0 362 A
|
||||
ATOM 1002 N NH1 ? ARG Axp 135 ? 9.413 28.531 25.244 0.00 0 362 A
|
||||
ATOM 1003 N NH2 ? ARG Axp 135 ? 7.226 29.265 24.836 0.00 0 362 A
|
||||
ATOM 1243 O O ? HIS Axp 169 ? 16.336 32.072 31.842 0.00 0 396 A
|
||||
ATOM 1246 N ND1 ? HIS Axp 169 ? 14.891 34.244 30.609 0.00 0 396 A
|
||||
ATOM 1248 C CE1 ? HIS Axp 169 ? 14.000 35.208 30.775 0.00 0 396 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 1253 O O ? ALA Axp 170 ? 14.997 30.833 34.207 -3.35 0 397 A
|
||||
ATOM 1254 C CB ? ALA Axp 170 ? 15.038 33.564 34.528 0.00 0 397 A
|
||||
ATOM 1256 C CA ? GLY Axp 171 ? 17.074 29.084 34.902 0.00 0 398 A
|
||||
ATOM 1259 N N ? ALA Axp 172 ? 16.361 29.184 32.560 0.00 0 399 A
|
||||
ATOM 1263 C CB ? ALA Axp 172 ? 15.072 29.176 30.433 0.00 0 399 A
|
||||
ATOM 1281 C CE1 ? PHE Axp 174 ? 14.531 32.366 27.594 0.00 0 401 A
|
||||
ATOM 1282 C CE2 ? PHE Axp 174 ? 14.196 30.378 26.256 0.00 0 401 A
|
||||
ATOM 1283 C CZ ? PHE Axp 174 ? 13.758 31.239 27.249 0.00 0 401 A
|
||||
ATOM 1382 C CA ? ASN Axp 187 ? 9.608 35.946 26.808 0.00 0 414 A
|
||||
ATOM 1383 C C ? ASN Axp 187 ? 8.479 35.419 25.906 0.00 0 414 A
|
||||
ATOM 1384 O O ? ASN Axp 187 ? 7.917 34.355 26.156 0.00 0 414 A
|
||||
ATOM 1385 C CB ? ASN Axp 187 ? 9.428 35.556 28.277 0.00 0 414 A
|
||||
ATOM 1386 C CG ? ASN Axp 187 ? 10.553 36.098 29.143 0.00 0 414 A
|
||||
ATOM 1387 O OD1 ? ASN Axp 187 ? 11.727 35.895 28.835 -1.07 0 414 A
|
||||
ATOM 1388 N ND2 ? ASN Axp 187 ? 10.204 36.824 30.200 -2.19 0 414 A
|
||||
ATOM 1404 C CD1 ? PHE Axp 189 ? 9.607 32.353 24.110 0.00 0 416 A
|
||||
ATOM 1406 C CE1 ? PHE Axp 189 ? 10.863 32.584 24.721 0.00 0 416 A
|
||||
ATOM 1408 C CZ ? PHE Axp 189 ? 12.053 32.229 24.016 0.00 0 416 A
|
||||
ATOM 3466 C CA ? ALA Bxp 185 ? 12.204 35.328 35.131 0.00 0 412 B
|
||||
ATOM 3467 C C ? ALA Bxp 185 ? 11.095 35.881 34.194 0.00 0 412 B
|
||||
ATOM 3468 O O ? ALA Bxp 185 ? 11.091 35.559 32.996 -1.48 0 412 B
|
||||
ATOM 3469 C CB ? ALA Bxp 185 ? 11.719 34.122 35.988 0.00 0 412 B
|
||||
ATOM 3477 C CD2 ? TYR Bxp 186 ? 7.993 34.321 34.340 0.00 0 413 B
|
||||
ATOM 3479 C CE2 ? TYR Bxp 186 ? 8.057 32.973 34.745 0.00 0 413 B
|
||||
ATOM 3480 C CZ ? TYR Bxp 186 ? 7.994 32.670 36.110 0.00 0 413 B
|
||||
ATOM 3481 O OH ? TYR Bxp 186 ? 8.084 31.363 36.537 -4.02 0 413 B
|
||||
ATOM 3765 C CE2 ? TYR Bxp 222 ? 15.055 30.785 37.702 0.00 0 449 B
|
||||
ATOM 3766 C CZ ? TYR Bxp 222 ? 14.071 31.761 38.009 0.00 0 449 B
|
||||
ATOM 3767 O OH ? TYR Bxp 222 ? 12.714 31.484 37.996 -5.36 0 449 B
|
||||
ATOM 3799 C CD ? GLU Bxp 226 ? 13.993 27.306 39.282 0.00 0 453 B
|
||||
ATOM 3800 O OE1 ? GLU Bxp 226 ? 14.870 27.408 38.360 -0.81 0 453 B
|
||||
ATOM 3801 O OE2 ? GLU Bxp 226 ? 12.770 27.280 39.032 -3.35 0 453 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 42:
|
||||
6 - Hydrophobicity Score : 7.2222
|
||||
7 - Polarity Score : 7
|
||||
8 - Amino Acid based volume Score : 4.0000
|
||||
9 - Pocket volume (Monte Carlo) : 329.7320
|
||||
9 - Pocket volume (Monte Carlo) : 331.7213
|
||||
10 -Pocket volume (convex hull) : 26.2250
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 0.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,25 +37,26 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 781 O OE2 . GLU A . 107 ? 27.157 15.861 -1.749 0.00 0 A
|
||||
ATOM 1084 C CA . ASN A . 147 ? 20.821 13.486 -1.894 0.00 0 A
|
||||
ATOM 1099 C CE1 . HIS A . 148 ? 23.808 17.248 -3.067 0.00 0 A
|
||||
ATOM 1089 O OD1 . ASN A . 147 ? 21.078 11.639 -4.365 0.00 0 A
|
||||
ATOM 1083 N N . ASN A . 147 ? 21.328 12.618 -0.841 -3.70 0 A
|
||||
ATOM 1100 N NE2 . HIS A . 148 ? 24.508 17.369 -1.950 0.00 0 A
|
||||
ATOM 1098 C CD2 . HIS A . 148 ? 23.649 17.575 -0.897 0.00 0 A
|
||||
ATOM 662 O OH . TYR A . 93 ? 26.484 10.167 1.583 0.00 0 A
|
||||
ATOM 659 C CE1 . TYR A . 93 ? 24.794 11.282 2.833 0.00 0 A
|
||||
ATOM 1079 C CG . GLU A . 146 ? 22.230 8.830 0.443 0.00 0 A
|
||||
ATOM 661 C CZ . TYR A . 93 ? 26.143 10.980 2.627 0.00 0 A
|
||||
ATOM 710 O OH . TYR A . 99 ? 25.888 17.152 1.431 -8.57 0 A
|
||||
ATOM 1091 N N . HIS A . 148 ? 20.978 15.301 -0.266 0.00 0 A
|
||||
ATOM 1073 O O . GLY A . 145 ? 21.415 13.457 2.663 -1.07 0 A
|
||||
ATOM 660 C CE2 . TYR A . 93 ? 27.114 11.475 3.462 0.00 0 A
|
||||
ATOM 780 O OE1 . GLU A . 107 ? 29.287 15.840 -2.292 -1.21 0 A
|
||||
ATOM 707 C CE1 . TYR A . 99 ? 26.331 16.631 3.680 0.00 0 A
|
||||
ATOM 743 C CB . CYS A . 103 ? 29.537 20.026 2.534 0.00 0 A
|
||||
ATOM 740 C CA . CYS A . 103 ? 30.964 19.539 2.857 0.00 0 A
|
||||
ATOM 745 N N . ASN A . 104 ? 31.730 19.297 0.561 -0.42 0 A
|
||||
ATOM 781 O OE2 ? GLU Axp 107 ? 27.157 15.861 -1.749 0.00 0 334 A
|
||||
ATOM 1084 C CA ? ASN Axp 147 ? 20.821 13.486 -1.894 0.00 0 374 A
|
||||
ATOM 1099 C CE1 ? HIS Axp 148 ? 23.808 17.248 -3.067 0.00 0 375 A
|
||||
ATOM 1089 O OD1 ? ASN Axp 147 ? 21.078 11.639 -4.365 0.00 0 374 A
|
||||
ATOM 1083 N N ? ASN Axp 147 ? 21.328 12.618 -0.841 -3.70 0 374 A
|
||||
ATOM 1100 N NE2 ? HIS Axp 148 ? 24.508 17.369 -1.950 0.00 0 375 A
|
||||
ATOM 1098 C CD2 ? HIS Axp 148 ? 23.649 17.575 -0.897 0.00 0 375 A
|
||||
ATOM 662 O OH ? TYR Axp 93 ? 26.484 10.167 1.583 0.00 0 320 A
|
||||
ATOM 659 C CE1 ? TYR Axp 93 ? 24.794 11.282 2.833 0.00 0 320 A
|
||||
ATOM 1079 C CG ? GLU Axp 146 ? 22.230 8.830 0.443 0.00 0 373 A
|
||||
ATOM 661 C CZ ? TYR Axp 93 ? 26.143 10.980 2.627 0.00 0 320 A
|
||||
ATOM 710 O OH ? TYR Axp 99 ? 25.888 17.152 1.431 -8.57 0 326 A
|
||||
ATOM 1091 N N ? HIS Axp 148 ? 20.978 15.301 -0.266 0.00 0 375 A
|
||||
ATOM 1073 O O ? GLY Axp 145 ? 21.415 13.457 2.663 -1.07 0 372 A
|
||||
ATOM 660 C CE2 ? TYR Axp 93 ? 27.114 11.475 3.462 0.00 0 320 A
|
||||
ATOM 780 O OE1 ? GLU Axp 107 ? 29.287 15.840 -2.292 -1.21 0 334 A
|
||||
ATOM 707 C CE1 ? TYR Axp 99 ? 26.331 16.631 3.680 0.00 0 326 A
|
||||
ATOM 743 C CB ? CYS Axp 103 ? 29.537 20.026 2.534 0.00 0 330 A
|
||||
ATOM 740 C CA ? CYS Axp 103 ? 30.964 19.539 2.857 0.00 0 330 A
|
||||
ATOM 745 N N ? ASN Axp 104 ? 31.730 19.297 0.561 -0.42 0 331 A
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,47 +15,48 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 656 C CG . TYR A . 93 ? 25.376 12.665 4.726 0.00 0 A
|
||||
ATOM 657 C CD1 . TYR A . 93 ? 24.422 12.108 3.886 0.00 0 A
|
||||
ATOM 658 C CD2 . TYR A . 93 ? 26.724 12.321 4.519 0.00 0 A
|
||||
ATOM 659 C CE1 . TYR A . 93 ? 24.794 11.282 2.833 0.00 0 A
|
||||
ATOM 660 C CE2 . TYR A . 93 ? 27.114 11.475 3.462 0.00 0 A
|
||||
ATOM 661 C CZ . TYR A . 93 ? 26.143 10.980 2.627 0.00 0 A
|
||||
ATOM 662 O OH . TYR A . 93 ? 26.484 10.167 1.583 0.00 0 A
|
||||
ATOM 705 C CD1 . TYR A . 99 ? 26.373 16.990 4.994 0.00 0 A
|
||||
ATOM 707 C CE1 . TYR A . 99 ? 26.331 16.631 3.680 0.00 0 A
|
||||
ATOM 709 C CZ . TYR A . 99 ? 25.909 17.547 2.739 0.00 0 A
|
||||
ATOM 710 O OH . TYR A . 99 ? 25.888 17.152 1.431 -8.57 0 A
|
||||
ATOM 740 C CA . CYS A . 103 ? 30.964 19.539 2.857 0.00 0 A
|
||||
ATOM 741 C C . CYS A . 103 ? 31.944 19.950 1.700 0.00 0 A
|
||||
ATOM 743 C CB . CYS A . 103 ? 29.537 20.026 2.534 0.00 0 A
|
||||
ATOM 745 N N . ASN A . 104 ? 31.730 19.297 0.561 -0.42 0 A
|
||||
ATOM 749 C CB . ASN A . 104 ? 32.357 18.296 -1.572 0.00 0 A
|
||||
ATOM 779 C CD . GLU A . 107 ? 28.108 16.250 -2.471 0.00 0 A
|
||||
ATOM 780 O OE1 . GLU A . 107 ? 29.287 15.840 -2.292 -1.21 0 A
|
||||
ATOM 781 O OE2 . GLU A . 107 ? 27.157 15.861 -1.749 0.00 0 A
|
||||
ATOM 788 C CG2 . VAL A . 108 ? 26.888 19.954 -0.298 0.00 0 A
|
||||
ATOM 1072 C C . GLY A . 145 ? 20.887 12.450 3.105 0.00 0 A
|
||||
ATOM 1073 O O . GLY A . 145 ? 21.415 13.457 2.663 -1.07 0 A
|
||||
ATOM 1075 C CA . GLU A . 146 ? 21.218 11.144 1.060 0.00 0 A
|
||||
ATOM 1076 C C . GLU A . 146 ? 20.549 12.112 0.118 0.00 0 A
|
||||
ATOM 1078 C CB . GLU A . 146 ? 20.949 9.685 0.616 0.00 0 A
|
||||
ATOM 1079 C CG . GLU A . 146 ? 22.230 8.830 0.443 0.00 0 A
|
||||
ATOM 1080 C CD . GLU A . 146 ? 22.755 8.215 1.744 0.00 0 A
|
||||
ATOM 1082 O OE2 . GLU A . 146 ? 24.011 8.134 1.903 0.00 0 A
|
||||
ATOM 1083 N N . ASN A . 147 ? 21.328 12.618 -0.841 -3.70 0 A
|
||||
ATOM 1084 C CA . ASN A . 147 ? 20.821 13.486 -1.894 0.00 0 A
|
||||
ATOM 1085 C C . ASN A . 147 ? 20.400 14.894 -1.403 0.00 0 A
|
||||
ATOM 1087 C CB . ASN A . 147 ? 19.689 12.778 -2.710 0.00 0 A
|
||||
ATOM 1088 C CG . ASN A . 147 ? 20.197 11.521 -3.505 0.00 0 A
|
||||
ATOM 1089 O OD1 . ASN A . 147 ? 21.078 11.639 -4.365 0.00 0 A
|
||||
ATOM 1090 N ND2 . ASN A . 147 ? 19.622 10.330 -3.208 0.00 0 A
|
||||
ATOM 1091 N N . HIS A . 148 ? 20.978 15.301 -0.266 0.00 0 A
|
||||
ATOM 1092 C CA . HIS A . 148 ? 20.780 16.627 0.314 0.00 0 A
|
||||
ATOM 1096 C CG . HIS A . 148 ? 22.389 17.558 -1.409 0.00 0 A
|
||||
ATOM 1097 N ND1 . HIS A . 148 ? 22.525 17.342 -2.765 0.00 0 A
|
||||
ATOM 1098 C CD2 . HIS A . 148 ? 23.649 17.575 -0.897 0.00 0 A
|
||||
ATOM 1099 C CE1 . HIS A . 148 ? 23.808 17.248 -3.067 0.00 0 A
|
||||
ATOM 1100 N NE2 . HIS A . 148 ? 24.508 17.369 -1.950 0.00 0 A
|
||||
ATOM 656 C CG ? TYR Axp 93 ? 25.376 12.665 4.726 0.00 0 320 A
|
||||
ATOM 657 C CD1 ? TYR Axp 93 ? 24.422 12.108 3.886 0.00 0 320 A
|
||||
ATOM 658 C CD2 ? TYR Axp 93 ? 26.724 12.321 4.519 0.00 0 320 A
|
||||
ATOM 659 C CE1 ? TYR Axp 93 ? 24.794 11.282 2.833 0.00 0 320 A
|
||||
ATOM 660 C CE2 ? TYR Axp 93 ? 27.114 11.475 3.462 0.00 0 320 A
|
||||
ATOM 661 C CZ ? TYR Axp 93 ? 26.143 10.980 2.627 0.00 0 320 A
|
||||
ATOM 662 O OH ? TYR Axp 93 ? 26.484 10.167 1.583 0.00 0 320 A
|
||||
ATOM 705 C CD1 ? TYR Axp 99 ? 26.373 16.990 4.994 0.00 0 326 A
|
||||
ATOM 707 C CE1 ? TYR Axp 99 ? 26.331 16.631 3.680 0.00 0 326 A
|
||||
ATOM 709 C CZ ? TYR Axp 99 ? 25.909 17.547 2.739 0.00 0 326 A
|
||||
ATOM 710 O OH ? TYR Axp 99 ? 25.888 17.152 1.431 -8.57 0 326 A
|
||||
ATOM 740 C CA ? CYS Axp 103 ? 30.964 19.539 2.857 0.00 0 330 A
|
||||
ATOM 741 C C ? CYS Axp 103 ? 31.944 19.950 1.700 0.00 0 330 A
|
||||
ATOM 743 C CB ? CYS Axp 103 ? 29.537 20.026 2.534 0.00 0 330 A
|
||||
ATOM 745 N N ? ASN Axp 104 ? 31.730 19.297 0.561 -0.42 0 331 A
|
||||
ATOM 749 C CB ? ASN Axp 104 ? 32.357 18.296 -1.572 0.00 0 331 A
|
||||
ATOM 779 C CD ? GLU Axp 107 ? 28.108 16.250 -2.471 0.00 0 334 A
|
||||
ATOM 780 O OE1 ? GLU Axp 107 ? 29.287 15.840 -2.292 -1.21 0 334 A
|
||||
ATOM 781 O OE2 ? GLU Axp 107 ? 27.157 15.861 -1.749 0.00 0 334 A
|
||||
ATOM 788 C CG2 ? VAL Axp 108 ? 26.888 19.954 -0.298 0.00 0 335 A
|
||||
ATOM 1072 C C ? GLY Axp 145 ? 20.887 12.450 3.105 0.00 0 372 A
|
||||
ATOM 1073 O O ? GLY Axp 145 ? 21.415 13.457 2.663 -1.07 0 372 A
|
||||
ATOM 1075 C CA ? GLU Axp 146 ? 21.218 11.144 1.060 0.00 0 373 A
|
||||
ATOM 1076 C C ? GLU Axp 146 ? 20.549 12.112 0.118 0.00 0 373 A
|
||||
ATOM 1078 C CB ? GLU Axp 146 ? 20.949 9.685 0.616 0.00 0 373 A
|
||||
ATOM 1079 C CG ? GLU Axp 146 ? 22.230 8.830 0.443 0.00 0 373 A
|
||||
ATOM 1080 C CD ? GLU Axp 146 ? 22.755 8.215 1.744 0.00 0 373 A
|
||||
ATOM 1082 O OE2 ? GLU Axp 146 ? 24.011 8.134 1.903 0.00 0 373 A
|
||||
ATOM 1083 N N ? ASN Axp 147 ? 21.328 12.618 -0.841 -3.70 0 374 A
|
||||
ATOM 1084 C CA ? ASN Axp 147 ? 20.821 13.486 -1.894 0.00 0 374 A
|
||||
ATOM 1085 C C ? ASN Axp 147 ? 20.400 14.894 -1.403 0.00 0 374 A
|
||||
ATOM 1087 C CB ? ASN Axp 147 ? 19.689 12.778 -2.710 0.00 0 374 A
|
||||
ATOM 1088 C CG ? ASN Axp 147 ? 20.197 11.521 -3.505 0.00 0 374 A
|
||||
ATOM 1089 O OD1 ? ASN Axp 147 ? 21.078 11.639 -4.365 0.00 0 374 A
|
||||
ATOM 1090 N ND2 ? ASN Axp 147 ? 19.622 10.330 -3.208 0.00 0 374 A
|
||||
ATOM 1091 N N ? HIS Axp 148 ? 20.978 15.301 -0.266 0.00 0 375 A
|
||||
ATOM 1092 C CA ? HIS Axp 148 ? 20.780 16.627 0.314 0.00 0 375 A
|
||||
ATOM 1096 C CG ? HIS Axp 148 ? 22.389 17.558 -1.409 0.00 0 375 A
|
||||
ATOM 1097 N ND1 ? HIS Axp 148 ? 22.525 17.342 -2.765 0.00 0 375 A
|
||||
ATOM 1098 C CD2 ? HIS Axp 148 ? 23.649 17.575 -0.897 0.00 0 375 A
|
||||
ATOM 1099 C CE1 ? HIS Axp 148 ? 23.808 17.248 -3.067 0.00 0 375 A
|
||||
ATOM 1100 N NE2 ? HIS Axp 148 ? 24.508 17.369 -1.950 0.00 0 375 A
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 43:
|
||||
6 - Hydrophobicity Score : 17.5000
|
||||
7 - Polarity Score : 3
|
||||
8 - Amino Acid based volume Score : 4.2500
|
||||
9 - Pocket volume (Monte Carlo) : 194.2752
|
||||
9 - Pocket volume (Monte Carlo) : 189.8323
|
||||
10 -Pocket volume (convex hull) : 6.7499
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 12.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,25 +37,26 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2416 C CA . THR B . 50 ? 17.939 64.959 23.550 0.00 0 B
|
||||
ATOM 2413 O O . GLU B . 48 ? 19.441 68.370 22.824 0.00 0 B
|
||||
ATOM 2418 O O . THR B . 50 ? 15.558 64.621 23.499 0.00 0 B
|
||||
ATOM 2441 C CG2 . VAL B . 53 ? 14.178 66.395 26.369 0.00 0 B
|
||||
ATOM 2415 N N . THR B . 50 ? 18.296 65.229 24.944 -1.09 0 B
|
||||
ATOM 2670 C CE1 . PHE B . 84 ? 12.628 69.905 29.075 0.00 0 B
|
||||
ATOM 2440 C CG1 . VAL B . 53 ? 11.816 66.680 27.181 0.00 0 B
|
||||
ATOM 2672 C CZ . PHE B . 84 ? 12.303 71.272 28.812 0.00 0 B
|
||||
ATOM 2404 C CD2 . LEU B . 46 ? 15.909 66.339 29.452 0.00 0 B
|
||||
ATOM 2400 O O . LEU B . 46 ? 20.202 69.008 29.317 -2.14 0 B
|
||||
ATOM 2668 C CD1 . PHE B . 84 ? 13.569 69.600 30.041 0.00 0 B
|
||||
ATOM 2401 C CB . LEU B . 46 ? 18.001 67.145 30.437 0.00 0 B
|
||||
ATOM 2652 C CB . PRO B . 82 ? 16.611 73.617 26.894 0.00 0 B
|
||||
ATOM 2402 C CG . LEU B . 46 ? 17.385 66.162 29.440 0.00 0 B
|
||||
ATOM 2408 O O . LYS B . 47 ? 20.025 67.555 26.399 -1.07 0 B
|
||||
ATOM 2653 C CG . PRO B . 82 ? 15.340 73.703 26.076 0.00 0 B
|
||||
ATOM 2662 N N . PHE B . 84 ? 16.865 71.881 31.221 0.00 0 B
|
||||
ATOM 2656 C CA . PRO B . 83 ? 18.492 73.178 30.012 0.00 0 B
|
||||
ATOM 2667 C CG . PHE B . 84 ? 14.177 70.603 30.784 0.00 0 B
|
||||
ATOM 2412 C C . GLU B . 48 ? 20.030 68.088 23.874 0.00 0 B
|
||||
ATOM 2416 C CA ? THR Bxp 50 ? 17.939 64.959 23.550 0.00 0 277 B
|
||||
ATOM 2413 O O ? GLU Bxp 48 ? 19.441 68.370 22.824 0.00 0 275 B
|
||||
ATOM 2418 O O ? THR Bxp 50 ? 15.558 64.621 23.499 0.00 0 277 B
|
||||
ATOM 2441 C CG2 ? VAL Bxp 53 ? 14.178 66.395 26.369 0.00 0 280 B
|
||||
ATOM 2415 N N ? THR Bxp 50 ? 18.296 65.229 24.944 -1.09 0 277 B
|
||||
ATOM 2670 C CE1 ? PHE Bxp 84 ? 12.628 69.905 29.075 0.00 0 311 B
|
||||
ATOM 2440 C CG1 ? VAL Bxp 53 ? 11.816 66.680 27.181 0.00 0 280 B
|
||||
ATOM 2672 C CZ ? PHE Bxp 84 ? 12.303 71.272 28.812 0.00 0 311 B
|
||||
ATOM 2404 C CD2 ? LEU Bxp 46 ? 15.909 66.339 29.452 0.00 0 273 B
|
||||
ATOM 2400 O O ? LEU Bxp 46 ? 20.202 69.008 29.317 -2.14 0 273 B
|
||||
ATOM 2668 C CD1 ? PHE Bxp 84 ? 13.569 69.600 30.041 0.00 0 311 B
|
||||
ATOM 2401 C CB ? LEU Bxp 46 ? 18.001 67.145 30.437 0.00 0 273 B
|
||||
ATOM 2652 C CB ? PRO Bxp 82 ? 16.611 73.617 26.894 0.00 0 309 B
|
||||
ATOM 2402 C CG ? LEU Bxp 46 ? 17.385 66.162 29.440 0.00 0 273 B
|
||||
ATOM 2408 O O ? LYS Bxp 47 ? 20.025 67.555 26.399 -1.07 0 274 B
|
||||
ATOM 2653 C CG ? PRO Bxp 82 ? 15.340 73.703 26.076 0.00 0 309 B
|
||||
ATOM 2662 N N ? PHE Bxp 84 ? 16.865 71.881 31.221 0.00 0 311 B
|
||||
ATOM 2656 C CA ? PRO Bxp 83 ? 18.492 73.178 30.012 0.00 0 310 B
|
||||
ATOM 2667 C CG ? PHE Bxp 84 ? 14.177 70.603 30.784 0.00 0 311 B
|
||||
ATOM 2412 C C ? GLU Bxp 48 ? 20.030 68.088 23.874 0.00 0 275 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,38 +15,39 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2398 C CA . LEU B . 46 ? 19.514 67.174 30.716 0.00 0 B
|
||||
ATOM 2399 C C . LEU B . 46 ? 20.328 67.801 29.576 0.00 0 B
|
||||
ATOM 2400 O O . LEU B . 46 ? 20.202 69.008 29.317 -2.14 0 B
|
||||
ATOM 2401 C CB . LEU B . 46 ? 18.001 67.145 30.437 0.00 0 B
|
||||
ATOM 2402 C CG . LEU B . 46 ? 17.385 66.162 29.440 0.00 0 B
|
||||
ATOM 2404 C CD2 . LEU B . 46 ? 15.909 66.339 29.452 0.00 0 B
|
||||
ATOM 2407 C C . LYS B . 47 ? 21.266 67.729 26.471 0.00 0 B
|
||||
ATOM 2408 O O . LYS B . 47 ? 20.025 67.555 26.399 -1.07 0 B
|
||||
ATOM 2412 C C . GLU B . 48 ? 20.030 68.088 23.874 0.00 0 B
|
||||
ATOM 2413 O O . GLU B . 48 ? 19.441 68.370 22.824 0.00 0 B
|
||||
ATOM 2415 N N . THR B . 50 ? 18.296 65.229 24.944 -1.09 0 B
|
||||
ATOM 2416 C CA . THR B . 50 ? 17.939 64.959 23.550 0.00 0 B
|
||||
ATOM 2417 C C . THR B . 50 ? 16.678 64.086 23.513 0.00 0 B
|
||||
ATOM 2418 O O . THR B . 50 ? 15.558 64.621 23.499 0.00 0 B
|
||||
ATOM 2439 C CB . VAL B . 53 ? 12.880 65.676 26.698 0.00 0 B
|
||||
ATOM 2440 C CG1 . VAL B . 53 ? 11.816 66.680 27.181 0.00 0 B
|
||||
ATOM 2441 C CG2 . VAL B . 53 ? 14.178 66.395 26.369 0.00 0 B
|
||||
ATOM 2649 C CA . PRO B . 82 ? 16.246 74.174 28.274 0.00 0 B
|
||||
ATOM 2652 C CB . PRO B . 82 ? 16.611 73.617 26.894 0.00 0 B
|
||||
ATOM 2653 C CG . PRO B . 82 ? 15.340 73.703 26.076 0.00 0 B
|
||||
ATOM 2655 N N . PRO B . 83 ? 18.408 74.577 29.505 0.00 0 B
|
||||
ATOM 2656 C CA . PRO B . 83 ? 18.492 73.178 30.012 0.00 0 B
|
||||
ATOM 2657 C C . PRO B . 83 ? 17.577 72.997 31.241 0.00 0 B
|
||||
ATOM 2659 C CB . PRO B . 83 ? 19.980 72.991 30.367 0.00 0 B
|
||||
ATOM 2662 N N . PHE B . 84 ? 16.865 71.881 31.221 0.00 0 B
|
||||
ATOM 2663 C CA . PHE B . 84 ? 16.001 71.460 32.306 0.00 0 B
|
||||
ATOM 2666 C CB . PHE B . 84 ? 15.186 70.261 31.830 0.00 0 B
|
||||
ATOM 2667 C CG . PHE B . 84 ? 14.177 70.603 30.784 0.00 0 B
|
||||
ATOM 2668 C CD1 . PHE B . 84 ? 13.569 69.600 30.041 0.00 0 B
|
||||
ATOM 2669 C CD2 . PHE B . 84 ? 13.838 71.944 30.530 0.00 0 B
|
||||
ATOM 2670 C CE1 . PHE B . 84 ? 12.628 69.905 29.075 0.00 0 B
|
||||
ATOM 2671 C CE2 . PHE B . 84 ? 12.907 72.282 29.553 0.00 0 B
|
||||
ATOM 2672 C CZ . PHE B . 84 ? 12.303 71.272 28.812 0.00 0 B
|
||||
ATOM 2398 C CA ? LEU Bxp 46 ? 19.514 67.174 30.716 0.00 0 273 B
|
||||
ATOM 2399 C C ? LEU Bxp 46 ? 20.328 67.801 29.576 0.00 0 273 B
|
||||
ATOM 2400 O O ? LEU Bxp 46 ? 20.202 69.008 29.317 -2.14 0 273 B
|
||||
ATOM 2401 C CB ? LEU Bxp 46 ? 18.001 67.145 30.437 0.00 0 273 B
|
||||
ATOM 2402 C CG ? LEU Bxp 46 ? 17.385 66.162 29.440 0.00 0 273 B
|
||||
ATOM 2404 C CD2 ? LEU Bxp 46 ? 15.909 66.339 29.452 0.00 0 273 B
|
||||
ATOM 2407 C C ? LYS Bxp 47 ? 21.266 67.729 26.471 0.00 0 274 B
|
||||
ATOM 2408 O O ? LYS Bxp 47 ? 20.025 67.555 26.399 -1.07 0 274 B
|
||||
ATOM 2412 C C ? GLU Bxp 48 ? 20.030 68.088 23.874 0.00 0 275 B
|
||||
ATOM 2413 O O ? GLU Bxp 48 ? 19.441 68.370 22.824 0.00 0 275 B
|
||||
ATOM 2415 N N ? THR Bxp 50 ? 18.296 65.229 24.944 -1.09 0 277 B
|
||||
ATOM 2416 C CA ? THR Bxp 50 ? 17.939 64.959 23.550 0.00 0 277 B
|
||||
ATOM 2417 C C ? THR Bxp 50 ? 16.678 64.086 23.513 0.00 0 277 B
|
||||
ATOM 2418 O O ? THR Bxp 50 ? 15.558 64.621 23.499 0.00 0 277 B
|
||||
ATOM 2439 C CB ? VAL Bxp 53 ? 12.880 65.676 26.698 0.00 0 280 B
|
||||
ATOM 2440 C CG1 ? VAL Bxp 53 ? 11.816 66.680 27.181 0.00 0 280 B
|
||||
ATOM 2441 C CG2 ? VAL Bxp 53 ? 14.178 66.395 26.369 0.00 0 280 B
|
||||
ATOM 2649 C CA ? PRO Bxp 82 ? 16.246 74.174 28.274 0.00 0 309 B
|
||||
ATOM 2652 C CB ? PRO Bxp 82 ? 16.611 73.617 26.894 0.00 0 309 B
|
||||
ATOM 2653 C CG ? PRO Bxp 82 ? 15.340 73.703 26.076 0.00 0 309 B
|
||||
ATOM 2655 N N ? PRO Bxp 83 ? 18.408 74.577 29.505 0.00 0 310 B
|
||||
ATOM 2656 C CA ? PRO Bxp 83 ? 18.492 73.178 30.012 0.00 0 310 B
|
||||
ATOM 2657 C C ? PRO Bxp 83 ? 17.577 72.997 31.241 0.00 0 310 B
|
||||
ATOM 2659 C CB ? PRO Bxp 83 ? 19.980 72.991 30.367 0.00 0 310 B
|
||||
ATOM 2662 N N ? PHE Bxp 84 ? 16.865 71.881 31.221 0.00 0 311 B
|
||||
ATOM 2663 C CA ? PHE Bxp 84 ? 16.001 71.460 32.306 0.00 0 311 B
|
||||
ATOM 2666 C CB ? PHE Bxp 84 ? 15.186 70.261 31.830 0.00 0 311 B
|
||||
ATOM 2667 C CG ? PHE Bxp 84 ? 14.177 70.603 30.784 0.00 0 311 B
|
||||
ATOM 2668 C CD1 ? PHE Bxp 84 ? 13.569 69.600 30.041 0.00 0 311 B
|
||||
ATOM 2669 C CD2 ? PHE Bxp 84 ? 13.838 71.944 30.530 0.00 0 311 B
|
||||
ATOM 2670 C CE1 ? PHE Bxp 84 ? 12.628 69.905 29.075 0.00 0 311 B
|
||||
ATOM 2671 C CE2 ? PHE Bxp 84 ? 12.907 72.282 29.553 0.00 0 311 B
|
||||
ATOM 2672 C CZ ? PHE Bxp 84 ? 12.303 71.272 28.812 0.00 0 311 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 44:
|
||||
6 - Hydrophobicity Score : 1.8750
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 4.6250
|
||||
9 - Pocket volume (Monte Carlo) : 223.4101
|
||||
9 - Pocket volume (Monte Carlo) : 219.8789
|
||||
10 -Pocket volume (convex hull) : 5.6026
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 3.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,21 +37,22 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6326 O OG1 . THR D . 13 ? 79.958 11.042 52.740 -1.88 0 D
|
||||
ATOM 6313 O OE2 . GLU D . 11 ? 79.993 6.732 52.542 0.00 0 D
|
||||
ATOM 6312 O OE1 . GLU D . 11 ? 77.808 6.551 52.358 0.00 0 D
|
||||
ATOM 6311 C CD . GLU D . 11 ? 78.901 7.095 52.047 0.00 0 D
|
||||
ATOM 6318 C CB . ARG D . 12 ? 75.495 11.892 53.722 0.00 0 D
|
||||
ATOM 6320 C CD . ARG D . 12 ? 74.075 11.890 55.825 0.00 0 D
|
||||
ATOM 6319 C CG . ARG D . 12 ? 74.181 11.451 54.358 0.00 0 D
|
||||
ATOM 6314 N N . ARG D . 12 ? 75.794 10.369 51.796 -1.09 0 D
|
||||
ATOM 6300 O O . MET D . 10 ? 74.107 7.374 51.316 -2.14 0 D
|
||||
ATOM 6816 O O . GLU D . 81 ? 71.560 9.616 58.944 -1.07 0 D
|
||||
ATOM 6799 C CB . CYS D . 78 ? 70.448 9.520 53.784 0.00 0 D
|
||||
ATOM 6800 S SG . CYS D . 78 ? 71.556 9.854 52.412 0.00 0 D
|
||||
ATOM 6296 O OE2 . GLU D . 9 ? 70.939 5.462 54.231 -5.36 0 D
|
||||
ATOM 6812 C CB . ARG D . 80 ? 71.791 4.180 57.427 0.00 0 D
|
||||
ATOM 6813 N N . GLU D . 81 ? 71.623 6.828 59.259 -1.09 0 D
|
||||
ATOM 6817 C CB . GLU D . 81 ? 73.510 7.716 60.616 0.00 0 D
|
||||
ATOM 6326 O OG1 ? THR Dxp 13 ? 79.958 11.042 52.740 -1.88 0 240 D
|
||||
ATOM 6313 O OE2 ? GLU Dxp 11 ? 79.993 6.732 52.542 0.00 0 238 D
|
||||
ATOM 6312 O OE1 ? GLU Dxp 11 ? 77.808 6.551 52.358 0.00 0 238 D
|
||||
ATOM 6311 C CD ? GLU Dxp 11 ? 78.901 7.095 52.047 0.00 0 238 D
|
||||
ATOM 6318 C CB ? ARG Dxp 12 ? 75.495 11.892 53.722 0.00 0 239 D
|
||||
ATOM 6320 C CD ? ARG Dxp 12 ? 74.075 11.890 55.825 0.00 0 239 D
|
||||
ATOM 6319 C CG ? ARG Dxp 12 ? 74.181 11.451 54.358 0.00 0 239 D
|
||||
ATOM 6314 N N ? ARG Dxp 12 ? 75.794 10.369 51.796 -1.09 0 239 D
|
||||
ATOM 6300 O O ? MET Dxp 10 ? 74.107 7.374 51.316 -2.14 0 237 D
|
||||
ATOM 6816 O O ? GLU Dxp 81 ? 71.560 9.616 58.944 -1.07 0 308 D
|
||||
ATOM 6799 C CB ? CYS Dxp 78 ? 70.448 9.520 53.784 0.00 0 305 D
|
||||
ATOM 6800 S SG ? CYS Dxp 78 ? 71.556 9.854 52.412 0.00 0 305 D
|
||||
ATOM 6296 O OE2 ? GLU Dxp 9 ? 70.939 5.462 54.231 -5.36 0 236 D
|
||||
ATOM 6812 C CB ? ARG Dxp 80 ? 71.791 4.180 57.427 0.00 0 307 D
|
||||
ATOM 6813 N N ? GLU Dxp 81 ? 71.623 6.828 59.259 -1.09 0 308 D
|
||||
ATOM 6817 C CB ? GLU Dxp 81 ? 73.510 7.716 60.616 0.00 0 308 D
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,34 +15,35 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6296 O OE2 . GLU D . 9 ? 70.939 5.462 54.231 -5.36 0 D
|
||||
ATOM 6300 O O . MET D . 10 ? 74.107 7.374 51.316 -2.14 0 D
|
||||
ATOM 6306 C CA . GLU D . 11 ? 76.441 8.484 50.396 0.00 0 D
|
||||
ATOM 6307 C C . GLU D . 11 ? 76.263 9.991 50.600 0.00 0 D
|
||||
ATOM 6310 C CG . GLU D . 11 ? 78.934 8.247 51.025 0.00 0 D
|
||||
ATOM 6311 C CD . GLU D . 11 ? 78.901 7.095 52.047 0.00 0 D
|
||||
ATOM 6312 O OE1 . GLU D . 11 ? 77.808 6.551 52.358 0.00 0 D
|
||||
ATOM 6313 O OE2 . GLU D . 11 ? 79.993 6.732 52.542 0.00 0 D
|
||||
ATOM 6314 N N . ARG D . 12 ? 75.794 10.369 51.796 -1.09 0 D
|
||||
ATOM 6315 C CA . ARG D . 12 ? 75.570 11.765 52.190 0.00 0 D
|
||||
ATOM 6318 C CB . ARG D . 12 ? 75.495 11.892 53.722 0.00 0 D
|
||||
ATOM 6319 C CG . ARG D . 12 ? 74.181 11.451 54.358 0.00 0 D
|
||||
ATOM 6320 C CD . ARG D . 12 ? 74.075 11.890 55.825 0.00 0 D
|
||||
ATOM 6321 N N . THR D . 13 ? 77.883 12.130 51.657 0.00 0 D
|
||||
ATOM 6326 O OG1 . THR D . 13 ? 79.958 11.042 52.740 -1.88 0 D
|
||||
ATOM 6796 C CA . CYS D . 78 ? 69.542 8.311 53.590 0.00 0 D
|
||||
ATOM 6797 C C . CYS D . 78 ? 68.724 8.076 54.855 0.00 0 D
|
||||
ATOM 6799 C CB . CYS D . 78 ? 70.448 9.520 53.784 0.00 0 D
|
||||
ATOM 6800 S SG . CYS D . 78 ? 71.556 9.854 52.412 0.00 0 D
|
||||
ATOM 6808 N N . ARG D . 80 ? 69.790 5.665 57.370 0.00 0 D
|
||||
ATOM 6809 C CA . ARG D . 80 ? 70.653 4.828 58.237 0.00 0 D
|
||||
ATOM 6810 C C . ARG D . 80 ? 71.220 5.582 59.456 0.00 0 D
|
||||
ATOM 6812 C CB . ARG D . 80 ? 71.791 4.180 57.427 0.00 0 D
|
||||
ATOM 6813 N N . GLU D . 81 ? 71.623 6.828 59.259 -1.09 0 D
|
||||
ATOM 6814 C CA . GLU D . 81 ? 71.985 7.702 60.370 0.00 0 D
|
||||
ATOM 6815 C C . GLU D . 81 ? 71.450 9.116 60.080 0.00 0 D
|
||||
ATOM 6816 O O . GLU D . 81 ? 71.560 9.616 58.944 -1.07 0 D
|
||||
ATOM 6817 C CB . GLU D . 81 ? 73.510 7.716 60.616 0.00 0 D
|
||||
ATOM 6828 O O . PRO D . 83 ? 70.445 11.763 57.215 0.00 0 D
|
||||
ATOM 6296 O OE2 ? GLU Dxp 9 ? 70.939 5.462 54.231 -5.36 0 236 D
|
||||
ATOM 6300 O O ? MET Dxp 10 ? 74.107 7.374 51.316 -2.14 0 237 D
|
||||
ATOM 6306 C CA ? GLU Dxp 11 ? 76.441 8.484 50.396 0.00 0 238 D
|
||||
ATOM 6307 C C ? GLU Dxp 11 ? 76.263 9.991 50.600 0.00 0 238 D
|
||||
ATOM 6310 C CG ? GLU Dxp 11 ? 78.934 8.247 51.025 0.00 0 238 D
|
||||
ATOM 6311 C CD ? GLU Dxp 11 ? 78.901 7.095 52.047 0.00 0 238 D
|
||||
ATOM 6312 O OE1 ? GLU Dxp 11 ? 77.808 6.551 52.358 0.00 0 238 D
|
||||
ATOM 6313 O OE2 ? GLU Dxp 11 ? 79.993 6.732 52.542 0.00 0 238 D
|
||||
ATOM 6314 N N ? ARG Dxp 12 ? 75.794 10.369 51.796 -1.09 0 239 D
|
||||
ATOM 6315 C CA ? ARG Dxp 12 ? 75.570 11.765 52.190 0.00 0 239 D
|
||||
ATOM 6318 C CB ? ARG Dxp 12 ? 75.495 11.892 53.722 0.00 0 239 D
|
||||
ATOM 6319 C CG ? ARG Dxp 12 ? 74.181 11.451 54.358 0.00 0 239 D
|
||||
ATOM 6320 C CD ? ARG Dxp 12 ? 74.075 11.890 55.825 0.00 0 239 D
|
||||
ATOM 6321 N N ? THR Dxp 13 ? 77.883 12.130 51.657 0.00 0 240 D
|
||||
ATOM 6326 O OG1 ? THR Dxp 13 ? 79.958 11.042 52.740 -1.88 0 240 D
|
||||
ATOM 6796 C CA ? CYS Dxp 78 ? 69.542 8.311 53.590 0.00 0 305 D
|
||||
ATOM 6797 C C ? CYS Dxp 78 ? 68.724 8.076 54.855 0.00 0 305 D
|
||||
ATOM 6799 C CB ? CYS Dxp 78 ? 70.448 9.520 53.784 0.00 0 305 D
|
||||
ATOM 6800 S SG ? CYS Dxp 78 ? 71.556 9.854 52.412 0.00 0 305 D
|
||||
ATOM 6808 N N ? ARG Dxp 80 ? 69.790 5.665 57.370 0.00 0 307 D
|
||||
ATOM 6809 C CA ? ARG Dxp 80 ? 70.653 4.828 58.237 0.00 0 307 D
|
||||
ATOM 6810 C C ? ARG Dxp 80 ? 71.220 5.582 59.456 0.00 0 307 D
|
||||
ATOM 6812 C CB ? ARG Dxp 80 ? 71.791 4.180 57.427 0.00 0 307 D
|
||||
ATOM 6813 N N ? GLU Dxp 81 ? 71.623 6.828 59.259 -1.09 0 308 D
|
||||
ATOM 6814 C CA ? GLU Dxp 81 ? 71.985 7.702 60.370 0.00 0 308 D
|
||||
ATOM 6815 C C ? GLU Dxp 81 ? 71.450 9.116 60.080 0.00 0 308 D
|
||||
ATOM 6816 O O ? GLU Dxp 81 ? 71.560 9.616 58.944 -1.07 0 308 D
|
||||
ATOM 6817 C CB ? GLU Dxp 81 ? 73.510 7.716 60.616 0.00 0 308 D
|
||||
ATOM 6828 O O ? PRO Dxp 83 ? 70.445 11.763 57.215 0.00 0 310 D
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 45:
|
||||
6 - Hydrophobicity Score : 16.8333
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 6.1667
|
||||
9 - Pocket volume (Monte Carlo) : 226.4950
|
||||
9 - Pocket volume (Monte Carlo) : 226.0905
|
||||
10 -Pocket volume (convex hull) : 5.0153
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 0.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,21 +37,22 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6081 N NE2 . GLN C . 250 ? 31.091 58.611 24.841 0.00 0 C
|
||||
ATOM 6082 N N . TRP C . 251 ? 31.055 59.150 19.729 -5.47 0 C
|
||||
ATOM 5924 N NH2 . ARG C . 230 ? 30.697 55.437 19.403 -1.51 0 C
|
||||
ATOM 6080 O OE1 . GLN C . 250 ? 29.834 60.326 24.154 0.00 0 C
|
||||
ATOM 6074 C CA . GLN C . 250 ? 32.379 59.113 21.742 0.00 0 C
|
||||
ATOM 5921 N NE . ARG C . 230 ? 31.782 53.819 20.650 0.00 0 C
|
||||
ATOM 6062 O O . TRP C . 249 ? 32.766 56.467 20.988 0.00 0 C
|
||||
ATOM 5922 C CZ . ARG C . 230 ? 30.891 54.164 19.712 0.00 0 C
|
||||
ATOM 6046 N NH1 . ARG C . 246 ? 29.870 52.767 26.185 0.00 0 C
|
||||
ATOM 5919 C CG . ARG C . 230 ? 31.165 51.942 22.165 0.00 0 C
|
||||
ATOM 5897 O O . ASP C . 228 ? 27.520 51.100 21.048 -4.29 0 C
|
||||
ATOM 5900 O OD1 . ASP C . 228 ? 25.663 55.032 19.468 -4.43 0 C
|
||||
ATOM 6086 C CB . TRP C . 251 ? 29.388 59.027 17.928 0.00 0 C
|
||||
ATOM 5899 C CG . ASP C . 228 ? 24.873 54.149 19.905 0.00 0 C
|
||||
ATOM 5898 C CB . ASP C . 228 ? 25.435 52.789 20.167 0.00 0 C
|
||||
ATOM 6040 O O . ARG C . 246 ? 33.857 56.728 24.949 -1.07 0 C
|
||||
ATOM 6081 N NE2 ? GLN Cxp 250 ? 31.091 58.611 24.841 0.00 0 477 C
|
||||
ATOM 6082 N N ? TRP Cxp 251 ? 31.055 59.150 19.729 -5.47 0 478 C
|
||||
ATOM 5924 N NH2 ? ARG Cxp 230 ? 30.697 55.437 19.403 -1.51 0 457 C
|
||||
ATOM 6080 O OE1 ? GLN Cxp 250 ? 29.834 60.326 24.154 0.00 0 477 C
|
||||
ATOM 6074 C CA ? GLN Cxp 250 ? 32.379 59.113 21.742 0.00 0 477 C
|
||||
ATOM 5921 N NE ? ARG Cxp 230 ? 31.782 53.819 20.650 0.00 0 457 C
|
||||
ATOM 6062 O O ? TRP Cxp 249 ? 32.766 56.467 20.988 0.00 0 476 C
|
||||
ATOM 5922 C CZ ? ARG Cxp 230 ? 30.891 54.164 19.712 0.00 0 457 C
|
||||
ATOM 6046 N NH1 ? ARG Cxp 246 ? 29.870 52.767 26.185 0.00 0 473 C
|
||||
ATOM 5919 C CG ? ARG Cxp 230 ? 31.165 51.942 22.165 0.00 0 457 C
|
||||
ATOM 5897 O O ? ASP Cxp 228 ? 27.520 51.100 21.048 -4.29 0 455 C
|
||||
ATOM 5900 O OD1 ? ASP Cxp 228 ? 25.663 55.032 19.468 -4.43 0 455 C
|
||||
ATOM 6086 C CB ? TRP Cxp 251 ? 29.388 59.027 17.928 0.00 0 478 C
|
||||
ATOM 5899 C CG ? ASP Cxp 228 ? 24.873 54.149 19.905 0.00 0 455 C
|
||||
ATOM 5898 C CB ? ASP Cxp 228 ? 25.435 52.789 20.167 0.00 0 455 C
|
||||
ATOM 6040 O O ? ARG Cxp 246 ? 33.857 56.728 24.949 -1.07 0 473 C
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,39 +15,40 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5895 C CA . ASP C . 228 ? 26.647 52.457 19.266 0.00 0 C
|
||||
ATOM 5896 C C . ASP C . 228 ? 27.334 51.195 19.832 0.00 0 C
|
||||
ATOM 5897 O O . ASP C . 228 ? 27.520 51.100 21.048 -4.29 0 C
|
||||
ATOM 5898 C CB . ASP C . 228 ? 25.435 52.789 20.167 0.00 0 C
|
||||
ATOM 5899 C CG . ASP C . 228 ? 24.873 54.149 19.905 0.00 0 C
|
||||
ATOM 5900 O OD1 . ASP C . 228 ? 25.663 55.032 19.468 -4.43 0 C
|
||||
ATOM 5901 O OD2 . ASP C . 228 ? 23.644 54.346 20.153 -2.28 0 C
|
||||
ATOM 5919 C CG . ARG C . 230 ? 31.165 51.942 22.165 0.00 0 C
|
||||
ATOM 5920 C CD . ARG C . 230 ? 32.077 52.455 21.053 0.00 0 C
|
||||
ATOM 5921 N NE . ARG C . 230 ? 31.782 53.819 20.650 0.00 0 C
|
||||
ATOM 5922 C CZ . ARG C . 230 ? 30.891 54.164 19.712 0.00 0 C
|
||||
ATOM 5923 N NH1 . ARG C . 230 ? 30.178 53.230 19.103 0.00 0 C
|
||||
ATOM 5924 N NH2 . ARG C . 230 ? 30.697 55.437 19.403 -1.51 0 C
|
||||
ATOM 6038 C CA . ARG C . 246 ? 34.516 54.928 26.303 0.00 0 C
|
||||
ATOM 6039 C C . ARG C . 246 ? 34.420 56.375 25.966 0.00 0 C
|
||||
ATOM 6040 O O . ARG C . 246 ? 33.857 56.728 24.949 -1.07 0 C
|
||||
ATOM 6041 C CB . ARG C . 246 ? 33.428 54.604 27.314 0.00 0 C
|
||||
ATOM 6043 C CD . ARG C . 246 ? 32.720 52.585 26.161 0.00 0 C
|
||||
ATOM 6044 N NE . ARG C . 246 ? 31.783 51.488 26.363 0.00 0 C
|
||||
ATOM 6045 C CZ . ARG C . 246 ? 30.460 51.606 26.387 0.00 0 C
|
||||
ATOM 6046 N NH1 . ARG C . 246 ? 29.870 52.767 26.185 0.00 0 C
|
||||
ATOM 6061 C C . TRP C . 249 ? 33.715 57.072 21.511 0.00 0 C
|
||||
ATOM 6062 O O . TRP C . 249 ? 32.766 56.467 20.988 0.00 0 C
|
||||
ATOM 6063 C CB . TRP C . 249 ? 34.935 54.880 21.786 0.00 0 C
|
||||
ATOM 6073 N N . GLN C . 250 ? 33.578 58.306 22.016 0.00 0 C
|
||||
ATOM 6074 C CA . GLN C . 250 ? 32.379 59.113 21.742 0.00 0 C
|
||||
ATOM 6075 C C . GLN C . 250 ? 32.267 59.313 20.253 0.00 0 C
|
||||
ATOM 6077 C CB . GLN C . 250 ? 32.446 60.499 22.399 0.00 0 C
|
||||
ATOM 6079 C CD . GLN C . 250 ? 30.937 59.813 24.310 0.00 0 C
|
||||
ATOM 6080 O OE1 . GLN C . 250 ? 29.834 60.326 24.154 0.00 0 C
|
||||
ATOM 6081 N NE2 . GLN C . 250 ? 31.091 58.611 24.841 0.00 0 C
|
||||
ATOM 6082 N N . TRP C . 251 ? 31.055 59.150 19.729 -5.47 0 C
|
||||
ATOM 6083 C CA . TRP C . 251 ? 30.842 59.327 18.303 0.00 0 C
|
||||
ATOM 6086 C CB . TRP C . 251 ? 29.388 59.027 17.928 0.00 0 C
|
||||
ATOM 5895 C CA ? ASP Cxp 228 ? 26.647 52.457 19.266 0.00 0 455 C
|
||||
ATOM 5896 C C ? ASP Cxp 228 ? 27.334 51.195 19.832 0.00 0 455 C
|
||||
ATOM 5897 O O ? ASP Cxp 228 ? 27.520 51.100 21.048 -4.29 0 455 C
|
||||
ATOM 5898 C CB ? ASP Cxp 228 ? 25.435 52.789 20.167 0.00 0 455 C
|
||||
ATOM 5899 C CG ? ASP Cxp 228 ? 24.873 54.149 19.905 0.00 0 455 C
|
||||
ATOM 5900 O OD1 ? ASP Cxp 228 ? 25.663 55.032 19.468 -4.43 0 455 C
|
||||
ATOM 5901 O OD2 ? ASP Cxp 228 ? 23.644 54.346 20.153 -2.28 0 455 C
|
||||
ATOM 5919 C CG ? ARG Cxp 230 ? 31.165 51.942 22.165 0.00 0 457 C
|
||||
ATOM 5920 C CD ? ARG Cxp 230 ? 32.077 52.455 21.053 0.00 0 457 C
|
||||
ATOM 5921 N NE ? ARG Cxp 230 ? 31.782 53.819 20.650 0.00 0 457 C
|
||||
ATOM 5922 C CZ ? ARG Cxp 230 ? 30.891 54.164 19.712 0.00 0 457 C
|
||||
ATOM 5923 N NH1 ? ARG Cxp 230 ? 30.178 53.230 19.103 0.00 0 457 C
|
||||
ATOM 5924 N NH2 ? ARG Cxp 230 ? 30.697 55.437 19.403 -1.51 0 457 C
|
||||
ATOM 6038 C CA ? ARG Cxp 246 ? 34.516 54.928 26.303 0.00 0 473 C
|
||||
ATOM 6039 C C ? ARG Cxp 246 ? 34.420 56.375 25.966 0.00 0 473 C
|
||||
ATOM 6040 O O ? ARG Cxp 246 ? 33.857 56.728 24.949 -1.07 0 473 C
|
||||
ATOM 6041 C CB ? ARG Cxp 246 ? 33.428 54.604 27.314 0.00 0 473 C
|
||||
ATOM 6043 C CD ? ARG Cxp 246 ? 32.720 52.585 26.161 0.00 0 473 C
|
||||
ATOM 6044 N NE ? ARG Cxp 246 ? 31.783 51.488 26.363 0.00 0 473 C
|
||||
ATOM 6045 C CZ ? ARG Cxp 246 ? 30.460 51.606 26.387 0.00 0 473 C
|
||||
ATOM 6046 N NH1 ? ARG Cxp 246 ? 29.870 52.767 26.185 0.00 0 473 C
|
||||
ATOM 6061 C C ? TRP Cxp 249 ? 33.715 57.072 21.511 0.00 0 476 C
|
||||
ATOM 6062 O O ? TRP Cxp 249 ? 32.766 56.467 20.988 0.00 0 476 C
|
||||
ATOM 6063 C CB ? TRP Cxp 249 ? 34.935 54.880 21.786 0.00 0 476 C
|
||||
ATOM 6073 N N ? GLN Cxp 250 ? 33.578 58.306 22.016 0.00 0 477 C
|
||||
ATOM 6074 C CA ? GLN Cxp 250 ? 32.379 59.113 21.742 0.00 0 477 C
|
||||
ATOM 6075 C C ? GLN Cxp 250 ? 32.267 59.313 20.253 0.00 0 477 C
|
||||
ATOM 6077 C CB ? GLN Cxp 250 ? 32.446 60.499 22.399 0.00 0 477 C
|
||||
ATOM 6079 C CD ? GLN Cxp 250 ? 30.937 59.813 24.310 0.00 0 477 C
|
||||
ATOM 6080 O OE1 ? GLN Cxp 250 ? 29.834 60.326 24.154 0.00 0 477 C
|
||||
ATOM 6081 N NE2 ? GLN Cxp 250 ? 31.091 58.611 24.841 0.00 0 477 C
|
||||
ATOM 6082 N N ? TRP Cxp 251 ? 31.055 59.150 19.729 -5.47 0 478 C
|
||||
ATOM 6083 C CA ? TRP Cxp 251 ? 30.842 59.327 18.303 0.00 0 478 C
|
||||
ATOM 6086 C CB ? TRP Cxp 251 ? 29.388 59.027 17.928 0.00 0 478 C
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 46:
|
||||
6 - Hydrophobicity Score : 32.0000
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 4.2500
|
||||
9 - Pocket volume (Monte Carlo) : 371.8515
|
||||
9 - Pocket volume (Monte Carlo) : 367.4130
|
||||
10 -Pocket volume (convex hull) : 42.9375
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 4.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,31 +37,32 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3384 C CZ . PHE B . 174 ? 14.646 45.110 33.701 0.00 0 B
|
||||
ATOM 3100 N NH1 . ARG B . 135 ? 10.479 49.242 35.166 0.00 0 B
|
||||
ATOM 3101 N NH2 . ARG B . 135 ? 8.718 47.763 35.554 -1.01 0 B
|
||||
ATOM 3503 C CE1 . PHE B . 189 ? 11.607 44.281 36.188 0.00 0 B
|
||||
ATOM 3485 O O . ASN B . 187 ? 8.494 42.697 34.760 -1.88 0 B
|
||||
ATOM 3486 C CB . ASN B . 187 ? 10.069 41.398 32.733 0.00 0 B
|
||||
ATOM 3488 O OD1 . ASN B . 187 ? 12.383 40.631 32.241 -1.07 0 B
|
||||
ATOM 3347 N ND1 . HIS B . 169 ? 15.399 41.864 29.978 -2.19 0 B
|
||||
ATOM 3349 C CE1 . HIS B . 169 ? 14.459 40.980 29.690 0.00 0 B
|
||||
ATOM 3487 C CG . ASN B . 187 ? 11.180 40.674 31.870 0.00 0 B
|
||||
ATOM 1367 O O . ALA A . 185 ? 11.392 41.160 27.885 0.00 0 A
|
||||
ATOM 3364 C CB . ALA B . 172 ? 15.959 47.081 30.587 0.00 0 B
|
||||
ATOM 1376 C CD2 . TYR A . 186 ? 8.373 42.814 26.824 0.00 0 A
|
||||
ATOM 1378 C CE2 . TYR A . 186 ? 8.638 44.185 26.538 0.00 0 A
|
||||
ATOM 3382 C CE1 . PHE B . 174 ? 15.273 43.909 33.319 0.00 0 B
|
||||
ATOM 3354 O O . ALA B . 170 ? 15.548 45.380 26.780 0.00 0 B
|
||||
ATOM 3344 O O . HIS B . 169 ? 16.987 44.273 29.044 0.00 0 B
|
||||
ATOM 3360 N N . ALA B . 172 ? 17.214 47.003 28.401 0.00 0 B
|
||||
ATOM 3358 C C . GLY B . 171 ? 17.637 47.751 27.365 0.00 0 B
|
||||
ATOM 1704 O OE2 . GLU A . 226 ? 13.795 49.067 21.782 -0.14 0 A
|
||||
ATOM 1380 O OH . TYR A . 186 ? 9.044 45.902 24.895 0.00 0 A
|
||||
ATOM 1670 O OH . TYR A . 222 ? 13.311 44.900 22.966 -3.21 0 A
|
||||
ATOM 1368 C CB . ALA A . 185 ? 12.114 42.514 24.956 0.00 0 A
|
||||
ATOM 1703 O OE1 . GLU A . 226 ? 15.852 48.909 22.593 -1.88 0 A
|
||||
ATOM 3357 C CA . GLY B . 171 ? 17.630 47.061 26.020 0.00 0 B
|
||||
ATOM 3359 O O . GLY B . 171 ? 18.014 48.939 27.448 0.00 0 B
|
||||
ATOM 3384 C CZ ? PHE Bxp 174 ? 14.646 45.110 33.701 0.00 0 401 B
|
||||
ATOM 3100 N NH1 ? ARG Bxp 135 ? 10.479 49.242 35.166 0.00 0 362 B
|
||||
ATOM 3101 N NH2 ? ARG Bxp 135 ? 8.718 47.763 35.554 -1.01 0 362 B
|
||||
ATOM 3503 C CE1 ? PHE Bxp 189 ? 11.607 44.281 36.188 0.00 0 416 B
|
||||
ATOM 3485 O O ? ASN Bxp 187 ? 8.494 42.697 34.760 -1.88 0 414 B
|
||||
ATOM 3486 C CB ? ASN Bxp 187 ? 10.069 41.398 32.733 0.00 0 414 B
|
||||
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
|
||||
ATOM 3347 N ND1 ? HIS Bxp 169 ? 15.399 41.864 29.978 -2.19 0 396 B
|
||||
ATOM 3349 C CE1 ? HIS Bxp 169 ? 14.459 40.980 29.690 0.00 0 396 B
|
||||
ATOM 3487 C CG ? ASN Bxp 187 ? 11.180 40.674 31.870 0.00 0 414 B
|
||||
ATOM 1367 O O ? ALA Axp 185 ? 11.392 41.160 27.885 0.00 0 412 A
|
||||
ATOM 3364 C CB ? ALA Bxp 172 ? 15.959 47.081 30.587 0.00 0 399 B
|
||||
ATOM 1376 C CD2 ? TYR Axp 186 ? 8.373 42.814 26.824 0.00 0 413 A
|
||||
ATOM 1378 C CE2 ? TYR Axp 186 ? 8.638 44.185 26.538 0.00 0 413 A
|
||||
ATOM 3382 C CE1 ? PHE Bxp 174 ? 15.273 43.909 33.319 0.00 0 401 B
|
||||
ATOM 3354 O O ? ALA Bxp 170 ? 15.548 45.380 26.780 0.00 0 397 B
|
||||
ATOM 3344 O O ? HIS Bxp 169 ? 16.987 44.273 29.044 0.00 0 396 B
|
||||
ATOM 3360 N N ? ALA Bxp 172 ? 17.214 47.003 28.401 0.00 0 399 B
|
||||
ATOM 3358 C C ? GLY Bxp 171 ? 17.637 47.751 27.365 0.00 0 398 B
|
||||
ATOM 1704 O OE2 ? GLU Axp 226 ? 13.795 49.067 21.782 -0.14 0 453 A
|
||||
ATOM 1380 O OH ? TYR Axp 186 ? 9.044 45.902 24.895 0.00 0 413 A
|
||||
ATOM 1670 O OH ? TYR Axp 222 ? 13.311 44.900 22.966 -3.21 0 449 A
|
||||
ATOM 1368 C CB ? ALA Axp 185 ? 12.114 42.514 24.956 0.00 0 412 A
|
||||
ATOM 1703 O OE1 ? GLU Axp 226 ? 15.852 48.909 22.593 -1.88 0 453 A
|
||||
ATOM 3357 C CA ? GLY Bxp 171 ? 17.630 47.061 26.020 0.00 0 398 B
|
||||
ATOM 3359 O O ? GLY Bxp 171 ? 18.014 48.939 27.448 0.00 0 398 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,49 +15,50 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 1365 C CA . ALA A . 185 ? 12.527 41.252 25.793 0.00 0 A
|
||||
ATOM 1366 C C . ALA A . 185 ? 11.392 40.791 26.706 0.00 0 A
|
||||
ATOM 1367 O O . ALA A . 185 ? 11.392 41.160 27.885 0.00 0 A
|
||||
ATOM 1368 C CB . ALA A . 185 ? 12.114 42.514 24.956 0.00 0 A
|
||||
ATOM 1376 C CD2 . TYR A . 186 ? 8.373 42.814 26.824 0.00 0 A
|
||||
ATOM 1378 C CE2 . TYR A . 186 ? 8.638 44.185 26.538 0.00 0 A
|
||||
ATOM 1379 C CZ . TYR A . 186 ? 8.799 44.572 25.212 0.00 0 A
|
||||
ATOM 1380 O OH . TYR A . 186 ? 9.044 45.902 24.895 0.00 0 A
|
||||
ATOM 1668 C CE2 . TYR A . 222 ? 15.680 45.404 23.162 0.00 0 A
|
||||
ATOM 1669 C CZ . TYR A . 222 ? 14.664 44.476 22.986 0.00 0 A
|
||||
ATOM 1670 O OH . TYR A . 222 ? 13.311 44.900 22.966 -3.21 0 A
|
||||
ATOM 1702 C CD . GLU A . 226 ? 15.052 49.035 21.618 0.00 0 A
|
||||
ATOM 1703 O OE1 . GLU A . 226 ? 15.852 48.909 22.593 -1.88 0 A
|
||||
ATOM 1704 O OE2 . GLU A . 226 ? 13.795 49.067 21.782 -0.14 0 A
|
||||
ATOM 3099 C CZ . ARG B . 135 ? 9.680 48.564 36.008 0.00 0 B
|
||||
ATOM 3100 N NH1 . ARG B . 135 ? 10.479 49.242 35.166 0.00 0 B
|
||||
ATOM 3101 N NH2 . ARG B . 135 ? 8.718 47.763 35.554 -1.01 0 B
|
||||
ATOM 3343 C C . HIS B . 169 ? 17.666 43.282 28.628 0.00 0 B
|
||||
ATOM 3344 O O . HIS B . 169 ? 16.987 44.273 29.044 0.00 0 B
|
||||
ATOM 3347 N ND1 . HIS B . 169 ? 15.399 41.864 29.978 -2.19 0 B
|
||||
ATOM 3349 C CE1 . HIS B . 169 ? 14.459 40.980 29.690 0.00 0 B
|
||||
ATOM 3353 C C . ALA B . 170 ? 16.618 44.867 26.428 0.00 0 B
|
||||
ATOM 3354 O O . ALA B . 170 ? 15.548 45.380 26.780 0.00 0 B
|
||||
ATOM 3355 C CB . ALA B . 170 ? 15.447 42.648 26.503 0.00 0 B
|
||||
ATOM 3356 N N . GLY B . 171 ? 17.695 45.590 26.124 0.00 0 B
|
||||
ATOM 3357 C CA . GLY B . 171 ? 17.630 47.061 26.020 0.00 0 B
|
||||
ATOM 3358 C C . GLY B . 171 ? 17.637 47.751 27.365 0.00 0 B
|
||||
ATOM 3359 O O . GLY B . 171 ? 18.014 48.939 27.448 0.00 0 B
|
||||
ATOM 3360 N N . ALA B . 172 ? 17.214 47.003 28.401 0.00 0 B
|
||||
ATOM 3361 C CA . ALA B . 172 ? 17.272 47.417 29.833 0.00 0 B
|
||||
ATOM 3364 C CB . ALA B . 172 ? 15.959 47.081 30.587 0.00 0 B
|
||||
ATOM 3382 C CE1 . PHE B . 174 ? 15.273 43.909 33.319 0.00 0 B
|
||||
ATOM 3383 C CE2 . PHE B . 174 ? 15.221 45.900 34.664 0.00 0 B
|
||||
ATOM 3384 C CZ . PHE B . 174 ? 14.646 45.110 33.701 0.00 0 B
|
||||
ATOM 3483 C CA . ASN B . 187 ? 10.017 40.881 34.189 0.00 0 B
|
||||
ATOM 3484 C C . ASN B . 187 ? 8.902 41.558 35.032 0.00 0 B
|
||||
ATOM 3485 O O . ASN B . 187 ? 8.494 42.697 34.760 -1.88 0 B
|
||||
ATOM 3486 C CB . ASN B . 187 ? 10.069 41.398 32.733 0.00 0 B
|
||||
ATOM 3487 C CG . ASN B . 187 ? 11.180 40.674 31.870 0.00 0 B
|
||||
ATOM 3488 O OD1 . ASN B . 187 ? 12.383 40.631 32.241 -1.07 0 B
|
||||
ATOM 3489 N ND2 . ASN B . 187 ? 10.757 40.091 30.728 -2.19 0 B
|
||||
ATOM 3501 C CD1 . PHE B . 189 ? 10.366 44.594 36.738 0.00 0 B
|
||||
ATOM 3503 C CE1 . PHE B . 189 ? 11.607 44.281 36.188 0.00 0 B
|
||||
ATOM 3505 C CZ . PHE B . 189 ? 12.791 44.477 36.970 0.00 0 B
|
||||
ATOM 1365 C CA ? ALA Axp 185 ? 12.527 41.252 25.793 0.00 0 412 A
|
||||
ATOM 1366 C C ? ALA Axp 185 ? 11.392 40.791 26.706 0.00 0 412 A
|
||||
ATOM 1367 O O ? ALA Axp 185 ? 11.392 41.160 27.885 0.00 0 412 A
|
||||
ATOM 1368 C CB ? ALA Axp 185 ? 12.114 42.514 24.956 0.00 0 412 A
|
||||
ATOM 1376 C CD2 ? TYR Axp 186 ? 8.373 42.814 26.824 0.00 0 413 A
|
||||
ATOM 1378 C CE2 ? TYR Axp 186 ? 8.638 44.185 26.538 0.00 0 413 A
|
||||
ATOM 1379 C CZ ? TYR Axp 186 ? 8.799 44.572 25.212 0.00 0 413 A
|
||||
ATOM 1380 O OH ? TYR Axp 186 ? 9.044 45.902 24.895 0.00 0 413 A
|
||||
ATOM 1668 C CE2 ? TYR Axp 222 ? 15.680 45.404 23.162 0.00 0 449 A
|
||||
ATOM 1669 C CZ ? TYR Axp 222 ? 14.664 44.476 22.986 0.00 0 449 A
|
||||
ATOM 1670 O OH ? TYR Axp 222 ? 13.311 44.900 22.966 -3.21 0 449 A
|
||||
ATOM 1702 C CD ? GLU Axp 226 ? 15.052 49.035 21.618 0.00 0 453 A
|
||||
ATOM 1703 O OE1 ? GLU Axp 226 ? 15.852 48.909 22.593 -1.88 0 453 A
|
||||
ATOM 1704 O OE2 ? GLU Axp 226 ? 13.795 49.067 21.782 -0.14 0 453 A
|
||||
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 3101 N NH2 ? ARG Bxp 135 ? 8.718 47.763 35.554 -1.01 0 362 B
|
||||
ATOM 3343 C C ? HIS Bxp 169 ? 17.666 43.282 28.628 0.00 0 396 B
|
||||
ATOM 3344 O O ? HIS Bxp 169 ? 16.987 44.273 29.044 0.00 0 396 B
|
||||
ATOM 3347 N ND1 ? HIS Bxp 169 ? 15.399 41.864 29.978 -2.19 0 396 B
|
||||
ATOM 3349 C CE1 ? HIS Bxp 169 ? 14.459 40.980 29.690 0.00 0 396 B
|
||||
ATOM 3353 C C ? ALA Bxp 170 ? 16.618 44.867 26.428 0.00 0 397 B
|
||||
ATOM 3354 O O ? ALA Bxp 170 ? 15.548 45.380 26.780 0.00 0 397 B
|
||||
ATOM 3355 C CB ? ALA Bxp 170 ? 15.447 42.648 26.503 0.00 0 397 B
|
||||
ATOM 3356 N N ? GLY Bxp 171 ? 17.695 45.590 26.124 0.00 0 398 B
|
||||
ATOM 3357 C CA ? GLY Bxp 171 ? 17.630 47.061 26.020 0.00 0 398 B
|
||||
ATOM 3358 C C ? GLY Bxp 171 ? 17.637 47.751 27.365 0.00 0 398 B
|
||||
ATOM 3359 O O ? GLY Bxp 171 ? 18.014 48.939 27.448 0.00 0 398 B
|
||||
ATOM 3360 N N ? ALA Bxp 172 ? 17.214 47.003 28.401 0.00 0 399 B
|
||||
ATOM 3361 C CA ? ALA Bxp 172 ? 17.272 47.417 29.833 0.00 0 399 B
|
||||
ATOM 3364 C CB ? ALA Bxp 172 ? 15.959 47.081 30.587 0.00 0 399 B
|
||||
ATOM 3382 C CE1 ? PHE Bxp 174 ? 15.273 43.909 33.319 0.00 0 401 B
|
||||
ATOM 3383 C CE2 ? PHE Bxp 174 ? 15.221 45.900 34.664 0.00 0 401 B
|
||||
ATOM 3384 C CZ ? PHE Bxp 174 ? 14.646 45.110 33.701 0.00 0 401 B
|
||||
ATOM 3483 C CA ? ASN Bxp 187 ? 10.017 40.881 34.189 0.00 0 414 B
|
||||
ATOM 3484 C C ? ASN Bxp 187 ? 8.902 41.558 35.032 0.00 0 414 B
|
||||
ATOM 3485 O O ? ASN Bxp 187 ? 8.494 42.697 34.760 -1.88 0 414 B
|
||||
ATOM 3486 C CB ? ASN Bxp 187 ? 10.069 41.398 32.733 0.00 0 414 B
|
||||
ATOM 3487 C CG ? ASN Bxp 187 ? 11.180 40.674 31.870 0.00 0 414 B
|
||||
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
|
||||
ATOM 3489 N ND2 ? ASN Bxp 187 ? 10.757 40.091 30.728 -2.19 0 414 B
|
||||
ATOM 3501 C CD1 ? PHE Bxp 189 ? 10.366 44.594 36.738 0.00 0 416 B
|
||||
ATOM 3503 C CE1 ? PHE Bxp 189 ? 11.607 44.281 36.188 0.00 0 416 B
|
||||
ATOM 3505 C CZ ? PHE Bxp 189 ? 12.791 44.477 36.970 0.00 0 416 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 47:
|
||||
6 - Hydrophobicity Score : 16.8333
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 6.1667
|
||||
9 - Pocket volume (Monte Carlo) : 235.6925
|
||||
9 - Pocket volume (Monte Carlo) : 236.5735
|
||||
10 -Pocket volume (convex hull) : 5.7464
|
||||
11 - Charge Score : 1
|
||||
12 - Local hydrophobic density Score : 1.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,21 +37,22 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 8180 N N . TRP D . 251 ? 28.739 15.556 41.119 -4.37 0 D
|
||||
ATOM 8178 O OE1 . GLN D . 250 ? 27.483 14.463 37.031 -1.21 0 D
|
||||
ATOM 8019 N NH2 . ARG D . 230 ? 28.652 19.180 41.632 0.00 0 D
|
||||
ATOM 8172 C CA . GLN D . 250 ? 30.091 15.426 39.094 0.00 0 D
|
||||
ATOM 8179 N NE2 . GLN D . 250 ? 28.626 15.773 35.556 0.00 0 D
|
||||
ATOM 8160 O O . TRP D . 249 ? 30.795 17.904 40.024 0.00 0 D
|
||||
ATOM 8016 N NE . ARG D . 230 ? 29.923 20.631 40.375 -1.09 0 D
|
||||
ATOM 8144 N NH1 . ARG D . 246 ? 28.330 22.273 34.849 0.00 0 D
|
||||
ATOM 8017 C CZ . ARG D . 230 ? 29.005 20.440 41.332 0.00 0 D
|
||||
ATOM 8014 C CG . ARG D . 230 ? 29.589 22.666 38.965 0.00 0 D
|
||||
ATOM 8138 O O . ARG D . 246 ? 31.809 17.734 36.185 -1.07 0 D
|
||||
ATOM 7995 O OD1 . ASP D . 228 ? 23.937 20.166 41.574 0.00 0 D
|
||||
ATOM 8184 C CB . TRP D . 251 ? 27.124 15.802 42.940 0.00 0 D
|
||||
ATOM 7993 C CB . ASP D . 228 ? 23.909 22.355 40.719 0.00 0 D
|
||||
ATOM 7994 C CG . ASP D . 228 ? 23.230 21.073 41.099 0.00 0 D
|
||||
ATOM 7992 O O . ASP D . 228 ? 25.989 24.005 39.797 -2.14 0 D
|
||||
ATOM 8180 N N ? TRP Dxp 251 ? 28.739 15.556 41.119 -4.37 0 478 D
|
||||
ATOM 8178 O OE1 ? GLN Dxp 250 ? 27.483 14.463 37.031 -1.21 0 477 D
|
||||
ATOM 8019 N NH2 ? ARG Dxp 230 ? 28.652 19.180 41.632 0.00 0 457 D
|
||||
ATOM 8172 C CA ? GLN Dxp 250 ? 30.091 15.426 39.094 0.00 0 477 D
|
||||
ATOM 8179 N NE2 ? GLN Dxp 250 ? 28.626 15.773 35.556 0.00 0 477 D
|
||||
ATOM 8160 O O ? TRP Dxp 249 ? 30.795 17.904 40.024 0.00 0 476 D
|
||||
ATOM 8016 N NE ? ARG Dxp 230 ? 29.923 20.631 40.375 -1.09 0 457 D
|
||||
ATOM 8144 N NH1 ? ARG Dxp 246 ? 28.330 22.273 34.849 0.00 0 473 D
|
||||
ATOM 8017 C CZ ? ARG Dxp 230 ? 29.005 20.440 41.332 0.00 0 457 D
|
||||
ATOM 8014 C CG ? ARG Dxp 230 ? 29.589 22.666 38.965 0.00 0 457 D
|
||||
ATOM 8138 O O ? ARG Dxp 246 ? 31.809 17.734 36.185 -1.07 0 473 D
|
||||
ATOM 7995 O OD1 ? ASP Dxp 228 ? 23.937 20.166 41.574 0.00 0 455 D
|
||||
ATOM 8184 C CB ? TRP Dxp 251 ? 27.124 15.802 42.940 0.00 0 478 D
|
||||
ATOM 7993 C CB ? ASP Dxp 228 ? 23.909 22.355 40.719 0.00 0 455 D
|
||||
ATOM 7994 C CG ? ASP Dxp 228 ? 23.230 21.073 41.099 0.00 0 455 D
|
||||
ATOM 7992 O O ? ASP Dxp 228 ? 25.989 24.005 39.797 -2.14 0 455 D
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,40 +15,41 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7990 C CA . ASP D . 228 ? 25.068 22.711 41.653 0.00 0 D
|
||||
ATOM 7991 C C . ASP D . 228 ? 25.867 23.894 41.038 0.00 0 D
|
||||
ATOM 7992 O O . ASP D . 228 ? 25.989 24.005 39.797 -2.14 0 D
|
||||
ATOM 7993 C CB . ASP D . 228 ? 23.909 22.355 40.719 0.00 0 D
|
||||
ATOM 7994 C CG . ASP D . 228 ? 23.230 21.073 41.099 0.00 0 D
|
||||
ATOM 7995 O OD1 . ASP D . 228 ? 23.937 20.166 41.574 0.00 0 D
|
||||
ATOM 7996 O OD2 . ASP D . 228 ? 21.973 20.977 40.980 0.00 0 D
|
||||
ATOM 8014 C CG . ARG D . 230 ? 29.589 22.666 38.965 0.00 0 D
|
||||
ATOM 8015 C CD . ARG D . 230 ? 30.466 21.926 39.894 0.00 0 D
|
||||
ATOM 8016 N NE . ARG D . 230 ? 29.923 20.631 40.375 -1.09 0 D
|
||||
ATOM 8017 C CZ . ARG D . 230 ? 29.005 20.440 41.332 0.00 0 D
|
||||
ATOM 8018 N NH1 . ARG D . 230 ? 28.421 21.481 41.969 0.00 0 D
|
||||
ATOM 8019 N NH2 . ARG D . 230 ? 28.652 19.180 41.632 0.00 0 D
|
||||
ATOM 8136 C CA . ARG D . 246 ? 32.491 19.430 34.606 0.00 0 D
|
||||
ATOM 8137 C C . ARG D . 246 ? 32.347 17.982 35.077 0.00 0 D
|
||||
ATOM 8138 O O . ARG D . 246 ? 31.809 17.734 36.185 -1.07 0 D
|
||||
ATOM 8139 C CB . ARG D . 246 ? 31.363 19.756 33.630 0.00 0 D
|
||||
ATOM 8140 C CG . ARG D . 246 ? 31.207 21.192 33.434 0.00 0 D
|
||||
ATOM 8141 C CD . ARG D . 246 ? 31.167 21.798 34.809 0.00 0 D
|
||||
ATOM 8142 N NE . ARG D . 246 ? 30.503 23.078 34.713 0.00 0 D
|
||||
ATOM 8143 C CZ . ARG D . 246 ? 29.189 23.275 34.707 0.00 0 D
|
||||
ATOM 8144 N NH1 . ARG D . 246 ? 28.330 22.273 34.849 0.00 0 D
|
||||
ATOM 8159 C C . TRP D . 249 ? 31.650 17.274 39.388 0.00 0 D
|
||||
ATOM 8160 O O . TRP D . 249 ? 30.795 17.904 40.024 0.00 0 D
|
||||
ATOM 8161 C CB . TRP D . 249 ? 33.047 19.385 39.024 0.00 0 D
|
||||
ATOM 8171 N N . GLN D . 250 ? 31.385 16.077 38.860 0.00 0 D
|
||||
ATOM 8172 C CA . GLN D . 250 ? 30.091 15.426 39.094 0.00 0 D
|
||||
ATOM 8173 C C . GLN D . 250 ? 29.914 15.244 40.586 0.00 0 D
|
||||
ATOM 8175 C CB . GLN D . 250 ? 29.995 14.061 38.378 0.00 0 D
|
||||
ATOM 8177 C CD . GLN D . 250 ? 28.550 14.796 36.486 0.00 0 D
|
||||
ATOM 8178 O OE1 . GLN D . 250 ? 27.483 14.463 37.031 -1.21 0 D
|
||||
ATOM 8179 N NE2 . GLN D . 250 ? 28.626 15.773 35.556 0.00 0 D
|
||||
ATOM 8180 N N . TRP D . 251 ? 28.739 15.556 41.119 -4.37 0 D
|
||||
ATOM 8181 C CA . TRP D . 251 ? 28.564 15.418 42.557 0.00 0 D
|
||||
ATOM 8184 C CB . TRP D . 251 ? 27.124 15.802 42.940 0.00 0 D
|
||||
ATOM 7990 C CA ? ASP Dxp 228 ? 25.068 22.711 41.653 0.00 0 455 D
|
||||
ATOM 7991 C C ? ASP Dxp 228 ? 25.867 23.894 41.038 0.00 0 455 D
|
||||
ATOM 7992 O O ? ASP Dxp 228 ? 25.989 24.005 39.797 -2.14 0 455 D
|
||||
ATOM 7993 C CB ? ASP Dxp 228 ? 23.909 22.355 40.719 0.00 0 455 D
|
||||
ATOM 7994 C CG ? ASP Dxp 228 ? 23.230 21.073 41.099 0.00 0 455 D
|
||||
ATOM 7995 O OD1 ? ASP Dxp 228 ? 23.937 20.166 41.574 0.00 0 455 D
|
||||
ATOM 7996 O OD2 ? ASP Dxp 228 ? 21.973 20.977 40.980 0.00 0 455 D
|
||||
ATOM 8014 C CG ? ARG Dxp 230 ? 29.589 22.666 38.965 0.00 0 457 D
|
||||
ATOM 8015 C CD ? ARG Dxp 230 ? 30.466 21.926 39.894 0.00 0 457 D
|
||||
ATOM 8016 N NE ? ARG Dxp 230 ? 29.923 20.631 40.375 -1.09 0 457 D
|
||||
ATOM 8017 C CZ ? ARG Dxp 230 ? 29.005 20.440 41.332 0.00 0 457 D
|
||||
ATOM 8018 N NH1 ? ARG Dxp 230 ? 28.421 21.481 41.969 0.00 0 457 D
|
||||
ATOM 8019 N NH2 ? ARG Dxp 230 ? 28.652 19.180 41.632 0.00 0 457 D
|
||||
ATOM 8136 C CA ? ARG Dxp 246 ? 32.491 19.430 34.606 0.00 0 473 D
|
||||
ATOM 8137 C C ? ARG Dxp 246 ? 32.347 17.982 35.077 0.00 0 473 D
|
||||
ATOM 8138 O O ? ARG Dxp 246 ? 31.809 17.734 36.185 -1.07 0 473 D
|
||||
ATOM 8139 C CB ? ARG Dxp 246 ? 31.363 19.756 33.630 0.00 0 473 D
|
||||
ATOM 8140 C CG ? ARG Dxp 246 ? 31.207 21.192 33.434 0.00 0 473 D
|
||||
ATOM 8141 C CD ? ARG Dxp 246 ? 31.167 21.798 34.809 0.00 0 473 D
|
||||
ATOM 8142 N NE ? ARG Dxp 246 ? 30.503 23.078 34.713 0.00 0 473 D
|
||||
ATOM 8143 C CZ ? ARG Dxp 246 ? 29.189 23.275 34.707 0.00 0 473 D
|
||||
ATOM 8144 N NH1 ? ARG Dxp 246 ? 28.330 22.273 34.849 0.00 0 473 D
|
||||
ATOM 8159 C C ? TRP Dxp 249 ? 31.650 17.274 39.388 0.00 0 476 D
|
||||
ATOM 8160 O O ? TRP Dxp 249 ? 30.795 17.904 40.024 0.00 0 476 D
|
||||
ATOM 8161 C CB ? TRP Dxp 249 ? 33.047 19.385 39.024 0.00 0 476 D
|
||||
ATOM 8171 N N ? GLN Dxp 250 ? 31.385 16.077 38.860 0.00 0 477 D
|
||||
ATOM 8172 C CA ? GLN Dxp 250 ? 30.091 15.426 39.094 0.00 0 477 D
|
||||
ATOM 8173 C C ? GLN Dxp 250 ? 29.914 15.244 40.586 0.00 0 477 D
|
||||
ATOM 8175 C CB ? GLN Dxp 250 ? 29.995 14.061 38.378 0.00 0 477 D
|
||||
ATOM 8177 C CD ? GLN Dxp 250 ? 28.550 14.796 36.486 0.00 0 477 D
|
||||
ATOM 8178 O OE1 ? GLN Dxp 250 ? 27.483 14.463 37.031 -1.21 0 477 D
|
||||
ATOM 8179 N NE2 ? GLN Dxp 250 ? 28.626 15.773 35.556 0.00 0 477 D
|
||||
ATOM 8180 N N ? TRP Dxp 251 ? 28.739 15.556 41.119 -4.37 0 478 D
|
||||
ATOM 8181 C CA ? TRP Dxp 251 ? 28.564 15.418 42.557 0.00 0 478 D
|
||||
ATOM 8184 C CB ? TRP Dxp 251 ? 27.124 15.802 42.940 0.00 0 478 D
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 48:
|
||||
6 - Hydrophobicity Score : 5.1250
|
||||
7 - Polarity Score : 6
|
||||
8 - Amino Acid based volume Score : 4.8750
|
||||
9 - Pocket volume (Monte Carlo) : 365.7262
|
||||
9 - Pocket volume (Monte Carlo) : 367.9894
|
||||
10 -Pocket volume (convex hull) : 21.3709
|
||||
11 - Charge Score : -2
|
||||
12 - Local hydrophobic density Score : 6.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,23 +37,24 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6090 N NE1 . TRP C . 251 ? 28.662 59.804 14.394 -6.56 0 C
|
||||
ATOM 6110 C CD . PRO C . 253 ? 33.519 63.884 16.193 0.00 0 C
|
||||
ATOM 5561 C CE1 . TYR C . 186 ? 31.366 62.541 8.374 0.00 0 C
|
||||
ATOM 6103 N ND2 . ASN C . 252 ? 31.388 65.735 16.918 0.00 0 C
|
||||
ATOM 6088 C CD1 . TRP C . 251 ? 28.689 60.127 15.728 0.00 0 C
|
||||
ATOM 6101 C CG . ASN C . 252 ? 30.440 65.556 17.813 0.00 0 C
|
||||
ATOM 6100 C CB . ASN C . 252 ? 30.243 64.137 18.392 0.00 0 C
|
||||
ATOM 6102 O OD1 . ASN C . 252 ? 29.697 66.476 18.171 0.00 0 C
|
||||
ATOM 6097 C CA . ASN C . 252 ? 31.350 63.118 17.975 0.00 0 C
|
||||
ATOM 6085 O O . TRP C . 251 ? 31.838 60.725 16.610 -1.07 0 C
|
||||
ATOM 5850 O OH . TYR C . 222 ? 29.907 57.157 9.562 -7.50 0 C
|
||||
ATOM 6093 C CZ2 . TRP C . 251 ? 29.235 57.738 13.068 0.00 0 C
|
||||
ATOM 5564 O OH . TYR C . 186 ? 29.113 62.297 7.563 0.00 0 C
|
||||
ATOM 5884 O OE2 . GLU C . 226 ? 26.650 56.552 10.125 -2.28 0 C
|
||||
ATOM 5529 C CB . GLU C . 182 ? 34.856 61.945 11.786 0.00 0 C
|
||||
ATOM 5525 N N . GLU C . 182 ? 34.876 59.497 11.935 0.00 0 C
|
||||
ATOM 5522 C CB . PRO C . 181 ? 33.183 57.514 13.410 0.00 0 C
|
||||
ATOM 5526 C CA . GLU C . 182 ? 34.920 60.606 11.023 0.00 0 C
|
||||
ATOM 6090 N NE1 ? TRP Cxp 251 ? 28.662 59.804 14.394 -6.56 0 478 C
|
||||
ATOM 6110 C CD ? PRO Cxp 253 ? 33.519 63.884 16.193 0.00 0 480 C
|
||||
ATOM 5561 C CE1 ? TYR Cxp 186 ? 31.366 62.541 8.374 0.00 0 413 C
|
||||
ATOM 6103 N ND2 ? ASN Cxp 252 ? 31.388 65.735 16.918 0.00 0 479 C
|
||||
ATOM 6088 C CD1 ? TRP Cxp 251 ? 28.689 60.127 15.728 0.00 0 478 C
|
||||
ATOM 6101 C CG ? ASN Cxp 252 ? 30.440 65.556 17.813 0.00 0 479 C
|
||||
ATOM 6100 C CB ? ASN Cxp 252 ? 30.243 64.137 18.392 0.00 0 479 C
|
||||
ATOM 6102 O OD1 ? ASN Cxp 252 ? 29.697 66.476 18.171 0.00 0 479 C
|
||||
ATOM 6097 C CA ? ASN Cxp 252 ? 31.350 63.118 17.975 0.00 0 479 C
|
||||
ATOM 6085 O O ? TRP Cxp 251 ? 31.838 60.725 16.610 -1.07 0 478 C
|
||||
ATOM 5850 O OH ? TYR Cxp 222 ? 29.907 57.157 9.562 -7.50 0 449 C
|
||||
ATOM 6093 C CZ2 ? TRP Cxp 251 ? 29.235 57.738 13.068 0.00 0 478 C
|
||||
ATOM 5564 O OH ? TYR Cxp 186 ? 29.113 62.297 7.563 0.00 0 413 C
|
||||
ATOM 5884 O OE2 ? GLU Cxp 226 ? 26.650 56.552 10.125 -2.28 0 453 C
|
||||
ATOM 5529 C CB ? GLU Cxp 182 ? 34.856 61.945 11.786 0.00 0 409 C
|
||||
ATOM 5525 N N ? GLU Cxp 182 ? 34.876 59.497 11.935 0.00 0 409 C
|
||||
ATOM 5522 C CB ? PRO Cxp 181 ? 33.183 57.514 13.410 0.00 0 408 C
|
||||
ATOM 5526 C CA ? GLU Cxp 182 ? 34.920 60.606 11.023 0.00 0 409 C
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,38 +15,39 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5519 C CA . PRO C . 181 ? 34.373 57.163 12.526 0.00 0 C
|
||||
ATOM 5520 C C . PRO C . 181 ? 34.590 58.277 11.491 0.00 0 C
|
||||
ATOM 5521 O O . PRO C . 181 ? 34.571 57.998 10.278 0.00 0 C
|
||||
ATOM 5522 C CB . PRO C . 181 ? 33.183 57.514 13.410 0.00 0 C
|
||||
ATOM 5525 N N . GLU C . 182 ? 34.876 59.497 11.935 0.00 0 C
|
||||
ATOM 5526 C CA . GLU C . 182 ? 34.920 60.606 11.023 0.00 0 C
|
||||
ATOM 5529 C CB . GLU C . 182 ? 34.856 61.945 11.786 0.00 0 C
|
||||
ATOM 5532 O OE1 . GLU C . 182 ? 35.570 61.003 14.365 0.00 0 C
|
||||
ATOM 5552 C CB . ALA C . 185 ? 32.614 58.824 7.353 0.00 0 C
|
||||
ATOM 5559 C CD1 . TYR C . 186 ? 32.727 62.743 8.126 0.00 0 C
|
||||
ATOM 5561 C CE1 . TYR C . 186 ? 31.366 62.541 8.374 0.00 0 C
|
||||
ATOM 5563 C CZ . TYR C . 186 ? 30.462 62.498 7.317 0.00 0 C
|
||||
ATOM 5564 O OH . TYR C . 186 ? 29.113 62.297 7.563 0.00 0 C
|
||||
ATOM 5847 C CE1 . TYR C . 222 ? 31.812 55.701 9.755 0.00 0 C
|
||||
ATOM 5849 C CZ . TYR C . 222 ? 30.448 55.879 9.551 0.00 0 C
|
||||
ATOM 5850 O OH . TYR C . 222 ? 29.907 57.157 9.562 -7.50 0 C
|
||||
ATOM 5884 O OE2 . GLU C . 226 ? 26.650 56.552 10.125 -2.28 0 C
|
||||
ATOM 6084 C C . TRP C . 251 ? 31.278 60.671 17.720 0.00 0 C
|
||||
ATOM 6085 O O . TRP C . 251 ? 31.838 60.725 16.610 -1.07 0 C
|
||||
ATOM 6088 C CD1 . TRP C . 251 ? 28.689 60.127 15.728 0.00 0 C
|
||||
ATOM 6089 C CD2 . TRP C . 251 ? 29.435 58.017 15.504 0.00 0 C
|
||||
ATOM 6090 N NE1 . TRP C . 251 ? 28.662 59.804 14.394 -6.56 0 C
|
||||
ATOM 6091 C CE2 . TRP C . 251 ? 29.097 58.506 14.232 0.00 0 C
|
||||
ATOM 6093 C CZ2 . TRP C . 251 ? 29.235 57.738 13.068 0.00 0 C
|
||||
ATOM 6095 C CH2 . TRP C . 251 ? 29.729 56.456 13.190 0.00 0 C
|
||||
ATOM 6096 N N . ASN C . 252 ? 30.975 61.754 18.422 -2.19 0 C
|
||||
ATOM 6097 C CA . ASN C . 252 ? 31.350 63.118 17.975 0.00 0 C
|
||||
ATOM 6100 C CB . ASN C . 252 ? 30.243 64.137 18.392 0.00 0 C
|
||||
ATOM 6101 C CG . ASN C . 252 ? 30.440 65.556 17.813 0.00 0 C
|
||||
ATOM 6102 O OD1 . ASN C . 252 ? 29.697 66.476 18.171 0.00 0 C
|
||||
ATOM 6103 N ND2 . ASN C . 252 ? 31.388 65.735 16.918 0.00 0 C
|
||||
ATOM 6109 C CG . PRO C . 253 ? 34.616 64.790 15.740 0.00 0 C
|
||||
ATOM 6110 C CD . PRO C . 253 ? 33.519 63.884 16.193 0.00 0 C
|
||||
ATOM 5519 C CA ? PRO Cxp 181 ? 34.373 57.163 12.526 0.00 0 408 C
|
||||
ATOM 5520 C C ? PRO Cxp 181 ? 34.590 58.277 11.491 0.00 0 408 C
|
||||
ATOM 5521 O O ? PRO Cxp 181 ? 34.571 57.998 10.278 0.00 0 408 C
|
||||
ATOM 5522 C CB ? PRO Cxp 181 ? 33.183 57.514 13.410 0.00 0 408 C
|
||||
ATOM 5525 N N ? GLU Cxp 182 ? 34.876 59.497 11.935 0.00 0 409 C
|
||||
ATOM 5526 C CA ? GLU Cxp 182 ? 34.920 60.606 11.023 0.00 0 409 C
|
||||
ATOM 5529 C CB ? GLU Cxp 182 ? 34.856 61.945 11.786 0.00 0 409 C
|
||||
ATOM 5532 O OE1 ? GLU Cxp 182 ? 35.570 61.003 14.365 0.00 0 409 C
|
||||
ATOM 5552 C CB ? ALA Cxp 185 ? 32.614 58.824 7.353 0.00 0 412 C
|
||||
ATOM 5559 C CD1 ? TYR Cxp 186 ? 32.727 62.743 8.126 0.00 0 413 C
|
||||
ATOM 5561 C CE1 ? TYR Cxp 186 ? 31.366 62.541 8.374 0.00 0 413 C
|
||||
ATOM 5563 C CZ ? TYR Cxp 186 ? 30.462 62.498 7.317 0.00 0 413 C
|
||||
ATOM 5564 O OH ? TYR Cxp 186 ? 29.113 62.297 7.563 0.00 0 413 C
|
||||
ATOM 5847 C CE1 ? TYR Cxp 222 ? 31.812 55.701 9.755 0.00 0 449 C
|
||||
ATOM 5849 C CZ ? TYR Cxp 222 ? 30.448 55.879 9.551 0.00 0 449 C
|
||||
ATOM 5850 O OH ? TYR Cxp 222 ? 29.907 57.157 9.562 -7.50 0 449 C
|
||||
ATOM 5884 O OE2 ? GLU Cxp 226 ? 26.650 56.552 10.125 -2.28 0 453 C
|
||||
ATOM 6084 C C ? TRP Cxp 251 ? 31.278 60.671 17.720 0.00 0 478 C
|
||||
ATOM 6085 O O ? TRP Cxp 251 ? 31.838 60.725 16.610 -1.07 0 478 C
|
||||
ATOM 6088 C CD1 ? TRP Cxp 251 ? 28.689 60.127 15.728 0.00 0 478 C
|
||||
ATOM 6089 C CD2 ? TRP Cxp 251 ? 29.435 58.017 15.504 0.00 0 478 C
|
||||
ATOM 6090 N NE1 ? TRP Cxp 251 ? 28.662 59.804 14.394 -6.56 0 478 C
|
||||
ATOM 6091 C CE2 ? TRP Cxp 251 ? 29.097 58.506 14.232 0.00 0 478 C
|
||||
ATOM 6093 C CZ2 ? TRP Cxp 251 ? 29.235 57.738 13.068 0.00 0 478 C
|
||||
ATOM 6095 C CH2 ? TRP Cxp 251 ? 29.729 56.456 13.190 0.00 0 478 C
|
||||
ATOM 6096 N N ? ASN Cxp 252 ? 30.975 61.754 18.422 -2.19 0 479 C
|
||||
ATOM 6097 C CA ? ASN Cxp 252 ? 31.350 63.118 17.975 0.00 0 479 C
|
||||
ATOM 6100 C CB ? ASN Cxp 252 ? 30.243 64.137 18.392 0.00 0 479 C
|
||||
ATOM 6101 C CG ? ASN Cxp 252 ? 30.440 65.556 17.813 0.00 0 479 C
|
||||
ATOM 6102 O OD1 ? ASN Cxp 252 ? 29.697 66.476 18.171 0.00 0 479 C
|
||||
ATOM 6103 N ND2 ? ASN Cxp 252 ? 31.388 65.735 16.918 0.00 0 479 C
|
||||
ATOM 6109 C CG ? PRO Cxp 253 ? 34.616 64.790 15.740 0.00 0 480 C
|
||||
ATOM 6110 C CD ? PRO Cxp 253 ? 33.519 63.884 16.193 0.00 0 480 C
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 49:
|
||||
6 - Hydrophobicity Score : 16.1000
|
||||
7 - Polarity Score : 7
|
||||
8 - Amino Acid based volume Score : 4.1000
|
||||
9 - Pocket volume (Monte Carlo) : 286.3038
|
||||
9 - Pocket volume (Monte Carlo) : 292.2672
|
||||
10 -Pocket volume (convex hull) : 9.8613
|
||||
11 - Charge Score : 0
|
||||
12 - Local hydrophobic density Score : 9.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,24 +37,25 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 5034 O OH . TYR C . 115 ? 58.344 55.157 34.164 0.00 0 C
|
||||
ATOM 4672 N ND2 . ASN C . 70 ? 57.355 58.362 28.976 -1.51 0 C
|
||||
ATOM 4662 C CB . PRO C . 69 ? 60.450 61.969 29.102 0.00 0 C
|
||||
ATOM 5304 C CD1 . LEU C . 149 ? 60.517 55.841 29.996 0.00 0 C
|
||||
ATOM 5054 C CG2 . THR C . 118 ? 50.753 58.830 33.830 0.00 0 C
|
||||
ATOM 6221 O OE2 . GLU C . 267 ? 52.076 62.217 36.301 0.00 0 C
|
||||
ATOM 4671 O OD1 . ASN C . 70 ? 56.558 60.443 29.009 -2.95 0 C
|
||||
ATOM 5083 O OG . SER C . 122 ? 53.863 62.829 29.598 -1.88 0 C
|
||||
ATOM 5062 O OE1 . GLN C . 119 ? 57.260 55.570 30.506 0.00 0 C
|
||||
ATOM 5082 C CB . SER C . 122 ? 52.804 61.909 29.576 0.00 0 C
|
||||
ATOM 5056 C CA . GLN C . 119 ? 53.373 57.737 29.841 0.00 0 C
|
||||
ATOM 6190 C CE1 . HIS C . 263 ? 50.909 62.392 32.500 0.00 0 C
|
||||
ATOM 5060 C CG . GLN C . 119 ? 55.079 56.302 31.129 0.00 0 C
|
||||
ATOM 5031 C CE1 . TYR C . 115 ? 56.013 55.650 34.641 0.00 0 C
|
||||
ATOM 6246 C CE2 . PHE C . 270 ? 53.034 56.148 37.807 0.00 0 C
|
||||
ATOM 5029 C CD1 . TYR C . 115 ? 54.651 55.066 34.834 0.00 0 C
|
||||
ATOM 6244 C CD2 . PHE C . 270 ? 51.777 56.759 37.716 0.00 0 C
|
||||
ATOM 5055 N N . GLN C . 119 ? 52.290 57.266 30.681 0.00 0 C
|
||||
ATOM 5051 O O . THR C . 118 ? 51.101 59.170 30.426 0.00 0 C
|
||||
ATOM 5034 O OH ? TYR Cxp 115 ? 58.344 55.157 34.164 0.00 0 342 C
|
||||
ATOM 4672 N ND2 ? ASN Cxp 70 ? 57.355 58.362 28.976 -1.51 0 297 C
|
||||
ATOM 4662 C CB ? PRO Cxp 69 ? 60.450 61.969 29.102 0.00 0 296 C
|
||||
ATOM 5304 C CD1 ? LEU Cxp 149 ? 60.517 55.841 29.996 0.00 0 376 C
|
||||
ATOM 5054 C CG2 ? THR Cxp 118 ? 50.753 58.830 33.830 0.00 0 345 C
|
||||
ATOM 6221 O OE2 ? GLU Cxp 267 ? 52.076 62.217 36.301 0.00 0 494 C
|
||||
ATOM 4671 O OD1 ? ASN Cxp 70 ? 56.558 60.443 29.009 -2.95 0 297 C
|
||||
ATOM 5083 O OG ? SER Cxp 122 ? 53.863 62.829 29.598 -1.88 0 349 C
|
||||
ATOM 5062 O OE1 ? GLN Cxp 119 ? 57.260 55.570 30.506 0.00 0 346 C
|
||||
ATOM 5082 C CB ? SER Cxp 122 ? 52.804 61.909 29.576 0.00 0 349 C
|
||||
ATOM 5056 C CA ? GLN Cxp 119 ? 53.373 57.737 29.841 0.00 0 346 C
|
||||
ATOM 6190 C CE1 ? HIS Cxp 263 ? 50.909 62.392 32.500 0.00 0 490 C
|
||||
ATOM 5060 C CG ? GLN Cxp 119 ? 55.079 56.302 31.129 0.00 0 346 C
|
||||
ATOM 5031 C CE1 ? TYR Cxp 115 ? 56.013 55.650 34.641 0.00 0 342 C
|
||||
ATOM 6246 C CE2 ? PHE Cxp 270 ? 53.034 56.148 37.807 0.00 0 497 C
|
||||
ATOM 5029 C CD1 ? TYR Cxp 115 ? 54.651 55.066 34.834 0.00 0 342 C
|
||||
ATOM 6244 C CD2 ? PHE Cxp 270 ? 51.777 56.759 37.716 0.00 0 497 C
|
||||
ATOM 5055 N N ? GLN Cxp 119 ? 52.290 57.266 30.681 0.00 0 346 C
|
||||
ATOM 5051 O O ? THR Cxp 118 ? 51.101 59.170 30.426 0.00 0 345 C
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,34 +15,35 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 4662 C CB . PRO C . 69 ? 60.450 61.969 29.102 0.00 0 C
|
||||
ATOM 4663 C CG . PRO C . 69 ? 59.635 63.220 29.351 0.00 0 C
|
||||
ATOM 4670 C CG . ASN C . 70 ? 56.825 59.422 28.400 0.00 0 C
|
||||
ATOM 4671 O OD1 . ASN C . 70 ? 56.558 60.443 29.009 -2.95 0 C
|
||||
ATOM 4672 N ND2 . ASN C . 70 ? 57.355 58.362 28.976 -1.51 0 C
|
||||
ATOM 5029 C CD1 . TYR C . 115 ? 54.651 55.066 34.834 0.00 0 C
|
||||
ATOM 5031 C CE1 . TYR C . 115 ? 56.013 55.650 34.641 0.00 0 C
|
||||
ATOM 5033 C CZ . TYR C . 115 ? 57.064 54.762 34.383 0.00 0 C
|
||||
ATOM 5034 O OH . TYR C . 115 ? 58.344 55.157 34.164 0.00 0 C
|
||||
ATOM 5050 C C . THR C . 118 ? 51.225 58.013 30.904 0.00 0 C
|
||||
ATOM 5051 O O . THR C . 118 ? 51.101 59.170 30.426 0.00 0 C
|
||||
ATOM 5052 C CB . THR C . 118 ? 50.506 57.385 33.296 0.00 0 C
|
||||
ATOM 5054 C CG2 . THR C . 118 ? 50.753 58.830 33.830 0.00 0 C
|
||||
ATOM 5055 N N . GLN C . 119 ? 52.290 57.266 30.681 0.00 0 C
|
||||
ATOM 5056 C CA . GLN C . 119 ? 53.373 57.737 29.841 0.00 0 C
|
||||
ATOM 5059 C CB . GLN C . 119 ? 54.455 56.675 29.773 0.00 0 C
|
||||
ATOM 5060 C CG . GLN C . 119 ? 55.079 56.302 31.129 0.00 0 C
|
||||
ATOM 5061 C CD . GLN C . 119 ? 56.136 55.254 30.930 0.00 0 C
|
||||
ATOM 5062 O OE1 . GLN C . 119 ? 57.260 55.570 30.506 0.00 0 C
|
||||
ATOM 5082 C CB . SER C . 122 ? 52.804 61.909 29.576 0.00 0 C
|
||||
ATOM 5083 O OG . SER C . 122 ? 53.863 62.829 29.598 -1.88 0 C
|
||||
ATOM 5304 C CD1 . LEU C . 149 ? 60.517 55.841 29.996 0.00 0 C
|
||||
ATOM 6188 N ND1 . HIS C . 263 ? 49.866 62.125 31.734 0.00 0 C
|
||||
ATOM 6190 C CE1 . HIS C . 263 ? 50.909 62.392 32.500 0.00 0 C
|
||||
ATOM 6191 N NE2 . HIS C . 263 ? 50.876 63.676 32.798 -4.37 0 C
|
||||
ATOM 6219 C CD . GLU C . 267 ? 51.002 62.902 36.116 0.00 0 C
|
||||
ATOM 6221 O OE2 . GLU C . 267 ? 52.076 62.217 36.301 0.00 0 C
|
||||
ATOM 6244 C CD2 . PHE C . 270 ? 51.777 56.759 37.716 0.00 0 C
|
||||
ATOM 6246 C CE2 . PHE C . 270 ? 53.034 56.148 37.807 0.00 0 C
|
||||
ATOM 4662 C CB ? PRO Cxp 69 ? 60.450 61.969 29.102 0.00 0 296 C
|
||||
ATOM 4663 C CG ? PRO Cxp 69 ? 59.635 63.220 29.351 0.00 0 296 C
|
||||
ATOM 4670 C CG ? ASN Cxp 70 ? 56.825 59.422 28.400 0.00 0 297 C
|
||||
ATOM 4671 O OD1 ? ASN Cxp 70 ? 56.558 60.443 29.009 -2.95 0 297 C
|
||||
ATOM 4672 N ND2 ? ASN Cxp 70 ? 57.355 58.362 28.976 -1.51 0 297 C
|
||||
ATOM 5029 C CD1 ? TYR Cxp 115 ? 54.651 55.066 34.834 0.00 0 342 C
|
||||
ATOM 5031 C CE1 ? TYR Cxp 115 ? 56.013 55.650 34.641 0.00 0 342 C
|
||||
ATOM 5033 C CZ ? TYR Cxp 115 ? 57.064 54.762 34.383 0.00 0 342 C
|
||||
ATOM 5034 O OH ? TYR Cxp 115 ? 58.344 55.157 34.164 0.00 0 342 C
|
||||
ATOM 5050 C C ? THR Cxp 118 ? 51.225 58.013 30.904 0.00 0 345 C
|
||||
ATOM 5051 O O ? THR Cxp 118 ? 51.101 59.170 30.426 0.00 0 345 C
|
||||
ATOM 5052 C CB ? THR Cxp 118 ? 50.506 57.385 33.296 0.00 0 345 C
|
||||
ATOM 5054 C CG2 ? THR Cxp 118 ? 50.753 58.830 33.830 0.00 0 345 C
|
||||
ATOM 5055 N N ? GLN Cxp 119 ? 52.290 57.266 30.681 0.00 0 346 C
|
||||
ATOM 5056 C CA ? GLN Cxp 119 ? 53.373 57.737 29.841 0.00 0 346 C
|
||||
ATOM 5059 C CB ? GLN Cxp 119 ? 54.455 56.675 29.773 0.00 0 346 C
|
||||
ATOM 5060 C CG ? GLN Cxp 119 ? 55.079 56.302 31.129 0.00 0 346 C
|
||||
ATOM 5061 C CD ? GLN Cxp 119 ? 56.136 55.254 30.930 0.00 0 346 C
|
||||
ATOM 5062 O OE1 ? GLN Cxp 119 ? 57.260 55.570 30.506 0.00 0 346 C
|
||||
ATOM 5082 C CB ? SER Cxp 122 ? 52.804 61.909 29.576 0.00 0 349 C
|
||||
ATOM 5083 O OG ? SER Cxp 122 ? 53.863 62.829 29.598 -1.88 0 349 C
|
||||
ATOM 5304 C CD1 ? LEU Cxp 149 ? 60.517 55.841 29.996 0.00 0 376 C
|
||||
ATOM 6188 N ND1 ? HIS Cxp 263 ? 49.866 62.125 31.734 0.00 0 490 C
|
||||
ATOM 6190 C CE1 ? HIS Cxp 263 ? 50.909 62.392 32.500 0.00 0 490 C
|
||||
ATOM 6191 N NE2 ? HIS Cxp 263 ? 50.876 63.676 32.798 -4.37 0 490 C
|
||||
ATOM 6219 C CD ? GLU Cxp 267 ? 51.002 62.902 36.116 0.00 0 494 C
|
||||
ATOM 6221 O OE2 ? GLU Cxp 267 ? 52.076 62.217 36.301 0.00 0 494 C
|
||||
ATOM 6244 C CD2 ? PHE Cxp 270 ? 51.777 56.759 37.716 0.00 0 497 C
|
||||
ATOM 6246 C CE2 ? PHE Cxp 270 ? 53.034 56.148 37.807 0.00 0 497 C
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 4:
|
||||
6 - Hydrophobicity Score : 32.4074
|
||||
7 - Polarity Score : 13
|
||||
8 - Amino Acid based volume Score : 4.1481
|
||||
9 - Pocket volume (Monte Carlo) : 978.3812
|
||||
9 - Pocket volume (Monte Carlo) : 922.6653
|
||||
10 -Pocket volume (convex hull) : 388.6069
|
||||
11 - Charge Score : -4
|
||||
12 - Local hydrophobic density Score : 51.3067
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,74 +37,75 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 3247 C CB . PHE B . 155 ? 21.327 58.002 41.139 0.00 0 B
|
||||
ATOM 2264 C CG2 . VAL B . 29 ? 22.917 63.990 38.678 0.00 0 B
|
||||
ATOM 3246 O O . PHE B . 155 ? 20.558 58.316 38.318 -3.21 0 B
|
||||
ATOM 3250 C CD2 . PHE B . 155 ? 20.792 59.659 42.947 0.00 0 B
|
||||
ATOM 2707 C CG2 . THR B . 88 ? 16.546 66.243 44.344 0.00 0 B
|
||||
ATOM 2387 C CD . LYS B . 44 ? 18.528 63.736 37.195 0.00 0 B
|
||||
ATOM 2385 C CB . LYS B . 44 ? 19.282 65.937 37.904 0.00 0 B
|
||||
ATOM 2492 O OE2 . GLU B . 59 ? 15.137 61.777 38.754 -1.07 0 B
|
||||
ATOM 3238 O O . ASP B . 154 ? 17.212 58.730 41.018 -2.14 0 B
|
||||
ATOM 2516 S SD . MET B . 63 ? 13.035 63.861 41.900 0.00 0 B
|
||||
ATOM 2263 C CG1 . VAL B . 29 ? 23.119 65.537 40.473 0.00 0 B
|
||||
ATOM 2691 C CG2 . ILE B . 86 ? 14.650 66.918 40.167 0.00 0 B
|
||||
ATOM 2706 O OG1 . THR B . 88 ? 18.707 66.620 45.445 0.00 0 B
|
||||
ATOM 2373 C CB . ALA B . 42 ? 22.222 67.512 44.351 0.00 0 B
|
||||
ATOM 2372 O O . ALA B . 42 ? 20.132 69.347 42.849 0.00 0 B
|
||||
ATOM 2237 C CB . TYR B . 26 ? 25.215 60.955 39.865 0.00 0 B
|
||||
ATOM 2238 C CG . TYR B . 26 ? 25.664 60.594 41.236 0.00 0 B
|
||||
ATOM 2381 N N . LYS B . 44 ? 20.271 67.959 38.825 0.00 0 B
|
||||
ATOM 3244 C CA . PHE B . 155 ? 19.890 58.074 40.595 0.00 0 B
|
||||
ATOM 2389 N NZ . LYS B . 44 ? 17.801 61.554 36.438 -1.51 0 B
|
||||
ATOM 2587 C CG1 . VAL B . 72 ? 15.898 62.083 46.401 0.00 0 B
|
||||
ATOM 3252 C CE2 . PHE B . 155 ? 20.900 60.083 44.236 0.00 0 B
|
||||
ATOM 2588 C CG2 . VAL B . 72 ? 17.492 63.676 47.427 0.00 0 B
|
||||
ATOM 3234 C CB . ALA B . 153 ? 18.132 59.089 46.069 0.00 0 B
|
||||
ATOM 3159 C CD1 . LEU B . 143 ? 21.090 61.822 48.147 0.00 0 B
|
||||
ATOM 2711 O O . GLU B . 89 ? 20.201 67.317 47.580 0.00 0 B
|
||||
ATOM 2688 O O . ILE B . 86 ? 17.692 68.841 39.888 0.00 0 B
|
||||
ATOM 2242 C CE2 . TYR B . 26 ? 25.430 59.279 43.261 0.00 0 B
|
||||
ATOM 2243 C CZ . TYR B . 26 ? 26.444 59.997 43.875 0.00 0 B
|
||||
ATOM 3253 C CZ . PHE B . 155 ? 21.682 59.344 45.142 0.00 0 B
|
||||
ATOM 3235 N N . ASP B . 154 ? 16.818 57.772 43.787 0.00 0 B
|
||||
ATOM 2750 C CD2 . TYR B . 93 ? 29.699 62.458 56.235 0.00 0 B
|
||||
ATOM 2797 C CD1 . TYR B . 99 ? 29.075 58.066 55.512 0.00 0 B
|
||||
ATOM 2746 O O . TYR B . 93 ? 28.599 60.480 52.266 -3.35 0 B
|
||||
ATOM 2829 O OE1 . GLU B . 102 ? 34.302 57.534 51.775 0.00 0 B
|
||||
ATOM 2792 C CA . TYR B . 99 ? 29.822 55.733 53.360 0.00 0 B
|
||||
ATOM 2825 O O . GLU B . 102 ? 35.223 55.787 56.333 -0.54 0 B
|
||||
ATOM 2826 C CB . GLU B . 102 ? 34.503 55.603 53.491 0.00 0 B
|
||||
ATOM 2824 C C . GLU B . 102 ? 34.437 54.977 55.882 0.00 0 B
|
||||
ATOM 2832 C CA . CYS B . 103 ? 33.088 55.081 57.860 0.00 0 B
|
||||
ATOM 2831 N N . CYS B . 103 ? 33.393 54.555 56.565 0.00 0 B
|
||||
ATOM 2212 N N . GLY B . 22 ? 30.324 63.653 42.683 -5.89 0 B
|
||||
ATOM 2208 C CB . LEU B . 21 ? 27.777 65.366 42.511 0.00 0 B
|
||||
ATOM 2241 C CE1 . TYR B . 26 ? 27.096 61.045 43.171 0.00 0 B
|
||||
ATOM 2211 C CD2 . LEU B . 21 ? 28.018 67.175 44.220 0.00 0 B
|
||||
ATOM 2244 O OH . TYR B . 26 ? 26.823 59.711 45.218 -2.14 0 B
|
||||
ATOM 2213 C CA . GLY B . 22 ? 30.809 62.280 42.760 0.00 0 B
|
||||
ATOM 2239 C CD1 . TYR B . 26 ? 26.701 61.329 41.870 0.00 0 B
|
||||
ATOM 2240 C CD2 . TYR B . 26 ? 25.035 59.577 41.953 0.00 0 B
|
||||
ATOM 2756 C CA . GLY B . 94 ? 27.234 61.247 49.837 0.00 0 B
|
||||
ATOM 2725 C CE1 . PHE B . 90 ? 26.754 67.714 47.272 0.00 0 B
|
||||
ATOM 2727 C CZ . PHE B . 90 ? 27.534 67.567 48.425 0.00 0 B
|
||||
ATOM 2231 O OE1 . GLN B . 25 ? 30.209 59.236 43.367 -1.48 0 B
|
||||
ATOM 2210 C CD1 . LEU B . 21 ? 25.721 66.211 43.675 0.00 0 B
|
||||
ATOM 2723 C CD1 . PHE B . 90 ? 25.422 68.241 47.382 0.00 0 B
|
||||
ATOM 2728 N N . MET B . 91 ? 23.092 66.028 50.284 0.00 0 B
|
||||
ATOM 2718 C CA . PHE B . 90 ? 22.486 68.006 48.962 0.00 0 B
|
||||
ATOM 2799 C CE1 . TYR B . 99 ? 29.022 58.408 56.848 0.00 0 B
|
||||
ATOM 2752 C CE2 . TYR B . 93 ? 30.166 63.254 57.309 0.00 0 B
|
||||
ATOM 2731 O O . MET B . 91 ? 25.598 64.570 50.902 0.00 0 B
|
||||
ATOM 2765 O OD1 . ASN B . 95 ? 28.158 57.076 46.868 -2.14 0 B
|
||||
ATOM 2759 N N . ASN B . 95 ? 26.743 58.973 49.025 -1.09 0 B
|
||||
ATOM 2790 O OD2 . ASP B . 98 ? 30.977 56.310 46.763 -0.54 0 B
|
||||
ATOM 2755 N N . GLY B . 94 ? 27.250 61.948 51.137 0.00 0 B
|
||||
ATOM 2739 O O . THR B . 92 ? 28.656 64.809 52.499 0.00 0 B
|
||||
ATOM 3160 C CD2 . LEU B . 143 ? 23.325 60.556 48.021 0.00 0 B
|
||||
ATOM 2787 C CB . ASP B . 98 ? 31.035 55.730 49.067 0.00 0 B
|
||||
ATOM 2791 N N . TYR B . 99 ? 29.822 55.330 52.001 0.00 0 B
|
||||
ATOM 2830 O OE2 . GLU B . 102 ? 35.139 56.584 50.050 -3.35 0 B
|
||||
ATOM 3247 C CB ? PHE Bxp 155 ? 21.327 58.002 41.139 0.00 0 382 B
|
||||
ATOM 2264 C CG2 ? VAL Bxp 29 ? 22.917 63.990 38.678 0.00 0 256 B
|
||||
ATOM 3246 O O ? PHE Bxp 155 ? 20.558 58.316 38.318 -3.21 0 382 B
|
||||
ATOM 3250 C CD2 ? PHE Bxp 155 ? 20.792 59.659 42.947 0.00 0 382 B
|
||||
ATOM 2707 C CG2 ? THR Bxp 88 ? 16.546 66.243 44.344 0.00 0 315 B
|
||||
ATOM 2387 C CD ? LYS Bxp 44 ? 18.528 63.736 37.195 0.00 0 271 B
|
||||
ATOM 2385 C CB ? LYS Bxp 44 ? 19.282 65.937 37.904 0.00 0 271 B
|
||||
ATOM 2492 O OE2 ? GLU Bxp 59 ? 15.137 61.777 38.754 -1.07 0 286 B
|
||||
ATOM 3238 O O ? ASP Bxp 154 ? 17.212 58.730 41.018 -2.14 0 381 B
|
||||
ATOM 2516 S SD ? MET Bxp 63 ? 13.035 63.861 41.900 0.00 0 290 B
|
||||
ATOM 2263 C CG1 ? VAL Bxp 29 ? 23.119 65.537 40.473 0.00 0 256 B
|
||||
ATOM 2691 C CG2 ? ILE Bxp 86 ? 14.650 66.918 40.167 0.00 0 313 B
|
||||
ATOM 2706 O OG1 ? THR Bxp 88 ? 18.707 66.620 45.445 0.00 0 315 B
|
||||
ATOM 2373 C CB ? ALA Bxp 42 ? 22.222 67.512 44.351 0.00 0 269 B
|
||||
ATOM 2372 O O ? ALA Bxp 42 ? 20.132 69.347 42.849 0.00 0 269 B
|
||||
ATOM 2237 C CB ? TYR Bxp 26 ? 25.215 60.955 39.865 0.00 0 253 B
|
||||
ATOM 2238 C CG ? TYR Bxp 26 ? 25.664 60.594 41.236 0.00 0 253 B
|
||||
ATOM 2381 N N ? LYS Bxp 44 ? 20.271 67.959 38.825 0.00 0 271 B
|
||||
ATOM 3244 C CA ? PHE Bxp 155 ? 19.890 58.074 40.595 0.00 0 382 B
|
||||
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
|
||||
ATOM 2587 C CG1 ? VAL Bxp 72 ? 15.898 62.083 46.401 0.00 0 299 B
|
||||
ATOM 3252 C CE2 ? PHE Bxp 155 ? 20.900 60.083 44.236 0.00 0 382 B
|
||||
ATOM 2588 C CG2 ? VAL Bxp 72 ? 17.492 63.676 47.427 0.00 0 299 B
|
||||
ATOM 3234 C CB ? ALA Bxp 153 ? 18.132 59.089 46.069 0.00 0 380 B
|
||||
ATOM 3159 C CD1 ? LEU Bxp 143 ? 21.090 61.822 48.147 0.00 0 370 B
|
||||
ATOM 2711 O O ? GLU Bxp 89 ? 20.201 67.317 47.580 0.00 0 316 B
|
||||
ATOM 2688 O O ? ILE Bxp 86 ? 17.692 68.841 39.888 0.00 0 313 B
|
||||
ATOM 2242 C CE2 ? TYR Bxp 26 ? 25.430 59.279 43.261 0.00 0 253 B
|
||||
ATOM 2243 C CZ ? TYR Bxp 26 ? 26.444 59.997 43.875 0.00 0 253 B
|
||||
ATOM 3253 C CZ ? PHE Bxp 155 ? 21.682 59.344 45.142 0.00 0 382 B
|
||||
ATOM 3235 N N ? ASP Bxp 154 ? 16.818 57.772 43.787 0.00 0 381 B
|
||||
ATOM 2750 C CD2 ? TYR Bxp 93 ? 29.699 62.458 56.235 0.00 0 320 B
|
||||
ATOM 2797 C CD1 ? TYR Bxp 99 ? 29.075 58.066 55.512 0.00 0 326 B
|
||||
ATOM 2746 O O ? TYR Bxp 93 ? 28.599 60.480 52.266 -3.35 0 320 B
|
||||
ATOM 2829 O OE1 ? GLU Bxp 102 ? 34.302 57.534 51.775 0.00 0 329 B
|
||||
ATOM 2792 C CA ? TYR Bxp 99 ? 29.822 55.733 53.360 0.00 0 326 B
|
||||
ATOM 2825 O O ? GLU Bxp 102 ? 35.223 55.787 56.333 -0.54 0 329 B
|
||||
ATOM 2826 C CB ? GLU Bxp 102 ? 34.503 55.603 53.491 0.00 0 329 B
|
||||
ATOM 2824 C C ? GLU Bxp 102 ? 34.437 54.977 55.882 0.00 0 329 B
|
||||
ATOM 2832 C CA ? CYS Bxp 103 ? 33.088 55.081 57.860 0.00 0 330 B
|
||||
ATOM 2831 N N ? CYS Bxp 103 ? 33.393 54.555 56.565 0.00 0 330 B
|
||||
ATOM 2212 N N ? GLY Bxp 22 ? 30.324 63.653 42.683 -5.89 0 249 B
|
||||
ATOM 2208 C CB ? LEU Bxp 21 ? 27.777 65.366 42.511 0.00 0 248 B
|
||||
ATOM 2241 C CE1 ? TYR Bxp 26 ? 27.096 61.045 43.171 0.00 0 253 B
|
||||
ATOM 2211 C CD2 ? LEU Bxp 21 ? 28.018 67.175 44.220 0.00 0 248 B
|
||||
ATOM 2244 O OH ? TYR Bxp 26 ? 26.823 59.711 45.218 -2.14 0 253 B
|
||||
ATOM 2213 C CA ? GLY Bxp 22 ? 30.809 62.280 42.760 0.00 0 249 B
|
||||
ATOM 2239 C CD1 ? TYR Bxp 26 ? 26.701 61.329 41.870 0.00 0 253 B
|
||||
ATOM 2240 C CD2 ? TYR Bxp 26 ? 25.035 59.577 41.953 0.00 0 253 B
|
||||
ATOM 2756 C CA ? GLY Bxp 94 ? 27.234 61.247 49.837 0.00 0 321 B
|
||||
ATOM 2725 C CE1 ? PHE Bxp 90 ? 26.754 67.714 47.272 0.00 0 317 B
|
||||
ATOM 2727 C CZ ? PHE Bxp 90 ? 27.534 67.567 48.425 0.00 0 317 B
|
||||
ATOM 2231 O OE1 ? GLN Bxp 25 ? 30.209 59.236 43.367 -1.48 0 252 B
|
||||
ATOM 2210 C CD1 ? LEU Bxp 21 ? 25.721 66.211 43.675 0.00 0 248 B
|
||||
ATOM 2723 C CD1 ? PHE Bxp 90 ? 25.422 68.241 47.382 0.00 0 317 B
|
||||
ATOM 2728 N N ? MET Bxp 91 ? 23.092 66.028 50.284 0.00 0 318 B
|
||||
ATOM 2718 C CA ? PHE Bxp 90 ? 22.486 68.006 48.962 0.00 0 317 B
|
||||
ATOM 2799 C CE1 ? TYR Bxp 99 ? 29.022 58.408 56.848 0.00 0 326 B
|
||||
ATOM 2752 C CE2 ? TYR Bxp 93 ? 30.166 63.254 57.309 0.00 0 320 B
|
||||
ATOM 2731 O O ? MET Bxp 91 ? 25.598 64.570 50.902 0.00 0 318 B
|
||||
ATOM 2765 O OD1 ? ASN Bxp 95 ? 28.158 57.076 46.868 -2.14 0 322 B
|
||||
ATOM 2759 N N ? ASN Bxp 95 ? 26.743 58.973 49.025 -1.09 0 322 B
|
||||
ATOM 2790 O OD2 ? ASP Bxp 98 ? 30.977 56.310 46.763 -0.54 0 325 B
|
||||
ATOM 2755 N N ? GLY Bxp 94 ? 27.250 61.948 51.137 0.00 0 321 B
|
||||
ATOM 2739 O O ? THR Bxp 92 ? 28.656 64.809 52.499 0.00 0 319 B
|
||||
ATOM 3160 C CD2 ? LEU Bxp 143 ? 23.325 60.556 48.021 0.00 0 370 B
|
||||
ATOM 2787 C CB ? ASP Bxp 98 ? 31.035 55.730 49.067 0.00 0 325 B
|
||||
ATOM 2791 N N ? TYR Bxp 99 ? 29.822 55.330 52.001 0.00 0 326 B
|
||||
ATOM 2830 O OE2 ? GLU Bxp 102 ? 35.139 56.584 50.050 -3.35 0 329 B
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,137 +15,138 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 2205 C CA . LEU B . 21 ? 29.130 65.541 41.796 0.00 0 B
|
||||
ATOM 2206 C C . LEU B . 21 ? 29.717 64.159 41.605 0.00 0 B
|
||||
ATOM 2208 C CB . LEU B . 21 ? 27.777 65.366 42.511 0.00 0 B
|
||||
ATOM 2209 C CG . LEU B . 21 ? 27.113 66.564 43.143 0.00 0 B
|
||||
ATOM 2210 C CD1 . LEU B . 21 ? 25.721 66.211 43.675 0.00 0 B
|
||||
ATOM 2211 C CD2 . LEU B . 21 ? 28.018 67.175 44.220 0.00 0 B
|
||||
ATOM 2212 N N . GLY B . 22 ? 30.324 63.653 42.683 -5.89 0 B
|
||||
ATOM 2213 C CA . GLY B . 22 ? 30.809 62.280 42.760 0.00 0 B
|
||||
ATOM 2230 C CD . GLN B . 25 ? 29.674 58.204 42.986 0.00 0 B
|
||||
ATOM 2231 O OE1 . GLN B . 25 ? 30.209 59.236 43.367 -1.48 0 B
|
||||
ATOM 2232 N NE2 . GLN B . 25 ? 29.244 57.286 43.822 -1.93 0 B
|
||||
ATOM 2236 O O . TYR B . 26 ? 24.234 61.199 37.306 -3.21 0 B
|
||||
ATOM 2237 C CB . TYR B . 26 ? 25.215 60.955 39.865 0.00 0 B
|
||||
ATOM 2238 C CG . TYR B . 26 ? 25.664 60.594 41.236 0.00 0 B
|
||||
ATOM 2239 C CD1 . TYR B . 26 ? 26.701 61.329 41.870 0.00 0 B
|
||||
ATOM 2240 C CD2 . TYR B . 26 ? 25.035 59.577 41.953 0.00 0 B
|
||||
ATOM 2241 C CE1 . TYR B . 26 ? 27.096 61.045 43.171 0.00 0 B
|
||||
ATOM 2242 C CE2 . TYR B . 26 ? 25.430 59.279 43.261 0.00 0 B
|
||||
ATOM 2243 C CZ . TYR B . 26 ? 26.444 59.997 43.875 0.00 0 B
|
||||
ATOM 2244 O OH . TYR B . 26 ? 26.823 59.711 45.218 -2.14 0 B
|
||||
ATOM 2262 C CB . VAL B . 29 ? 23.836 64.889 39.303 0.00 0 B
|
||||
ATOM 2263 C CG1 . VAL B . 29 ? 23.119 65.537 40.473 0.00 0 B
|
||||
ATOM 2264 C CG2 . VAL B . 29 ? 22.917 63.990 38.678 0.00 0 B
|
||||
ATOM 2370 C CA . ALA B . 42 ? 22.219 68.960 43.902 0.00 0 B
|
||||
ATOM 2371 C C . ALA B . 42 ? 21.300 69.220 42.688 0.00 0 B
|
||||
ATOM 2372 O O . ALA B . 42 ? 20.132 69.347 42.849 0.00 0 B
|
||||
ATOM 2373 C CB . ALA B . 42 ? 22.222 67.512 44.351 0.00 0 B
|
||||
ATOM 2374 N N . VAL B . 43 ? 21.867 69.358 41.486 0.00 0 B
|
||||
ATOM 2375 C CA . VAL B . 43 ? 21.091 69.696 40.287 0.00 0 B
|
||||
ATOM 2376 C C . VAL B . 43 ? 21.319 68.703 39.155 0.00 0 B
|
||||
ATOM 2381 N N . LYS B . 44 ? 20.271 67.959 38.825 0.00 0 B
|
||||
ATOM 2382 C CA . LYS B . 44 ? 20.254 67.065 37.672 0.00 0 B
|
||||
ATOM 2385 C CB . LYS B . 44 ? 19.282 65.937 37.904 0.00 0 B
|
||||
ATOM 2386 C CG . LYS B . 44 ? 19.222 64.977 36.770 0.00 0 B
|
||||
ATOM 2387 C CD . LYS B . 44 ? 18.528 63.736 37.195 0.00 0 B
|
||||
ATOM 2388 C CE . LYS B . 44 ? 18.651 62.752 36.130 0.00 0 B
|
||||
ATOM 2389 N NZ . LYS B . 44 ? 17.801 61.554 36.438 -1.51 0 B
|
||||
ATOM 2492 O OE2 . GLU B . 59 ? 15.137 61.777 38.754 -1.07 0 B
|
||||
ATOM 2516 S SD . MET B . 63 ? 13.035 63.861 41.900 0.00 0 B
|
||||
ATOM 2517 C CE . MET B . 63 ? 12.925 63.606 40.197 0.00 0 B
|
||||
ATOM 2586 C CB . VAL B . 72 ? 16.623 62.462 47.700 0.00 0 B
|
||||
ATOM 2587 C CG1 . VAL B . 72 ? 15.898 62.083 46.401 0.00 0 B
|
||||
ATOM 2588 C CG2 . VAL B . 72 ? 17.492 63.676 47.427 0.00 0 B
|
||||
ATOM 2687 C C . ILE B . 86 ? 16.549 69.239 39.965 0.00 0 B
|
||||
ATOM 2688 O O . ILE B . 86 ? 17.692 68.841 39.888 0.00 0 B
|
||||
ATOM 2689 C CB . ILE B . 86 ? 15.217 67.447 38.814 0.00 0 B
|
||||
ATOM 2691 C CG2 . ILE B . 86 ? 14.650 66.918 40.167 0.00 0 B
|
||||
ATOM 2701 N N . THR B . 88 ? 17.458 69.107 44.109 0.00 0 B
|
||||
ATOM 2705 C CB . THR B . 88 ? 17.318 66.968 45.461 0.00 0 B
|
||||
ATOM 2706 O OG1 . THR B . 88 ? 18.707 66.620 45.445 0.00 0 B
|
||||
ATOM 2707 C CG2 . THR B . 88 ? 16.546 66.243 44.344 0.00 0 B
|
||||
ATOM 2710 C C . GLU B . 89 ? 20.159 68.179 48.429 0.00 0 B
|
||||
ATOM 2711 O O . GLU B . 89 ? 20.201 67.317 47.580 0.00 0 B
|
||||
ATOM 2717 N N . PHE B . 90 ? 21.224 68.597 49.076 0.00 0 B
|
||||
ATOM 2718 C CA . PHE B . 90 ? 22.486 68.006 48.962 0.00 0 B
|
||||
ATOM 2719 C C . PHE B . 90 ? 22.711 67.313 50.318 0.00 0 B
|
||||
ATOM 2721 C CB . PHE B . 90 ? 23.528 69.096 48.738 0.00 0 B
|
||||
ATOM 2722 C CG . PHE B . 90 ? 24.909 68.577 48.615 0.00 0 B
|
||||
ATOM 2723 C CD1 . PHE B . 90 ? 25.422 68.241 47.382 0.00 0 B
|
||||
ATOM 2724 C CD2 . PHE B . 90 ? 25.712 68.426 49.751 0.00 0 B
|
||||
ATOM 2725 C CE1 . PHE B . 90 ? 26.754 67.714 47.272 0.00 0 B
|
||||
ATOM 2726 C CE2 . PHE B . 90 ? 27.029 67.952 49.661 0.00 0 B
|
||||
ATOM 2727 C CZ . PHE B . 90 ? 27.534 67.567 48.425 0.00 0 B
|
||||
ATOM 2728 N N . MET B . 91 ? 23.092 66.028 50.284 0.00 0 B
|
||||
ATOM 2729 C CA . MET B . 91 ? 23.393 65.212 51.489 0.00 0 B
|
||||
ATOM 2730 C C . MET B . 91 ? 24.873 65.174 51.701 0.00 0 B
|
||||
ATOM 2731 O O . MET B . 91 ? 25.598 64.570 50.902 0.00 0 B
|
||||
ATOM 2732 C CB . MET B . 91 ? 22.858 63.793 51.317 0.00 0 B
|
||||
ATOM 2733 C CG . MET B . 91 ? 21.354 63.791 51.014 0.00 0 B
|
||||
ATOM 2738 C C . THR B . 92 ? 27.577 64.757 53.013 0.00 0 B
|
||||
ATOM 2739 O O . THR B . 92 ? 28.656 64.809 52.499 0.00 0 B
|
||||
ATOM 2744 C CA . TYR B . 93 ? 27.980 62.436 53.444 0.00 0 B
|
||||
ATOM 2745 C C . TYR B . 93 ? 27.954 61.536 52.216 0.00 0 B
|
||||
ATOM 2746 O O . TYR B . 93 ? 28.599 60.480 52.266 -3.35 0 B
|
||||
ATOM 2747 C CB . TYR B . 93 ? 27.862 61.633 54.754 0.00 0 B
|
||||
ATOM 2748 C CG . TYR B . 93 ? 28.347 62.433 55.906 0.00 0 B
|
||||
ATOM 2750 C CD2 . TYR B . 93 ? 29.699 62.458 56.235 0.00 0 B
|
||||
ATOM 2752 C CE2 . TYR B . 93 ? 30.166 63.254 57.309 0.00 0 B
|
||||
ATOM 2755 N N . GLY B . 94 ? 27.250 61.948 51.137 0.00 0 B
|
||||
ATOM 2756 C CA . GLY B . 94 ? 27.234 61.247 49.837 0.00 0 B
|
||||
ATOM 2757 C C . GLY B . 94 ? 26.450 59.948 49.898 0.00 0 B
|
||||
ATOM 2759 N N . ASN B . 95 ? 26.743 58.973 49.025 -1.09 0 B
|
||||
ATOM 2762 O O . ASN B . 95 ? 27.390 56.680 50.422 0.00 0 B
|
||||
ATOM 2764 C CG . ASN B . 95 ? 27.203 56.454 47.356 0.00 0 B
|
||||
ATOM 2765 O OD1 . ASN B . 95 ? 28.158 57.076 46.868 -2.14 0 B
|
||||
ATOM 2784 C CA . ASP B . 98 ? 30.789 54.462 49.954 0.00 0 B
|
||||
ATOM 2785 C C . ASP B . 98 ? 30.915 54.842 51.428 0.00 0 B
|
||||
ATOM 2786 O O . ASP B . 98 ? 31.953 54.736 52.010 0.00 0 B
|
||||
ATOM 2787 C CB . ASP B . 98 ? 31.035 55.730 49.067 0.00 0 B
|
||||
ATOM 2788 C CG . ASP B . 98 ? 31.168 55.392 47.561 0.00 0 B
|
||||
ATOM 2790 O OD2 . ASP B . 98 ? 30.977 56.310 46.763 -0.54 0 B
|
||||
ATOM 2791 N N . TYR B . 99 ? 29.822 55.330 52.001 0.00 0 B
|
||||
ATOM 2792 C CA . TYR B . 99 ? 29.822 55.733 53.360 0.00 0 B
|
||||
ATOM 2793 C C . TYR B . 99 ? 30.041 54.555 54.327 0.00 0 B
|
||||
ATOM 2794 O O . TYR B . 99 ? 30.897 54.601 55.222 0.00 0 B
|
||||
ATOM 2795 C CB . TYR B . 99 ? 28.551 56.504 53.639 0.00 0 B
|
||||
ATOM 2796 C CG . TYR B . 99 ? 28.460 56.897 55.063 0.00 0 B
|
||||
ATOM 2797 C CD1 . TYR B . 99 ? 29.075 58.066 55.512 0.00 0 B
|
||||
ATOM 2799 C CE1 . TYR B . 99 ? 29.022 58.408 56.848 0.00 0 B
|
||||
ATOM 2801 C CZ . TYR B . 99 ? 28.332 57.583 57.750 0.00 0 B
|
||||
ATOM 2823 C CA . GLU B . 102 ? 34.645 54.443 54.480 0.00 0 B
|
||||
ATOM 2824 C C . GLU B . 102 ? 34.437 54.977 55.882 0.00 0 B
|
||||
ATOM 2825 O O . GLU B . 102 ? 35.223 55.787 56.333 -0.54 0 B
|
||||
ATOM 2826 C CB . GLU B . 102 ? 34.503 55.603 53.491 0.00 0 B
|
||||
ATOM 2828 C CD . GLU B . 102 ? 34.812 56.554 51.238 0.00 0 B
|
||||
ATOM 2829 O OE1 . GLU B . 102 ? 34.302 57.534 51.775 0.00 0 B
|
||||
ATOM 2830 O OE2 . GLU B . 102 ? 35.139 56.584 50.050 -3.35 0 B
|
||||
ATOM 2831 N N . CYS B . 103 ? 33.393 54.555 56.565 0.00 0 B
|
||||
ATOM 2832 C CA . CYS B . 103 ? 33.088 55.081 57.860 0.00 0 B
|
||||
ATOM 2833 C C . CYS B . 103 ? 34.047 54.644 59.003 0.00 0 B
|
||||
ATOM 2835 C CB . CYS B . 103 ? 31.652 54.686 58.227 0.00 0 B
|
||||
ATOM 2837 N N . ASN B . 104 ? 33.994 55.404 60.098 -1.09 0 B
|
||||
ATOM 3158 C CG . LEU B . 143 ? 21.874 60.549 48.556 0.00 0 B
|
||||
ATOM 3159 C CD1 . LEU B . 143 ? 21.090 61.822 48.147 0.00 0 B
|
||||
ATOM 3160 C CD2 . LEU B . 143 ? 23.325 60.556 48.021 0.00 0 B
|
||||
ATOM 3231 C CA . ALA B . 153 ? 16.870 58.262 46.164 0.00 0 B
|
||||
ATOM 3232 C C . ALA B . 153 ? 16.808 57.271 45.022 0.00 0 B
|
||||
ATOM 3234 C CB . ALA B . 153 ? 18.132 59.089 46.069 0.00 0 B
|
||||
ATOM 3235 N N . ASP B . 154 ? 16.818 57.772 43.787 0.00 0 B
|
||||
ATOM 3236 C CA . ASP B . 154 ? 16.888 56.922 42.584 0.00 0 B
|
||||
ATOM 3237 C C . ASP B . 154 ? 17.708 57.721 41.604 0.00 0 B
|
||||
ATOM 3238 O O . ASP B . 154 ? 17.212 58.730 41.018 -2.14 0 B
|
||||
ATOM 3243 N N . PHE B . 155 ? 18.964 57.294 41.435 0.00 0 B
|
||||
ATOM 3244 C CA . PHE B . 155 ? 19.890 58.074 40.595 0.00 0 B
|
||||
ATOM 3245 C C . PHE B . 155 ? 19.859 57.712 39.087 0.00 0 B
|
||||
ATOM 3246 O O . PHE B . 155 ? 20.558 58.316 38.318 -3.21 0 B
|
||||
ATOM 3247 C CB . PHE B . 155 ? 21.327 58.002 41.139 0.00 0 B
|
||||
ATOM 3248 C CG . PHE B . 155 ? 21.461 58.477 42.526 0.00 0 B
|
||||
ATOM 3250 C CD2 . PHE B . 155 ? 20.792 59.659 42.947 0.00 0 B
|
||||
ATOM 3251 C CE1 . PHE B . 155 ? 22.342 58.187 44.749 0.00 0 B
|
||||
ATOM 3252 C CE2 . PHE B . 155 ? 20.900 60.083 44.236 0.00 0 B
|
||||
ATOM 3253 C CZ . PHE B . 155 ? 21.682 59.344 45.142 0.00 0 B
|
||||
ATOM 2205 C CA ? LEU Bxp 21 ? 29.130 65.541 41.796 0.00 0 248 B
|
||||
ATOM 2206 C C ? LEU Bxp 21 ? 29.717 64.159 41.605 0.00 0 248 B
|
||||
ATOM 2208 C CB ? LEU Bxp 21 ? 27.777 65.366 42.511 0.00 0 248 B
|
||||
ATOM 2209 C CG ? LEU Bxp 21 ? 27.113 66.564 43.143 0.00 0 248 B
|
||||
ATOM 2210 C CD1 ? LEU Bxp 21 ? 25.721 66.211 43.675 0.00 0 248 B
|
||||
ATOM 2211 C CD2 ? LEU Bxp 21 ? 28.018 67.175 44.220 0.00 0 248 B
|
||||
ATOM 2212 N N ? GLY Bxp 22 ? 30.324 63.653 42.683 -5.89 0 249 B
|
||||
ATOM 2213 C CA ? GLY Bxp 22 ? 30.809 62.280 42.760 0.00 0 249 B
|
||||
ATOM 2230 C CD ? GLN Bxp 25 ? 29.674 58.204 42.986 0.00 0 252 B
|
||||
ATOM 2231 O OE1 ? GLN Bxp 25 ? 30.209 59.236 43.367 -1.48 0 252 B
|
||||
ATOM 2232 N NE2 ? GLN Bxp 25 ? 29.244 57.286 43.822 -1.93 0 252 B
|
||||
ATOM 2236 O O ? TYR Bxp 26 ? 24.234 61.199 37.306 -3.21 0 253 B
|
||||
ATOM 2237 C CB ? TYR Bxp 26 ? 25.215 60.955 39.865 0.00 0 253 B
|
||||
ATOM 2238 C CG ? TYR Bxp 26 ? 25.664 60.594 41.236 0.00 0 253 B
|
||||
ATOM 2239 C CD1 ? TYR Bxp 26 ? 26.701 61.329 41.870 0.00 0 253 B
|
||||
ATOM 2240 C CD2 ? TYR Bxp 26 ? 25.035 59.577 41.953 0.00 0 253 B
|
||||
ATOM 2241 C CE1 ? TYR Bxp 26 ? 27.096 61.045 43.171 0.00 0 253 B
|
||||
ATOM 2242 C CE2 ? TYR Bxp 26 ? 25.430 59.279 43.261 0.00 0 253 B
|
||||
ATOM 2243 C CZ ? TYR Bxp 26 ? 26.444 59.997 43.875 0.00 0 253 B
|
||||
ATOM 2244 O OH ? TYR Bxp 26 ? 26.823 59.711 45.218 -2.14 0 253 B
|
||||
ATOM 2262 C CB ? VAL Bxp 29 ? 23.836 64.889 39.303 0.00 0 256 B
|
||||
ATOM 2263 C CG1 ? VAL Bxp 29 ? 23.119 65.537 40.473 0.00 0 256 B
|
||||
ATOM 2264 C CG2 ? VAL Bxp 29 ? 22.917 63.990 38.678 0.00 0 256 B
|
||||
ATOM 2370 C CA ? ALA Bxp 42 ? 22.219 68.960 43.902 0.00 0 269 B
|
||||
ATOM 2371 C C ? ALA Bxp 42 ? 21.300 69.220 42.688 0.00 0 269 B
|
||||
ATOM 2372 O O ? ALA Bxp 42 ? 20.132 69.347 42.849 0.00 0 269 B
|
||||
ATOM 2373 C CB ? ALA Bxp 42 ? 22.222 67.512 44.351 0.00 0 269 B
|
||||
ATOM 2374 N N ? VAL Bxp 43 ? 21.867 69.358 41.486 0.00 0 270 B
|
||||
ATOM 2375 C CA ? VAL Bxp 43 ? 21.091 69.696 40.287 0.00 0 270 B
|
||||
ATOM 2376 C C ? VAL Bxp 43 ? 21.319 68.703 39.155 0.00 0 270 B
|
||||
ATOM 2381 N N ? LYS Bxp 44 ? 20.271 67.959 38.825 0.00 0 271 B
|
||||
ATOM 2382 C CA ? LYS Bxp 44 ? 20.254 67.065 37.672 0.00 0 271 B
|
||||
ATOM 2385 C CB ? LYS Bxp 44 ? 19.282 65.937 37.904 0.00 0 271 B
|
||||
ATOM 2386 C CG ? LYS Bxp 44 ? 19.222 64.977 36.770 0.00 0 271 B
|
||||
ATOM 2387 C CD ? LYS Bxp 44 ? 18.528 63.736 37.195 0.00 0 271 B
|
||||
ATOM 2388 C CE ? LYS Bxp 44 ? 18.651 62.752 36.130 0.00 0 271 B
|
||||
ATOM 2389 N NZ ? LYS Bxp 44 ? 17.801 61.554 36.438 -1.51 0 271 B
|
||||
ATOM 2492 O OE2 ? GLU Bxp 59 ? 15.137 61.777 38.754 -1.07 0 286 B
|
||||
ATOM 2516 S SD ? MET Bxp 63 ? 13.035 63.861 41.900 0.00 0 290 B
|
||||
ATOM 2517 C CE ? MET Bxp 63 ? 12.925 63.606 40.197 0.00 0 290 B
|
||||
ATOM 2586 C CB ? VAL Bxp 72 ? 16.623 62.462 47.700 0.00 0 299 B
|
||||
ATOM 2587 C CG1 ? VAL Bxp 72 ? 15.898 62.083 46.401 0.00 0 299 B
|
||||
ATOM 2588 C CG2 ? VAL Bxp 72 ? 17.492 63.676 47.427 0.00 0 299 B
|
||||
ATOM 2687 C C ? ILE Bxp 86 ? 16.549 69.239 39.965 0.00 0 313 B
|
||||
ATOM 2688 O O ? ILE Bxp 86 ? 17.692 68.841 39.888 0.00 0 313 B
|
||||
ATOM 2689 C CB ? ILE Bxp 86 ? 15.217 67.447 38.814 0.00 0 313 B
|
||||
ATOM 2691 C CG2 ? ILE Bxp 86 ? 14.650 66.918 40.167 0.00 0 313 B
|
||||
ATOM 2701 N N ? THR Bxp 88 ? 17.458 69.107 44.109 0.00 0 315 B
|
||||
ATOM 2705 C CB ? THR Bxp 88 ? 17.318 66.968 45.461 0.00 0 315 B
|
||||
ATOM 2706 O OG1 ? THR Bxp 88 ? 18.707 66.620 45.445 0.00 0 315 B
|
||||
ATOM 2707 C CG2 ? THR Bxp 88 ? 16.546 66.243 44.344 0.00 0 315 B
|
||||
ATOM 2710 C C ? GLU Bxp 89 ? 20.159 68.179 48.429 0.00 0 316 B
|
||||
ATOM 2711 O O ? GLU Bxp 89 ? 20.201 67.317 47.580 0.00 0 316 B
|
||||
ATOM 2717 N N ? PHE Bxp 90 ? 21.224 68.597 49.076 0.00 0 317 B
|
||||
ATOM 2718 C CA ? PHE Bxp 90 ? 22.486 68.006 48.962 0.00 0 317 B
|
||||
ATOM 2719 C C ? PHE Bxp 90 ? 22.711 67.313 50.318 0.00 0 317 B
|
||||
ATOM 2721 C CB ? PHE Bxp 90 ? 23.528 69.096 48.738 0.00 0 317 B
|
||||
ATOM 2722 C CG ? PHE Bxp 90 ? 24.909 68.577 48.615 0.00 0 317 B
|
||||
ATOM 2723 C CD1 ? PHE Bxp 90 ? 25.422 68.241 47.382 0.00 0 317 B
|
||||
ATOM 2724 C CD2 ? PHE Bxp 90 ? 25.712 68.426 49.751 0.00 0 317 B
|
||||
ATOM 2725 C CE1 ? PHE Bxp 90 ? 26.754 67.714 47.272 0.00 0 317 B
|
||||
ATOM 2726 C CE2 ? PHE Bxp 90 ? 27.029 67.952 49.661 0.00 0 317 B
|
||||
ATOM 2727 C CZ ? PHE Bxp 90 ? 27.534 67.567 48.425 0.00 0 317 B
|
||||
ATOM 2728 N N ? MET Bxp 91 ? 23.092 66.028 50.284 0.00 0 318 B
|
||||
ATOM 2729 C CA ? MET Bxp 91 ? 23.393 65.212 51.489 0.00 0 318 B
|
||||
ATOM 2730 C C ? MET Bxp 91 ? 24.873 65.174 51.701 0.00 0 318 B
|
||||
ATOM 2731 O O ? MET Bxp 91 ? 25.598 64.570 50.902 0.00 0 318 B
|
||||
ATOM 2732 C CB ? MET Bxp 91 ? 22.858 63.793 51.317 0.00 0 318 B
|
||||
ATOM 2733 C CG ? MET Bxp 91 ? 21.354 63.791 51.014 0.00 0 318 B
|
||||
ATOM 2738 C C ? THR Bxp 92 ? 27.577 64.757 53.013 0.00 0 319 B
|
||||
ATOM 2739 O O ? THR Bxp 92 ? 28.656 64.809 52.499 0.00 0 319 B
|
||||
ATOM 2744 C CA ? TYR Bxp 93 ? 27.980 62.436 53.444 0.00 0 320 B
|
||||
ATOM 2745 C C ? TYR Bxp 93 ? 27.954 61.536 52.216 0.00 0 320 B
|
||||
ATOM 2746 O O ? TYR Bxp 93 ? 28.599 60.480 52.266 -3.35 0 320 B
|
||||
ATOM 2747 C CB ? TYR Bxp 93 ? 27.862 61.633 54.754 0.00 0 320 B
|
||||
ATOM 2748 C CG ? TYR Bxp 93 ? 28.347 62.433 55.906 0.00 0 320 B
|
||||
ATOM 2750 C CD2 ? TYR Bxp 93 ? 29.699 62.458 56.235 0.00 0 320 B
|
||||
ATOM 2752 C CE2 ? TYR Bxp 93 ? 30.166 63.254 57.309 0.00 0 320 B
|
||||
ATOM 2755 N N ? GLY Bxp 94 ? 27.250 61.948 51.137 0.00 0 321 B
|
||||
ATOM 2756 C CA ? GLY Bxp 94 ? 27.234 61.247 49.837 0.00 0 321 B
|
||||
ATOM 2757 C C ? GLY Bxp 94 ? 26.450 59.948 49.898 0.00 0 321 B
|
||||
ATOM 2759 N N ? ASN Bxp 95 ? 26.743 58.973 49.025 -1.09 0 322 B
|
||||
ATOM 2762 O O ? ASN Bxp 95 ? 27.390 56.680 50.422 0.00 0 322 B
|
||||
ATOM 2764 C CG ? ASN Bxp 95 ? 27.203 56.454 47.356 0.00 0 322 B
|
||||
ATOM 2765 O OD1 ? ASN Bxp 95 ? 28.158 57.076 46.868 -2.14 0 322 B
|
||||
ATOM 2784 C CA ? ASP Bxp 98 ? 30.789 54.462 49.954 0.00 0 325 B
|
||||
ATOM 2785 C C ? ASP Bxp 98 ? 30.915 54.842 51.428 0.00 0 325 B
|
||||
ATOM 2786 O O ? ASP Bxp 98 ? 31.953 54.736 52.010 0.00 0 325 B
|
||||
ATOM 2787 C CB ? ASP Bxp 98 ? 31.035 55.730 49.067 0.00 0 325 B
|
||||
ATOM 2788 C CG ? ASP Bxp 98 ? 31.168 55.392 47.561 0.00 0 325 B
|
||||
ATOM 2790 O OD2 ? ASP Bxp 98 ? 30.977 56.310 46.763 -0.54 0 325 B
|
||||
ATOM 2791 N N ? TYR Bxp 99 ? 29.822 55.330 52.001 0.00 0 326 B
|
||||
ATOM 2792 C CA ? TYR Bxp 99 ? 29.822 55.733 53.360 0.00 0 326 B
|
||||
ATOM 2793 C C ? TYR Bxp 99 ? 30.041 54.555 54.327 0.00 0 326 B
|
||||
ATOM 2794 O O ? TYR Bxp 99 ? 30.897 54.601 55.222 0.00 0 326 B
|
||||
ATOM 2795 C CB ? TYR Bxp 99 ? 28.551 56.504 53.639 0.00 0 326 B
|
||||
ATOM 2796 C CG ? TYR Bxp 99 ? 28.460 56.897 55.063 0.00 0 326 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 2823 C CA ? GLU Bxp 102 ? 34.645 54.443 54.480 0.00 0 329 B
|
||||
ATOM 2824 C C ? GLU Bxp 102 ? 34.437 54.977 55.882 0.00 0 329 B
|
||||
ATOM 2825 O O ? GLU Bxp 102 ? 35.223 55.787 56.333 -0.54 0 329 B
|
||||
ATOM 2826 C CB ? GLU Bxp 102 ? 34.503 55.603 53.491 0.00 0 329 B
|
||||
ATOM 2828 C CD ? GLU Bxp 102 ? 34.812 56.554 51.238 0.00 0 329 B
|
||||
ATOM 2829 O OE1 ? GLU Bxp 102 ? 34.302 57.534 51.775 0.00 0 329 B
|
||||
ATOM 2830 O OE2 ? GLU Bxp 102 ? 35.139 56.584 50.050 -3.35 0 329 B
|
||||
ATOM 2831 N N ? CYS Bxp 103 ? 33.393 54.555 56.565 0.00 0 330 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 3158 C CG ? LEU Bxp 143 ? 21.874 60.549 48.556 0.00 0 370 B
|
||||
ATOM 3159 C CD1 ? LEU Bxp 143 ? 21.090 61.822 48.147 0.00 0 370 B
|
||||
ATOM 3160 C CD2 ? LEU Bxp 143 ? 23.325 60.556 48.021 0.00 0 370 B
|
||||
ATOM 3231 C CA ? ALA Bxp 153 ? 16.870 58.262 46.164 0.00 0 380 B
|
||||
ATOM 3232 C C ? ALA Bxp 153 ? 16.808 57.271 45.022 0.00 0 380 B
|
||||
ATOM 3234 C CB ? ALA Bxp 153 ? 18.132 59.089 46.069 0.00 0 380 B
|
||||
ATOM 3235 N N ? ASP Bxp 154 ? 16.818 57.772 43.787 0.00 0 381 B
|
||||
ATOM 3236 C CA ? ASP Bxp 154 ? 16.888 56.922 42.584 0.00 0 381 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 3243 N N ? PHE Bxp 155 ? 18.964 57.294 41.435 0.00 0 382 B
|
||||
ATOM 3244 C CA ? PHE Bxp 155 ? 19.890 58.074 40.595 0.00 0 382 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 3247 C CB ? PHE Bxp 155 ? 21.327 58.002 41.139 0.00 0 382 B
|
||||
ATOM 3248 C CG ? PHE Bxp 155 ? 21.461 58.477 42.526 0.00 0 382 B
|
||||
ATOM 3250 C CD2 ? PHE Bxp 155 ? 20.792 59.659 42.947 0.00 0 382 B
|
||||
ATOM 3251 C CE1 ? PHE Bxp 155 ? 22.342 58.187 44.749 0.00 0 382 B
|
||||
ATOM 3252 C CE2 ? PHE Bxp 155 ? 20.900 60.083 44.236 0.00 0 382 B
|
||||
ATOM 3253 C CZ ? PHE Bxp 155 ? 21.682 59.344 45.142 0.00 0 382 B
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 50:
|
||||
6 - Hydrophobicity Score : 14.1000
|
||||
7 - Polarity Score : 7
|
||||
8 - Amino Acid based volume Score : 4.0000
|
||||
9 - Pocket volume (Monte Carlo) : 275.8450
|
||||
9 - Pocket volume (Monte Carlo) : 272.9998
|
||||
10 -Pocket volume (convex hull) : 20.3498
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 0.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,26 +37,27 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7351 N N . ASN D . 147 ? 61.301 21.977 27.980 -1.51 0 D
|
||||
ATOM 7347 C CG . GLU D . 146 ? 64.890 22.259 29.041 0.00 0 D
|
||||
ATOM 7357 O OD1 . ASN D . 147 ? 62.276 22.061 24.845 0.00 0 D
|
||||
ATOM 6924 O OH . TYR D . 93 ? 64.217 26.725 30.486 0.00 0 D
|
||||
ATOM 7043 O OE2 . GLU D . 107 ? 58.461 28.097 26.697 0.00 0 D
|
||||
ATOM 7352 C CA . ASN D . 147 ? 60.354 21.610 26.948 0.00 0 D
|
||||
ATOM 7368 N NE2 . HIS D . 148 ? 57.049 25.692 26.843 0.00 0 D
|
||||
ATOM 6921 C CE1 . TYR D . 93 ? 62.960 25.184 31.767 0.00 0 D
|
||||
ATOM 6923 C CZ . TYR D . 93 ? 63.348 26.475 31.520 0.00 0 D
|
||||
ATOM 7341 O O . GLY D . 145 ? 60.537 22.517 31.591 -2.14 0 D
|
||||
ATOM 6972 O OH . TYR D . 99 ? 57.322 26.754 30.435 -7.50 0 D
|
||||
ATOM 7366 C CD2 . HIS D . 148 ? 56.698 24.973 27.966 0.00 0 D
|
||||
ATOM 7042 O OE1 . GLU D . 107 ? 58.654 30.340 26.481 0.00 0 D
|
||||
ATOM 7005 C CB . CYS D . 103 ? 54.589 31.213 31.358 0.00 0 D
|
||||
ATOM 6969 C CE1 . TYR D . 99 ? 57.793 27.460 32.634 0.00 0 D
|
||||
ATOM 7002 C CA . CYS D . 103 ? 55.212 32.554 31.707 0.00 0 D
|
||||
ATOM 7007 N N . ASN D . 104 ? 55.693 33.399 29.499 -2.19 0 D
|
||||
ATOM 7050 C CG2 . VAL D . 108 ? 54.739 28.456 28.775 0.00 0 D
|
||||
ATOM 6922 C CE2 . TYR D . 93 ? 62.885 27.524 32.288 0.00 0 D
|
||||
ATOM 7359 N N . HIS D . 148 ? 58.520 21.986 28.512 0.00 0 D
|
||||
ATOM 7367 C CE1 . HIS D . 148 ? 57.036 24.884 25.794 0.00 0 D
|
||||
ATOM 7351 N N ? ASN Dxp 147 ? 61.301 21.977 27.980 -1.51 0 374 D
|
||||
ATOM 7347 C CG ? GLU Dxp 146 ? 64.890 22.259 29.041 0.00 0 373 D
|
||||
ATOM 7357 O OD1 ? ASN Dxp 147 ? 62.276 22.061 24.845 0.00 0 374 D
|
||||
ATOM 6924 O OH ? TYR Dxp 93 ? 64.217 26.725 30.486 0.00 0 320 D
|
||||
ATOM 7043 O OE2 ? GLU Dxp 107 ? 58.461 28.097 26.697 0.00 0 334 D
|
||||
ATOM 7352 C CA ? ASN Dxp 147 ? 60.354 21.610 26.948 0.00 0 374 D
|
||||
ATOM 7368 N NE2 ? HIS Dxp 148 ? 57.049 25.692 26.843 0.00 0 375 D
|
||||
ATOM 6921 C CE1 ? TYR Dxp 93 ? 62.960 25.184 31.767 0.00 0 320 D
|
||||
ATOM 6923 C CZ ? TYR Dxp 93 ? 63.348 26.475 31.520 0.00 0 320 D
|
||||
ATOM 7341 O O ? GLY Dxp 145 ? 60.537 22.517 31.591 -2.14 0 372 D
|
||||
ATOM 6972 O OH ? TYR Dxp 99 ? 57.322 26.754 30.435 -7.50 0 326 D
|
||||
ATOM 7366 C CD2 ? HIS Dxp 148 ? 56.698 24.973 27.966 0.00 0 375 D
|
||||
ATOM 7042 O OE1 ? GLU Dxp 107 ? 58.654 30.340 26.481 0.00 0 334 D
|
||||
ATOM 7005 C CB ? CYS Dxp 103 ? 54.589 31.213 31.358 0.00 0 330 D
|
||||
ATOM 6969 C CE1 ? TYR Dxp 99 ? 57.793 27.460 32.634 0.00 0 326 D
|
||||
ATOM 7002 C CA ? CYS Dxp 103 ? 55.212 32.554 31.707 0.00 0 330 D
|
||||
ATOM 7007 N N ? ASN Dxp 104 ? 55.693 33.399 29.499 -2.19 0 331 D
|
||||
ATOM 7050 C CG2 ? VAL Dxp 108 ? 54.739 28.456 28.775 0.00 0 335 D
|
||||
ATOM 6922 C CE2 ? TYR Dxp 93 ? 62.885 27.524 32.288 0.00 0 320 D
|
||||
ATOM 7359 N N ? HIS Dxp 148 ? 58.520 21.986 28.512 0.00 0 375 D
|
||||
ATOM 7367 C CE1 ? HIS Dxp 148 ? 57.036 24.884 25.794 0.00 0 375 D
|
||||
#
|
||||
|
||||
@@ -8,7 +8,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -16,45 +15,46 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 6918 C CG . TYR D . 93 ? 61.580 25.958 33.620 0.00 0 D
|
||||
ATOM 6919 C CD1 . TYR D . 93 ? 62.073 24.934 32.829 0.00 0 D
|
||||
ATOM 6920 C CD2 . TYR D . 93 ? 62.005 27.260 33.344 0.00 0 D
|
||||
ATOM 6921 C CE1 . TYR D . 93 ? 62.960 25.184 31.767 0.00 0 D
|
||||
ATOM 6922 C CE2 . TYR D . 93 ? 62.885 27.524 32.288 0.00 0 D
|
||||
ATOM 6923 C CZ . TYR D . 93 ? 63.348 26.475 31.520 0.00 0 D
|
||||
ATOM 6924 O OH . TYR D . 93 ? 64.217 26.725 30.486 0.00 0 D
|
||||
ATOM 6967 C CD1 . TYR D . 99 ? 57.416 27.594 33.942 0.00 0 D
|
||||
ATOM 6969 C CE1 . TYR D . 99 ? 57.793 27.460 32.634 0.00 0 D
|
||||
ATOM 6971 C CZ . TYR D . 99 ? 56.929 26.941 31.737 0.00 0 D
|
||||
ATOM 6972 O OH . TYR D . 99 ? 57.322 26.754 30.435 -7.50 0 D
|
||||
ATOM 7002 C CA . CYS D . 103 ? 55.212 32.554 31.707 0.00 0 D
|
||||
ATOM 7003 C C . CYS D . 103 ? 54.962 33.593 30.584 0.00 0 D
|
||||
ATOM 7005 C CB . CYS D . 103 ? 54.589 31.213 31.358 0.00 0 D
|
||||
ATOM 7007 N N . ASN D . 104 ? 55.693 33.399 29.499 -2.19 0 D
|
||||
ATOM 7010 O O . ASN D . 104 ? 54.481 31.968 27.138 0.00 0 D
|
||||
ATOM 7011 C CB . ASN D . 104 ? 56.639 33.986 27.354 0.00 0 D
|
||||
ATOM 7041 C CD . GLU D . 107 ? 58.217 29.195 26.125 0.00 0 D
|
||||
ATOM 7042 O OE1 . GLU D . 107 ? 58.654 30.340 26.481 0.00 0 D
|
||||
ATOM 7043 O OE2 . GLU D . 107 ? 58.461 28.097 26.697 0.00 0 D
|
||||
ATOM 7050 C CG2 . VAL D . 108 ? 54.739 28.456 28.775 0.00 0 D
|
||||
ATOM 7341 O O . GLY D . 145 ? 60.537 22.517 31.591 -2.14 0 D
|
||||
ATOM 7343 C CA . GLU D . 146 ? 62.611 21.622 29.923 0.00 0 D
|
||||
ATOM 7344 C C . GLU D . 146 ? 61.581 21.137 28.962 0.00 0 D
|
||||
ATOM 7346 C CB . GLU D . 146 ? 63.998 21.099 29.466 0.00 0 D
|
||||
ATOM 7347 C CG . GLU D . 146 ? 64.890 22.259 29.041 0.00 0 D
|
||||
ATOM 7348 C CD . GLU D . 146 ? 65.713 22.782 30.201 0.00 0 D
|
||||
ATOM 7350 O OE2 . GLU D . 146 ? 65.715 24.016 30.466 0.00 0 D
|
||||
ATOM 7351 N N . ASN D . 147 ? 61.301 21.977 27.980 -1.51 0 D
|
||||
ATOM 7352 C CA . ASN D . 147 ? 60.354 21.610 26.948 0.00 0 D
|
||||
ATOM 7353 C C . ASN D . 147 ? 58.958 21.268 27.449 0.00 0 D
|
||||
ATOM 7356 C CG . ASN D . 147 ? 62.238 20.932 25.383 0.00 0 D
|
||||
ATOM 7357 O OD1 . ASN D . 147 ? 62.276 22.061 24.845 0.00 0 D
|
||||
ATOM 7359 N N . HIS D . 148 ? 58.520 21.986 28.512 0.00 0 D
|
||||
ATOM 7360 C CA . HIS D . 148 ? 57.206 21.892 29.206 0.00 0 D
|
||||
ATOM 7364 C CG . HIS D . 148 ? 56.483 23.691 27.565 0.00 0 D
|
||||
ATOM 7365 N ND1 . HIS D . 148 ? 56.709 23.664 26.200 0.00 0 D
|
||||
ATOM 7366 C CD2 . HIS D . 148 ? 56.698 24.973 27.966 0.00 0 D
|
||||
ATOM 7367 C CE1 . HIS D . 148 ? 57.036 24.884 25.794 0.00 0 D
|
||||
ATOM 7368 N NE2 . HIS D . 148 ? 57.049 25.692 26.843 0.00 0 D
|
||||
ATOM 6918 C CG ? TYR Dxp 93 ? 61.580 25.958 33.620 0.00 0 320 D
|
||||
ATOM 6919 C CD1 ? TYR Dxp 93 ? 62.073 24.934 32.829 0.00 0 320 D
|
||||
ATOM 6920 C CD2 ? TYR Dxp 93 ? 62.005 27.260 33.344 0.00 0 320 D
|
||||
ATOM 6921 C CE1 ? TYR Dxp 93 ? 62.960 25.184 31.767 0.00 0 320 D
|
||||
ATOM 6922 C CE2 ? TYR Dxp 93 ? 62.885 27.524 32.288 0.00 0 320 D
|
||||
ATOM 6923 C CZ ? TYR Dxp 93 ? 63.348 26.475 31.520 0.00 0 320 D
|
||||
ATOM 6924 O OH ? TYR Dxp 93 ? 64.217 26.725 30.486 0.00 0 320 D
|
||||
ATOM 6967 C CD1 ? TYR Dxp 99 ? 57.416 27.594 33.942 0.00 0 326 D
|
||||
ATOM 6969 C CE1 ? TYR Dxp 99 ? 57.793 27.460 32.634 0.00 0 326 D
|
||||
ATOM 6971 C CZ ? TYR Dxp 99 ? 56.929 26.941 31.737 0.00 0 326 D
|
||||
ATOM 6972 O OH ? TYR Dxp 99 ? 57.322 26.754 30.435 -7.50 0 326 D
|
||||
ATOM 7002 C CA ? CYS Dxp 103 ? 55.212 32.554 31.707 0.00 0 330 D
|
||||
ATOM 7003 C C ? CYS Dxp 103 ? 54.962 33.593 30.584 0.00 0 330 D
|
||||
ATOM 7005 C CB ? CYS Dxp 103 ? 54.589 31.213 31.358 0.00 0 330 D
|
||||
ATOM 7007 N N ? ASN Dxp 104 ? 55.693 33.399 29.499 -2.19 0 331 D
|
||||
ATOM 7010 O O ? ASN Dxp 104 ? 54.481 31.968 27.138 0.00 0 331 D
|
||||
ATOM 7011 C CB ? ASN Dxp 104 ? 56.639 33.986 27.354 0.00 0 331 D
|
||||
ATOM 7041 C CD ? GLU Dxp 107 ? 58.217 29.195 26.125 0.00 0 334 D
|
||||
ATOM 7042 O OE1 ? GLU Dxp 107 ? 58.654 30.340 26.481 0.00 0 334 D
|
||||
ATOM 7043 O OE2 ? GLU Dxp 107 ? 58.461 28.097 26.697 0.00 0 334 D
|
||||
ATOM 7050 C CG2 ? VAL Dxp 108 ? 54.739 28.456 28.775 0.00 0 335 D
|
||||
ATOM 7341 O O ? GLY Dxp 145 ? 60.537 22.517 31.591 -2.14 0 372 D
|
||||
ATOM 7343 C CA ? GLU Dxp 146 ? 62.611 21.622 29.923 0.00 0 373 D
|
||||
ATOM 7344 C C ? GLU Dxp 146 ? 61.581 21.137 28.962 0.00 0 373 D
|
||||
ATOM 7346 C CB ? GLU Dxp 146 ? 63.998 21.099 29.466 0.00 0 373 D
|
||||
ATOM 7347 C CG ? GLU Dxp 146 ? 64.890 22.259 29.041 0.00 0 373 D
|
||||
ATOM 7348 C CD ? GLU Dxp 146 ? 65.713 22.782 30.201 0.00 0 373 D
|
||||
ATOM 7350 O OE2 ? GLU Dxp 146 ? 65.715 24.016 30.466 0.00 0 373 D
|
||||
ATOM 7351 N N ? ASN Dxp 147 ? 61.301 21.977 27.980 -1.51 0 374 D
|
||||
ATOM 7352 C CA ? ASN Dxp 147 ? 60.354 21.610 26.948 0.00 0 374 D
|
||||
ATOM 7353 C C ? ASN Dxp 147 ? 58.958 21.268 27.449 0.00 0 374 D
|
||||
ATOM 7356 C CG ? ASN Dxp 147 ? 62.238 20.932 25.383 0.00 0 374 D
|
||||
ATOM 7357 O OD1 ? ASN Dxp 147 ? 62.276 22.061 24.845 0.00 0 374 D
|
||||
ATOM 7359 N N ? HIS Dxp 148 ? 58.520 21.986 28.512 0.00 0 375 D
|
||||
ATOM 7360 C CA ? HIS Dxp 148 ? 57.206 21.892 29.206 0.00 0 375 D
|
||||
ATOM 7364 C CG ? HIS Dxp 148 ? 56.483 23.691 27.565 0.00 0 375 D
|
||||
ATOM 7365 N ND1 ? HIS Dxp 148 ? 56.709 23.664 26.200 0.00 0 375 D
|
||||
ATOM 7366 C CD2 ? HIS Dxp 148 ? 56.698 24.973 27.966 0.00 0 375 D
|
||||
ATOM 7367 C CE1 ? HIS Dxp 148 ? 57.036 24.884 25.794 0.00 0 375 D
|
||||
ATOM 7368 N NE2 ? HIS Dxp 148 ? 57.049 25.692 26.843 0.00 0 375 D
|
||||
#
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 51:
|
||||
6 - Hydrophobicity Score : 47.8000
|
||||
7 - Polarity Score : 2
|
||||
8 - Amino Acid based volume Score : 4.6000
|
||||
9 - Pocket volume (Monte Carlo) : 150.0913
|
||||
9 - Pocket volume (Monte Carlo) : 149.1685
|
||||
10 -Pocket volume (convex hull) : 1.2098
|
||||
11 - Charge Score : -1
|
||||
12 - Local hydrophobic density Score : 9.0000
|
||||
@@ -30,7 +30,6 @@ _atom_site.label_atom_id
|
||||
_atom_site.label_alt_id
|
||||
_atom_site.label_comp_id
|
||||
_atom_site.label_asym_id
|
||||
_atom_site.label_entity_id
|
||||
_atom_site.label_seq_id
|
||||
_atom_site.pdbx_PDB_ins_code
|
||||
_atom_site.Cartn_x
|
||||
@@ -38,17 +37,18 @@ _atom_site.Cartn_y
|
||||
_atom_site.Cartn_z
|
||||
_atom_site.occupancy
|
||||
_atom_site.pdbx_formal_charge
|
||||
_atom_site.auth_seq_id
|
||||
_atom_site.auth_asym_id
|
||||
ATOM 7225 C CA . ASN D . 131 ? 45.924 1.800 43.735 0.00 0 D
|
||||
ATOM 7200 O O . GLU D . 128 ? 44.959 2.499 40.390 -0.14 0 D
|
||||
ATOM 7230 O OD1 . ASN D . 131 ? 43.485 0.069 43.521 0.00 0 D
|
||||
ATOM 7694 C CB . ILE D . 191 ? 41.235 6.974 42.618 0.00 0 D
|
||||
ATOM 7235 O O . PHE D . 132 ? 45.787 6.192 44.018 -1.07 0 D
|
||||
ATOM 7695 C CG1 . ILE D . 191 ? 42.349 7.275 41.648 0.00 0 D
|
||||
ATOM 7226 C C . ASN D . 131 ? 46.470 2.830 44.735 0.00 0 D
|
||||
ATOM 7227 O O . ASN D . 131 ? 46.271 2.712 45.961 -3.21 0 D
|
||||
ATOM 7250 C CD1 . ILE D . 133 ? 43.160 6.151 47.790 0.00 0 D
|
||||
ATOM 7248 C CG1 . ILE D . 133 ? 43.620 7.064 46.639 0.00 0 D
|
||||
ATOM 7696 C CG2 . ILE D . 191 ? 40.009 6.304 41.967 0.00 0 D
|
||||
ATOM 7690 N N . ILE D . 191 ? 40.443 7.897 44.749 -1.09 0 D
|
||||
ATOM 7225 C CA ? ASN Dxp 131 ? 45.924 1.800 43.735 0.00 0 358 D
|
||||
ATOM 7200 O O ? GLU Dxp 128 ? 44.959 2.499 40.390 -0.14 0 355 D
|
||||
ATOM 7230 O OD1 ? ASN Dxp 131 ? 43.485 0.069 43.521 0.00 0 358 D
|
||||
ATOM 7694 C CB ? ILE Dxp 191 ? 41.235 6.974 42.618 0.00 0 418 D
|
||||
ATOM 7235 O O ? PHE Dxp 132 ? 45.787 6.192 44.018 -1.07 0 359 D
|
||||
ATOM 7695 C CG1 ? ILE Dxp 191 ? 42.349 7.275 41.648 0.00 0 418 D
|
||||
ATOM 7226 C C ? ASN Dxp 131 ? 46.470 2.830 44.735 0.00 0 358 D
|
||||
ATOM 7227 O O ? ASN Dxp 131 ? 46.271 2.712 45.961 -3.21 0 358 D
|
||||
ATOM 7250 C CD1 ? ILE Dxp 133 ? 43.160 6.151 47.790 0.00 0 360 D
|
||||
ATOM 7248 C CG1 ? ILE Dxp 133 ? 43.620 7.064 46.639 0.00 0 360 D
|
||||
ATOM 7696 C CG2 ? ILE Dxp 191 ? 40.009 6.304 41.967 0.00 0 418 D
|
||||
ATOM 7690 N N ? ILE Dxp 191 ? 40.443 7.897 44.749 -1.09 0 418 D
|
||||
#
|
||||
|
||||
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Reference in New Issue
Block a user