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11 Commits
| Author | SHA1 | Date | |
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e57a050dad | ||
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5ef19079e9 |
37183
data/sample/6cs2.cif
Normal file
37183
data/sample/6cs2.cif
Normal file
File diff suppressed because it is too large
Load Diff
31154
data/sample/6cs2.pdb
Normal file
31154
data/sample/6cs2.pdb
Normal file
File diff suppressed because it is too large
Load Diff
@@ -182,7 +182,7 @@ typedef struct s_fparams
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||||
char pdb_path[M_MAX_PDB_NAME_LEN]; /**< The pdb file */
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char topology_path[M_MAX_PDB_NAME_LEN]; /**< a putative topology file*/
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char custom_ligand[M_MAX_PDB_NAME_LEN]; /**container for custom pocket detection using a particular ligand*/
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char custom_pocket_arg[M_MAX_CUSTOM_PÖCKET_LEN];
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char custom_pocket_arg[M_MAX_CUSTOM_POCKET_LEN];
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char **pdb_lst;
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char xlig_chain_code[3];
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char xlig_resname[3];
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@@ -90,6 +90,8 @@ typedef struct s_pdb
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char header[M_PDB_BUF_LEN] ; /**< Header container*/
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char fname[M_PDB_FILE_NAME_LEN]; /**< File name container*/
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float avg_bfactor; /**<overall average B factor*/
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float min_bfactor; /**<overall minimum B factor*/
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float max_bfactor; /**<overall maximum B factor*/
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int model_flag; /**<flag set to 1 if a particular model / conformation was read*/
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int model_number; /**<number of the model read in*/
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@@ -34,7 +34,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
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/* ------------------------------- PUBLIC MACROS ---------------------------- */
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#define M_MAX_PDB_NAME_LEN 200 /**< maximum pdb filename length*/
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#define M_MAX_CUSTOM_PÖCKET_LEN 8000 /** maximum length for a custom pocket string*/
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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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2
makefile
2
makefile
@@ -47,7 +47,7 @@ COS = -DM_OS_LINUX
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CDEBUG = -DMNO_MEM_DEBUG
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CWARN = -W -Wextra -Wwrite-strings -Wstrict-prototypes
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CFLAGS = $(CWARN) $(COS) $(CDEBUG) -O2 -g -pg -std=c99 -I$(PLUGINDIR)/include -I$(PLUGINDIR)/$(ARCH)/molfile
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CFLAGS = $(CWARN) $(COS) $(CDEBUG) -O2 -g -pg -std=gnu99 -I$(PLUGINDIR)/include -I$(PLUGINDIR)/$(ARCH)/molfile
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QCFLAGS = -O -g -pg -ansi
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LGSL = -L$(PATH_GSL)lib -lgsl -lgslcblas
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@@ -423,7 +423,7 @@ void set_atom_based_descriptors(s_atm **atoms, int natoms, s_desc *desc,s_atm *a
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/*fprintf(stdout,":%s:",desc->ligTag);*/
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desc->hydrophobicity_score = desc->hydrophobicity_score/ (float) nb_res_ids ;
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desc->volume_score = desc->volume_score / (float) nb_res_ids ;
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desc->flex /= natoms ;
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desc->prop_polar_atm = ((float) nb_polar_atm) / ((float) natoms) * 100.0 ;
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}
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@@ -120,7 +120,7 @@ s_fparams *get_fpocket_args(int nargs, char **args)
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opterr = 0;
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char *pt;
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char *apt;
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char *residue_string[M_MAX_CUSTOM_PÖCKET_LEN];
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char *residue_string[M_MAX_CUSTOM_POCKET_LEN];
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short custom_ligand_i = 0;
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static struct option fplong_options[] = {/*long options args located in fparams.h*/
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@@ -981,8 +981,8 @@ void print_pocket_usage(FILE *f)
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fprintf(f, "\n\n\033[1mOptional pocket detection parameters\033[0m (default parameters) \n\
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\t-%c --%s (float)\t\t: Minimum radius of an alpha-sphere.\t(%.1f)\n",
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M_PAR_MIN_ASHAPE_SIZE, M_PAR_LONG_MIN_ASHAPE_SIZE, M_MAX_ASHAPE_SIZE_DEFAULT);
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fprintf(f, "\t-%c --%s (float)\t\t: Maximum radius of an alpha-sphere.\t(%.1f)\n", M_PAR_MAX_ASHAPE_SIZE, M_PAR_LONG_MAX_ASHAPE_SIZE, M_MIN_ASHAPE_SIZE_DEFAULT);
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M_PAR_MIN_ASHAPE_SIZE, M_PAR_LONG_MIN_ASHAPE_SIZE, M_MIN_ASHAPE_SIZE_DEFAULT);
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fprintf(f, "\t-%c --%s (float)\t\t: Maximum radius of an alpha-sphere.\t(%.1f)\n", M_PAR_MAX_ASHAPE_SIZE, M_PAR_LONG_MAX_ASHAPE_SIZE, M_MAX_ASHAPE_SIZE_DEFAULT);
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fprintf(f, "\t-%c --%s (float)\t: Distance threshold for clustering algorithm\t(%.1f)\n", M_PAR_CLUST_MAX_DIST, M_PAR_LONG_CLUST_MAX_DIST, M_CLUST_MAX_DIST);
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fprintf(f, "\t-%c --%s (char)\t\t: Specify the clustering method wanted for \n\
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\t\t\t\t\t\t grouping voronoi vertices together (%c)\n\
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@@ -639,6 +639,9 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
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}
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pdb->avg_bfactor = 0.0;
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pdb->min_bfactor = 0.0;
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pdb->max_bfactor = 0.0;
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for (i = 0; i < iatoms; i++)
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{
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atom = atoms + i;
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@@ -652,6 +655,12 @@ void read_mmcif(s_pdb *pdb, const char *ligan, const int keep_lig, int model_num
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atom->ff_radius = 0.0;
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atom->ff_well_depth = 0.0;
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atom->ff_well_depth_set = 0;
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if(atom->bfactor<pdb->min_bfactor){
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pdb->min_bfactor=atom->bfactor;
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}
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if(atom->bfactor>pdb->max_bfactor){
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pdb->max_bfactor=atom->bfactor;
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}
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}
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int num_h_atoms = get_number_of_h_atoms(pdb);
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pdb->avg_bfactor /= (iatoms - num_h_atoms);
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@@ -1444,6 +1444,8 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
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}
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}
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pdb->avg_bfactor = 0.0;
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pdb->min_bfactor = 0.0;
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pdb->max_bfactor = 0.0;
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for (i = 0; i < iatoms; i++)
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||||
{
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atom = atoms + i;
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||||
@@ -1457,6 +1459,12 @@ void rpdb_read(s_pdb *pdb, const char *ligan, const int keep_lig, int model_numb
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atom->ff_radius = 0.0;
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||||
atom->ff_well_depth = 0.0;
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||||
atom->ff_well_depth_set = 0;
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if(atom->bfactor<pdb->min_bfactor){
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||||
pdb->min_bfactor=atom->bfactor;
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||||
}
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||||
if(atom->bfactor>pdb->max_bfactor){
|
||||
pdb->max_bfactor=atom->bfactor;
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||||
}
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||||
}
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||||
int num_h_atoms = get_number_of_h_atoms(pdb);
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||||
pdb->natoms_h = num_h_atoms;
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||||
@@ -978,11 +978,13 @@ float testVvertice(float xyz[3], int curNbIdx[4], s_atm *atoms,
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z = xyz[2] - zshift;
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||||
float baryx = 0.0, baryy = 0.0, baryz = 0.0;
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float barybf = 0.0; /*temporary b factor for all atoms contacting the sphere*/
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||||
float sdbf=0.0;
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||||
// if(curNbIdx[0]!=lvvert->h_tr[curNbIdx[0]]) printf("%d vs %d : %s vs %s\n",curNbIdx[0],lvvert->h_tr[curNbIdx[0]],atoms[curNbIdx[0]].symbol,atoms[lvvert->h_tr[curNbIdx[0]]].symbol);
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s_atm *cura;
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short unsigned int cur_atom_index = 0;
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int n_explicit_atoms_ok = 0;
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int vidx;
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if (params->xpocket_n > 0)
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{
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@@ -1063,7 +1065,14 @@ float testVvertice(float xyz[3], int curNbIdx[4], s_atm *atoms,
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return (-1.0);
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}
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if (avg_bfactor > 0.0 && barybf / avg_bfactor > 1.4)
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//Compute local bfactor standard deviation (aims to avoid filtering out collective motions)
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for(vidx=0;vidx<4;vidx++){
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cura = &(atoms[lvvert->h_tr[curNbIdx[vidx]]]);
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sdbf += (cura->bfactor-barybf)*(cura->bfactor-barybf);
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}
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sdbf=sqrt(sdbf/3);
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if (((sdbf>avg_bfactor) || (sdbf>((pdb->max_bfactor-pdb->min_bfactor)/4))) && ((avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4)))
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// if ((avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4))
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return (-1.0);
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/*now test if the vertice is not too far away from the pocket*/
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if (dist(baryx, baryy, baryz, xyz[0], xyz[1], xyz[2]) > 1.0 && distVatom1 > (max_asph_size - 1.5))
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@@ -1427,37 +1436,51 @@ void DEPR_write_pdb_vert(FILE *f, s_vvertice *v)
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*/
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void write_pdb_vert(FILE *f, s_vvertice *v, int i)
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||||
{
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if(v->electrostatic_energy!=0.0){
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if (v->electrostatic_energy <= -0.05)
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||||
{
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||||
write_pdb_atom_line(f, "HETATM", i, " POL",
|
||||
' ', "ACC", "O", v->resid, ' ',
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||||
v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);
|
||||
/*write_mmcif_atom_line(f, "HETATM", i, " POL",
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||||
' ', "ACC", "O", v->resid, ' ',
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||||
v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);*/
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||||
}
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||||
else if (v->electrostatic_energy >= 0.05)
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{
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write_pdb_atom_line(f, "HETATM", i, " POL", ' ', "DON", "N",
|
||||
v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
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||||
"Ve", -1, 0.0);
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||||
/*write_mmcif_atom_line(f, "HETATM", i, " POL", ' ', "DON", "N",
|
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v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);*/
|
||||
}
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||||
else
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||||
{
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write_pdb_atom_line(f, "HETATM", i, "APOL", ' ', "STP", "C",
|
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v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);
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||||
/* write_mmcif_atom_line(f, "HETATM", i, " POL",
|
||||
' ', "ACC", "O", v->resid, ' ',
|
||||
v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);*/
|
||||
}
|
||||
}
|
||||
else {
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if (v->type == M_APOLAR_AS)
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write_pdb_atom_line(f, "HETATM", i, "APOL",
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' ', "STP", "C", v->resid, ' ',
|
||||
v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);
|
||||
|
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if (v->electrostatic_energy <= -0.05)
|
||||
{
|
||||
write_pdb_atom_line(f, "HETATM", i, " POL",
|
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' ', "ACC", "O", v->resid, ' ',
|
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v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);
|
||||
/*write_mmcif_atom_line(f, "HETATM", i, " POL",
|
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' ', "ACC", "O", v->resid, ' ',
|
||||
v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);*/
|
||||
}
|
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else if (v->electrostatic_energy >= 0.05)
|
||||
{
|
||||
write_pdb_atom_line(f, "HETATM", i, " POL", ' ', "DON", "N",
|
||||
v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);
|
||||
/*write_mmcif_atom_line(f, "HETATM", i, " POL", ' ', "DON", "N",
|
||||
v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);*/
|
||||
}
|
||||
else
|
||||
{
|
||||
write_pdb_atom_line(f, "HETATM", i, "APOL", ' ', "STP", "C",
|
||||
v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);
|
||||
/* write_mmcif_atom_line(f, "HETATM", i, " POL",
|
||||
' ', "ACC", "O", v->resid, ' ',
|
||||
v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);*/
|
||||
else
|
||||
write_pdb_atom_line(f, "HETATM", v->id, " POL", ' ', "STP", "C",
|
||||
v->resid, ' ', v->x, v->y, v->z, 0.0, 0.0, 0,
|
||||
"Ve", -1, 0.0);
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
void write_mmcif_vert(FILE *f, s_vvertice *v, int i)
|
||||
|
||||
@@ -524,6 +524,7 @@ void write_each_pocket(const char out_path[], c_lst_pockets *pockets) {
|
||||
void write_pocket_pqr(const char out[], s_pocket *pocket) {
|
||||
node_vertice *vcur = NULL;
|
||||
int i=0;
|
||||
|
||||
FILE *f = fopen(out, "w");
|
||||
if (f && pocket) {
|
||||
fprintf(f, "HEADER\n");
|
||||
@@ -607,7 +608,7 @@ void write_pocket_pdb(const char out[], s_pocket *pocket) {
|
||||
fprintf(f, "HEADER 7 - Polarity Score : %5d\n", pocket->pdesc->polarity_score);
|
||||
fprintf(f, "HEADER 8 - Amino Acid based volume Score : %.4f\n", pocket->pdesc->volume_score);
|
||||
fprintf(f, "HEADER 9 - Pocket volume (Monte Carlo) : %.4f\n", pocket->pdesc->volume);
|
||||
fprintf(f, "HEADER 10 -Pocket volume (convex hull) : %.4f\n", pocket->pdesc->convex_hull_volume);
|
||||
fprintf(f, "HEADER 10 - Pocket volume (convex hull) : %.4f\n", pocket->pdesc->convex_hull_volume);
|
||||
fprintf(f, "HEADER 11 - Charge Score : %5d\n", pocket->pdesc->charge_score);
|
||||
fprintf(f, "HEADER 12 - Local hydrophobic density Score : %.4f\n", pocket->pdesc->mean_loc_hyd_dens);
|
||||
fprintf(f, "HEADER 13 - Number of apolar alpha sphere : %5d\n", pocket->nAlphaApol);
|
||||
|
||||
@@ -5,7 +5,7 @@ Pocket 1 :
|
||||
Total SASA : 8.888
|
||||
Polar SASA : 6.473
|
||||
Apolar SASA : 2.415
|
||||
Volume : 585.250
|
||||
Volume : 590.402
|
||||
Mean local hydrophobic density : 38.950
|
||||
Mean alpha sphere radius : 3.904
|
||||
Mean alp. sph. solvent access : 0.457
|
||||
@@ -17,37 +17,16 @@ Pocket 1 :
|
||||
Proportion of polar atoms: 43.636
|
||||
Alpha sphere density : 5.607
|
||||
Cent. of mass - Alpha Sphere max dist: 14.180
|
||||
Flexibility : 0.206
|
||||
Flexibility : 0.089
|
||||
|
||||
Pocket 2 :
|
||||
Score : 0.140
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 19
|
||||
Total SASA : 55.125
|
||||
Polar SASA : 23.727
|
||||
Apolar SASA : 31.398
|
||||
Volume : 262.323
|
||||
Mean local hydrophobic density : 4.000
|
||||
Mean alpha sphere radius : 3.971
|
||||
Mean alp. sph. solvent access : 0.614
|
||||
Apolar alpha sphere proportion : 0.263
|
||||
Hydrophobicity score: 12.167
|
||||
Volume score: 4.250
|
||||
Polarity score: 7
|
||||
Charge score : 1
|
||||
Proportion of polar atoms: 56.522
|
||||
Alpha sphere density : 3.460
|
||||
Cent. of mass - Alpha Sphere max dist: 9.040
|
||||
Flexibility : 0.893
|
||||
|
||||
Pocket 3 :
|
||||
Score : 0.127
|
||||
Druggability Score : 0.006
|
||||
Number of Alpha Spheres : 18
|
||||
Total SASA : 13.148
|
||||
Polar SASA : 1.071
|
||||
Apolar SASA : 12.076
|
||||
Volume : 77.200
|
||||
Volume : 78.453
|
||||
Mean local hydrophobic density : 17.000
|
||||
Mean alpha sphere radius : 3.543
|
||||
Mean alp. sph. solvent access : 0.402
|
||||
@@ -59,16 +38,16 @@ Pocket 3 :
|
||||
Proportion of polar atoms: 7.143
|
||||
Alpha sphere density : 1.532
|
||||
Cent. of mass - Alpha Sphere max dist: 3.109
|
||||
Flexibility : 0.632
|
||||
Flexibility : 0.273
|
||||
|
||||
Pocket 4 :
|
||||
Pocket 3 :
|
||||
Score : 0.120
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 37
|
||||
Total SASA : 72.975
|
||||
Polar SASA : 34.331
|
||||
Apolar SASA : 38.644
|
||||
Volume : 253.085
|
||||
Volume : 245.352
|
||||
Mean local hydrophobic density : 7.000
|
||||
Mean alpha sphere radius : 3.703
|
||||
Mean alp. sph. solvent access : 0.441
|
||||
@@ -80,7 +59,28 @@ Pocket 4 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 3.103
|
||||
Cent. of mass - Alpha Sphere max dist: 8.153
|
||||
Flexibility : 0.345
|
||||
Flexibility : 0.149
|
||||
|
||||
Pocket 4 :
|
||||
Score : 0.109
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 22
|
||||
Total SASA : 68.866
|
||||
Polar SASA : 30.222
|
||||
Apolar SASA : 38.644
|
||||
Volume : 348.112
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 4.052
|
||||
Mean alp. sph. solvent access : 0.605
|
||||
Apolar alpha sphere proportion : 0.273
|
||||
Hydrophobicity score: 8.846
|
||||
Volume score: 4.231
|
||||
Polarity score: 8
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 57.692
|
||||
Alpha sphere density : 3.539
|
||||
Cent. of mass - Alpha Sphere max dist: 9.040
|
||||
Flexibility : 0.444
|
||||
|
||||
Pocket 5 :
|
||||
Score : 0.099
|
||||
@@ -89,7 +89,7 @@ Pocket 5 :
|
||||
Total SASA : 49.935
|
||||
Polar SASA : 36.651
|
||||
Apolar SASA : 13.284
|
||||
Volume : 192.686
|
||||
Volume : 191.749
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.800
|
||||
Mean alp. sph. solvent access : 0.414
|
||||
@@ -101,7 +101,7 @@ Pocket 5 :
|
||||
Proportion of polar atoms: 66.667
|
||||
Alpha sphere density : 2.630
|
||||
Cent. of mass - Alpha Sphere max dist: 5.374
|
||||
Flexibility : 0.461
|
||||
Flexibility : 0.199
|
||||
|
||||
Pocket 6 :
|
||||
Score : 0.082
|
||||
@@ -110,7 +110,7 @@ Pocket 6 :
|
||||
Total SASA : 33.550
|
||||
Polar SASA : 21.473
|
||||
Apolar SASA : 12.076
|
||||
Volume : 117.318
|
||||
Volume : 113.865
|
||||
Mean local hydrophobic density : 4.000
|
||||
Mean alpha sphere radius : 3.603
|
||||
Mean alp. sph. solvent access : 0.400
|
||||
@@ -125,34 +125,13 @@ Pocket 6 :
|
||||
Flexibility : 0.000
|
||||
|
||||
Pocket 7 :
|
||||
Score : 0.082
|
||||
Druggability Score : 0.005
|
||||
Number of Alpha Spheres : 31
|
||||
Total SASA : 82.474
|
||||
Polar SASA : 25.715
|
||||
Apolar SASA : 56.759
|
||||
Volume : 340.515
|
||||
Mean local hydrophobic density : 14.750
|
||||
Mean alpha sphere radius : 4.083
|
||||
Mean alp. sph. solvent access : 0.590
|
||||
Apolar alpha sphere proportion : 0.516
|
||||
Hydrophobicity score: 15.727
|
||||
Volume score: 4.182
|
||||
Polarity score: 6
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 44.444
|
||||
Alpha sphere density : 3.292
|
||||
Cent. of mass - Alpha Sphere max dist: 8.916
|
||||
Flexibility : 0.730
|
||||
|
||||
Pocket 8 :
|
||||
Score : 0.080
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 15
|
||||
Total SASA : 24.543
|
||||
Polar SASA : 6.429
|
||||
Apolar SASA : 18.114
|
||||
Volume : 110.939
|
||||
Volume : 111.778
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 3.630
|
||||
Mean alp. sph. solvent access : 0.358
|
||||
@@ -164,16 +143,16 @@ Pocket 8 :
|
||||
Proportion of polar atoms: 42.857
|
||||
Alpha sphere density : 1.666
|
||||
Cent. of mass - Alpha Sphere max dist: 3.746
|
||||
Flexibility : 0.068
|
||||
Flexibility : 0.029
|
||||
|
||||
Pocket 9 :
|
||||
Pocket 8 :
|
||||
Score : 0.043
|
||||
Druggability Score : 0.009
|
||||
Number of Alpha Spheres : 22
|
||||
Total SASA : 81.162
|
||||
Polar SASA : 10.803
|
||||
Apolar SASA : 70.359
|
||||
Volume : 257.653
|
||||
Volume : 254.082
|
||||
Mean local hydrophobic density : 15.000
|
||||
Mean alpha sphere radius : 3.719
|
||||
Mean alp. sph. solvent access : 0.435
|
||||
@@ -185,16 +164,16 @@ Pocket 9 :
|
||||
Proportion of polar atoms: 26.316
|
||||
Alpha sphere density : 3.360
|
||||
Cent. of mass - Alpha Sphere max dist: 6.916
|
||||
Flexibility : 0.655
|
||||
Flexibility : 0.282
|
||||
|
||||
Pocket 10 :
|
||||
Pocket 9 :
|
||||
Score : 0.040
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 16
|
||||
Total SASA : 74.931
|
||||
Polar SASA : 39.910
|
||||
Apolar SASA : 35.021
|
||||
Volume : 253.870
|
||||
Volume : 265.169
|
||||
Mean local hydrophobic density : 6.000
|
||||
Mean alpha sphere radius : 3.866
|
||||
Mean alp. sph. solvent access : 0.612
|
||||
@@ -206,16 +185,16 @@ Pocket 10 :
|
||||
Proportion of polar atoms: 42.105
|
||||
Alpha sphere density : 3.366
|
||||
Cent. of mass - Alpha Sphere max dist: 6.920
|
||||
Flexibility : 0.769
|
||||
Flexibility : 0.332
|
||||
|
||||
Pocket 11 :
|
||||
Pocket 10 :
|
||||
Score : 0.033
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 16
|
||||
Total SASA : 59.946
|
||||
Polar SASA : 41.831
|
||||
Apolar SASA : 18.114
|
||||
Volume : 189.370
|
||||
Volume : 184.388
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.746
|
||||
Mean alp. sph. solvent access : 0.505
|
||||
@@ -227,37 +206,37 @@ Pocket 11 :
|
||||
Proportion of polar atoms: 60.000
|
||||
Alpha sphere density : 2.650
|
||||
Cent. of mass - Alpha Sphere max dist: 6.451
|
||||
Flexibility : 0.948
|
||||
Flexibility : 0.408
|
||||
|
||||
Pocket 11 :
|
||||
Score : 0.028
|
||||
Druggability Score : 0.004
|
||||
Number of Alpha Spheres : 33
|
||||
Total SASA : 107.153
|
||||
Polar SASA : 31.072
|
||||
Apolar SASA : 76.081
|
||||
Volume : 425.611
|
||||
Mean local hydrophobic density : 14.750
|
||||
Mean alpha sphere radius : 4.088
|
||||
Mean alp. sph. solvent access : 0.593
|
||||
Apolar alpha sphere proportion : 0.485
|
||||
Hydrophobicity score: 15.727
|
||||
Volume score: 4.182
|
||||
Polarity score: 6
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 40.000
|
||||
Alpha sphere density : 3.609
|
||||
Cent. of mass - Alpha Sphere max dist: 10.761
|
||||
Flexibility : 0.370
|
||||
|
||||
Pocket 12 :
|
||||
Score : 0.033
|
||||
Druggability Score : 0.295
|
||||
Number of Alpha Spheres : 35
|
||||
Total SASA : 99.895
|
||||
Polar SASA : 12.946
|
||||
Apolar SASA : 86.949
|
||||
Volume : 306.298
|
||||
Mean local hydrophobic density : 32.941
|
||||
Mean alpha sphere radius : 3.827
|
||||
Mean alp. sph. solvent access : 0.450
|
||||
Apolar alpha sphere proportion : 0.971
|
||||
Hydrophobicity score: 67.091
|
||||
Volume score: 5.727
|
||||
Polarity score: 5
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 19.231
|
||||
Alpha sphere density : 3.327
|
||||
Cent. of mass - Alpha Sphere max dist: 6.862
|
||||
Flexibility : 0.625
|
||||
|
||||
Pocket 13 :
|
||||
Score : 0.023
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 25
|
||||
Total SASA : 95.745
|
||||
Polar SASA : 55.893
|
||||
Apolar SASA : 39.852
|
||||
Volume : 418.062
|
||||
Volume : 417.352
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 4.066
|
||||
Mean alp. sph. solvent access : 0.569
|
||||
@@ -269,16 +248,16 @@ Pocket 13 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 3.596
|
||||
Cent. of mass - Alpha Sphere max dist: 9.100
|
||||
Flexibility : 0.563
|
||||
Flexibility : 0.243
|
||||
|
||||
Pocket 14 :
|
||||
Pocket 13 :
|
||||
Score : 0.014
|
||||
Druggability Score : 0.006
|
||||
Number of Alpha Spheres : 25
|
||||
Total SASA : 93.954
|
||||
Polar SASA : 32.365
|
||||
Apolar SASA : 61.589
|
||||
Volume : 370.607
|
||||
Volume : 369.771
|
||||
Mean local hydrophobic density : 11.000
|
||||
Mean alpha sphere radius : 4.069
|
||||
Mean alp. sph. solvent access : 0.617
|
||||
@@ -290,16 +269,16 @@ Pocket 14 :
|
||||
Proportion of polar atoms: 41.667
|
||||
Alpha sphere density : 3.378
|
||||
Cent. of mass - Alpha Sphere max dist: 9.735
|
||||
Flexibility : 0.574
|
||||
Flexibility : 0.248
|
||||
|
||||
Pocket 15 :
|
||||
Pocket 14 :
|
||||
Score : 0.006
|
||||
Druggability Score : 0.009
|
||||
Number of Alpha Spheres : 29
|
||||
Total SASA : 113.512
|
||||
Polar SASA : 38.639
|
||||
Apolar SASA : 74.873
|
||||
Volume : 421.636
|
||||
Volume : 419.488
|
||||
Mean local hydrophobic density : 15.000
|
||||
Mean alpha sphere radius : 4.236
|
||||
Mean alp. sph. solvent access : 0.683
|
||||
@@ -311,7 +290,28 @@ Pocket 15 :
|
||||
Proportion of polar atoms: 37.037
|
||||
Alpha sphere density : 4.007
|
||||
Cent. of mass - Alpha Sphere max dist: 10.728
|
||||
Flexibility : 0.608
|
||||
Flexibility : 0.262
|
||||
|
||||
Pocket 15 :
|
||||
Score : 0.005
|
||||
Druggability Score : 0.526
|
||||
Number of Alpha Spheres : 38
|
||||
Total SASA : 113.179
|
||||
Polar SASA : 12.946
|
||||
Apolar SASA : 100.233
|
||||
Volume : 359.526
|
||||
Mean local hydrophobic density : 35.838
|
||||
Mean alpha sphere radius : 3.829
|
||||
Mean alp. sph. solvent access : 0.472
|
||||
Apolar alpha sphere proportion : 0.974
|
||||
Hydrophobicity score: 67.091
|
||||
Volume score: 5.727
|
||||
Polarity score: 5
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 16.667
|
||||
Alpha sphere density : 3.420
|
||||
Cent. of mass - Alpha Sphere max dist: 7.998
|
||||
Flexibility : 0.314
|
||||
|
||||
Pocket 16 :
|
||||
Score : -0.011
|
||||
@@ -320,7 +320,7 @@ Pocket 16 :
|
||||
Total SASA : 78.643
|
||||
Polar SASA : 50.868
|
||||
Apolar SASA : 27.775
|
||||
Volume : 269.811
|
||||
Volume : 268.902
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.747
|
||||
Mean alp. sph. solvent access : 0.563
|
||||
@@ -332,7 +332,7 @@ Pocket 16 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 2.899
|
||||
Cent. of mass - Alpha Sphere max dist: 7.698
|
||||
Flexibility : 0.313
|
||||
Flexibility : 0.135
|
||||
|
||||
Pocket 17 :
|
||||
Score : -0.021
|
||||
@@ -341,7 +341,7 @@ Pocket 17 :
|
||||
Total SASA : 55.726
|
||||
Polar SASA : 37.612
|
||||
Apolar SASA : 18.114
|
||||
Volume : 169.833
|
||||
Volume : 171.872
|
||||
Mean local hydrophobic density : 10.000
|
||||
Mean alpha sphere radius : 3.984
|
||||
Mean alp. sph. solvent access : 0.501
|
||||
@@ -353,28 +353,28 @@ Pocket 17 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 1.832
|
||||
Cent. of mass - Alpha Sphere max dist: 3.476
|
||||
Flexibility : 0.595
|
||||
Flexibility : 0.257
|
||||
|
||||
Pocket 18 :
|
||||
Score : -0.086
|
||||
Score : -0.072
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 18
|
||||
Total SASA : 90.467
|
||||
Polar SASA : 32.343
|
||||
Apolar SASA : 58.124
|
||||
Volume : 257.485
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 4.040
|
||||
Mean alp. sph. solvent access : 0.490
|
||||
Apolar alpha sphere proportion : 0.056
|
||||
Hydrophobicity score: 33.300
|
||||
Volume score: 4.600
|
||||
Polarity score: 6
|
||||
Charge score : 2
|
||||
Proportion of polar atoms: 47.368
|
||||
Alpha sphere density : 2.586
|
||||
Cent. of mass - Alpha Sphere max dist: 5.626
|
||||
Flexibility : 0.768
|
||||
Number of Alpha Spheres : 16
|
||||
Total SASA : 61.067
|
||||
Polar SASA : 15.177
|
||||
Apolar SASA : 45.890
|
||||
Volume : 164.296
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 3.903
|
||||
Mean alp. sph. solvent access : 0.516
|
||||
Apolar alpha sphere proportion : 0.375
|
||||
Hydrophobicity score: 9.143
|
||||
Volume score: 4.714
|
||||
Polarity score: 5
|
||||
Charge score : 1
|
||||
Proportion of polar atoms: 30.769
|
||||
Alpha sphere density : 1.575
|
||||
Cent. of mass - Alpha Sphere max dist: 3.520
|
||||
Flexibility : 0.419
|
||||
|
||||
Pocket 19 :
|
||||
Score : -0.086
|
||||
@@ -383,7 +383,7 @@ Pocket 19 :
|
||||
Total SASA : 91.415
|
||||
Polar SASA : 51.563
|
||||
Apolar SASA : 39.852
|
||||
Volume : 201.650
|
||||
Volume : 208.742
|
||||
Mean local hydrophobic density : 2.000
|
||||
Mean alpha sphere radius : 3.840
|
||||
Mean alp. sph. solvent access : 0.453
|
||||
@@ -395,5 +395,26 @@ Pocket 19 :
|
||||
Proportion of polar atoms: 53.333
|
||||
Alpha sphere density : 2.483
|
||||
Cent. of mass - Alpha Sphere max dist: 6.556
|
||||
Flexibility : 0.556
|
||||
Flexibility : 0.240
|
||||
|
||||
Pocket 20 :
|
||||
Score : -0.094
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 21
|
||||
Total SASA : 94.090
|
||||
Polar SASA : 32.343
|
||||
Apolar SASA : 61.747
|
||||
Volume : 269.433
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 4.009
|
||||
Mean alp. sph. solvent access : 0.541
|
||||
Apolar alpha sphere proportion : 0.048
|
||||
Hydrophobicity score: 33.300
|
||||
Volume score: 4.600
|
||||
Polarity score: 6
|
||||
Charge score : 2
|
||||
Proportion of polar atoms: 45.000
|
||||
Alpha sphere density : 2.500
|
||||
Cent. of mass - Alpha Sphere max dist: 5.626
|
||||
Flexibility : 0.352
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@@ -107,405 +107,432 @@ ATOM 103 C STP 1 8.025 9.593 3.157 0.00 4.18
|
||||
ATOM 104 C STP 1 9.377 9.170 3.567 0.00 4.51
|
||||
ATOM 105 O STP 1 9.399 8.934 3.561 0.00 4.38
|
||||
ATOM 106 O STP 1 9.649 9.131 3.392 0.00 4.48
|
||||
ATOM 107 O STP 2 17.904 16.846 2.034 0.00 4.00
|
||||
ATOM 108 C STP 2 13.212 24.010 -0.223 0.00 3.56
|
||||
ATOM 109 O STP 2 13.590 24.333 -0.124 0.00 3.66
|
||||
ATOM 110 C STP 2 16.767 18.684 1.078 0.00 4.22
|
||||
ATOM 111 C STP 2 16.715 18.704 1.057 0.00 4.20
|
||||
ATOM 112 O STP 2 17.342 17.855 1.830 0.00 4.24
|
||||
ATOM 113 O STP 2 17.041 17.846 1.980 0.00 4.08
|
||||
ATOM 114 O STP 2 16.580 19.060 0.747 0.00 4.27
|
||||
ATOM 115 O STP 2 17.635 17.024 1.403 0.00 3.80
|
||||
ATOM 116 O STP 2 17.395 17.419 1.401 0.00 3.89
|
||||
ATOM 117 C STP 2 16.900 18.376 1.091 0.00 4.07
|
||||
ATOM 118 O STP 2 17.782 16.444 1.256 0.00 3.57
|
||||
ATOM 119 O STP 2 14.632 22.244 -1.461 0.00 3.60
|
||||
ATOM 120 O STP 2 14.379 23.675 -0.187 0.00 4.18
|
||||
ATOM 121 O STP 2 14.950 20.959 -0.498 0.00 4.03
|
||||
ATOM 122 O STP 2 16.062 19.544 -0.072 0.00 4.25
|
||||
ATOM 123 O STP 2 16.188 19.842 -0.177 0.00 4.42
|
||||
ATOM 124 C STP 2 16.044 18.633 0.739 0.00 3.73
|
||||
ATOM 125 O STP 2 15.502 19.054 -0.011 0.00 3.68
|
||||
ATOM 126 C STP 3 5.666 -2.347 9.650 0.00 3.64
|
||||
ATOM 127 C STP 3 5.663 -2.342 9.659 0.00 3.64
|
||||
ATOM 128 C STP 3 4.857 -3.237 11.687 0.00 3.51
|
||||
ATOM 129 C STP 3 4.909 -3.421 12.179 0.00 3.52
|
||||
ATOM 130 C STP 3 4.463 -1.923 10.602 0.00 3.52
|
||||
ATOM 131 C STP 3 4.751 -3.640 11.929 0.00 3.49
|
||||
ATOM 132 C STP 3 4.816 -3.657 12.202 0.00 3.51
|
||||
ATOM 133 C STP 3 5.643 -2.334 9.598 0.00 3.62
|
||||
ATOM 134 C STP 3 5.573 -2.273 9.693 0.00 3.63
|
||||
ATOM 135 C STP 3 5.625 -2.300 9.658 0.00 3.64
|
||||
ATOM 136 C STP 3 5.618 -2.250 9.664 0.00 3.62
|
||||
ATOM 137 C STP 3 4.669 -1.977 10.488 0.00 3.53
|
||||
ATOM 138 C STP 3 4.819 -1.860 10.403 0.00 3.43
|
||||
ATOM 139 C STP 3 4.472 -1.924 10.605 0.00 3.53
|
||||
ATOM 140 C STP 3 4.423 -1.750 10.637 0.00 3.43
|
||||
ATOM 141 C STP 3 4.474 -1.928 10.609 0.00 3.53
|
||||
ATOM 142 C STP 3 4.552 -2.069 10.740 0.00 3.51
|
||||
ATOM 143 C STP 3 4.780 -3.687 12.261 0.00 3.48
|
||||
ATOM 144 O STP 4 10.707 8.465 9.562 0.00 3.56
|
||||
ATOM 145 O STP 4 11.897 7.600 10.387 0.00 3.53
|
||||
ATOM 146 O STP 4 11.713 7.651 10.429 0.00 3.61
|
||||
ATOM 147 O STP 4 11.722 7.673 10.440 0.00 3.59
|
||||
ATOM 148 O STP 4 11.706 7.635 10.442 0.00 3.60
|
||||
ATOM 149 O STP 4 13.057 5.577 11.209 0.00 3.45
|
||||
ATOM 150 C STP 4 13.599 4.782 12.622 0.00 3.56
|
||||
ATOM 151 O STP 4 12.926 5.521 11.298 0.00 3.49
|
||||
ATOM 152 O STP 4 11.593 6.620 11.138 0.00 3.56
|
||||
ATOM 153 O STP 4 11.150 6.837 11.229 0.00 3.58
|
||||
ATOM 154 O STP 4 11.203 6.847 11.061 0.00 3.66
|
||||
ATOM 155 O STP 4 10.100 6.854 10.639 0.00 3.72
|
||||
ATOM 156 O STP 4 10.043 6.829 10.609 0.00 3.72
|
||||
ATOM 157 O STP 4 10.008 6.832 11.002 0.00 3.55
|
||||
ATOM 158 O STP 4 9.996 6.814 10.721 0.00 3.65
|
||||
ATOM 159 O STP 4 14.136 3.921 15.176 0.00 4.64
|
||||
ATOM 160 O STP 4 13.450 4.065 15.198 0.00 4.27
|
||||
ATOM 161 O STP 4 14.349 4.009 14.805 0.00 4.61
|
||||
ATOM 162 O STP 4 13.844 4.358 14.153 0.00 4.07
|
||||
ATOM 163 C STP 4 14.400 4.002 14.664 0.00 4.57
|
||||
ATOM 164 C STP 4 13.873 4.433 13.491 0.00 3.88
|
||||
ATOM 165 C STP 4 13.578 4.355 12.749 0.00 3.43
|
||||
ATOM 166 O STP 4 9.524 6.563 10.325 0.00 3.47
|
||||
ATOM 167 C STP 4 9.327 7.050 10.077 0.00 3.46
|
||||
ATOM 168 O STP 4 10.903 8.245 9.723 0.00 3.55
|
||||
ATOM 169 O STP 4 11.424 7.798 10.169 0.00 3.58
|
||||
ATOM 170 O STP 4 10.102 6.908 10.584 0.00 3.71
|
||||
ATOM 171 O STP 4 10.425 8.337 9.557 0.00 3.58
|
||||
ATOM 172 O STP 4 10.324 8.322 9.469 0.00 3.54
|
||||
ATOM 173 O STP 4 10.351 8.314 9.560 0.00 3.59
|
||||
ATOM 174 C STP 4 10.082 7.855 9.856 0.00 3.56
|
||||
ATOM 175 C STP 4 9.763 7.428 9.952 0.00 3.52
|
||||
ATOM 176 C STP 4 9.808 6.869 10.405 0.00 3.64
|
||||
ATOM 177 O STP 4 10.016 6.824 10.586 0.00 3.71
|
||||
ATOM 178 O STP 4 9.960 6.815 10.553 0.00 3.70
|
||||
ATOM 179 O STP 4 9.895 6.462 10.350 0.00 3.45
|
||||
ATOM 180 O STP 4 9.826 6.743 10.451 0.00 3.64
|
||||
ATOM 181 O STP 5 -3.903 9.091 -8.804 0.00 4.57
|
||||
ATOM 182 O STP 5 -3.754 8.992 -8.593 0.00 4.51
|
||||
ATOM 183 O STP 5 -2.044 6.009 -7.092 0.00 3.61
|
||||
ATOM 184 O STP 5 -2.612 5.104 -6.282 0.00 3.41
|
||||
ATOM 185 O STP 5 -2.076 5.517 -6.742 0.00 3.61
|
||||
ATOM 186 O STP 5 -1.785 5.216 -7.035 0.00 3.65
|
||||
ATOM 187 O STP 5 -3.701 8.983 -8.573 0.00 4.49
|
||||
ATOM 188 O STP 5 -3.246 8.932 -8.467 0.00 4.30
|
||||
ATOM 189 O STP 5 -1.423 9.628 -8.928 0.00 3.47
|
||||
ATOM 190 O STP 5 -2.819 9.025 -8.670 0.00 4.13
|
||||
ATOM 191 O STP 5 -1.924 8.885 -8.753 0.00 3.78
|
||||
ATOM 192 O STP 5 -1.997 4.980 -6.859 0.00 3.52
|
||||
ATOM 193 O STP 5 -1.773 5.141 -7.052 0.00 3.64
|
||||
ATOM 194 O STP 5 -1.816 5.091 -7.152 0.00 3.55
|
||||
ATOM 195 O STP 5 -1.491 5.021 -7.121 0.00 3.59
|
||||
ATOM 196 O STP 5 -1.417 4.986 -7.145 0.00 3.57
|
||||
ATOM 197 O STP 5 -1.425 4.982 -7.131 0.00 3.57
|
||||
ATOM 198 O STP 5 -2.908 8.645 -8.261 0.00 4.08
|
||||
ATOM 199 O STP 5 -1.967 6.532 -7.237 0.00 3.55
|
||||
ATOM 200 C STP 5 -2.911 8.402 -8.137 0.00 3.98
|
||||
ATOM 201 O STP 5 -1.038 7.720 -7.892 0.00 3.49
|
||||
ATOM 202 O STP 5 -1.266 8.004 -8.024 0.00 3.55
|
||||
ATOM 203 C STP 6 17.284 -3.003 -7.392 0.00 3.79
|
||||
ATOM 204 C STP 6 17.140 -3.037 -7.495 0.00 3.70
|
||||
ATOM 205 C STP 6 17.287 -2.942 -7.558 0.00 3.71
|
||||
ATOM 206 O STP 6 15.862 -3.114 -6.582 0.00 3.49
|
||||
ATOM 207 O STP 6 18.410 -1.869 -6.831 0.00 3.46
|
||||
ATOM 208 O STP 6 18.093 -1.568 -4.665 0.00 3.47
|
||||
ATOM 209 O STP 6 18.176 -2.391 -6.545 0.00 3.68
|
||||
ATOM 210 O STP 6 18.178 -1.260 -4.556 0.00 3.40
|
||||
ATOM 211 O STP 6 18.146 -1.324 -4.503 0.00 3.45
|
||||
ATOM 212 O STP 6 17.446 -3.009 -6.936 0.00 3.90
|
||||
ATOM 213 O STP 6 17.338 -2.967 -7.164 0.00 3.86
|
||||
ATOM 214 O STP 6 16.971 -3.071 -6.456 0.00 3.78
|
||||
ATOM 215 O STP 6 16.372 -3.033 -6.540 0.00 3.63
|
||||
ATOM 216 O STP 6 16.616 -2.342 -4.591 0.00 3.50
|
||||
ATOM 217 O STP 6 16.735 -2.388 -4.679 0.00 3.51
|
||||
ATOM 218 C STP 6 16.003 -2.925 -6.361 0.00 3.50
|
||||
ATOM 219 C STP 6 15.537 -2.940 -6.326 0.00 3.41
|
||||
ATOM 220 O STP 7 -1.389 -15.808 4.608 0.00 3.81
|
||||
ATOM 221 O STP 7 -1.682 -16.022 4.590 0.00 3.66
|
||||
ATOM 222 O STP 7 -1.648 -15.823 4.692 0.00 3.85
|
||||
ATOM 223 C STP 7 -5.623 -13.895 2.816 0.00 3.42
|
||||
ATOM 224 C STP 7 -7.247 -14.004 3.331 0.00 3.65
|
||||
ATOM 225 C STP 7 -8.747 -13.072 4.181 0.00 3.82
|
||||
ATOM 226 C STP 7 -3.506 -14.247 3.643 0.00 3.79
|
||||
ATOM 227 O STP 7 -3.650 -14.469 3.805 0.00 3.84
|
||||
ATOM 228 O STP 7 -5.817 -14.938 3.693 0.00 3.87
|
||||
ATOM 229 C STP 7 -2.262 -14.253 4.649 0.00 4.35
|
||||
ATOM 230 O STP 7 -8.823 -12.829 5.969 0.00 3.78
|
||||
ATOM 231 C STP 7 -8.681 -12.900 4.221 0.00 3.68
|
||||
ATOM 232 O STP 7 -1.409 -15.542 5.914 0.00 4.33
|
||||
ATOM 233 O STP 7 -1.417 -15.715 4.699 0.00 3.91
|
||||
ATOM 234 O STP 7 -1.682 -15.399 5.074 0.00 4.31
|
||||
ATOM 235 C STP 7 -1.560 -13.587 5.226 0.00 4.51
|
||||
ATOM 236 C STP 7 -1.567 -13.472 5.345 0.00 4.45
|
||||
ATOM 237 O STP 7 -1.180 -15.075 6.105 0.00 4.34
|
||||
ATOM 238 O STP 7 -1.076 -15.289 7.116 0.00 4.14
|
||||
ATOM 239 O STP 7 -1.505 -13.532 5.394 0.00 4.46
|
||||
ATOM 240 O STP 7 -0.289 -13.357 5.212 0.00 3.55
|
||||
ATOM 241 C STP 7 -0.289 -13.067 3.400 0.00 3.46
|
||||
ATOM 242 O STP 7 -1.253 -14.770 5.826 0.00 4.37
|
||||
ATOM 243 C STP 7 -1.525 -13.665 5.202 0.00 4.54
|
||||
ATOM 244 O STP 7 -1.488 -13.667 5.270 0.00 4.52
|
||||
ATOM 245 C STP 7 -1.739 -14.231 4.832 0.00 4.53
|
||||
ATOM 246 C STP 7 -1.647 -14.742 4.977 0.00 4.44
|
||||
ATOM 247 C STP 7 -1.682 -14.732 5.030 0.00 4.49
|
||||
ATOM 248 C STP 7 -1.616 -13.199 5.185 0.00 4.27
|
||||
ATOM 249 C STP 7 -1.612 -13.209 5.227 0.00 4.28
|
||||
ATOM 250 C STP 7 -1.726 -13.041 5.798 0.00 4.17
|
||||
ATOM 251 O STP 8 15.640 11.395 -7.384 0.00 3.87
|
||||
ATOM 252 O STP 8 14.547 11.507 -5.506 0.00 3.47
|
||||
ATOM 253 C STP 8 15.133 11.716 -6.441 0.00 3.54
|
||||
ATOM 254 O STP 8 14.464 10.763 -5.571 0.00 3.51
|
||||
ATOM 255 O STP 8 14.467 10.370 -5.296 0.00 3.44
|
||||
ATOM 256 O STP 8 14.848 13.223 -6.639 0.00 3.50
|
||||
ATOM 257 O STP 8 15.418 12.203 -7.050 0.00 3.68
|
||||
ATOM 258 O STP 8 15.660 11.576 -7.445 0.00 3.87
|
||||
ATOM 259 O STP 8 16.047 11.948 -7.515 0.00 3.67
|
||||
ATOM 260 O STP 8 15.521 11.388 -7.841 0.00 3.75
|
||||
ATOM 261 O STP 8 15.570 11.317 -8.748 0.00 3.41
|
||||
ATOM 262 O STP 8 15.604 11.206 -7.376 0.00 3.86
|
||||
ATOM 263 O STP 8 15.544 11.122 -7.297 0.00 3.82
|
||||
ATOM 264 O STP 8 15.979 10.444 -7.233 0.00 3.55
|
||||
ATOM 265 C STP 8 15.792 10.270 -7.031 0.00 3.50
|
||||
ATOM 266 O STP 9 3.602 29.013 1.016 0.00 3.55
|
||||
ATOM 267 C STP 9 5.556 23.790 2.238 0.00 3.66
|
||||
ATOM 268 C STP 9 4.374 24.558 2.469 0.00 3.55
|
||||
ATOM 269 C STP 9 6.248 22.839 2.662 0.00 3.65
|
||||
ATOM 270 C STP 9 6.687 23.325 2.417 0.00 3.80
|
||||
ATOM 271 O STP 9 3.605 28.995 0.988 0.00 3.53
|
||||
ATOM 272 C STP 9 6.666 23.871 2.160 0.00 3.91
|
||||
ATOM 273 C STP 9 6.778 23.571 2.298 0.00 3.87
|
||||
ATOM 274 C STP 9 6.777 25.942 2.510 0.00 3.88
|
||||
ATOM 275 O STP 9 3.851 24.675 2.332 0.00 3.51
|
||||
ATOM 276 C STP 9 3.757 24.628 2.235 0.00 3.46
|
||||
ATOM 277 O STP 9 3.932 27.786 1.618 0.00 3.45
|
||||
ATOM 278 O STP 9 4.637 26.459 2.777 0.00 3.76
|
||||
ATOM 279 C STP 9 4.889 27.180 2.881 0.00 4.07
|
||||
ATOM 280 O STP 9 3.599 29.091 1.545 0.00 3.89
|
||||
ATOM 281 C STP 9 7.492 23.806 0.509 0.00 3.43
|
||||
ATOM 282 C STP 9 7.257 23.839 1.162 0.00 3.57
|
||||
ATOM 283 C STP 9 7.637 23.976 0.562 0.00 3.48
|
||||
ATOM 284 C STP 9 6.839 23.523 2.245 0.00 3.83
|
||||
ATOM 285 C STP 9 6.757 23.101 2.378 0.00 3.69
|
||||
ATOM 286 C STP 9 6.868 27.794 3.414 0.00 4.36
|
||||
ATOM 287 C STP 9 6.830 26.126 2.605 0.00 3.89
|
||||
ATOM 288 O STP 10 -7.764 15.242 7.103 0.00 3.96
|
||||
ATOM 289 C STP 10 -5.783 13.019 6.568 0.00 4.49
|
||||
ATOM 290 O STP 10 -5.788 12.752 6.449 0.00 4.69
|
||||
ATOM 291 O STP 10 -7.309 14.474 6.726 0.00 4.12
|
||||
ATOM 292 O STP 10 -7.432 15.466 6.755 0.00 3.70
|
||||
ATOM 293 O STP 10 -7.395 15.658 6.560 0.00 3.50
|
||||
ATOM 294 C STP 10 -4.485 12.252 8.033 0.00 3.97
|
||||
ATOM 295 C STP 10 -4.567 13.020 7.587 0.00 3.99
|
||||
ATOM 296 C STP 10 -4.565 12.978 7.571 0.00 4.02
|
||||
ATOM 297 O STP 10 -4.654 11.597 3.673 0.00 3.94
|
||||
ATOM 298 O STP 10 -3.791 12.064 4.278 0.00 3.43
|
||||
ATOM 299 O STP 10 -4.242 12.235 5.610 0.00 3.94
|
||||
ATOM 300 O STP 10 -3.273 10.191 7.558 0.00 3.44
|
||||
ATOM 301 C STP 10 -4.073 12.143 8.369 0.00 3.67
|
||||
ATOM 302 C STP 10 -3.693 10.881 8.123 0.00 3.54
|
||||
ATOM 303 C STP 10 -3.402 10.565 8.181 0.00 3.46
|
||||
ATOM 304 O STP 11 16.399 30.997 -2.408 0.00 3.51
|
||||
ATOM 305 O STP 11 16.378 31.564 -2.092 0.00 3.53
|
||||
ATOM 306 O STP 11 16.438 31.064 -2.387 0.00 3.53
|
||||
ATOM 307 O STP 11 17.895 28.085 -5.613 0.00 3.60
|
||||
ATOM 308 O STP 11 18.864 28.710 -3.265 0.00 4.57
|
||||
ATOM 309 O STP 11 17.852 28.163 -5.642 0.00 3.57
|
||||
ATOM 310 O STP 11 17.748 28.256 -3.638 0.00 3.99
|
||||
ATOM 311 O STP 11 18.340 28.694 -3.618 0.00 4.44
|
||||
ATOM 312 O STP 11 17.987 28.173 -5.180 0.00 3.72
|
||||
ATOM 313 O STP 11 18.227 28.380 -4.224 0.00 4.14
|
||||
ATOM 314 O STP 11 18.119 28.193 -4.507 0.00 3.99
|
||||
ATOM 315 O STP 11 16.692 30.260 -3.367 0.00 3.43
|
||||
ATOM 316 O STP 11 17.772 29.567 -4.909 0.00 3.47
|
||||
ATOM 317 C STP 11 17.710 27.065 -6.133 0.00 3.50
|
||||
ATOM 318 O STP 11 17.725 26.987 -6.025 0.00 3.51
|
||||
ATOM 319 O STP 11 17.545 26.715 -6.183 0.00 3.43
|
||||
ATOM 320 C STP 12 -3.012 -8.100 -8.760 0.00 3.99
|
||||
ATOM 321 C STP 12 -3.458 -8.552 -8.865 0.00 4.13
|
||||
ATOM 322 C STP 12 -2.959 -8.581 -10.924 0.00 3.60
|
||||
ATOM 323 C STP 12 -3.348 -12.034 -7.768 0.00 3.58
|
||||
ATOM 324 C STP 12 -4.265 -11.238 -7.349 0.00 3.85
|
||||
ATOM 325 C STP 12 -3.688 -6.964 -9.269 0.00 3.51
|
||||
ATOM 326 C STP 12 -2.701 -7.221 -10.008 0.00 3.68
|
||||
ATOM 327 C STP 12 -5.618 -8.473 -9.251 0.00 4.02
|
||||
ATOM 328 C STP 12 -3.297 -7.983 -9.300 0.00 4.15
|
||||
ATOM 329 C STP 12 -3.480 -8.204 -9.300 0.00 4.19
|
||||
ATOM 330 C STP 12 -2.711 -7.550 -9.906 0.00 3.88
|
||||
ATOM 331 C STP 12 -3.130 -8.353 -10.547 0.00 3.78
|
||||
ATOM 332 C STP 12 -6.416 -7.590 -9.212 0.00 3.65
|
||||
ATOM 333 C STP 12 -6.562 -8.616 -9.387 0.00 4.21
|
||||
ATOM 334 C STP 12 -3.584 -8.558 -11.489 0.00 3.41
|
||||
ATOM 335 C STP 12 -2.190 -7.904 -8.566 0.00 3.57
|
||||
ATOM 336 C STP 12 -2.781 -7.847 -8.009 0.00 3.57
|
||||
ATOM 337 C STP 12 -4.480 -10.505 -7.436 0.00 3.94
|
||||
ATOM 338 C STP 12 -4.026 -9.106 -8.251 0.00 4.00
|
||||
ATOM 339 C STP 12 -4.477 -9.071 -8.355 0.00 3.93
|
||||
ATOM 340 C STP 12 -6.605 -8.625 -9.403 0.00 4.22
|
||||
ATOM 341 C STP 12 -7.298 -9.850 -11.196 0.00 3.43
|
||||
ATOM 342 C STP 12 -6.455 -7.572 -9.223 0.00 3.65
|
||||
ATOM 343 C STP 12 -6.421 -7.573 -9.212 0.00 3.65
|
||||
ATOM 344 O STP 12 -1.367 -6.997 -10.176 0.00 3.51
|
||||
ATOM 345 C STP 12 -1.239 -6.770 -10.255 0.00 3.42
|
||||
ATOM 346 C STP 12 -4.616 -11.435 -7.345 0.00 3.83
|
||||
ATOM 347 C STP 12 -4.811 -11.636 -7.371 0.00 3.80
|
||||
ATOM 348 C STP 12 -4.913 -11.381 -7.364 0.00 3.83
|
||||
ATOM 349 C STP 12 -6.933 -9.877 -8.296 0.00 4.23
|
||||
ATOM 350 C STP 12 -6.950 -9.879 -8.185 0.00 4.17
|
||||
ATOM 351 C STP 12 -6.960 -7.202 -9.484 0.00 3.47
|
||||
ATOM 352 C STP 12 -6.846 -7.861 -9.393 0.00 3.82
|
||||
ATOM 353 C STP 12 -7.673 -8.310 -9.533 0.00 4.10
|
||||
ATOM 354 C STP 12 -6.670 -8.554 -9.417 0.00 4.18
|
||||
ATOM 355 O STP 13 10.769 4.600 17.144 0.00 4.66
|
||||
ATOM 356 O STP 13 8.918 7.040 15.105 0.00 3.53
|
||||
ATOM 357 O STP 13 8.811 6.910 15.467 0.00 3.75
|
||||
ATOM 358 O STP 13 8.654 7.049 15.351 0.00 3.57
|
||||
ATOM 359 O STP 13 7.009 4.684 15.839 0.00 4.13
|
||||
ATOM 360 O STP 13 10.267 4.709 16.884 0.00 4.61
|
||||
ATOM 361 O STP 13 9.090 4.045 16.233 0.00 4.02
|
||||
ATOM 362 O STP 13 8.866 5.705 16.024 0.00 4.41
|
||||
ATOM 363 O STP 13 8.485 4.984 16.506 0.00 4.67
|
||||
ATOM 364 O STP 13 7.933 4.703 15.769 0.00 4.23
|
||||
ATOM 365 O STP 13 8.124 4.913 16.122 0.00 4.48
|
||||
ATOM 366 O STP 13 5.406 4.327 17.670 0.00 4.50
|
||||
ATOM 367 O STP 13 6.841 4.575 15.663 0.00 4.04
|
||||
ATOM 368 C STP 13 6.255 4.603 14.860 0.00 3.42
|
||||
ATOM 369 C STP 13 5.811 4.553 15.542 0.00 3.60
|
||||
ATOM 370 O STP 13 6.320 4.537 16.081 0.00 4.07
|
||||
ATOM 371 O STP 13 5.988 4.465 16.323 0.00 4.09
|
||||
ATOM 372 O STP 13 6.008 4.524 16.167 0.00 4.03
|
||||
ATOM 373 O STP 13 7.257 4.342 15.204 0.00 3.86
|
||||
ATOM 374 O STP 13 4.688 3.338 16.867 0.00 3.82
|
||||
ATOM 375 O STP 13 4.288 3.032 16.894 0.00 3.79
|
||||
ATOM 376 O STP 13 2.992 2.180 16.473 0.00 3.71
|
||||
ATOM 377 O STP 13 2.016 2.191 16.513 0.00 3.71
|
||||
ATOM 378 O STP 13 2.230 2.170 17.329 0.00 4.23
|
||||
ATOM 379 O STP 13 2.219 2.587 18.277 0.00 4.70
|
||||
ATOM 380 O STP 14 2.506 -11.531 -14.753 0.00 3.67
|
||||
ATOM 381 O STP 14 3.068 -10.223 -15.746 0.00 4.35
|
||||
ATOM 382 O STP 14 2.399 -9.985 -15.545 0.00 4.02
|
||||
ATOM 383 O STP 14 2.404 -9.971 -15.570 0.00 4.02
|
||||
ATOM 384 C STP 14 5.125 -10.220 -14.880 0.00 4.59
|
||||
ATOM 385 O STP 14 6.885 -10.576 -13.808 0.00 4.29
|
||||
ATOM 386 C STP 14 5.976 -10.559 -14.490 0.00 4.50
|
||||
ATOM 387 O STP 14 6.965 -10.686 -13.636 0.00 4.15
|
||||
ATOM 388 C STP 14 6.745 -10.296 -13.292 0.00 4.06
|
||||
ATOM 389 C STP 14 6.779 -10.238 -13.247 0.00 4.00
|
||||
ATOM 390 O STP 14 6.903 -10.566 -13.771 0.00 4.28
|
||||
ATOM 391 O STP 14 7.436 -10.329 -13.922 0.00 4.04
|
||||
ATOM 392 C STP 14 5.178 -9.990 -14.394 0.00 4.28
|
||||
ATOM 393 C STP 14 6.257 -9.980 -12.969 0.00 3.90
|
||||
ATOM 394 C STP 14 5.645 -10.172 -13.886 0.00 4.19
|
||||
ATOM 395 C STP 14 5.308 -10.126 -14.302 0.00 4.32
|
||||
ATOM 396 C STP 14 6.375 -9.340 -12.443 0.00 3.44
|
||||
ATOM 397 C STP 14 8.583 -7.677 -16.792 0.00 3.57
|
||||
ATOM 398 O STP 14 9.881 -9.702 -14.137 0.00 3.47
|
||||
ATOM 399 C STP 14 8.914 -9.764 -16.244 0.00 4.57
|
||||
ATOM 400 C STP 14 9.059 -9.645 -15.171 0.00 4.05
|
||||
ATOM 401 O STP 14 12.065 -10.289 -14.422 0.00 3.41
|
||||
ATOM 402 O STP 14 5.610 -9.461 -16.514 0.00 4.49
|
||||
ATOM 403 O STP 14 5.607 -9.484 -16.523 0.00 4.51
|
||||
ATOM 404 O STP 14 4.200 -8.861 -15.470 0.00 3.55
|
||||
ATOM 405 O STP 15 20.762 -15.016 15.628 0.00 4.47
|
||||
ATOM 406 O STP 15 20.093 -13.782 15.160 0.00 3.81
|
||||
ATOM 407 O STP 15 21.482 -16.110 15.016 0.00 4.50
|
||||
ATOM 408 O STP 15 21.091 -14.702 15.246 0.00 4.03
|
||||
ATOM 409 C STP 15 18.817 -14.364 15.540 0.00 4.62
|
||||
ATOM 410 C STP 15 15.023 -10.073 17.441 0.00 4.26
|
||||
ATOM 411 C STP 15 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 412 O STP 15 20.585 -16.489 14.223 0.00 4.09
|
||||
ATOM 413 O STP 15 19.415 -15.607 15.364 0.00 4.66
|
||||
ATOM 414 C STP 15 15.015 -10.071 17.451 0.00 4.26
|
||||
ATOM 415 C STP 15 14.777 -10.089 16.406 0.00 3.47
|
||||
ATOM 416 C STP 15 14.855 -10.051 17.251 0.00 4.06
|
||||
ATOM 417 O STP 15 13.277 -9.665 17.514 0.00 3.56
|
||||
ATOM 418 C STP 15 14.805 -10.108 17.922 0.00 4.49
|
||||
ATOM 419 O STP 15 18.495 -14.244 14.923 0.00 4.22
|
||||
ATOM 420 O STP 15 18.480 -14.689 14.307 0.00 3.84
|
||||
ATOM 421 C STP 15 18.270 -13.858 15.512 0.00 4.47
|
||||
ATOM 422 C STP 15 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 423 C STP 15 15.742 -10.997 17.953 0.00 4.62
|
||||
ATOM 424 C STP 15 15.760 -10.982 17.951 0.00 4.60
|
||||
ATOM 425 C STP 15 16.138 -10.636 17.830 0.00 4.10
|
||||
ATOM 426 C STP 15 16.014 -10.748 17.869 0.00 4.26
|
||||
ATOM 427 O STP 15 17.979 -13.868 13.441 0.00 3.43
|
||||
ATOM 428 O STP 15 18.105 -13.657 15.491 0.00 4.41
|
||||
ATOM 429 O STP 15 17.165 -13.262 16.453 0.00 4.67
|
||||
ATOM 430 O STP 15 15.637 -10.294 15.930 0.00 3.65
|
||||
ATOM 431 C STP 15 16.936 -12.523 16.560 0.00 4.44
|
||||
ATOM 432 C STP 15 17.083 -12.356 16.365 0.00 4.23
|
||||
ATOM 433 C STP 15 16.850 -12.331 16.545 0.00 4.35
|
||||
ATOM 434 O STP 16 21.605 9.274 6.445 0.00 3.95
|
||||
ATOM 435 O STP 16 23.052 4.027 8.218 0.00 3.68
|
||||
ATOM 436 O STP 16 20.037 10.202 7.733 0.00 4.60
|
||||
ATOM 437 O STP 16 22.942 3.882 8.664 0.00 3.49
|
||||
ATOM 438 O STP 16 22.985 4.910 9.082 0.00 3.75
|
||||
ATOM 439 O STP 16 22.778 4.706 8.980 0.00 3.57
|
||||
ATOM 440 O STP 16 22.932 4.338 8.689 0.00 3.66
|
||||
ATOM 441 O STP 16 22.819 4.391 8.749 0.00 3.58
|
||||
ATOM 442 O STP 16 22.943 3.580 7.482 0.00 3.63
|
||||
ATOM 443 O STP 16 22.800 7.841 5.222 0.00 3.89
|
||||
ATOM 444 C STP 16 23.308 3.741 7.149 0.00 3.81
|
||||
ATOM 445 O STP 16 23.140 5.515 5.119 0.00 3.59
|
||||
ATOM 446 O STP 16 22.972 4.082 6.110 0.00 3.44
|
||||
ATOM 447 O STP 16 23.254 3.825 6.901 0.00 3.72
|
||||
ATOM 448 O STP 16 23.595 4.080 7.336 0.00 3.93
|
||||
ATOM 449 O STP 16 24.143 3.706 7.296 0.00 3.56
|
||||
ATOM 450 O STP 16 23.426 3.868 7.200 0.00 3.86
|
||||
ATOM 451 C STP 17 20.079 -17.759 -0.802 0.00 3.67
|
||||
ATOM 452 O STP 17 21.058 -19.186 -2.154 0.00 3.88
|
||||
ATOM 453 O STP 17 22.470 -19.926 -1.235 0.00 4.53
|
||||
ATOM 454 O STP 17 22.448 -20.166 -0.692 0.00 4.42
|
||||
ATOM 455 C STP 17 21.929 -20.012 -0.119 0.00 4.06
|
||||
ATOM 456 O STP 17 21.994 -20.327 0.005 0.00 4.04
|
||||
ATOM 457 C STP 17 22.152 -19.454 -1.681 0.00 4.50
|
||||
ATOM 458 O STP 17 22.110 -19.403 -1.774 0.00 4.50
|
||||
ATOM 459 C STP 17 20.135 -17.782 -0.862 0.00 3.68
|
||||
ATOM 460 C STP 17 20.333 -17.868 -1.159 0.00 3.71
|
||||
ATOM 461 O STP 17 22.730 -19.052 -1.278 0.00 3.92
|
||||
ATOM 462 C STP 17 21.017 -18.682 -1.343 0.00 4.01
|
||||
ATOM 463 C STP 17 21.042 -18.693 -1.380 0.00 4.03
|
||||
ATOM 464 C STP 17 20.540 -18.564 -0.766 0.00 3.77
|
||||
ATOM 465 C STP 17 21.084 -19.267 -0.227 0.00 3.70
|
||||
ATOM 466 C STP 17 20.059 -17.765 -0.768 0.00 3.67
|
||||
ATOM 467 C STP 17 20.019 -17.679 -0.714 0.00 3.63
|
||||
ATOM 468 O STP 18 23.290 7.625 -10.006 0.00 3.65
|
||||
ATOM 469 O STP 18 21.998 7.158 -8.997 0.00 3.42
|
||||
ATOM 470 O STP 18 21.767 7.080 -9.018 0.00 3.44
|
||||
ATOM 471 O STP 18 24.354 9.432 -11.111 0.00 3.89
|
||||
ATOM 472 O STP 18 24.924 10.086 -10.852 0.00 3.50
|
||||
ATOM 473 O STP 18 24.124 8.241 -11.073 0.00 4.17
|
||||
ATOM 474 O STP 18 23.599 7.744 -10.504 0.00 3.89
|
||||
ATOM 475 O STP 18 25.034 7.815 -11.334 0.00 4.30
|
||||
ATOM 476 O STP 18 24.595 7.493 -10.910 0.00 4.00
|
||||
ATOM 477 O STP 18 24.583 8.688 -11.745 0.00 4.51
|
||||
ATOM 478 O STP 18 24.433 8.715 -11.668 0.00 4.47
|
||||
ATOM 479 O STP 18 24.019 8.832 -11.950 0.00 4.30
|
||||
ATOM 480 O STP 18 22.801 8.729 -12.139 0.00 3.77
|
||||
ATOM 481 O STP 18 22.207 7.260 -10.194 0.00 3.50
|
||||
ATOM 482 C STP 18 24.752 8.793 -13.468 0.00 4.56
|
||||
ATOM 483 O STP 18 26.139 6.551 -11.712 0.00 4.46
|
||||
ATOM 484 O STP 18 26.177 6.535 -11.779 0.00 4.47
|
||||
ATOM 485 O STP 18 26.104 6.506 -11.714 0.00 4.41
|
||||
ATOM 486 O STP 19 23.996 -17.991 11.091 0.00 4.35
|
||||
ATOM 487 C STP 19 24.960 -14.038 8.738 0.00 3.95
|
||||
ATOM 488 O STP 19 22.931 -16.813 10.494 0.00 3.98
|
||||
ATOM 489 O STP 19 23.730 -14.416 9.050 0.00 3.79
|
||||
ATOM 490 O STP 19 23.534 -14.640 9.195 0.00 3.74
|
||||
ATOM 491 O STP 19 23.541 -14.438 9.194 0.00 3.71
|
||||
ATOM 492 O STP 19 23.319 -13.996 9.166 0.00 3.47
|
||||
ATOM 493 O STP 19 23.506 -14.658 9.215 0.00 3.73
|
||||
ATOM 494 O STP 19 22.772 -16.806 10.680 0.00 3.95
|
||||
ATOM 495 O STP 19 23.478 -14.756 9.266 0.00 3.71
|
||||
ATOM 496 O STP 19 22.867 -16.689 10.427 0.00 3.96
|
||||
ATOM 497 O STP 19 22.668 -16.487 10.105 0.00 3.79
|
||||
ATOM 498 O STP 19 22.623 -16.471 10.089 0.00 3.76
|
||||
ATOM 499 O STP 19 22.761 -16.808 10.687 0.00 3.94
|
||||
ATOM 500 O STP 19 24.040 -13.911 7.306 0.00 3.54
|
||||
ATOM 501 C STP 19 24.558 -13.610 8.244 0.00 4.08
|
||||
ATOM 502 O STP 19 24.402 -13.618 8.240 0.00 4.06
|
||||
ATOM 503 O STP 19 23.982 -13.022 8.288 0.00 3.77
|
||||
ATOM 504 C STP 19 24.023 -12.020 8.383 0.00 3.50
|
||||
ATOM 505 O STP 19 22.709 -16.865 10.854 0.00 3.94
|
||||
ATOM 506 O STP 19 22.701 -16.860 10.841 0.00 3.93
|
||||
ATOM 107 C STP 2 5.666 -2.347 9.650 0.00 3.64
|
||||
ATOM 108 C STP 2 5.663 -2.342 9.659 0.00 3.64
|
||||
ATOM 109 C STP 2 4.857 -3.237 11.687 0.00 3.51
|
||||
ATOM 110 C STP 2 4.909 -3.421 12.179 0.00 3.52
|
||||
ATOM 111 C STP 2 4.463 -1.923 10.602 0.00 3.52
|
||||
ATOM 112 C STP 2 4.751 -3.640 11.929 0.00 3.49
|
||||
ATOM 113 C STP 2 4.816 -3.657 12.202 0.00 3.51
|
||||
ATOM 114 C STP 2 5.643 -2.334 9.598 0.00 3.62
|
||||
ATOM 115 C STP 2 5.573 -2.273 9.693 0.00 3.63
|
||||
ATOM 116 C STP 2 5.625 -2.300 9.658 0.00 3.64
|
||||
ATOM 117 C STP 2 5.618 -2.250 9.664 0.00 3.62
|
||||
ATOM 118 C STP 2 4.669 -1.977 10.488 0.00 3.53
|
||||
ATOM 119 C STP 2 4.819 -1.860 10.403 0.00 3.43
|
||||
ATOM 120 C STP 2 4.472 -1.924 10.605 0.00 3.53
|
||||
ATOM 121 C STP 2 4.423 -1.750 10.637 0.00 3.43
|
||||
ATOM 122 C STP 2 4.474 -1.928 10.609 0.00 3.53
|
||||
ATOM 123 C STP 2 4.552 -2.069 10.740 0.00 3.51
|
||||
ATOM 124 C STP 2 4.780 -3.687 12.261 0.00 3.48
|
||||
ATOM 125 O STP 3 10.707 8.465 9.562 0.00 3.56
|
||||
ATOM 126 O STP 3 11.897 7.600 10.387 0.00 3.53
|
||||
ATOM 127 O STP 3 11.713 7.651 10.429 0.00 3.61
|
||||
ATOM 128 O STP 3 11.722 7.673 10.440 0.00 3.59
|
||||
ATOM 129 O STP 3 11.706 7.635 10.442 0.00 3.60
|
||||
ATOM 130 O STP 3 13.057 5.577 11.209 0.00 3.45
|
||||
ATOM 131 C STP 3 13.599 4.782 12.622 0.00 3.56
|
||||
ATOM 132 O STP 3 12.926 5.521 11.298 0.00 3.49
|
||||
ATOM 133 O STP 3 11.593 6.620 11.138 0.00 3.56
|
||||
ATOM 134 O STP 3 11.150 6.837 11.229 0.00 3.58
|
||||
ATOM 135 O STP 3 11.203 6.847 11.061 0.00 3.66
|
||||
ATOM 136 O STP 3 10.100 6.854 10.639 0.00 3.72
|
||||
ATOM 137 O STP 3 10.043 6.829 10.609 0.00 3.72
|
||||
ATOM 138 O STP 3 10.008 6.832 11.002 0.00 3.55
|
||||
ATOM 139 O STP 3 9.996 6.814 10.721 0.00 3.65
|
||||
ATOM 140 O STP 3 14.136 3.921 15.176 0.00 4.64
|
||||
ATOM 141 O STP 3 13.450 4.065 15.198 0.00 4.27
|
||||
ATOM 142 O STP 3 14.349 4.009 14.805 0.00 4.61
|
||||
ATOM 143 O STP 3 13.844 4.358 14.153 0.00 4.07
|
||||
ATOM 144 C STP 3 14.400 4.002 14.664 0.00 4.57
|
||||
ATOM 145 C STP 3 13.873 4.433 13.491 0.00 3.88
|
||||
ATOM 146 C STP 3 13.578 4.355 12.749 0.00 3.43
|
||||
ATOM 147 O STP 3 9.524 6.563 10.325 0.00 3.47
|
||||
ATOM 148 C STP 3 9.327 7.050 10.077 0.00 3.46
|
||||
ATOM 149 O STP 3 10.903 8.245 9.723 0.00 3.55
|
||||
ATOM 150 O STP 3 11.424 7.798 10.169 0.00 3.58
|
||||
ATOM 151 O STP 3 10.102 6.908 10.584 0.00 3.71
|
||||
ATOM 152 O STP 3 10.425 8.337 9.557 0.00 3.58
|
||||
ATOM 153 O STP 3 10.324 8.322 9.469 0.00 3.54
|
||||
ATOM 154 O STP 3 10.351 8.314 9.560 0.00 3.59
|
||||
ATOM 155 C STP 3 10.082 7.855 9.856 0.00 3.56
|
||||
ATOM 156 C STP 3 9.763 7.428 9.952 0.00 3.52
|
||||
ATOM 157 C STP 3 9.808 6.869 10.405 0.00 3.64
|
||||
ATOM 158 O STP 3 10.016 6.824 10.586 0.00 3.71
|
||||
ATOM 159 O STP 3 9.960 6.815 10.553 0.00 3.70
|
||||
ATOM 160 O STP 3 9.895 6.462 10.350 0.00 3.45
|
||||
ATOM 161 O STP 3 9.826 6.743 10.451 0.00 3.64
|
||||
ATOM 162 O STP 4 17.904 16.846 2.034 0.00 4.00
|
||||
ATOM 163 C STP 4 13.212 24.010 -0.223 0.00 3.56
|
||||
ATOM 164 O STP 4 13.590 24.333 -0.124 0.00 3.66
|
||||
ATOM 165 O STP 4 16.890 22.935 1.418 0.00 4.64
|
||||
ATOM 166 C STP 4 16.767 18.684 1.078 0.00 4.22
|
||||
ATOM 167 C STP 4 16.715 18.704 1.057 0.00 4.20
|
||||
ATOM 168 O STP 4 17.342 17.855 1.830 0.00 4.24
|
||||
ATOM 169 O STP 4 17.041 17.846 1.980 0.00 4.08
|
||||
ATOM 170 O STP 4 16.580 19.060 0.747 0.00 4.27
|
||||
ATOM 171 O STP 4 17.635 17.024 1.403 0.00 3.80
|
||||
ATOM 172 O STP 4 17.395 17.419 1.401 0.00 3.89
|
||||
ATOM 173 C STP 4 16.900 18.376 1.091 0.00 4.07
|
||||
ATOM 174 O STP 4 17.782 16.444 1.256 0.00 3.57
|
||||
ATOM 175 O STP 4 14.632 22.244 -1.461 0.00 3.60
|
||||
ATOM 176 O STP 4 14.379 23.675 -0.187 0.00 4.18
|
||||
ATOM 177 C STP 4 16.642 20.313 0.285 0.00 4.56
|
||||
ATOM 178 O STP 4 15.401 22.803 0.789 0.00 4.49
|
||||
ATOM 179 O STP 4 14.950 20.959 -0.498 0.00 4.03
|
||||
ATOM 180 O STP 4 16.062 19.544 -0.072 0.00 4.25
|
||||
ATOM 181 O STP 4 16.188 19.842 -0.177 0.00 4.42
|
||||
ATOM 182 C STP 4 16.044 18.633 0.739 0.00 3.73
|
||||
ATOM 183 O STP 4 15.502 19.054 -0.011 0.00 3.68
|
||||
ATOM 184 O STP 5 -3.903 9.091 -8.804 0.00 4.57
|
||||
ATOM 185 O STP 5 -3.754 8.992 -8.593 0.00 4.51
|
||||
ATOM 186 O STP 5 -2.044 6.009 -7.092 0.00 3.61
|
||||
ATOM 187 O STP 5 -2.612 5.104 -6.282 0.00 3.41
|
||||
ATOM 188 O STP 5 -2.076 5.517 -6.742 0.00 3.61
|
||||
ATOM 189 O STP 5 -1.785 5.216 -7.035 0.00 3.65
|
||||
ATOM 190 O STP 5 -3.701 8.983 -8.573 0.00 4.49
|
||||
ATOM 191 O STP 5 -3.246 8.932 -8.467 0.00 4.30
|
||||
ATOM 192 O STP 5 -1.423 9.628 -8.928 0.00 3.47
|
||||
ATOM 193 O STP 5 -2.819 9.025 -8.670 0.00 4.13
|
||||
ATOM 194 O STP 5 -1.924 8.885 -8.753 0.00 3.78
|
||||
ATOM 195 O STP 5 -1.997 4.980 -6.859 0.00 3.52
|
||||
ATOM 196 O STP 5 -1.773 5.141 -7.052 0.00 3.64
|
||||
ATOM 197 O STP 5 -1.816 5.091 -7.152 0.00 3.55
|
||||
ATOM 198 O STP 5 -1.491 5.021 -7.121 0.00 3.59
|
||||
ATOM 199 O STP 5 -1.417 4.986 -7.145 0.00 3.57
|
||||
ATOM 200 O STP 5 -1.425 4.982 -7.131 0.00 3.57
|
||||
ATOM 201 O STP 5 -2.908 8.645 -8.261 0.00 4.08
|
||||
ATOM 202 O STP 5 -1.967 6.532 -7.237 0.00 3.55
|
||||
ATOM 203 C STP 5 -2.911 8.402 -8.137 0.00 3.98
|
||||
ATOM 204 O STP 5 -1.038 7.720 -7.892 0.00 3.49
|
||||
ATOM 205 O STP 5 -1.266 8.004 -8.024 0.00 3.55
|
||||
ATOM 206 C STP 6 17.284 -3.003 -7.392 0.00 3.79
|
||||
ATOM 207 C STP 6 17.140 -3.037 -7.495 0.00 3.70
|
||||
ATOM 208 C STP 6 17.287 -2.942 -7.558 0.00 3.71
|
||||
ATOM 209 O STP 6 15.862 -3.114 -6.582 0.00 3.49
|
||||
ATOM 210 O STP 6 18.410 -1.869 -6.831 0.00 3.46
|
||||
ATOM 211 O STP 6 18.093 -1.568 -4.665 0.00 3.47
|
||||
ATOM 212 O STP 6 18.176 -2.391 -6.545 0.00 3.68
|
||||
ATOM 213 O STP 6 18.178 -1.260 -4.556 0.00 3.40
|
||||
ATOM 214 O STP 6 18.146 -1.324 -4.503 0.00 3.45
|
||||
ATOM 215 O STP 6 17.446 -3.009 -6.936 0.00 3.90
|
||||
ATOM 216 O STP 6 17.338 -2.967 -7.164 0.00 3.86
|
||||
ATOM 217 O STP 6 16.971 -3.071 -6.456 0.00 3.78
|
||||
ATOM 218 O STP 6 16.372 -3.033 -6.540 0.00 3.63
|
||||
ATOM 219 O STP 6 16.616 -2.342 -4.591 0.00 3.50
|
||||
ATOM 220 O STP 6 16.735 -2.388 -4.679 0.00 3.51
|
||||
ATOM 221 C STP 6 16.003 -2.925 -6.361 0.00 3.50
|
||||
ATOM 222 C STP 6 15.537 -2.940 -6.326 0.00 3.41
|
||||
ATOM 223 O STP 7 15.640 11.395 -7.384 0.00 3.87
|
||||
ATOM 224 O STP 7 14.547 11.507 -5.506 0.00 3.47
|
||||
ATOM 225 C STP 7 15.133 11.716 -6.441 0.00 3.54
|
||||
ATOM 226 O STP 7 14.464 10.763 -5.571 0.00 3.51
|
||||
ATOM 227 O STP 7 14.467 10.370 -5.296 0.00 3.44
|
||||
ATOM 228 O STP 7 14.848 13.223 -6.639 0.00 3.50
|
||||
ATOM 229 O STP 7 15.418 12.203 -7.050 0.00 3.68
|
||||
ATOM 230 O STP 7 15.660 11.576 -7.445 0.00 3.87
|
||||
ATOM 231 O STP 7 16.047 11.948 -7.515 0.00 3.67
|
||||
ATOM 232 O STP 7 15.521 11.388 -7.841 0.00 3.75
|
||||
ATOM 233 O STP 7 15.570 11.317 -8.748 0.00 3.41
|
||||
ATOM 234 O STP 7 15.604 11.206 -7.376 0.00 3.86
|
||||
ATOM 235 O STP 7 15.544 11.122 -7.297 0.00 3.82
|
||||
ATOM 236 O STP 7 15.979 10.444 -7.233 0.00 3.55
|
||||
ATOM 237 C STP 7 15.792 10.270 -7.031 0.00 3.50
|
||||
ATOM 238 O STP 8 3.602 29.013 1.016 0.00 3.55
|
||||
ATOM 239 C STP 8 5.556 23.790 2.238 0.00 3.66
|
||||
ATOM 240 C STP 8 4.374 24.558 2.469 0.00 3.55
|
||||
ATOM 241 C STP 8 6.248 22.839 2.662 0.00 3.65
|
||||
ATOM 242 C STP 8 6.687 23.325 2.417 0.00 3.80
|
||||
ATOM 243 O STP 8 3.605 28.995 0.988 0.00 3.53
|
||||
ATOM 244 C STP 8 6.666 23.871 2.160 0.00 3.91
|
||||
ATOM 245 C STP 8 6.778 23.571 2.298 0.00 3.87
|
||||
ATOM 246 C STP 8 6.777 25.942 2.510 0.00 3.88
|
||||
ATOM 247 O STP 8 3.851 24.675 2.332 0.00 3.51
|
||||
ATOM 248 C STP 8 3.757 24.628 2.235 0.00 3.46
|
||||
ATOM 249 O STP 8 3.932 27.786 1.618 0.00 3.45
|
||||
ATOM 250 O STP 8 4.637 26.459 2.777 0.00 3.76
|
||||
ATOM 251 C STP 8 4.889 27.180 2.881 0.00 4.07
|
||||
ATOM 252 O STP 8 3.599 29.091 1.545 0.00 3.89
|
||||
ATOM 253 C STP 8 7.492 23.806 0.509 0.00 3.43
|
||||
ATOM 254 C STP 8 7.257 23.839 1.162 0.00 3.57
|
||||
ATOM 255 C STP 8 7.637 23.976 0.562 0.00 3.48
|
||||
ATOM 256 C STP 8 6.839 23.523 2.245 0.00 3.83
|
||||
ATOM 257 C STP 8 6.757 23.101 2.378 0.00 3.69
|
||||
ATOM 258 C STP 8 6.868 27.794 3.414 0.00 4.36
|
||||
ATOM 259 C STP 8 6.830 26.126 2.605 0.00 3.89
|
||||
ATOM 260 O STP 9 -7.764 15.242 7.103 0.00 3.96
|
||||
ATOM 261 C STP 9 -5.783 13.019 6.568 0.00 4.49
|
||||
ATOM 262 O STP 9 -5.788 12.752 6.449 0.00 4.69
|
||||
ATOM 263 O STP 9 -7.309 14.474 6.726 0.00 4.12
|
||||
ATOM 264 O STP 9 -7.432 15.466 6.755 0.00 3.70
|
||||
ATOM 265 O STP 9 -7.395 15.658 6.560 0.00 3.50
|
||||
ATOM 266 C STP 9 -4.485 12.252 8.033 0.00 3.97
|
||||
ATOM 267 C STP 9 -4.567 13.020 7.587 0.00 3.99
|
||||
ATOM 268 C STP 9 -4.565 12.978 7.571 0.00 4.02
|
||||
ATOM 269 O STP 9 -4.654 11.597 3.673 0.00 3.94
|
||||
ATOM 270 O STP 9 -3.791 12.064 4.278 0.00 3.43
|
||||
ATOM 271 O STP 9 -4.242 12.235 5.610 0.00 3.94
|
||||
ATOM 272 O STP 9 -3.273 10.191 7.558 0.00 3.44
|
||||
ATOM 273 C STP 9 -4.073 12.143 8.369 0.00 3.67
|
||||
ATOM 274 C STP 9 -3.693 10.881 8.123 0.00 3.54
|
||||
ATOM 275 C STP 9 -3.402 10.565 8.181 0.00 3.46
|
||||
ATOM 276 O STP 10 16.399 30.997 -2.408 0.00 3.51
|
||||
ATOM 277 O STP 10 16.378 31.564 -2.092 0.00 3.53
|
||||
ATOM 278 O STP 10 16.438 31.064 -2.387 0.00 3.53
|
||||
ATOM 279 O STP 10 17.895 28.085 -5.613 0.00 3.60
|
||||
ATOM 280 O STP 10 18.864 28.710 -3.265 0.00 4.57
|
||||
ATOM 281 O STP 10 17.852 28.163 -5.642 0.00 3.57
|
||||
ATOM 282 O STP 10 17.748 28.256 -3.638 0.00 3.99
|
||||
ATOM 283 O STP 10 18.340 28.694 -3.618 0.00 4.44
|
||||
ATOM 284 O STP 10 17.987 28.173 -5.180 0.00 3.72
|
||||
ATOM 285 O STP 10 18.227 28.380 -4.224 0.00 4.14
|
||||
ATOM 286 O STP 10 18.119 28.193 -4.507 0.00 3.99
|
||||
ATOM 287 O STP 10 16.692 30.260 -3.367 0.00 3.43
|
||||
ATOM 288 O STP 10 17.772 29.567 -4.909 0.00 3.47
|
||||
ATOM 289 C STP 10 17.710 27.065 -6.133 0.00 3.50
|
||||
ATOM 290 O STP 10 17.725 26.987 -6.025 0.00 3.51
|
||||
ATOM 291 O STP 10 17.545 26.715 -6.183 0.00 3.43
|
||||
ATOM 292 O STP 11 -1.389 -15.808 4.608 0.00 3.81
|
||||
ATOM 293 O STP 11 -2.806 -16.644 5.884 0.00 3.82
|
||||
ATOM 294 O STP 11 -1.682 -16.022 4.590 0.00 3.66
|
||||
ATOM 295 O STP 11 -1.648 -15.823 4.692 0.00 3.85
|
||||
ATOM 296 C STP 11 -5.623 -13.895 2.816 0.00 3.42
|
||||
ATOM 297 C STP 11 -7.247 -14.004 3.331 0.00 3.65
|
||||
ATOM 298 C STP 11 -8.747 -13.072 4.181 0.00 3.82
|
||||
ATOM 299 C STP 11 -3.506 -14.247 3.643 0.00 3.79
|
||||
ATOM 300 O STP 11 -3.650 -14.469 3.805 0.00 3.84
|
||||
ATOM 301 O STP 11 -5.817 -14.938 3.693 0.00 3.87
|
||||
ATOM 302 C STP 11 -2.262 -14.253 4.649 0.00 4.35
|
||||
ATOM 303 O STP 11 -10.162 -12.809 7.673 0.00 4.49
|
||||
ATOM 304 O STP 11 -8.823 -12.829 5.969 0.00 3.78
|
||||
ATOM 305 C STP 11 -8.681 -12.900 4.221 0.00 3.68
|
||||
ATOM 306 O STP 11 -1.409 -15.542 5.914 0.00 4.33
|
||||
ATOM 307 O STP 11 -1.417 -15.715 4.699 0.00 3.91
|
||||
ATOM 308 O STP 11 -1.682 -15.399 5.074 0.00 4.31
|
||||
ATOM 309 C STP 11 -1.560 -13.587 5.226 0.00 4.51
|
||||
ATOM 310 C STP 11 -1.567 -13.472 5.345 0.00 4.45
|
||||
ATOM 311 O STP 11 -1.180 -15.075 6.105 0.00 4.34
|
||||
ATOM 312 O STP 11 -1.076 -15.289 7.116 0.00 4.14
|
||||
ATOM 313 O STP 11 -1.505 -13.532 5.394 0.00 4.46
|
||||
ATOM 314 O STP 11 -0.289 -13.357 5.212 0.00 3.55
|
||||
ATOM 315 C STP 11 -0.289 -13.067 3.400 0.00 3.46
|
||||
ATOM 316 O STP 11 -1.253 -14.770 5.826 0.00 4.37
|
||||
ATOM 317 C STP 11 -1.525 -13.665 5.202 0.00 4.54
|
||||
ATOM 318 O STP 11 -1.488 -13.667 5.270 0.00 4.52
|
||||
ATOM 319 C STP 11 -1.739 -14.231 4.832 0.00 4.53
|
||||
ATOM 320 C STP 11 -1.647 -14.742 4.977 0.00 4.44
|
||||
ATOM 321 C STP 11 -1.682 -14.732 5.030 0.00 4.49
|
||||
ATOM 322 C STP 11 -1.616 -13.199 5.185 0.00 4.27
|
||||
ATOM 323 C STP 11 -1.612 -13.209 5.227 0.00 4.28
|
||||
ATOM 324 C STP 11 -1.726 -13.041 5.798 0.00 4.17
|
||||
ATOM 325 O STP 12 10.769 4.600 17.144 0.00 4.66
|
||||
ATOM 326 O STP 12 8.918 7.040 15.105 0.00 3.53
|
||||
ATOM 327 O STP 12 8.811 6.910 15.467 0.00 3.75
|
||||
ATOM 328 O STP 12 8.654 7.049 15.351 0.00 3.57
|
||||
ATOM 329 O STP 12 7.009 4.684 15.839 0.00 4.13
|
||||
ATOM 330 O STP 12 10.267 4.709 16.884 0.00 4.61
|
||||
ATOM 331 O STP 12 9.090 4.045 16.233 0.00 4.02
|
||||
ATOM 332 O STP 12 8.866 5.705 16.024 0.00 4.41
|
||||
ATOM 333 O STP 12 8.485 4.984 16.506 0.00 4.67
|
||||
ATOM 334 O STP 12 7.933 4.703 15.769 0.00 4.23
|
||||
ATOM 335 O STP 12 8.124 4.913 16.122 0.00 4.48
|
||||
ATOM 336 O STP 12 5.406 4.327 17.670 0.00 4.50
|
||||
ATOM 337 O STP 12 6.841 4.575 15.663 0.00 4.04
|
||||
ATOM 338 C STP 12 6.255 4.603 14.860 0.00 3.42
|
||||
ATOM 339 C STP 12 5.811 4.553 15.542 0.00 3.60
|
||||
ATOM 340 O STP 12 6.320 4.537 16.081 0.00 4.07
|
||||
ATOM 341 O STP 12 5.988 4.465 16.323 0.00 4.09
|
||||
ATOM 342 O STP 12 6.008 4.524 16.167 0.00 4.03
|
||||
ATOM 343 O STP 12 7.257 4.342 15.204 0.00 3.86
|
||||
ATOM 344 O STP 12 4.688 3.338 16.867 0.00 3.82
|
||||
ATOM 345 O STP 12 4.288 3.032 16.894 0.00 3.79
|
||||
ATOM 346 O STP 12 2.992 2.180 16.473 0.00 3.71
|
||||
ATOM 347 O STP 12 2.016 2.191 16.513 0.00 3.71
|
||||
ATOM 348 O STP 12 2.230 2.170 17.329 0.00 4.23
|
||||
ATOM 349 O STP 12 2.219 2.587 18.277 0.00 4.70
|
||||
ATOM 350 O STP 13 2.506 -11.531 -14.753 0.00 3.67
|
||||
ATOM 351 O STP 13 3.068 -10.223 -15.746 0.00 4.35
|
||||
ATOM 352 O STP 13 2.399 -9.985 -15.545 0.00 4.02
|
||||
ATOM 353 O STP 13 2.404 -9.971 -15.570 0.00 4.02
|
||||
ATOM 354 C STP 13 5.125 -10.220 -14.880 0.00 4.59
|
||||
ATOM 355 O STP 13 6.885 -10.576 -13.808 0.00 4.29
|
||||
ATOM 356 C STP 13 5.976 -10.559 -14.490 0.00 4.50
|
||||
ATOM 357 O STP 13 6.965 -10.686 -13.636 0.00 4.15
|
||||
ATOM 358 C STP 13 6.745 -10.296 -13.292 0.00 4.06
|
||||
ATOM 359 C STP 13 6.779 -10.238 -13.247 0.00 4.00
|
||||
ATOM 360 O STP 13 6.903 -10.566 -13.771 0.00 4.28
|
||||
ATOM 361 O STP 13 7.436 -10.329 -13.922 0.00 4.04
|
||||
ATOM 362 C STP 13 5.178 -9.990 -14.394 0.00 4.28
|
||||
ATOM 363 C STP 13 6.257 -9.980 -12.969 0.00 3.90
|
||||
ATOM 364 C STP 13 5.645 -10.172 -13.886 0.00 4.19
|
||||
ATOM 365 C STP 13 5.308 -10.126 -14.302 0.00 4.32
|
||||
ATOM 366 C STP 13 6.375 -9.340 -12.443 0.00 3.44
|
||||
ATOM 367 C STP 13 8.583 -7.677 -16.792 0.00 3.57
|
||||
ATOM 368 O STP 13 9.881 -9.702 -14.137 0.00 3.47
|
||||
ATOM 369 C STP 13 8.914 -9.764 -16.244 0.00 4.57
|
||||
ATOM 370 C STP 13 9.059 -9.645 -15.171 0.00 4.05
|
||||
ATOM 371 O STP 13 12.065 -10.289 -14.422 0.00 3.41
|
||||
ATOM 372 O STP 13 5.610 -9.461 -16.514 0.00 4.49
|
||||
ATOM 373 O STP 13 5.607 -9.484 -16.523 0.00 4.51
|
||||
ATOM 374 O STP 13 4.200 -8.861 -15.470 0.00 3.55
|
||||
ATOM 375 O STP 14 20.762 -15.016 15.628 0.00 4.47
|
||||
ATOM 376 O STP 14 20.093 -13.782 15.160 0.00 3.81
|
||||
ATOM 377 O STP 14 21.482 -16.110 15.016 0.00 4.50
|
||||
ATOM 378 O STP 14 21.091 -14.702 15.246 0.00 4.03
|
||||
ATOM 379 C STP 14 18.817 -14.364 15.540 0.00 4.62
|
||||
ATOM 380 C STP 14 15.023 -10.073 17.441 0.00 4.26
|
||||
ATOM 381 C STP 14 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 382 O STP 14 20.585 -16.489 14.223 0.00 4.09
|
||||
ATOM 383 O STP 14 19.415 -15.607 15.364 0.00 4.66
|
||||
ATOM 384 C STP 14 15.015 -10.071 17.451 0.00 4.26
|
||||
ATOM 385 C STP 14 14.777 -10.089 16.406 0.00 3.47
|
||||
ATOM 386 C STP 14 14.855 -10.051 17.251 0.00 4.06
|
||||
ATOM 387 O STP 14 13.277 -9.665 17.514 0.00 3.56
|
||||
ATOM 388 C STP 14 14.805 -10.108 17.922 0.00 4.49
|
||||
ATOM 389 O STP 14 18.495 -14.244 14.923 0.00 4.22
|
||||
ATOM 390 O STP 14 18.480 -14.689 14.307 0.00 3.84
|
||||
ATOM 391 C STP 14 18.270 -13.858 15.512 0.00 4.47
|
||||
ATOM 392 C STP 14 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 393 C STP 14 15.742 -10.997 17.953 0.00 4.62
|
||||
ATOM 394 C STP 14 15.760 -10.982 17.951 0.00 4.60
|
||||
ATOM 395 C STP 14 16.138 -10.636 17.830 0.00 4.10
|
||||
ATOM 396 C STP 14 16.014 -10.748 17.869 0.00 4.26
|
||||
ATOM 397 O STP 14 17.979 -13.868 13.441 0.00 3.43
|
||||
ATOM 398 O STP 14 18.105 -13.657 15.491 0.00 4.41
|
||||
ATOM 399 O STP 14 17.165 -13.262 16.453 0.00 4.67
|
||||
ATOM 400 O STP 14 15.637 -10.294 15.930 0.00 3.65
|
||||
ATOM 401 C STP 14 16.936 -12.523 16.560 0.00 4.44
|
||||
ATOM 402 C STP 14 17.083 -12.356 16.365 0.00 4.23
|
||||
ATOM 403 C STP 14 16.850 -12.331 16.545 0.00 4.35
|
||||
ATOM 404 C STP 15 -3.012 -8.100 -8.760 0.00 3.99
|
||||
ATOM 405 C STP 15 -3.458 -8.552 -8.865 0.00 4.13
|
||||
ATOM 406 C STP 15 -2.959 -8.581 -10.924 0.00 3.60
|
||||
ATOM 407 C STP 15 -3.348 -12.034 -7.768 0.00 3.58
|
||||
ATOM 408 C STP 15 -4.265 -11.238 -7.349 0.00 3.85
|
||||
ATOM 409 C STP 15 -3.688 -6.964 -9.269 0.00 3.51
|
||||
ATOM 410 C STP 15 -2.701 -7.221 -10.008 0.00 3.68
|
||||
ATOM 411 C STP 15 -5.618 -8.473 -9.251 0.00 4.02
|
||||
ATOM 412 C STP 15 -3.297 -7.983 -9.300 0.00 4.15
|
||||
ATOM 413 C STP 15 -3.480 -8.204 -9.300 0.00 4.19
|
||||
ATOM 414 C STP 15 -2.711 -7.550 -9.906 0.00 3.88
|
||||
ATOM 415 C STP 15 -3.130 -8.353 -10.547 0.00 3.78
|
||||
ATOM 416 C STP 15 -6.416 -7.590 -9.212 0.00 3.65
|
||||
ATOM 417 C STP 15 -6.562 -8.616 -9.387 0.00 4.21
|
||||
ATOM 418 C STP 15 -3.584 -8.558 -11.489 0.00 3.41
|
||||
ATOM 419 C STP 15 -2.190 -7.904 -8.566 0.00 3.57
|
||||
ATOM 420 C STP 15 -2.781 -7.847 -8.009 0.00 3.57
|
||||
ATOM 421 C STP 15 -4.480 -10.505 -7.436 0.00 3.94
|
||||
ATOM 422 C STP 15 -4.026 -9.106 -8.251 0.00 4.00
|
||||
ATOM 423 C STP 15 -4.477 -9.071 -8.355 0.00 3.93
|
||||
ATOM 424 C STP 15 -6.605 -8.625 -9.403 0.00 4.22
|
||||
ATOM 425 C STP 15 -7.298 -9.850 -11.196 0.00 3.43
|
||||
ATOM 426 C STP 15 -6.455 -7.572 -9.223 0.00 3.65
|
||||
ATOM 427 C STP 15 -6.421 -7.573 -9.212 0.00 3.65
|
||||
ATOM 428 C STP 15 -6.417 -7.568 -9.212 0.00 3.64
|
||||
ATOM 429 O STP 15 -1.367 -6.997 -10.176 0.00 3.51
|
||||
ATOM 430 C STP 15 -1.239 -6.770 -10.255 0.00 3.42
|
||||
ATOM 431 C STP 15 -4.616 -11.435 -7.345 0.00 3.83
|
||||
ATOM 432 C STP 15 -4.811 -11.636 -7.371 0.00 3.80
|
||||
ATOM 433 C STP 15 -4.913 -11.381 -7.364 0.00 3.83
|
||||
ATOM 434 C STP 15 -6.933 -9.877 -8.296 0.00 4.23
|
||||
ATOM 435 C STP 15 -6.950 -9.879 -8.185 0.00 4.17
|
||||
ATOM 436 C STP 15 -7.173 -9.977 -7.342 0.00 3.67
|
||||
ATOM 437 C STP 15 -9.158 -7.838 -9.913 0.00 4.26
|
||||
ATOM 438 C STP 15 -6.960 -7.202 -9.484 0.00 3.47
|
||||
ATOM 439 C STP 15 -6.846 -7.861 -9.393 0.00 3.82
|
||||
ATOM 440 C STP 15 -7.673 -8.310 -9.533 0.00 4.10
|
||||
ATOM 441 C STP 15 -6.670 -8.554 -9.417 0.00 4.18
|
||||
ATOM 442 O STP 16 21.605 9.274 6.445 0.00 3.95
|
||||
ATOM 443 O STP 16 23.052 4.027 8.218 0.00 3.68
|
||||
ATOM 444 O STP 16 20.037 10.202 7.733 0.00 4.60
|
||||
ATOM 445 O STP 16 22.942 3.882 8.664 0.00 3.49
|
||||
ATOM 446 O STP 16 22.985 4.910 9.082 0.00 3.75
|
||||
ATOM 447 O STP 16 22.778 4.706 8.980 0.00 3.57
|
||||
ATOM 448 O STP 16 22.932 4.338 8.689 0.00 3.66
|
||||
ATOM 449 O STP 16 22.819 4.391 8.749 0.00 3.58
|
||||
ATOM 450 O STP 16 22.943 3.580 7.482 0.00 3.63
|
||||
ATOM 451 O STP 16 22.800 7.841 5.222 0.00 3.89
|
||||
ATOM 452 C STP 16 23.308 3.741 7.149 0.00 3.81
|
||||
ATOM 453 O STP 16 23.140 5.515 5.119 0.00 3.59
|
||||
ATOM 454 O STP 16 22.972 4.082 6.110 0.00 3.44
|
||||
ATOM 455 O STP 16 23.254 3.825 6.901 0.00 3.72
|
||||
ATOM 456 O STP 16 23.595 4.080 7.336 0.00 3.93
|
||||
ATOM 457 O STP 16 24.143 3.706 7.296 0.00 3.56
|
||||
ATOM 458 O STP 16 23.426 3.868 7.200 0.00 3.86
|
||||
ATOM 459 C STP 17 20.079 -17.759 -0.802 0.00 3.67
|
||||
ATOM 460 O STP 17 21.058 -19.186 -2.154 0.00 3.88
|
||||
ATOM 461 O STP 17 22.470 -19.926 -1.235 0.00 4.53
|
||||
ATOM 462 O STP 17 22.448 -20.166 -0.692 0.00 4.42
|
||||
ATOM 463 C STP 17 21.929 -20.012 -0.119 0.00 4.06
|
||||
ATOM 464 O STP 17 21.994 -20.327 0.005 0.00 4.04
|
||||
ATOM 465 C STP 17 22.152 -19.454 -1.681 0.00 4.50
|
||||
ATOM 466 O STP 17 22.110 -19.403 -1.774 0.00 4.50
|
||||
ATOM 467 C STP 17 20.135 -17.782 -0.862 0.00 3.68
|
||||
ATOM 468 C STP 17 20.333 -17.868 -1.159 0.00 3.71
|
||||
ATOM 469 O STP 17 22.730 -19.052 -1.278 0.00 3.92
|
||||
ATOM 470 C STP 17 21.017 -18.682 -1.343 0.00 4.01
|
||||
ATOM 471 C STP 17 21.042 -18.693 -1.380 0.00 4.03
|
||||
ATOM 472 C STP 17 20.540 -18.564 -0.766 0.00 3.77
|
||||
ATOM 473 C STP 17 21.084 -19.267 -0.227 0.00 3.70
|
||||
ATOM 474 C STP 17 20.059 -17.765 -0.768 0.00 3.67
|
||||
ATOM 475 C STP 17 20.019 -17.679 -0.714 0.00 3.63
|
||||
ATOM 476 C STP 18 19.731 -9.845 -19.131 0.00 4.43
|
||||
ATOM 477 O STP 18 19.569 -9.317 -17.533 0.00 3.79
|
||||
ATOM 478 C STP 18 19.614 -8.814 -18.207 0.00 3.99
|
||||
ATOM 479 C STP 18 20.232 -9.555 -18.715 0.00 4.37
|
||||
ATOM 480 O STP 18 19.894 -9.360 -18.454 0.00 4.30
|
||||
ATOM 481 O STP 18 19.659 -8.864 -18.207 0.00 4.03
|
||||
ATOM 482 C STP 18 22.012 -10.240 -17.683 0.00 3.97
|
||||
ATOM 483 O STP 18 19.763 -9.200 -17.763 0.00 4.01
|
||||
ATOM 484 O STP 18 19.665 -8.895 -18.122 0.00 4.01
|
||||
ATOM 485 O STP 18 19.761 -9.178 -17.610 0.00 3.96
|
||||
ATOM 486 O STP 18 19.722 -9.037 -17.573 0.00 3.88
|
||||
ATOM 487 O STP 18 20.063 -9.001 -15.994 0.00 3.53
|
||||
ATOM 488 C STP 18 21.170 -9.679 -16.504 0.00 3.47
|
||||
ATOM 489 O STP 18 20.051 -9.115 -16.218 0.00 3.59
|
||||
ATOM 490 O STP 18 20.074 -9.041 -16.005 0.00 3.55
|
||||
ATOM 491 C STP 18 19.181 -8.215 -18.208 0.00 3.57
|
||||
ATOM 492 O STP 19 23.996 -17.991 11.091 0.00 4.35
|
||||
ATOM 493 C STP 19 24.960 -14.038 8.738 0.00 3.95
|
||||
ATOM 494 O STP 19 22.931 -16.813 10.494 0.00 3.98
|
||||
ATOM 495 O STP 19 23.730 -14.416 9.050 0.00 3.79
|
||||
ATOM 496 O STP 19 23.534 -14.640 9.195 0.00 3.74
|
||||
ATOM 497 O STP 19 23.541 -14.438 9.194 0.00 3.71
|
||||
ATOM 498 O STP 19 23.319 -13.996 9.166 0.00 3.47
|
||||
ATOM 499 O STP 19 23.506 -14.658 9.215 0.00 3.73
|
||||
ATOM 500 O STP 19 22.772 -16.806 10.680 0.00 3.95
|
||||
ATOM 501 O STP 19 23.478 -14.756 9.266 0.00 3.71
|
||||
ATOM 502 O STP 19 22.867 -16.689 10.427 0.00 3.96
|
||||
ATOM 503 O STP 19 22.668 -16.487 10.105 0.00 3.79
|
||||
ATOM 504 O STP 19 22.623 -16.471 10.089 0.00 3.76
|
||||
ATOM 505 O STP 19 22.761 -16.808 10.687 0.00 3.94
|
||||
ATOM 506 O STP 19 24.040 -13.911 7.306 0.00 3.54
|
||||
ATOM 507 C STP 19 24.558 -13.610 8.244 0.00 4.08
|
||||
ATOM 508 O STP 19 24.402 -13.618 8.240 0.00 4.06
|
||||
ATOM 509 O STP 19 23.982 -13.022 8.288 0.00 3.77
|
||||
ATOM 510 C STP 19 24.023 -12.020 8.383 0.00 3.50
|
||||
ATOM 511 O STP 19 22.709 -16.865 10.854 0.00 3.94
|
||||
ATOM 512 O STP 19 22.701 -16.860 10.841 0.00 3.93
|
||||
ATOM 513 O STP 20 25.040 9.651 -11.168 0.00 3.75
|
||||
ATOM 514 O STP 20 25.268 9.534 -10.955 0.00 3.50
|
||||
ATOM 515 O STP 20 23.290 7.625 -10.006 0.00 3.65
|
||||
ATOM 516 O STP 20 21.998 7.158 -8.997 0.00 3.42
|
||||
ATOM 517 O STP 20 21.767 7.080 -9.018 0.00 3.44
|
||||
ATOM 518 O STP 20 24.354 9.432 -11.111 0.00 3.89
|
||||
ATOM 519 O STP 20 24.924 10.086 -10.852 0.00 3.50
|
||||
ATOM 520 O STP 20 25.153 7.836 -11.282 0.00 4.23
|
||||
ATOM 521 O STP 20 24.124 8.241 -11.073 0.00 4.17
|
||||
ATOM 522 O STP 20 23.599 7.744 -10.504 0.00 3.89
|
||||
ATOM 523 O STP 20 25.034 7.815 -11.334 0.00 4.30
|
||||
ATOM 524 O STP 20 24.595 7.493 -10.910 0.00 4.00
|
||||
ATOM 525 O STP 20 24.583 8.688 -11.745 0.00 4.51
|
||||
ATOM 526 O STP 20 24.433 8.715 -11.668 0.00 4.47
|
||||
ATOM 527 O STP 20 24.019 8.832 -11.950 0.00 4.30
|
||||
ATOM 528 O STP 20 22.801 8.729 -12.139 0.00 3.77
|
||||
ATOM 529 O STP 20 22.207 7.260 -10.194 0.00 3.50
|
||||
ATOM 530 C STP 20 24.752 8.793 -13.468 0.00 4.56
|
||||
ATOM 531 O STP 20 26.139 6.551 -11.712 0.00 4.46
|
||||
ATOM 532 O STP 20 26.177 6.535 -11.779 0.00 4.47
|
||||
ATOM 533 O STP 20 26.104 6.506 -11.714 0.00 4.41
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,39 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 10:
|
||||
HEADER 0 - Pocket Score : 0.0405
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 0 - Pocket Score : 0.0334
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of alpha spheres : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8663
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6124
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.7690
|
||||
HEADER 6 - Hydrophobicity Score : 9.7000
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 3.5000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 253.8700
|
||||
HEADER 10 -Pocket volume (convex hull) : 12.1248
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 7
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.4375
|
||||
ATOM 434 CD2 HIS E 68 -4.370 16.956 8.208 0.00 0.00 C 0
|
||||
ATOM 418 O GLY E 66 -7.767 19.132 6.362 0.14 7.50 O 0
|
||||
ATOM 425 OD1 ASN E 67 -8.955 16.520 3.549 0.00 0.00 O 0
|
||||
ATOM 2530 CB PRO E 321 -6.517 14.426 10.771 0.00 0.00 C 0
|
||||
ATOM 427 N HIS E 68 -4.661 17.016 4.850 0.00 0.00 N 0
|
||||
ATOM 431 CB HIS E 68 -2.770 16.341 6.300 0.00 0.00 C 0
|
||||
ATOM 430 O HIS E 68 -3.452 15.333 3.304 0.00 0.00 O 0
|
||||
ATOM 420 CA ASN E 67 -6.657 18.056 4.121 0.00 0.00 C 0
|
||||
ATOM 2533 N GLY E 322 -3.195 14.519 11.020 0.00 0.00 N 0
|
||||
ATOM 891 CD2 TYR E 122 -0.618 12.346 7.159 0.00 0.00 C 0
|
||||
ATOM 2512 CZ PHE E 318 -4.685 10.281 11.468 0.00 0.00 C 0
|
||||
ATOM 2527 CA PRO E 321 -5.396 13.768 11.582 0.00 0.00 C 0
|
||||
ATOM 884 N TYR E 122 -0.887 11.623 2.511 0.00 0.00 N 0
|
||||
ATOM 887 O TYR E 122 -1.382 9.668 4.729 0.42 5.36 O 0
|
||||
ATOM 880 CG GLU E 121 -3.212 9.733 0.513 0.00 0.00 C 0
|
||||
ATOM 888 CB TYR E 122 -0.420 12.529 4.688 0.00 0.00 C 0
|
||||
ATOM 1344 NE2 GLN E 176 -5.655 7.996 8.723 0.00 0.00 N 0
|
||||
ATOM 907 CB ALA E 124 -0.748 8.672 9.338 0.00 0.00 C 0
|
||||
ATOM 2511 CE2 PHE E 318 -3.352 10.649 11.639 0.00 0.00 C 0
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7458
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5051
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4085
|
||||
HEADER 6 - Hydrophobicity Score : -5.1429
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 184.3875
|
||||
HEADER 10 - Pocket volume (convex hull) : 4.4609
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0625
|
||||
ATOM 2662 C VAL E 337 13.234 31.795 -3.685 0.00 0.00 C 0
|
||||
HETATM 2667 N SEP E 338 13.942 31.735 -4.796 0.00 0.00 N 0
|
||||
ATOM 2653 CB ARG E 336 14.890 29.572 0.417 0.00 0.00 C 0
|
||||
ATOM 2652 O ARG E 336 14.020 28.429 -2.226 0.67 4.29 O 0
|
||||
ATOM 2663 O VAL E 337 13.186 32.790 -2.978 0.25 9.64 O 0
|
||||
HETATM 2674 O1P SEP E 338 18.260 33.001 -4.713 0.00 0.00 O 0
|
||||
ATOM 511 OE1 GLN E 77 21.116 27.144 -6.918 0.74 4.29 O 0
|
||||
ATOM 2707 CG LYS E 342 18.487 28.736 -9.104 0.00 0.00 C 0
|
||||
ATOM 822 CB SER E 114 14.315 27.704 -5.595 0.00 0.00 C 0
|
||||
ATOM 2710 NZ LYS E 342 20.125 30.313 -7.353 0.64 2.19 N 0
|
||||
ATOM 494 OD2 ASP E 75 17.923 24.273 -3.807 0.00 0.00 O 0
|
||||
ATOM 823 OG SER E 114 14.411 29.102 -5.655 0.64 2.14 O 0
|
||||
HETATM 2669 CB SEP E 338 15.948 32.307 -6.020 0.00 0.00 C 0
|
||||
ATOM 509 CG GLN E 77 20.051 25.351 -8.083 0.00 0.00 C 0
|
||||
ATOM 821 O SER E 114 14.639 24.948 -6.617 0.00 0.00 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,35 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 10:
|
||||
HEADER 0 - Pocket Score : 0.0405
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 0 - Pocket Score : 0.0334
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of V. Vertices : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8663
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6124
|
||||
HEADER 5 - Mean B-factor : 0.7690
|
||||
HEADER 6 - Hydrophobicity Score : 9.7000
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 3.5000
|
||||
HEADER 9 - Real volume (approximation) : 253.8700
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 7
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.4375
|
||||
ATOM 1 O STP 10 -7.764 15.242 7.103 0.00 3.96
|
||||
ATOM 2 C STP 10 -5.783 13.019 6.568 0.00 4.49
|
||||
ATOM 3 O STP 10 -5.788 12.752 6.449 0.00 4.69
|
||||
ATOM 4 O STP 10 -7.309 14.474 6.726 0.00 4.12
|
||||
ATOM 5 O STP 10 -7.432 15.466 6.755 0.00 3.70
|
||||
ATOM 6 O STP 10 -7.395 15.658 6.560 0.00 3.50
|
||||
ATOM 7 C STP 10 -4.485 12.252 8.033 0.00 3.97
|
||||
ATOM 8 C STP 10 -4.567 13.020 7.587 0.00 3.99
|
||||
ATOM 9 C STP 10 -4.565 12.978 7.571 0.00 4.02
|
||||
ATOM 10 O STP 10 -4.654 11.597 3.673 0.00 3.94
|
||||
ATOM 11 O STP 10 -3.791 12.064 4.278 0.00 3.43
|
||||
ATOM 12 O STP 10 -4.242 12.235 5.610 0.00 3.94
|
||||
ATOM 13 O STP 10 -3.273 10.191 7.558 0.00 3.44
|
||||
ATOM 14 C STP 10 -4.073 12.143 8.369 0.00 3.67
|
||||
ATOM 15 C STP 10 -3.693 10.881 8.123 0.00 3.54
|
||||
ATOM 16 C STP 10 -3.402 10.565 8.181 0.00 3.46
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7458
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5051
|
||||
HEADER 5 - Mean B-factor : 0.4085
|
||||
HEADER 6 - Hydrophobicity Score : -5.1429
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 184.3875
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0625
|
||||
ATOM 1 O STP 10 16.399 30.997 -2.408 0.00 3.51
|
||||
ATOM 2 O STP 10 16.378 31.564 -2.092 0.00 3.53
|
||||
ATOM 3 O STP 10 16.438 31.064 -2.387 0.00 3.53
|
||||
ATOM 4 O STP 10 17.895 28.085 -5.613 0.00 3.60
|
||||
ATOM 5 O STP 10 18.864 28.710 -3.265 0.00 4.57
|
||||
ATOM 6 O STP 10 17.852 28.163 -5.642 0.00 3.57
|
||||
ATOM 7 O STP 10 17.748 28.256 -3.638 0.00 3.99
|
||||
ATOM 8 O STP 10 18.340 28.694 -3.618 0.00 4.44
|
||||
ATOM 9 O STP 10 17.987 28.173 -5.180 0.00 3.72
|
||||
ATOM 10 O STP 10 18.227 28.380 -4.224 0.00 4.14
|
||||
ATOM 11 O STP 10 18.119 28.193 -4.507 0.00 3.99
|
||||
ATOM 12 O STP 10 16.692 30.260 -3.367 0.00 3.43
|
||||
ATOM 13 O STP 10 17.772 29.567 -4.909 0.00 3.47
|
||||
ATOM 14 C STP 10 17.710 27.065 -6.133 0.00 3.50
|
||||
ATOM 15 O STP 10 17.725 26.987 -6.025 0.00 3.51
|
||||
ATOM 16 O STP 10 17.545 26.715 -6.183 0.00 3.43
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,35 +3,50 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 11:
|
||||
HEADER 0 - Pocket Score : 0.0334
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of alpha spheres : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7458
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5051
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.9475
|
||||
HEADER 6 - Hydrophobicity Score : -5.1429
|
||||
HEADER 0 - Pocket Score : 0.0281
|
||||
HEADER 1 - Drug Score : 0.0043
|
||||
HEADER 2 - Number of alpha spheres : 33
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0876
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5931
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3702
|
||||
HEADER 6 - Hydrophobicity Score : 15.7273
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 189.3697
|
||||
HEADER 10 -Pocket volume (convex hull) : 4.4609
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0625
|
||||
ATOM 2662 C VAL E 337 13.234 31.795 -3.685 0.00 0.00 C 0
|
||||
HETATM 2667 N SEP E 338 13.942 31.735 -4.796 0.00 0.00 N 0
|
||||
ATOM 2653 CB ARG E 336 14.890 29.572 0.417 0.00 0.00 C 0
|
||||
ATOM 2652 O ARG E 336 14.020 28.429 -2.226 0.67 4.29 O 0
|
||||
ATOM 2663 O VAL E 337 13.186 32.790 -2.978 0.67 4.29 O 0
|
||||
HETATM 2674 O1P SEP E 338 18.260 33.001 -4.713 0.00 0.00 O 0
|
||||
ATOM 511 OE1 GLN E 77 21.116 27.144 -6.918 0.74 4.29 O 0
|
||||
ATOM 2707 CG LYS E 342 18.487 28.736 -9.104 0.00 0.00 C 0
|
||||
ATOM 822 CB SER E 114 14.315 27.704 -5.595 0.00 0.00 C 0
|
||||
ATOM 2710 NZ LYS E 342 20.125 30.313 -7.353 0.64 2.19 N 0
|
||||
ATOM 494 OD2 ASP E 75 17.923 24.273 -3.807 0.00 0.00 O 0
|
||||
ATOM 823 OG SER E 114 14.411 29.102 -5.655 0.64 2.14 O 0
|
||||
HETATM 2669 CB SEP E 338 15.948 32.307 -6.020 0.00 0.00 C 0
|
||||
ATOM 509 CG GLN E 77 20.051 25.351 -8.083 0.00 0.00 C 0
|
||||
ATOM 821 O SER E 114 14.639 24.948 -6.617 0.00 0.00 O 0
|
||||
HEADER 8 - Amino Acid based volume Score : 4.1818
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 425.6106
|
||||
HEADER 10 - Pocket volume (convex hull) : 57.7753
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 14.7500
|
||||
HEADER 13 - Number of apolar alpha sphere : 16
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.4848
|
||||
ATOM 2349 CA THR E 300 -2.136 -16.523 0.940 0.00 0.00 C 0
|
||||
ATOM 2348 N THR E 300 -1.897 -17.858 1.436 0.00 0.00 N 0
|
||||
ATOM 2353 OG1 THR E 300 0.238 -16.029 1.169 0.00 0.00 O 0
|
||||
ATOM 2346 OG1 THR E 299 -0.824 -19.572 4.432 0.43 5.36 O 0
|
||||
ATOM 2344 O THR E 299 -3.875 -18.070 2.502 0.36 6.43 O 0
|
||||
ATOM 2454 OE2 GLU E 311 -5.008 -14.364 8.021 0.28 8.57 O 0
|
||||
ATOM 2345 CB THR E 299 -2.145 -19.955 4.092 0.00 0.00 C 0
|
||||
ATOM 2343 C THR E 299 -2.779 -18.525 2.162 0.00 0.00 C 0
|
||||
ATOM 2444 CG1 VAL E 310 -5.465 -11.342 5.087 0.00 0.00 C 0
|
||||
ATOM 2359 CB ASP E 301 -6.814 -15.392 -0.021 0.00 0.00 C 0
|
||||
ATOM 2445 CG2 VAL E 310 -6.233 -10.529 2.840 0.00 0.00 C 0
|
||||
ATOM 2355 N ASP E 301 -4.279 -15.664 0.214 0.00 0.00 N 0
|
||||
ATOM 2389 CB ALA E 304 -8.532 -12.091 0.496 0.00 0.00 C 0
|
||||
ATOM 2433 O LYS E 309 -10.006 -9.496 4.644 0.00 0.00 O 0
|
||||
ATOM 2397 CD1 ILE E 305 -2.545 -11.291 1.475 0.00 0.00 C 0
|
||||
ATOM 2450 CB GLU E 311 -6.278 -11.111 9.158 0.00 0.00 C 0
|
||||
ATOM 2446 N GLU E 311 -6.776 -9.898 7.187 0.00 0.00 N 0
|
||||
ATOM 2451 CG GLU E 311 -5.748 -12.068 8.049 0.00 0.00 C 0
|
||||
ATOM 2440 CA VAL E 310 -7.234 -9.583 4.872 0.00 0.00 C 0
|
||||
ATOM 1067 CD ARG E 144 2.373 -16.320 3.946 0.00 0.00 C 0
|
||||
ATOM 1070 NH1 ARG E 144 2.427 -17.435 6.611 0.00 0.00 N 0
|
||||
ATOM 1073 CA PHE E 145 1.537 -10.378 4.578 0.00 0.00 C 0
|
||||
ATOM 1076 CB PHE E 145 0.971 -9.866 5.938 0.00 0.00 C 0
|
||||
ATOM 1042 O PRO E 141 2.365 -13.029 7.548 0.65 2.14 O 0
|
||||
ATOM 1043 CB PRO E 141 2.135 -15.510 9.719 0.00 0.00 C 0
|
||||
ATOM 1066 CG ARG E 144 2.651 -14.825 3.866 0.00 0.00 C 0
|
||||
ATOM 1072 N PHE E 145 2.605 -11.335 4.829 0.00 0.00 N 0
|
||||
ATOM 1064 O ARG E 144 2.912 -11.965 2.698 0.00 0.00 O 0
|
||||
ATOM 1078 CD1 PHE E 145 -1.292 -8.937 5.214 0.00 0.00 C 0
|
||||
ATOM 2452 CD GLU E 311 -4.896 -13.238 8.497 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,35 +4,52 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 11:
|
||||
HEADER 0 - Pocket Score : 0.0334
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of V. Vertices : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7458
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5051
|
||||
HEADER 5 - Mean B-factor : 0.9475
|
||||
HEADER 6 - Hydrophobicity Score : -5.1429
|
||||
HEADER 0 - Pocket Score : 0.0281
|
||||
HEADER 1 - Drug Score : 0.0043
|
||||
HEADER 2 - Number of V. Vertices : 33
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0876
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5931
|
||||
HEADER 5 - Mean B-factor : 0.3702
|
||||
HEADER 6 - Hydrophobicity Score : 15.7273
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 189.3697
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0625
|
||||
ATOM 1 O STP 11 16.399 30.997 -2.408 0.00 3.51
|
||||
ATOM 2 O STP 11 16.378 31.564 -2.092 0.00 3.53
|
||||
ATOM 3 O STP 11 16.438 31.064 -2.387 0.00 3.53
|
||||
ATOM 4 O STP 11 17.895 28.085 -5.613 0.00 3.60
|
||||
ATOM 5 O STP 11 18.864 28.710 -3.265 0.00 4.57
|
||||
ATOM 6 O STP 11 17.852 28.163 -5.642 0.00 3.57
|
||||
ATOM 7 O STP 11 17.748 28.256 -3.638 0.00 3.99
|
||||
ATOM 8 O STP 11 18.340 28.694 -3.618 0.00 4.44
|
||||
ATOM 9 O STP 11 17.987 28.173 -5.180 0.00 3.72
|
||||
ATOM 10 O STP 11 18.227 28.380 -4.224 0.00 4.14
|
||||
ATOM 11 O STP 11 18.119 28.193 -4.507 0.00 3.99
|
||||
ATOM 12 O STP 11 16.692 30.260 -3.367 0.00 3.43
|
||||
ATOM 13 O STP 11 17.772 29.567 -4.909 0.00 3.47
|
||||
ATOM 14 C STP 11 17.710 27.065 -6.133 0.00 3.50
|
||||
ATOM 15 O STP 11 17.725 26.987 -6.025 0.00 3.51
|
||||
ATOM 16 O STP 11 17.545 26.715 -6.183 0.00 3.43
|
||||
HEADER 8 - Volume Score : 4.1818
|
||||
HEADER 9 - Real volume (approximation) : 425.6106
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 14.7500
|
||||
HEADER 12 - Number of apolar alpha sphere : 16
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.4848
|
||||
ATOM 1 O STP 11 -1.389 -15.808 4.608 0.00 3.81
|
||||
ATOM 2 O STP 11 -2.806 -16.644 5.884 0.00 3.82
|
||||
ATOM 3 O STP 11 -1.682 -16.022 4.590 0.00 3.66
|
||||
ATOM 4 O STP 11 -1.648 -15.823 4.692 0.00 3.85
|
||||
ATOM 5 C STP 11 -5.623 -13.895 2.816 0.00 3.42
|
||||
ATOM 6 C STP 11 -7.247 -14.004 3.331 0.00 3.65
|
||||
ATOM 7 C STP 11 -8.747 -13.072 4.181 0.00 3.82
|
||||
ATOM 8 C STP 11 -3.506 -14.247 3.643 0.00 3.79
|
||||
ATOM 9 O STP 11 -3.650 -14.469 3.805 0.00 3.84
|
||||
ATOM 10 O STP 11 -5.817 -14.938 3.693 0.00 3.87
|
||||
ATOM 11 C STP 11 -2.262 -14.253 4.649 0.00 4.35
|
||||
ATOM 12 O STP 11 -10.162 -12.809 7.673 0.00 4.49
|
||||
ATOM 13 O STP 11 -8.823 -12.829 5.969 0.00 3.78
|
||||
ATOM 14 C STP 11 -8.681 -12.900 4.221 0.00 3.68
|
||||
ATOM 15 O STP 11 -1.409 -15.542 5.914 0.00 4.33
|
||||
ATOM 16 O STP 11 -1.417 -15.715 4.699 0.00 3.91
|
||||
ATOM 17 O STP 11 -1.682 -15.399 5.074 0.00 4.31
|
||||
ATOM 18 C STP 11 -1.560 -13.587 5.226 0.00 4.51
|
||||
ATOM 19 C STP 11 -1.567 -13.472 5.345 0.00 4.45
|
||||
ATOM 20 O STP 11 -1.180 -15.075 6.105 0.00 4.34
|
||||
ATOM 21 O STP 11 -1.076 -15.289 7.116 0.00 4.14
|
||||
ATOM 22 O STP 11 -1.505 -13.532 5.394 0.00 4.46
|
||||
ATOM 23 O STP 11 -0.289 -13.357 5.212 0.00 3.55
|
||||
ATOM 24 C STP 11 -0.289 -13.067 3.400 0.00 3.46
|
||||
ATOM 25 O STP 11 -1.253 -14.770 5.826 0.00 4.37
|
||||
ATOM 26 C STP 11 -1.525 -13.665 5.202 0.00 4.54
|
||||
ATOM 27 O STP 11 -1.488 -13.667 5.270 0.00 4.52
|
||||
ATOM 28 C STP 11 -1.739 -14.231 4.832 0.00 4.53
|
||||
ATOM 29 C STP 11 -1.647 -14.742 4.977 0.00 4.44
|
||||
ATOM 30 C STP 11 -1.682 -14.732 5.030 0.00 4.49
|
||||
ATOM 31 C STP 11 -1.616 -13.199 5.185 0.00 4.27
|
||||
ATOM 32 C STP 11 -1.612 -13.209 5.227 0.00 4.28
|
||||
ATOM 33 C STP 11 -1.726 -13.041 5.798 0.00 4.17
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,46 +3,42 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 12:
|
||||
HEADER 0 - Pocket Score : 0.0331
|
||||
HEADER 1 - Drug Score : 0.2947
|
||||
HEADER 2 - Number of alpha spheres : 35
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8268
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4500
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6250
|
||||
HEADER 6 - Hydrophobicity Score : 67.0909
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 5.7273
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 306.2977
|
||||
HEADER 10 -Pocket volume (convex hull) : 41.6134
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 32.9412
|
||||
HEADER 13 - Number of apolar alpha sphere : 34
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.9714
|
||||
ATOM 705 CZ PHE E 100 -1.744 -4.441 -7.799 0.00 0.00 C 0
|
||||
ATOM 1162 OE1 GLU E 155 0.157 -10.157 -10.045 0.84 5.36 O 0
|
||||
ATOM 1136 CD2 LEU E 152 -0.761 -10.147 -6.178 0.00 0.00 C 0
|
||||
ATOM 2405 CD2 TYR E 306 -5.142 -5.791 -6.300 0.00 0.00 C 0
|
||||
ATOM 7 CG2 VAL E 15 -4.494 -11.830 -11.149 0.00 0.00 C 0
|
||||
ATOM 6 CG1 VAL E 15 -2.823 -11.529 -12.987 0.00 0.00 C 0
|
||||
ATOM 43 CD1 LEU E 19 -2.165 -6.192 -13.498 0.00 0.00 C 0
|
||||
ATOM 2367 CB TRP E 302 -3.282 -13.838 -4.682 0.00 0.00 C 0
|
||||
ATOM 2283 NZ LYS E 292 -0.453 -12.979 -9.642 0.76 4.37 N 0
|
||||
ATOM 2366 O TRP E 302 -4.842 -11.031 -3.546 0.89 1.07 O 0
|
||||
ATOM 33 CD2 PHE E 18 -5.291 -5.668 -12.107 0.00 0.00 C 0
|
||||
ATOM 703 CE1 PHE E 100 -2.348 -3.750 -8.845 0.00 0.00 C 0
|
||||
ATOM 2403 CG TYR E 306 -6.064 -6.651 -5.700 0.00 0.00 C 0
|
||||
ATOM 2404 CD1 TYR E 306 -7.425 -6.424 -5.901 0.00 0.00 C 0
|
||||
ATOM 1133 CB LEU E 152 -0.075 -7.803 -5.686 0.00 0.00 C 0
|
||||
ATOM 2402 CB TYR E 306 -5.635 -7.781 -4.831 0.00 0.00 C 0
|
||||
ATOM 30 CB PHE E 18 -6.759 -7.267 -13.392 0.00 0.00 C 0
|
||||
ATOM 1 N VAL E 15 -6.512 -12.177 -13.595 0.00 0.00 N 0
|
||||
ATOM 2 CA VAL E 15 -5.276 -11.431 -13.476 0.00 0.00 C 0
|
||||
ATOM 2408 CZ TYR E 306 -6.937 -4.519 -7.289 0.00 0.00 C 0
|
||||
ATOM 2406 CE1 TYR E 306 -7.867 -5.363 -6.689 0.00 0.00 C 0
|
||||
ATOM 1132 O LEU E 152 1.330 -6.256 -8.054 0.66 2.14 O 0
|
||||
ATOM 1168 CB TYR E 156 0.836 -4.064 -10.536 0.00 0.00 C 0
|
||||
ATOM 2365 C TRP E 302 -5.058 -12.250 -3.632 0.00 0.00 C 0
|
||||
ATOM 2382 CG1 ILE E 303 -7.953 -13.342 -6.092 0.00 0.00 C 0
|
||||
ATOM 31 CG PHE E 18 -6.523 -5.962 -12.692 0.00 0.00 C 0
|
||||
HEADER 0 - Pocket Score : 0.0233
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 2 - Number of alpha spheres : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0661
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5694
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2427
|
||||
HEADER 6 - Hydrophobicity Score : 3.2000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Amino Acid based volume Score : 4.2000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 417.3524
|
||||
HEADER 10 - Pocket volume (convex hull) : 21.6391
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 2
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0800
|
||||
ATOM 983 CB ARG E 134 10.740 -0.052 17.353 0.00 0.00 C 0
|
||||
ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0
|
||||
ATOM 985 CD ARG E 134 8.529 0.726 18.433 0.00 0.00 C 0
|
||||
ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0
|
||||
ATOM 2569 O PHE E 327 8.517 10.413 14.152 0.62 3.21 O 0
|
||||
ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0
|
||||
ATOM 2568 C PHE E 327 8.864 9.938 13.094 0.00 0.00 C 0
|
||||
ATOM 2555 O SER E 325 5.460 8.512 16.006 0.50 7.50 O 0
|
||||
ATOM 2560 C ASN E 326 6.141 7.798 12.923 0.00 0.00 C 0
|
||||
ATOM 2559 CA ASN E 326 4.870 7.517 13.722 0.00 0.00 C 0
|
||||
ATOM 988 NH1 ARG E 134 7.122 0.553 15.909 0.00 0.00 N 0
|
||||
ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0
|
||||
ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0
|
||||
ATOM 2564 OD1 ASN E 326 2.463 5.189 14.371 0.35 5.36 O 0
|
||||
ATOM 987 CZ ARG E 134 6.599 0.033 17.017 0.00 0.00 C 0
|
||||
ATOM 958 CE1 HIS E 131 5.030 1.759 13.404 0.00 0.00 C 0
|
||||
ATOM 2562 CB ASN E 326 3.999 6.458 13.078 0.00 0.00 C 0
|
||||
ATOM 989 NH2 ARG E 134 5.422 -0.582 16.939 0.00 0.00 N 0
|
||||
ATOM 2477 CZ PHE E 314 2.392 -0.719 14.240 0.00 0.00 C 0
|
||||
ATOM 2493 N LYS E 317 -1.434 2.889 15.336 0.00 0.00 N 0
|
||||
ATOM 2487 CA PRO E 316 -0.297 1.611 13.669 0.00 0.00 C 0
|
||||
ATOM 2496 O LYS E 317 -1.019 5.459 16.446 0.00 0.00 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,54 +4,44 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 12:
|
||||
HEADER 0 - Pocket Score : 0.0331
|
||||
HEADER 1 - Drug Score : 0.2947
|
||||
HEADER 2 - Number of V. Vertices : 35
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8268
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4500
|
||||
HEADER 5 - Mean B-factor : 0.6250
|
||||
HEADER 6 - Hydrophobicity Score : 67.0909
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 5.7273
|
||||
HEADER 9 - Real volume (approximation) : 306.2977
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 32.9412
|
||||
HEADER 12 - Number of apolar alpha sphere : 34
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.9714
|
||||
ATOM 1 C STP 12 -3.012 -8.100 -8.760 0.00 3.99
|
||||
ATOM 2 C STP 12 -3.458 -8.552 -8.865 0.00 4.13
|
||||
ATOM 3 C STP 12 -2.959 -8.581 -10.924 0.00 3.60
|
||||
ATOM 4 C STP 12 -3.348 -12.034 -7.768 0.00 3.58
|
||||
ATOM 5 C STP 12 -4.265 -11.238 -7.349 0.00 3.85
|
||||
ATOM 6 C STP 12 -3.688 -6.964 -9.269 0.00 3.51
|
||||
ATOM 7 C STP 12 -2.701 -7.221 -10.008 0.00 3.68
|
||||
ATOM 8 C STP 12 -5.618 -8.473 -9.251 0.00 4.02
|
||||
ATOM 9 C STP 12 -3.297 -7.983 -9.300 0.00 4.15
|
||||
ATOM 10 C STP 12 -3.480 -8.204 -9.300 0.00 4.19
|
||||
ATOM 11 C STP 12 -2.711 -7.550 -9.906 0.00 3.88
|
||||
ATOM 12 C STP 12 -3.130 -8.353 -10.547 0.00 3.78
|
||||
ATOM 13 C STP 12 -6.416 -7.590 -9.212 0.00 3.65
|
||||
ATOM 14 C STP 12 -6.562 -8.616 -9.387 0.00 4.21
|
||||
ATOM 15 C STP 12 -3.584 -8.558 -11.489 0.00 3.41
|
||||
ATOM 16 C STP 12 -2.190 -7.904 -8.566 0.00 3.57
|
||||
ATOM 17 C STP 12 -2.781 -7.847 -8.009 0.00 3.57
|
||||
ATOM 18 C STP 12 -4.480 -10.505 -7.436 0.00 3.94
|
||||
ATOM 19 C STP 12 -4.026 -9.106 -8.251 0.00 4.00
|
||||
ATOM 20 C STP 12 -4.477 -9.071 -8.355 0.00 3.93
|
||||
ATOM 21 C STP 12 -6.605 -8.625 -9.403 0.00 4.22
|
||||
ATOM 22 C STP 12 -7.298 -9.850 -11.196 0.00 3.43
|
||||
ATOM 23 C STP 12 -6.455 -7.572 -9.223 0.00 3.65
|
||||
ATOM 24 C STP 12 -6.421 -7.573 -9.212 0.00 3.65
|
||||
ATOM 25 O STP 12 -1.367 -6.997 -10.176 0.00 3.51
|
||||
ATOM 26 C STP 12 -1.239 -6.770 -10.255 0.00 3.42
|
||||
ATOM 27 C STP 12 -4.616 -11.435 -7.345 0.00 3.83
|
||||
ATOM 28 C STP 12 -4.811 -11.636 -7.371 0.00 3.80
|
||||
ATOM 29 C STP 12 -4.913 -11.381 -7.364 0.00 3.83
|
||||
ATOM 30 C STP 12 -6.933 -9.877 -8.296 0.00 4.23
|
||||
ATOM 31 C STP 12 -6.950 -9.879 -8.185 0.00 4.17
|
||||
ATOM 32 C STP 12 -6.960 -7.202 -9.484 0.00 3.47
|
||||
ATOM 33 C STP 12 -6.846 -7.861 -9.393 0.00 3.82
|
||||
ATOM 34 C STP 12 -7.673 -8.310 -9.533 0.00 4.10
|
||||
ATOM 35 C STP 12 -6.670 -8.554 -9.417 0.00 4.18
|
||||
HEADER 0 - Pocket Score : 0.0233
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 2 - Number of V. Vertices : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0661
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5694
|
||||
HEADER 5 - Mean B-factor : 0.2427
|
||||
HEADER 6 - Hydrophobicity Score : 3.2000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Volume Score : 4.2000
|
||||
HEADER 9 - Real volume (approximation) : 417.3524
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 2
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0800
|
||||
ATOM 1 O STP 12 10.769 4.600 17.144 0.00 4.66
|
||||
ATOM 2 O STP 12 8.918 7.040 15.105 0.00 3.53
|
||||
ATOM 3 O STP 12 8.811 6.910 15.467 0.00 3.75
|
||||
ATOM 4 O STP 12 8.654 7.049 15.351 0.00 3.57
|
||||
ATOM 5 O STP 12 7.009 4.684 15.839 0.00 4.13
|
||||
ATOM 6 O STP 12 10.267 4.709 16.884 0.00 4.61
|
||||
ATOM 7 O STP 12 9.090 4.045 16.233 0.00 4.02
|
||||
ATOM 8 O STP 12 8.866 5.705 16.024 0.00 4.41
|
||||
ATOM 9 O STP 12 8.485 4.984 16.506 0.00 4.67
|
||||
ATOM 10 O STP 12 7.933 4.703 15.769 0.00 4.23
|
||||
ATOM 11 O STP 12 8.124 4.913 16.122 0.00 4.48
|
||||
ATOM 12 O STP 12 5.406 4.327 17.670 0.00 4.50
|
||||
ATOM 13 O STP 12 6.841 4.575 15.663 0.00 4.04
|
||||
ATOM 14 C STP 12 6.255 4.603 14.860 0.00 3.42
|
||||
ATOM 15 C STP 12 5.811 4.553 15.542 0.00 3.60
|
||||
ATOM 16 O STP 12 6.320 4.537 16.081 0.00 4.07
|
||||
ATOM 17 O STP 12 5.988 4.465 16.323 0.00 4.09
|
||||
ATOM 18 O STP 12 6.008 4.524 16.167 0.00 4.03
|
||||
ATOM 19 O STP 12 7.257 4.342 15.204 0.00 3.86
|
||||
ATOM 20 O STP 12 4.688 3.338 16.867 0.00 3.82
|
||||
ATOM 21 O STP 12 4.288 3.032 16.894 0.00 3.79
|
||||
ATOM 22 O STP 12 2.992 2.180 16.473 0.00 3.71
|
||||
ATOM 23 O STP 12 2.016 2.191 16.513 0.00 3.71
|
||||
ATOM 24 O STP 12 2.230 2.170 17.329 0.00 4.23
|
||||
ATOM 25 O STP 12 2.219 2.587 18.277 0.00 4.70
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,42 +3,44 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 13:
|
||||
HEADER 0 - Pocket Score : 0.0233
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 0 - Pocket Score : 0.0142
|
||||
HEADER 1 - Drug Score : 0.0061
|
||||
HEADER 2 - Number of alpha spheres : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0661
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5694
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.5629
|
||||
HEADER 6 - Hydrophobicity Score : 3.2000
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0690
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6169
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2476
|
||||
HEADER 6 - Hydrophobicity Score : 19.0000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Amino Acid based volume Score : 4.2000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 418.0618
|
||||
HEADER 10 -Pocket volume (convex hull) : 21.6391
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0909
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 369.7708
|
||||
HEADER 10 - Pocket volume (convex hull) : 34.2649
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 2
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0800
|
||||
ATOM 983 CB ARG E 134 10.740 -0.052 17.353 0.00 0.00 C 0
|
||||
ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0
|
||||
ATOM 985 CD ARG E 134 8.529 0.726 18.433 0.00 0.00 C 0
|
||||
ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0
|
||||
ATOM 2569 O PHE E 327 8.517 10.413 14.152 0.62 3.21 O 0
|
||||
ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0
|
||||
ATOM 2568 C PHE E 327 8.864 9.938 13.094 0.00 0.00 C 0
|
||||
ATOM 2555 O SER E 325 5.460 8.512 16.006 0.50 7.50 O 0
|
||||
ATOM 2560 C ASN E 326 6.141 7.798 12.923 0.00 0.00 C 0
|
||||
ATOM 2559 CA ASN E 326 4.870 7.517 13.722 0.00 0.00 C 0
|
||||
ATOM 988 NH1 ARG E 134 7.122 0.553 15.909 0.00 0.00 N 0
|
||||
ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0
|
||||
ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0
|
||||
ATOM 2564 OD1 ASN E 326 2.463 5.189 14.371 0.35 5.36 O 0
|
||||
ATOM 987 CZ ARG E 134 6.599 0.033 17.017 0.00 0.00 C 0
|
||||
ATOM 958 CE1 HIS E 131 5.030 1.759 13.404 0.00 0.00 C 0
|
||||
ATOM 2562 CB ASN E 326 3.999 6.458 13.078 0.00 0.00 C 0
|
||||
ATOM 989 NH2 ARG E 134 5.422 -0.582 16.939 0.00 0.00 N 0
|
||||
ATOM 2477 CZ PHE E 314 2.392 -0.719 14.240 0.00 0.00 C 0
|
||||
ATOM 2493 N LYS E 317 -1.434 2.889 15.336 0.00 0.00 N 0
|
||||
ATOM 2487 CA PRO E 316 -0.297 1.611 13.669 0.00 0.00 C 0
|
||||
ATOM 2496 O LYS E 317 -1.019 5.459 16.446 0.00 0.00 O 0
|
||||
HEADER 12 - Local hydrophobic density Score : 11.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 12
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.4800
|
||||
ATOM 2249 CG1 VAL E 288 3.564 -12.956 -11.539 0.00 0.00 C 0
|
||||
ATOM 1160 CG GLU E 155 1.987 -9.808 -11.553 0.00 0.00 C 0
|
||||
ATOM 16 NZ LYS E 16 -0.505 -12.557 -16.586 0.00 0.00 N 0
|
||||
ATOM 1163 OE2 GLU E 155 0.538 -11.622 -11.655 0.59 1.07 O 0
|
||||
ATOM 1198 CB SER E 159 2.184 -5.965 -15.856 0.00 0.00 C 0
|
||||
ATOM 1158 O GLU E 155 2.592 -6.882 -13.001 0.00 0.00 O 0
|
||||
ATOM 44 CD2 LEU E 19 -0.942 -8.123 -14.318 0.00 0.00 C 0
|
||||
ATOM 1188 CB HIS E 158 7.249 -6.299 -13.781 0.00 0.00 C 0
|
||||
ATOM 2244 N VAL E 288 6.014 -14.516 -12.342 0.00 0.00 N 0
|
||||
ATOM 2206 O GLY E 282 10.358 -13.074 -13.450 0.45 9.64 O 0
|
||||
ATOM 2248 CB VAL E 288 4.901 -12.934 -10.819 0.00 0.00 C 0
|
||||
ATOM 1705 NE1 TRP E 221 9.870 -10.227 -10.703 0.63 2.19 N 0
|
||||
ATOM 1708 CZ2 TRP E 221 7.752 -10.019 -9.370 0.00 0.00 C 0
|
||||
ATOM 1191 CD2 HIS E 158 8.957 -7.116 -12.009 0.00 0.00 C 0
|
||||
ATOM 1156 CA GLU E 155 3.603 -7.906 -11.008 0.00 0.00 C 0
|
||||
ATOM 1675 CE LYS E 217 9.911 -4.369 -16.606 0.00 0.00 C 0
|
||||
ATOM 1187 O HIS E 158 6.222 -5.014 -16.513 0.63 6.43 O 0
|
||||
ATOM 1673 CG LYS E 217 11.555 -6.094 -15.608 0.00 0.00 C 0
|
||||
ATOM 1672 CB LYS E 217 11.906 -6.886 -14.343 0.00 0.00 C 0
|
||||
ATOM 1677 N ALA E 218 14.585 -8.461 -13.036 0.52 1.09 N 0
|
||||
ATOM 2213 OD1 ASN E 283 14.597 -12.174 -15.706 0.48 4.29 O 0
|
||||
ATOM 1194 N SER E 159 4.457 -5.333 -15.179 0.00 0.00 N 0
|
||||
ATOM 1186 C HIS E 158 5.736 -5.116 -15.393 0.00 0.00 C 0
|
||||
ATOM 1195 CA SER E 159 3.556 -5.471 -16.302 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,44 +4,44 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 13:
|
||||
HEADER 0 - Pocket Score : 0.0233
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 0 - Pocket Score : 0.0142
|
||||
HEADER 1 - Drug Score : 0.0061
|
||||
HEADER 2 - Number of V. Vertices : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0661
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5694
|
||||
HEADER 5 - Mean B-factor : 0.5629
|
||||
HEADER 6 - Hydrophobicity Score : 3.2000
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0690
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6169
|
||||
HEADER 5 - Mean B-factor : 0.2476
|
||||
HEADER 6 - Hydrophobicity Score : 19.0000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Volume Score : 4.2000
|
||||
HEADER 9 - Real volume (approximation) : 418.0618
|
||||
HEADER 8 - Volume Score : 4.0909
|
||||
HEADER 9 - Real volume (approximation) : 369.7708
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 2
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0800
|
||||
ATOM 1 O STP 13 10.769 4.600 17.144 0.00 4.66
|
||||
ATOM 2 O STP 13 8.918 7.040 15.105 0.00 3.53
|
||||
ATOM 3 O STP 13 8.811 6.910 15.467 0.00 3.75
|
||||
ATOM 4 O STP 13 8.654 7.049 15.351 0.00 3.57
|
||||
ATOM 5 O STP 13 7.009 4.684 15.839 0.00 4.13
|
||||
ATOM 6 O STP 13 10.267 4.709 16.884 0.00 4.61
|
||||
ATOM 7 O STP 13 9.090 4.045 16.233 0.00 4.02
|
||||
ATOM 8 O STP 13 8.866 5.705 16.024 0.00 4.41
|
||||
ATOM 9 O STP 13 8.485 4.984 16.506 0.00 4.67
|
||||
ATOM 10 O STP 13 7.933 4.703 15.769 0.00 4.23
|
||||
ATOM 11 O STP 13 8.124 4.913 16.122 0.00 4.48
|
||||
ATOM 12 O STP 13 5.406 4.327 17.670 0.00 4.50
|
||||
ATOM 13 O STP 13 6.841 4.575 15.663 0.00 4.04
|
||||
ATOM 14 C STP 13 6.255 4.603 14.860 0.00 3.42
|
||||
ATOM 15 C STP 13 5.811 4.553 15.542 0.00 3.60
|
||||
ATOM 16 O STP 13 6.320 4.537 16.081 0.00 4.07
|
||||
ATOM 17 O STP 13 5.988 4.465 16.323 0.00 4.09
|
||||
ATOM 18 O STP 13 6.008 4.524 16.167 0.00 4.03
|
||||
ATOM 19 O STP 13 7.257 4.342 15.204 0.00 3.86
|
||||
ATOM 20 O STP 13 4.688 3.338 16.867 0.00 3.82
|
||||
ATOM 21 O STP 13 4.288 3.032 16.894 0.00 3.79
|
||||
ATOM 22 O STP 13 2.992 2.180 16.473 0.00 3.71
|
||||
ATOM 23 O STP 13 2.016 2.191 16.513 0.00 3.71
|
||||
ATOM 24 O STP 13 2.230 2.170 17.329 0.00 4.23
|
||||
ATOM 25 O STP 13 2.219 2.587 18.277 0.00 4.70
|
||||
HEADER 11 - Local hydrophobic density Score : 11.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 12
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.4800
|
||||
ATOM 1 O STP 13 2.506 -11.531 -14.753 0.00 3.67
|
||||
ATOM 2 O STP 13 3.068 -10.223 -15.746 0.00 4.35
|
||||
ATOM 3 O STP 13 2.399 -9.985 -15.545 0.00 4.02
|
||||
ATOM 4 O STP 13 2.404 -9.971 -15.570 0.00 4.02
|
||||
ATOM 5 C STP 13 5.125 -10.220 -14.880 0.00 4.59
|
||||
ATOM 6 O STP 13 6.885 -10.576 -13.808 0.00 4.29
|
||||
ATOM 7 C STP 13 5.976 -10.559 -14.490 0.00 4.50
|
||||
ATOM 8 O STP 13 6.965 -10.686 -13.636 0.00 4.15
|
||||
ATOM 9 C STP 13 6.745 -10.296 -13.292 0.00 4.06
|
||||
ATOM 10 C STP 13 6.779 -10.238 -13.247 0.00 4.00
|
||||
ATOM 11 O STP 13 6.903 -10.566 -13.771 0.00 4.28
|
||||
ATOM 12 O STP 13 7.436 -10.329 -13.922 0.00 4.04
|
||||
ATOM 13 C STP 13 5.178 -9.990 -14.394 0.00 4.28
|
||||
ATOM 14 C STP 13 6.257 -9.980 -12.969 0.00 3.90
|
||||
ATOM 15 C STP 13 5.645 -10.172 -13.886 0.00 4.19
|
||||
ATOM 16 C STP 13 5.308 -10.126 -14.302 0.00 4.32
|
||||
ATOM 17 C STP 13 6.375 -9.340 -12.443 0.00 3.44
|
||||
ATOM 18 C STP 13 8.583 -7.677 -16.792 0.00 3.57
|
||||
ATOM 19 O STP 13 9.881 -9.702 -14.137 0.00 3.47
|
||||
ATOM 20 C STP 13 8.914 -9.764 -16.244 0.00 4.57
|
||||
ATOM 21 C STP 13 9.059 -9.645 -15.171 0.00 4.05
|
||||
ATOM 22 O STP 13 12.065 -10.289 -14.422 0.00 3.41
|
||||
ATOM 23 O STP 13 5.610 -9.461 -16.514 0.00 4.49
|
||||
ATOM 24 O STP 13 5.607 -9.484 -16.523 0.00 4.51
|
||||
ATOM 25 O STP 13 4.200 -8.861 -15.470 0.00 3.55
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,44 +3,47 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 14:
|
||||
HEADER 0 - Pocket Score : 0.0142
|
||||
HEADER 1 - Drug Score : 0.0061
|
||||
HEADER 2 - Number of alpha spheres : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0690
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6169
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.5743
|
||||
HEADER 6 - Hydrophobicity Score : 19.0000
|
||||
HEADER 0 - Pocket Score : 0.0056
|
||||
HEADER 1 - Drug Score : 0.0085
|
||||
HEADER 2 - Number of alpha spheres : 29
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.2363
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6830
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2622
|
||||
HEADER 6 - Hydrophobicity Score : 21.3636
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0909
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 370.6070
|
||||
HEADER 10 -Pocket volume (convex hull) : 34.2649
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 419.4885
|
||||
HEADER 10 - Pocket volume (convex hull) : 21.9768
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 11.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 12
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.4800
|
||||
ATOM 2249 CG1 VAL E 288 3.564 -12.956 -11.539 0.00 0.00 C 0
|
||||
ATOM 1160 CG GLU E 155 1.987 -9.808 -11.553 0.00 0.00 C 0
|
||||
ATOM 16 NZ LYS E 16 -0.505 -12.557 -16.586 0.00 0.00 N 0
|
||||
ATOM 1163 OE2 GLU E 155 0.538 -11.622 -11.655 0.59 1.07 O 0
|
||||
ATOM 1198 CB SER E 159 2.184 -5.965 -15.856 0.00 0.00 C 0
|
||||
ATOM 1158 O GLU E 155 2.592 -6.882 -13.001 0.00 0.00 O 0
|
||||
ATOM 44 CD2 LEU E 19 -0.942 -8.123 -14.318 0.00 0.00 C 0
|
||||
ATOM 1188 CB HIS E 158 7.249 -6.299 -13.781 0.00 0.00 C 0
|
||||
ATOM 2244 N VAL E 288 6.014 -14.516 -12.342 0.00 0.00 N 0
|
||||
ATOM 2206 O GLY E 282 10.358 -13.074 -13.450 0.45 9.64 O 0
|
||||
ATOM 2248 CB VAL E 288 4.901 -12.934 -10.819 0.00 0.00 C 0
|
||||
ATOM 1705 NE1 TRP E 221 9.870 -10.227 -10.703 0.63 2.19 N 0
|
||||
ATOM 1708 CZ2 TRP E 221 7.752 -10.019 -9.370 0.00 0.00 C 0
|
||||
ATOM 1191 CD2 HIS E 158 8.957 -7.116 -12.009 0.00 0.00 C 0
|
||||
ATOM 1156 CA GLU E 155 3.603 -7.906 -11.008 0.00 0.00 C 0
|
||||
ATOM 1675 CE LYS E 217 9.911 -4.369 -16.606 0.00 0.00 C 0
|
||||
ATOM 1187 O HIS E 158 6.222 -5.014 -16.513 0.63 6.43 O 0
|
||||
ATOM 1673 CG LYS E 217 11.555 -6.094 -15.608 0.00 0.00 C 0
|
||||
ATOM 1672 CB LYS E 217 11.906 -6.886 -14.343 0.00 0.00 C 0
|
||||
ATOM 1677 N ALA E 218 14.585 -8.461 -13.036 0.52 1.09 N 0
|
||||
ATOM 2213 OD1 ASN E 283 14.597 -12.174 -15.706 0.48 4.29 O 0
|
||||
ATOM 1194 N SER E 159 4.457 -5.333 -15.179 0.00 0.00 N 0
|
||||
ATOM 1186 C HIS E 158 5.736 -5.116 -15.393 0.00 0.00 C 0
|
||||
ATOM 1195 CA SER E 159 3.556 -5.471 -16.302 0.00 0.00 C 0
|
||||
HEADER 12 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 16
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.5517
|
||||
ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0
|
||||
ATOM 2786 N THR I 6 24.752 -13.023 15.286 0.00 0.00 N 0
|
||||
ATOM 2793 N TYR I 7 22.704 -11.012 15.175 0.73 1.09 N 0
|
||||
ATOM 2783 CB THR I 5 24.155 -13.603 18.177 0.00 0.00 C 0
|
||||
ATOM 1817 CE2 TYR E 235 19.985 -11.372 12.216 0.00 0.00 C 0
|
||||
ATOM 2797 CB TYR I 7 20.768 -10.287 16.509 0.00 0.00 C 0
|
||||
ATOM 2790 CB THR I 6 23.915 -12.886 13.021 0.00 0.00 C 0
|
||||
ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0
|
||||
ATOM 2023 CD2 HIS E 260 15.149 -16.519 13.733 0.00 0.00 C 0
|
||||
ATOM 2803 CZ TYR I 7 17.998 -7.046 17.130 0.00 0.00 C 0
|
||||
ATOM 1008 CD ARG E 137 13.015 -12.390 14.489 0.00 0.00 C 0
|
||||
ATOM 1001 O GLY E 136 14.004 -7.535 14.180 0.55 1.07 O 0
|
||||
ATOM 2801 CE1 TYR I 7 18.129 -7.625 15.869 0.00 0.00 C 0
|
||||
ATOM 2802 CE2 TYR I 7 18.768 -7.509 18.203 0.00 0.00 C 0
|
||||
ATOM 2800 CD2 TYR I 7 19.671 -8.559 18.021 0.00 0.00 C 0
|
||||
ATOM 2007 CB PRO E 258 17.978 -16.703 11.072 0.00 0.00 C 0
|
||||
ATOM 2015 OG SER E 259 18.773 -20.147 14.551 0.00 0.00 O 0
|
||||
ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0
|
||||
ATOM 1000 C GLY E 136 13.099 -7.215 14.936 0.00 0.00 C 0
|
||||
ATOM 1007 CG ARG E 137 12.064 -11.168 14.522 0.00 0.00 C 0
|
||||
ATOM 1006 CB ARG E 137 12.547 -9.944 13.745 0.00 0.00 C 0
|
||||
ATOM 1002 N ARG E 137 11.897 -7.755 14.844 0.00 0.00 N 0
|
||||
ATOM 993 O ILE E 135 11.277 -6.737 17.844 0.39 8.57 O 0
|
||||
ATOM 2025 NE2 HIS E 260 14.962 -15.418 12.941 0.93 2.19 N 0
|
||||
ATOM 2798 CG TYR I 7 19.809 -9.148 16.762 0.00 0.00 C 0
|
||||
ATOM 2799 CD1 TYR I 7 19.040 -8.667 15.701 0.00 0.00 C 0
|
||||
ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.55 5.36 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,44 +4,48 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 14:
|
||||
HEADER 0 - Pocket Score : 0.0142
|
||||
HEADER 1 - Drug Score : 0.0061
|
||||
HEADER 2 - Number of V. Vertices : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0690
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6169
|
||||
HEADER 5 - Mean B-factor : 0.5743
|
||||
HEADER 6 - Hydrophobicity Score : 19.0000
|
||||
HEADER 0 - Pocket Score : 0.0056
|
||||
HEADER 1 - Drug Score : 0.0085
|
||||
HEADER 2 - Number of V. Vertices : 29
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.2363
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6830
|
||||
HEADER 5 - Mean B-factor : 0.2622
|
||||
HEADER 6 - Hydrophobicity Score : 21.3636
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Volume Score : 4.0909
|
||||
HEADER 9 - Real volume (approximation) : 370.6070
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 419.4885
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 11.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 12
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.4800
|
||||
ATOM 1 O STP 14 2.506 -11.531 -14.753 0.00 3.67
|
||||
ATOM 2 O STP 14 3.068 -10.223 -15.746 0.00 4.35
|
||||
ATOM 3 O STP 14 2.399 -9.985 -15.545 0.00 4.02
|
||||
ATOM 4 O STP 14 2.404 -9.971 -15.570 0.00 4.02
|
||||
ATOM 5 C STP 14 5.125 -10.220 -14.880 0.00 4.59
|
||||
ATOM 6 O STP 14 6.885 -10.576 -13.808 0.00 4.29
|
||||
ATOM 7 C STP 14 5.976 -10.559 -14.490 0.00 4.50
|
||||
ATOM 8 O STP 14 6.965 -10.686 -13.636 0.00 4.15
|
||||
ATOM 9 C STP 14 6.745 -10.296 -13.292 0.00 4.06
|
||||
ATOM 10 C STP 14 6.779 -10.238 -13.247 0.00 4.00
|
||||
ATOM 11 O STP 14 6.903 -10.566 -13.771 0.00 4.28
|
||||
ATOM 12 O STP 14 7.436 -10.329 -13.922 0.00 4.04
|
||||
ATOM 13 C STP 14 5.178 -9.990 -14.394 0.00 4.28
|
||||
ATOM 14 C STP 14 6.257 -9.980 -12.969 0.00 3.90
|
||||
ATOM 15 C STP 14 5.645 -10.172 -13.886 0.00 4.19
|
||||
ATOM 16 C STP 14 5.308 -10.126 -14.302 0.00 4.32
|
||||
ATOM 17 C STP 14 6.375 -9.340 -12.443 0.00 3.44
|
||||
ATOM 18 C STP 14 8.583 -7.677 -16.792 0.00 3.57
|
||||
ATOM 19 O STP 14 9.881 -9.702 -14.137 0.00 3.47
|
||||
ATOM 20 C STP 14 8.914 -9.764 -16.244 0.00 4.57
|
||||
ATOM 21 C STP 14 9.059 -9.645 -15.171 0.00 4.05
|
||||
ATOM 22 O STP 14 12.065 -10.289 -14.422 0.00 3.41
|
||||
ATOM 23 O STP 14 5.610 -9.461 -16.514 0.00 4.49
|
||||
ATOM 24 O STP 14 5.607 -9.484 -16.523 0.00 4.51
|
||||
ATOM 25 O STP 14 4.200 -8.861 -15.470 0.00 3.55
|
||||
HEADER 11 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 16
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.5517
|
||||
ATOM 1 O STP 14 20.762 -15.016 15.628 0.00 4.47
|
||||
ATOM 2 O STP 14 20.093 -13.782 15.160 0.00 3.81
|
||||
ATOM 3 O STP 14 21.482 -16.110 15.016 0.00 4.50
|
||||
ATOM 4 O STP 14 21.091 -14.702 15.246 0.00 4.03
|
||||
ATOM 5 C STP 14 18.817 -14.364 15.540 0.00 4.62
|
||||
ATOM 6 C STP 14 15.023 -10.073 17.441 0.00 4.26
|
||||
ATOM 7 C STP 14 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 8 O STP 14 20.585 -16.489 14.223 0.00 4.09
|
||||
ATOM 9 O STP 14 19.415 -15.607 15.364 0.00 4.66
|
||||
ATOM 10 C STP 14 15.015 -10.071 17.451 0.00 4.26
|
||||
ATOM 11 C STP 14 14.777 -10.089 16.406 0.00 3.47
|
||||
ATOM 12 C STP 14 14.855 -10.051 17.251 0.00 4.06
|
||||
ATOM 13 O STP 14 13.277 -9.665 17.514 0.00 3.56
|
||||
ATOM 14 C STP 14 14.805 -10.108 17.922 0.00 4.49
|
||||
ATOM 15 O STP 14 18.495 -14.244 14.923 0.00 4.22
|
||||
ATOM 16 O STP 14 18.480 -14.689 14.307 0.00 3.84
|
||||
ATOM 17 C STP 14 18.270 -13.858 15.512 0.00 4.47
|
||||
ATOM 18 C STP 14 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 19 C STP 14 15.742 -10.997 17.953 0.00 4.62
|
||||
ATOM 20 C STP 14 15.760 -10.982 17.951 0.00 4.60
|
||||
ATOM 21 C STP 14 16.138 -10.636 17.830 0.00 4.10
|
||||
ATOM 22 C STP 14 16.014 -10.748 17.869 0.00 4.26
|
||||
ATOM 23 O STP 14 17.979 -13.868 13.441 0.00 3.43
|
||||
ATOM 24 O STP 14 18.105 -13.657 15.491 0.00 4.41
|
||||
ATOM 25 O STP 14 17.165 -13.262 16.453 0.00 4.67
|
||||
ATOM 26 O STP 14 15.637 -10.294 15.930 0.00 3.65
|
||||
ATOM 27 C STP 14 16.936 -12.523 16.560 0.00 4.44
|
||||
ATOM 28 C STP 14 17.083 -12.356 16.365 0.00 4.23
|
||||
ATOM 29 C STP 14 16.850 -12.331 16.545 0.00 4.35
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,47 +3,50 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 15:
|
||||
HEADER 0 - Pocket Score : 0.0056
|
||||
HEADER 1 - Drug Score : 0.0085
|
||||
HEADER 2 - Number of alpha spheres : 29
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.2363
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6830
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6083
|
||||
HEADER 6 - Hydrophobicity Score : 21.3636
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 421.6359
|
||||
HEADER 10 -Pocket volume (convex hull) : 21.9768
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 16
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.5517
|
||||
ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0
|
||||
ATOM 2786 N THR I 6 24.752 -13.023 15.286 0.00 0.00 N 0
|
||||
ATOM 2793 N TYR I 7 22.704 -11.012 15.175 0.73 1.09 N 0
|
||||
ATOM 2783 CB THR I 5 24.155 -13.603 18.177 0.00 0.00 C 0
|
||||
ATOM 1817 CE2 TYR E 235 19.985 -11.372 12.216 0.00 0.00 C 0
|
||||
ATOM 2797 CB TYR I 7 20.768 -10.287 16.509 0.00 0.00 C 0
|
||||
ATOM 2790 CB THR I 6 23.915 -12.886 13.021 0.00 0.00 C 0
|
||||
ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0
|
||||
ATOM 2023 CD2 HIS E 260 15.149 -16.519 13.733 0.00 0.00 C 0
|
||||
ATOM 2803 CZ TYR I 7 17.998 -7.046 17.130 0.00 0.00 C 0
|
||||
ATOM 1008 CD ARG E 137 13.015 -12.390 14.489 0.00 0.00 C 0
|
||||
ATOM 1001 O GLY E 136 14.004 -7.535 14.180 0.55 1.07 O 0
|
||||
ATOM 2801 CE1 TYR I 7 18.129 -7.625 15.869 0.00 0.00 C 0
|
||||
ATOM 2802 CE2 TYR I 7 18.768 -7.509 18.203 0.00 0.00 C 0
|
||||
ATOM 2800 CD2 TYR I 7 19.671 -8.559 18.021 0.00 0.00 C 0
|
||||
ATOM 2007 CB PRO E 258 17.978 -16.703 11.072 0.00 0.00 C 0
|
||||
ATOM 2015 OG SER E 259 18.773 -20.147 14.551 0.00 0.00 O 0
|
||||
ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0
|
||||
ATOM 1000 C GLY E 136 13.099 -7.215 14.936 0.00 0.00 C 0
|
||||
ATOM 1007 CG ARG E 137 12.064 -11.168 14.522 0.00 0.00 C 0
|
||||
ATOM 1006 CB ARG E 137 12.547 -9.944 13.745 0.00 0.00 C 0
|
||||
ATOM 1002 N ARG E 137 11.897 -7.755 14.844 0.00 0.00 N 0
|
||||
ATOM 993 O ILE E 135 11.277 -6.737 17.844 0.39 8.57 O 0
|
||||
ATOM 2025 NE2 HIS E 260 14.962 -15.418 12.941 0.93 2.19 N 0
|
||||
ATOM 2798 CG TYR I 7 19.809 -9.148 16.762 0.00 0.00 C 0
|
||||
ATOM 2799 CD1 TYR I 7 19.040 -8.667 15.701 0.00 0.00 C 0
|
||||
ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.55 5.36 O 0
|
||||
HEADER 0 - Pocket Score : 0.0047
|
||||
HEADER 1 - Drug Score : 0.5258
|
||||
HEADER 2 - Number of alpha spheres : 38
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8294
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4718
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3144
|
||||
HEADER 6 - Hydrophobicity Score : 67.0909
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 5.7273
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 359.5255
|
||||
HEADER 10 - Pocket volume (convex hull) : 49.8527
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 35.8378
|
||||
HEADER 13 - Number of apolar alpha sphere : 37
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.9737
|
||||
ATOM 705 CZ PHE E 100 -1.744 -4.441 -7.799 0.00 0.00 C 0
|
||||
ATOM 1162 OE1 GLU E 155 0.157 -10.157 -10.045 0.84 5.36 O 0
|
||||
ATOM 1136 CD2 LEU E 152 -0.761 -10.147 -6.178 0.00 0.00 C 0
|
||||
ATOM 2405 CD2 TYR E 306 -5.142 -5.791 -6.300 0.00 0.00 C 0
|
||||
ATOM 7 CG2 VAL E 15 -4.494 -11.830 -11.149 0.00 0.00 C 0
|
||||
ATOM 6 CG1 VAL E 15 -2.823 -11.529 -12.987 0.00 0.00 C 0
|
||||
ATOM 43 CD1 LEU E 19 -2.165 -6.192 -13.498 0.00 0.00 C 0
|
||||
ATOM 2367 CB TRP E 302 -3.282 -13.838 -4.682 0.00 0.00 C 0
|
||||
ATOM 2283 NZ LYS E 292 -0.453 -12.979 -9.642 0.76 4.37 N 0
|
||||
ATOM 2366 O TRP E 302 -4.842 -11.031 -3.546 0.89 1.07 O 0
|
||||
ATOM 33 CD2 PHE E 18 -5.291 -5.668 -12.107 0.00 0.00 C 0
|
||||
ATOM 703 CE1 PHE E 100 -2.348 -3.750 -8.845 0.00 0.00 C 0
|
||||
ATOM 2403 CG TYR E 306 -6.064 -6.651 -5.700 0.00 0.00 C 0
|
||||
ATOM 2404 CD1 TYR E 306 -7.425 -6.424 -5.901 0.00 0.00 C 0
|
||||
ATOM 1133 CB LEU E 152 -0.075 -7.803 -5.686 0.00 0.00 C 0
|
||||
ATOM 2402 CB TYR E 306 -5.635 -7.781 -4.831 0.00 0.00 C 0
|
||||
ATOM 30 CB PHE E 18 -6.759 -7.267 -13.392 0.00 0.00 C 0
|
||||
ATOM 1 N VAL E 15 -6.512 -12.177 -13.595 0.00 0.00 N 0
|
||||
ATOM 2 CA VAL E 15 -5.276 -11.431 -13.476 0.00 0.00 C 0
|
||||
ATOM 2408 CZ TYR E 306 -6.937 -4.519 -7.289 0.00 0.00 C 0
|
||||
ATOM 2406 CE1 TYR E 306 -7.867 -5.363 -6.689 0.00 0.00 C 0
|
||||
ATOM 2407 CE2 TYR E 306 -5.569 -4.727 -7.097 0.00 0.00 C 0
|
||||
ATOM 1132 O LEU E 152 1.330 -6.256 -8.054 0.66 2.14 O 0
|
||||
ATOM 1168 CB TYR E 156 0.836 -4.064 -10.536 0.00 0.00 C 0
|
||||
ATOM 2365 C TRP E 302 -5.058 -12.250 -3.632 0.00 0.00 C 0
|
||||
ATOM 2382 CG1 ILE E 303 -7.953 -13.342 -6.092 0.00 0.00 C 0
|
||||
ATOM 2383 CG2 ILE E 303 -9.623 -11.703 -5.218 0.00 0.00 C 0
|
||||
ATOM 2378 CA ILE E 303 -7.378 -11.859 -4.194 0.00 0.00 C 0
|
||||
ATOM 31 CG PHE E 18 -6.523 -5.962 -12.692 0.00 0.00 C 0
|
||||
ATOM 32 CD1 PHE E 18 -7.536 -5.003 -12.655 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,48 +4,57 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 15:
|
||||
HEADER 0 - Pocket Score : 0.0056
|
||||
HEADER 1 - Drug Score : 0.0085
|
||||
HEADER 2 - Number of V. Vertices : 29
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.2363
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6830
|
||||
HEADER 5 - Mean B-factor : 0.6083
|
||||
HEADER 6 - Hydrophobicity Score : 21.3636
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 421.6359
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 16
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.5517
|
||||
ATOM 1 O STP 15 20.762 -15.016 15.628 0.00 4.47
|
||||
ATOM 2 O STP 15 20.093 -13.782 15.160 0.00 3.81
|
||||
ATOM 3 O STP 15 21.482 -16.110 15.016 0.00 4.50
|
||||
ATOM 4 O STP 15 21.091 -14.702 15.246 0.00 4.03
|
||||
ATOM 5 C STP 15 18.817 -14.364 15.540 0.00 4.62
|
||||
ATOM 6 C STP 15 15.023 -10.073 17.441 0.00 4.26
|
||||
ATOM 7 C STP 15 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 8 O STP 15 20.585 -16.489 14.223 0.00 4.09
|
||||
ATOM 9 O STP 15 19.415 -15.607 15.364 0.00 4.66
|
||||
ATOM 10 C STP 15 15.015 -10.071 17.451 0.00 4.26
|
||||
ATOM 11 C STP 15 14.777 -10.089 16.406 0.00 3.47
|
||||
ATOM 12 C STP 15 14.855 -10.051 17.251 0.00 4.06
|
||||
ATOM 13 O STP 15 13.277 -9.665 17.514 0.00 3.56
|
||||
ATOM 14 C STP 15 14.805 -10.108 17.922 0.00 4.49
|
||||
ATOM 15 O STP 15 18.495 -14.244 14.923 0.00 4.22
|
||||
ATOM 16 O STP 15 18.480 -14.689 14.307 0.00 3.84
|
||||
ATOM 17 C STP 15 18.270 -13.858 15.512 0.00 4.47
|
||||
ATOM 18 C STP 15 15.741 -10.998 17.957 0.00 4.63
|
||||
ATOM 19 C STP 15 15.742 -10.997 17.953 0.00 4.62
|
||||
ATOM 20 C STP 15 15.760 -10.982 17.951 0.00 4.60
|
||||
ATOM 21 C STP 15 16.138 -10.636 17.830 0.00 4.10
|
||||
ATOM 22 C STP 15 16.014 -10.748 17.869 0.00 4.26
|
||||
ATOM 23 O STP 15 17.979 -13.868 13.441 0.00 3.43
|
||||
ATOM 24 O STP 15 18.105 -13.657 15.491 0.00 4.41
|
||||
ATOM 25 O STP 15 17.165 -13.262 16.453 0.00 4.67
|
||||
ATOM 26 O STP 15 15.637 -10.294 15.930 0.00 3.65
|
||||
ATOM 27 C STP 15 16.936 -12.523 16.560 0.00 4.44
|
||||
ATOM 28 C STP 15 17.083 -12.356 16.365 0.00 4.23
|
||||
ATOM 29 C STP 15 16.850 -12.331 16.545 0.00 4.35
|
||||
HEADER 0 - Pocket Score : 0.0047
|
||||
HEADER 1 - Drug Score : 0.5258
|
||||
HEADER 2 - Number of V. Vertices : 38
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8294
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4718
|
||||
HEADER 5 - Mean B-factor : 0.3144
|
||||
HEADER 6 - Hydrophobicity Score : 67.0909
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 5.7273
|
||||
HEADER 9 - Real volume (approximation) : 359.5255
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 35.8378
|
||||
HEADER 12 - Number of apolar alpha sphere : 37
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.9737
|
||||
ATOM 1 C STP 15 -3.012 -8.100 -8.760 0.00 3.99
|
||||
ATOM 2 C STP 15 -3.458 -8.552 -8.865 0.00 4.13
|
||||
ATOM 3 C STP 15 -2.959 -8.581 -10.924 0.00 3.60
|
||||
ATOM 4 C STP 15 -3.348 -12.034 -7.768 0.00 3.58
|
||||
ATOM 5 C STP 15 -4.265 -11.238 -7.349 0.00 3.85
|
||||
ATOM 6 C STP 15 -3.688 -6.964 -9.269 0.00 3.51
|
||||
ATOM 7 C STP 15 -2.701 -7.221 -10.008 0.00 3.68
|
||||
ATOM 8 C STP 15 -5.618 -8.473 -9.251 0.00 4.02
|
||||
ATOM 9 C STP 15 -3.297 -7.983 -9.300 0.00 4.15
|
||||
ATOM 10 C STP 15 -3.480 -8.204 -9.300 0.00 4.19
|
||||
ATOM 11 C STP 15 -2.711 -7.550 -9.906 0.00 3.88
|
||||
ATOM 12 C STP 15 -3.130 -8.353 -10.547 0.00 3.78
|
||||
ATOM 13 C STP 15 -6.416 -7.590 -9.212 0.00 3.65
|
||||
ATOM 14 C STP 15 -6.562 -8.616 -9.387 0.00 4.21
|
||||
ATOM 15 C STP 15 -3.584 -8.558 -11.489 0.00 3.41
|
||||
ATOM 16 C STP 15 -2.190 -7.904 -8.566 0.00 3.57
|
||||
ATOM 17 C STP 15 -2.781 -7.847 -8.009 0.00 3.57
|
||||
ATOM 18 C STP 15 -4.480 -10.505 -7.436 0.00 3.94
|
||||
ATOM 19 C STP 15 -4.026 -9.106 -8.251 0.00 4.00
|
||||
ATOM 20 C STP 15 -4.477 -9.071 -8.355 0.00 3.93
|
||||
ATOM 21 C STP 15 -6.605 -8.625 -9.403 0.00 4.22
|
||||
ATOM 22 C STP 15 -7.298 -9.850 -11.196 0.00 3.43
|
||||
ATOM 23 C STP 15 -6.455 -7.572 -9.223 0.00 3.65
|
||||
ATOM 24 C STP 15 -6.421 -7.573 -9.212 0.00 3.65
|
||||
ATOM 25 C STP 15 -6.417 -7.568 -9.212 0.00 3.64
|
||||
ATOM 26 O STP 15 -1.367 -6.997 -10.176 0.00 3.51
|
||||
ATOM 27 C STP 15 -1.239 -6.770 -10.255 0.00 3.42
|
||||
ATOM 28 C STP 15 -4.616 -11.435 -7.345 0.00 3.83
|
||||
ATOM 29 C STP 15 -4.811 -11.636 -7.371 0.00 3.80
|
||||
ATOM 30 C STP 15 -4.913 -11.381 -7.364 0.00 3.83
|
||||
ATOM 31 C STP 15 -6.933 -9.877 -8.296 0.00 4.23
|
||||
ATOM 32 C STP 15 -6.950 -9.879 -8.185 0.00 4.17
|
||||
ATOM 33 C STP 15 -7.173 -9.977 -7.342 0.00 3.67
|
||||
ATOM 34 C STP 15 -9.158 -7.838 -9.913 0.00 4.26
|
||||
ATOM 35 C STP 15 -6.960 -7.202 -9.484 0.00 3.47
|
||||
ATOM 36 C STP 15 -6.846 -7.861 -9.393 0.00 3.82
|
||||
ATOM 37 C STP 15 -7.673 -8.310 -9.533 0.00 4.10
|
||||
ATOM 38 C STP 15 -6.670 -8.554 -9.417 0.00 4.18
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of alpha spheres : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7471
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5626
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3127
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.1348
|
||||
HEADER 6 - Hydrophobicity Score : -8.1429
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 4.1429
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 269.8107
|
||||
HEADER 10 -Pocket volume (convex hull) : 12.6545
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 268.9019
|
||||
HEADER 10 - Pocket volume (convex hull) : 12.6545
|
||||
HEADER 11 - Charge Score : 3
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of V. Vertices : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7471
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5626
|
||||
HEADER 5 - Mean B-factor : 0.3127
|
||||
HEADER 5 - Mean B-factor : 0.1348
|
||||
HEADER 6 - Hydrophobicity Score : -8.1429
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 4.1429
|
||||
HEADER 9 - Real volume (approximation) : 269.8107
|
||||
HEADER 9 - Real volume (approximation) : 268.9019
|
||||
HEADER 10 - Charge Score : 3
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of alpha spheres : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9841
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5013
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.5951
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2566
|
||||
HEADER 6 - Hydrophobicity Score : 59.3333
|
||||
HEADER 7 - Polarity Score : 1
|
||||
HEADER 8 - Amino Acid based volume Score : 4.6667
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 169.8327
|
||||
HEADER 10 -Pocket volume (convex hull) : 2.1844
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 171.8715
|
||||
HEADER 10 - Pocket volume (convex hull) : 2.1844
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 10.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 11
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of V. Vertices : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9841
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5013
|
||||
HEADER 5 - Mean B-factor : 0.5951
|
||||
HEADER 5 - Mean B-factor : 0.2566
|
||||
HEADER 6 - Hydrophobicity Score : 59.3333
|
||||
HEADER 7 - Polarity Score : 1
|
||||
HEADER 8 - Volume Score : 4.6667
|
||||
HEADER 9 - Real volume (approximation) : 169.8327
|
||||
HEADER 9 - Real volume (approximation) : 171.8715
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 10.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 11
|
||||
|
||||
@@ -3,39 +3,33 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 18:
|
||||
HEADER 0 - Pocket Score : -0.0856
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of alpha spheres : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0398
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4898
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.7684
|
||||
HEADER 6 - Hydrophobicity Score : 33.3000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.6000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 257.4854
|
||||
HEADER 10 -Pocket volume (convex hull) : 10.9194
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0556
|
||||
ATOM 570 NE2 GLN E 84 21.084 10.440 -9.253 0.35 5.47 N 0
|
||||
ATOM 1526 O LEU E 198 23.280 4.019 -9.415 0.52 3.21 O 0
|
||||
ATOM 2919 C HIS I 23 25.340 8.429 -7.089 0.00 0.00 C 0
|
||||
ATOM 2918 CA HIS I 23 23.968 8.408 -6.501 0.00 0.00 C 0
|
||||
ATOM 2912 O ILE I 22 22.002 6.740 -5.606 0.50 2.14 O 0
|
||||
ATOM 1536 SG CYS E 199 19.889 4.664 -10.584 0.00 0.00 S 0
|
||||
ATOM 548 O LEU E 82 23.088 12.682 -9.380 0.41 1.07 O 0
|
||||
ATOM 557 CB LYS E 83 23.916 13.115 -12.297 0.00 0.00 C 0
|
||||
ATOM 2927 N ASP I 24 25.770 9.592 -7.488 0.60 1.09 N 0
|
||||
ATOM 2931 CB ASP I 24 27.519 10.895 -8.641 0.00 0.00 C 0
|
||||
HETATM 1515 CG2 TPO E 197 22.109 5.117 -12.962 0.00 0.00 C 0
|
||||
ATOM 2920 O HIS I 23 26.014 7.407 -7.167 0.27 8.57 O 0
|
||||
ATOM 2933 OD1 ASP I 24 28.705 9.961 -10.427 0.00 0.00 O 0
|
||||
ATOM 556 O LYS E 83 21.390 12.223 -12.205 0.29 8.57 O 0
|
||||
ATOM 596 CE1 HIS E 87 19.137 7.871 -12.339 0.00 0.00 C 0
|
||||
ATOM 560 CE LYS E 83 27.475 12.261 -12.325 0.00 0.00 C 0
|
||||
ATOM 559 CD LYS E 83 26.370 13.031 -13.055 0.00 0.00 C 0
|
||||
ATOM 1527 CB LEU E 198 25.504 2.342 -10.392 0.00 0.00 C 0
|
||||
ATOM 1523 N LEU E 198 23.773 2.787 -12.142 0.00 0.00 N 0
|
||||
HEADER 0 - Pocket Score : -0.0721
|
||||
HEADER 1 - Drug Score : 0.0004
|
||||
HEADER 2 - Number of alpha spheres : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9030
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5159
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4194
|
||||
HEADER 6 - Hydrophobicity Score : 9.1429
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 4.7143
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 164.2957
|
||||
HEADER 10 - Pocket volume (convex hull) : 1.8346
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 5.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 6
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.3750
|
||||
ATOM 1485 CG ARG E 194 19.690 -5.697 -20.692 0.00 0.00 C 0
|
||||
ATOM 2164 CD2 LEU E 277 19.542 -12.630 -15.688 0.00 0.00 C 0
|
||||
ATOM 1667 ND2 ASN E 216 15.794 -9.298 -17.169 0.59 8.75 N 0
|
||||
ATOM 1486 CD ARG E 194 20.788 -6.311 -21.588 0.00 0.00 C 0
|
||||
ATOM 1666 OD1 ASN E 216 16.657 -8.414 -15.277 0.75 1.07 O 0
|
||||
ATOM 1665 CG ASN E 216 16.108 -8.274 -16.385 0.00 0.00 C 0
|
||||
ATOM 1649 CA TYR E 215 19.992 -5.473 -16.064 0.00 0.00 C 0
|
||||
ATOM 1647 O GLY E 214 22.432 -6.449 -16.569 0.57 5.36 O 0
|
||||
ATOM 2163 CD1 LEU E 277 21.625 -12.347 -14.336 0.00 0.00 C 0
|
||||
ATOM 1642 CE LYS E 213 25.372 -10.559 -15.586 0.00 0.00 C 0
|
||||
ATOM 1603 OE1 GLU E 208 20.528 -8.065 -12.623 0.00 0.00 O 0
|
||||
ATOM 2162 CG LEU E 277 20.111 -12.180 -14.348 0.00 0.00 C 0
|
||||
ATOM 1650 C TYR E 215 18.537 -5.168 -16.455 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,37 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 18:
|
||||
HEADER 0 - Pocket Score : -0.0856
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of V. Vertices : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0398
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4898
|
||||
HEADER 5 - Mean B-factor : 0.7684
|
||||
HEADER 6 - Hydrophobicity Score : 33.3000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.6000
|
||||
HEADER 9 - Real volume (approximation) : 257.4854
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0556
|
||||
ATOM 1 O STP 18 23.290 7.625 -10.006 0.00 3.65
|
||||
ATOM 2 O STP 18 21.998 7.158 -8.997 0.00 3.42
|
||||
ATOM 3 O STP 18 21.767 7.080 -9.018 0.00 3.44
|
||||
ATOM 4 O STP 18 24.354 9.432 -11.111 0.00 3.89
|
||||
ATOM 5 O STP 18 24.924 10.086 -10.852 0.00 3.50
|
||||
ATOM 6 O STP 18 24.124 8.241 -11.073 0.00 4.17
|
||||
ATOM 7 O STP 18 23.599 7.744 -10.504 0.00 3.89
|
||||
ATOM 8 O STP 18 25.034 7.815 -11.334 0.00 4.30
|
||||
ATOM 9 O STP 18 24.595 7.493 -10.910 0.00 4.00
|
||||
ATOM 10 O STP 18 24.583 8.688 -11.745 0.00 4.51
|
||||
ATOM 11 O STP 18 24.433 8.715 -11.668 0.00 4.47
|
||||
ATOM 12 O STP 18 24.019 8.832 -11.950 0.00 4.30
|
||||
ATOM 13 O STP 18 22.801 8.729 -12.139 0.00 3.77
|
||||
ATOM 14 O STP 18 22.207 7.260 -10.194 0.00 3.50
|
||||
ATOM 15 C STP 18 24.752 8.793 -13.468 0.00 4.56
|
||||
ATOM 16 O STP 18 26.139 6.551 -11.712 0.00 4.46
|
||||
ATOM 17 O STP 18 26.177 6.535 -11.779 0.00 4.47
|
||||
ATOM 18 O STP 18 26.104 6.506 -11.714 0.00 4.41
|
||||
HEADER 0 - Pocket Score : -0.0721
|
||||
HEADER 1 - Drug Score : 0.0004
|
||||
HEADER 2 - Number of V. Vertices : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9030
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5159
|
||||
HEADER 5 - Mean B-factor : 0.4194
|
||||
HEADER 6 - Hydrophobicity Score : 9.1429
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 4.7143
|
||||
HEADER 9 - Real volume (approximation) : 164.2957
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 5.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 6
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.3750
|
||||
ATOM 1 C STP 18 19.731 -9.845 -19.131 0.00 4.43
|
||||
ATOM 2 O STP 18 19.569 -9.317 -17.533 0.00 3.79
|
||||
ATOM 3 C STP 18 19.614 -8.814 -18.207 0.00 3.99
|
||||
ATOM 4 C STP 18 20.232 -9.555 -18.715 0.00 4.37
|
||||
ATOM 5 O STP 18 19.894 -9.360 -18.454 0.00 4.30
|
||||
ATOM 6 O STP 18 19.659 -8.864 -18.207 0.00 4.03
|
||||
ATOM 7 C STP 18 22.012 -10.240 -17.683 0.00 3.97
|
||||
ATOM 8 O STP 18 19.763 -9.200 -17.763 0.00 4.01
|
||||
ATOM 9 O STP 18 19.665 -8.895 -18.122 0.00 4.01
|
||||
ATOM 10 O STP 18 19.761 -9.178 -17.610 0.00 3.96
|
||||
ATOM 11 O STP 18 19.722 -9.037 -17.573 0.00 3.88
|
||||
ATOM 12 O STP 18 20.063 -9.001 -15.994 0.00 3.53
|
||||
ATOM 13 C STP 18 21.170 -9.679 -16.504 0.00 3.47
|
||||
ATOM 14 O STP 18 20.051 -9.115 -16.218 0.00 3.59
|
||||
ATOM 15 O STP 18 20.074 -9.041 -16.005 0.00 3.55
|
||||
ATOM 16 C STP 18 19.181 -8.215 -18.208 0.00 3.57
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of alpha spheres : 21
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8400
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4526
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.5558
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2396
|
||||
HEADER 6 - Hydrophobicity Score : 29.1250
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 5.2500
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 201.6497
|
||||
HEADER 10 -Pocket volume (convex hull) : 5.4189
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 208.7422
|
||||
HEADER 10 - Pocket volume (convex hull) : 5.4189
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 2.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 3
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of V. Vertices : 21
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8400
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4526
|
||||
HEADER 5 - Mean B-factor : 0.5558
|
||||
HEADER 5 - Mean B-factor : 0.2396
|
||||
HEADER 6 - Hydrophobicity Score : 29.1250
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 5.2500
|
||||
HEADER 9 - Real volume (approximation) : 201.6497
|
||||
HEADER 9 - Real volume (approximation) : 208.7422
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 2.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 3
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.9590
|
||||
HEADER 2 - Number of alpha spheres : 106
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9041
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4571
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2063
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.0889
|
||||
HEADER 6 - Hydrophobicity Score : 21.6296
|
||||
HEADER 7 - Polarity Score : 14
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 585.2505
|
||||
HEADER 10 -Pocket volume (convex hull) : 134.8042
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 590.4016
|
||||
HEADER 10 - Pocket volume (convex hull) : 134.8042
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 38.9500
|
||||
HEADER 13 - Number of apolar alpha sphere : 40
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.9590
|
||||
HEADER 2 - Number of V. Vertices : 106
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9041
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4571
|
||||
HEADER 5 - Mean B-factor : 0.2063
|
||||
HEADER 5 - Mean B-factor : 0.0889
|
||||
HEADER 6 - Hydrophobicity Score : 21.6296
|
||||
HEADER 7 - Polarity Score : 14
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 585.2505
|
||||
HEADER 9 - Real volume (approximation) : 590.4016
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 38.9500
|
||||
HEADER 12 - Number of apolar alpha sphere : 40
|
||||
|
||||
42
tests/reference_output/1ATP_out/pockets/pocket20_atm.pdb
Normal file
42
tests/reference_output/1ATP_out/pockets/pocket20_atm.pdb
Normal file
@@ -0,0 +1,42 @@
|
||||
HEADER
|
||||
HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 20:
|
||||
HEADER 0 - Pocket Score : -0.0941
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of alpha spheres : 21
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0095
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5411
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3519
|
||||
HEADER 6 - Hydrophobicity Score : 33.3000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.6000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 269.4327
|
||||
HEADER 10 - Pocket volume (convex hull) : 11.4160
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0476
|
||||
ATOM 2927 N ASP I 24 25.770 9.592 -7.488 0.60 1.09 N 0
|
||||
ATOM 2931 CB ASP I 24 27.519 10.895 -8.641 0.00 0.00 C 0
|
||||
ATOM 2933 OD1 ASP I 24 28.705 9.961 -10.427 0.00 0.00 O 0
|
||||
ATOM 560 CE LYS E 83 27.475 12.261 -12.325 0.00 0.00 C 0
|
||||
ATOM 2928 CA ASP I 24 27.093 9.595 -7.965 0.00 0.00 C 0
|
||||
ATOM 570 NE2 GLN E 84 21.084 10.440 -9.253 0.35 5.47 N 0
|
||||
ATOM 1526 O LEU E 198 23.280 4.019 -9.415 0.52 3.21 O 0
|
||||
ATOM 2919 C HIS I 23 25.340 8.429 -7.089 0.00 0.00 C 0
|
||||
ATOM 2918 CA HIS I 23 23.968 8.408 -6.501 0.00 0.00 C 0
|
||||
ATOM 2912 O ILE I 22 22.002 6.740 -5.606 0.50 2.14 O 0
|
||||
ATOM 1536 SG CYS E 199 19.889 4.664 -10.584 0.00 0.00 S 0
|
||||
ATOM 548 O LEU E 82 23.088 12.682 -9.380 0.41 1.07 O 0
|
||||
ATOM 557 CB LYS E 83 23.916 13.115 -12.297 0.00 0.00 C 0
|
||||
ATOM 2920 O HIS I 23 26.014 7.407 -7.167 0.27 8.57 O 0
|
||||
HETATM 1515 CG2 TPO E 197 22.109 5.117 -12.962 0.00 0.00 C 0
|
||||
ATOM 556 O LYS E 83 21.390 12.223 -12.205 0.29 8.57 O 0
|
||||
ATOM 596 CE1 HIS E 87 19.137 7.871 -12.339 0.00 0.00 C 0
|
||||
ATOM 559 CD LYS E 83 26.370 13.031 -13.055 0.00 0.00 C 0
|
||||
ATOM 1527 CB LEU E 198 25.504 2.342 -10.392 0.00 0.00 C 0
|
||||
ATOM 1523 N LEU E 198 23.773 2.787 -12.142 0.00 0.00 N 0
|
||||
TER
|
||||
END
|
||||
43
tests/reference_output/1ATP_out/pockets/pocket20_vert.pqr
Normal file
43
tests/reference_output/1ATP_out/pockets/pocket20_vert.pqr
Normal file
@@ -0,0 +1,43 @@
|
||||
HEADER
|
||||
HEADER This is a pqr format file writen by the programm fpocket.
|
||||
HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 20:
|
||||
HEADER 0 - Pocket Score : -0.0941
|
||||
HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of V. Vertices : 21
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0095
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5411
|
||||
HEADER 5 - Mean B-factor : 0.3519
|
||||
HEADER 6 - Hydrophobicity Score : 33.3000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.6000
|
||||
HEADER 9 - Real volume (approximation) : 269.4327
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0476
|
||||
ATOM 1 O STP 20 25.040 9.651 -11.168 0.00 3.75
|
||||
ATOM 2 O STP 20 25.268 9.534 -10.955 0.00 3.50
|
||||
ATOM 3 O STP 20 23.290 7.625 -10.006 0.00 3.65
|
||||
ATOM 4 O STP 20 21.998 7.158 -8.997 0.00 3.42
|
||||
ATOM 5 O STP 20 21.767 7.080 -9.018 0.00 3.44
|
||||
ATOM 6 O STP 20 24.354 9.432 -11.111 0.00 3.89
|
||||
ATOM 7 O STP 20 24.924 10.086 -10.852 0.00 3.50
|
||||
ATOM 8 O STP 20 25.153 7.836 -11.282 0.00 4.23
|
||||
ATOM 9 O STP 20 24.124 8.241 -11.073 0.00 4.17
|
||||
ATOM 10 O STP 20 23.599 7.744 -10.504 0.00 3.89
|
||||
ATOM 11 O STP 20 25.034 7.815 -11.334 0.00 4.30
|
||||
ATOM 12 O STP 20 24.595 7.493 -10.910 0.00 4.00
|
||||
ATOM 13 O STP 20 24.583 8.688 -11.745 0.00 4.51
|
||||
ATOM 14 O STP 20 24.433 8.715 -11.668 0.00 4.47
|
||||
ATOM 15 O STP 20 24.019 8.832 -11.950 0.00 4.30
|
||||
ATOM 16 O STP 20 22.801 8.729 -12.139 0.00 3.77
|
||||
ATOM 17 O STP 20 22.207 7.260 -10.194 0.00 3.50
|
||||
ATOM 18 C STP 20 24.752 8.793 -13.468 0.00 4.56
|
||||
ATOM 19 O STP 20 26.139 6.551 -11.712 0.00 4.46
|
||||
ATOM 20 O STP 20 26.177 6.535 -11.779 0.00 4.47
|
||||
ATOM 21 O STP 20 26.104 6.506 -11.714 0.00 4.41
|
||||
TER
|
||||
END
|
||||
@@ -3,43 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 2:
|
||||
HEADER 0 - Pocket Score : 0.1402
|
||||
HEADER 1 - Drug Score : 0.0010
|
||||
HEADER 2 - Number of alpha spheres : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9712
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6139
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.8934
|
||||
HEADER 6 - Hydrophobicity Score : 12.1667
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Amino Acid based volume Score : 4.2500
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 262.3233
|
||||
HEADER 10 -Pocket volume (convex hull) : 7.2454
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 4.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 5
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.2632
|
||||
ATOM 309 O GLY E 52 18.223 12.904 1.426 0.00 0.00 O 0
|
||||
ATOM 330 O GLY E 55 14.729 14.598 1.098 0.00 0.00 O 0
|
||||
ATOM 304 OG1 THR E 51 15.944 14.681 4.769 0.00 0.00 O 0
|
||||
ATOM 521 NZ LYS E 78 20.649 16.599 -0.867 0.21 4.37 N 0
|
||||
ATOM 2648 CD1 ILE E 335 11.727 24.114 3.014 0.00 0.00 C 0
|
||||
ATOM 2647 CG2 ILE E 335 10.550 26.263 0.508 0.00 0.00 C 0
|
||||
ATOM 831 ND2 ASN E 115 12.293 25.406 -3.370 0.55 1.09 N 0
|
||||
ATOM 477 CG2 ILE E 73 11.117 21.494 -1.628 0.00 0.00 C 0
|
||||
ATOM 2649 N ARG E 336 13.118 27.889 0.582 0.00 0.00 N 0
|
||||
ATOM 340 NH1 ARG E 56 14.550 20.184 4.336 0.00 0.00 N 0
|
||||
ATOM 329 C GLY E 55 14.286 15.376 0.253 0.00 0.00 C 0
|
||||
ATOM 328 CA GLY E 55 14.897 15.583 -1.082 0.00 0.00 C 0
|
||||
ATOM 520 CE LYS E 78 19.997 17.773 -1.474 0.00 0.00 C 0
|
||||
ATOM 335 CB ARG E 56 13.027 17.288 2.478 0.00 0.00 C 0
|
||||
ATOM 2631 OE2 GLU E 333 16.987 19.040 5.884 0.00 0.00 O 0
|
||||
ATOM 319 O PHE E 54 17.192 16.071 -2.246 0.00 0.00 O 0
|
||||
ATOM 830 OD1 ASN E 115 14.070 24.389 -4.295 0.00 0.00 O 0
|
||||
ATOM 487 N ASP E 75 15.327 20.402 -4.473 0.00 0.00 N 0
|
||||
ATOM 491 CB ASP E 75 17.237 21.958 -3.927 0.00 0.00 C 0
|
||||
ATOM 337 CD ARG E 56 12.800 19.652 2.652 0.00 0.00 C 0
|
||||
ATOM 474 O ILE E 73 12.604 18.077 -2.062 0.72 2.14 O 0
|
||||
ATOM 331 N ARG E 56 13.263 16.163 0.423 0.00 0.00 N 0
|
||||
ATOM 336 CG ARG E 56 12.385 18.520 1.875 0.00 0.00 C 0
|
||||
HEADER 0 - Pocket Score : 0.1266
|
||||
HEADER 1 - Drug Score : 0.0057
|
||||
HEADER 2 - Number of alpha spheres : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.5428
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4022
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2726
|
||||
HEADER 6 - Hydrophobicity Score : 68.8750
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Amino Acid based volume Score : 5.2500
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 78.4534
|
||||
HEADER 10 - Pocket volume (convex hull) : 0.4010
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 17.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 18
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 1.0000
|
||||
ATOM 930 CG MET E 128 8.403 -2.687 7.280 0.00 0.00 C 0
|
||||
ATOM 926 CA MET E 128 8.115 -0.207 8.023 0.00 0.00 C 0
|
||||
ATOM 1094 OH TYR E 146 3.007 -4.773 9.128 0.69 1.07 O 0
|
||||
ATOM 1023 CZ PHE E 138 7.842 -4.944 10.972 0.00 0.00 C 0
|
||||
ATOM 954 CB HIS E 131 7.301 -0.869 12.556 0.00 0.00 C 0
|
||||
ATOM 2473 CD1 PHE E 314 1.599 -2.313 12.616 0.00 0.00 C 0
|
||||
ATOM 997 CD1 ILE E 135 6.961 -4.213 14.925 0.00 0.00 C 0
|
||||
ATOM 1325 CG1 ILE E 174 3.748 0.392 8.044 0.00 0.00 C 0
|
||||
ATOM 2475 CE1 PHE E 314 1.989 -1.013 12.939 0.00 0.00 C 0
|
||||
ATOM 1054 CE1 HIS E 142 4.019 -7.046 11.747 0.00 0.00 C 0
|
||||
ATOM 1327 CD1 ILE E 174 3.664 -0.736 7.020 0.00 0.00 C 0
|
||||
ATOM 955 CG HIS E 131 6.397 0.292 12.561 0.00 0.00 C 0
|
||||
ATOM 957 CD2 HIS E 131 6.036 1.134 11.558 0.00 0.00 C 0
|
||||
ATOM 2472 CG PHE E 314 1.571 -3.331 13.568 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,38 +4,37 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 2:
|
||||
HEADER 0 - Pocket Score : 0.1402
|
||||
HEADER 1 - Drug Score : 0.0010
|
||||
HEADER 2 - Number of V. Vertices : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9712
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6139
|
||||
HEADER 5 - Mean B-factor : 0.8934
|
||||
HEADER 6 - Hydrophobicity Score : 12.1667
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Volume Score : 4.2500
|
||||
HEADER 9 - Real volume (approximation) : 262.3233
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 4.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 5
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2632
|
||||
ATOM 1 O STP 2 17.904 16.846 2.034 0.00 4.00
|
||||
ATOM 2 C STP 2 13.212 24.010 -0.223 0.00 3.56
|
||||
ATOM 3 O STP 2 13.590 24.333 -0.124 0.00 3.66
|
||||
ATOM 4 C STP 2 16.767 18.684 1.078 0.00 4.22
|
||||
ATOM 5 C STP 2 16.715 18.704 1.057 0.00 4.20
|
||||
ATOM 6 O STP 2 17.342 17.855 1.830 0.00 4.24
|
||||
ATOM 7 O STP 2 17.041 17.846 1.980 0.00 4.08
|
||||
ATOM 8 O STP 2 16.580 19.060 0.747 0.00 4.27
|
||||
ATOM 9 O STP 2 17.635 17.024 1.403 0.00 3.80
|
||||
ATOM 10 O STP 2 17.395 17.419 1.401 0.00 3.89
|
||||
ATOM 11 C STP 2 16.900 18.376 1.091 0.00 4.07
|
||||
ATOM 12 O STP 2 17.782 16.444 1.256 0.00 3.57
|
||||
ATOM 13 O STP 2 14.632 22.244 -1.461 0.00 3.60
|
||||
ATOM 14 O STP 2 14.379 23.675 -0.187 0.00 4.18
|
||||
ATOM 15 O STP 2 14.950 20.959 -0.498 0.00 4.03
|
||||
ATOM 16 O STP 2 16.062 19.544 -0.072 0.00 4.25
|
||||
ATOM 17 O STP 2 16.188 19.842 -0.177 0.00 4.42
|
||||
ATOM 18 C STP 2 16.044 18.633 0.739 0.00 3.73
|
||||
ATOM 19 O STP 2 15.502 19.054 -0.011 0.00 3.68
|
||||
HEADER 0 - Pocket Score : 0.1266
|
||||
HEADER 1 - Drug Score : 0.0057
|
||||
HEADER 2 - Number of V. Vertices : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.5428
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4022
|
||||
HEADER 5 - Mean B-factor : 0.2726
|
||||
HEADER 6 - Hydrophobicity Score : 68.8750
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Volume Score : 5.2500
|
||||
HEADER 9 - Real volume (approximation) : 78.4534
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 17.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 18
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 1.0000
|
||||
ATOM 1 C STP 2 5.666 -2.347 9.650 0.00 3.64
|
||||
ATOM 2 C STP 2 5.663 -2.342 9.659 0.00 3.64
|
||||
ATOM 3 C STP 2 4.857 -3.237 11.687 0.00 3.51
|
||||
ATOM 4 C STP 2 4.909 -3.421 12.179 0.00 3.52
|
||||
ATOM 5 C STP 2 4.463 -1.923 10.602 0.00 3.52
|
||||
ATOM 6 C STP 2 4.751 -3.640 11.929 0.00 3.49
|
||||
ATOM 7 C STP 2 4.816 -3.657 12.202 0.00 3.51
|
||||
ATOM 8 C STP 2 5.643 -2.334 9.598 0.00 3.62
|
||||
ATOM 9 C STP 2 5.573 -2.273 9.693 0.00 3.63
|
||||
ATOM 10 C STP 2 5.625 -2.300 9.658 0.00 3.64
|
||||
ATOM 11 C STP 2 5.618 -2.250 9.664 0.00 3.62
|
||||
ATOM 12 C STP 2 4.669 -1.977 10.488 0.00 3.53
|
||||
ATOM 13 C STP 2 4.819 -1.860 10.403 0.00 3.43
|
||||
ATOM 14 C STP 2 4.472 -1.924 10.605 0.00 3.53
|
||||
ATOM 15 C STP 2 4.423 -1.750 10.637 0.00 3.43
|
||||
ATOM 16 C STP 2 4.474 -1.928 10.609 0.00 3.53
|
||||
ATOM 17 C STP 2 4.552 -2.069 10.740 0.00 3.51
|
||||
ATOM 18 C STP 2 4.780 -3.687 12.261 0.00 3.48
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,34 +3,42 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 3:
|
||||
HEADER 0 - Pocket Score : 0.1266
|
||||
HEADER 1 - Drug Score : 0.0057
|
||||
HEADER 2 - Number of alpha spheres : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.5428
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4022
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6322
|
||||
HEADER 6 - Hydrophobicity Score : 68.8750
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Amino Acid based volume Score : 5.2500
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 77.2004
|
||||
HEADER 10 -Pocket volume (convex hull) : 0.4010
|
||||
HEADER 11 - Charge Score : 2
|
||||
HEADER 12 - Local hydrophobic density Score : 17.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 18
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 1.0000
|
||||
ATOM 930 CG MET E 128 8.403 -2.687 7.280 0.00 0.00 C 0
|
||||
ATOM 926 CA MET E 128 8.115 -0.207 8.023 0.00 0.00 C 0
|
||||
ATOM 1094 OH TYR E 146 3.007 -4.773 9.128 0.69 1.07 O 0
|
||||
ATOM 1023 CZ PHE E 138 7.842 -4.944 10.972 0.00 0.00 C 0
|
||||
ATOM 954 CB HIS E 131 7.301 -0.869 12.556 0.00 0.00 C 0
|
||||
ATOM 2473 CD1 PHE E 314 1.599 -2.313 12.616 0.00 0.00 C 0
|
||||
ATOM 997 CD1 ILE E 135 6.961 -4.213 14.925 0.00 0.00 C 0
|
||||
ATOM 1325 CG1 ILE E 174 3.748 0.392 8.044 0.00 0.00 C 0
|
||||
ATOM 2475 CE1 PHE E 314 1.989 -1.013 12.939 0.00 0.00 C 0
|
||||
ATOM 1054 CE1 HIS E 142 4.019 -7.046 11.747 0.00 0.00 C 0
|
||||
ATOM 1327 CD1 ILE E 174 3.664 -0.736 7.020 0.00 0.00 C 0
|
||||
ATOM 955 CG HIS E 131 6.397 0.292 12.561 0.00 0.00 C 0
|
||||
ATOM 957 CD2 HIS E 131 6.036 1.134 11.558 0.00 0.00 C 0
|
||||
ATOM 2472 CG PHE E 314 1.571 -3.331 13.568 0.00 0.00 C 0
|
||||
HEADER 0 - Pocket Score : 0.1199
|
||||
HEADER 1 - Drug Score : 0.0012
|
||||
HEADER 2 - Number of alpha spheres : 37
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7030
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4414
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.1487
|
||||
HEADER 6 - Hydrophobicity Score : 21.3000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Amino Acid based volume Score : 5.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 245.3520
|
||||
HEADER 10 - Pocket volume (convex hull) : 9.3769
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 7.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 8
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.2162
|
||||
ATOM 2604 OH TYR E 330 13.684 10.354 9.085 0.00 0.00 O 0
|
||||
ATOM 2577 N ASP E 328 10.151 9.909 12.765 0.43 2.19 N 0
|
||||
ATOM 290 O LEU E 49 9.471 11.567 8.335 0.39 1.07 O 0
|
||||
ATOM 924 OE2 GLU E 127 11.685 6.755 6.599 0.00 0.00 O 0
|
||||
ATOM 923 OE1 GLU E 127 11.951 5.007 7.989 0.60 1.07 O 0
|
||||
ATOM 2584 OD2 ASP E 328 14.041 8.286 13.108 0.00 0.00 O 0
|
||||
ATOM 2880 CD ARG I 18 14.991 7.067 8.769 0.00 0.00 C 0
|
||||
ATOM 2582 CG ASP E 328 13.020 8.743 13.609 0.00 0.00 C 0
|
||||
ATOM 940 CD2 PHE E 129 14.226 2.625 9.854 0.00 0.00 C 0
|
||||
ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0
|
||||
ATOM 942 CE2 PHE E 129 15.500 2.729 10.413 0.00 0.00 C 0
|
||||
ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0
|
||||
ATOM 2567 CA PHE E 327 7.809 9.376 12.138 0.00 0.00 C 0
|
||||
ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0
|
||||
ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0
|
||||
ATOM 972 CB ARG E 133 14.518 -0.467 13.709 0.00 0.00 C 0
|
||||
ATOM 945 CA SER E 130 10.922 2.228 12.285 0.00 0.00 C 0
|
||||
ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0
|
||||
ATOM 921 CG GLU E 127 9.791 5.422 7.060 0.00 0.00 C 0
|
||||
ATOM 916 N GLU E 127 7.291 4.505 8.648 0.00 0.00 N 0
|
||||
ATOM 2572 CD1 PHE E 327 6.963 9.283 8.898 0.00 0.00 C 0
|
||||
ATOM 922 CD GLU E 127 11.253 5.708 7.267 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,37 +4,56 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 3:
|
||||
HEADER 0 - Pocket Score : 0.1266
|
||||
HEADER 1 - Drug Score : 0.0057
|
||||
HEADER 2 - Number of V. Vertices : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.5428
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4022
|
||||
HEADER 5 - Mean B-factor : 0.6322
|
||||
HEADER 6 - Hydrophobicity Score : 68.8750
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Volume Score : 5.2500
|
||||
HEADER 9 - Real volume (approximation) : 77.2004
|
||||
HEADER 10 - Charge Score : 2
|
||||
HEADER 11 - Local hydrophobic density Score : 17.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 18
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 1.0000
|
||||
ATOM 1 C STP 3 5.666 -2.347 9.650 0.00 3.64
|
||||
ATOM 2 C STP 3 5.663 -2.342 9.659 0.00 3.64
|
||||
ATOM 3 C STP 3 4.857 -3.237 11.687 0.00 3.51
|
||||
ATOM 4 C STP 3 4.909 -3.421 12.179 0.00 3.52
|
||||
ATOM 5 C STP 3 4.463 -1.923 10.602 0.00 3.52
|
||||
ATOM 6 C STP 3 4.751 -3.640 11.929 0.00 3.49
|
||||
ATOM 7 C STP 3 4.816 -3.657 12.202 0.00 3.51
|
||||
ATOM 8 C STP 3 5.643 -2.334 9.598 0.00 3.62
|
||||
ATOM 9 C STP 3 5.573 -2.273 9.693 0.00 3.63
|
||||
ATOM 10 C STP 3 5.625 -2.300 9.658 0.00 3.64
|
||||
ATOM 11 C STP 3 5.618 -2.250 9.664 0.00 3.62
|
||||
ATOM 12 C STP 3 4.669 -1.977 10.488 0.00 3.53
|
||||
ATOM 13 C STP 3 4.819 -1.860 10.403 0.00 3.43
|
||||
ATOM 14 C STP 3 4.472 -1.924 10.605 0.00 3.53
|
||||
ATOM 15 C STP 3 4.423 -1.750 10.637 0.00 3.43
|
||||
ATOM 16 C STP 3 4.474 -1.928 10.609 0.00 3.53
|
||||
ATOM 17 C STP 3 4.552 -2.069 10.740 0.00 3.51
|
||||
ATOM 18 C STP 3 4.780 -3.687 12.261 0.00 3.48
|
||||
HEADER 0 - Pocket Score : 0.1199
|
||||
HEADER 1 - Drug Score : 0.0012
|
||||
HEADER 2 - Number of V. Vertices : 37
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7030
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4414
|
||||
HEADER 5 - Mean B-factor : 0.1487
|
||||
HEADER 6 - Hydrophobicity Score : 21.3000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Volume Score : 5.0000
|
||||
HEADER 9 - Real volume (approximation) : 245.3520
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 7.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 8
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2162
|
||||
ATOM 1 O STP 3 10.707 8.465 9.562 0.00 3.56
|
||||
ATOM 2 O STP 3 11.897 7.600 10.387 0.00 3.53
|
||||
ATOM 3 O STP 3 11.713 7.651 10.429 0.00 3.61
|
||||
ATOM 4 O STP 3 11.722 7.673 10.440 0.00 3.59
|
||||
ATOM 5 O STP 3 11.706 7.635 10.442 0.00 3.60
|
||||
ATOM 6 O STP 3 13.057 5.577 11.209 0.00 3.45
|
||||
ATOM 7 C STP 3 13.599 4.782 12.622 0.00 3.56
|
||||
ATOM 8 O STP 3 12.926 5.521 11.298 0.00 3.49
|
||||
ATOM 9 O STP 3 11.593 6.620 11.138 0.00 3.56
|
||||
ATOM 10 O STP 3 11.150 6.837 11.229 0.00 3.58
|
||||
ATOM 11 O STP 3 11.203 6.847 11.061 0.00 3.66
|
||||
ATOM 12 O STP 3 10.100 6.854 10.639 0.00 3.72
|
||||
ATOM 13 O STP 3 10.043 6.829 10.609 0.00 3.72
|
||||
ATOM 14 O STP 3 10.008 6.832 11.002 0.00 3.55
|
||||
ATOM 15 O STP 3 9.996 6.814 10.721 0.00 3.65
|
||||
ATOM 16 O STP 3 14.136 3.921 15.176 0.00 4.64
|
||||
ATOM 17 O STP 3 13.450 4.065 15.198 0.00 4.27
|
||||
ATOM 18 O STP 3 14.349 4.009 14.805 0.00 4.61
|
||||
ATOM 19 O STP 3 13.844 4.358 14.153 0.00 4.07
|
||||
ATOM 20 C STP 3 14.400 4.002 14.664 0.00 4.57
|
||||
ATOM 21 C STP 3 13.873 4.433 13.491 0.00 3.88
|
||||
ATOM 22 C STP 3 13.578 4.355 12.749 0.00 3.43
|
||||
ATOM 23 O STP 3 9.524 6.563 10.325 0.00 3.47
|
||||
ATOM 24 C STP 3 9.327 7.050 10.077 0.00 3.46
|
||||
ATOM 25 O STP 3 10.903 8.245 9.723 0.00 3.55
|
||||
ATOM 26 O STP 3 11.424 7.798 10.169 0.00 3.58
|
||||
ATOM 27 O STP 3 10.102 6.908 10.584 0.00 3.71
|
||||
ATOM 28 O STP 3 10.425 8.337 9.557 0.00 3.58
|
||||
ATOM 29 O STP 3 10.324 8.322 9.469 0.00 3.54
|
||||
ATOM 30 O STP 3 10.351 8.314 9.560 0.00 3.59
|
||||
ATOM 31 C STP 3 10.082 7.855 9.856 0.00 3.56
|
||||
ATOM 32 C STP 3 9.763 7.428 9.952 0.00 3.52
|
||||
ATOM 33 C STP 3 9.808 6.869 10.405 0.00 3.64
|
||||
ATOM 34 O STP 3 10.016 6.824 10.586 0.00 3.71
|
||||
ATOM 35 O STP 3 9.960 6.815 10.553 0.00 3.70
|
||||
ATOM 36 O STP 3 9.895 6.462 10.350 0.00 3.45
|
||||
ATOM 37 O STP 3 9.826 6.743 10.451 0.00 3.64
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,42 +3,46 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 4:
|
||||
HEADER 0 - Pocket Score : 0.1199
|
||||
HEADER 1 - Drug Score : 0.0012
|
||||
HEADER 2 - Number of alpha spheres : 37
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7030
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4414
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3449
|
||||
HEADER 6 - Hydrophobicity Score : 21.3000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Amino Acid based volume Score : 5.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 253.0846
|
||||
HEADER 10 -Pocket volume (convex hull) : 9.3769
|
||||
HEADER 0 - Pocket Score : 0.1091
|
||||
HEADER 1 - Drug Score : 0.0011
|
||||
HEADER 2 - Number of alpha spheres : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0522
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6054
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4438
|
||||
HEADER 6 - Hydrophobicity Score : 8.8462
|
||||
HEADER 7 - Polarity Score : 8
|
||||
HEADER 8 - Amino Acid based volume Score : 4.2308
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 348.1119
|
||||
HEADER 10 - Pocket volume (convex hull) : 14.9748
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 7.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 8
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.2162
|
||||
ATOM 2604 OH TYR E 330 13.684 10.354 9.085 0.00 0.00 O 0
|
||||
ATOM 2577 N ASP E 328 10.151 9.909 12.765 0.43 2.19 N 0
|
||||
ATOM 290 O LEU E 49 9.471 11.567 8.335 0.39 1.07 O 0
|
||||
ATOM 924 OE2 GLU E 127 11.685 6.755 6.599 0.00 0.00 O 0
|
||||
ATOM 923 OE1 GLU E 127 11.951 5.007 7.989 0.60 1.07 O 0
|
||||
ATOM 2584 OD2 ASP E 328 14.041 8.286 13.108 0.00 0.00 O 0
|
||||
ATOM 2880 CD ARG I 18 14.991 7.067 8.769 0.00 0.00 C 0
|
||||
ATOM 2582 CG ASP E 328 13.020 8.743 13.609 0.00 0.00 C 0
|
||||
ATOM 940 CD2 PHE E 129 14.226 2.625 9.854 0.00 0.00 C 0
|
||||
ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0
|
||||
ATOM 942 CE2 PHE E 129 15.500 2.729 10.413 0.00 0.00 C 0
|
||||
ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0
|
||||
ATOM 2567 CA PHE E 327 7.809 9.376 12.138 0.00 0.00 C 0
|
||||
ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0
|
||||
ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0
|
||||
ATOM 972 CB ARG E 133 14.518 -0.467 13.709 0.00 0.00 C 0
|
||||
ATOM 945 CA SER E 130 10.922 2.228 12.285 0.00 0.00 C 0
|
||||
ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0
|
||||
ATOM 921 CG GLU E 127 9.791 5.422 7.060 0.00 0.00 C 0
|
||||
ATOM 916 N GLU E 127 7.291 4.505 8.648 0.00 0.00 N 0
|
||||
ATOM 2572 CD1 PHE E 327 6.963 9.283 8.898 0.00 0.00 C 0
|
||||
ATOM 922 CD GLU E 127 11.253 5.708 7.267 0.00 0.00 C 0
|
||||
HEADER 12 - Local hydrophobic density Score : 5.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 6
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.2727
|
||||
ATOM 309 O GLY E 52 18.223 12.904 1.426 0.00 0.00 O 0
|
||||
ATOM 330 O GLY E 55 14.729 14.598 1.098 0.00 0.00 O 0
|
||||
ATOM 304 OG1 THR E 51 15.944 14.681 4.769 0.00 0.00 O 0
|
||||
ATOM 521 NZ LYS E 78 20.649 16.599 -0.867 0.21 4.37 N 0
|
||||
ATOM 2648 CD1 ILE E 335 11.727 24.114 3.014 0.00 0.00 C 0
|
||||
ATOM 2647 CG2 ILE E 335 10.550 26.263 0.508 0.00 0.00 C 0
|
||||
ATOM 831 ND2 ASN E 115 12.293 25.406 -3.370 0.55 1.09 N 0
|
||||
ATOM 477 CG2 ILE E 73 11.117 21.494 -1.628 0.00 0.00 C 0
|
||||
ATOM 2649 N ARG E 336 13.118 27.889 0.582 0.00 0.00 N 0
|
||||
ATOM 340 NH1 ARG E 56 14.550 20.184 4.336 0.00 0.00 N 0
|
||||
ATOM 2635 O GLU E 334 14.331 26.131 3.608 0.51 3.21 O 0
|
||||
ATOM 2627 CB GLU E 333 15.915 22.401 5.926 0.00 0.00 C 0
|
||||
ATOM 2659 NH2 ARG E 336 17.338 26.295 4.591 0.52 3.28 N 0
|
||||
ATOM 329 C GLY E 55 14.286 15.376 0.253 0.00 0.00 C 0
|
||||
ATOM 328 CA GLY E 55 14.897 15.583 -1.082 0.00 0.00 C 0
|
||||
ATOM 520 CE LYS E 78 19.997 17.773 -1.474 0.00 0.00 C 0
|
||||
ATOM 335 CB ARG E 56 13.027 17.288 2.478 0.00 0.00 C 0
|
||||
ATOM 2631 OE2 GLU E 333 16.987 19.040 5.884 0.00 0.00 O 0
|
||||
ATOM 319 O PHE E 54 17.192 16.071 -2.246 0.00 0.00 O 0
|
||||
ATOM 830 OD1 ASN E 115 14.070 24.389 -4.295 0.00 0.00 O 0
|
||||
ATOM 487 N ASP E 75 15.327 20.402 -4.473 0.00 0.00 N 0
|
||||
ATOM 491 CB ASP E 75 17.237 21.958 -3.927 0.00 0.00 C 0
|
||||
ATOM 337 CD ARG E 56 12.800 19.652 2.652 0.00 0.00 C 0
|
||||
ATOM 474 O ILE E 73 12.604 18.077 -2.062 0.72 2.14 O 0
|
||||
ATOM 331 N ARG E 56 13.263 16.163 0.423 0.00 0.00 N 0
|
||||
ATOM 336 CG ARG E 56 12.385 18.520 1.875 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,56 +4,41 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 4:
|
||||
HEADER 0 - Pocket Score : 0.1199
|
||||
HEADER 1 - Drug Score : 0.0012
|
||||
HEADER 2 - Number of V. Vertices : 37
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7030
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4414
|
||||
HEADER 5 - Mean B-factor : 0.3449
|
||||
HEADER 6 - Hydrophobicity Score : 21.3000
|
||||
HEADER 7 - Polarity Score : 7
|
||||
HEADER 8 - Volume Score : 5.0000
|
||||
HEADER 9 - Real volume (approximation) : 253.0846
|
||||
HEADER 0 - Pocket Score : 0.1091
|
||||
HEADER 1 - Drug Score : 0.0011
|
||||
HEADER 2 - Number of V. Vertices : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0522
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6054
|
||||
HEADER 5 - Mean B-factor : 0.4438
|
||||
HEADER 6 - Hydrophobicity Score : 8.8462
|
||||
HEADER 7 - Polarity Score : 8
|
||||
HEADER 8 - Volume Score : 4.2308
|
||||
HEADER 9 - Real volume (approximation) : 348.1119
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 7.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 8
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2162
|
||||
ATOM 1 O STP 4 10.707 8.465 9.562 0.00 3.56
|
||||
ATOM 2 O STP 4 11.897 7.600 10.387 0.00 3.53
|
||||
ATOM 3 O STP 4 11.713 7.651 10.429 0.00 3.61
|
||||
ATOM 4 O STP 4 11.722 7.673 10.440 0.00 3.59
|
||||
ATOM 5 O STP 4 11.706 7.635 10.442 0.00 3.60
|
||||
ATOM 6 O STP 4 13.057 5.577 11.209 0.00 3.45
|
||||
ATOM 7 C STP 4 13.599 4.782 12.622 0.00 3.56
|
||||
ATOM 8 O STP 4 12.926 5.521 11.298 0.00 3.49
|
||||
ATOM 9 O STP 4 11.593 6.620 11.138 0.00 3.56
|
||||
ATOM 10 O STP 4 11.150 6.837 11.229 0.00 3.58
|
||||
ATOM 11 O STP 4 11.203 6.847 11.061 0.00 3.66
|
||||
ATOM 12 O STP 4 10.100 6.854 10.639 0.00 3.72
|
||||
ATOM 13 O STP 4 10.043 6.829 10.609 0.00 3.72
|
||||
ATOM 14 O STP 4 10.008 6.832 11.002 0.00 3.55
|
||||
ATOM 15 O STP 4 9.996 6.814 10.721 0.00 3.65
|
||||
ATOM 16 O STP 4 14.136 3.921 15.176 0.00 4.64
|
||||
ATOM 17 O STP 4 13.450 4.065 15.198 0.00 4.27
|
||||
ATOM 18 O STP 4 14.349 4.009 14.805 0.00 4.61
|
||||
ATOM 19 O STP 4 13.844 4.358 14.153 0.00 4.07
|
||||
ATOM 20 C STP 4 14.400 4.002 14.664 0.00 4.57
|
||||
ATOM 21 C STP 4 13.873 4.433 13.491 0.00 3.88
|
||||
ATOM 22 C STP 4 13.578 4.355 12.749 0.00 3.43
|
||||
ATOM 23 O STP 4 9.524 6.563 10.325 0.00 3.47
|
||||
ATOM 24 C STP 4 9.327 7.050 10.077 0.00 3.46
|
||||
ATOM 25 O STP 4 10.903 8.245 9.723 0.00 3.55
|
||||
ATOM 26 O STP 4 11.424 7.798 10.169 0.00 3.58
|
||||
ATOM 27 O STP 4 10.102 6.908 10.584 0.00 3.71
|
||||
ATOM 28 O STP 4 10.425 8.337 9.557 0.00 3.58
|
||||
ATOM 29 O STP 4 10.324 8.322 9.469 0.00 3.54
|
||||
ATOM 30 O STP 4 10.351 8.314 9.560 0.00 3.59
|
||||
ATOM 31 C STP 4 10.082 7.855 9.856 0.00 3.56
|
||||
ATOM 32 C STP 4 9.763 7.428 9.952 0.00 3.52
|
||||
ATOM 33 C STP 4 9.808 6.869 10.405 0.00 3.64
|
||||
ATOM 34 O STP 4 10.016 6.824 10.586 0.00 3.71
|
||||
ATOM 35 O STP 4 9.960 6.815 10.553 0.00 3.70
|
||||
ATOM 36 O STP 4 9.895 6.462 10.350 0.00 3.45
|
||||
ATOM 37 O STP 4 9.826 6.743 10.451 0.00 3.64
|
||||
HEADER 11 - Local hydrophobic density Score : 5.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 6
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2727
|
||||
ATOM 1 O STP 4 17.904 16.846 2.034 0.00 4.00
|
||||
ATOM 2 C STP 4 13.212 24.010 -0.223 0.00 3.56
|
||||
ATOM 3 O STP 4 13.590 24.333 -0.124 0.00 3.66
|
||||
ATOM 4 O STP 4 16.890 22.935 1.418 0.00 4.64
|
||||
ATOM 5 C STP 4 16.767 18.684 1.078 0.00 4.22
|
||||
ATOM 6 C STP 4 16.715 18.704 1.057 0.00 4.20
|
||||
ATOM 7 O STP 4 17.342 17.855 1.830 0.00 4.24
|
||||
ATOM 8 O STP 4 17.041 17.846 1.980 0.00 4.08
|
||||
ATOM 9 O STP 4 16.580 19.060 0.747 0.00 4.27
|
||||
ATOM 10 O STP 4 17.635 17.024 1.403 0.00 3.80
|
||||
ATOM 11 O STP 4 17.395 17.419 1.401 0.00 3.89
|
||||
ATOM 12 C STP 4 16.900 18.376 1.091 0.00 4.07
|
||||
ATOM 13 O STP 4 17.782 16.444 1.256 0.00 3.57
|
||||
ATOM 14 O STP 4 14.632 22.244 -1.461 0.00 3.60
|
||||
ATOM 15 O STP 4 14.379 23.675 -0.187 0.00 4.18
|
||||
ATOM 16 C STP 4 16.642 20.313 0.285 0.00 4.56
|
||||
ATOM 17 O STP 4 15.401 22.803 0.789 0.00 4.49
|
||||
ATOM 18 O STP 4 14.950 20.959 -0.498 0.00 4.03
|
||||
ATOM 19 O STP 4 16.062 19.544 -0.072 0.00 4.25
|
||||
ATOM 20 O STP 4 16.188 19.842 -0.177 0.00 4.42
|
||||
ATOM 21 C STP 4 16.044 18.633 0.739 0.00 3.73
|
||||
ATOM 22 O STP 4 15.502 19.054 -0.011 0.00 3.68
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of alpha spheres : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8005
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4136
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4612
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.1988
|
||||
HEADER 6 - Hydrophobicity Score : 53.5556
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Amino Acid based volume Score : 4.6667
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 192.6857
|
||||
HEADER 10 -Pocket volume (convex hull) : 3.2029
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 191.7486
|
||||
HEADER 10 - Pocket volume (convex hull) : 3.2029
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0002
|
||||
HEADER 2 - Number of V. Vertices : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8005
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4136
|
||||
HEADER 5 - Mean B-factor : 0.4612
|
||||
HEADER 5 - Mean B-factor : 0.1988
|
||||
HEADER 6 - Hydrophobicity Score : 53.5556
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Volume Score : 4.6667
|
||||
HEADER 9 - Real volume (approximation) : 192.6857
|
||||
HEADER 9 - Real volume (approximation) : 191.7486
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
|
||||
@@ -12,8 +12,8 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0000
|
||||
HEADER 6 - Hydrophobicity Score : 42.3636
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0909
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 117.3184
|
||||
HEADER 10 -Pocket volume (convex hull) : 2.2427
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 113.8652
|
||||
HEADER 10 - Pocket volume (convex hull) : 2.2427
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 4.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 5
|
||||
|
||||
@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0000
|
||||
HEADER 6 - Hydrophobicity Score : 42.3636
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 4.0909
|
||||
HEADER 9 - Real volume (approximation) : 117.3184
|
||||
HEADER 9 - Real volume (approximation) : 113.8652
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 4.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 5
|
||||
|
||||
@@ -3,47 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 7:
|
||||
HEADER 0 - Pocket Score : 0.0816
|
||||
HEADER 1 - Drug Score : 0.0045
|
||||
HEADER 2 - Number of alpha spheres : 31
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0832
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5901
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.7298
|
||||
HEADER 6 - Hydrophobicity Score : 15.7273
|
||||
HEADER 0 - Pocket Score : 0.0798
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of alpha spheres : 15
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.6298
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3583
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.0294
|
||||
HEADER 6 - Hydrophobicity Score : 19.9000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.1818
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 340.5146
|
||||
HEADER 10 -Pocket volume (convex hull) : 37.2504
|
||||
HEADER 8 - Amino Acid based volume Score : 4.2000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 111.7776
|
||||
HEADER 10 - Pocket volume (convex hull) : 2.3995
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 14.7500
|
||||
HEADER 13 - Number of apolar alpha sphere : 16
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.5161
|
||||
ATOM 2349 CA THR E 300 -2.136 -16.523 0.940 0.00 0.00 C 0
|
||||
ATOM 2348 N THR E 300 -1.897 -17.858 1.436 0.00 0.00 N 0
|
||||
ATOM 2353 OG1 THR E 300 0.238 -16.029 1.169 0.00 0.00 O 0
|
||||
ATOM 2346 OG1 THR E 299 -0.824 -19.572 4.432 0.76 3.21 O 0
|
||||
ATOM 2344 O THR E 299 -3.875 -18.070 2.502 0.36 6.43 O 0
|
||||
ATOM 2343 C THR E 299 -2.779 -18.525 2.162 0.00 0.00 C 0
|
||||
ATOM 2444 CG1 VAL E 310 -5.465 -11.342 5.087 0.00 0.00 C 0
|
||||
ATOM 2359 CB ASP E 301 -6.814 -15.392 -0.021 0.00 0.00 C 0
|
||||
ATOM 2445 CG2 VAL E 310 -6.233 -10.529 2.840 0.00 0.00 C 0
|
||||
ATOM 2355 N ASP E 301 -4.279 -15.664 0.214 0.00 0.00 N 0
|
||||
ATOM 2389 CB ALA E 304 -8.532 -12.091 0.496 0.00 0.00 C 0
|
||||
ATOM 2433 O LYS E 309 -10.006 -9.496 4.644 0.00 0.00 O 0
|
||||
ATOM 2397 CD1 ILE E 305 -2.545 -11.291 1.475 0.00 0.00 C 0
|
||||
ATOM 2454 OE2 GLU E 311 -5.008 -14.364 8.021 0.00 0.00 O 0
|
||||
ATOM 2446 N GLU E 311 -6.776 -9.898 7.187 0.00 0.00 N 0
|
||||
ATOM 2440 CA VAL E 310 -7.234 -9.583 4.872 0.00 0.00 C 0
|
||||
ATOM 1067 CD ARG E 144 2.373 -16.320 3.946 0.00 0.00 C 0
|
||||
ATOM 1070 NH1 ARG E 144 2.427 -17.435 6.611 0.00 0.00 N 0
|
||||
ATOM 1073 CA PHE E 145 1.537 -10.378 4.578 0.00 0.00 C 0
|
||||
ATOM 1076 CB PHE E 145 0.971 -9.866 5.938 0.00 0.00 C 0
|
||||
ATOM 1042 O PRO E 141 2.365 -13.029 7.548 0.65 2.14 O 0
|
||||
ATOM 1043 CB PRO E 141 2.135 -15.510 9.719 0.00 0.00 C 0
|
||||
ATOM 1066 CG ARG E 144 2.651 -14.825 3.866 0.00 0.00 C 0
|
||||
ATOM 1072 N PHE E 145 2.605 -11.335 4.829 0.00 0.00 N 0
|
||||
ATOM 1064 O ARG E 144 2.912 -11.965 2.698 0.00 0.00 O 0
|
||||
ATOM 1078 CD1 PHE E 145 -1.292 -8.937 5.214 0.00 0.00 C 0
|
||||
ATOM 2452 CD GLU E 311 -4.896 -13.238 8.497 0.00 0.00 C 0
|
||||
HEADER 12 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 2
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.1333
|
||||
ATOM 321 CG PHE E 54 17.995 12.178 -4.417 0.00 0.00 C 0
|
||||
ATOM 569 OE1 GLN E 84 18.789 10.413 -9.405 0.00 0.00 O 0
|
||||
ATOM 323 CD2 PHE E 54 17.672 10.850 -4.138 0.00 0.00 C 0
|
||||
ATOM 628 OE1 GLU E 91 11.799 11.798 -7.613 0.61 4.29 O 0
|
||||
ATOM 320 CB PHE E 54 17.100 13.280 -3.954 0.00 0.00 C 0
|
||||
ATOM 470 NZ LYS E 72 11.886 11.415 -3.274 0.62 1.09 N 0
|
||||
ATOM 1421 CA GLY E 186 12.913 8.374 -7.628 0.00 0.00 C 0
|
||||
ATOM 1407 OD1 ASP E 184 12.373 7.897 -4.139 0.00 0.00 O 0
|
||||
ATOM 603 OG1 THR E 88 14.838 14.429 -9.929 0.79 2.14 O 0
|
||||
ATOM 485 CD1 LEU E 74 13.945 15.900 -4.565 0.00 0.00 C 0
|
||||
ATOM 566 CB GLN E 84 18.752 13.052 -9.731 0.00 0.00 C 0
|
||||
ATOM 1423 O GLY E 186 14.353 8.217 -9.471 0.00 0.00 O 0
|
||||
ATOM 592 CB HIS E 87 16.234 9.885 -11.768 0.00 0.00 C 0
|
||||
ATOM 1432 CE1 PHE E 187 17.677 7.326 -7.166 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,50 +4,34 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 7:
|
||||
HEADER 0 - Pocket Score : 0.0816
|
||||
HEADER 1 - Drug Score : 0.0045
|
||||
HEADER 2 - Number of V. Vertices : 31
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0832
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5901
|
||||
HEADER 5 - Mean B-factor : 0.7298
|
||||
HEADER 6 - Hydrophobicity Score : 15.7273
|
||||
HEADER 0 - Pocket Score : 0.0798
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of V. Vertices : 15
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.6298
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.3583
|
||||
HEADER 5 - Mean B-factor : 0.0294
|
||||
HEADER 6 - Hydrophobicity Score : 19.9000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.1818
|
||||
HEADER 9 - Real volume (approximation) : 340.5146
|
||||
HEADER 8 - Volume Score : 4.2000
|
||||
HEADER 9 - Real volume (approximation) : 111.7776
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 14.7500
|
||||
HEADER 12 - Number of apolar alpha sphere : 16
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.5161
|
||||
ATOM 1 O STP 7 -1.389 -15.808 4.608 0.00 3.81
|
||||
ATOM 2 O STP 7 -1.682 -16.022 4.590 0.00 3.66
|
||||
ATOM 3 O STP 7 -1.648 -15.823 4.692 0.00 3.85
|
||||
ATOM 4 C STP 7 -5.623 -13.895 2.816 0.00 3.42
|
||||
ATOM 5 C STP 7 -7.247 -14.004 3.331 0.00 3.65
|
||||
ATOM 6 C STP 7 -8.747 -13.072 4.181 0.00 3.82
|
||||
ATOM 7 C STP 7 -3.506 -14.247 3.643 0.00 3.79
|
||||
ATOM 8 O STP 7 -3.650 -14.469 3.805 0.00 3.84
|
||||
ATOM 9 O STP 7 -5.817 -14.938 3.693 0.00 3.87
|
||||
ATOM 10 C STP 7 -2.262 -14.253 4.649 0.00 4.35
|
||||
ATOM 11 O STP 7 -8.823 -12.829 5.969 0.00 3.78
|
||||
ATOM 12 C STP 7 -8.681 -12.900 4.221 0.00 3.68
|
||||
ATOM 13 O STP 7 -1.409 -15.542 5.914 0.00 4.33
|
||||
ATOM 14 O STP 7 -1.417 -15.715 4.699 0.00 3.91
|
||||
ATOM 15 O STP 7 -1.682 -15.399 5.074 0.00 4.31
|
||||
ATOM 16 C STP 7 -1.560 -13.587 5.226 0.00 4.51
|
||||
ATOM 17 C STP 7 -1.567 -13.472 5.345 0.00 4.45
|
||||
ATOM 18 O STP 7 -1.180 -15.075 6.105 0.00 4.34
|
||||
ATOM 19 O STP 7 -1.076 -15.289 7.116 0.00 4.14
|
||||
ATOM 20 O STP 7 -1.505 -13.532 5.394 0.00 4.46
|
||||
ATOM 21 O STP 7 -0.289 -13.357 5.212 0.00 3.55
|
||||
ATOM 22 C STP 7 -0.289 -13.067 3.400 0.00 3.46
|
||||
ATOM 23 O STP 7 -1.253 -14.770 5.826 0.00 4.37
|
||||
ATOM 24 C STP 7 -1.525 -13.665 5.202 0.00 4.54
|
||||
ATOM 25 O STP 7 -1.488 -13.667 5.270 0.00 4.52
|
||||
ATOM 26 C STP 7 -1.739 -14.231 4.832 0.00 4.53
|
||||
ATOM 27 C STP 7 -1.647 -14.742 4.977 0.00 4.44
|
||||
ATOM 28 C STP 7 -1.682 -14.732 5.030 0.00 4.49
|
||||
ATOM 29 C STP 7 -1.616 -13.199 5.185 0.00 4.27
|
||||
ATOM 30 C STP 7 -1.612 -13.209 5.227 0.00 4.28
|
||||
ATOM 31 C STP 7 -1.726 -13.041 5.798 0.00 4.17
|
||||
HEADER 11 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 2
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.1333
|
||||
ATOM 1 O STP 7 15.640 11.395 -7.384 0.00 3.87
|
||||
ATOM 2 O STP 7 14.547 11.507 -5.506 0.00 3.47
|
||||
ATOM 3 C STP 7 15.133 11.716 -6.441 0.00 3.54
|
||||
ATOM 4 O STP 7 14.464 10.763 -5.571 0.00 3.51
|
||||
ATOM 5 O STP 7 14.467 10.370 -5.296 0.00 3.44
|
||||
ATOM 6 O STP 7 14.848 13.223 -6.639 0.00 3.50
|
||||
ATOM 7 O STP 7 15.418 12.203 -7.050 0.00 3.68
|
||||
ATOM 8 O STP 7 15.660 11.576 -7.445 0.00 3.87
|
||||
ATOM 9 O STP 7 16.047 11.948 -7.515 0.00 3.67
|
||||
ATOM 10 O STP 7 15.521 11.388 -7.841 0.00 3.75
|
||||
ATOM 11 O STP 7 15.570 11.317 -8.748 0.00 3.41
|
||||
ATOM 12 O STP 7 15.604 11.206 -7.376 0.00 3.86
|
||||
ATOM 13 O STP 7 15.544 11.122 -7.297 0.00 3.82
|
||||
ATOM 14 O STP 7 15.979 10.444 -7.233 0.00 3.55
|
||||
ATOM 15 C STP 7 15.792 10.270 -7.031 0.00 3.50
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,34 +3,39 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 8:
|
||||
HEADER 0 - Pocket Score : 0.0798
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of alpha spheres : 15
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.6298
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3583
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.0681
|
||||
HEADER 6 - Hydrophobicity Score : 19.9000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.2000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 110.9388
|
||||
HEADER 10 -Pocket volume (convex hull) : 2.3995
|
||||
HEADER 0 - Pocket Score : 0.0433
|
||||
HEADER 1 - Drug Score : 0.0090
|
||||
HEADER 2 - Number of alpha spheres : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7189
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4354
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2823
|
||||
HEADER 6 - Hydrophobicity Score : 61.3000
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Amino Acid based volume Score : 5.2000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 254.0818
|
||||
HEADER 10 - Pocket volume (convex hull) : 20.1196
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 2
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.1333
|
||||
ATOM 321 CG PHE E 54 17.995 12.178 -4.417 0.00 0.00 C 0
|
||||
ATOM 569 OE1 GLN E 84 18.789 10.413 -9.405 0.00 0.00 O 0
|
||||
ATOM 323 CD2 PHE E 54 17.672 10.850 -4.138 0.00 0.00 C 0
|
||||
ATOM 628 OE1 GLU E 91 11.799 11.798 -7.613 0.61 4.29 O 0
|
||||
ATOM 320 CB PHE E 54 17.100 13.280 -3.954 0.00 0.00 C 0
|
||||
ATOM 470 NZ LYS E 72 11.886 11.415 -3.274 0.62 1.09 N 0
|
||||
ATOM 1421 CA GLY E 186 12.913 8.374 -7.628 0.00 0.00 C 0
|
||||
ATOM 1407 OD1 ASP E 184 12.373 7.897 -4.139 0.00 0.00 O 0
|
||||
ATOM 603 OG1 THR E 88 14.838 14.429 -9.929 0.79 2.14 O 0
|
||||
ATOM 485 CD1 LEU E 74 13.945 15.900 -4.565 0.00 0.00 C 0
|
||||
ATOM 566 CB GLN E 84 18.752 13.052 -9.731 0.00 0.00 C 0
|
||||
ATOM 1423 O GLY E 186 14.353 8.217 -9.471 0.00 0.00 O 0
|
||||
ATOM 592 CB HIS E 87 16.234 9.885 -11.768 0.00 0.00 C 0
|
||||
ATOM 1432 CE1 PHE E 187 17.677 7.326 -7.166 0.00 0.00 C 0
|
||||
HEADER 12 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 16
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.7273
|
||||
ATOM 211 O LEU E 40 1.756 26.553 -0.763 0.56 1.07 O 0
|
||||
ATOM 216 N ASP E 41 1.737 28.499 -1.964 0.00 0.00 N 0
|
||||
ATOM 217 CA ASP E 41 0.826 29.328 -1.179 0.00 0.00 C 0
|
||||
ATOM 214 CD1 LEU E 40 6.287 27.704 -0.907 0.00 0.00 C 0
|
||||
ATOM 371 CG2 VAL E 60 2.938 21.371 3.082 0.00 0.00 C 0
|
||||
ATOM 215 CD2 LEU E 40 4.920 25.611 -0.876 0.00 0.00 C 0
|
||||
ATOM 256 CB ARG E 45 5.477 24.448 5.841 0.00 0.00 C 0
|
||||
ATOM 460 SD MET E 71 5.246 21.433 -0.548 0.00 0.00 S 0
|
||||
ATOM 252 N ARG E 45 3.004 24.807 5.734 0.36 2.19 N 0
|
||||
ATOM 355 SD MET E 58 8.463 21.425 5.189 0.00 0.00 S 0
|
||||
ATOM 356 CE MET E 58 9.807 22.030 4.159 0.00 0.00 C 0
|
||||
ATOM 210 C LEU E 40 2.136 27.238 -1.696 0.00 0.00 C 0
|
||||
ATOM 2646 CG1 ILE E 335 10.465 24.754 2.439 0.00 0.00 C 0
|
||||
ATOM 236 O PHE E 43 0.880 26.519 2.621 0.59 5.36 O 0
|
||||
ATOM 237 CB PHE E 43 0.553 23.837 1.182 0.00 0.00 C 0
|
||||
ATOM 478 CD1 ILE E 73 9.538 21.094 1.013 0.00 0.00 C 0
|
||||
ATOM 849 CE2 TYR E 117 8.106 23.530 -2.859 0.00 0.00 C 0
|
||||
ATOM 2645 CB ILE E 335 10.671 26.195 2.001 0.00 0.00 C 0
|
||||
ATOM 261 NH1 ARG E 45 9.719 25.580 5.861 0.00 0.00 N 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,34 +4,41 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 8:
|
||||
HEADER 0 - Pocket Score : 0.0798
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of V. Vertices : 15
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.6298
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.3583
|
||||
HEADER 5 - Mean B-factor : 0.0681
|
||||
HEADER 6 - Hydrophobicity Score : 19.9000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.2000
|
||||
HEADER 9 - Real volume (approximation) : 110.9388
|
||||
HEADER 0 - Pocket Score : 0.0433
|
||||
HEADER 1 - Drug Score : 0.0090
|
||||
HEADER 2 - Number of V. Vertices : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7189
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4354
|
||||
HEADER 5 - Mean B-factor : 0.2823
|
||||
HEADER 6 - Hydrophobicity Score : 61.3000
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Volume Score : 5.2000
|
||||
HEADER 9 - Real volume (approximation) : 254.0818
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 2
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.1333
|
||||
ATOM 1 O STP 8 15.640 11.395 -7.384 0.00 3.87
|
||||
ATOM 2 O STP 8 14.547 11.507 -5.506 0.00 3.47
|
||||
ATOM 3 C STP 8 15.133 11.716 -6.441 0.00 3.54
|
||||
ATOM 4 O STP 8 14.464 10.763 -5.571 0.00 3.51
|
||||
ATOM 5 O STP 8 14.467 10.370 -5.296 0.00 3.44
|
||||
ATOM 6 O STP 8 14.848 13.223 -6.639 0.00 3.50
|
||||
ATOM 7 O STP 8 15.418 12.203 -7.050 0.00 3.68
|
||||
ATOM 8 O STP 8 15.660 11.576 -7.445 0.00 3.87
|
||||
ATOM 9 O STP 8 16.047 11.948 -7.515 0.00 3.67
|
||||
ATOM 10 O STP 8 15.521 11.388 -7.841 0.00 3.75
|
||||
ATOM 11 O STP 8 15.570 11.317 -8.748 0.00 3.41
|
||||
ATOM 12 O STP 8 15.604 11.206 -7.376 0.00 3.86
|
||||
ATOM 13 O STP 8 15.544 11.122 -7.297 0.00 3.82
|
||||
ATOM 14 O STP 8 15.979 10.444 -7.233 0.00 3.55
|
||||
ATOM 15 C STP 8 15.792 10.270 -7.031 0.00 3.50
|
||||
HEADER 11 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 16
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.7273
|
||||
ATOM 1 O STP 8 3.602 29.013 1.016 0.00 3.55
|
||||
ATOM 2 C STP 8 5.556 23.790 2.238 0.00 3.66
|
||||
ATOM 3 C STP 8 4.374 24.558 2.469 0.00 3.55
|
||||
ATOM 4 C STP 8 6.248 22.839 2.662 0.00 3.65
|
||||
ATOM 5 C STP 8 6.687 23.325 2.417 0.00 3.80
|
||||
ATOM 6 O STP 8 3.605 28.995 0.988 0.00 3.53
|
||||
ATOM 7 C STP 8 6.666 23.871 2.160 0.00 3.91
|
||||
ATOM 8 C STP 8 6.778 23.571 2.298 0.00 3.87
|
||||
ATOM 9 C STP 8 6.777 25.942 2.510 0.00 3.88
|
||||
ATOM 10 O STP 8 3.851 24.675 2.332 0.00 3.51
|
||||
ATOM 11 C STP 8 3.757 24.628 2.235 0.00 3.46
|
||||
ATOM 12 O STP 8 3.932 27.786 1.618 0.00 3.45
|
||||
ATOM 13 O STP 8 4.637 26.459 2.777 0.00 3.76
|
||||
ATOM 14 C STP 8 4.889 27.180 2.881 0.00 4.07
|
||||
ATOM 15 O STP 8 3.599 29.091 1.545 0.00 3.89
|
||||
ATOM 16 C STP 8 7.492 23.806 0.509 0.00 3.43
|
||||
ATOM 17 C STP 8 7.257 23.839 1.162 0.00 3.57
|
||||
ATOM 18 C STP 8 7.637 23.976 0.562 0.00 3.48
|
||||
ATOM 19 C STP 8 6.839 23.523 2.245 0.00 3.83
|
||||
ATOM 20 C STP 8 6.757 23.101 2.378 0.00 3.69
|
||||
ATOM 21 C STP 8 6.868 27.794 3.414 0.00 4.36
|
||||
ATOM 22 C STP 8 6.830 26.126 2.605 0.00 3.89
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,39 +3,39 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 9:
|
||||
HEADER 0 - Pocket Score : 0.0433
|
||||
HEADER 1 - Drug Score : 0.0090
|
||||
HEADER 2 - Number of alpha spheres : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7189
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4354
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6548
|
||||
HEADER 6 - Hydrophobicity Score : 61.3000
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Amino Acid based volume Score : 5.2000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 257.6532
|
||||
HEADER 10 -Pocket volume (convex hull) : 20.1196
|
||||
HEADER 0 - Pocket Score : 0.0405
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 2 - Number of alpha spheres : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8663
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6124
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3315
|
||||
HEADER 6 - Hydrophobicity Score : 9.7000
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 3.5000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 265.1693
|
||||
HEADER 10 - Pocket volume (convex hull) : 12.1248
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 16
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.7273
|
||||
ATOM 211 O LEU E 40 1.756 26.553 -0.763 0.56 1.07 O 0
|
||||
ATOM 216 N ASP E 41 1.737 28.499 -1.964 0.00 0.00 N 0
|
||||
ATOM 217 CA ASP E 41 0.826 29.328 -1.179 0.00 0.00 C 0
|
||||
ATOM 214 CD1 LEU E 40 6.287 27.704 -0.907 0.00 0.00 C 0
|
||||
ATOM 371 CG2 VAL E 60 2.938 21.371 3.082 0.00 0.00 C 0
|
||||
ATOM 215 CD2 LEU E 40 4.920 25.611 -0.876 0.00 0.00 C 0
|
||||
ATOM 256 CB ARG E 45 5.477 24.448 5.841 0.00 0.00 C 0
|
||||
ATOM 460 SD MET E 71 5.246 21.433 -0.548 0.00 0.00 S 0
|
||||
ATOM 252 N ARG E 45 3.004 24.807 5.734 0.36 2.19 N 0
|
||||
ATOM 355 SD MET E 58 8.463 21.425 5.189 0.00 0.00 S 0
|
||||
ATOM 356 CE MET E 58 9.807 22.030 4.159 0.00 0.00 C 0
|
||||
ATOM 210 C LEU E 40 2.136 27.238 -1.696 0.00 0.00 C 0
|
||||
ATOM 2646 CG1 ILE E 335 10.465 24.754 2.439 0.00 0.00 C 0
|
||||
ATOM 236 O PHE E 43 0.880 26.519 2.621 0.59 5.36 O 0
|
||||
ATOM 237 CB PHE E 43 0.553 23.837 1.182 0.00 0.00 C 0
|
||||
ATOM 478 CD1 ILE E 73 9.538 21.094 1.013 0.00 0.00 C 0
|
||||
ATOM 849 CE2 TYR E 117 8.106 23.530 -2.859 0.00 0.00 C 0
|
||||
ATOM 2645 CB ILE E 335 10.671 26.195 2.001 0.00 0.00 C 0
|
||||
ATOM 261 NH1 ARG E 45 9.719 25.580 5.861 0.00 0.00 N 0
|
||||
HEADER 12 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 7
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.4375
|
||||
ATOM 434 CD2 HIS E 68 -4.370 16.956 8.208 0.00 0.00 C 0
|
||||
ATOM 418 O GLY E 66 -7.767 19.132 6.362 0.14 7.50 O 0
|
||||
ATOM 425 OD1 ASN E 67 -8.955 16.520 3.549 0.00 0.00 O 0
|
||||
ATOM 2530 CB PRO E 321 -6.517 14.426 10.771 0.00 0.00 C 0
|
||||
ATOM 427 N HIS E 68 -4.661 17.016 4.850 0.00 0.00 N 0
|
||||
ATOM 431 CB HIS E 68 -2.770 16.341 6.300 0.00 0.00 C 0
|
||||
ATOM 430 O HIS E 68 -3.452 15.333 3.304 0.00 0.00 O 0
|
||||
ATOM 420 CA ASN E 67 -6.657 18.056 4.121 0.00 0.00 C 0
|
||||
ATOM 2533 N GLY E 322 -3.195 14.519 11.020 0.00 0.00 N 0
|
||||
ATOM 891 CD2 TYR E 122 -0.618 12.346 7.159 0.00 0.00 C 0
|
||||
ATOM 2512 CZ PHE E 318 -4.685 10.281 11.468 0.00 0.00 C 0
|
||||
ATOM 2527 CA PRO E 321 -5.396 13.768 11.582 0.00 0.00 C 0
|
||||
ATOM 884 N TYR E 122 -0.887 11.623 2.511 0.00 0.00 N 0
|
||||
ATOM 887 O TYR E 122 -1.382 9.668 4.729 0.42 5.36 O 0
|
||||
ATOM 880 CG GLU E 121 -3.212 9.733 0.513 0.00 0.00 C 0
|
||||
ATOM 888 CB TYR E 122 -0.420 12.529 4.688 0.00 0.00 C 0
|
||||
ATOM 1344 NE2 GLN E 176 -5.655 7.996 8.723 0.00 0.00 N 0
|
||||
ATOM 907 CB ALA E 124 -0.748 8.672 9.338 0.00 0.00 C 0
|
||||
ATOM 2511 CE2 PHE E 318 -3.352 10.649 11.639 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,41 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 9:
|
||||
HEADER 0 - Pocket Score : 0.0433
|
||||
HEADER 1 - Drug Score : 0.0090
|
||||
HEADER 2 - Number of V. Vertices : 22
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7189
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4354
|
||||
HEADER 5 - Mean B-factor : 0.6548
|
||||
HEADER 6 - Hydrophobicity Score : 61.3000
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Volume Score : 5.2000
|
||||
HEADER 9 - Real volume (approximation) : 257.6532
|
||||
HEADER 0 - Pocket Score : 0.0405
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 2 - Number of V. Vertices : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8663
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6124
|
||||
HEADER 5 - Mean B-factor : 0.3315
|
||||
HEADER 6 - Hydrophobicity Score : 9.7000
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 3.5000
|
||||
HEADER 9 - Real volume (approximation) : 265.1693
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 15.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 16
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.7273
|
||||
ATOM 1 O STP 9 3.602 29.013 1.016 0.00 3.55
|
||||
ATOM 2 C STP 9 5.556 23.790 2.238 0.00 3.66
|
||||
ATOM 3 C STP 9 4.374 24.558 2.469 0.00 3.55
|
||||
ATOM 4 C STP 9 6.248 22.839 2.662 0.00 3.65
|
||||
ATOM 5 C STP 9 6.687 23.325 2.417 0.00 3.80
|
||||
ATOM 6 O STP 9 3.605 28.995 0.988 0.00 3.53
|
||||
ATOM 7 C STP 9 6.666 23.871 2.160 0.00 3.91
|
||||
ATOM 8 C STP 9 6.778 23.571 2.298 0.00 3.87
|
||||
ATOM 9 C STP 9 6.777 25.942 2.510 0.00 3.88
|
||||
ATOM 10 O STP 9 3.851 24.675 2.332 0.00 3.51
|
||||
ATOM 11 C STP 9 3.757 24.628 2.235 0.00 3.46
|
||||
ATOM 12 O STP 9 3.932 27.786 1.618 0.00 3.45
|
||||
ATOM 13 O STP 9 4.637 26.459 2.777 0.00 3.76
|
||||
ATOM 14 C STP 9 4.889 27.180 2.881 0.00 4.07
|
||||
ATOM 15 O STP 9 3.599 29.091 1.545 0.00 3.89
|
||||
ATOM 16 C STP 9 7.492 23.806 0.509 0.00 3.43
|
||||
ATOM 17 C STP 9 7.257 23.839 1.162 0.00 3.57
|
||||
ATOM 18 C STP 9 7.637 23.976 0.562 0.00 3.48
|
||||
ATOM 19 C STP 9 6.839 23.523 2.245 0.00 3.83
|
||||
ATOM 20 C STP 9 6.757 23.101 2.378 0.00 3.69
|
||||
ATOM 21 C STP 9 6.868 27.794 3.414 0.00 4.36
|
||||
ATOM 22 C STP 9 6.830 26.126 2.605 0.00 3.89
|
||||
HEADER 11 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 7
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.4375
|
||||
ATOM 1 O STP 9 -7.764 15.242 7.103 0.00 3.96
|
||||
ATOM 2 C STP 9 -5.783 13.019 6.568 0.00 4.49
|
||||
ATOM 3 O STP 9 -5.788 12.752 6.449 0.00 4.69
|
||||
ATOM 4 O STP 9 -7.309 14.474 6.726 0.00 4.12
|
||||
ATOM 5 O STP 9 -7.432 15.466 6.755 0.00 3.70
|
||||
ATOM 6 O STP 9 -7.395 15.658 6.560 0.00 3.50
|
||||
ATOM 7 C STP 9 -4.485 12.252 8.033 0.00 3.97
|
||||
ATOM 8 C STP 9 -4.567 13.020 7.587 0.00 3.99
|
||||
ATOM 9 C STP 9 -4.565 12.978 7.571 0.00 4.02
|
||||
ATOM 10 O STP 9 -4.654 11.597 3.673 0.00 3.94
|
||||
ATOM 11 O STP 9 -3.791 12.064 4.278 0.00 3.43
|
||||
ATOM 12 O STP 9 -4.242 12.235 5.610 0.00 3.94
|
||||
ATOM 13 O STP 9 -3.273 10.191 7.558 0.00 3.44
|
||||
ATOM 14 C STP 9 -4.073 12.143 8.369 0.00 3.67
|
||||
ATOM 15 C STP 9 -3.693 10.881 8.123 0.00 3.54
|
||||
ATOM 16 C STP 9 -3.402 10.565 8.181 0.00 3.46
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -5,7 +5,7 @@ Pocket 1 :
|
||||
Total SASA : 319.981
|
||||
Polar SASA : 172.651
|
||||
Apolar SASA : 147.331
|
||||
Volume : 5091.737
|
||||
Volume : 4956.883
|
||||
Mean local hydrophobic density : 13.444
|
||||
Mean alpha sphere radius : 4.302
|
||||
Mean alp. sph. solvent access : 0.583
|
||||
|
||||
@@ -15,7 +15,7 @@ Information about the pocket 1:
|
||||
6 - Hydrophobicity Score : 16.8148
|
||||
7 - Polarity Score : 16
|
||||
8 - Amino Acid based volume Score : 3.8889
|
||||
9 - Pocket volume (Monte Carlo) : 5091.7368
|
||||
9 - Pocket volume (Monte Carlo) : 4956.8828
|
||||
10 -Pocket volume (convex hull) : 10904.4561
|
||||
11 - Charge Score : 6
|
||||
12 - Local hydrophobic density Score : 13.4444
|
||||
|
||||
@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0000
|
||||
HEADER 6 - Hydrophobicity Score : 16.8148
|
||||
HEADER 7 - Polarity Score : 16
|
||||
HEADER 8 - Volume Score : 3.8889
|
||||
HEADER 9 - Real volume (approximation) : 5091.7368
|
||||
HEADER 9 - Real volume (approximation) : 4956.8828
|
||||
HEADER 10 - Charge Score : 6
|
||||
HEADER 11 - Local hydrophobic density Score : 13.4444
|
||||
HEADER 12 - Number of apolar alpha sphere : 54
|
||||
|
||||
@@ -5,7 +5,7 @@ Pocket 1 :
|
||||
Total SASA : 214.924
|
||||
Polar SASA : 111.068
|
||||
Apolar SASA : 103.856
|
||||
Volume : 1437.686
|
||||
Volume : 1455.507
|
||||
Mean local hydrophobic density : 53.083
|
||||
Mean alpha sphere radius : 3.977
|
||||
Mean alp. sph. solvent access : 0.451
|
||||
@@ -17,7 +17,7 @@ Pocket 1 :
|
||||
Proportion of polar atoms: 36.905
|
||||
Alpha sphere density : 8.233
|
||||
Cent. of mass - Alpha Sphere max dist: 21.512
|
||||
Flexibility : 0.227
|
||||
Flexibility : 0.136
|
||||
|
||||
Pocket 2 :
|
||||
Score : 0.122
|
||||
@@ -26,7 +26,7 @@ Pocket 2 :
|
||||
Total SASA : 94.066
|
||||
Polar SASA : 68.706
|
||||
Apolar SASA : 25.360
|
||||
Volume : 425.424
|
||||
Volume : 419.048
|
||||
Mean local hydrophobic density : 2.000
|
||||
Mean alpha sphere radius : 4.011
|
||||
Mean alp. sph. solvent access : 0.544
|
||||
@@ -38,16 +38,37 @@ Pocket 2 :
|
||||
Proportion of polar atoms: 52.174
|
||||
Alpha sphere density : 4.862
|
||||
Cent. of mass - Alpha Sphere max dist: 10.651
|
||||
Flexibility : 0.601
|
||||
Flexibility : 0.361
|
||||
|
||||
Pocket 3 :
|
||||
Score : 0.087
|
||||
Druggability Score : 0.116
|
||||
Number of Alpha Spheres : 70
|
||||
Total SASA : 228.410
|
||||
Polar SASA : 71.181
|
||||
Apolar SASA : 157.229
|
||||
Volume : 748.955
|
||||
Mean local hydrophobic density : 27.481
|
||||
Mean alpha sphere radius : 3.929
|
||||
Mean alp. sph. solvent access : 0.530
|
||||
Apolar alpha sphere proportion : 0.771
|
||||
Hydrophobicity score: 20.933
|
||||
Volume score: 4.400
|
||||
Polarity score: 10
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 34.043
|
||||
Alpha sphere density : 8.104
|
||||
Cent. of mass - Alpha Sphere max dist: 21.409
|
||||
Flexibility : 0.484
|
||||
|
||||
Pocket 4 :
|
||||
Score : 0.050
|
||||
Druggability Score : 0.014
|
||||
Number of Alpha Spheres : 31
|
||||
Total SASA : 124.126
|
||||
Polar SASA : 31.139
|
||||
Apolar SASA : 92.987
|
||||
Volume : 438.371
|
||||
Volume : 434.580
|
||||
Mean local hydrophobic density : 19.455
|
||||
Mean alpha sphere radius : 3.914
|
||||
Mean alp. sph. solvent access : 0.605
|
||||
@@ -59,16 +80,16 @@ Pocket 3 :
|
||||
Proportion of polar atoms: 34.483
|
||||
Alpha sphere density : 5.097
|
||||
Cent. of mass - Alpha Sphere max dist: 11.542
|
||||
Flexibility : 0.285
|
||||
Flexibility : 0.171
|
||||
|
||||
Pocket 4 :
|
||||
Pocket 5 :
|
||||
Score : 0.042
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 19
|
||||
Total SASA : 75.497
|
||||
Polar SASA : 24.776
|
||||
Apolar SASA : 50.720
|
||||
Volume : 275.129
|
||||
Volume : 275.331
|
||||
Mean local hydrophobic density : 3.000
|
||||
Mean alpha sphere radius : 3.801
|
||||
Mean alp. sph. solvent access : 0.490
|
||||
@@ -80,37 +101,37 @@ Pocket 4 :
|
||||
Proportion of polar atoms: 35.294
|
||||
Alpha sphere density : 3.508
|
||||
Cent. of mass - Alpha Sphere max dist: 6.460
|
||||
Flexibility : 0.230
|
||||
|
||||
Pocket 5 :
|
||||
Score : -0.012
|
||||
Druggability Score : 0.011
|
||||
Number of Alpha Spheres : 28
|
||||
Total SASA : 92.394
|
||||
Polar SASA : 25.737
|
||||
Apolar SASA : 66.657
|
||||
Volume : 314.367
|
||||
Mean local hydrophobic density : 23.000
|
||||
Mean alpha sphere radius : 3.858
|
||||
Mean alp. sph. solvent access : 0.522
|
||||
Apolar alpha sphere proportion : 0.857
|
||||
Hydrophobicity score: -4.429
|
||||
Volume score: 4.571
|
||||
Polarity score: 6
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 38.095
|
||||
Alpha sphere density : 3.282
|
||||
Cent. of mass - Alpha Sphere max dist: 7.261
|
||||
Flexibility : 0.748
|
||||
Flexibility : 0.138
|
||||
|
||||
Pocket 6 :
|
||||
Score : -0.014
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 17
|
||||
Total SASA : 61.760
|
||||
Polar SASA : 27.946
|
||||
Apolar SASA : 33.814
|
||||
Volume : 243.448
|
||||
Mean local hydrophobic density : 3.000
|
||||
Mean alpha sphere radius : 3.892
|
||||
Mean alp. sph. solvent access : 0.675
|
||||
Apolar alpha sphere proportion : 0.235
|
||||
Hydrophobicity score: -22.500
|
||||
Volume score: 5.500
|
||||
Polarity score: 4
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 44.444
|
||||
Alpha sphere density : 2.373
|
||||
Cent. of mass - Alpha Sphere max dist: 5.520
|
||||
Flexibility : 0.383
|
||||
|
||||
Pocket 7 :
|
||||
Score : -0.021
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 16
|
||||
Total SASA : 82.319
|
||||
Polar SASA : 70.242
|
||||
Apolar SASA : 12.076
|
||||
Volume : 256.757
|
||||
Volume : 252.088
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.889
|
||||
Mean alp. sph. solvent access : 0.547
|
||||
@@ -122,70 +143,49 @@ Pocket 6 :
|
||||
Proportion of polar atoms: 71.429
|
||||
Alpha sphere density : 3.223
|
||||
Cent. of mass - Alpha Sphere max dist: 7.463
|
||||
Flexibility : 0.620
|
||||
Flexibility : 0.372
|
||||
|
||||
Pocket 7 :
|
||||
Score : -0.034
|
||||
Pocket 8 :
|
||||
Score : -0.038
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 15
|
||||
Total SASA : 76.174
|
||||
Number of Alpha Spheres : 18
|
||||
Total SASA : 82.035
|
||||
Polar SASA : 20.446
|
||||
Apolar SASA : 61.589
|
||||
Volume : 284.503
|
||||
Mean local hydrophobic density : 7.556
|
||||
Mean alpha sphere radius : 3.942
|
||||
Mean alp. sph. solvent access : 0.485
|
||||
Apolar alpha sphere proportion : 0.500
|
||||
Hydrophobicity score: 14.875
|
||||
Volume score: 4.750
|
||||
Polarity score: 4
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 41.176
|
||||
Alpha sphere density : 2.949
|
||||
Cent. of mass - Alpha Sphere max dist: 8.135
|
||||
Flexibility : 0.511
|
||||
|
||||
Pocket 9 :
|
||||
Score : -0.042
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 17
|
||||
Total SASA : 78.589
|
||||
Polar SASA : 20.623
|
||||
Apolar SASA : 55.551
|
||||
Volume : 262.364
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 3.728
|
||||
Mean alp. sph. solvent access : 0.402
|
||||
Apolar alpha sphere proportion : 0.400
|
||||
Apolar SASA : 57.966
|
||||
Volume : 259.304
|
||||
Mean local hydrophobic density : 6.000
|
||||
Mean alpha sphere radius : 3.716
|
||||
Mean alp. sph. solvent access : 0.420
|
||||
Apolar alpha sphere proportion : 0.412
|
||||
Hydrophobicity score: 7.714
|
||||
Volume score: 4.000
|
||||
Polarity score: 4
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 37.500
|
||||
Alpha sphere density : 2.882
|
||||
Alpha sphere density : 2.817
|
||||
Cent. of mass - Alpha Sphere max dist: 6.933
|
||||
Flexibility : 0.716
|
||||
|
||||
Pocket 8 :
|
||||
Score : -0.039
|
||||
Druggability Score : 0.009
|
||||
Number of Alpha Spheres : 25
|
||||
Total SASA : 97.119
|
||||
Polar SASA : 15.000
|
||||
Apolar SASA : 82.119
|
||||
Volume : 292.064
|
||||
Mean local hydrophobic density : 18.500
|
||||
Mean alpha sphere radius : 4.046
|
||||
Mean alp. sph. solvent access : 0.563
|
||||
Apolar alpha sphere proportion : 0.800
|
||||
Hydrophobicity score: 46.556
|
||||
Volume score: 4.333
|
||||
Polarity score: 4
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 25.000
|
||||
Alpha sphere density : 3.371
|
||||
Cent. of mass - Alpha Sphere max dist: 8.654
|
||||
Flexibility : 0.688
|
||||
|
||||
Pocket 9 :
|
||||
Score : -0.060
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 17
|
||||
Total SASA : 85.530
|
||||
Polar SASA : 40.848
|
||||
Apolar SASA : 44.682
|
||||
Volume : 280.765
|
||||
Mean local hydrophobic density : 6.000
|
||||
Mean alpha sphere radius : 3.890
|
||||
Mean alp. sph. solvent access : 0.593
|
||||
Apolar alpha sphere proportion : 0.412
|
||||
Hydrophobicity score: -11.375
|
||||
Volume score: 3.375
|
||||
Polarity score: 4
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 2.895
|
||||
Cent. of mass - Alpha Sphere max dist: 6.688
|
||||
Flexibility : 0.637
|
||||
Flexibility : 0.430
|
||||
|
||||
Pocket 10 :
|
||||
Score : -0.063
|
||||
@@ -194,7 +194,7 @@ Pocket 10 :
|
||||
Total SASA : 66.665
|
||||
Polar SASA : 36.474
|
||||
Apolar SASA : 30.191
|
||||
Volume : 188.758
|
||||
Volume : 190.262
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.982
|
||||
Mean alp. sph. solvent access : 0.596
|
||||
@@ -206,16 +206,37 @@ Pocket 10 :
|
||||
Proportion of polar atoms: 57.143
|
||||
Alpha sphere density : 1.979
|
||||
Cent. of mass - Alpha Sphere max dist: 4.058
|
||||
Flexibility : 0.138
|
||||
Flexibility : 0.083
|
||||
|
||||
Pocket 11 :
|
||||
Score : -0.071
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 19
|
||||
Total SASA : 92.504
|
||||
Polar SASA : 42.991
|
||||
Apolar SASA : 49.513
|
||||
Volume : 327.288
|
||||
Mean local hydrophobic density : 6.000
|
||||
Mean alpha sphere radius : 3.953
|
||||
Mean alp. sph. solvent access : 0.584
|
||||
Apolar alpha sphere proportion : 0.368
|
||||
Hydrophobicity score: -8.667
|
||||
Volume score: 3.333
|
||||
Polarity score: 5
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 52.941
|
||||
Alpha sphere density : 2.982
|
||||
Cent. of mass - Alpha Sphere max dist: 7.474
|
||||
Flexibility : 0.404
|
||||
|
||||
Pocket 12 :
|
||||
Score : -0.085
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 24
|
||||
Total SASA : 104.600
|
||||
Polar SASA : 55.087
|
||||
Apolar SASA : 49.513
|
||||
Volume : 314.715
|
||||
Volume : 318.522
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.941
|
||||
Mean alp. sph. solvent access : 0.631
|
||||
@@ -227,26 +248,26 @@ Pocket 11 :
|
||||
Proportion of polar atoms: 60.870
|
||||
Alpha sphere density : 3.147
|
||||
Cent. of mass - Alpha Sphere max dist: 7.973
|
||||
Flexibility : 0.419
|
||||
Flexibility : 0.252
|
||||
|
||||
Pocket 12 :
|
||||
Score : -0.094
|
||||
Pocket 13 :
|
||||
Score : -0.096
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 17
|
||||
Number of Alpha Spheres : 19
|
||||
Total SASA : 93.149
|
||||
Polar SASA : 56.920
|
||||
Apolar SASA : 36.229
|
||||
Volume : 258.996
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.969
|
||||
Mean alp. sph. solvent access : 0.469
|
||||
Apolar alpha sphere proportion : 0.059
|
||||
Volume : 255.791
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 3.951
|
||||
Mean alp. sph. solvent access : 0.497
|
||||
Apolar alpha sphere proportion : 0.105
|
||||
Hydrophobicity score: 17.125
|
||||
Volume score: 4.375
|
||||
Polarity score: 4
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 46.667
|
||||
Alpha sphere density : 2.873
|
||||
Alpha sphere density : 2.780
|
||||
Cent. of mass - Alpha Sphere max dist: 7.632
|
||||
Flexibility : 0.681
|
||||
Flexibility : 0.409
|
||||
|
||||
|
||||
@@ -1,7 +1,7 @@
|
||||
ATOM 1 N GLU A 16 6.484 28.442 39.441 0.00 0.00 N 0
|
||||
ATOM 2 CA GLU A 16 7.718 28.546 38.611 0.00 0.00 C 0
|
||||
ATOM 3 C GLU A 16 7.625 27.706 37.277 0.00 0.00 C 0
|
||||
ATOM 4 O GLU A 16 7.333 26.478 37.304 0.32 2.14 O 0
|
||||
ATOM 4 O GLU A 16 7.333 26.478 37.304 0.27 3.21 O 0
|
||||
ATOM 5 CB GLU A 16 8.951 28.140 39.474 0.00 0.00 C 0
|
||||
ATOM 6 CG GLU A 16 9.355 26.647 39.367 0.00 0.00 C 0
|
||||
ATOM 7 CD GLU A 16 10.138 26.088 40.562 0.00 0.00 C 0
|
||||
@@ -10,7 +10,7 @@ ATOM 9 OE2 GLU A 16 9.875 24.900 40.943 0.00 0.00 O 0
|
||||
ATOM 10 N VAL A 17 7.856 28.355 36.137 0.65 4.37 N 0
|
||||
ATOM 11 CA VAL A 17 8.110 27.634 34.889 0.00 0.00 C 0
|
||||
ATOM 12 C VAL A 17 9.523 27.050 34.954 0.00 0.00 C 0
|
||||
ATOM 13 O VAL A 17 10.499 27.794 35.209 0.00 0.00 O 0
|
||||
ATOM 13 O VAL A 17 10.499 27.794 35.209 0.46 9.64 O 0
|
||||
ATOM 14 CB VAL A 17 7.967 28.556 33.636 0.00 0.00 C 0
|
||||
ATOM 15 CG1 VAL A 17 8.234 27.763 32.310 0.00 0.00 C 0
|
||||
ATOM 16 CG2 VAL A 17 6.598 29.245 33.609 0.00 0.00 C 0
|
||||
@@ -553,7 +553,7 @@ ATOM 552 CB LYS A 84 -9.155 30.393 11.757 0.00 0.00 C 0
|
||||
ATOM 553 CG LYS A 84 -9.184 29.350 10.611 0.00 0.00 C 0
|
||||
ATOM 554 CD LYS A 84 -10.564 29.203 9.966 0.00 0.00 C 0
|
||||
ATOM 555 CE LYS A 84 -10.617 28.047 8.968 0.00 0.00 C 0
|
||||
ATOM 556 NZ LYS A 84 -10.127 28.466 7.603 0.37 5.47 N 0
|
||||
ATOM 556 NZ LYS A 84 -10.127 28.466 7.603 0.00 5.47 N 0
|
||||
ATOM 557 N GLN A 85 -8.405 31.761 14.594 0.00 0.00 N 0
|
||||
ATOM 558 CA GLN A 85 -8.030 32.999 15.250 0.00 0.00 C 0
|
||||
ATOM 559 C GLN A 85 -6.741 32.870 16.076 0.00 0.00 C 0
|
||||
@@ -580,8 +580,8 @@ ATOM 579 CG ARG A 87 -2.439 29.588 12.535 0.00 0.00 C 0
|
||||
ATOM 580 CD ARG A 87 -1.024 29.781 12.216 0.00 0.00 C 0
|
||||
ATOM 581 NE ARG A 87 -0.749 31.111 11.680 0.24 2.19 N 0
|
||||
ATOM 582 CZ ARG A 87 0.454 31.713 11.756 0.00 0.00 C 0
|
||||
ATOM 583 NH1 ARG A 87 1.503 31.117 12.350 0.41 2.19 N 0
|
||||
ATOM 584 NH2 ARG A 87 0.614 32.921 11.229 0.09 5.47 N 0
|
||||
ATOM 583 NH1 ARG A 87 1.503 31.117 12.350 0.00 0.00 N 0
|
||||
ATOM 584 NH2 ARG A 87 0.614 32.921 11.229 0.09 7.66 N 0
|
||||
ATOM 585 N THR A 88 -4.532 27.404 15.850 0.00 0.00 N 0
|
||||
ATOM 586 CA THR A 88 -4.198 26.208 16.584 0.00 0.00 C 0
|
||||
ATOM 587 C THR A 88 -5.071 25.080 16.134 0.00 0.00 C 0
|
||||
@@ -763,7 +763,7 @@ ATOM 762 NZ LYS A 112 21.607 8.008 25.890 0.00 0.00 N 0
|
||||
ATOM 763 N SER A 113 15.789 5.150 22.428 0.44 1.09 N 0
|
||||
ATOM 764 CA SER A 113 16.055 4.025 21.526 0.00 0.00 C 0
|
||||
ATOM 765 C SER A 113 15.215 4.001 20.212 0.00 0.00 C 0
|
||||
ATOM 766 O SER A 113 15.737 3.621 19.139 0.39 1.07 O 0
|
||||
ATOM 766 O SER A 113 15.737 3.621 19.139 0.73 1.07 O 0
|
||||
ATOM 767 CB SER A 113 15.982 2.688 22.265 0.00 0.00 C 0
|
||||
ATOM 768 OG SER A 113 14.665 2.361 22.677 0.00 0.00 O 0
|
||||
ATOM 769 N GLY A 114 13.930 4.387 20.291 0.41 2.19 N 0
|
||||
@@ -805,7 +805,7 @@ ATOM 804 CZ PHE A 118 11.073 9.173 11.107 0.00 0.00 C 0
|
||||
ATOM 805 N MET A 119 16.183 6.823 13.145 0.00 0.00 N 0
|
||||
ATOM 806 CA MET A 119 17.225 7.512 12.401 0.00 0.00 C 0
|
||||
ATOM 807 C MET A 119 18.017 6.580 11.507 0.00 0.00 C 0
|
||||
ATOM 808 O MET A 119 18.239 6.888 10.339 0.59 1.07 O 0
|
||||
ATOM 808 O MET A 119 18.239 6.888 10.339 0.60 1.07 O 0
|
||||
ATOM 809 CB MET A 119 18.047 8.438 13.304 0.00 0.00 C 0
|
||||
ATOM 810 CG MET A 119 17.406 9.804 13.159 0.00 0.00 C 0
|
||||
ATOM 811 SD MET A 119 17.851 11.068 14.259 0.00 0.00 S 0
|
||||
@@ -813,11 +813,11 @@ ATOM 812 CE MET A 119 18.896 12.204 13.031 0.00 0.00 C 0
|
||||
ATOM 813 N GLU A 120 18.338 5.404 12.039 0.00 0.00 N 0
|
||||
ATOM 814 CA GLU A 120 18.941 4.316 11.259 0.00 0.00 C 0
|
||||
ATOM 815 C GLU A 120 18.115 3.858 10.068 0.00 0.00 C 0
|
||||
ATOM 816 O GLU A 120 18.674 3.618 8.994 0.58 3.21 O 0
|
||||
ATOM 816 O GLU A 120 18.674 3.618 8.994 0.53 5.36 O 0
|
||||
ATOM 817 CB GLU A 120 19.237 3.104 12.146 0.00 0.00 C 0
|
||||
ATOM 818 CG GLU A 120 20.403 3.337 13.075 0.00 0.00 C 0
|
||||
ATOM 819 CD GLU A 120 20.806 2.092 13.835 0.00 0.00 C 0
|
||||
ATOM 820 OE1 GLU A 120 19.956 1.164 14.024 0.56 9.64 O 0
|
||||
ATOM 820 OE1 GLU A 120 19.956 1.164 14.024 0.00 0.00 O 0
|
||||
ATOM 821 OE2 GLU A 120 21.989 2.052 14.246 0.00 0.00 O 0
|
||||
ATOM 822 N ALA A 121 16.806 3.683 10.268 0.00 0.00 N 0
|
||||
ATOM 823 CA ALA A 121 15.901 3.220 9.202 0.00 0.00 C 0
|
||||
@@ -839,7 +839,7 @@ ATOM 838 O GLN A 123 19.704 3.496 6.666 0.00 0.00 O 0
|
||||
ATOM 839 CB GLN A 123 20.591 6.207 6.709 0.00 0.00 C 0
|
||||
ATOM 840 CG GLN A 123 20.411 7.331 7.673 0.00 0.00 C 0
|
||||
ATOM 841 CD GLN A 123 21.740 7.846 8.175 0.00 0.00 C 0
|
||||
ATOM 842 OE1 GLN A 123 22.317 7.267 9.116 0.00 0.00 O 0
|
||||
ATOM 842 OE1 GLN A 123 22.317 7.267 9.116 0.48 8.57 O 0
|
||||
ATOM 843 NE2 GLN A 123 22.244 8.929 7.550 0.00 0.00 N 0
|
||||
ATOM 844 N ALA A 124 18.627 3.896 4.740 0.00 0.00 N 0
|
||||
ATOM 845 CA ALA A 124 18.224 2.536 4.426 0.00 0.00 C 0
|
||||
@@ -1205,7 +1205,7 @@ ATOM 1204 CG2 THR A 171 9.908 26.194 29.049 0.00 0.00 C 0
|
||||
ATOM 1205 N VAL A 172 8.206 22.828 31.540 0.00 0.00 N 0
|
||||
ATOM 1206 CA VAL A 172 7.108 22.253 32.321 0.00 0.00 C 0
|
||||
ATOM 1207 C VAL A 172 6.724 23.222 33.485 0.00 0.00 C 0
|
||||
ATOM 1208 O VAL A 172 7.596 23.750 34.183 0.62 1.07 O 0
|
||||
ATOM 1208 O VAL A 172 7.596 23.750 34.183 0.76 1.07 O 0
|
||||
ATOM 1209 CB VAL A 172 7.529 20.864 32.925 0.00 0.00 C 0
|
||||
ATOM 1210 CG1 VAL A 172 6.460 20.343 33.886 0.00 0.00 C 0
|
||||
ATOM 1211 CG2 VAL A 172 7.852 19.835 31.806 0.00 0.00 C 0
|
||||
@@ -1220,17 +1220,17 @@ ATOM 1219 NE ARG A 173 2.147 27.127 31.807 0.63 6.56 N 0
|
||||
ATOM 1220 CZ ARG A 173 0.805 27.006 31.932 0.00 0.00 C 0
|
||||
ATOM 1221 NH1 ARG A 173 0.238 26.926 33.135 0.44 2.19 N 0
|
||||
ATOM 1222 NH2 ARG A 173 0.041 26.956 30.843 0.53 4.37 N 0
|
||||
ATOM 1223 N THR A 174 3.248 23.560 36.507 0.56 1.09 N 0
|
||||
ATOM 1223 N THR A 174 3.248 23.560 36.507 0.00 0.00 N 0
|
||||
ATOM 1224 CA THR A 174 1.898 23.154 36.879 0.00 0.00 C 0
|
||||
ATOM 1225 C THR A 174 0.864 24.110 36.206 0.00 0.00 C 0
|
||||
ATOM 1226 O THR A 174 1.042 25.347 36.169 0.63 4.29 O 0
|
||||
ATOM 1227 CB THR A 174 1.701 23.100 38.398 0.00 0.00 C 0
|
||||
ATOM 1228 OG1 THR A 174 1.757 24.429 38.888 0.35 8.57 O 0
|
||||
ATOM 1228 OG1 THR A 174 1.757 24.429 38.888 0.61 8.57 O 0
|
||||
ATOM 1229 CG2 THR A 174 2.847 22.388 39.106 0.00 0.00 C 0
|
||||
ATOM 1230 N ASP A 175 -0.195 23.529 35.643 0.00 0.00 N 0
|
||||
ATOM 1231 CA ASP A 175 -1.191 24.317 34.919 0.00 0.00 C 0
|
||||
ATOM 1232 C ASP A 175 -2.283 24.776 35.893 0.00 0.00 C 0
|
||||
ATOM 1233 O ASP A 175 -2.967 23.964 36.554 0.34 7.50 O 0
|
||||
ATOM 1233 O ASP A 175 -2.967 23.964 36.554 0.52 6.43 O 0
|
||||
ATOM 1234 CB ASP A 175 -1.776 23.521 33.748 0.00 0.00 C 0
|
||||
ATOM 1235 CG ASP A 175 -2.626 24.378 32.797 0.00 0.00 C 0
|
||||
ATOM 1236 OD1 ASP A 175 -2.222 25.511 32.451 0.50 2.14 O 0
|
||||
@@ -1238,18 +1238,18 @@ ATOM 1237 OD2 ASP A 175 -3.713 23.987 32.328 0.00 0.00 O 0
|
||||
ATOM 1238 N THR A 176 -2.425 26.091 35.987 0.00 0.00 N 0
|
||||
ATOM 1239 CA THR A 176 -3.520 26.665 36.759 0.00 0.00 C 0
|
||||
ATOM 1240 C THR A 176 -4.727 27.064 35.861 0.00 0.00 C 0
|
||||
ATOM 1241 O THR A 176 -5.738 27.556 36.386 0.00 0.00 O 0
|
||||
ATOM 1241 O THR A 176 -5.738 27.556 36.386 0.54 9.64 O 0
|
||||
ATOM 1242 CB THR A 176 -3.032 27.850 37.667 0.00 0.00 C 0
|
||||
ATOM 1243 OG1 THR A 176 -2.494 28.900 36.846 0.31 7.50 O 0
|
||||
ATOM 1244 CG2 THR A 176 -1.862 27.427 38.592 0.00 0.00 C 0
|
||||
ATOM 1245 N GLY A 177 -4.628 26.837 34.541 0.28 1.09 N 0
|
||||
ATOM 1246 CA GLY A 177 -5.755 26.984 33.627 0.00 0.00 C 0
|
||||
ATOM 1247 C GLY A 177 -6.997 26.168 34.002 0.00 0.00 C 0
|
||||
ATOM 1248 O GLY A 177 -7.087 25.609 35.109 0.40 4.29 O 0
|
||||
ATOM 1248 O GLY A 177 -7.087 25.609 35.109 0.58 3.21 O 0
|
||||
ATOM 1249 N GLU A 178 -7.967 26.111 33.085 0.00 0.00 N 0
|
||||
ATOM 1250 CA GLU A 178 -9.157 25.265 33.255 0.00 0.00 C 0
|
||||
ATOM 1251 C GLU A 178 -8.771 23.873 33.873 0.00 0.00 C 0
|
||||
ATOM 1252 O GLU A 178 -7.954 23.140 33.285 0.64 2.14 O 0
|
||||
ATOM 1252 O GLU A 178 -7.954 23.140 33.285 0.66 2.14 O 0
|
||||
ATOM 1253 CB GLU A 178 -9.877 25.079 31.919 0.00 0.00 C 0
|
||||
ATOM 1254 CG GLU A 178 -11.190 24.323 32.022 0.00 0.00 C 0
|
||||
ATOM 1255 CD GLU A 178 -12.297 25.159 32.633 0.00 0.00 C 0
|
||||
@@ -1424,7 +1424,7 @@ ATOM 1423 O GLU A 199 -10.133 21.257 7.662 0.00 0.00 O 0
|
||||
ATOM 1424 CB GLU A 199 -9.608 23.763 5.933 0.00 0.00 C 0
|
||||
ATOM 1425 CG GLU A 199 -9.537 25.154 5.323 0.00 0.00 C 0
|
||||
ATOM 1426 CD GLU A 199 -8.730 25.094 4.024 0.00 0.00 C 0
|
||||
ATOM 1427 OE1 GLU A 199 -9.058 24.242 3.117 0.35 5.36 O 0
|
||||
ATOM 1427 OE1 GLU A 199 -9.058 24.242 3.117 0.00 0.00 O 0
|
||||
ATOM 1428 OE2 GLU A 199 -7.732 25.865 3.915 0.00 0.00 O 0
|
||||
ATOM 1429 N GLU A 200 -12.069 22.448 7.649 0.00 0.00 N 0
|
||||
ATOM 1430 CA GLU A 200 -12.880 21.303 8.052 0.00 0.00 C 0
|
||||
@@ -1631,7 +1631,7 @@ ATOM 1631 O GLU A 223 -17.365 27.664 12.274 0.00 0.00 O 0
|
||||
ATOM 1632 CB GLU A 223 -14.450 27.765 13.143 0.00 0.00 C 0
|
||||
ATOM 1633 CG GLU A 223 -13.156 27.273 13.733 0.00 0.00 C 0
|
||||
ATOM 1634 CD GLU A 223 -12.051 28.292 13.569 0.00 0.00 C 0
|
||||
ATOM 1635 OE1 GLU A 223 -12.191 29.432 14.068 0.69 6.43 O 0
|
||||
ATOM 1635 OE1 GLU A 223 -12.191 29.432 14.068 0.68 7.50 O 0
|
||||
ATOM 1636 OE2 GLU A 223 -11.062 27.934 12.915 0.00 0.00 O 0
|
||||
ATOM 1637 N LYS A 224 -17.505 28.648 14.271 0.00 0.00 N 0
|
||||
ATOM 1638 CA LYS A 224 -16.885 29.440 15.328 0.00 0.00 C 0
|
||||
@@ -1645,55 +1645,55 @@ ATOM 1645 NZ LYS A 224 -17.737 32.741 10.567 0.00 0.00 N 0
|
||||
HETATM 1 APOL STP C 1 7.785 6.838 24.439 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 1 5.774 9.979 23.751 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 1 4.349 9.667 23.812 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 1 -1.508 10.969 24.938 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 1 6.817 8.930 24.068 0.00 0.00 Ve
|
||||
HETATM 2203 POL STP C 1 -1.508 10.969 24.938 0.00 0.00 Ve
|
||||
HETATM 2695 POL STP C 1 6.817 8.930 24.068 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 1 5.854 9.885 23.690 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 1 4.623 9.304 23.580 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 1 7.615 6.878 24.306 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 1 7.083 7.215 24.474 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 1 3.114 6.284 29.706 0.00 0.00 Ve
|
||||
HETATM 2695 POL STP C 1 4.623 9.304 23.580 0.00 0.00 Ve
|
||||
HETATM 2695 POL STP C 1 7.615 6.878 24.306 0.00 0.00 Ve
|
||||
HETATM 2695 POL STP C 1 7.083 7.215 24.474 0.00 0.00 Ve
|
||||
HETATM 2721 POL STP C 1 3.114 6.284 29.706 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 1 6.727 6.176 30.320 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 1 6.590 4.208 31.665 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 1 4.754 4.946 29.971 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 1 13.912 14.330 27.259 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 1 16.020 12.287 30.152 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 1 16.084 11.656 30.325 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 1 8.887 11.600 24.709 0.00 0.00 Ve
|
||||
HETATM 2721 POL STP C 1 6.590 4.208 31.665 0.00 0.00 Ve
|
||||
HETATM 2723 POL STP C 1 4.754 4.946 29.971 0.00 0.00 Ve
|
||||
HETATM 2738 POL STP C 1 13.912 14.330 27.259 0.00 0.00 Ve
|
||||
HETATM 2738 POL STP C 1 16.020 12.287 30.152 0.00 0.00 Ve
|
||||
HETATM 2738 POL STP C 1 16.084 11.656 30.325 0.00 0.00 Ve
|
||||
HETATM 2790 POL STP C 1 8.887 11.600 24.709 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 1 -0.732 13.051 21.091 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 1 -0.386 13.047 21.225 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 1 -1.558 11.234 24.081 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 1 -1.802 11.344 23.665 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 1 -1.699 12.544 22.872 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 1 -1.739 12.698 22.218 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 1 -1.975 11.852 23.036 0.00 0.00 Ve
|
||||
HETATM 2839 POL STP C 1 -1.558 11.234 24.081 0.00 0.00 Ve
|
||||
HETATM 2841 POL STP C 1 -1.802 11.344 23.665 0.00 0.00 Ve
|
||||
HETATM 3007 POL STP C 1 -1.699 12.544 22.872 0.00 0.00 Ve
|
||||
HETATM 3007 POL STP C 1 -1.739 12.698 22.218 0.00 0.00 Ve
|
||||
HETATM 3007 POL STP C 1 -1.975 11.852 23.036 0.00 0.00 Ve
|
||||
HETATM 25 APOL STP C 1 0.563 12.588 23.454 0.00 0.00 Ve
|
||||
HETATM 26 APOL STP C 1 -0.950 10.812 25.145 0.00 0.00 Ve
|
||||
HETATM 3783 POL STP C 1 -0.950 10.812 25.145 0.00 0.00 Ve
|
||||
HETATM 27 APOL STP C 1 0.277 13.297 21.360 0.00 0.00 Ve
|
||||
HETATM 28 APOL STP C 1 0.736 12.678 23.430 0.00 0.00 Ve
|
||||
HETATM 29 APOL STP C 1 0.753 6.534 22.979 0.00 0.00 Ve
|
||||
HETATM 30 APOL STP C 1 0.730 6.506 22.916 0.00 0.00 Ve
|
||||
HETATM 31 APOL STP C 1 1.477 7.589 24.040 0.00 0.00 Ve
|
||||
HETATM 32 APOL STP C 1 0.889 7.396 23.257 0.00 0.00 Ve
|
||||
HETATM 3822 POL STP C 1 0.753 6.534 22.979 0.00 0.00 Ve
|
||||
HETATM 3822 POL STP C 1 0.730 6.506 22.916 0.00 0.00 Ve
|
||||
HETATM 3822 POL STP C 1 1.477 7.589 24.040 0.00 0.00 Ve
|
||||
HETATM 3822 POL STP C 1 0.889 7.396 23.257 0.00 0.00 Ve
|
||||
HETATM 33 APOL STP C 1 11.631 14.628 26.606 0.00 0.00 Ve
|
||||
HETATM 34 APOL STP C 1 12.945 13.969 25.376 0.00 0.00 Ve
|
||||
HETATM 35 APOL STP C 1 13.913 14.874 26.698 0.00 0.00 Ve
|
||||
HETATM 36 APOL STP C 1 13.708 14.441 26.773 0.00 0.00 Ve
|
||||
HETATM 37 APOL STP C 1 13.827 14.182 26.170 0.00 0.00 Ve
|
||||
HETATM 4283 POL STP C 1 13.827 14.182 26.170 0.00 0.00 Ve
|
||||
HETATM 38 APOL STP C 1 13.822 14.141 26.067 0.00 0.00 Ve
|
||||
HETATM 39 APOL STP C 1 13.857 14.157 26.064 0.00 0.00 Ve
|
||||
HETATM 4283 POL STP C 1 13.857 14.157 26.064 0.00 0.00 Ve
|
||||
HETATM 40 APOL STP C 1 7.381 10.470 21.326 0.00 0.00 Ve
|
||||
HETATM 41 APOL STP C 1 7.972 11.066 23.806 0.00 0.00 Ve
|
||||
HETATM 42 APOL STP C 1 8.295 11.024 23.750 0.00 0.00 Ve
|
||||
HETATM 43 APOL STP C 1 7.478 10.337 23.282 0.00 0.00 Ve
|
||||
HETATM 44 APOL STP C 1 7.280 10.418 23.358 0.00 0.00 Ve
|
||||
HETATM 4872 POL STP C 1 7.972 11.066 23.806 0.00 0.00 Ve
|
||||
HETATM 4872 POL STP C 1 8.295 11.024 23.750 0.00 0.00 Ve
|
||||
HETATM 4872 POL STP C 1 7.478 10.337 23.282 0.00 0.00 Ve
|
||||
HETATM 4872 POL STP C 1 7.280 10.418 23.358 0.00 0.00 Ve
|
||||
HETATM 45 APOL STP C 1 7.156 10.473 23.341 0.00 0.00 Ve
|
||||
HETATM 46 APOL STP C 1 8.724 6.926 23.719 0.00 0.00 Ve
|
||||
HETATM 47 APOL STP C 1 16.251 10.521 30.258 0.00 0.00 Ve
|
||||
HETATM 48 APOL STP C 1 16.016 10.444 30.032 0.00 0.00 Ve
|
||||
HETATM 49 APOL STP C 1 16.674 10.615 30.805 0.00 0.00 Ve
|
||||
HETATM 50 APOL STP C 1 16.395 8.912 33.152 0.00 0.00 Ve
|
||||
HETATM 51 APOL STP C 1 15.810 9.633 32.174 0.00 0.00 Ve
|
||||
HETATM 52 APOL STP C 1 17.109 10.453 31.017 0.00 0.00 Ve
|
||||
HETATM 4886 POL STP C 1 8.724 6.926 23.719 0.00 0.00 Ve
|
||||
HETATM 5071 POL STP C 1 16.251 10.521 30.258 0.00 0.00 Ve
|
||||
HETATM 5071 POL STP C 1 16.016 10.444 30.032 0.00 0.00 Ve
|
||||
HETATM 5071 POL STP C 1 16.674 10.615 30.805 0.00 0.00 Ve
|
||||
HETATM 5071 POL STP C 1 16.395 8.912 33.152 0.00 0.00 Ve
|
||||
HETATM 5071 POL STP C 1 15.810 9.633 32.174 0.00 0.00 Ve
|
||||
HETATM 5072 POL STP C 1 17.109 10.453 31.017 0.00 0.00 Ve
|
||||
HETATM 53 APOL STP C 1 1.424 11.066 24.202 0.00 0.00 Ve
|
||||
HETATM 54 APOL STP C 1 2.034 9.777 24.491 0.00 0.00 Ve
|
||||
HETATM 55 APOL STP C 1 3.535 10.777 24.109 0.00 0.00 Ve
|
||||
@@ -1705,31 +1705,31 @@ HETATM 60 APOL STP C 1 1.463 14.193 23.946 0.00 0.00 Ve
|
||||
HETATM 61 APOL STP C 1 3.864 14.031 24.821 0.00 0.00 Ve
|
||||
HETATM 62 APOL STP C 1 0.172 12.525 23.583 0.00 0.00 Ve
|
||||
HETATM 63 APOL STP C 1 -1.579 12.507 23.063 0.00 0.00 Ve
|
||||
HETATM 64 APOL STP C 1 -1.912 11.626 24.998 0.00 0.00 Ve
|
||||
HETATM 65 APOL STP C 1 -0.989 11.052 24.874 0.00 0.00 Ve
|
||||
HETATM 5253 POL STP C 1 -1.912 11.626 24.998 0.00 0.00 Ve
|
||||
HETATM 5253 POL STP C 1 -0.989 11.052 24.874 0.00 0.00 Ve
|
||||
HETATM 66 APOL STP C 1 -0.879 11.128 24.694 0.00 0.00 Ve
|
||||
HETATM 67 APOL STP C 1 -1.354 11.116 24.781 0.00 0.00 Ve
|
||||
HETATM 68 APOL STP C 1 -1.288 11.285 24.407 0.00 0.00 Ve
|
||||
HETATM 69 APOL STP C 1 -1.482 10.096 27.670 0.00 0.00 Ve
|
||||
HETATM 70 APOL STP C 1 1.783 6.931 28.759 0.00 0.00 Ve
|
||||
HETATM 71 APOL STP C 1 1.714 6.908 28.614 0.00 0.00 Ve
|
||||
HETATM 72 APOL STP C 1 15.581 12.421 30.019 0.00 0.00 Ve
|
||||
HETATM 73 APOL STP C 1 15.750 12.621 30.007 0.00 0.00 Ve
|
||||
HETATM 74 APOL STP C 1 16.662 14.424 30.372 0.00 0.00 Ve
|
||||
HETATM 75 APOL STP C 1 14.219 12.652 28.837 0.00 0.00 Ve
|
||||
HETATM 76 APOL STP C 1 14.087 14.330 27.578 0.00 0.00 Ve
|
||||
HETATM 77 APOL STP C 1 14.631 14.244 28.046 0.00 0.00 Ve
|
||||
HETATM 78 APOL STP C 1 13.939 14.281 27.501 0.00 0.00 Ve
|
||||
HETATM 79 APOL STP C 1 14.756 14.840 28.269 0.00 0.00 Ve
|
||||
HETATM 80 APOL STP C 1 15.299 14.577 28.703 0.00 0.00 Ve
|
||||
HETATM 81 APOL STP C 1 16.054 10.122 29.656 0.00 0.00 Ve
|
||||
HETATM 82 APOL STP C 1 16.456 9.802 29.471 0.00 0.00 Ve
|
||||
HETATM 5253 POL STP C 1 -1.354 11.116 24.781 0.00 0.00 Ve
|
||||
HETATM 5253 POL STP C 1 -1.288 11.285 24.407 0.00 0.00 Ve
|
||||
HETATM 5731 POL STP C 1 -1.482 10.096 27.670 0.00 0.00 Ve
|
||||
HETATM 5734 POL STP C 1 1.783 6.931 28.759 0.00 0.00 Ve
|
||||
HETATM 5734 POL STP C 1 1.714 6.908 28.614 0.00 0.00 Ve
|
||||
HETATM 6139 POL STP C 1 15.581 12.421 30.019 0.00 0.00 Ve
|
||||
HETATM 6139 POL STP C 1 15.750 12.621 30.007 0.00 0.00 Ve
|
||||
HETATM 6139 POL STP C 1 16.662 14.424 30.372 0.00 0.00 Ve
|
||||
HETATM 6140 POL STP C 1 14.219 12.652 28.837 0.00 0.00 Ve
|
||||
HETATM 6141 POL STP C 1 14.087 14.330 27.578 0.00 0.00 Ve
|
||||
HETATM 6141 POL STP C 1 14.631 14.244 28.046 0.00 0.00 Ve
|
||||
HETATM 6141 POL STP C 1 13.939 14.281 27.501 0.00 0.00 Ve
|
||||
HETATM 6145 POL STP C 1 14.756 14.840 28.269 0.00 0.00 Ve
|
||||
HETATM 6145 POL STP C 1 15.299 14.577 28.703 0.00 0.00 Ve
|
||||
HETATM 6388 POL STP C 1 16.054 10.122 29.656 0.00 0.00 Ve
|
||||
HETATM 6390 POL STP C 1 16.456 9.802 29.471 0.00 0.00 Ve
|
||||
HETATM 83 APOL STP C 1 16.445 9.833 29.519 0.00 0.00 Ve
|
||||
HETATM 84 APOL STP C 1 16.465 9.812 29.510 0.00 0.00 Ve
|
||||
HETATM 85 APOL STP C 1 1.618 7.073 28.344 0.00 0.00 Ve
|
||||
HETATM 86 APOL STP C 1 -0.008 8.421 27.485 0.00 0.00 Ve
|
||||
HETATM 87 APOL STP C 1 1.812 7.179 28.734 0.00 0.00 Ve
|
||||
HETATM 88 APOL STP C 1 -1.242 10.098 27.540 0.00 0.00 Ve
|
||||
HETATM 6500 POL STP C 1 1.812 7.179 28.734 0.00 0.00 Ve
|
||||
HETATM 6500 POL STP C 1 -1.242 10.098 27.540 0.00 0.00 Ve
|
||||
HETATM 89 APOL STP C 1 -0.795 10.331 26.577 0.00 0.00 Ve
|
||||
HETATM 90 APOL STP C 1 -0.351 10.061 26.183 0.00 0.00 Ve
|
||||
HETATM 91 APOL STP C 1 5.216 14.534 25.639 0.00 0.00 Ve
|
||||
@@ -1760,263 +1760,321 @@ HETATM 115 APOL STP C 1 1.551 14.776 24.130 0.00 0.00 Ve
|
||||
HETATM 116 APOL STP C 1 1.848 14.707 24.298 0.00 0.00 Ve
|
||||
HETATM 117 APOL STP C 1 4.926 15.350 25.662 0.00 0.00 Ve
|
||||
HETATM 118 APOL STP C 1 6.620 14.280 27.401 0.00 0.00 Ve
|
||||
HETATM 119 APOL STP C 1 10.896 15.156 26.541 0.00 0.00 Ve
|
||||
HETATM 120 APOL STP C 1 10.721 14.194 26.674 0.00 0.00 Ve
|
||||
HETATM 121 APOL STP C 1 11.490 13.931 27.857 0.00 0.00 Ve
|
||||
HETATM 122 APOL STP C 1 11.366 14.623 26.733 0.00 0.00 Ve
|
||||
HETATM 123 APOL STP C 1 9.184 13.635 26.450 0.00 0.00 Ve
|
||||
HETATM 124 APOL STP C 1 11.789 14.458 27.414 0.00 0.00 Ve
|
||||
HETATM 125 APOL STP C 1 11.772 14.543 27.511 0.00 0.00 Ve
|
||||
HETATM 126 APOL STP C 1 10.363 15.394 26.388 0.00 0.00 Ve
|
||||
HETATM 127 APOL STP C 1 10.557 15.655 26.584 0.00 0.00 Ve
|
||||
HETATM 128 APOL STP C 1 6.897 14.234 25.492 0.00 0.00 Ve
|
||||
HETATM 129 APOL STP C 1 7.349 14.139 25.864 0.00 0.00 Ve
|
||||
HETATM 130 APOL STP C 1 7.403 14.166 26.142 0.00 0.00 Ve
|
||||
HETATM 131 APOL STP C 1 7.664 14.151 26.041 0.00 0.00 Ve
|
||||
HETATM 132 APOL STP C 1 6.658 14.520 26.744 0.00 0.00 Ve
|
||||
HETATM10334 POL STP C 1 10.896 15.156 26.541 0.00 0.00 Ve
|
||||
HETATM10334 POL STP C 1 10.721 14.194 26.674 0.00 0.00 Ve
|
||||
HETATM10334 POL STP C 1 11.490 13.931 27.857 0.00 0.00 Ve
|
||||
HETATM10336 POL STP C 1 11.366 14.623 26.733 0.00 0.00 Ve
|
||||
HETATM10336 POL STP C 1 9.184 13.635 26.450 0.00 0.00 Ve
|
||||
HETATM10337 POL STP C 1 11.789 14.458 27.414 0.00 0.00 Ve
|
||||
HETATM10337 POL STP C 1 11.772 14.543 27.511 0.00 0.00 Ve
|
||||
HETATM10657 POL STP C 1 10.363 15.394 26.388 0.00 0.00 Ve
|
||||
HETATM10658 POL STP C 1 10.557 15.655 26.584 0.00 0.00 Ve
|
||||
HETATM10659 POL STP C 1 6.897 14.234 25.492 0.00 0.00 Ve
|
||||
HETATM10659 POL STP C 1 7.349 14.139 25.864 0.00 0.00 Ve
|
||||
HETATM10659 POL STP C 1 7.403 14.166 26.142 0.00 0.00 Ve
|
||||
HETATM10659 POL STP C 1 7.664 14.151 26.041 0.00 0.00 Ve
|
||||
HETATM10659 POL STP C 1 6.658 14.520 26.744 0.00 0.00 Ve
|
||||
HETATM 133 APOL STP C 1 5.424 15.941 26.511 0.00 0.00 Ve
|
||||
HETATM 134 APOL STP C 1 5.487 15.835 26.436 0.00 0.00 Ve
|
||||
HETATM 135 APOL STP C 1 7.227 14.775 25.129 0.00 0.00 Ve
|
||||
HETATM 136 APOL STP C 1 7.217 14.760 25.143 0.00 0.00 Ve
|
||||
HETATM 137 APOL STP C 1 7.249 14.785 25.136 0.00 0.00 Ve
|
||||
HETATM11169 POL STP C 1 7.217 14.760 25.143 0.00 0.00 Ve
|
||||
HETATM11169 POL STP C 1 7.249 14.785 25.136 0.00 0.00 Ve
|
||||
HETATM 138 APOL STP C 1 5.482 15.772 26.370 0.00 0.00 Ve
|
||||
HETATM 139 APOL STP C 1 5.091 15.244 25.653 0.00 0.00 Ve
|
||||
HETATM 140 APOL STP C 1 5.067 15.273 25.656 0.00 0.00 Ve
|
||||
HETATM 141 APOL STP C 1 5.814 14.647 25.758 0.00 0.00 Ve
|
||||
HETATM 142 APOL STP C 1 5.861 14.632 25.749 0.00 0.00 Ve
|
||||
HETATM 143 APOL STP C 1 5.829 14.647 25.770 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 2 -3.991 5.938 38.283 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 2 -3.568 5.524 37.917 0.00 0.00 Ve
|
||||
HETATM 2141 POL STP C 2 -3.991 5.938 38.283 0.00 0.00 Ve
|
||||
HETATM 2690 POL STP C 2 -3.568 5.524 37.917 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 2 -3.931 5.923 38.105 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 2 -4.180 5.886 37.623 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 2 -4.420 5.879 37.503 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 2 -4.377 6.059 37.115 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 2 -7.842 6.647 41.105 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 2 -7.652 7.448 41.790 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 2 -4.666 6.404 35.706 0.00 0.00 Ve
|
||||
HETATM 2692 POL STP C 2 -4.420 5.879 37.503 0.00 0.00 Ve
|
||||
HETATM 2692 POL STP C 2 -4.377 6.059 37.115 0.00 0.00 Ve
|
||||
HETATM 2692 POL STP C 2 -7.842 6.647 41.105 0.00 0.00 Ve
|
||||
HETATM 2692 POL STP C 2 -7.652 7.448 41.790 0.00 0.00 Ve
|
||||
HETATM 3550 POL STP C 2 -4.666 6.404 35.706 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 2 -5.556 6.104 39.988 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 2 -6.919 6.642 41.684 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 2 -6.980 6.668 41.645 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 2 -6.526 5.836 41.929 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 2 -6.378 5.700 41.831 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 2 -7.822 6.625 41.102 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 2 -7.825 7.749 41.660 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 2 -8.100 8.674 42.098 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 2 -8.659 9.530 41.927 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 2 -8.737 12.631 40.804 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 2 -11.049 12.429 41.049 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 2 -11.267 12.028 41.036 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 2 -10.890 12.386 41.380 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 2 -9.951 10.626 40.848 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 2 -10.041 9.901 40.431 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 3 -13.394 8.035 11.699 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 3 -13.866 8.149 12.756 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 3 -13.235 6.985 13.878 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 3 -13.396 13.376 12.554 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 3 -14.773 7.681 13.727 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 3 -14.552 8.323 12.854 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 3 -14.690 7.717 13.852 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 3 -13.947 10.342 9.126 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 3 -12.889 8.488 9.768 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 3 -14.059 10.991 9.026 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 3 -12.850 13.648 12.578 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 3 -12.635 13.830 12.726 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 3 -15.321 12.050 6.421 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 3 -15.149 12.299 5.990 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 3 -14.138 13.128 4.148 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 3 -13.842 12.966 4.202 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 3 -14.202 12.998 4.431 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 3 -15.071 12.945 11.123 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 3 -15.181 12.284 7.101 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 3 -14.069 13.525 10.889 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 3 -14.486 12.345 9.698 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 3 -15.581 11.691 7.702 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 3 -13.744 12.589 9.720 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 3 -13.903 13.601 10.918 0.00 0.00 Ve
|
||||
HETATM 25 APOL STP C 3 -13.004 13.765 11.916 0.00 0.00 Ve
|
||||
HETATM 26 APOL STP C 3 -12.804 14.399 11.014 0.00 0.00 Ve
|
||||
HETATM 27 APOL STP C 3 -14.691 7.701 13.857 0.00 0.00 Ve
|
||||
HETATM 28 APOL STP C 3 -14.353 7.367 13.918 0.00 0.00 Ve
|
||||
HETATM 29 APOL STP C 3 -14.766 7.663 13.746 0.00 0.00 Ve
|
||||
HETATM 30 APOL STP C 3 -13.822 14.302 10.714 0.00 0.00 Ve
|
||||
HETATM 31 APOL STP C 3 -12.793 14.411 11.014 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 4 16.547 23.639 13.890 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 4 16.092 23.630 14.033 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 4 15.859 23.404 14.170 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 4 15.557 23.398 14.576 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 4 16.011 22.871 13.482 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 4 15.928 23.207 13.765 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 4 17.691 22.245 18.072 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 4 19.529 21.954 18.755 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 4 15.011 22.229 15.825 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 4 15.135 20.552 18.741 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 4 19.253 21.725 18.788 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 4 17.650 21.048 18.652 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 4 16.195 21.162 18.168 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 4 15.398 20.983 17.666 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 4 15.138 20.557 18.735 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 4 16.943 21.983 17.981 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 4 15.182 22.714 15.737 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 4 15.741 24.064 14.855 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 4 15.109 20.220 19.179 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 5 20.605 6.618 21.102 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 5 19.082 9.114 16.906 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 5 19.211 8.868 16.477 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 5 19.141 9.065 16.855 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 5 20.411 8.950 16.497 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 5 21.278 7.286 15.271 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 5 21.737 8.273 15.966 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 5 19.545 9.253 17.348 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 5 19.605 9.305 17.253 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 5 19.361 9.202 17.087 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 5 21.005 6.678 13.902 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 5 21.887 7.048 14.721 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 5 21.576 8.462 17.094 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 5 21.237 8.164 17.688 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 5 19.823 9.314 17.205 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 5 19.842 9.288 17.195 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 5 19.813 9.293 17.207 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 5 23.114 7.517 18.754 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 5 23.216 7.267 19.612 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 5 21.455 7.159 19.578 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 5 19.601 8.988 17.728 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 5 20.637 6.657 21.076 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 5 21.991 6.742 21.095 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 5 20.614 6.661 21.080 0.00 0.00 Ve
|
||||
HETATM 25 APOL STP C 5 20.578 6.679 21.067 0.00 0.00 Ve
|
||||
HETATM 26 APOL STP C 5 20.573 6.576 21.121 0.00 0.00 Ve
|
||||
HETATM 27 APOL STP C 5 19.279 10.317 17.326 0.00 0.00 Ve
|
||||
HETATM 28 APOL STP C 5 19.218 10.275 17.340 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 6 0.606 30.613 17.291 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 6 0.349 29.933 16.102 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 6 0.398 29.825 16.006 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 6 0.310 30.058 15.886 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 6 -2.704 33.369 14.954 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 6 0.267 30.094 15.812 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 6 0.297 30.167 15.803 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 6 -1.603 34.311 14.914 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 6 -1.370 34.089 14.976 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 6 0.328 30.306 15.653 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 6 0.297 30.561 15.738 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 6 -0.300 32.461 15.359 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 6 -1.581 33.922 14.529 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 6 -2.185 34.279 14.137 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 6 -3.286 34.022 12.999 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 6 -3.344 34.741 12.491 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 7 -6.625 24.421 30.057 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 7 -5.799 26.309 29.404 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 7 -8.308 22.685 29.725 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 7 -7.037 21.813 30.245 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 7 -10.258 22.548 28.497 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 7 -9.562 22.615 29.037 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 7 -7.102 21.786 30.244 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 7 -8.874 22.184 29.811 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 7 -9.225 22.114 29.661 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 7 -6.839 21.824 30.201 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 7 -6.761 22.668 29.984 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 7 -6.848 22.141 30.159 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 7 -6.421 23.405 30.062 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 7 -5.071 24.416 29.230 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 7 -4.870 26.897 28.843 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 8 18.480 10.647 8.623 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 8 18.473 10.489 8.873 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 8 18.698 10.488 9.792 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 8 14.943 10.866 4.541 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 8 14.875 10.843 4.459 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 8 14.864 10.355 4.722 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 8 17.917 10.225 9.354 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 8 14.939 11.399 5.926 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 8 16.088 11.832 6.354 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 8 17.345 11.079 8.062 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 8 14.302 11.614 6.290 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 8 14.169 11.576 6.426 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 8 13.282 11.035 4.472 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 8 13.297 11.009 4.410 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 8 13.187 11.021 4.702 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 8 12.553 11.402 3.811 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 8 12.615 11.331 3.695 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 8 16.085 11.834 6.357 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 8 15.342 12.249 7.345 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 8 14.506 12.196 7.034 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 8 14.353 12.486 7.796 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 8 13.277 10.973 4.430 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 8 13.182 11.064 3.370 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 8 13.287 11.012 4.386 0.00 0.00 Ve
|
||||
HETATM 25 APOL STP C 8 12.716 11.267 3.730 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 9 -5.987 21.597 39.224 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 9 -6.191 22.298 37.656 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 9 -6.290 22.862 37.242 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 9 -6.076 21.951 37.687 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 9 -4.027 21.397 38.848 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 9 -5.569 19.993 39.101 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 9 -6.315 20.503 39.256 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 9 -6.095 21.897 37.670 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 9 -6.531 20.110 38.511 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 9 -5.839 22.040 37.133 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 9 -6.021 22.227 37.054 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 9 -6.062 21.968 37.603 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 9 -8.206 18.652 36.918 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 9 -8.120 18.521 37.184 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 9 -6.229 19.490 37.843 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 9 -9.377 17.540 38.316 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 9 -9.701 17.858 38.776 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 10 7.964 27.871 24.200 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 10 9.060 27.846 24.971 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 10 8.457 27.440 25.735 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 10 8.568 27.505 25.590 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 10 8.418 27.411 25.750 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 10 9.084 27.764 24.955 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 10 10.654 26.047 25.364 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 10 10.424 27.853 24.712 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 10 9.439 27.576 24.860 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 10 10.404 26.714 24.932 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 10 10.731 27.817 24.294 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 10 10.476 26.400 24.885 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 10 11.588 27.014 23.248 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 10 11.536 26.189 23.460 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 10 8.935 27.351 24.682 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 10 10.729 25.699 25.632 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 10 10.887 25.711 25.706 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 10 10.424 26.232 24.837 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 10 8.612 26.736 24.470 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 11 3.065 1.680 14.257 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 11 -0.262 5.672 13.713 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 11 0.191 4.442 13.421 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 11 2.560 3.835 10.859 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 11 -0.316 5.894 13.740 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 11 3.457 4.032 6.967 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 11 2.663 3.891 10.841 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 11 4.096 4.245 10.995 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 11 4.136 4.217 10.924 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 11 3.244 4.177 11.181 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 11 3.188 4.166 11.182 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 11 2.014 3.532 11.198 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 11 2.518 3.690 10.662 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 11 2.689 3.819 10.691 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 11 2.118 3.108 9.175 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 11 3.327 3.642 7.482 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 11 4.123 4.188 10.873 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 11 4.234 4.163 10.882 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 11 2.703 1.870 14.067 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 11 2.011 3.354 12.335 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 11 1.265 3.803 14.371 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 11 1.313 3.846 14.395 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 11 4.151 4.474 11.146 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 11 3.883 4.476 11.221 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 12 -12.188 31.839 16.593 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 12 -14.197 27.278 17.645 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 12 -14.250 26.710 18.687 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 12 -14.909 26.223 19.335 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 12 -14.382 24.675 18.050 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 12 -14.022 26.981 18.887 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 12 -13.149 28.055 17.189 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 12 -13.848 27.808 17.708 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 12 -13.798 28.442 17.460 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 12 -13.798 28.303 17.460 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 12 -13.804 28.284 17.472 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 12 -13.734 30.649 17.420 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 12 -13.444 31.621 17.292 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 12 -13.757 31.663 17.802 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 12 -12.392 31.711 16.849 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 12 -14.320 27.344 17.475 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 12 -14.498 27.355 17.384 0.00 0.00 Ve
|
||||
HETATM 3557 POL STP C 2 -6.919 6.642 41.684 0.00 0.00 Ve
|
||||
HETATM 3557 POL STP C 2 -6.980 6.668 41.645 0.00 0.00 Ve
|
||||
HETATM 3557 POL STP C 2 -6.526 5.836 41.929 0.00 0.00 Ve
|
||||
HETATM 3557 POL STP C 2 -6.378 5.700 41.831 0.00 0.00 Ve
|
||||
HETATM 3557 POL STP C 2 -7.822 6.625 41.102 0.00 0.00 Ve
|
||||
HETATM 3577 POL STP C 2 -7.825 7.749 41.660 0.00 0.00 Ve
|
||||
HETATM 3578 POL STP C 2 -8.100 8.674 42.098 0.00 0.00 Ve
|
||||
HETATM 3578 POL STP C 2 -8.659 9.530 41.927 0.00 0.00 Ve
|
||||
HETATM 4662 POL STP C 2 -8.737 12.631 40.804 0.00 0.00 Ve
|
||||
HETATM 7611 POL STP C 2 -11.049 12.429 41.049 0.00 0.00 Ve
|
||||
HETATM 7611 POL STP C 2 -11.267 12.028 41.036 0.00 0.00 Ve
|
||||
HETATM 7611 POL STP C 2 -10.890 12.386 41.380 0.00 0.00 Ve
|
||||
HETATM 7612 POL STP C 2 -9.951 10.626 40.848 0.00 0.00 Ve
|
||||
HETATM 7618 POL STP C 2 -10.041 9.901 40.431 0.00 0.00 Ve
|
||||
HETATM 5013 POL STP C 3 21.608 9.684 14.132 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 3 19.314 10.586 9.512 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 3 19.143 10.766 9.300 0.00 0.00 Ve
|
||||
HETATM 5382 POL STP C 3 22.337 10.819 11.219 0.00 0.00 Ve
|
||||
HETATM 5382 POL STP C 3 21.322 10.417 10.839 0.00 0.00 Ve
|
||||
HETATM 5383 POL STP C 3 22.223 9.452 12.843 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 3 20.438 9.717 10.950 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 3 19.317 10.526 9.567 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 3 20.347 9.733 10.882 0.00 0.00 Ve
|
||||
HETATM 6359 POL STP C 3 20.400 9.647 10.930 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 3 18.480 10.647 8.623 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 3 18.473 10.489 8.873 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 3 19.091 10.740 9.309 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 3 19.039 10.663 9.363 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 3 18.698 10.488 9.792 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 3 20.605 6.618 21.102 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 3 14.943 10.866 4.541 0.00 0.00 Ve
|
||||
HETATM 6734 POL STP C 3 14.875 10.843 4.459 0.00 0.00 Ve
|
||||
HETATM 6734 POL STP C 3 14.864 10.355 4.722 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 3 18.270 10.051 6.298 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 3 17.917 10.225 9.354 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 3 14.939 11.399 5.926 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 3 16.088 11.832 6.354 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 3 17.345 11.079 8.062 0.00 0.00 Ve
|
||||
HETATM 25 APOL STP C 3 14.302 11.614 6.290 0.00 0.00 Ve
|
||||
HETATM 26 APOL STP C 3 14.169 11.576 6.426 0.00 0.00 Ve
|
||||
HETATM 27 APOL STP C 3 21.260 9.781 14.385 0.00 0.00 Ve
|
||||
HETATM 7980 POL STP C 3 19.082 9.114 16.906 0.00 0.00 Ve
|
||||
HETATM 29 APOL STP C 3 23.299 6.241 21.535 0.00 0.00 Ve
|
||||
HETATM 30 APOL STP C 3 19.211 8.868 16.477 0.00 0.00 Ve
|
||||
HETATM 8161 POL STP C 3 19.141 9.065 16.855 0.00 0.00 Ve
|
||||
HETATM 32 APOL STP C 3 20.411 8.950 16.497 0.00 0.00 Ve
|
||||
HETATM 33 APOL STP C 3 21.278 7.286 15.271 0.00 0.00 Ve
|
||||
HETATM 34 APOL STP C 3 21.737 8.273 15.966 0.00 0.00 Ve
|
||||
HETATM 35 APOL STP C 3 19.545 9.253 17.348 0.00 0.00 Ve
|
||||
HETATM 36 APOL STP C 3 19.605 9.305 17.253 0.00 0.00 Ve
|
||||
HETATM 37 APOL STP C 3 19.361 9.202 17.087 0.00 0.00 Ve
|
||||
HETATM 8174 POL STP C 3 21.824 7.092 13.097 0.00 0.00 Ve
|
||||
HETATM 8177 POL STP C 3 21.005 6.678 13.902 0.00 0.00 Ve
|
||||
HETATM 40 APOL STP C 3 21.887 7.048 14.721 0.00 0.00 Ve
|
||||
HETATM 8185 POL STP C 3 21.396 7.252 12.616 0.00 0.00 Ve
|
||||
HETATM 42 APOL STP C 3 13.282 11.035 4.472 0.00 0.00 Ve
|
||||
HETATM 8226 POL STP C 3 13.297 11.009 4.410 0.00 0.00 Ve
|
||||
HETATM 44 APOL STP C 3 13.187 11.021 4.702 0.00 0.00 Ve
|
||||
HETATM 45 APOL STP C 3 12.553 11.402 3.811 0.00 0.00 Ve
|
||||
HETATM 46 APOL STP C 3 12.615 11.331 3.695 0.00 0.00 Ve
|
||||
HETATM 47 APOL STP C 3 16.085 11.834 6.357 0.00 0.00 Ve
|
||||
HETATM 48 APOL STP C 3 15.342 12.249 7.345 0.00 0.00 Ve
|
||||
HETATM 49 APOL STP C 3 14.506 12.196 7.034 0.00 0.00 Ve
|
||||
HETATM 50 APOL STP C 3 14.353 12.486 7.796 0.00 0.00 Ve
|
||||
HETATM 51 APOL STP C 3 21.576 8.462 17.094 0.00 0.00 Ve
|
||||
HETATM 52 APOL STP C 3 21.237 8.164 17.688 0.00 0.00 Ve
|
||||
HETATM 53 APOL STP C 3 19.823 9.314 17.205 0.00 0.00 Ve
|
||||
HETATM 54 APOL STP C 3 19.842 9.288 17.195 0.00 0.00 Ve
|
||||
HETATM 55 APOL STP C 3 19.813 9.293 17.207 0.00 0.00 Ve
|
||||
HETATM 56 APOL STP C 3 23.114 7.517 18.754 0.00 0.00 Ve
|
||||
HETATM 57 APOL STP C 3 23.216 7.267 19.612 0.00 0.00 Ve
|
||||
HETATM 58 APOL STP C 3 21.455 7.159 19.578 0.00 0.00 Ve
|
||||
HETATM 59 APOL STP C 3 19.601 8.988 17.728 0.00 0.00 Ve
|
||||
HETATM 60 APOL STP C 3 20.637 6.657 21.076 0.00 0.00 Ve
|
||||
HETATM 61 APOL STP C 3 21.991 6.742 21.095 0.00 0.00 Ve
|
||||
HETATM 62 APOL STP C 3 20.614 6.661 21.080 0.00 0.00 Ve
|
||||
HETATM 9388 POL STP C 3 13.277 10.973 4.430 0.00 0.00 Ve
|
||||
HETATM 64 APOL STP C 3 13.182 11.064 3.370 0.00 0.00 Ve
|
||||
HETATM 9388 POL STP C 3 13.287 11.012 4.386 0.00 0.00 Ve
|
||||
HETATM 66 APOL STP C 3 12.716 11.267 3.730 0.00 0.00 Ve
|
||||
HETATM 67 APOL STP C 3 20.578 6.679 21.067 0.00 0.00 Ve
|
||||
HETATM 68 APOL STP C 3 20.573 6.576 21.121 0.00 0.00 Ve
|
||||
HETATM 9868 POL STP C 3 19.279 10.317 17.326 0.00 0.00 Ve
|
||||
HETATM 70 APOL STP C 3 19.218 10.275 17.340 0.00 0.00 Ve
|
||||
HETATM 4559 POL STP C 4 -13.394 8.035 11.699 0.00 0.00 Ve
|
||||
HETATM 4559 POL STP C 4 -13.866 8.149 12.756 0.00 0.00 Ve
|
||||
HETATM 4561 POL STP C 4 -13.235 6.985 13.878 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 4 -13.396 13.376 12.554 0.00 0.00 Ve
|
||||
HETATM 4639 POL STP C 4 -14.773 7.681 13.727 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 4 -14.552 8.323 12.854 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 4 -14.690 7.717 13.852 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 4 -13.947 10.342 9.126 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 4 -12.889 8.488 9.768 0.00 0.00 Ve
|
||||
HETATM 5655 POL STP C 4 -14.059 10.991 9.026 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 4 -12.850 13.648 12.578 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 4 -12.635 13.830 12.726 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 4 -15.321 12.050 6.421 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 4 -15.149 12.299 5.990 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 4 -14.138 13.128 4.148 0.00 0.00 Ve
|
||||
HETATM 7006 POL STP C 4 -13.842 12.966 4.202 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 4 -14.202 12.998 4.431 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 4 -15.071 12.945 11.123 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 4 -15.181 12.284 7.101 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 4 -14.069 13.525 10.889 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 4 -14.486 12.345 9.698 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 4 -15.581 11.691 7.702 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 4 -13.744 12.589 9.720 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 4 -13.903 13.601 10.918 0.00 0.00 Ve
|
||||
HETATM 25 APOL STP C 4 -13.004 13.765 11.916 0.00 0.00 Ve
|
||||
HETATM 26 APOL STP C 4 -12.804 14.399 11.014 0.00 0.00 Ve
|
||||
HETATM 8544 POL STP C 4 -14.691 7.701 13.857 0.00 0.00 Ve
|
||||
HETATM 8555 POL STP C 4 -14.353 7.367 13.918 0.00 0.00 Ve
|
||||
HETATM 8555 POL STP C 4 -14.766 7.663 13.746 0.00 0.00 Ve
|
||||
HETATM 30 APOL STP C 4 -13.822 14.302 10.714 0.00 0.00 Ve
|
||||
HETATM 31 APOL STP C 4 -12.793 14.411 11.014 0.00 0.00 Ve
|
||||
HETATM 1872 POL STP C 5 16.547 23.639 13.890 0.00 0.00 Ve
|
||||
HETATM 1873 POL STP C 5 16.092 23.630 14.033 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 5 15.859 23.404 14.170 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 5 15.557 23.398 14.576 0.00 0.00 Ve
|
||||
HETATM 3663 POL STP C 5 16.011 22.871 13.482 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 5 15.928 23.207 13.765 0.00 0.00 Ve
|
||||
HETATM 3702 POL STP C 5 17.691 22.245 18.072 0.00 0.00 Ve
|
||||
HETATM 3702 POL STP C 5 19.529 21.954 18.755 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 5 15.011 22.229 15.825 0.00 0.00 Ve
|
||||
HETATM 4994 POL STP C 5 15.135 20.552 18.741 0.00 0.00 Ve
|
||||
HETATM 5018 POL STP C 5 19.253 21.725 18.788 0.00 0.00 Ve
|
||||
HETATM 5018 POL STP C 5 17.650 21.048 18.652 0.00 0.00 Ve
|
||||
HETATM 6334 POL STP C 5 16.195 21.162 18.168 0.00 0.00 Ve
|
||||
HETATM 6334 POL STP C 5 15.398 20.983 17.666 0.00 0.00 Ve
|
||||
HETATM 6334 POL STP C 5 15.138 20.557 18.735 0.00 0.00 Ve
|
||||
HETATM 6334 POL STP C 5 16.943 21.983 17.981 0.00 0.00 Ve
|
||||
HETATM 6334 POL STP C 5 15.182 22.714 15.737 0.00 0.00 Ve
|
||||
HETATM 6335 POL STP C 5 15.741 24.064 14.855 0.00 0.00 Ve
|
||||
HETATM 6367 POL STP C 5 15.109 20.220 19.179 0.00 0.00 Ve
|
||||
HETATM 3339 POL STP C 6 -10.865 18.249 0.469 0.00 0.00 Ve
|
||||
HETATM 4612 POL STP C 6 -9.803 18.840 1.772 0.00 0.00 Ve
|
||||
HETATM 5510 POL STP C 6 -11.664 16.564 0.901 0.00 0.00 Ve
|
||||
HETATM 5510 POL STP C 6 -10.854 18.060 0.590 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 6 -9.018 19.707 1.368 0.00 0.00 Ve
|
||||
HETATM 5867 POL STP C 6 -9.656 19.088 1.638 0.00 0.00 Ve
|
||||
HETATM 5868 POL STP C 6 -10.831 18.316 0.411 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 6 -8.858 20.212 1.689 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 6 -8.626 20.731 1.519 0.00 0.00 Ve
|
||||
HETATM 5869 POL STP C 6 -9.829 18.933 1.649 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 6 -12.817 19.837 -0.592 0.00 0.00 Ve
|
||||
HETATM 5876 POL STP C 6 -10.800 18.318 0.530 0.00 0.00 Ve
|
||||
HETATM 5877 POL STP C 6 -9.908 18.876 1.592 0.00 0.00 Ve
|
||||
HETATM 7108 POL STP C 6 -11.221 20.512 -0.292 0.00 0.00 Ve
|
||||
HETATM 7108 POL STP C 6 -8.604 20.710 1.295 0.00 0.00 Ve
|
||||
HETATM 7108 POL STP C 6 -8.165 20.787 0.269 0.00 0.00 Ve
|
||||
HETATM 7109 POL STP C 6 -8.676 20.220 0.368 0.00 0.00 Ve
|
||||
HETATM 2397 POL STP C 7 0.606 30.613 17.291 0.00 0.00 Ve
|
||||
HETATM 2399 POL STP C 7 0.349 29.933 16.102 0.00 0.00 Ve
|
||||
HETATM 2403 POL STP C 7 0.398 29.825 16.006 0.00 0.00 Ve
|
||||
HETATM 2403 POL STP C 7 0.310 30.058 15.886 0.00 0.00 Ve
|
||||
HETATM 2481 POL STP C 7 -2.704 33.369 14.954 0.00 0.00 Ve
|
||||
HETATM 2481 POL STP C 7 0.267 30.094 15.812 0.00 0.00 Ve
|
||||
HETATM 2485 POL STP C 7 0.297 30.167 15.803 0.00 0.00 Ve
|
||||
HETATM 2504 POL STP C 7 -1.603 34.311 14.914 0.00 0.00 Ve
|
||||
HETATM 2504 POL STP C 7 -1.370 34.089 14.976 0.00 0.00 Ve
|
||||
HETATM 3167 POL STP C 7 0.328 30.306 15.653 0.00 0.00 Ve
|
||||
HETATM 3167 POL STP C 7 0.297 30.561 15.738 0.00 0.00 Ve
|
||||
HETATM 3167 POL STP C 7 -0.300 32.461 15.359 0.00 0.00 Ve
|
||||
HETATM 4456 POL STP C 7 -1.581 33.922 14.529 0.00 0.00 Ve
|
||||
HETATM 4459 POL STP C 7 -2.185 34.279 14.137 0.00 0.00 Ve
|
||||
HETATM 4459 POL STP C 7 -3.286 34.022 12.999 0.00 0.00 Ve
|
||||
HETATM 4459 POL STP C 7 -3.344 34.741 12.491 0.00 0.00 Ve
|
||||
HETATM 1 APOL STP C 8 -14.456 28.897 9.357 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 8 -13.802 30.114 10.708 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 8 -14.824 28.441 8.989 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 8 -13.008 26.082 10.497 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 8 -14.169 30.414 7.585 0.00 0.00 Ve
|
||||
HETATM 5968 POL STP C 8 -13.292 25.512 10.645 0.00 0.00 Ve
|
||||
HETATM 5971 POL STP C 8 -16.281 25.248 9.782 0.00 0.00 Ve
|
||||
HETATM 5974 POL STP C 8 -13.777 25.706 9.765 0.00 0.00 Ve
|
||||
HETATM 6006 POL STP C 8 -15.422 24.602 9.978 0.00 0.00 Ve
|
||||
HETATM 6011 POL STP C 8 -13.889 25.617 9.542 0.00 0.00 Ve
|
||||
HETATM 6011 POL STP C 8 -13.906 25.623 9.573 0.00 0.00 Ve
|
||||
HETATM 6012 POL STP C 8 -15.206 25.827 9.088 0.00 0.00 Ve
|
||||
HETATM 6013 POL STP C 8 -13.401 24.066 10.900 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 8 -13.617 23.729 11.105 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 8 -14.727 26.185 8.926 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 8 -14.636 26.121 9.005 0.00 0.00 Ve
|
||||
HETATM 6013 POL STP C 8 -14.732 26.170 8.943 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 8 -13.644 23.175 11.257 0.00 0.00 Ve
|
||||
HETATM 1757 POL STP C 9 -6.625 24.421 30.057 0.00 0.00 Ve
|
||||
HETATM 1757 POL STP C 9 -5.799 26.309 29.404 0.00 0.00 Ve
|
||||
HETATM 1757 POL STP C 9 -6.778 24.418 30.031 0.00 0.00 Ve
|
||||
HETATM 1757 POL STP C 9 -8.308 22.685 29.725 0.00 0.00 Ve
|
||||
HETATM 1894 POL STP C 9 -7.037 21.813 30.245 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 9 -10.258 22.548 28.497 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 9 -9.562 22.615 29.037 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 9 -7.102 21.786 30.244 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 9 -8.874 22.184 29.811 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 9 -9.179 22.095 30.112 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 9 -9.225 22.114 29.661 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 9 -6.839 21.824 30.201 0.00 0.00 Ve
|
||||
HETATM 9192 POL STP C 9 -6.761 22.668 29.984 0.00 0.00 Ve
|
||||
HETATM 9192 POL STP C 9 -6.848 22.141 30.159 0.00 0.00 Ve
|
||||
HETATM 9196 POL STP C 9 -6.421 23.405 30.062 0.00 0.00 Ve
|
||||
HETATM10112 POL STP C 9 -5.071 24.416 29.230 0.00 0.00 Ve
|
||||
HETATM10112 POL STP C 9 -4.870 26.897 28.843 0.00 0.00 Ve
|
||||
HETATM10514 POL STP C 10 7.964 27.871 24.200 0.00 0.00 Ve
|
||||
HETATM10517 POL STP C 10 9.060 27.846 24.971 0.00 0.00 Ve
|
||||
HETATM10948 POL STP C 10 8.457 27.440 25.735 0.00 0.00 Ve
|
||||
HETATM10948 POL STP C 10 8.568 27.505 25.590 0.00 0.00 Ve
|
||||
HETATM10948 POL STP C 10 8.418 27.411 25.750 0.00 0.00 Ve
|
||||
HETATM10949 POL STP C 10 9.084 27.764 24.955 0.00 0.00 Ve
|
||||
HETATM10949 POL STP C 10 10.654 26.047 25.364 0.00 0.00 Ve
|
||||
HETATM11158 POL STP C 10 10.424 27.853 24.712 0.00 0.00 Ve
|
||||
HETATM11158 POL STP C 10 9.439 27.576 24.860 0.00 0.00 Ve
|
||||
HETATM11158 POL STP C 10 10.404 26.714 24.932 0.00 0.00 Ve
|
||||
HETATM11158 POL STP C 10 10.731 27.817 24.294 0.00 0.00 Ve
|
||||
HETATM11159 POL STP C 10 10.476 26.400 24.885 0.00 0.00 Ve
|
||||
HETATM11160 POL STP C 10 11.588 27.014 23.248 0.00 0.00 Ve
|
||||
HETATM11160 POL STP C 10 11.536 26.189 23.460 0.00 0.00 Ve
|
||||
HETATM11160 POL STP C 10 8.935 27.351 24.682 0.00 0.00 Ve
|
||||
HETATM11175 POL STP C 10 10.729 25.699 25.632 0.00 0.00 Ve
|
||||
HETATM11175 POL STP C 10 10.887 25.711 25.706 0.00 0.00 Ve
|
||||
HETATM11262 POL STP C 10 10.424 26.232 24.837 0.00 0.00 Ve
|
||||
HETATM11267 POL STP C 10 8.612 26.736 24.470 0.00 0.00 Ve
|
||||
HETATM 2662 POL STP C 11 -6.365 24.332 39.128 0.00 0.00 Ve
|
||||
HETATM 2662 POL STP C 11 -6.009 21.659 39.280 0.00 0.00 Ve
|
||||
HETATM 2896 POL STP C 11 -5.987 21.597 39.224 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 11 -6.191 22.298 37.656 0.00 0.00 Ve
|
||||
HETATM 2896 POL STP C 11 -6.290 22.862 37.242 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 11 -6.076 21.951 37.687 0.00 0.00 Ve
|
||||
HETATM 3420 POL STP C 11 -4.027 21.397 38.848 0.00 0.00 Ve
|
||||
HETATM 3422 POL STP C 11 -5.569 19.993 39.101 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 11 -6.315 20.503 39.256 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 11 -6.095 21.897 37.670 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 11 -6.531 20.110 38.511 0.00 0.00 Ve
|
||||
HETATM 3962 POL STP C 11 -5.839 22.040 37.133 0.00 0.00 Ve
|
||||
HETATM 3962 POL STP C 11 -6.021 22.227 37.054 0.00 0.00 Ve
|
||||
HETATM 3962 POL STP C 11 -6.062 21.968 37.603 0.00 0.00 Ve
|
||||
HETATM 3963 POL STP C 11 -8.206 18.652 36.918 0.00 0.00 Ve
|
||||
HETATM 3963 POL STP C 11 -8.120 18.521 37.184 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 11 -6.229 19.490 37.843 0.00 0.00 Ve
|
||||
HETATM 4810 POL STP C 11 -9.377 17.540 38.316 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 11 -9.701 17.858 38.776 0.00 0.00 Ve
|
||||
HETATM 8383 POL STP C 12 3.065 1.680 14.257 0.00 0.00 Ve
|
||||
HETATM 9036 POL STP C 12 -0.262 5.672 13.713 0.00 0.00 Ve
|
||||
HETATM 9433 POL STP C 12 0.191 4.442 13.421 0.00 0.00 Ve
|
||||
HETATM 9730 POL STP C 12 2.560 3.835 10.859 0.00 0.00 Ve
|
||||
HETATM 9774 POL STP C 12 -0.316 5.894 13.740 0.00 0.00 Ve
|
||||
HETATM10138 POL STP C 12 3.457 4.032 6.967 0.00 0.00 Ve
|
||||
HETATM10140 POL STP C 12 2.663 3.891 10.841 0.00 0.00 Ve
|
||||
HETATM10167 POL STP C 12 4.096 4.245 10.995 0.00 0.00 Ve
|
||||
HETATM10167 POL STP C 12 4.136 4.217 10.924 0.00 0.00 Ve
|
||||
HETATM10168 POL STP C 12 3.244 4.177 11.181 0.00 0.00 Ve
|
||||
HETATM10168 POL STP C 12 3.188 4.166 11.182 0.00 0.00 Ve
|
||||
HETATM10406 POL STP C 12 2.014 3.532 11.198 0.00 0.00 Ve
|
||||
HETATM10420 POL STP C 12 2.518 3.690 10.662 0.00 0.00 Ve
|
||||
HETATM10420 POL STP C 12 2.689 3.819 10.691 0.00 0.00 Ve
|
||||
HETATM10420 POL STP C 12 2.118 3.108 9.175 0.00 0.00 Ve
|
||||
HETATM10422 POL STP C 12 3.327 3.642 7.482 0.00 0.00 Ve
|
||||
HETATM10422 POL STP C 12 4.123 4.188 10.873 0.00 0.00 Ve
|
||||
HETATM10424 POL STP C 12 4.234 4.163 10.882 0.00 0.00 Ve
|
||||
HETATM10834 POL STP C 12 2.703 1.870 14.067 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 12 2.011 3.354 12.335 0.00 0.00 Ve
|
||||
HETATM10839 POL STP C 12 1.265 3.803 14.371 0.00 0.00 Ve
|
||||
HETATM10839 POL STP C 12 1.313 3.846 14.395 0.00 0.00 Ve
|
||||
HETATM11109 POL STP C 12 4.151 4.474 11.146 0.00 0.00 Ve
|
||||
HETATM11109 POL STP C 12 3.883 4.476 11.221 0.00 0.00 Ve
|
||||
HETATM 1786 POL STP C 13 -12.188 31.839 16.593 0.00 0.00 Ve
|
||||
HETATM 2012 POL STP C 13 -13.844 30.372 17.279 0.00 0.00 Ve
|
||||
HETATM 2078 POL STP C 13 -14.197 27.278 17.645 0.00 0.00 Ve
|
||||
HETATM 2510 POL STP C 13 -14.250 26.710 18.687 0.00 0.00 Ve
|
||||
HETATM 3269 POL STP C 13 -14.909 26.223 19.335 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 13 -14.382 24.675 18.050 0.00 0.00 Ve
|
||||
HETATM 3275 POL STP C 13 -14.022 26.981 18.887 0.00 0.00 Ve
|
||||
HETATM 3278 POL STP C 13 -13.149 28.055 17.189 0.00 0.00 Ve
|
||||
HETATM 3278 POL STP C 13 -13.848 27.808 17.708 0.00 0.00 Ve
|
||||
HETATM 3279 POL STP C 13 -13.798 28.442 17.460 0.00 0.00 Ve
|
||||
HETATM 3279 POL STP C 13 -13.798 28.303 17.460 0.00 0.00 Ve
|
||||
HETATM 3279 POL STP C 13 -13.804 28.284 17.472 0.00 0.00 Ve
|
||||
HETATM 3279 POL STP C 13 -13.734 30.649 17.420 0.00 0.00 Ve
|
||||
HETATM 3279 POL STP C 13 -13.444 31.621 17.292 0.00 0.00 Ve
|
||||
HETATM 3279 POL STP C 13 -13.757 31.663 17.802 0.00 0.00 Ve
|
||||
HETATM 3279 POL STP C 13 -12.392 31.711 16.849 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 13 -14.327 27.424 17.420 0.00 0.00 Ve
|
||||
HETATM 4553 POL STP C 13 -14.320 27.344 17.475 0.00 0.00 Ve
|
||||
HETATM 4553 POL STP C 13 -14.498 27.355 17.384 0.00 0.00 Ve
|
||||
|
||||
@@ -168,216 +168,274 @@ ATOM 164 O STP 2 -11.267 12.028 41.036 0.00 4.03
|
||||
ATOM 165 O STP 2 -10.890 12.386 41.380 0.00 4.60
|
||||
ATOM 166 O STP 2 -9.951 10.626 40.848 0.00 4.18
|
||||
ATOM 167 O STP 2 -10.041 9.901 40.431 0.00 3.83
|
||||
ATOM 168 O STP 3 -13.394 8.035 11.699 0.00 3.75
|
||||
ATOM 169 O STP 3 -13.866 8.149 12.756 0.00 4.22
|
||||
ATOM 170 O STP 3 -13.235 6.985 13.878 0.00 3.71
|
||||
ATOM 171 C STP 3 -13.396 13.376 12.554 0.00 3.64
|
||||
ATOM 172 O STP 3 -14.773 7.681 13.727 0.00 4.61
|
||||
ATOM 173 C STP 3 -14.552 8.323 12.854 0.00 4.64
|
||||
ATOM 174 C STP 3 -14.690 7.717 13.852 0.00 4.48
|
||||
ATOM 175 C STP 3 -13.947 10.342 9.126 0.00 3.72
|
||||
ATOM 176 C STP 3 -12.889 8.488 9.768 0.00 3.44
|
||||
ATOM 177 O STP 3 -14.059 10.991 9.026 0.00 3.83
|
||||
ATOM 178 C STP 3 -12.850 13.648 12.578 0.00 3.53
|
||||
ATOM 179 C STP 3 -12.635 13.830 12.726 0.00 3.42
|
||||
ATOM 180 C STP 3 -15.321 12.050 6.421 0.00 3.91
|
||||
ATOM 181 C STP 3 -15.149 12.299 5.990 0.00 3.77
|
||||
ATOM 182 C STP 3 -14.138 13.128 4.148 0.00 3.73
|
||||
ATOM 183 O STP 3 -13.842 12.966 4.202 0.00 3.54
|
||||
ATOM 184 C STP 3 -14.202 12.998 4.431 0.00 3.63
|
||||
ATOM 185 C STP 3 -15.071 12.945 11.123 0.00 4.55
|
||||
ATOM 186 C STP 3 -15.181 12.284 7.101 0.00 3.70
|
||||
ATOM 187 C STP 3 -14.069 13.525 10.889 0.00 4.05
|
||||
ATOM 188 C STP 3 -14.486 12.345 9.698 0.00 4.10
|
||||
ATOM 189 C STP 3 -15.581 11.691 7.702 0.00 4.30
|
||||
ATOM 190 C STP 3 -13.744 12.589 9.720 0.00 3.59
|
||||
ATOM 191 C STP 3 -13.903 13.601 10.918 0.00 3.98
|
||||
ATOM 192 C STP 3 -13.004 13.765 11.916 0.00 3.53
|
||||
ATOM 193 C STP 3 -12.804 14.399 11.014 0.00 3.51
|
||||
ATOM 194 O STP 3 -14.691 7.701 13.857 0.00 4.48
|
||||
ATOM 195 O STP 3 -14.353 7.367 13.918 0.00 4.32
|
||||
ATOM 196 O STP 3 -14.766 7.663 13.746 0.00 4.60
|
||||
ATOM 197 C STP 3 -13.822 14.302 10.714 0.00 3.55
|
||||
ATOM 198 C STP 3 -12.793 14.411 11.014 0.00 3.51
|
||||
ATOM 199 O STP 4 16.547 23.639 13.890 0.00 4.14
|
||||
ATOM 200 O STP 4 16.092 23.630 14.033 0.00 4.24
|
||||
ATOM 201 C STP 4 15.859 23.404 14.170 0.00 4.10
|
||||
ATOM 202 C STP 4 15.557 23.398 14.576 0.00 4.15
|
||||
ATOM 203 O STP 4 16.011 22.871 13.482 0.00 3.59
|
||||
ATOM 204 C STP 4 15.928 23.207 13.765 0.00 3.90
|
||||
ATOM 205 O STP 4 17.691 22.245 18.072 0.00 3.56
|
||||
ATOM 206 O STP 4 19.529 21.954 18.755 0.00 4.34
|
||||
ATOM 207 C STP 4 15.011 22.229 15.825 0.00 3.58
|
||||
ATOM 208 O STP 4 15.135 20.552 18.741 0.00 3.44
|
||||
ATOM 209 O STP 4 19.253 21.725 18.788 0.00 4.16
|
||||
ATOM 210 O STP 4 17.650 21.048 18.652 0.00 3.48
|
||||
ATOM 211 O STP 4 16.195 21.162 18.168 0.00 3.43
|
||||
ATOM 212 O STP 4 15.398 20.983 17.666 0.00 3.45
|
||||
ATOM 213 O STP 4 15.138 20.557 18.735 0.00 3.44
|
||||
ATOM 214 O STP 4 16.943 21.983 17.981 0.00 3.42
|
||||
ATOM 215 O STP 4 15.182 22.714 15.737 0.00 3.78
|
||||
ATOM 216 O STP 4 15.741 24.064 14.855 0.00 4.60
|
||||
ATOM 217 O STP 4 15.109 20.220 19.179 0.00 3.40
|
||||
ATOM 218 C STP 5 20.605 6.618 21.102 0.00 3.76
|
||||
ATOM 219 O STP 5 19.082 9.114 16.906 0.00 3.51
|
||||
ATOM 220 C STP 5 19.211 8.868 16.477 0.00 3.41
|
||||
ATOM 221 O STP 5 19.141 9.065 16.855 0.00 3.52
|
||||
ATOM 222 C STP 5 20.411 8.950 16.497 0.00 4.01
|
||||
ATOM 223 C STP 5 21.278 7.286 15.271 0.00 3.95
|
||||
ATOM 224 C STP 5 21.737 8.273 15.966 0.00 4.55
|
||||
ATOM 225 C STP 5 19.545 9.253 17.348 0.00 3.83
|
||||
ATOM 226 C STP 5 19.605 9.305 17.253 0.00 3.89
|
||||
ATOM 227 C STP 5 19.361 9.202 17.087 0.00 3.71
|
||||
ATOM 228 O STP 5 21.005 6.678 13.902 0.00 3.49
|
||||
ATOM 229 C STP 5 21.887 7.048 14.721 0.00 4.32
|
||||
ATOM 230 C STP 5 21.576 8.462 17.094 0.00 4.39
|
||||
ATOM 231 C STP 5 21.237 8.164 17.688 0.00 3.98
|
||||
ATOM 232 C STP 5 19.823 9.314 17.205 0.00 3.96
|
||||
ATOM 233 C STP 5 19.842 9.288 17.195 0.00 3.97
|
||||
ATOM 234 C STP 5 19.813 9.293 17.207 0.00 3.96
|
||||
ATOM 235 C STP 5 23.114 7.517 18.754 0.00 4.38
|
||||
ATOM 236 C STP 5 23.216 7.267 19.612 0.00 4.27
|
||||
ATOM 237 C STP 5 21.455 7.159 19.578 0.00 3.62
|
||||
ATOM 238 C STP 5 19.601 8.988 17.728 0.00 3.65
|
||||
ATOM 239 C STP 5 20.637 6.657 21.076 0.00 3.77
|
||||
ATOM 240 C STP 5 21.991 6.742 21.095 0.00 3.92
|
||||
ATOM 241 C STP 5 20.614 6.661 21.080 0.00 3.77
|
||||
ATOM 242 C STP 5 20.578 6.679 21.067 0.00 3.75
|
||||
ATOM 243 C STP 5 20.573 6.576 21.121 0.00 3.74
|
||||
ATOM 244 O STP 5 19.279 10.317 17.326 0.00 3.47
|
||||
ATOM 245 C STP 5 19.218 10.275 17.340 0.00 3.46
|
||||
ATOM 246 O STP 6 0.606 30.613 17.291 0.00 3.76
|
||||
ATOM 247 O STP 6 0.349 29.933 16.102 0.00 3.64
|
||||
ATOM 248 O STP 6 0.398 29.825 16.006 0.00 3.59
|
||||
ATOM 249 O STP 6 0.310 30.058 15.886 0.00 3.64
|
||||
ATOM 250 O STP 6 -2.704 33.369 14.954 0.00 3.46
|
||||
ATOM 251 O STP 6 0.267 30.094 15.812 0.00 3.62
|
||||
ATOM 252 O STP 6 0.297 30.167 15.803 0.00 3.64
|
||||
ATOM 253 O STP 6 -1.603 34.311 14.914 0.00 4.52
|
||||
ATOM 254 O STP 6 -1.370 34.089 14.976 0.00 4.40
|
||||
ATOM 255 O STP 6 0.328 30.306 15.653 0.00 3.60
|
||||
ATOM 256 O STP 6 0.297 30.561 15.738 0.00 3.64
|
||||
ATOM 257 O STP 6 -0.300 32.461 15.359 0.00 3.76
|
||||
ATOM 258 O STP 6 -1.581 33.922 14.529 0.00 4.09
|
||||
ATOM 259 O STP 6 -2.185 34.279 14.137 0.00 4.26
|
||||
ATOM 260 O STP 6 -3.286 34.022 12.999 0.00 4.08
|
||||
ATOM 261 O STP 6 -3.344 34.741 12.491 0.00 4.54
|
||||
ATOM 262 O STP 7 -6.625 24.421 30.057 0.00 3.72
|
||||
ATOM 263 O STP 7 -5.799 26.309 29.404 0.00 4.28
|
||||
ATOM 264 O STP 7 -8.308 22.685 29.725 0.00 3.61
|
||||
ATOM 265 O STP 7 -7.037 21.813 30.245 0.00 3.44
|
||||
ATOM 266 C STP 7 -10.258 22.548 28.497 0.00 4.05
|
||||
ATOM 267 C STP 7 -9.562 22.615 29.037 0.00 3.80
|
||||
ATOM 268 C STP 7 -7.102 21.786 30.244 0.00 3.44
|
||||
ATOM 269 C STP 7 -8.874 22.184 29.811 0.00 3.72
|
||||
ATOM 270 C STP 7 -9.225 22.114 29.661 0.00 3.78
|
||||
ATOM 271 C STP 7 -6.839 21.824 30.201 0.00 3.40
|
||||
ATOM 272 O STP 7 -6.761 22.668 29.984 0.00 3.54
|
||||
ATOM 273 O STP 7 -6.848 22.141 30.159 0.00 3.46
|
||||
ATOM 274 O STP 7 -6.421 23.405 30.062 0.00 3.58
|
||||
ATOM 275 O STP 7 -5.071 24.416 29.230 0.00 3.41
|
||||
ATOM 276 O STP 7 -4.870 26.897 28.843 0.00 4.69
|
||||
ATOM 277 C STP 8 18.480 10.647 8.623 0.00 3.95
|
||||
ATOM 278 C STP 8 18.473 10.489 8.873 0.00 3.90
|
||||
ATOM 279 C STP 8 18.698 10.488 9.792 0.00 3.67
|
||||
ATOM 280 C STP 8 14.943 10.866 4.541 0.00 4.51
|
||||
ATOM 281 O STP 8 14.875 10.843 4.459 0.00 4.53
|
||||
ATOM 282 O STP 8 14.864 10.355 4.722 0.00 4.07
|
||||
ATOM 283 C STP 8 17.917 10.225 9.354 0.00 3.49
|
||||
ATOM 284 C STP 8 14.939 11.399 5.926 0.00 4.03
|
||||
ATOM 285 C STP 8 16.088 11.832 6.354 0.00 4.19
|
||||
ATOM 286 C STP 8 17.345 11.079 8.062 0.00 3.54
|
||||
ATOM 287 C STP 8 14.302 11.614 6.290 0.00 3.81
|
||||
ATOM 288 C STP 8 14.169 11.576 6.426 0.00 3.68
|
||||
ATOM 289 C STP 8 13.282 11.035 4.472 0.00 4.30
|
||||
ATOM 290 O STP 8 13.297 11.009 4.410 0.00 4.33
|
||||
ATOM 291 C STP 8 13.187 11.021 4.702 0.00 4.11
|
||||
ATOM 292 C STP 8 12.553 11.402 3.811 0.00 4.29
|
||||
ATOM 293 C STP 8 12.615 11.331 3.695 0.00 4.37
|
||||
ATOM 294 C STP 8 16.085 11.834 6.357 0.00 4.19
|
||||
ATOM 295 C STP 8 15.342 12.249 7.345 0.00 3.56
|
||||
ATOM 296 C STP 8 14.506 12.196 7.034 0.00 3.62
|
||||
ATOM 297 C STP 8 14.353 12.486 7.796 0.00 3.41
|
||||
ATOM 298 O STP 8 13.277 10.973 4.430 0.00 4.29
|
||||
ATOM 299 C STP 8 13.182 11.064 3.370 0.00 4.59
|
||||
ATOM 300 O STP 8 13.287 11.012 4.386 0.00 4.34
|
||||
ATOM 301 C STP 8 12.716 11.267 3.730 0.00 4.38
|
||||
ATOM 302 O STP 9 -5.987 21.597 39.224 0.00 4.67
|
||||
ATOM 303 C STP 9 -6.191 22.298 37.656 0.00 3.79
|
||||
ATOM 304 O STP 9 -6.290 22.862 37.242 0.00 3.57
|
||||
ATOM 305 C STP 9 -6.076 21.951 37.687 0.00 3.87
|
||||
ATOM 306 O STP 9 -4.027 21.397 38.848 0.00 3.60
|
||||
ATOM 307 O STP 9 -5.569 19.993 39.101 0.00 4.01
|
||||
ATOM 308 C STP 9 -6.315 20.503 39.256 0.00 4.60
|
||||
ATOM 309 C STP 9 -6.095 21.897 37.670 0.00 3.85
|
||||
ATOM 310 C STP 9 -6.531 20.110 38.511 0.00 4.14
|
||||
ATOM 311 O STP 9 -5.839 22.040 37.133 0.00 3.50
|
||||
ATOM 312 O STP 9 -6.021 22.227 37.054 0.00 3.55
|
||||
ATOM 313 O STP 9 -6.062 21.968 37.603 0.00 3.83
|
||||
ATOM 314 O STP 9 -8.206 18.652 36.918 0.00 3.45
|
||||
ATOM 315 O STP 9 -8.120 18.521 37.184 0.00 3.65
|
||||
ATOM 316 C STP 9 -6.229 19.490 37.843 0.00 3.48
|
||||
ATOM 317 O STP 9 -9.377 17.540 38.316 0.00 4.06
|
||||
ATOM 318 C STP 9 -9.701 17.858 38.776 0.00 4.51
|
||||
ATOM 319 O STP 10 7.964 27.871 24.200 0.00 3.67
|
||||
ATOM 320 O STP 10 9.060 27.846 24.971 0.00 4.48
|
||||
ATOM 321 O STP 10 8.457 27.440 25.735 0.00 3.83
|
||||
ATOM 322 O STP 10 8.568 27.505 25.590 0.00 3.93
|
||||
ATOM 323 O STP 10 8.418 27.411 25.750 0.00 3.79
|
||||
ATOM 324 O STP 10 9.084 27.764 24.955 0.00 4.46
|
||||
ATOM 325 O STP 10 10.654 26.047 25.364 0.00 3.76
|
||||
ATOM 326 O STP 10 10.424 27.853 24.712 0.00 4.67
|
||||
ATOM 327 O STP 10 9.439 27.576 24.860 0.00 4.44
|
||||
ATOM 328 O STP 10 10.404 26.714 24.932 0.00 4.18
|
||||
ATOM 329 O STP 10 10.731 27.817 24.294 0.00 4.46
|
||||
ATOM 330 O STP 10 10.476 26.400 24.885 0.00 4.02
|
||||
ATOM 331 O STP 10 11.588 27.014 23.248 0.00 3.77
|
||||
ATOM 332 O STP 10 11.536 26.189 23.460 0.00 3.42
|
||||
ATOM 333 O STP 10 8.935 27.351 24.682 0.00 4.15
|
||||
ATOM 334 O STP 10 10.729 25.699 25.632 0.00 3.55
|
||||
ATOM 335 O STP 10 10.887 25.711 25.706 0.00 3.52
|
||||
ATOM 336 O STP 10 10.424 26.232 24.837 0.00 3.90
|
||||
ATOM 337 O STP 10 8.612 26.736 24.470 0.00 3.66
|
||||
ATOM 338 O STP 11 3.065 1.680 14.257 0.00 3.59
|
||||
ATOM 339 O STP 11 -0.262 5.672 13.713 0.00 3.61
|
||||
ATOM 340 O STP 11 0.191 4.442 13.421 0.00 4.24
|
||||
ATOM 341 O STP 11 2.560 3.835 10.859 0.00 4.30
|
||||
ATOM 342 O STP 11 -0.316 5.894 13.740 0.00 3.52
|
||||
ATOM 343 O STP 11 3.457 4.032 6.967 0.00 3.95
|
||||
ATOM 344 O STP 11 2.663 3.891 10.841 0.00 4.26
|
||||
ATOM 345 O STP 11 4.096 4.245 10.995 0.00 3.57
|
||||
ATOM 346 O STP 11 4.136 4.217 10.924 0.00 3.55
|
||||
ATOM 347 O STP 11 3.244 4.177 11.181 0.00 3.96
|
||||
ATOM 348 O STP 11 3.188 4.166 11.182 0.00 3.99
|
||||
ATOM 349 O STP 11 2.014 3.532 11.198 0.00 4.50
|
||||
ATOM 350 O STP 11 2.518 3.690 10.662 0.00 4.31
|
||||
ATOM 351 O STP 11 2.689 3.819 10.691 0.00 4.24
|
||||
ATOM 352 O STP 11 2.118 3.108 9.175 0.00 4.30
|
||||
ATOM 353 O STP 11 3.327 3.642 7.482 0.00 4.08
|
||||
ATOM 354 O STP 11 4.123 4.188 10.873 0.00 3.55
|
||||
ATOM 355 O STP 11 4.234 4.163 10.882 0.00 3.47
|
||||
ATOM 356 O STP 11 2.703 1.870 14.067 0.00 3.79
|
||||
ATOM 357 C STP 11 2.011 3.354 12.335 0.00 4.36
|
||||
ATOM 358 O STP 11 1.265 3.803 14.371 0.00 4.24
|
||||
ATOM 359 O STP 11 1.313 3.846 14.395 0.00 4.19
|
||||
ATOM 360 O STP 11 4.151 4.474 11.146 0.00 3.47
|
||||
ATOM 361 O STP 11 3.883 4.476 11.221 0.00 3.57
|
||||
ATOM 362 O STP 12 -12.188 31.839 16.593 0.00 3.49
|
||||
ATOM 363 O STP 12 -14.197 27.278 17.645 0.00 4.05
|
||||
ATOM 364 O STP 12 -14.250 26.710 18.687 0.00 4.47
|
||||
ATOM 365 O STP 12 -14.909 26.223 19.335 0.00 4.57
|
||||
ATOM 366 C STP 12 -14.382 24.675 18.050 0.00 3.53
|
||||
ATOM 367 O STP 12 -14.022 26.981 18.887 0.00 4.51
|
||||
ATOM 368 O STP 12 -13.149 28.055 17.189 0.00 3.54
|
||||
ATOM 369 O STP 12 -13.848 27.808 17.708 0.00 4.07
|
||||
ATOM 370 O STP 12 -13.798 28.442 17.460 0.00 3.88
|
||||
ATOM 371 O STP 12 -13.798 28.303 17.460 0.00 3.92
|
||||
ATOM 372 O STP 12 -13.804 28.284 17.472 0.00 3.93
|
||||
ATOM 373 O STP 12 -13.734 30.649 17.420 0.00 3.89
|
||||
ATOM 374 O STP 12 -13.444 31.621 17.292 0.00 4.09
|
||||
ATOM 375 O STP 12 -13.757 31.663 17.802 0.00 4.23
|
||||
ATOM 376 O STP 12 -12.392 31.711 16.849 0.00 3.60
|
||||
ATOM 377 O STP 12 -14.320 27.344 17.475 0.00 3.92
|
||||
ATOM 378 O STP 12 -14.498 27.355 17.384 0.00 3.78
|
||||
ATOM 168 O STP 3 21.608 9.684 14.132 0.00 3.86
|
||||
ATOM 169 C STP 3 19.314 10.586 9.512 0.00 3.90
|
||||
ATOM 170 C STP 3 19.143 10.766 9.300 0.00 4.01
|
||||
ATOM 171 O STP 3 22.337 10.819 11.219 0.00 4.13
|
||||
ATOM 172 O STP 3 21.322 10.417 10.839 0.00 3.73
|
||||
ATOM 173 O STP 3 22.223 9.452 12.843 0.00 4.32
|
||||
ATOM 174 C STP 3 20.438 9.717 10.950 0.00 3.59
|
||||
ATOM 175 C STP 3 19.317 10.526 9.567 0.00 3.87
|
||||
ATOM 176 C STP 3 20.347 9.733 10.882 0.00 3.58
|
||||
ATOM 177 O STP 3 20.400 9.647 10.930 0.00 3.55
|
||||
ATOM 178 C STP 3 18.480 10.647 8.623 0.00 3.95
|
||||
ATOM 179 C STP 3 18.473 10.489 8.873 0.00 3.90
|
||||
ATOM 180 C STP 3 19.091 10.740 9.309 0.00 4.00
|
||||
ATOM 181 C STP 3 19.039 10.663 9.363 0.00 3.98
|
||||
ATOM 182 C STP 3 18.698 10.488 9.792 0.00 3.67
|
||||
ATOM 183 C STP 3 20.605 6.618 21.102 0.00 3.76
|
||||
ATOM 184 C STP 3 14.943 10.866 4.541 0.00 4.51
|
||||
ATOM 185 O STP 3 14.875 10.843 4.459 0.00 4.53
|
||||
ATOM 186 O STP 3 14.864 10.355 4.722 0.00 4.07
|
||||
ATOM 187 C STP 3 18.270 10.051 6.298 0.00 3.72
|
||||
ATOM 188 C STP 3 17.917 10.225 9.354 0.00 3.49
|
||||
ATOM 189 C STP 3 14.939 11.399 5.926 0.00 4.03
|
||||
ATOM 190 C STP 3 16.088 11.832 6.354 0.00 4.19
|
||||
ATOM 191 C STP 3 17.345 11.079 8.062 0.00 3.54
|
||||
ATOM 192 C STP 3 14.302 11.614 6.290 0.00 3.81
|
||||
ATOM 193 C STP 3 14.169 11.576 6.426 0.00 3.68
|
||||
ATOM 194 C STP 3 21.260 9.781 14.385 0.00 3.65
|
||||
ATOM 195 O STP 3 19.082 9.114 16.906 0.00 3.51
|
||||
ATOM 196 C STP 3 23.299 6.241 21.535 0.00 4.32
|
||||
ATOM 197 C STP 3 19.211 8.868 16.477 0.00 3.41
|
||||
ATOM 198 O STP 3 19.141 9.065 16.855 0.00 3.52
|
||||
ATOM 199 C STP 3 20.411 8.950 16.497 0.00 4.01
|
||||
ATOM 200 C STP 3 21.278 7.286 15.271 0.00 3.95
|
||||
ATOM 201 C STP 3 21.737 8.273 15.966 0.00 4.55
|
||||
ATOM 202 C STP 3 19.545 9.253 17.348 0.00 3.83
|
||||
ATOM 203 C STP 3 19.605 9.305 17.253 0.00 3.89
|
||||
ATOM 204 C STP 3 19.361 9.202 17.087 0.00 3.71
|
||||
ATOM 205 O STP 3 21.824 7.092 13.097 0.00 4.01
|
||||
ATOM 206 O STP 3 21.005 6.678 13.902 0.00 3.49
|
||||
ATOM 207 C STP 3 21.887 7.048 14.721 0.00 4.32
|
||||
ATOM 208 O STP 3 21.396 7.252 12.616 0.00 3.62
|
||||
ATOM 209 C STP 3 13.282 11.035 4.472 0.00 4.30
|
||||
ATOM 210 O STP 3 13.297 11.009 4.410 0.00 4.33
|
||||
ATOM 211 C STP 3 13.187 11.021 4.702 0.00 4.11
|
||||
ATOM 212 C STP 3 12.553 11.402 3.811 0.00 4.29
|
||||
ATOM 213 C STP 3 12.615 11.331 3.695 0.00 4.37
|
||||
ATOM 214 C STP 3 16.085 11.834 6.357 0.00 4.19
|
||||
ATOM 215 C STP 3 15.342 12.249 7.345 0.00 3.56
|
||||
ATOM 216 C STP 3 14.506 12.196 7.034 0.00 3.62
|
||||
ATOM 217 C STP 3 14.353 12.486 7.796 0.00 3.41
|
||||
ATOM 218 C STP 3 21.576 8.462 17.094 0.00 4.39
|
||||
ATOM 219 C STP 3 21.237 8.164 17.688 0.00 3.98
|
||||
ATOM 220 C STP 3 19.823 9.314 17.205 0.00 3.96
|
||||
ATOM 221 C STP 3 19.842 9.288 17.195 0.00 3.97
|
||||
ATOM 222 C STP 3 19.813 9.293 17.207 0.00 3.96
|
||||
ATOM 223 C STP 3 23.114 7.517 18.754 0.00 4.38
|
||||
ATOM 224 C STP 3 23.216 7.267 19.612 0.00 4.27
|
||||
ATOM 225 C STP 3 21.455 7.159 19.578 0.00 3.62
|
||||
ATOM 226 C STP 3 19.601 8.988 17.728 0.00 3.65
|
||||
ATOM 227 C STP 3 20.637 6.657 21.076 0.00 3.77
|
||||
ATOM 228 C STP 3 21.991 6.742 21.095 0.00 3.92
|
||||
ATOM 229 C STP 3 20.614 6.661 21.080 0.00 3.77
|
||||
ATOM 230 O STP 3 13.277 10.973 4.430 0.00 4.29
|
||||
ATOM 231 C STP 3 13.182 11.064 3.370 0.00 4.59
|
||||
ATOM 232 O STP 3 13.287 11.012 4.386 0.00 4.34
|
||||
ATOM 233 C STP 3 12.716 11.267 3.730 0.00 4.38
|
||||
ATOM 234 C STP 3 20.578 6.679 21.067 0.00 3.75
|
||||
ATOM 235 C STP 3 20.573 6.576 21.121 0.00 3.74
|
||||
ATOM 236 O STP 3 19.279 10.317 17.326 0.00 3.47
|
||||
ATOM 237 C STP 3 19.218 10.275 17.340 0.00 3.46
|
||||
ATOM 238 O STP 4 -13.394 8.035 11.699 0.00 3.75
|
||||
ATOM 239 O STP 4 -13.866 8.149 12.756 0.00 4.22
|
||||
ATOM 240 O STP 4 -13.235 6.985 13.878 0.00 3.71
|
||||
ATOM 241 C STP 4 -13.396 13.376 12.554 0.00 3.64
|
||||
ATOM 242 O STP 4 -14.773 7.681 13.727 0.00 4.61
|
||||
ATOM 243 C STP 4 -14.552 8.323 12.854 0.00 4.64
|
||||
ATOM 244 C STP 4 -14.690 7.717 13.852 0.00 4.48
|
||||
ATOM 245 C STP 4 -13.947 10.342 9.126 0.00 3.72
|
||||
ATOM 246 C STP 4 -12.889 8.488 9.768 0.00 3.44
|
||||
ATOM 247 O STP 4 -14.059 10.991 9.026 0.00 3.83
|
||||
ATOM 248 C STP 4 -12.850 13.648 12.578 0.00 3.53
|
||||
ATOM 249 C STP 4 -12.635 13.830 12.726 0.00 3.42
|
||||
ATOM 250 C STP 4 -15.321 12.050 6.421 0.00 3.91
|
||||
ATOM 251 C STP 4 -15.149 12.299 5.990 0.00 3.77
|
||||
ATOM 252 C STP 4 -14.138 13.128 4.148 0.00 3.73
|
||||
ATOM 253 O STP 4 -13.842 12.966 4.202 0.00 3.54
|
||||
ATOM 254 C STP 4 -14.202 12.998 4.431 0.00 3.63
|
||||
ATOM 255 C STP 4 -15.071 12.945 11.123 0.00 4.55
|
||||
ATOM 256 C STP 4 -15.181 12.284 7.101 0.00 3.70
|
||||
ATOM 257 C STP 4 -14.069 13.525 10.889 0.00 4.05
|
||||
ATOM 258 C STP 4 -14.486 12.345 9.698 0.00 4.10
|
||||
ATOM 259 C STP 4 -15.581 11.691 7.702 0.00 4.30
|
||||
ATOM 260 C STP 4 -13.744 12.589 9.720 0.00 3.59
|
||||
ATOM 261 C STP 4 -13.903 13.601 10.918 0.00 3.98
|
||||
ATOM 262 C STP 4 -13.004 13.765 11.916 0.00 3.53
|
||||
ATOM 263 C STP 4 -12.804 14.399 11.014 0.00 3.51
|
||||
ATOM 264 O STP 4 -14.691 7.701 13.857 0.00 4.48
|
||||
ATOM 265 O STP 4 -14.353 7.367 13.918 0.00 4.32
|
||||
ATOM 266 O STP 4 -14.766 7.663 13.746 0.00 4.60
|
||||
ATOM 267 C STP 4 -13.822 14.302 10.714 0.00 3.55
|
||||
ATOM 268 C STP 4 -12.793 14.411 11.014 0.00 3.51
|
||||
ATOM 269 O STP 5 16.547 23.639 13.890 0.00 4.14
|
||||
ATOM 270 O STP 5 16.092 23.630 14.033 0.00 4.24
|
||||
ATOM 271 C STP 5 15.859 23.404 14.170 0.00 4.10
|
||||
ATOM 272 C STP 5 15.557 23.398 14.576 0.00 4.15
|
||||
ATOM 273 O STP 5 16.011 22.871 13.482 0.00 3.59
|
||||
ATOM 274 C STP 5 15.928 23.207 13.765 0.00 3.90
|
||||
ATOM 275 O STP 5 17.691 22.245 18.072 0.00 3.56
|
||||
ATOM 276 O STP 5 19.529 21.954 18.755 0.00 4.34
|
||||
ATOM 277 C STP 5 15.011 22.229 15.825 0.00 3.58
|
||||
ATOM 278 O STP 5 15.135 20.552 18.741 0.00 3.44
|
||||
ATOM 279 O STP 5 19.253 21.725 18.788 0.00 4.16
|
||||
ATOM 280 O STP 5 17.650 21.048 18.652 0.00 3.48
|
||||
ATOM 281 O STP 5 16.195 21.162 18.168 0.00 3.43
|
||||
ATOM 282 O STP 5 15.398 20.983 17.666 0.00 3.45
|
||||
ATOM 283 O STP 5 15.138 20.557 18.735 0.00 3.44
|
||||
ATOM 284 O STP 5 16.943 21.983 17.981 0.00 3.42
|
||||
ATOM 285 O STP 5 15.182 22.714 15.737 0.00 3.78
|
||||
ATOM 286 O STP 5 15.741 24.064 14.855 0.00 4.60
|
||||
ATOM 287 O STP 5 15.109 20.220 19.179 0.00 3.40
|
||||
ATOM 288 O STP 6 -10.865 18.249 0.469 0.00 4.11
|
||||
ATOM 289 O STP 6 -9.803 18.840 1.772 0.00 3.43
|
||||
ATOM 290 O STP 6 -11.664 16.564 0.901 0.00 3.69
|
||||
ATOM 291 O STP 6 -10.854 18.060 0.590 0.00 3.96
|
||||
ATOM 292 C STP 6 -9.018 19.707 1.368 0.00 3.86
|
||||
ATOM 293 O STP 6 -9.656 19.088 1.638 0.00 3.56
|
||||
ATOM 294 O STP 6 -10.831 18.316 0.411 0.00 4.14
|
||||
ATOM 295 C STP 6 -8.858 20.212 1.689 0.00 3.70
|
||||
ATOM 296 C STP 6 -8.626 20.731 1.519 0.00 3.88
|
||||
ATOM 297 O STP 6 -9.829 18.933 1.649 0.00 3.53
|
||||
ATOM 298 C STP 6 -12.817 19.837 -0.592 0.00 4.00
|
||||
ATOM 299 O STP 6 -10.800 18.318 0.530 0.00 4.08
|
||||
ATOM 300 O STP 6 -9.908 18.876 1.592 0.00 3.54
|
||||
ATOM 301 O STP 6 -11.221 20.512 -0.292 0.00 3.59
|
||||
ATOM 302 O STP 6 -8.604 20.710 1.295 0.00 4.00
|
||||
ATOM 303 O STP 6 -8.165 20.787 0.269 0.00 4.57
|
||||
ATOM 304 O STP 6 -8.676 20.220 0.368 0.00 4.52
|
||||
ATOM 305 O STP 7 0.606 30.613 17.291 0.00 3.76
|
||||
ATOM 306 O STP 7 0.349 29.933 16.102 0.00 3.64
|
||||
ATOM 307 O STP 7 0.398 29.825 16.006 0.00 3.59
|
||||
ATOM 308 O STP 7 0.310 30.058 15.886 0.00 3.64
|
||||
ATOM 309 O STP 7 -2.704 33.369 14.954 0.00 3.46
|
||||
ATOM 310 O STP 7 0.267 30.094 15.812 0.00 3.62
|
||||
ATOM 311 O STP 7 0.297 30.167 15.803 0.00 3.64
|
||||
ATOM 312 O STP 7 -1.603 34.311 14.914 0.00 4.52
|
||||
ATOM 313 O STP 7 -1.370 34.089 14.976 0.00 4.40
|
||||
ATOM 314 O STP 7 0.328 30.306 15.653 0.00 3.60
|
||||
ATOM 315 O STP 7 0.297 30.561 15.738 0.00 3.64
|
||||
ATOM 316 O STP 7 -0.300 32.461 15.359 0.00 3.76
|
||||
ATOM 317 O STP 7 -1.581 33.922 14.529 0.00 4.09
|
||||
ATOM 318 O STP 7 -2.185 34.279 14.137 0.00 4.26
|
||||
ATOM 319 O STP 7 -3.286 34.022 12.999 0.00 4.08
|
||||
ATOM 320 O STP 7 -3.344 34.741 12.491 0.00 4.54
|
||||
ATOM 321 C STP 8 -14.456 28.897 9.357 0.00 3.95
|
||||
ATOM 322 C STP 8 -13.802 30.114 10.708 0.00 3.44
|
||||
ATOM 323 C STP 8 -14.824 28.441 8.989 0.00 4.23
|
||||
ATOM 324 C STP 8 -13.008 26.082 10.497 0.00 3.45
|
||||
ATOM 325 C STP 8 -14.169 30.414 7.585 0.00 4.49
|
||||
ATOM 326 O STP 8 -13.292 25.512 10.645 0.00 3.56
|
||||
ATOM 327 O STP 8 -16.281 25.248 9.782 0.00 3.64
|
||||
ATOM 328 O STP 8 -13.777 25.706 9.765 0.00 4.01
|
||||
ATOM 329 O STP 8 -15.422 24.602 9.978 0.00 3.53
|
||||
ATOM 330 O STP 8 -13.889 25.617 9.542 0.00 4.12
|
||||
ATOM 331 O STP 8 -13.906 25.623 9.573 0.00 4.13
|
||||
ATOM 332 O STP 8 -15.206 25.827 9.088 0.00 4.26
|
||||
ATOM 333 O STP 8 -13.401 24.066 10.900 0.00 3.67
|
||||
ATOM 334 C STP 8 -13.617 23.729 11.105 0.00 3.58
|
||||
ATOM 335 C STP 8 -14.727 26.185 8.926 0.00 4.51
|
||||
ATOM 336 C STP 8 -14.636 26.121 9.005 0.00 4.46
|
||||
ATOM 337 O STP 8 -14.732 26.170 8.943 0.00 4.50
|
||||
ATOM 338 C STP 8 -13.644 23.175 11.257 0.00 3.43
|
||||
ATOM 339 O STP 9 -6.625 24.421 30.057 0.00 3.72
|
||||
ATOM 340 O STP 9 -5.799 26.309 29.404 0.00 4.28
|
||||
ATOM 341 O STP 9 -6.778 24.418 30.031 0.00 3.69
|
||||
ATOM 342 O STP 9 -8.308 22.685 29.725 0.00 3.61
|
||||
ATOM 343 O STP 9 -7.037 21.813 30.245 0.00 3.44
|
||||
ATOM 344 C STP 9 -10.258 22.548 28.497 0.00 4.05
|
||||
ATOM 345 C STP 9 -9.562 22.615 29.037 0.00 3.80
|
||||
ATOM 346 C STP 9 -7.102 21.786 30.244 0.00 3.44
|
||||
ATOM 347 C STP 9 -8.874 22.184 29.811 0.00 3.72
|
||||
ATOM 348 C STP 9 -9.179 22.095 30.112 0.00 3.56
|
||||
ATOM 349 C STP 9 -9.225 22.114 29.661 0.00 3.78
|
||||
ATOM 350 C STP 9 -6.839 21.824 30.201 0.00 3.40
|
||||
ATOM 351 O STP 9 -6.761 22.668 29.984 0.00 3.54
|
||||
ATOM 352 O STP 9 -6.848 22.141 30.159 0.00 3.46
|
||||
ATOM 353 O STP 9 -6.421 23.405 30.062 0.00 3.58
|
||||
ATOM 354 O STP 9 -5.071 24.416 29.230 0.00 3.41
|
||||
ATOM 355 O STP 9 -4.870 26.897 28.843 0.00 4.69
|
||||
ATOM 356 O STP 10 7.964 27.871 24.200 0.00 3.67
|
||||
ATOM 357 O STP 10 9.060 27.846 24.971 0.00 4.48
|
||||
ATOM 358 O STP 10 8.457 27.440 25.735 0.00 3.83
|
||||
ATOM 359 O STP 10 8.568 27.505 25.590 0.00 3.93
|
||||
ATOM 360 O STP 10 8.418 27.411 25.750 0.00 3.79
|
||||
ATOM 361 O STP 10 9.084 27.764 24.955 0.00 4.46
|
||||
ATOM 362 O STP 10 10.654 26.047 25.364 0.00 3.76
|
||||
ATOM 363 O STP 10 10.424 27.853 24.712 0.00 4.67
|
||||
ATOM 364 O STP 10 9.439 27.576 24.860 0.00 4.44
|
||||
ATOM 365 O STP 10 10.404 26.714 24.932 0.00 4.18
|
||||
ATOM 366 O STP 10 10.731 27.817 24.294 0.00 4.46
|
||||
ATOM 367 O STP 10 10.476 26.400 24.885 0.00 4.02
|
||||
ATOM 368 O STP 10 11.588 27.014 23.248 0.00 3.77
|
||||
ATOM 369 O STP 10 11.536 26.189 23.460 0.00 3.42
|
||||
ATOM 370 O STP 10 8.935 27.351 24.682 0.00 4.15
|
||||
ATOM 371 O STP 10 10.729 25.699 25.632 0.00 3.55
|
||||
ATOM 372 O STP 10 10.887 25.711 25.706 0.00 3.52
|
||||
ATOM 373 O STP 10 10.424 26.232 24.837 0.00 3.90
|
||||
ATOM 374 O STP 10 8.612 26.736 24.470 0.00 3.66
|
||||
ATOM 375 O STP 11 -6.365 24.332 39.128 0.00 4.28
|
||||
ATOM 376 O STP 11 -6.009 21.659 39.280 0.00 4.69
|
||||
ATOM 377 O STP 11 -5.987 21.597 39.224 0.00 4.67
|
||||
ATOM 378 C STP 11 -6.191 22.298 37.656 0.00 3.79
|
||||
ATOM 379 O STP 11 -6.290 22.862 37.242 0.00 3.57
|
||||
ATOM 380 C STP 11 -6.076 21.951 37.687 0.00 3.87
|
||||
ATOM 381 O STP 11 -4.027 21.397 38.848 0.00 3.60
|
||||
ATOM 382 O STP 11 -5.569 19.993 39.101 0.00 4.01
|
||||
ATOM 383 C STP 11 -6.315 20.503 39.256 0.00 4.60
|
||||
ATOM 384 C STP 11 -6.095 21.897 37.670 0.00 3.85
|
||||
ATOM 385 C STP 11 -6.531 20.110 38.511 0.00 4.14
|
||||
ATOM 386 O STP 11 -5.839 22.040 37.133 0.00 3.50
|
||||
ATOM 387 O STP 11 -6.021 22.227 37.054 0.00 3.55
|
||||
ATOM 388 O STP 11 -6.062 21.968 37.603 0.00 3.83
|
||||
ATOM 389 O STP 11 -8.206 18.652 36.918 0.00 3.45
|
||||
ATOM 390 O STP 11 -8.120 18.521 37.184 0.00 3.65
|
||||
ATOM 391 C STP 11 -6.229 19.490 37.843 0.00 3.48
|
||||
ATOM 392 O STP 11 -9.377 17.540 38.316 0.00 4.06
|
||||
ATOM 393 C STP 11 -9.701 17.858 38.776 0.00 4.51
|
||||
ATOM 394 O STP 12 3.065 1.680 14.257 0.00 3.59
|
||||
ATOM 395 O STP 12 -0.262 5.672 13.713 0.00 3.61
|
||||
ATOM 396 O STP 12 0.191 4.442 13.421 0.00 4.24
|
||||
ATOM 397 O STP 12 2.560 3.835 10.859 0.00 4.30
|
||||
ATOM 398 O STP 12 -0.316 5.894 13.740 0.00 3.52
|
||||
ATOM 399 O STP 12 3.457 4.032 6.967 0.00 3.95
|
||||
ATOM 400 O STP 12 2.663 3.891 10.841 0.00 4.26
|
||||
ATOM 401 O STP 12 4.096 4.245 10.995 0.00 3.57
|
||||
ATOM 402 O STP 12 4.136 4.217 10.924 0.00 3.55
|
||||
ATOM 403 O STP 12 3.244 4.177 11.181 0.00 3.96
|
||||
ATOM 404 O STP 12 3.188 4.166 11.182 0.00 3.99
|
||||
ATOM 405 O STP 12 2.014 3.532 11.198 0.00 4.50
|
||||
ATOM 406 O STP 12 2.518 3.690 10.662 0.00 4.31
|
||||
ATOM 407 O STP 12 2.689 3.819 10.691 0.00 4.24
|
||||
ATOM 408 O STP 12 2.118 3.108 9.175 0.00 4.30
|
||||
ATOM 409 O STP 12 3.327 3.642 7.482 0.00 4.08
|
||||
ATOM 410 O STP 12 4.123 4.188 10.873 0.00 3.55
|
||||
ATOM 411 O STP 12 4.234 4.163 10.882 0.00 3.47
|
||||
ATOM 412 O STP 12 2.703 1.870 14.067 0.00 3.79
|
||||
ATOM 413 C STP 12 2.011 3.354 12.335 0.00 4.36
|
||||
ATOM 414 O STP 12 1.265 3.803 14.371 0.00 4.24
|
||||
ATOM 415 O STP 12 1.313 3.846 14.395 0.00 4.19
|
||||
ATOM 416 O STP 12 4.151 4.474 11.146 0.00 3.47
|
||||
ATOM 417 O STP 12 3.883 4.476 11.221 0.00 3.57
|
||||
ATOM 418 O STP 13 -12.188 31.839 16.593 0.00 3.49
|
||||
ATOM 419 O STP 13 -13.844 30.372 17.279 0.00 3.73
|
||||
ATOM 420 O STP 13 -14.197 27.278 17.645 0.00 4.05
|
||||
ATOM 421 O STP 13 -14.250 26.710 18.687 0.00 4.47
|
||||
ATOM 422 O STP 13 -14.909 26.223 19.335 0.00 4.57
|
||||
ATOM 423 C STP 13 -14.382 24.675 18.050 0.00 3.53
|
||||
ATOM 424 O STP 13 -14.022 26.981 18.887 0.00 4.51
|
||||
ATOM 425 O STP 13 -13.149 28.055 17.189 0.00 3.54
|
||||
ATOM 426 O STP 13 -13.848 27.808 17.708 0.00 4.07
|
||||
ATOM 427 O STP 13 -13.798 28.442 17.460 0.00 3.88
|
||||
ATOM 428 O STP 13 -13.798 28.303 17.460 0.00 3.92
|
||||
ATOM 429 O STP 13 -13.804 28.284 17.472 0.00 3.93
|
||||
ATOM 430 O STP 13 -13.734 30.649 17.420 0.00 3.89
|
||||
ATOM 431 O STP 13 -13.444 31.621 17.292 0.00 4.09
|
||||
ATOM 432 O STP 13 -13.757 31.663 17.802 0.00 4.23
|
||||
ATOM 433 O STP 13 -12.392 31.711 16.849 0.00 3.60
|
||||
ATOM 434 C STP 13 -14.327 27.424 17.420 0.00 3.87
|
||||
ATOM 435 O STP 13 -14.320 27.344 17.475 0.00 3.92
|
||||
ATOM 436 O STP 13 -14.498 27.355 17.384 0.00 3.78
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of alpha spheres : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9820
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5960
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.1384
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.0832
|
||||
HEADER 6 - Hydrophobicity Score : 10.6250
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 3.3750
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 188.7581
|
||||
HEADER 10 -Pocket volume (convex hull) : 5.5840
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 190.2617
|
||||
HEADER 10 - Pocket volume (convex hull) : 5.5840
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 0
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of V. Vertices : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9820
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5960
|
||||
HEADER 5 - Mean B-factor : 0.1384
|
||||
HEADER 5 - Mean B-factor : 0.0832
|
||||
HEADER 6 - Hydrophobicity Score : 10.6250
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 3.3750
|
||||
HEADER 9 - Real volume (approximation) : 188.7581
|
||||
HEADER 9 - Real volume (approximation) : 190.2617
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 0
|
||||
|
||||
@@ -3,43 +3,37 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 11:
|
||||
HEADER 0 - Pocket Score : -0.0850
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of alpha spheres : 24
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9413
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6305
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4193
|
||||
HEADER 6 - Hydrophobicity Score : 1.2857
|
||||
HEADER 0 - Pocket Score : -0.0709
|
||||
HEADER 1 - Drug Score : 0.0005
|
||||
HEADER 2 - Number of alpha spheres : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9530
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5838
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4039
|
||||
HEADER 6 - Hydrophobicity Score : -8.6667
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 3.5714
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 314.7152
|
||||
HEADER 10 -Pocket volume (convex hull) : 23.7268
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0417
|
||||
ATOM 905 CG GLN A 133 5.839 1.301 12.015 0.00 0.00 C 0
|
||||
ATOM 900 N GLN A 133 6.065 3.614 13.906 0.65 2.19 N 0
|
||||
ATOM 899 O GLY A 132 5.184 4.004 15.981 0.41 9.64 O 0
|
||||
ATOM 901 CA GLN A 133 6.602 2.274 14.225 0.00 0.00 C 0
|
||||
ATOM 288 CB SER A 50 -2.318 6.388 16.587 0.00 0.00 C 0
|
||||
ATOM 266 OE1 GLU A 47 2.544 7.847 14.341 0.46 3.21 O 0
|
||||
ATOM 289 OG SER A 50 -1.198 5.792 17.193 0.42 8.57 O 0
|
||||
ATOM 254 CD ARG A 46 -1.055 7.401 10.651 0.00 0.00 C 0
|
||||
ATOM 267 OE2 GLU A 47 2.264 7.922 12.168 0.62 2.14 O 0
|
||||
ATOM 256 CZ ARG A 46 0.655 7.138 8.868 0.00 0.00 C 0
|
||||
ATOM 258 NH2 ARG A 46 1.902 7.340 8.454 0.00 0.00 N 0
|
||||
ATOM 251 O ARG A 46 -2.341 8.640 14.586 0.42 1.07 O 0
|
||||
ATOM 877 O SER A 129 4.713 7.157 9.023 0.00 0.00 O 0
|
||||
ATOM 885 CG MET A 130 7.387 4.013 7.315 0.00 0.00 C 0
|
||||
ATOM 879 OG SER A 129 5.275 7.233 5.546 0.00 0.00 O 0
|
||||
ATOM 883 O MET A 130 7.577 4.779 11.583 0.00 0.00 O 0
|
||||
ATOM 881 CA MET A 130 7.027 5.523 9.334 0.00 0.00 C 0
|
||||
ATOM 897 CA GLY A 132 5.029 5.773 14.338 0.00 0.00 C 0
|
||||
ATOM 255 NE ARG A 46 0.290 7.541 10.087 0.49 1.09 N 0
|
||||
ATOM 908 NE2 GLN A 133 6.088 1.519 9.608 0.00 0.00 N 0
|
||||
ATOM 257 NH1 ARG A 46 -0.217 6.541 8.063 0.00 0.00 N 0
|
||||
ATOM 898 C GLY A 132 5.444 4.381 14.811 0.00 0.00 C 0
|
||||
ATOM 896 N GLY A 132 5.940 6.411 13.397 0.00 0.00 N 0
|
||||
HEADER 8 - Amino Acid based volume Score : 3.3333
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 327.2880
|
||||
HEADER 10 - Pocket volume (convex hull) : 18.5031
|
||||
HEADER 11 - Charge Score : -1
|
||||
HEADER 12 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 7
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.3684
|
||||
ATOM 1248 O GLY A 177 -7.087 25.609 35.109 0.58 3.21 O 0
|
||||
ATOM 1263 CG PRO A 179 -9.842 23.072 36.977 0.00 0.00 C 0
|
||||
ATOM 1233 O ASP A 175 -2.967 23.964 36.554 0.52 6.43 O 0
|
||||
ATOM 1241 O THR A 176 -5.738 27.556 36.386 0.54 9.64 O 0
|
||||
ATOM 1262 CB PRO A 179 -9.732 21.711 36.429 0.00 0.00 C 0
|
||||
ATOM 1106 OE2 GLU A 158 -2.440 19.673 41.584 0.00 0.00 O 0
|
||||
ATOM 1111 CB GLN A 159 -3.563 19.835 35.636 0.00 0.00 C 0
|
||||
ATOM 1259 CA PRO A 179 -8.962 21.849 35.105 0.00 0.00 C 0
|
||||
ATOM 1107 N GLN A 159 -2.228 18.673 37.326 0.63 2.19 N 0
|
||||
ATOM 1062 CE LYS A 153 -5.591 16.089 38.200 0.00 0.00 C 0
|
||||
ATOM 1114 OE1 GLN A 159 -6.210 19.893 34.388 0.76 2.14 O 0
|
||||
ATOM 1113 CD GLN A 159 -5.304 20.600 33.983 0.00 0.00 C 0
|
||||
ATOM 1273 N GLY A 181 -9.984 17.239 34.316 0.59 3.28 N 0
|
||||
ATOM 1265 N MET A 180 -8.985 19.796 33.754 0.61 1.09 N 0
|
||||
ATOM 1061 CD LYS A 153 -4.956 16.412 36.840 0.00 0.00 C 0
|
||||
ATOM 1274 CA GLY A 181 -10.573 15.994 34.761 0.00 0.00 C 0
|
||||
ATOM 1276 O GLY A 181 -9.088 14.413 35.748 0.70 5.36 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,43 +4,38 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 11:
|
||||
HEADER 0 - Pocket Score : -0.0850
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of V. Vertices : 24
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9413
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6305
|
||||
HEADER 5 - Mean B-factor : 0.4193
|
||||
HEADER 6 - Hydrophobicity Score : 1.2857
|
||||
HEADER 0 - Pocket Score : -0.0709
|
||||
HEADER 1 - Drug Score : 0.0005
|
||||
HEADER 2 - Number of V. Vertices : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9530
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5838
|
||||
HEADER 5 - Mean B-factor : 0.4039
|
||||
HEADER 6 - Hydrophobicity Score : -8.6667
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 3.5714
|
||||
HEADER 9 - Real volume (approximation) : 314.7152
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0417
|
||||
ATOM 1 O STP 11 3.065 1.680 14.257 0.00 3.59
|
||||
ATOM 2 O STP 11 -0.262 5.672 13.713 0.00 3.61
|
||||
ATOM 3 O STP 11 0.191 4.442 13.421 0.00 4.24
|
||||
ATOM 4 O STP 11 2.560 3.835 10.859 0.00 4.30
|
||||
ATOM 5 O STP 11 -0.316 5.894 13.740 0.00 3.52
|
||||
ATOM 6 O STP 11 3.457 4.032 6.967 0.00 3.95
|
||||
ATOM 7 O STP 11 2.663 3.891 10.841 0.00 4.26
|
||||
ATOM 8 O STP 11 4.096 4.245 10.995 0.00 3.57
|
||||
ATOM 9 O STP 11 4.136 4.217 10.924 0.00 3.55
|
||||
ATOM 10 O STP 11 3.244 4.177 11.181 0.00 3.96
|
||||
ATOM 11 O STP 11 3.188 4.166 11.182 0.00 3.99
|
||||
ATOM 12 O STP 11 2.014 3.532 11.198 0.00 4.50
|
||||
ATOM 13 O STP 11 2.518 3.690 10.662 0.00 4.31
|
||||
ATOM 14 O STP 11 2.689 3.819 10.691 0.00 4.24
|
||||
ATOM 15 O STP 11 2.118 3.108 9.175 0.00 4.30
|
||||
ATOM 16 O STP 11 3.327 3.642 7.482 0.00 4.08
|
||||
ATOM 17 O STP 11 4.123 4.188 10.873 0.00 3.55
|
||||
ATOM 18 O STP 11 4.234 4.163 10.882 0.00 3.47
|
||||
ATOM 19 O STP 11 2.703 1.870 14.067 0.00 3.79
|
||||
ATOM 20 C STP 11 2.011 3.354 12.335 0.00 4.36
|
||||
ATOM 21 O STP 11 1.265 3.803 14.371 0.00 4.24
|
||||
ATOM 22 O STP 11 1.313 3.846 14.395 0.00 4.19
|
||||
ATOM 23 O STP 11 4.151 4.474 11.146 0.00 3.47
|
||||
ATOM 24 O STP 11 3.883 4.476 11.221 0.00 3.57
|
||||
HEADER 8 - Volume Score : 3.3333
|
||||
HEADER 9 - Real volume (approximation) : 327.2880
|
||||
HEADER 10 - Charge Score : -1
|
||||
HEADER 11 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 7
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.3684
|
||||
ATOM 1 O STP 11 -6.365 24.332 39.128 0.00 4.28
|
||||
ATOM 2 O STP 11 -6.009 21.659 39.280 0.00 4.69
|
||||
ATOM 3 O STP 11 -5.987 21.597 39.224 0.00 4.67
|
||||
ATOM 4 C STP 11 -6.191 22.298 37.656 0.00 3.79
|
||||
ATOM 5 O STP 11 -6.290 22.862 37.242 0.00 3.57
|
||||
ATOM 6 C STP 11 -6.076 21.951 37.687 0.00 3.87
|
||||
ATOM 7 O STP 11 -4.027 21.397 38.848 0.00 3.60
|
||||
ATOM 8 O STP 11 -5.569 19.993 39.101 0.00 4.01
|
||||
ATOM 9 C STP 11 -6.315 20.503 39.256 0.00 4.60
|
||||
ATOM 10 C STP 11 -6.095 21.897 37.670 0.00 3.85
|
||||
ATOM 11 C STP 11 -6.531 20.110 38.511 0.00 4.14
|
||||
ATOM 12 O STP 11 -5.839 22.040 37.133 0.00 3.50
|
||||
ATOM 13 O STP 11 -6.021 22.227 37.054 0.00 3.55
|
||||
ATOM 14 O STP 11 -6.062 21.968 37.603 0.00 3.83
|
||||
ATOM 15 O STP 11 -8.206 18.652 36.918 0.00 3.45
|
||||
ATOM 16 O STP 11 -8.120 18.521 37.184 0.00 3.65
|
||||
ATOM 17 C STP 11 -6.229 19.490 37.843 0.00 3.48
|
||||
ATOM 18 O STP 11 -9.377 17.540 38.316 0.00 4.06
|
||||
ATOM 19 C STP 11 -9.701 17.858 38.776 0.00 4.51
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,35 +3,43 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 12:
|
||||
HEADER 0 - Pocket Score : -0.0943
|
||||
HEADER 0 - Pocket Score : -0.0850
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of alpha spheres : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9685
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4690
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6813
|
||||
HEADER 6 - Hydrophobicity Score : 17.1250
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 4.3750
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 258.9960
|
||||
HEADER 10 -Pocket volume (convex hull) : 6.1907
|
||||
HEADER 2 - Number of alpha spheres : 24
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9413
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6305
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2519
|
||||
HEADER 6 - Hydrophobicity Score : 1.2857
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 3.5714
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 318.5220
|
||||
HEADER 10 - Pocket volume (convex hull) : 23.7268
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0588
|
||||
ATOM 546 OD1 ASN A 83 -9.060 30.353 17.010 0.00 0.00 O 0
|
||||
ATOM 564 OE1 GLN A 85 -11.154 34.993 17.665 0.00 0.00 O 0
|
||||
ATOM 561 CB GLN A 85 -9.191 33.552 16.094 0.00 0.00 C 0
|
||||
ATOM 1635 OE1 GLU A 223 -12.191 29.432 14.068 0.69 6.43 O 0
|
||||
ATOM 1624 O VAL A 222 -16.483 24.967 15.232 0.41 9.64 O 0
|
||||
ATOM 536 O PRO A 82 -10.987 25.587 15.850 0.58 5.36 O 0
|
||||
ATOM 1633 CG GLU A 223 -13.156 27.273 13.733 0.00 0.00 C 0
|
||||
ATOM 1640 O LYS A 224 -17.476 29.652 17.739 0.00 0.00 O 0
|
||||
ATOM 531 CG2 ILE A 81 -11.338 23.371 19.262 0.00 0.00 C 0
|
||||
ATOM 1617 CD2 PHE A 221 -15.287 21.681 19.679 0.00 0.00 C 0
|
||||
ATOM 1614 CB PHE A 221 -14.726 21.255 17.261 0.00 0.00 C 0
|
||||
ATOM 547 ND2 ASN A 83 -10.255 29.459 18.675 0.00 0.00 N 0
|
||||
ATOM 1638 CA LYS A 224 -16.885 29.440 15.328 0.00 0.00 C 0
|
||||
ATOM 1641 CB LYS A 224 -16.523 30.812 14.719 0.00 0.00 C 0
|
||||
ATOM 1629 CA GLU A 223 -15.616 27.088 13.785 0.00 0.00 C 0
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0417
|
||||
ATOM 905 CG GLN A 133 5.839 1.301 12.015 0.00 0.00 C 0
|
||||
ATOM 900 N GLN A 133 6.065 3.614 13.906 0.65 2.19 N 0
|
||||
ATOM 899 O GLY A 132 5.184 4.004 15.981 0.41 9.64 O 0
|
||||
ATOM 901 CA GLN A 133 6.602 2.274 14.225 0.00 0.00 C 0
|
||||
ATOM 288 CB SER A 50 -2.318 6.388 16.587 0.00 0.00 C 0
|
||||
ATOM 266 OE1 GLU A 47 2.544 7.847 14.341 0.46 3.21 O 0
|
||||
ATOM 289 OG SER A 50 -1.198 5.792 17.193 0.42 8.57 O 0
|
||||
ATOM 254 CD ARG A 46 -1.055 7.401 10.651 0.00 0.00 C 0
|
||||
ATOM 267 OE2 GLU A 47 2.264 7.922 12.168 0.62 2.14 O 0
|
||||
ATOM 256 CZ ARG A 46 0.655 7.138 8.868 0.00 0.00 C 0
|
||||
ATOM 258 NH2 ARG A 46 1.902 7.340 8.454 0.00 0.00 N 0
|
||||
ATOM 251 O ARG A 46 -2.341 8.640 14.586 0.42 1.07 O 0
|
||||
ATOM 877 O SER A 129 4.713 7.157 9.023 0.00 0.00 O 0
|
||||
ATOM 885 CG MET A 130 7.387 4.013 7.315 0.00 0.00 C 0
|
||||
ATOM 879 OG SER A 129 5.275 7.233 5.546 0.00 0.00 O 0
|
||||
ATOM 883 O MET A 130 7.577 4.779 11.583 0.00 0.00 O 0
|
||||
ATOM 881 CA MET A 130 7.027 5.523 9.334 0.00 0.00 C 0
|
||||
ATOM 897 CA GLY A 132 5.029 5.773 14.338 0.00 0.00 C 0
|
||||
ATOM 255 NE ARG A 46 0.290 7.541 10.087 0.49 1.09 N 0
|
||||
ATOM 908 NE2 GLN A 133 6.088 1.519 9.608 0.00 0.00 N 0
|
||||
ATOM 257 NH1 ARG A 46 -0.217 6.541 8.063 0.00 0.00 N 0
|
||||
ATOM 898 C GLY A 132 5.444 4.381 14.811 0.00 0.00 C 0
|
||||
ATOM 896 N GLY A 132 5.940 6.411 13.397 0.00 0.00 N 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,36 +4,43 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 12:
|
||||
HEADER 0 - Pocket Score : -0.0943
|
||||
HEADER 0 - Pocket Score : -0.0850
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of V. Vertices : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9685
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4690
|
||||
HEADER 5 - Mean B-factor : 0.6813
|
||||
HEADER 6 - Hydrophobicity Score : 17.1250
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 4.3750
|
||||
HEADER 9 - Real volume (approximation) : 258.9960
|
||||
HEADER 2 - Number of V. Vertices : 24
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9413
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6305
|
||||
HEADER 5 - Mean B-factor : 0.2519
|
||||
HEADER 6 - Hydrophobicity Score : 1.2857
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 3.5714
|
||||
HEADER 9 - Real volume (approximation) : 318.5220
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0588
|
||||
ATOM 1 O STP 12 -12.188 31.839 16.593 0.00 3.49
|
||||
ATOM 2 O STP 12 -14.197 27.278 17.645 0.00 4.05
|
||||
ATOM 3 O STP 12 -14.250 26.710 18.687 0.00 4.47
|
||||
ATOM 4 O STP 12 -14.909 26.223 19.335 0.00 4.57
|
||||
ATOM 5 C STP 12 -14.382 24.675 18.050 0.00 3.53
|
||||
ATOM 6 O STP 12 -14.022 26.981 18.887 0.00 4.51
|
||||
ATOM 7 O STP 12 -13.149 28.055 17.189 0.00 3.54
|
||||
ATOM 8 O STP 12 -13.848 27.808 17.708 0.00 4.07
|
||||
ATOM 9 O STP 12 -13.798 28.442 17.460 0.00 3.88
|
||||
ATOM 10 O STP 12 -13.798 28.303 17.460 0.00 3.92
|
||||
ATOM 11 O STP 12 -13.804 28.284 17.472 0.00 3.93
|
||||
ATOM 12 O STP 12 -13.734 30.649 17.420 0.00 3.89
|
||||
ATOM 13 O STP 12 -13.444 31.621 17.292 0.00 4.09
|
||||
ATOM 14 O STP 12 -13.757 31.663 17.802 0.00 4.23
|
||||
ATOM 15 O STP 12 -12.392 31.711 16.849 0.00 3.60
|
||||
ATOM 16 O STP 12 -14.320 27.344 17.475 0.00 3.92
|
||||
ATOM 17 O STP 12 -14.498 27.355 17.384 0.00 3.78
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0417
|
||||
ATOM 1 O STP 12 3.065 1.680 14.257 0.00 3.59
|
||||
ATOM 2 O STP 12 -0.262 5.672 13.713 0.00 3.61
|
||||
ATOM 3 O STP 12 0.191 4.442 13.421 0.00 4.24
|
||||
ATOM 4 O STP 12 2.560 3.835 10.859 0.00 4.30
|
||||
ATOM 5 O STP 12 -0.316 5.894 13.740 0.00 3.52
|
||||
ATOM 6 O STP 12 3.457 4.032 6.967 0.00 3.95
|
||||
ATOM 7 O STP 12 2.663 3.891 10.841 0.00 4.26
|
||||
ATOM 8 O STP 12 4.096 4.245 10.995 0.00 3.57
|
||||
ATOM 9 O STP 12 4.136 4.217 10.924 0.00 3.55
|
||||
ATOM 10 O STP 12 3.244 4.177 11.181 0.00 3.96
|
||||
ATOM 11 O STP 12 3.188 4.166 11.182 0.00 3.99
|
||||
ATOM 12 O STP 12 2.014 3.532 11.198 0.00 4.50
|
||||
ATOM 13 O STP 12 2.518 3.690 10.662 0.00 4.31
|
||||
ATOM 14 O STP 12 2.689 3.819 10.691 0.00 4.24
|
||||
ATOM 15 O STP 12 2.118 3.108 9.175 0.00 4.30
|
||||
ATOM 16 O STP 12 3.327 3.642 7.482 0.00 4.08
|
||||
ATOM 17 O STP 12 4.123 4.188 10.873 0.00 3.55
|
||||
ATOM 18 O STP 12 4.234 4.163 10.882 0.00 3.47
|
||||
ATOM 19 O STP 12 2.703 1.870 14.067 0.00 3.79
|
||||
ATOM 20 C STP 12 2.011 3.354 12.335 0.00 4.36
|
||||
ATOM 21 O STP 12 1.265 3.803 14.371 0.00 4.24
|
||||
ATOM 22 O STP 12 1.313 3.846 14.395 0.00 4.19
|
||||
ATOM 23 O STP 12 4.151 4.474 11.146 0.00 3.47
|
||||
ATOM 24 O STP 12 3.883 4.476 11.221 0.00 3.57
|
||||
TER
|
||||
END
|
||||
|
||||
37
tests/reference_output/1UYD_out/pockets/pocket13_atm.pdb
Normal file
37
tests/reference_output/1UYD_out/pockets/pocket13_atm.pdb
Normal file
@@ -0,0 +1,37 @@
|
||||
HEADER
|
||||
HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 13:
|
||||
HEADER 0 - Pocket Score : -0.0959
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of alpha spheres : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9509
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4966
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4094
|
||||
HEADER 6 - Hydrophobicity Score : 17.1250
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 4.3750
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 255.7915
|
||||
HEADER 10 - Pocket volume (convex hull) : 6.3124
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 2
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.1053
|
||||
ATOM 546 OD1 ASN A 83 -9.060 30.353 17.010 0.00 0.00 O 0
|
||||
ATOM 564 OE1 GLN A 85 -11.154 34.993 17.665 0.00 0.00 O 0
|
||||
ATOM 561 CB GLN A 85 -9.191 33.552 16.094 0.00 0.00 C 0
|
||||
ATOM 1635 OE1 GLU A 223 -12.191 29.432 14.068 0.68 7.50 O 0
|
||||
ATOM 1638 CA LYS A 224 -16.885 29.440 15.328 0.00 0.00 C 0
|
||||
ATOM 1641 CB LYS A 224 -16.523 30.812 14.719 0.00 0.00 C 0
|
||||
ATOM 1640 O LYS A 224 -17.476 29.652 17.739 0.00 0.00 O 0
|
||||
ATOM 1624 O VAL A 222 -16.483 24.967 15.232 0.41 9.64 O 0
|
||||
ATOM 536 O PRO A 82 -10.987 25.587 15.850 0.58 5.36 O 0
|
||||
ATOM 1633 CG GLU A 223 -13.156 27.273 13.733 0.00 0.00 C 0
|
||||
ATOM 531 CG2 ILE A 81 -11.338 23.371 19.262 0.00 0.00 C 0
|
||||
ATOM 1617 CD2 PHE A 221 -15.287 21.681 19.679 0.00 0.00 C 0
|
||||
ATOM 1614 CB PHE A 221 -14.726 21.255 17.261 0.00 0.00 C 0
|
||||
ATOM 547 ND2 ASN A 83 -10.255 29.459 18.675 0.00 0.00 N 0
|
||||
ATOM 1629 CA GLU A 223 -15.616 27.088 13.785 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
41
tests/reference_output/1UYD_out/pockets/pocket13_vert.pqr
Normal file
41
tests/reference_output/1UYD_out/pockets/pocket13_vert.pqr
Normal file
@@ -0,0 +1,41 @@
|
||||
HEADER
|
||||
HEADER This is a pqr format file writen by the programm fpocket.
|
||||
HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 13:
|
||||
HEADER 0 - Pocket Score : -0.0959
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of V. Vertices : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9509
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4966
|
||||
HEADER 5 - Mean B-factor : 0.4094
|
||||
HEADER 6 - Hydrophobicity Score : 17.1250
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 4.3750
|
||||
HEADER 9 - Real volume (approximation) : 255.7915
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 1.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 2
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.1053
|
||||
ATOM 1 O STP 13 -12.188 31.839 16.593 0.00 3.49
|
||||
ATOM 2 O STP 13 -13.844 30.372 17.279 0.00 3.73
|
||||
ATOM 3 O STP 13 -14.197 27.278 17.645 0.00 4.05
|
||||
ATOM 4 O STP 13 -14.250 26.710 18.687 0.00 4.47
|
||||
ATOM 5 O STP 13 -14.909 26.223 19.335 0.00 4.57
|
||||
ATOM 6 C STP 13 -14.382 24.675 18.050 0.00 3.53
|
||||
ATOM 7 O STP 13 -14.022 26.981 18.887 0.00 4.51
|
||||
ATOM 8 O STP 13 -13.149 28.055 17.189 0.00 3.54
|
||||
ATOM 9 O STP 13 -13.848 27.808 17.708 0.00 4.07
|
||||
ATOM 10 O STP 13 -13.798 28.442 17.460 0.00 3.88
|
||||
ATOM 11 O STP 13 -13.798 28.303 17.460 0.00 3.92
|
||||
ATOM 12 O STP 13 -13.804 28.284 17.472 0.00 3.93
|
||||
ATOM 13 O STP 13 -13.734 30.649 17.420 0.00 3.89
|
||||
ATOM 14 O STP 13 -13.444 31.621 17.292 0.00 4.09
|
||||
ATOM 15 O STP 13 -13.757 31.663 17.802 0.00 4.23
|
||||
ATOM 16 O STP 13 -12.392 31.711 16.849 0.00 3.60
|
||||
ATOM 17 C STP 13 -14.327 27.424 17.420 0.00 3.87
|
||||
ATOM 18 O STP 13 -14.320 27.344 17.475 0.00 3.92
|
||||
ATOM 19 O STP 13 -14.498 27.355 17.384 0.00 3.78
|
||||
TER
|
||||
END
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.8551
|
||||
HEADER 2 - Number of alpha spheres : 143
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9767
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4511
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2270
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.1364
|
||||
HEADER 6 - Hydrophobicity Score : 39.7273
|
||||
HEADER 7 - Polarity Score : 13
|
||||
HEADER 8 - Amino Acid based volume Score : 3.9394
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 1437.6858
|
||||
HEADER 10 -Pocket volume (convex hull) : 806.5479
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 1455.5071
|
||||
HEADER 10 - Pocket volume (convex hull) : 806.5479
|
||||
HEADER 11 - Charge Score : -2
|
||||
HEADER 12 - Local hydrophobic density Score : 53.0833
|
||||
HEADER 13 - Number of apolar alpha sphere : 72
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.8551
|
||||
HEADER 2 - Number of V. Vertices : 143
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9767
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4511
|
||||
HEADER 5 - Mean B-factor : 0.2270
|
||||
HEADER 5 - Mean B-factor : 0.1364
|
||||
HEADER 6 - Hydrophobicity Score : 39.7273
|
||||
HEADER 7 - Polarity Score : 13
|
||||
HEADER 8 - Volume Score : 3.9394
|
||||
HEADER 9 - Real volume (approximation) : 1437.6858
|
||||
HEADER 9 - Real volume (approximation) : 1455.5071
|
||||
HEADER 10 - Charge Score : -2
|
||||
HEADER 11 - Local hydrophobic density Score : 53.0833
|
||||
HEADER 12 - Number of apolar alpha sphere : 72
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of alpha spheres : 24
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0106
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5440
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6012
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3613
|
||||
HEADER 6 - Hydrophobicity Score : -15.7273
|
||||
HEADER 7 - Polarity Score : 10
|
||||
HEADER 8 - Amino Acid based volume Score : 3.7273
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 425.4238
|
||||
HEADER 10 -Pocket volume (convex hull) : 41.3760
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 419.0484
|
||||
HEADER 10 - Pocket volume (convex hull) : 41.3760
|
||||
HEADER 11 - Charge Score : -1
|
||||
HEADER 12 - Local hydrophobic density Score : 2.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 3
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of V. Vertices : 24
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0106
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5440
|
||||
HEADER 5 - Mean B-factor : 0.6012
|
||||
HEADER 5 - Mean B-factor : 0.3613
|
||||
HEADER 6 - Hydrophobicity Score : -15.7273
|
||||
HEADER 7 - Polarity Score : 10
|
||||
HEADER 8 - Volume Score : 3.7273
|
||||
HEADER 9 - Real volume (approximation) : 425.4238
|
||||
HEADER 9 - Real volume (approximation) : 419.0484
|
||||
HEADER 10 - Charge Score : -1
|
||||
HEADER 11 - Local hydrophobic density Score : 2.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 3
|
||||
|
||||
@@ -3,49 +3,67 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 3:
|
||||
HEADER 0 - Pocket Score : 0.0502
|
||||
HEADER 1 - Drug Score : 0.0138
|
||||
HEADER 2 - Number of alpha spheres : 31
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9139
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6054
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2848
|
||||
HEADER 6 - Hydrophobicity Score : 39.9091
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.8182
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 438.3710
|
||||
HEADER 10 -Pocket volume (convex hull) : 60.7327
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 19.4545
|
||||
HEADER 13 - Number of apolar alpha sphere : 22
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.7097
|
||||
ATOM 1500 CG1 VAL A 207 -11.010 10.906 11.334 0.00 0.00 C 0
|
||||
ATOM 1533 O SER A 211 -9.891 6.827 12.276 0.55 1.07 O 0
|
||||
ATOM 1539 O GLN A 212 -12.672 4.377 11.298 0.00 0.00 O 0
|
||||
ATOM 1537 CA GLN A 212 -11.070 5.585 10.068 0.00 0.00 C 0
|
||||
ATOM 1594 CD1 ILE A 218 -10.824 9.348 15.419 0.00 0.00 C 0
|
||||
ATOM 1559 O ILE A 214 -12.563 4.175 16.207 0.48 6.43 O 0
|
||||
ATOM 1606 CB LEU A 220 -14.074 16.914 13.109 0.00 0.00 C 0
|
||||
ATOM 1593 CG2 ILE A 218 -11.852 12.231 15.651 0.00 0.00 C 0
|
||||
ATOM 1590 O ILE A 218 -15.064 12.371 15.635 0.00 0.00 O 0
|
||||
ATOM 1587 N ILE A 218 -14.467 10.181 17.586 0.59 5.47 N 0
|
||||
ATOM 1591 CB ILE A 218 -12.641 10.969 16.152 0.00 0.00 C 0
|
||||
ATOM 1592 CG1 ILE A 218 -11.762 9.770 16.549 0.00 0.00 C 0
|
||||
ATOM 1503 CA LYS A 208 -11.107 9.334 6.950 0.00 0.00 C 0
|
||||
ATOM 1502 N LYS A 208 -10.517 10.430 7.696 0.00 0.00 N 0
|
||||
ATOM 1506 CB LYS A 208 -12.107 9.883 5.929 0.00 0.00 C 0
|
||||
ATOM 1498 O VAL A 207 -9.553 9.082 9.177 0.00 0.00 O 0
|
||||
ATOM 1472 O LYS A 204 -11.546 12.938 6.899 0.55 4.29 O 0
|
||||
ATOM 1501 CG2 VAL A 207 -9.586 13.044 11.381 0.00 0.00 C 0
|
||||
ATOM 523 CD1 LEU A 80 -9.898 15.086 14.356 0.00 0.00 C 0
|
||||
ATOM 1508 CD LYS A 208 -13.692 9.431 4.022 0.00 0.00 C 0
|
||||
ATOM 1475 CD LYS A 204 -16.021 15.874 6.811 0.00 0.00 C 0
|
||||
ATOM 1473 CB LYS A 204 -13.540 15.591 6.878 0.00 0.00 C 0
|
||||
ATOM 1478 N GLU A 205 -11.077 14.716 5.558 0.00 0.00 N 0
|
||||
ATOM 1471 C LYS A 204 -11.587 14.151 6.663 0.00 0.00 C 0
|
||||
ATOM 1474 CG LYS A 204 -14.759 15.911 7.688 0.00 0.00 C 0
|
||||
ATOM 1470 CA LYS A 204 -12.281 15.108 7.616 0.00 0.00 C 0
|
||||
ATOM 1499 CB VAL A 207 -10.284 12.010 10.498 0.00 0.00 C 0
|
||||
ATOM 1571 O TYR A 216 -13.684 6.959 18.163 0.00 0.00 O 0
|
||||
ATOM 1609 CD2 LEU A 220 -13.507 17.839 10.826 0.00 0.00 C 0
|
||||
HEADER 0 - Pocket Score : 0.0868
|
||||
HEADER 1 - Drug Score : 0.1155
|
||||
HEADER 2 - Number of alpha spheres : 70
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9288
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5299
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4841
|
||||
HEADER 6 - Hydrophobicity Score : 20.9333
|
||||
HEADER 7 - Polarity Score : 10
|
||||
HEADER 8 - Amino Acid based volume Score : 4.4000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 748.9551
|
||||
HEADER 10 - Pocket volume (convex hull) : 184.9001
|
||||
HEADER 11 - Charge Score : -1
|
||||
HEADER 12 - Local hydrophobic density Score : 27.4815
|
||||
HEADER 13 - Number of apolar alpha sphere : 54
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.7714
|
||||
ATOM 809 CB MET A 119 18.047 8.438 13.304 0.00 0.00 C 0
|
||||
ATOM 812 CE MET A 119 18.896 12.204 13.031 0.00 0.00 C 0
|
||||
ATOM 103 OE1 GLN A 28 21.519 12.799 16.414 0.00 0.00 O 0
|
||||
ATOM 104 NE2 GLN A 28 22.157 13.501 14.352 0.00 0.00 N 0
|
||||
ATOM 840 CG GLN A 123 20.411 7.331 7.673 0.00 0.00 C 0
|
||||
ATOM 841 CD GLN A 123 21.740 7.846 8.175 0.00 0.00 C 0
|
||||
ATOM 843 NE2 GLN A 123 22.244 8.929 7.550 0.00 0.00 N 0
|
||||
ATOM 133 CD1 LEU A 32 17.260 14.294 9.535 0.00 0.00 C 0
|
||||
ATOM 842 OE1 GLN A 123 22.317 7.267 9.116 0.48 8.57 O 0
|
||||
ATOM 808 O MET A 119 18.239 6.888 10.339 0.60 1.07 O 0
|
||||
ATOM 134 CD2 LEU A 32 15.972 12.683 10.900 0.00 0.00 C 0
|
||||
ATOM 831 CB LEU A 122 15.645 7.979 7.938 0.00 0.00 C 0
|
||||
ATOM 810 CG MET A 119 17.406 9.804 13.159 0.00 0.00 C 0
|
||||
ATOM 784 CB LYS A 116 19.005 4.904 18.162 0.00 0.00 C 0
|
||||
ATOM 761 CE LYS A 112 20.763 7.806 24.667 0.00 0.00 C 0
|
||||
ATOM 759 CG LYS A 112 18.345 7.905 23.819 0.00 0.00 C 0
|
||||
ATOM 786 CD LYS A 116 21.107 3.626 18.880 0.00 0.00 C 0
|
||||
ATOM 830 O LEU A 122 16.827 6.812 5.159 0.00 0.00 O 0
|
||||
ATOM 834 CD2 LEU A 122 13.141 8.318 7.801 0.00 0.00 C 0
|
||||
ATOM 165 CG2 THR A 36 13.954 15.228 5.144 0.00 0.00 C 0
|
||||
ATOM 856 O ALA A 126 13.064 6.701 4.796 0.00 0.00 O 0
|
||||
ATOM 829 C LEU A 122 16.982 6.557 6.366 0.00 0.00 C 0
|
||||
ATOM 833 CD1 LEU A 122 14.496 9.519 9.463 0.00 0.00 C 0
|
||||
ATOM 873 CD1 ILE A 128 11.138 13.485 7.280 0.00 0.00 C 0
|
||||
ATOM 871 CG1 ILE A 128 10.835 12.117 7.893 0.00 0.00 C 0
|
||||
ATOM 811 SD MET A 119 17.851 11.068 14.259 0.00 0.00 S 0
|
||||
ATOM 779 CG2 THR A 115 15.826 9.929 17.943 0.00 0.00 C 0
|
||||
ATOM 780 N LYS A 116 17.048 6.386 17.780 0.61 1.09 N 0
|
||||
ATOM 776 O THR A 115 16.217 7.347 15.900 0.00 0.00 O 0
|
||||
ATOM 81 OE1 GLU A 25 22.506 10.395 22.432 0.00 0.00 O 0
|
||||
ATOM 787 CE LYS A 116 22.558 3.176 18.577 0.00 0.00 C 0
|
||||
ATOM 781 CA LYS A 116 18.173 5.688 17.126 0.00 0.00 C 0
|
||||
ATOM 783 O LYS A 116 18.078 5.007 14.822 0.00 0.00 O 0
|
||||
ATOM 785 CG LYS A 116 20.367 4.281 17.674 0.00 0.00 C 0
|
||||
ATOM 78 CB GLU A 25 19.262 11.053 20.713 0.00 0.00 C 0
|
||||
ATOM 813 N GLU A 120 18.338 5.404 12.039 0.00 0.00 N 0
|
||||
ATOM 818 CG GLU A 120 20.403 3.337 13.075 0.00 0.00 C 0
|
||||
ATOM 807 C MET A 119 18.017 6.580 11.507 0.00 0.00 C 0
|
||||
ATOM 866 N ILE A 128 9.827 9.471 6.497 0.00 0.00 N 0
|
||||
ATOM 183 CD1 TYR A 38 8.575 12.993 3.679 0.00 0.00 C 0
|
||||
ATOM 862 CB ASP A 127 9.804 7.990 3.839 0.00 0.00 C 0
|
||||
ATOM 164 OG1 THR A 36 14.951 15.781 7.174 0.77 3.21 O 0
|
||||
ATOM 132 CG LEU A 32 15.981 14.083 10.326 0.00 0.00 C 0
|
||||
ATOM 79 CG GLU A 25 20.650 10.425 20.910 0.00 0.00 C 0
|
||||
ATOM 859 CA ASP A 127 10.629 7.660 5.095 0.00 0.00 C 0
|
||||
ATOM 757 O LYS A 112 16.831 6.525 21.054 0.75 2.14 O 0
|
||||
ATOM 77 O GLU A 25 17.500 12.958 18.695 0.00 0.00 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,50 +4,89 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 3:
|
||||
HEADER 0 - Pocket Score : 0.0502
|
||||
HEADER 1 - Drug Score : 0.0138
|
||||
HEADER 2 - Number of V. Vertices : 31
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9139
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6054
|
||||
HEADER 5 - Mean B-factor : 0.2848
|
||||
HEADER 6 - Hydrophobicity Score : 39.9091
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.8182
|
||||
HEADER 9 - Real volume (approximation) : 438.3710
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 19.4545
|
||||
HEADER 12 - Number of apolar alpha sphere : 22
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.7097
|
||||
ATOM 1 O STP 3 -13.394 8.035 11.699 0.00 3.75
|
||||
ATOM 2 O STP 3 -13.866 8.149 12.756 0.00 4.22
|
||||
ATOM 3 O STP 3 -13.235 6.985 13.878 0.00 3.71
|
||||
ATOM 4 C STP 3 -13.396 13.376 12.554 0.00 3.64
|
||||
ATOM 5 O STP 3 -14.773 7.681 13.727 0.00 4.61
|
||||
ATOM 6 C STP 3 -14.552 8.323 12.854 0.00 4.64
|
||||
ATOM 7 C STP 3 -14.690 7.717 13.852 0.00 4.48
|
||||
ATOM 8 C STP 3 -13.947 10.342 9.126 0.00 3.72
|
||||
ATOM 9 C STP 3 -12.889 8.488 9.768 0.00 3.44
|
||||
ATOM 10 O STP 3 -14.059 10.991 9.026 0.00 3.83
|
||||
ATOM 11 C STP 3 -12.850 13.648 12.578 0.00 3.53
|
||||
ATOM 12 C STP 3 -12.635 13.830 12.726 0.00 3.42
|
||||
ATOM 13 C STP 3 -15.321 12.050 6.421 0.00 3.91
|
||||
ATOM 14 C STP 3 -15.149 12.299 5.990 0.00 3.77
|
||||
ATOM 15 C STP 3 -14.138 13.128 4.148 0.00 3.73
|
||||
ATOM 16 O STP 3 -13.842 12.966 4.202 0.00 3.54
|
||||
ATOM 17 C STP 3 -14.202 12.998 4.431 0.00 3.63
|
||||
ATOM 18 C STP 3 -15.071 12.945 11.123 0.00 4.55
|
||||
ATOM 19 C STP 3 -15.181 12.284 7.101 0.00 3.70
|
||||
ATOM 20 C STP 3 -14.069 13.525 10.889 0.00 4.05
|
||||
ATOM 21 C STP 3 -14.486 12.345 9.698 0.00 4.10
|
||||
ATOM 22 C STP 3 -15.581 11.691 7.702 0.00 4.30
|
||||
ATOM 23 C STP 3 -13.744 12.589 9.720 0.00 3.59
|
||||
ATOM 24 C STP 3 -13.903 13.601 10.918 0.00 3.98
|
||||
ATOM 25 C STP 3 -13.004 13.765 11.916 0.00 3.53
|
||||
ATOM 26 C STP 3 -12.804 14.399 11.014 0.00 3.51
|
||||
ATOM 27 O STP 3 -14.691 7.701 13.857 0.00 4.48
|
||||
ATOM 28 O STP 3 -14.353 7.367 13.918 0.00 4.32
|
||||
ATOM 29 O STP 3 -14.766 7.663 13.746 0.00 4.60
|
||||
ATOM 30 C STP 3 -13.822 14.302 10.714 0.00 3.55
|
||||
ATOM 31 C STP 3 -12.793 14.411 11.014 0.00 3.51
|
||||
HEADER 0 - Pocket Score : 0.0868
|
||||
HEADER 1 - Drug Score : 0.1155
|
||||
HEADER 2 - Number of V. Vertices : 70
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9288
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5299
|
||||
HEADER 5 - Mean B-factor : 0.4841
|
||||
HEADER 6 - Hydrophobicity Score : 20.9333
|
||||
HEADER 7 - Polarity Score : 10
|
||||
HEADER 8 - Volume Score : 4.4000
|
||||
HEADER 9 - Real volume (approximation) : 748.9551
|
||||
HEADER 10 - Charge Score : -1
|
||||
HEADER 11 - Local hydrophobic density Score : 27.4815
|
||||
HEADER 12 - Number of apolar alpha sphere : 54
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.7714
|
||||
ATOM 1 O STP 3 21.608 9.684 14.132 0.00 3.86
|
||||
ATOM 2 C STP 3 19.314 10.586 9.512 0.00 3.90
|
||||
ATOM 3 C STP 3 19.143 10.766 9.300 0.00 4.01
|
||||
ATOM 4 O STP 3 22.337 10.819 11.219 0.00 4.13
|
||||
ATOM 5 O STP 3 21.322 10.417 10.839 0.00 3.73
|
||||
ATOM 6 O STP 3 22.223 9.452 12.843 0.00 4.32
|
||||
ATOM 7 C STP 3 20.438 9.717 10.950 0.00 3.59
|
||||
ATOM 8 C STP 3 19.317 10.526 9.567 0.00 3.87
|
||||
ATOM 9 C STP 3 20.347 9.733 10.882 0.00 3.58
|
||||
ATOM 10 O STP 3 20.400 9.647 10.930 0.00 3.55
|
||||
ATOM 11 C STP 3 18.480 10.647 8.623 0.00 3.95
|
||||
ATOM 12 C STP 3 18.473 10.489 8.873 0.00 3.90
|
||||
ATOM 13 C STP 3 19.091 10.740 9.309 0.00 4.00
|
||||
ATOM 14 C STP 3 19.039 10.663 9.363 0.00 3.98
|
||||
ATOM 15 C STP 3 18.698 10.488 9.792 0.00 3.67
|
||||
ATOM 16 C STP 3 20.605 6.618 21.102 0.00 3.76
|
||||
ATOM 17 C STP 3 14.943 10.866 4.541 0.00 4.51
|
||||
ATOM 18 O STP 3 14.875 10.843 4.459 0.00 4.53
|
||||
ATOM 19 O STP 3 14.864 10.355 4.722 0.00 4.07
|
||||
ATOM 20 C STP 3 18.270 10.051 6.298 0.00 3.72
|
||||
ATOM 21 C STP 3 17.917 10.225 9.354 0.00 3.49
|
||||
ATOM 22 C STP 3 14.939 11.399 5.926 0.00 4.03
|
||||
ATOM 23 C STP 3 16.088 11.832 6.354 0.00 4.19
|
||||
ATOM 24 C STP 3 17.345 11.079 8.062 0.00 3.54
|
||||
ATOM 25 C STP 3 14.302 11.614 6.290 0.00 3.81
|
||||
ATOM 26 C STP 3 14.169 11.576 6.426 0.00 3.68
|
||||
ATOM 27 C STP 3 21.260 9.781 14.385 0.00 3.65
|
||||
ATOM 28 O STP 3 19.082 9.114 16.906 0.00 3.51
|
||||
ATOM 29 C STP 3 23.299 6.241 21.535 0.00 4.32
|
||||
ATOM 30 C STP 3 19.211 8.868 16.477 0.00 3.41
|
||||
ATOM 31 O STP 3 19.141 9.065 16.855 0.00 3.52
|
||||
ATOM 32 C STP 3 20.411 8.950 16.497 0.00 4.01
|
||||
ATOM 33 C STP 3 21.278 7.286 15.271 0.00 3.95
|
||||
ATOM 34 C STP 3 21.737 8.273 15.966 0.00 4.55
|
||||
ATOM 35 C STP 3 19.545 9.253 17.348 0.00 3.83
|
||||
ATOM 36 C STP 3 19.605 9.305 17.253 0.00 3.89
|
||||
ATOM 37 C STP 3 19.361 9.202 17.087 0.00 3.71
|
||||
ATOM 38 O STP 3 21.824 7.092 13.097 0.00 4.01
|
||||
ATOM 39 O STP 3 21.005 6.678 13.902 0.00 3.49
|
||||
ATOM 40 C STP 3 21.887 7.048 14.721 0.00 4.32
|
||||
ATOM 41 O STP 3 21.396 7.252 12.616 0.00 3.62
|
||||
ATOM 42 C STP 3 13.282 11.035 4.472 0.00 4.30
|
||||
ATOM 43 O STP 3 13.297 11.009 4.410 0.00 4.33
|
||||
ATOM 44 C STP 3 13.187 11.021 4.702 0.00 4.11
|
||||
ATOM 45 C STP 3 12.553 11.402 3.811 0.00 4.29
|
||||
ATOM 46 C STP 3 12.615 11.331 3.695 0.00 4.37
|
||||
ATOM 47 C STP 3 16.085 11.834 6.357 0.00 4.19
|
||||
ATOM 48 C STP 3 15.342 12.249 7.345 0.00 3.56
|
||||
ATOM 49 C STP 3 14.506 12.196 7.034 0.00 3.62
|
||||
ATOM 50 C STP 3 14.353 12.486 7.796 0.00 3.41
|
||||
ATOM 51 C STP 3 21.576 8.462 17.094 0.00 4.39
|
||||
ATOM 52 C STP 3 21.237 8.164 17.688 0.00 3.98
|
||||
ATOM 53 C STP 3 19.823 9.314 17.205 0.00 3.96
|
||||
ATOM 54 C STP 3 19.842 9.288 17.195 0.00 3.97
|
||||
ATOM 55 C STP 3 19.813 9.293 17.207 0.00 3.96
|
||||
ATOM 56 C STP 3 23.114 7.517 18.754 0.00 4.38
|
||||
ATOM 57 C STP 3 23.216 7.267 19.612 0.00 4.27
|
||||
ATOM 58 C STP 3 21.455 7.159 19.578 0.00 3.62
|
||||
ATOM 59 C STP 3 19.601 8.988 17.728 0.00 3.65
|
||||
ATOM 60 C STP 3 20.637 6.657 21.076 0.00 3.77
|
||||
ATOM 61 C STP 3 21.991 6.742 21.095 0.00 3.92
|
||||
ATOM 62 C STP 3 20.614 6.661 21.080 0.00 3.77
|
||||
ATOM 63 O STP 3 13.277 10.973 4.430 0.00 4.29
|
||||
ATOM 64 C STP 3 13.182 11.064 3.370 0.00 4.59
|
||||
ATOM 65 O STP 3 13.287 11.012 4.386 0.00 4.34
|
||||
ATOM 66 C STP 3 12.716 11.267 3.730 0.00 4.38
|
||||
ATOM 67 C STP 3 20.578 6.679 21.067 0.00 3.75
|
||||
ATOM 68 C STP 3 20.573 6.576 21.121 0.00 3.74
|
||||
ATOM 69 O STP 3 19.279 10.317 17.326 0.00 3.47
|
||||
ATOM 70 C STP 3 19.218 10.275 17.340 0.00 3.46
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,37 +3,49 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 4:
|
||||
HEADER 0 - Pocket Score : 0.0422
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of alpha spheres : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8010
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4900
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.2299
|
||||
HEADER 6 - Hydrophobicity Score : 27.7500
|
||||
HEADER 7 - Polarity Score : 2
|
||||
HEADER 8 - Amino Acid based volume Score : 2.6250
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 275.1293
|
||||
HEADER 10 -Pocket volume (convex hull) : 12.3309
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 3.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 4
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.2105
|
||||
ATOM 125 CB SER A 31 17.326 19.576 14.038 0.00 0.00 C 0
|
||||
ATOM 126 OG SER A 31 17.732 19.950 15.347 0.00 0.00 O 0
|
||||
ATOM 158 ND2 ASN A 35 17.494 21.267 10.632 0.00 0.00 N 0
|
||||
ATOM 157 OD1 ASN A 35 15.956 22.734 9.894 0.00 0.00 O 0
|
||||
ATOM 149 CG2 ILE A 34 12.680 22.906 11.627 0.00 0.00 C 0
|
||||
ATOM 122 CA SER A 31 15.810 19.311 13.908 0.00 0.00 C 0
|
||||
ATOM 150 CD1 ILE A 34 11.667 21.954 14.572 0.00 0.00 C 0
|
||||
ATOM 1177 N GLY A 168 16.023 22.831 21.164 0.73 2.19 N 0
|
||||
ATOM 1175 C GLY A 167 16.348 24.073 20.818 0.00 0.00 C 0
|
||||
ATOM 1174 CA GLY A 167 15.573 24.649 19.628 0.00 0.00 C 0
|
||||
ATOM 1178 CA GLY A 168 16.782 22.051 22.118 0.00 0.00 C 0
|
||||
ATOM 1172 CB ALA A 166 12.281 22.382 18.138 0.00 0.00 C 0
|
||||
ATOM 94 O ALA A 27 16.870 17.872 17.453 0.55 1.07 O 0
|
||||
ATOM 117 CB MET A 30 13.128 18.094 17.405 0.00 0.00 C 0
|
||||
ATOM 95 CB ALA A 27 18.043 18.164 20.565 0.00 0.00 C 0
|
||||
ATOM 1173 N GLY A 167 14.393 23.879 19.246 0.38 2.19 N 0
|
||||
ATOM 92 CA ALA A 27 16.913 17.410 19.844 0.00 0.00 C 0
|
||||
HEADER 0 - Pocket Score : 0.0502
|
||||
HEADER 1 - Drug Score : 0.0138
|
||||
HEADER 2 - Number of alpha spheres : 31
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9139
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6054
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.1711
|
||||
HEADER 6 - Hydrophobicity Score : 39.9091
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.8182
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 434.5795
|
||||
HEADER 10 - Pocket volume (convex hull) : 60.7327
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 19.4545
|
||||
HEADER 13 - Number of apolar alpha sphere : 22
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.7097
|
||||
ATOM 1500 CG1 VAL A 207 -11.010 10.906 11.334 0.00 0.00 C 0
|
||||
ATOM 1533 O SER A 211 -9.891 6.827 12.276 0.55 1.07 O 0
|
||||
ATOM 1539 O GLN A 212 -12.672 4.377 11.298 0.00 0.00 O 0
|
||||
ATOM 1537 CA GLN A 212 -11.070 5.585 10.068 0.00 0.00 C 0
|
||||
ATOM 1594 CD1 ILE A 218 -10.824 9.348 15.419 0.00 0.00 C 0
|
||||
ATOM 1559 O ILE A 214 -12.563 4.175 16.207 0.48 6.43 O 0
|
||||
ATOM 1606 CB LEU A 220 -14.074 16.914 13.109 0.00 0.00 C 0
|
||||
ATOM 1593 CG2 ILE A 218 -11.852 12.231 15.651 0.00 0.00 C 0
|
||||
ATOM 1590 O ILE A 218 -15.064 12.371 15.635 0.00 0.00 O 0
|
||||
ATOM 1587 N ILE A 218 -14.467 10.181 17.586 0.59 5.47 N 0
|
||||
ATOM 1591 CB ILE A 218 -12.641 10.969 16.152 0.00 0.00 C 0
|
||||
ATOM 1592 CG1 ILE A 218 -11.762 9.770 16.549 0.00 0.00 C 0
|
||||
ATOM 1503 CA LYS A 208 -11.107 9.334 6.950 0.00 0.00 C 0
|
||||
ATOM 1502 N LYS A 208 -10.517 10.430 7.696 0.00 0.00 N 0
|
||||
ATOM 1506 CB LYS A 208 -12.107 9.883 5.929 0.00 0.00 C 0
|
||||
ATOM 1498 O VAL A 207 -9.553 9.082 9.177 0.00 0.00 O 0
|
||||
ATOM 1472 O LYS A 204 -11.546 12.938 6.899 0.55 4.29 O 0
|
||||
ATOM 1501 CG2 VAL A 207 -9.586 13.044 11.381 0.00 0.00 C 0
|
||||
ATOM 523 CD1 LEU A 80 -9.898 15.086 14.356 0.00 0.00 C 0
|
||||
ATOM 1508 CD LYS A 208 -13.692 9.431 4.022 0.00 0.00 C 0
|
||||
ATOM 1475 CD LYS A 204 -16.021 15.874 6.811 0.00 0.00 C 0
|
||||
ATOM 1473 CB LYS A 204 -13.540 15.591 6.878 0.00 0.00 C 0
|
||||
ATOM 1478 N GLU A 205 -11.077 14.716 5.558 0.00 0.00 N 0
|
||||
ATOM 1471 C LYS A 204 -11.587 14.151 6.663 0.00 0.00 C 0
|
||||
ATOM 1474 CG LYS A 204 -14.759 15.911 7.688 0.00 0.00 C 0
|
||||
ATOM 1470 CA LYS A 204 -12.281 15.108 7.616 0.00 0.00 C 0
|
||||
ATOM 1499 CB VAL A 207 -10.284 12.010 10.498 0.00 0.00 C 0
|
||||
ATOM 1571 O TYR A 216 -13.684 6.959 18.163 0.00 0.00 O 0
|
||||
ATOM 1609 CD2 LEU A 220 -13.507 17.839 10.826 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,38 +4,50 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 4:
|
||||
HEADER 0 - Pocket Score : 0.0422
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of V. Vertices : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8010
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4900
|
||||
HEADER 5 - Mean B-factor : 0.2299
|
||||
HEADER 6 - Hydrophobicity Score : 27.7500
|
||||
HEADER 7 - Polarity Score : 2
|
||||
HEADER 8 - Volume Score : 2.6250
|
||||
HEADER 9 - Real volume (approximation) : 275.1293
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 3.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 4
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2105
|
||||
ATOM 1 O STP 4 16.547 23.639 13.890 0.00 4.14
|
||||
ATOM 2 O STP 4 16.092 23.630 14.033 0.00 4.24
|
||||
ATOM 3 C STP 4 15.859 23.404 14.170 0.00 4.10
|
||||
ATOM 4 C STP 4 15.557 23.398 14.576 0.00 4.15
|
||||
ATOM 5 O STP 4 16.011 22.871 13.482 0.00 3.59
|
||||
ATOM 6 C STP 4 15.928 23.207 13.765 0.00 3.90
|
||||
ATOM 7 O STP 4 17.691 22.245 18.072 0.00 3.56
|
||||
ATOM 8 O STP 4 19.529 21.954 18.755 0.00 4.34
|
||||
ATOM 9 C STP 4 15.011 22.229 15.825 0.00 3.58
|
||||
ATOM 10 O STP 4 15.135 20.552 18.741 0.00 3.44
|
||||
ATOM 11 O STP 4 19.253 21.725 18.788 0.00 4.16
|
||||
ATOM 12 O STP 4 17.650 21.048 18.652 0.00 3.48
|
||||
ATOM 13 O STP 4 16.195 21.162 18.168 0.00 3.43
|
||||
ATOM 14 O STP 4 15.398 20.983 17.666 0.00 3.45
|
||||
ATOM 15 O STP 4 15.138 20.557 18.735 0.00 3.44
|
||||
ATOM 16 O STP 4 16.943 21.983 17.981 0.00 3.42
|
||||
ATOM 17 O STP 4 15.182 22.714 15.737 0.00 3.78
|
||||
ATOM 18 O STP 4 15.741 24.064 14.855 0.00 4.60
|
||||
ATOM 19 O STP 4 15.109 20.220 19.179 0.00 3.40
|
||||
HEADER 0 - Pocket Score : 0.0502
|
||||
HEADER 1 - Drug Score : 0.0138
|
||||
HEADER 2 - Number of V. Vertices : 31
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9139
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6054
|
||||
HEADER 5 - Mean B-factor : 0.1711
|
||||
HEADER 6 - Hydrophobicity Score : 39.9091
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.8182
|
||||
HEADER 9 - Real volume (approximation) : 434.5795
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 19.4545
|
||||
HEADER 12 - Number of apolar alpha sphere : 22
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.7097
|
||||
ATOM 1 O STP 4 -13.394 8.035 11.699 0.00 3.75
|
||||
ATOM 2 O STP 4 -13.866 8.149 12.756 0.00 4.22
|
||||
ATOM 3 O STP 4 -13.235 6.985 13.878 0.00 3.71
|
||||
ATOM 4 C STP 4 -13.396 13.376 12.554 0.00 3.64
|
||||
ATOM 5 O STP 4 -14.773 7.681 13.727 0.00 4.61
|
||||
ATOM 6 C STP 4 -14.552 8.323 12.854 0.00 4.64
|
||||
ATOM 7 C STP 4 -14.690 7.717 13.852 0.00 4.48
|
||||
ATOM 8 C STP 4 -13.947 10.342 9.126 0.00 3.72
|
||||
ATOM 9 C STP 4 -12.889 8.488 9.768 0.00 3.44
|
||||
ATOM 10 O STP 4 -14.059 10.991 9.026 0.00 3.83
|
||||
ATOM 11 C STP 4 -12.850 13.648 12.578 0.00 3.53
|
||||
ATOM 12 C STP 4 -12.635 13.830 12.726 0.00 3.42
|
||||
ATOM 13 C STP 4 -15.321 12.050 6.421 0.00 3.91
|
||||
ATOM 14 C STP 4 -15.149 12.299 5.990 0.00 3.77
|
||||
ATOM 15 C STP 4 -14.138 13.128 4.148 0.00 3.73
|
||||
ATOM 16 O STP 4 -13.842 12.966 4.202 0.00 3.54
|
||||
ATOM 17 C STP 4 -14.202 12.998 4.431 0.00 3.63
|
||||
ATOM 18 C STP 4 -15.071 12.945 11.123 0.00 4.55
|
||||
ATOM 19 C STP 4 -15.181 12.284 7.101 0.00 3.70
|
||||
ATOM 20 C STP 4 -14.069 13.525 10.889 0.00 4.05
|
||||
ATOM 21 C STP 4 -14.486 12.345 9.698 0.00 4.10
|
||||
ATOM 22 C STP 4 -15.581 11.691 7.702 0.00 4.30
|
||||
ATOM 23 C STP 4 -13.744 12.589 9.720 0.00 3.59
|
||||
ATOM 24 C STP 4 -13.903 13.601 10.918 0.00 3.98
|
||||
ATOM 25 C STP 4 -13.004 13.765 11.916 0.00 3.53
|
||||
ATOM 26 C STP 4 -12.804 14.399 11.014 0.00 3.51
|
||||
ATOM 27 O STP 4 -14.691 7.701 13.857 0.00 4.48
|
||||
ATOM 28 O STP 4 -14.353 7.367 13.918 0.00 4.32
|
||||
ATOM 29 O STP 4 -14.766 7.663 13.746 0.00 4.60
|
||||
ATOM 30 C STP 4 -13.822 14.302 10.714 0.00 3.55
|
||||
ATOM 31 C STP 4 -12.793 14.411 11.014 0.00 3.51
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,41 +3,37 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 5:
|
||||
HEADER 0 - Pocket Score : -0.0120
|
||||
HEADER 1 - Drug Score : 0.0106
|
||||
HEADER 2 - Number of alpha spheres : 28
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8577
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5218
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.7484
|
||||
HEADER 6 - Hydrophobicity Score : -4.4286
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.5714
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 314.3672
|
||||
HEADER 10 -Pocket volume (convex hull) : 22.9942
|
||||
HEADER 0 - Pocket Score : 0.0422
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of alpha spheres : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8010
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4900
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.1381
|
||||
HEADER 6 - Hydrophobicity Score : 27.7500
|
||||
HEADER 7 - Polarity Score : 2
|
||||
HEADER 8 - Amino Acid based volume Score : 2.6250
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 275.3307
|
||||
HEADER 10 - Pocket volume (convex hull) : 12.3309
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 23.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 24
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.8571
|
||||
ATOM 784 CB LYS A 116 19.005 4.904 18.162 0.00 0.00 C 0
|
||||
ATOM 761 CE LYS A 112 20.763 7.806 24.667 0.00 0.00 C 0
|
||||
ATOM 759 CG LYS A 112 18.345 7.905 23.819 0.00 0.00 C 0
|
||||
ATOM 786 CD LYS A 116 21.107 3.626 18.880 0.00 0.00 C 0
|
||||
ATOM 779 CG2 THR A 115 15.826 9.929 17.943 0.00 0.00 C 0
|
||||
ATOM 811 SD MET A 119 17.851 11.068 14.259 0.00 0.00 S 0
|
||||
ATOM 780 N LYS A 116 17.048 6.386 17.780 0.61 1.09 N 0
|
||||
ATOM 776 O THR A 115 16.217 7.347 15.900 0.00 0.00 O 0
|
||||
ATOM 781 CA LYS A 116 18.173 5.688 17.126 0.00 0.00 C 0
|
||||
ATOM 809 CB MET A 119 18.047 8.438 13.304 0.00 0.00 C 0
|
||||
ATOM 103 OE1 GLN A 28 21.519 12.799 16.414 0.00 0.00 O 0
|
||||
ATOM 783 O LYS A 116 18.078 5.007 14.822 0.00 0.00 O 0
|
||||
ATOM 785 CG LYS A 116 20.367 4.281 17.674 0.00 0.00 C 0
|
||||
ATOM 78 CB GLU A 25 19.262 11.053 20.713 0.00 0.00 C 0
|
||||
ATOM 818 CG GLU A 120 20.403 3.337 13.075 0.00 0.00 C 0
|
||||
ATOM 813 N GLU A 120 18.338 5.404 12.039 0.00 0.00 N 0
|
||||
ATOM 79 CG GLU A 25 20.650 10.425 20.910 0.00 0.00 C 0
|
||||
ATOM 787 CE LYS A 116 22.558 3.176 18.577 0.00 0.00 C 0
|
||||
ATOM 81 OE1 GLU A 25 22.506 10.395 22.432 0.00 0.00 O 0
|
||||
ATOM 757 O LYS A 112 16.831 6.525 21.054 0.75 2.14 O 0
|
||||
ATOM 77 O GLU A 25 17.500 12.958 18.695 0.00 0.00 O 0
|
||||
HEADER 12 - Local hydrophobic density Score : 3.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 4
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.2105
|
||||
ATOM 125 CB SER A 31 17.326 19.576 14.038 0.00 0.00 C 0
|
||||
ATOM 126 OG SER A 31 17.732 19.950 15.347 0.00 0.00 O 0
|
||||
ATOM 158 ND2 ASN A 35 17.494 21.267 10.632 0.00 0.00 N 0
|
||||
ATOM 157 OD1 ASN A 35 15.956 22.734 9.894 0.00 0.00 O 0
|
||||
ATOM 149 CG2 ILE A 34 12.680 22.906 11.627 0.00 0.00 C 0
|
||||
ATOM 122 CA SER A 31 15.810 19.311 13.908 0.00 0.00 C 0
|
||||
ATOM 150 CD1 ILE A 34 11.667 21.954 14.572 0.00 0.00 C 0
|
||||
ATOM 1177 N GLY A 168 16.023 22.831 21.164 0.73 2.19 N 0
|
||||
ATOM 1175 C GLY A 167 16.348 24.073 20.818 0.00 0.00 C 0
|
||||
ATOM 1174 CA GLY A 167 15.573 24.649 19.628 0.00 0.00 C 0
|
||||
ATOM 1178 CA GLY A 168 16.782 22.051 22.118 0.00 0.00 C 0
|
||||
ATOM 1172 CB ALA A 166 12.281 22.382 18.138 0.00 0.00 C 0
|
||||
ATOM 94 O ALA A 27 16.870 17.872 17.453 0.55 1.07 O 0
|
||||
ATOM 117 CB MET A 30 13.128 18.094 17.405 0.00 0.00 C 0
|
||||
ATOM 95 CB ALA A 27 18.043 18.164 20.565 0.00 0.00 C 0
|
||||
ATOM 1173 N GLY A 167 14.393 23.879 19.246 0.38 2.19 N 0
|
||||
ATOM 92 CA ALA A 27 16.913 17.410 19.844 0.00 0.00 C 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,47 +4,38 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 5:
|
||||
HEADER 0 - Pocket Score : -0.0120
|
||||
HEADER 1 - Drug Score : 0.0106
|
||||
HEADER 2 - Number of V. Vertices : 28
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8577
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5218
|
||||
HEADER 5 - Mean B-factor : 0.7484
|
||||
HEADER 6 - Hydrophobicity Score : -4.4286
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.5714
|
||||
HEADER 9 - Real volume (approximation) : 314.3672
|
||||
HEADER 0 - Pocket Score : 0.0422
|
||||
HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of V. Vertices : 19
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8010
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4900
|
||||
HEADER 5 - Mean B-factor : 0.1381
|
||||
HEADER 6 - Hydrophobicity Score : 27.7500
|
||||
HEADER 7 - Polarity Score : 2
|
||||
HEADER 8 - Volume Score : 2.6250
|
||||
HEADER 9 - Real volume (approximation) : 275.3307
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 23.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 24
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.8571
|
||||
ATOM 1 C STP 5 20.605 6.618 21.102 0.00 3.76
|
||||
ATOM 2 O STP 5 19.082 9.114 16.906 0.00 3.51
|
||||
ATOM 3 C STP 5 19.211 8.868 16.477 0.00 3.41
|
||||
ATOM 4 O STP 5 19.141 9.065 16.855 0.00 3.52
|
||||
ATOM 5 C STP 5 20.411 8.950 16.497 0.00 4.01
|
||||
ATOM 6 C STP 5 21.278 7.286 15.271 0.00 3.95
|
||||
ATOM 7 C STP 5 21.737 8.273 15.966 0.00 4.55
|
||||
ATOM 8 C STP 5 19.545 9.253 17.348 0.00 3.83
|
||||
ATOM 9 C STP 5 19.605 9.305 17.253 0.00 3.89
|
||||
ATOM 10 C STP 5 19.361 9.202 17.087 0.00 3.71
|
||||
ATOM 11 O STP 5 21.005 6.678 13.902 0.00 3.49
|
||||
ATOM 12 C STP 5 21.887 7.048 14.721 0.00 4.32
|
||||
ATOM 13 C STP 5 21.576 8.462 17.094 0.00 4.39
|
||||
ATOM 14 C STP 5 21.237 8.164 17.688 0.00 3.98
|
||||
ATOM 15 C STP 5 19.823 9.314 17.205 0.00 3.96
|
||||
ATOM 16 C STP 5 19.842 9.288 17.195 0.00 3.97
|
||||
ATOM 17 C STP 5 19.813 9.293 17.207 0.00 3.96
|
||||
ATOM 18 C STP 5 23.114 7.517 18.754 0.00 4.38
|
||||
ATOM 19 C STP 5 23.216 7.267 19.612 0.00 4.27
|
||||
ATOM 20 C STP 5 21.455 7.159 19.578 0.00 3.62
|
||||
ATOM 21 C STP 5 19.601 8.988 17.728 0.00 3.65
|
||||
ATOM 22 C STP 5 20.637 6.657 21.076 0.00 3.77
|
||||
ATOM 23 C STP 5 21.991 6.742 21.095 0.00 3.92
|
||||
ATOM 24 C STP 5 20.614 6.661 21.080 0.00 3.77
|
||||
ATOM 25 C STP 5 20.578 6.679 21.067 0.00 3.75
|
||||
ATOM 26 C STP 5 20.573 6.576 21.121 0.00 3.74
|
||||
ATOM 27 O STP 5 19.279 10.317 17.326 0.00 3.47
|
||||
ATOM 28 C STP 5 19.218 10.275 17.340 0.00 3.46
|
||||
HEADER 11 - Local hydrophobic density Score : 3.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 4
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2105
|
||||
ATOM 1 O STP 5 16.547 23.639 13.890 0.00 4.14
|
||||
ATOM 2 O STP 5 16.092 23.630 14.033 0.00 4.24
|
||||
ATOM 3 C STP 5 15.859 23.404 14.170 0.00 4.10
|
||||
ATOM 4 C STP 5 15.557 23.398 14.576 0.00 4.15
|
||||
ATOM 5 O STP 5 16.011 22.871 13.482 0.00 3.59
|
||||
ATOM 6 C STP 5 15.928 23.207 13.765 0.00 3.90
|
||||
ATOM 7 O STP 5 17.691 22.245 18.072 0.00 3.56
|
||||
ATOM 8 O STP 5 19.529 21.954 18.755 0.00 4.34
|
||||
ATOM 9 C STP 5 15.011 22.229 15.825 0.00 3.58
|
||||
ATOM 10 O STP 5 15.135 20.552 18.741 0.00 3.44
|
||||
ATOM 11 O STP 5 19.253 21.725 18.788 0.00 4.16
|
||||
ATOM 12 O STP 5 17.650 21.048 18.652 0.00 3.48
|
||||
ATOM 13 O STP 5 16.195 21.162 18.168 0.00 3.43
|
||||
ATOM 14 O STP 5 15.398 20.983 17.666 0.00 3.45
|
||||
ATOM 15 O STP 5 15.138 20.557 18.735 0.00 3.44
|
||||
ATOM 16 O STP 5 16.943 21.983 17.981 0.00 3.42
|
||||
ATOM 17 O STP 5 15.182 22.714 15.737 0.00 3.78
|
||||
ATOM 18 O STP 5 15.741 24.064 14.855 0.00 4.60
|
||||
ATOM 19 O STP 5 15.109 20.220 19.179 0.00 3.40
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,34 +3,38 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 6:
|
||||
HEADER 0 - Pocket Score : -0.0207
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 2 - Number of alpha spheres : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8891
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5474
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6196
|
||||
HEADER 6 - Hydrophobicity Score : -4.0000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.7143
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 256.7571
|
||||
HEADER 10 -Pocket volume (convex hull) : 6.4999
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 0
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
|
||||
ATOM 1335 CB HIS A 189 1.397 27.011 18.007 0.00 0.00 C 0
|
||||
ATOM 1009 OE2 GLU A 146 3.925 30.351 15.551 0.00 0.00 O 0
|
||||
ATOM 569 O ASP A 86 -3.134 30.577 16.949 0.33 9.64 O 0
|
||||
ATOM 1337 ND1 HIS A 189 0.040 27.983 19.913 0.77 5.47 N 0
|
||||
ATOM 577 O ARG A 87 -2.431 27.764 15.190 0.00 0.00 O 0
|
||||
ATOM 1344 O LEU A 190 1.574 28.168 13.041 0.74 1.07 O 0
|
||||
ATOM 578 CB ARG A 87 -2.813 30.073 13.913 0.00 0.00 C 0
|
||||
ATOM 560 O GLN A 85 -5.938 33.818 16.095 0.00 0.00 O 0
|
||||
ATOM 568 C ASP A 86 -4.287 30.742 16.552 0.00 0.00 C 0
|
||||
ATOM 584 NH2 ARG A 87 0.614 32.921 11.229 0.09 5.47 N 0
|
||||
ATOM 582 CZ ARG A 87 0.454 31.713 11.756 0.00 0.00 C 0
|
||||
ATOM 583 NH1 ARG A 87 1.503 31.117 12.350 0.41 2.19 N 0
|
||||
ATOM 581 NE ARG A 87 -0.749 31.111 11.680 0.24 2.19 N 0
|
||||
ATOM 551 O LYS A 84 -6.645 31.712 13.194 0.00 0.00 O 0
|
||||
HEADER 0 - Pocket Score : -0.0143
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of alpha spheres : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8923
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6748
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3830
|
||||
HEADER 6 - Hydrophobicity Score : -22.5000
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 5.5000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 243.4480
|
||||
HEADER 10 - Pocket volume (convex hull) : 5.7693
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 3.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 4
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.2353
|
||||
ATOM 1485 OE1 GLU A 205 -7.708 16.135 2.041 0.00 0.00 O 0
|
||||
ATOM 1441 O ARG A 201 -11.435 17.477 4.467 0.00 0.00 O 0
|
||||
ATOM 1442 CB ARG A 201 -13.137 20.046 3.387 0.00 0.00 C 0
|
||||
ATOM 1486 OE2 GLU A 205 -8.401 14.963 0.277 0.48 9.64 O 0
|
||||
ATOM 1440 C ARG A 201 -11.508 18.675 4.747 0.00 0.00 C 0
|
||||
ATOM 1449 N ARG A 202 -10.457 19.424 5.091 0.00 0.00 N 0
|
||||
ATOM 1484 CD GLU A 205 -8.306 15.169 1.516 0.00 0.00 C 0
|
||||
ATOM 1482 CB GLU A 205 -9.706 14.909 3.552 0.00 0.00 C 0
|
||||
ATOM 1443 CG ARG A 201 -12.137 21.172 3.114 0.00 0.00 C 0
|
||||
ATOM 1450 CA ARG A 202 -9.085 18.912 5.148 0.00 0.00 C 0
|
||||
ATOM 1455 CD ARG A 202 -6.251 18.804 3.909 0.00 0.00 C 0
|
||||
ATOM 1453 CB ARG A 202 -8.058 20.067 5.301 0.00 0.00 C 0
|
||||
ATOM 1427 OE1 GLU A 199 -9.058 24.242 3.117 0.00 0.00 O 0
|
||||
ATOM 1444 CD ARG A 201 -12.683 22.428 2.449 0.00 0.00 C 0
|
||||
ATOM 1447 NH1 ARG A 201 -12.652 23.792 -0.034 0.00 0.00 N 0
|
||||
ATOM 1445 NE ARG A 201 -11.596 23.281 1.959 0.00 0.00 N 0
|
||||
ATOM 1446 CZ ARG A 201 -11.611 23.912 0.786 0.00 0.00 C 0
|
||||
ATOM 1448 NH2 ARG A 201 -10.576 24.661 0.428 0.00 0.00 N 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,35 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 6:
|
||||
HEADER 0 - Pocket Score : -0.0207
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 2 - Number of V. Vertices : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8891
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5474
|
||||
HEADER 5 - Mean B-factor : 0.6196
|
||||
HEADER 6 - Hydrophobicity Score : -4.0000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.7143
|
||||
HEADER 9 - Real volume (approximation) : 256.7571
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 0
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
|
||||
ATOM 1 O STP 6 0.606 30.613 17.291 0.00 3.76
|
||||
ATOM 2 O STP 6 0.349 29.933 16.102 0.00 3.64
|
||||
ATOM 3 O STP 6 0.398 29.825 16.006 0.00 3.59
|
||||
ATOM 4 O STP 6 0.310 30.058 15.886 0.00 3.64
|
||||
ATOM 5 O STP 6 -2.704 33.369 14.954 0.00 3.46
|
||||
ATOM 6 O STP 6 0.267 30.094 15.812 0.00 3.62
|
||||
ATOM 7 O STP 6 0.297 30.167 15.803 0.00 3.64
|
||||
ATOM 8 O STP 6 -1.603 34.311 14.914 0.00 4.52
|
||||
ATOM 9 O STP 6 -1.370 34.089 14.976 0.00 4.40
|
||||
ATOM 10 O STP 6 0.328 30.306 15.653 0.00 3.60
|
||||
ATOM 11 O STP 6 0.297 30.561 15.738 0.00 3.64
|
||||
ATOM 12 O STP 6 -0.300 32.461 15.359 0.00 3.76
|
||||
ATOM 13 O STP 6 -1.581 33.922 14.529 0.00 4.09
|
||||
ATOM 14 O STP 6 -2.185 34.279 14.137 0.00 4.26
|
||||
ATOM 15 O STP 6 -3.286 34.022 12.999 0.00 4.08
|
||||
ATOM 16 O STP 6 -3.344 34.741 12.491 0.00 4.54
|
||||
HEADER 0 - Pocket Score : -0.0143
|
||||
HEADER 1 - Drug Score : 0.0001
|
||||
HEADER 2 - Number of V. Vertices : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8923
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6748
|
||||
HEADER 5 - Mean B-factor : 0.3830
|
||||
HEADER 6 - Hydrophobicity Score : -22.5000
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 5.5000
|
||||
HEADER 9 - Real volume (approximation) : 243.4480
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 3.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 4
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.2353
|
||||
ATOM 1 O STP 6 -10.865 18.249 0.469 0.00 4.11
|
||||
ATOM 2 O STP 6 -9.803 18.840 1.772 0.00 3.43
|
||||
ATOM 3 O STP 6 -11.664 16.564 0.901 0.00 3.69
|
||||
ATOM 4 O STP 6 -10.854 18.060 0.590 0.00 3.96
|
||||
ATOM 5 C STP 6 -9.018 19.707 1.368 0.00 3.86
|
||||
ATOM 6 O STP 6 -9.656 19.088 1.638 0.00 3.56
|
||||
ATOM 7 O STP 6 -10.831 18.316 0.411 0.00 4.14
|
||||
ATOM 8 C STP 6 -8.858 20.212 1.689 0.00 3.70
|
||||
ATOM 9 C STP 6 -8.626 20.731 1.519 0.00 3.88
|
||||
ATOM 10 O STP 6 -9.829 18.933 1.649 0.00 3.53
|
||||
ATOM 11 C STP 6 -12.817 19.837 -0.592 0.00 4.00
|
||||
ATOM 12 O STP 6 -10.800 18.318 0.530 0.00 4.08
|
||||
ATOM 13 O STP 6 -9.908 18.876 1.592 0.00 3.54
|
||||
ATOM 14 O STP 6 -11.221 20.512 -0.292 0.00 3.59
|
||||
ATOM 15 O STP 6 -8.604 20.710 1.295 0.00 4.00
|
||||
ATOM 16 O STP 6 -8.165 20.787 0.269 0.00 4.57
|
||||
ATOM 17 O STP 6 -8.676 20.220 0.368 0.00 4.52
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,36 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 7:
|
||||
HEADER 0 - Pocket Score : -0.0338
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 2 - Number of alpha spheres : 15
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7280
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4019
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.7160
|
||||
HEADER 6 - Hydrophobicity Score : 7.7143
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 262.3640
|
||||
HEADER 10 -Pocket volume (convex hull) : 6.7930
|
||||
HEADER 11 - Charge Score : -1
|
||||
HEADER 12 - Local hydrophobic density Score : 5.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 6
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.4000
|
||||
ATOM 1307 NZ LYS A 185 -6.814 23.332 26.506 0.00 0.00 N 0
|
||||
ATOM 1237 OD2 ASP A 175 -3.713 23.987 32.328 0.00 0.00 O 0
|
||||
ATOM 1249 N GLU A 178 -7.967 26.111 33.085 0.00 0.00 N 0
|
||||
ATOM 1252 O GLU A 178 -7.954 23.140 33.285 0.64 2.14 O 0
|
||||
ATOM 1246 CA GLY A 177 -5.755 26.984 33.627 0.00 0.00 C 0
|
||||
ATOM 1253 CB GLU A 178 -9.877 25.079 31.919 0.00 0.00 C 0
|
||||
ATOM 1305 CD LYS A 185 -6.913 20.867 26.939 0.00 0.00 C 0
|
||||
ATOM 1271 SD MET A 180 -5.989 18.540 30.424 0.00 0.00 S 0
|
||||
ATOM 1115 NE2 GLN A 159 -5.515 21.745 33.331 0.00 0.00 N 0
|
||||
ATOM 1254 CG GLU A 178 -11.190 24.323 32.022 0.00 0.00 C 0
|
||||
ATOM 1306 CE LYS A 185 -7.179 21.983 25.920 0.00 0.00 C 0
|
||||
ATOM 1269 CB MET A 180 -8.472 18.896 31.501 0.00 0.00 C 0
|
||||
ATOM 1046 CG2 ILE A 151 -3.467 21.394 30.249 0.00 0.00 C 0
|
||||
ATOM 1047 CD1 ILE A 151 -1.923 23.263 28.606 0.00 0.00 C 0
|
||||
ATOM 1045 CG1 ILE A 151 -2.748 22.280 27.937 0.00 0.00 C 0
|
||||
ATOM 1236 OD1 ASP A 175 -2.222 25.511 32.451 0.50 2.14 O 0
|
||||
HEADER 0 - Pocket Score : -0.0207
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 2 - Number of alpha spheres : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8891
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5474
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3723
|
||||
HEADER 6 - Hydrophobicity Score : -4.0000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Amino Acid based volume Score : 4.7143
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 252.0875
|
||||
HEADER 10 - Pocket volume (convex hull) : 6.4999
|
||||
HEADER 11 - Charge Score : 1
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 0
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
|
||||
ATOM 1335 CB HIS A 189 1.397 27.011 18.007 0.00 0.00 C 0
|
||||
ATOM 1009 OE2 GLU A 146 3.925 30.351 15.551 0.00 0.00 O 0
|
||||
ATOM 569 O ASP A 86 -3.134 30.577 16.949 0.33 9.64 O 0
|
||||
ATOM 1337 ND1 HIS A 189 0.040 27.983 19.913 0.77 5.47 N 0
|
||||
ATOM 577 O ARG A 87 -2.431 27.764 15.190 0.00 0.00 O 0
|
||||
ATOM 1344 O LEU A 190 1.574 28.168 13.041 0.74 1.07 O 0
|
||||
ATOM 578 CB ARG A 87 -2.813 30.073 13.913 0.00 0.00 C 0
|
||||
ATOM 560 O GLN A 85 -5.938 33.818 16.095 0.00 0.00 O 0
|
||||
ATOM 568 C ASP A 86 -4.287 30.742 16.552 0.00 0.00 C 0
|
||||
ATOM 584 NH2 ARG A 87 0.614 32.921 11.229 0.09 7.66 N 0
|
||||
ATOM 582 CZ ARG A 87 0.454 31.713 11.756 0.00 0.00 C 0
|
||||
ATOM 583 NH1 ARG A 87 1.503 31.117 12.350 0.00 0.00 N 0
|
||||
ATOM 581 NE ARG A 87 -0.749 31.111 11.680 0.24 2.19 N 0
|
||||
ATOM 551 O LYS A 84 -6.645 31.712 13.194 0.00 0.00 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,34 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 7:
|
||||
HEADER 0 - Pocket Score : -0.0338
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 2 - Number of V. Vertices : 15
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7280
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4019
|
||||
HEADER 5 - Mean B-factor : 0.7160
|
||||
HEADER 6 - Hydrophobicity Score : 7.7143
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 262.3640
|
||||
HEADER 10 - Charge Score : -1
|
||||
HEADER 11 - Local hydrophobic density Score : 5.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 6
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.4000
|
||||
ATOM 1 O STP 7 -6.625 24.421 30.057 0.00 3.72
|
||||
ATOM 2 O STP 7 -5.799 26.309 29.404 0.00 4.28
|
||||
ATOM 3 O STP 7 -8.308 22.685 29.725 0.00 3.61
|
||||
ATOM 4 O STP 7 -7.037 21.813 30.245 0.00 3.44
|
||||
ATOM 5 C STP 7 -10.258 22.548 28.497 0.00 4.05
|
||||
ATOM 6 C STP 7 -9.562 22.615 29.037 0.00 3.80
|
||||
ATOM 7 C STP 7 -7.102 21.786 30.244 0.00 3.44
|
||||
ATOM 8 C STP 7 -8.874 22.184 29.811 0.00 3.72
|
||||
ATOM 9 C STP 7 -9.225 22.114 29.661 0.00 3.78
|
||||
ATOM 10 C STP 7 -6.839 21.824 30.201 0.00 3.40
|
||||
ATOM 11 O STP 7 -6.761 22.668 29.984 0.00 3.54
|
||||
ATOM 12 O STP 7 -6.848 22.141 30.159 0.00 3.46
|
||||
ATOM 13 O STP 7 -6.421 23.405 30.062 0.00 3.58
|
||||
ATOM 14 O STP 7 -5.071 24.416 29.230 0.00 3.41
|
||||
ATOM 15 O STP 7 -4.870 26.897 28.843 0.00 4.69
|
||||
HEADER 0 - Pocket Score : -0.0207
|
||||
HEADER 1 - Drug Score : 0.0000
|
||||
HEADER 2 - Number of V. Vertices : 16
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8891
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5474
|
||||
HEADER 5 - Mean B-factor : 0.3723
|
||||
HEADER 6 - Hydrophobicity Score : -4.0000
|
||||
HEADER 7 - Polarity Score : 6
|
||||
HEADER 8 - Volume Score : 4.7143
|
||||
HEADER 9 - Real volume (approximation) : 252.0875
|
||||
HEADER 10 - Charge Score : 1
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 0
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
|
||||
ATOM 1 O STP 7 0.606 30.613 17.291 0.00 3.76
|
||||
ATOM 2 O STP 7 0.349 29.933 16.102 0.00 3.64
|
||||
ATOM 3 O STP 7 0.398 29.825 16.006 0.00 3.59
|
||||
ATOM 4 O STP 7 0.310 30.058 15.886 0.00 3.64
|
||||
ATOM 5 O STP 7 -2.704 33.369 14.954 0.00 3.46
|
||||
ATOM 6 O STP 7 0.267 30.094 15.812 0.00 3.62
|
||||
ATOM 7 O STP 7 0.297 30.167 15.803 0.00 3.64
|
||||
ATOM 8 O STP 7 -1.603 34.311 14.914 0.00 4.52
|
||||
ATOM 9 O STP 7 -1.370 34.089 14.976 0.00 4.40
|
||||
ATOM 10 O STP 7 0.328 30.306 15.653 0.00 3.60
|
||||
ATOM 11 O STP 7 0.297 30.561 15.738 0.00 3.64
|
||||
ATOM 12 O STP 7 -0.300 32.461 15.359 0.00 3.76
|
||||
ATOM 13 O STP 7 -1.581 33.922 14.529 0.00 4.09
|
||||
ATOM 14 O STP 7 -2.185 34.279 14.137 0.00 4.26
|
||||
ATOM 15 O STP 7 -3.286 34.022 12.999 0.00 4.08
|
||||
ATOM 16 O STP 7 -3.344 34.741 12.491 0.00 4.54
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,40 +3,37 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 8:
|
||||
HEADER 0 - Pocket Score : -0.0391
|
||||
HEADER 1 - Drug Score : 0.0087
|
||||
HEADER 2 - Number of alpha spheres : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0460
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5630
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6875
|
||||
HEADER 6 - Hydrophobicity Score : 46.5556
|
||||
HEADER 0 - Pocket Score : -0.0379
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 2 - Number of alpha spheres : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9420
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4848
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.5112
|
||||
HEADER 6 - Hydrophobicity Score : 14.8750
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 4.3333
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 292.0643
|
||||
HEADER 10 -Pocket volume (convex hull) : 11.0907
|
||||
HEADER 11 - Charge Score : -1
|
||||
HEADER 12 - Local hydrophobic density Score : 18.5000
|
||||
HEADER 13 - Number of apolar alpha sphere : 20
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.8000
|
||||
ATOM 134 CD2 LEU A 32 15.972 12.683 10.900 0.00 0.00 C 0
|
||||
ATOM 831 CB LEU A 122 15.645 7.979 7.938 0.00 0.00 C 0
|
||||
ATOM 133 CD1 LEU A 32 17.260 14.294 9.535 0.00 0.00 C 0
|
||||
ATOM 840 CG GLN A 123 20.411 7.331 7.673 0.00 0.00 C 0
|
||||
ATOM 808 O MET A 119 18.239 6.888 10.339 0.59 1.07 O 0
|
||||
ATOM 810 CG MET A 119 17.406 9.804 13.159 0.00 0.00 C 0
|
||||
ATOM 812 CE MET A 119 18.896 12.204 13.031 0.00 0.00 C 0
|
||||
ATOM 830 O LEU A 122 16.827 6.812 5.159 0.00 0.00 O 0
|
||||
ATOM 834 CD2 LEU A 122 13.141 8.318 7.801 0.00 0.00 C 0
|
||||
ATOM 165 CG2 THR A 36 13.954 15.228 5.144 0.00 0.00 C 0
|
||||
ATOM 856 O ALA A 126 13.064 6.701 4.796 0.00 0.00 O 0
|
||||
ATOM 833 CD1 LEU A 122 14.496 9.519 9.463 0.00 0.00 C 0
|
||||
ATOM 873 CD1 ILE A 128 11.138 13.485 7.280 0.00 0.00 C 0
|
||||
ATOM 871 CG1 ILE A 128 10.835 12.117 7.893 0.00 0.00 C 0
|
||||
ATOM 866 N ILE A 128 9.827 9.471 6.497 0.00 0.00 N 0
|
||||
ATOM 183 CD1 TYR A 38 8.575 12.993 3.679 0.00 0.00 C 0
|
||||
ATOM 862 CB ASP A 127 9.804 7.990 3.839 0.00 0.00 C 0
|
||||
ATOM 164 OG1 THR A 36 14.951 15.781 7.174 0.77 3.21 O 0
|
||||
ATOM 132 CG LEU A 32 15.981 14.083 10.326 0.00 0.00 C 0
|
||||
ATOM 859 CA ASP A 127 10.629 7.660 5.095 0.00 0.00 C 0
|
||||
HEADER 8 - Amino Acid based volume Score : 4.7500
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 284.5030
|
||||
HEADER 10 - Pocket volume (convex hull) : 14.8121
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 7.5556
|
||||
HEADER 13 - Number of apolar alpha sphere : 9
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.5000
|
||||
ATOM 554 CD LYS A 84 -10.564 29.203 9.966 0.00 0.00 C 0
|
||||
ATOM 555 CE LYS A 84 -10.617 28.047 8.968 0.00 0.00 C 0
|
||||
ATOM 1632 CB GLU A 223 -14.450 27.765 13.143 0.00 0.00 C 0
|
||||
ATOM 1644 CE LYS A 224 -16.928 31.544 10.938 0.00 0.00 C 0
|
||||
ATOM 1643 CD LYS A 224 -16.362 31.743 12.340 0.00 0.00 C 0
|
||||
ATOM 1631 O GLU A 223 -17.365 27.664 12.274 0.00 0.00 O 0
|
||||
ATOM 1415 O LEU A 198 -9.906 24.668 9.956 0.69 1.07 O 0
|
||||
ATOM 1633 CG GLU A 223 -13.156 27.273 13.733 0.00 0.00 C 0
|
||||
ATOM 556 NZ LYS A 84 -10.127 28.466 7.603 0.00 5.47 N 0
|
||||
ATOM 1628 N GLU A 223 -15.619 25.690 13.330 0.55 2.19 N 0
|
||||
ATOM 1436 OE1 GLU A 200 -17.093 22.138 8.081 0.00 0.00 O 0
|
||||
ATOM 1625 CB VAL A 222 -17.369 23.118 12.521 0.00 0.00 C 0
|
||||
ATOM 1433 CB GLU A 200 -14.329 21.747 8.212 0.00 0.00 C 0
|
||||
ATOM 1429 N GLU A 200 -12.069 22.448 7.649 0.00 0.00 N 0
|
||||
ATOM 538 CG PRO A 82 -11.246 23.110 13.712 0.00 0.00 C 0
|
||||
ATOM 1622 CA VAL A 222 -16.212 23.301 13.531 0.00 0.00 C 0
|
||||
ATOM 1613 O PHE A 221 -14.238 21.495 14.191 0.74 3.21 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,44 +4,37 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 8:
|
||||
HEADER 0 - Pocket Score : -0.0391
|
||||
HEADER 1 - Drug Score : 0.0087
|
||||
HEADER 2 - Number of V. Vertices : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0460
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5630
|
||||
HEADER 5 - Mean B-factor : 0.6875
|
||||
HEADER 6 - Hydrophobicity Score : 46.5556
|
||||
HEADER 0 - Pocket Score : -0.0379
|
||||
HEADER 1 - Drug Score : 0.0006
|
||||
HEADER 2 - Number of V. Vertices : 18
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.9420
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4848
|
||||
HEADER 5 - Mean B-factor : 0.5112
|
||||
HEADER 6 - Hydrophobicity Score : 14.8750
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 4.3333
|
||||
HEADER 9 - Real volume (approximation) : 292.0643
|
||||
HEADER 10 - Charge Score : -1
|
||||
HEADER 11 - Local hydrophobic density Score : 18.5000
|
||||
HEADER 12 - Number of apolar alpha sphere : 20
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.8000
|
||||
ATOM 1 C STP 8 18.480 10.647 8.623 0.00 3.95
|
||||
ATOM 2 C STP 8 18.473 10.489 8.873 0.00 3.90
|
||||
ATOM 3 C STP 8 18.698 10.488 9.792 0.00 3.67
|
||||
ATOM 4 C STP 8 14.943 10.866 4.541 0.00 4.51
|
||||
ATOM 5 O STP 8 14.875 10.843 4.459 0.00 4.53
|
||||
ATOM 6 O STP 8 14.864 10.355 4.722 0.00 4.07
|
||||
ATOM 7 C STP 8 17.917 10.225 9.354 0.00 3.49
|
||||
ATOM 8 C STP 8 14.939 11.399 5.926 0.00 4.03
|
||||
ATOM 9 C STP 8 16.088 11.832 6.354 0.00 4.19
|
||||
ATOM 10 C STP 8 17.345 11.079 8.062 0.00 3.54
|
||||
ATOM 11 C STP 8 14.302 11.614 6.290 0.00 3.81
|
||||
ATOM 12 C STP 8 14.169 11.576 6.426 0.00 3.68
|
||||
ATOM 13 C STP 8 13.282 11.035 4.472 0.00 4.30
|
||||
ATOM 14 O STP 8 13.297 11.009 4.410 0.00 4.33
|
||||
ATOM 15 C STP 8 13.187 11.021 4.702 0.00 4.11
|
||||
ATOM 16 C STP 8 12.553 11.402 3.811 0.00 4.29
|
||||
ATOM 17 C STP 8 12.615 11.331 3.695 0.00 4.37
|
||||
ATOM 18 C STP 8 16.085 11.834 6.357 0.00 4.19
|
||||
ATOM 19 C STP 8 15.342 12.249 7.345 0.00 3.56
|
||||
ATOM 20 C STP 8 14.506 12.196 7.034 0.00 3.62
|
||||
ATOM 21 C STP 8 14.353 12.486 7.796 0.00 3.41
|
||||
ATOM 22 O STP 8 13.277 10.973 4.430 0.00 4.29
|
||||
ATOM 23 C STP 8 13.182 11.064 3.370 0.00 4.59
|
||||
ATOM 24 O STP 8 13.287 11.012 4.386 0.00 4.34
|
||||
ATOM 25 C STP 8 12.716 11.267 3.730 0.00 4.38
|
||||
HEADER 8 - Volume Score : 4.7500
|
||||
HEADER 9 - Real volume (approximation) : 284.5030
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 7.5556
|
||||
HEADER 12 - Number of apolar alpha sphere : 9
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.5000
|
||||
ATOM 1 C STP 8 -14.456 28.897 9.357 0.00 3.95
|
||||
ATOM 2 C STP 8 -13.802 30.114 10.708 0.00 3.44
|
||||
ATOM 3 C STP 8 -14.824 28.441 8.989 0.00 4.23
|
||||
ATOM 4 C STP 8 -13.008 26.082 10.497 0.00 3.45
|
||||
ATOM 5 C STP 8 -14.169 30.414 7.585 0.00 4.49
|
||||
ATOM 6 O STP 8 -13.292 25.512 10.645 0.00 3.56
|
||||
ATOM 7 O STP 8 -16.281 25.248 9.782 0.00 3.64
|
||||
ATOM 8 O STP 8 -13.777 25.706 9.765 0.00 4.01
|
||||
ATOM 9 O STP 8 -15.422 24.602 9.978 0.00 3.53
|
||||
ATOM 10 O STP 8 -13.889 25.617 9.542 0.00 4.12
|
||||
ATOM 11 O STP 8 -13.906 25.623 9.573 0.00 4.13
|
||||
ATOM 12 O STP 8 -15.206 25.827 9.088 0.00 4.26
|
||||
ATOM 13 O STP 8 -13.401 24.066 10.900 0.00 3.67
|
||||
ATOM 14 C STP 8 -13.617 23.729 11.105 0.00 3.58
|
||||
ATOM 15 C STP 8 -14.727 26.185 8.926 0.00 4.51
|
||||
ATOM 16 C STP 8 -14.636 26.121 9.005 0.00 4.46
|
||||
ATOM 17 O STP 8 -14.732 26.170 8.943 0.00 4.50
|
||||
ATOM 18 C STP 8 -13.644 23.175 11.257 0.00 3.43
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -3,36 +3,36 @@ HEADER This is a pdb format file writen by the programm fpocket.
|
||||
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
|
||||
HEADER
|
||||
HEADER Information about the pocket 9:
|
||||
HEADER 0 - Pocket Score : -0.0597
|
||||
HEADER 1 - Drug Score : 0.0005
|
||||
HEADER 0 - Pocket Score : -0.0423
|
||||
HEADER 1 - Drug Score : 0.0007
|
||||
HEADER 2 - Number of alpha spheres : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8905
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5932
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.6375
|
||||
HEADER 6 - Hydrophobicity Score : -11.3750
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7157
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4200
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4302
|
||||
HEADER 6 - Hydrophobicity Score : 7.7143
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Amino Acid based volume Score : 3.3750
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 280.7654
|
||||
HEADER 10 -Pocket volume (convex hull) : 12.8403
|
||||
HEADER 8 - Amino Acid based volume Score : 4.0000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 259.3035
|
||||
HEADER 10 - Pocket volume (convex hull) : 7.7394
|
||||
HEADER 11 - Charge Score : -1
|
||||
HEADER 12 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 7
|
||||
HEADER 14 - Proportion of apolar alpha sphere : 0.4118
|
||||
ATOM 1262 CB PRO A 179 -9.732 21.711 36.429 0.00 0.00 C 0
|
||||
ATOM 1111 CB GLN A 159 -3.563 19.835 35.636 0.00 0.00 C 0
|
||||
ATOM 1233 O ASP A 175 -2.967 23.964 36.554 0.34 7.50 O 0
|
||||
ATOM 1106 OE2 GLU A 158 -2.440 19.673 41.584 0.00 0.00 O 0
|
||||
ATOM 1259 CA PRO A 179 -8.962 21.849 35.105 0.00 0.00 C 0
|
||||
ATOM 1263 CG PRO A 179 -9.842 23.072 36.977 0.00 0.00 C 0
|
||||
ATOM 1248 O GLY A 177 -7.087 25.609 35.109 0.40 4.29 O 0
|
||||
ATOM 1107 N GLN A 159 -2.228 18.673 37.326 0.63 2.19 N 0
|
||||
ATOM 1062 CE LYS A 153 -5.591 16.089 38.200 0.00 0.00 C 0
|
||||
ATOM 1114 OE1 GLN A 159 -6.210 19.893 34.388 0.76 2.14 O 0
|
||||
ATOM 1113 CD GLN A 159 -5.304 20.600 33.983 0.00 0.00 C 0
|
||||
ATOM 1273 N GLY A 181 -9.984 17.239 34.316 0.59 3.28 N 0
|
||||
ATOM 1265 N MET A 180 -8.985 19.796 33.754 0.61 1.09 N 0
|
||||
ATOM 1061 CD LYS A 153 -4.956 16.412 36.840 0.00 0.00 C 0
|
||||
ATOM 1274 CA GLY A 181 -10.573 15.994 34.761 0.00 0.00 C 0
|
||||
ATOM 1276 O GLY A 181 -9.088 14.413 35.748 0.70 5.36 O 0
|
||||
ATOM 1307 NZ LYS A 185 -6.814 23.332 26.506 0.00 0.00 N 0
|
||||
ATOM 1237 OD2 ASP A 175 -3.713 23.987 32.328 0.00 0.00 O 0
|
||||
ATOM 1249 N GLU A 178 -7.967 26.111 33.085 0.00 0.00 N 0
|
||||
ATOM 1252 O GLU A 178 -7.954 23.140 33.285 0.66 2.14 O 0
|
||||
ATOM 1246 CA GLY A 177 -5.755 26.984 33.627 0.00 0.00 C 0
|
||||
ATOM 1253 CB GLU A 178 -9.877 25.079 31.919 0.00 0.00 C 0
|
||||
ATOM 1305 CD LYS A 185 -6.913 20.867 26.939 0.00 0.00 C 0
|
||||
ATOM 1271 SD MET A 180 -5.989 18.540 30.424 0.00 0.00 S 0
|
||||
ATOM 1115 NE2 GLN A 159 -5.515 21.745 33.331 0.00 0.00 N 0
|
||||
ATOM 1254 CG GLU A 178 -11.190 24.323 32.022 0.00 0.00 C 0
|
||||
ATOM 1306 CE LYS A 185 -7.179 21.983 25.920 0.00 0.00 C 0
|
||||
ATOM 1269 CB MET A 180 -8.472 18.896 31.501 0.00 0.00 C 0
|
||||
ATOM 1046 CG2 ILE A 151 -3.467 21.394 30.249 0.00 0.00 C 0
|
||||
ATOM 1047 CD1 ILE A 151 -1.923 23.263 28.606 0.00 0.00 C 0
|
||||
ATOM 1045 CG1 ILE A 151 -2.748 22.280 27.937 0.00 0.00 C 0
|
||||
ATOM 1236 OD1 ASP A 175 -2.222 25.511 32.451 0.50 2.14 O 0
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -4,36 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the
|
||||
HEADER algorithm.
|
||||
HEADER
|
||||
HEADER Information about the pocket 9:
|
||||
HEADER 0 - Pocket Score : -0.0597
|
||||
HEADER 1 - Drug Score : 0.0005
|
||||
HEADER 0 - Pocket Score : -0.0423
|
||||
HEADER 1 - Drug Score : 0.0007
|
||||
HEADER 2 - Number of V. Vertices : 17
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.8905
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5932
|
||||
HEADER 5 - Mean B-factor : 0.6375
|
||||
HEADER 6 - Hydrophobicity Score : -11.3750
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.7157
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4200
|
||||
HEADER 5 - Mean B-factor : 0.4302
|
||||
HEADER 6 - Hydrophobicity Score : 7.7143
|
||||
HEADER 7 - Polarity Score : 4
|
||||
HEADER 8 - Volume Score : 3.3750
|
||||
HEADER 9 - Real volume (approximation) : 280.7654
|
||||
HEADER 8 - Volume Score : 4.0000
|
||||
HEADER 9 - Real volume (approximation) : 259.3035
|
||||
HEADER 10 - Charge Score : -1
|
||||
HEADER 11 - Local hydrophobic density Score : 6.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 7
|
||||
HEADER 13 - Proportion of apolar alpha sphere : 0.4118
|
||||
ATOM 1 O STP 9 -5.987 21.597 39.224 0.00 4.67
|
||||
ATOM 2 C STP 9 -6.191 22.298 37.656 0.00 3.79
|
||||
ATOM 3 O STP 9 -6.290 22.862 37.242 0.00 3.57
|
||||
ATOM 4 C STP 9 -6.076 21.951 37.687 0.00 3.87
|
||||
ATOM 5 O STP 9 -4.027 21.397 38.848 0.00 3.60
|
||||
ATOM 6 O STP 9 -5.569 19.993 39.101 0.00 4.01
|
||||
ATOM 7 C STP 9 -6.315 20.503 39.256 0.00 4.60
|
||||
ATOM 8 C STP 9 -6.095 21.897 37.670 0.00 3.85
|
||||
ATOM 9 C STP 9 -6.531 20.110 38.511 0.00 4.14
|
||||
ATOM 10 O STP 9 -5.839 22.040 37.133 0.00 3.50
|
||||
ATOM 11 O STP 9 -6.021 22.227 37.054 0.00 3.55
|
||||
ATOM 12 O STP 9 -6.062 21.968 37.603 0.00 3.83
|
||||
ATOM 13 O STP 9 -8.206 18.652 36.918 0.00 3.45
|
||||
ATOM 14 O STP 9 -8.120 18.521 37.184 0.00 3.65
|
||||
ATOM 15 C STP 9 -6.229 19.490 37.843 0.00 3.48
|
||||
ATOM 16 O STP 9 -9.377 17.540 38.316 0.00 4.06
|
||||
ATOM 17 C STP 9 -9.701 17.858 38.776 0.00 4.51
|
||||
ATOM 1 O STP 9 -6.625 24.421 30.057 0.00 3.72
|
||||
ATOM 2 O STP 9 -5.799 26.309 29.404 0.00 4.28
|
||||
ATOM 3 O STP 9 -6.778 24.418 30.031 0.00 3.69
|
||||
ATOM 4 O STP 9 -8.308 22.685 29.725 0.00 3.61
|
||||
ATOM 5 O STP 9 -7.037 21.813 30.245 0.00 3.44
|
||||
ATOM 6 C STP 9 -10.258 22.548 28.497 0.00 4.05
|
||||
ATOM 7 C STP 9 -9.562 22.615 29.037 0.00 3.80
|
||||
ATOM 8 C STP 9 -7.102 21.786 30.244 0.00 3.44
|
||||
ATOM 9 C STP 9 -8.874 22.184 29.811 0.00 3.72
|
||||
ATOM 10 C STP 9 -9.179 22.095 30.112 0.00 3.56
|
||||
ATOM 11 C STP 9 -9.225 22.114 29.661 0.00 3.78
|
||||
ATOM 12 C STP 9 -6.839 21.824 30.201 0.00 3.40
|
||||
ATOM 13 O STP 9 -6.761 22.668 29.984 0.00 3.54
|
||||
ATOM 14 O STP 9 -6.848 22.141 30.159 0.00 3.46
|
||||
ATOM 15 O STP 9 -6.421 23.405 30.062 0.00 3.58
|
||||
ATOM 16 O STP 9 -5.071 24.416 29.230 0.00 3.41
|
||||
ATOM 17 O STP 9 -4.870 26.897 28.843 0.00 4.69
|
||||
TER
|
||||
END
|
||||
|
||||
@@ -5,7 +5,7 @@ Pocket 1 :
|
||||
Total SASA : 195.984
|
||||
Polar SASA : 87.297
|
||||
Apolar SASA : 108.687
|
||||
Volume : 1933.883
|
||||
Volume : 1910.432
|
||||
Mean local hydrophobic density : 19.643
|
||||
Mean alpha sphere radius : 4.224
|
||||
Mean alp. sph. solvent access : 0.508
|
||||
|
||||
@@ -5119,103 +5119,103 @@ ATOM 5151 CB LEU E 357 -0.639 18.231 62.969 0.00 0.00 C 0
|
||||
ATOM 5152 CG LEU E 357 -1.271 18.582 64.323 0.00 0.00 C 0
|
||||
ATOM 5153 CD1 LEU E 357 -0.477 17.951 65.443 0.00 0.00 C 0
|
||||
ATOM 5154 CD2 LEU E 357 -1.370 20.078 64.523 0.00 0.00 C 0
|
||||
HETATM 1 APOL STP C 1 -7.927 25.710 29.491 0.00 0.00 Ve
|
||||
HETATM 2 APOL STP C 1 -0.944 21.557 24.346 0.00 0.00 Ve
|
||||
HETATM 6185 POL STP C 1 -7.927 25.710 29.491 0.00 0.00 Ve
|
||||
HETATM 6714 POL STP C 1 -0.944 21.557 24.346 0.00 0.00 Ve
|
||||
HETATM 3 APOL STP C 1 -0.390 21.119 25.163 0.00 0.00 Ve
|
||||
HETATM 4 APOL STP C 1 -0.497 19.750 26.137 0.00 0.00 Ve
|
||||
HETATM 5 APOL STP C 1 -1.505 21.560 24.468 0.00 0.00 Ve
|
||||
HETATM 6 APOL STP C 1 -7.006 23.099 31.939 0.00 0.00 Ve
|
||||
HETATM 8321 POL STP C 1 -1.505 21.560 24.468 0.00 0.00 Ve
|
||||
HETATM10203 POL STP C 1 -7.006 23.099 31.939 0.00 0.00 Ve
|
||||
HETATM 7 APOL STP C 1 -2.421 19.598 26.681 0.00 0.00 Ve
|
||||
HETATM 8 APOL STP C 1 -1.904 20.950 25.868 0.00 0.00 Ve
|
||||
HETATM 9 APOL STP C 1 -1.138 19.994 26.698 0.00 0.00 Ve
|
||||
HETATM 10 APOL STP C 1 -0.610 21.340 26.848 0.00 0.00 Ve
|
||||
HETATM 11 APOL STP C 1 -1.105 20.703 26.217 0.00 0.00 Ve
|
||||
HETATM10206 POL STP C 1 -1.904 20.950 25.868 0.00 0.00 Ve
|
||||
HETATM10206 POL STP C 1 -1.138 19.994 26.698 0.00 0.00 Ve
|
||||
HETATM10206 POL STP C 1 -0.610 21.340 26.848 0.00 0.00 Ve
|
||||
HETATM10206 POL STP C 1 -1.105 20.703 26.217 0.00 0.00 Ve
|
||||
HETATM 12 APOL STP C 1 -2.450 19.593 26.684 0.00 0.00 Ve
|
||||
HETATM 13 APOL STP C 1 -0.703 20.660 31.637 0.00 0.00 Ve
|
||||
HETATM 14 APOL STP C 1 -0.812 20.704 31.050 0.00 0.00 Ve
|
||||
HETATM12214 POL STP C 1 -0.812 20.704 31.050 0.00 0.00 Ve
|
||||
HETATM 15 APOL STP C 1 -0.219 20.522 28.381 0.00 0.00 Ve
|
||||
HETATM 16 APOL STP C 1 -0.246 20.464 28.365 0.00 0.00 Ve
|
||||
HETATM 17 APOL STP C 1 2.253 18.734 33.805 0.00 0.00 Ve
|
||||
HETATM 18 APOL STP C 1 2.716 18.560 34.058 0.00 0.00 Ve
|
||||
HETATM 19 APOL STP C 1 -2.017 21.009 25.831 0.00 0.00 Ve
|
||||
HETATM12216 POL STP C 1 -0.246 20.464 28.365 0.00 0.00 Ve
|
||||
HETATM12223 POL STP C 1 2.253 18.734 33.805 0.00 0.00 Ve
|
||||
HETATM12272 POL STP C 1 2.716 18.560 34.058 0.00 0.00 Ve
|
||||
HETATM13862 POL STP C 1 -2.017 21.009 25.831 0.00 0.00 Ve
|
||||
HETATM 20 APOL STP C 1 -7.684 25.074 29.391 0.00 0.00 Ve
|
||||
HETATM 21 APOL STP C 1 -5.738 21.726 22.846 0.00 0.00 Ve
|
||||
HETATM 22 APOL STP C 1 -4.802 20.822 26.086 0.00 0.00 Ve
|
||||
HETATM 23 APOL STP C 1 -3.784 20.874 25.890 0.00 0.00 Ve
|
||||
HETATM 24 APOL STP C 1 -2.002 21.755 24.422 0.00 0.00 Ve
|
||||
HETATM 25 APOL STP C 1 -3.770 21.486 26.150 0.00 0.00 Ve
|
||||
HETATM 26 APOL STP C 1 -3.053 21.034 25.802 0.00 0.00 Ve
|
||||
HETATM 27 APOL STP C 1 -2.286 21.303 25.452 0.00 0.00 Ve
|
||||
HETATM15419 POL STP C 1 -4.802 20.822 26.086 0.00 0.00 Ve
|
||||
HETATM15419 POL STP C 1 -3.784 20.874 25.890 0.00 0.00 Ve
|
||||
HETATM15419 POL STP C 1 -2.002 21.755 24.422 0.00 0.00 Ve
|
||||
HETATM15419 POL STP C 1 -3.770 21.486 26.150 0.00 0.00 Ve
|
||||
HETATM15419 POL STP C 1 -3.053 21.034 25.802 0.00 0.00 Ve
|
||||
HETATM15419 POL STP C 1 -2.286 21.303 25.452 0.00 0.00 Ve
|
||||
HETATM 28 APOL STP C 1 -2.467 19.582 26.696 0.00 0.00 Ve
|
||||
HETATM 29 APOL STP C 1 -3.065 18.013 27.593 0.00 0.00 Ve
|
||||
HETATM 30 APOL STP C 1 -4.069 15.575 26.940 0.00 0.00 Ve
|
||||
HETATM 31 APOL STP C 1 -3.587 13.987 38.073 0.00 0.00 Ve
|
||||
HETATM 32 APOL STP C 1 -3.704 14.174 38.166 0.00 0.00 Ve
|
||||
HETATM 33 APOL STP C 1 -5.656 15.984 36.278 0.00 0.00 Ve
|
||||
HETATM 34 APOL STP C 1 -5.504 16.518 38.204 0.00 0.00 Ve
|
||||
HETATM15453 POL STP C 1 -4.069 15.575 26.940 0.00 0.00 Ve
|
||||
HETATM16574 POL STP C 1 -3.587 13.987 38.073 0.00 0.00 Ve
|
||||
HETATM16574 POL STP C 1 -3.704 14.174 38.166 0.00 0.00 Ve
|
||||
HETATM16574 POL STP C 1 -5.656 15.984 36.278 0.00 0.00 Ve
|
||||
HETATM16574 POL STP C 1 -5.504 16.518 38.204 0.00 0.00 Ve
|
||||
HETATM 35 APOL STP C 1 -6.227 18.398 36.193 0.00 0.00 Ve
|
||||
HETATM 36 APOL STP C 1 -3.847 18.514 36.288 0.00 0.00 Ve
|
||||
HETATM 37 APOL STP C 1 -5.712 16.109 39.065 0.00 0.00 Ve
|
||||
HETATM 38 APOL STP C 1 -3.819 14.133 38.275 0.00 0.00 Ve
|
||||
HETATM 39 APOL STP C 1 -4.642 15.555 38.606 0.00 0.00 Ve
|
||||
HETATM 40 APOL STP C 1 -4.979 16.043 38.743 0.00 0.00 Ve
|
||||
HETATM 41 APOL STP C 1 -4.914 16.042 38.749 0.00 0.00 Ve
|
||||
HETATM 42 APOL STP C 1 -4.641 18.226 28.432 0.00 0.00 Ve
|
||||
HETATM16574 POL STP C 1 -3.847 18.514 36.288 0.00 0.00 Ve
|
||||
HETATM16576 POL STP C 1 -5.712 16.109 39.065 0.00 0.00 Ve
|
||||
HETATM16576 POL STP C 1 -3.819 14.133 38.275 0.00 0.00 Ve
|
||||
HETATM16576 POL STP C 1 -4.642 15.555 38.606 0.00 0.00 Ve
|
||||
HETATM16576 POL STP C 1 -4.979 16.043 38.743 0.00 0.00 Ve
|
||||
HETATM16576 POL STP C 1 -4.914 16.042 38.749 0.00 0.00 Ve
|
||||
HETATM16589 POL STP C 1 -4.641 18.226 28.432 0.00 0.00 Ve
|
||||
HETATM 43 APOL STP C 1 -3.129 18.059 27.644 0.00 0.00 Ve
|
||||
HETATM 44 APOL STP C 1 -2.825 18.832 27.555 0.00 0.00 Ve
|
||||
HETATM16589 POL STP C 1 -2.825 18.832 27.555 0.00 0.00 Ve
|
||||
HETATM 45 APOL STP C 1 -3.030 18.141 27.600 0.00 0.00 Ve
|
||||
HETATM 46 APOL STP C 1 -1.764 19.741 31.334 0.00 0.00 Ve
|
||||
HETATM 47 APOL STP C 1 -1.278 19.903 31.356 0.00 0.00 Ve
|
||||
HETATM 48 APOL STP C 1 -1.286 19.922 31.268 0.00 0.00 Ve
|
||||
HETATM 49 APOL STP C 1 -0.653 19.833 28.635 0.00 0.00 Ve
|
||||
HETATM 50 APOL STP C 1 -1.291 18.558 33.444 0.00 0.00 Ve
|
||||
HETATM 51 APOL STP C 1 0.141 18.540 33.212 0.00 0.00 Ve
|
||||
HETATM 52 APOL STP C 1 -0.337 17.740 33.506 0.00 0.00 Ve
|
||||
HETATM 53 APOL STP C 1 -0.856 18.760 27.475 0.00 0.00 Ve
|
||||
HETATM 54 APOL STP C 1 -2.728 14.181 37.978 0.00 0.00 Ve
|
||||
HETATM 55 APOL STP C 1 -0.221 17.529 33.664 0.00 0.00 Ve
|
||||
HETATM16589 POL STP C 1 -1.764 19.741 31.334 0.00 0.00 Ve
|
||||
HETATM16589 POL STP C 1 -1.278 19.903 31.356 0.00 0.00 Ve
|
||||
HETATM16589 POL STP C 1 -1.286 19.922 31.268 0.00 0.00 Ve
|
||||
HETATM16589 POL STP C 1 -0.653 19.833 28.635 0.00 0.00 Ve
|
||||
HETATM16589 POL STP C 1 -1.291 18.558 33.444 0.00 0.00 Ve
|
||||
HETATM16590 POL STP C 1 0.141 18.540 33.212 0.00 0.00 Ve
|
||||
HETATM16590 POL STP C 1 -0.337 17.740 33.506 0.00 0.00 Ve
|
||||
HETATM16592 POL STP C 1 -0.856 18.760 27.475 0.00 0.00 Ve
|
||||
HETATM16620 POL STP C 1 -2.728 14.181 37.978 0.00 0.00 Ve
|
||||
HETATM16621 POL STP C 1 -0.221 17.529 33.664 0.00 0.00 Ve
|
||||
HETATM 56 APOL STP C 1 -3.437 18.918 36.407 0.00 0.00 Ve
|
||||
HETATM 57 APOL STP C 1 -2.278 19.673 36.184 0.00 0.00 Ve
|
||||
HETATM18803 POL STP C 1 -2.278 19.673 36.184 0.00 0.00 Ve
|
||||
HETATM 58 APOL STP C 1 -4.398 20.219 36.733 0.00 0.00 Ve
|
||||
HETATM 59 APOL STP C 1 -1.215 19.866 26.768 0.00 0.00 Ve
|
||||
HETATM19660 POL STP C 1 -1.215 19.866 26.768 0.00 0.00 Ve
|
||||
HETATM 60 APOL STP C 1 -2.296 19.575 26.726 0.00 0.00 Ve
|
||||
HETATM 61 APOL STP C 1 -0.463 19.697 26.108 0.00 0.00 Ve
|
||||
HETATM 62 APOL STP C 1 -0.646 18.417 26.693 0.00 0.00 Ve
|
||||
HETATM 63 APOL STP C 1 -1.504 19.313 27.220 0.00 0.00 Ve
|
||||
HETATM 64 APOL STP C 1 -1.799 19.199 27.242 0.00 0.00 Ve
|
||||
HETATM 65 APOL STP C 1 -1.195 18.862 27.071 0.00 0.00 Ve
|
||||
HETATM19662 POL STP C 1 -0.646 18.417 26.693 0.00 0.00 Ve
|
||||
HETATM19663 POL STP C 1 -1.504 19.313 27.220 0.00 0.00 Ve
|
||||
HETATM19663 POL STP C 1 -1.799 19.199 27.242 0.00 0.00 Ve
|
||||
HETATM19663 POL STP C 1 -1.195 18.862 27.071 0.00 0.00 Ve
|
||||
HETATM 66 APOL STP C 1 -1.255 18.277 26.909 0.00 0.00 Ve
|
||||
HETATM 67 APOL STP C 1 -1.374 19.085 27.170 0.00 0.00 Ve
|
||||
HETATM19663 POL STP C 1 -1.374 19.085 27.170 0.00 0.00 Ve
|
||||
HETATM 68 APOL STP C 1 -1.665 18.991 27.195 0.00 0.00 Ve
|
||||
HETATM 69 APOL STP C 1 0.538 20.926 24.251 0.00 0.00 Ve
|
||||
HETATM 70 APOL STP C 1 -4.253 16.196 38.650 0.00 0.00 Ve
|
||||
HETATM21839 POL STP C 1 -4.253 16.196 38.650 0.00 0.00 Ve
|
||||
HETATM 71 APOL STP C 1 -0.660 17.674 41.151 0.00 0.00 Ve
|
||||
HETATM 72 APOL STP C 1 -0.665 17.381 41.718 0.00 0.00 Ve
|
||||
HETATM 73 APOL STP C 1 -2.320 14.385 37.937 0.00 0.00 Ve
|
||||
HETATM 74 APOL STP C 1 -3.527 17.299 37.574 0.00 0.00 Ve
|
||||
HETATM 75 APOL STP C 1 1.896 18.908 33.762 0.00 0.00 Ve
|
||||
HETATM21839 POL STP C 1 -0.665 17.381 41.718 0.00 0.00 Ve
|
||||
HETATM21839 POL STP C 1 -2.320 14.385 37.937 0.00 0.00 Ve
|
||||
HETATM21840 POL STP C 1 -3.527 17.299 37.574 0.00 0.00 Ve
|
||||
HETATM24188 POL STP C 1 1.896 18.908 33.762 0.00 0.00 Ve
|
||||
HETATM 76 APOL STP C 1 -0.502 20.722 31.885 0.00 0.00 Ve
|
||||
HETATM 77 APOL STP C 1 -0.828 18.820 33.297 0.00 0.00 Ve
|
||||
HETATM 78 APOL STP C 1 -0.715 19.279 32.645 0.00 0.00 Ve
|
||||
HETATM 79 APOL STP C 1 -0.068 18.700 33.204 0.00 0.00 Ve
|
||||
HETATM 80 APOL STP C 1 2.761 18.546 34.093 0.00 0.00 Ve
|
||||
HETATM 81 APOL STP C 1 2.783 18.567 34.049 0.00 0.00 Ve
|
||||
HETATM24191 POL STP C 1 -0.828 18.820 33.297 0.00 0.00 Ve
|
||||
HETATM24191 POL STP C 1 -0.715 19.279 32.645 0.00 0.00 Ve
|
||||
HETATM24191 POL STP C 1 -0.068 18.700 33.204 0.00 0.00 Ve
|
||||
HETATM27229 POL STP C 1 2.761 18.546 34.093 0.00 0.00 Ve
|
||||
HETATM27230 POL STP C 1 2.783 18.567 34.049 0.00 0.00 Ve
|
||||
HETATM 82 APOL STP C 1 -4.983 18.148 28.557 0.00 0.00 Ve
|
||||
HETATM 83 APOL STP C 1 -6.697 18.281 32.723 0.00 0.00 Ve
|
||||
HETATM 84 APOL STP C 1 -6.877 15.226 26.592 0.00 0.00 Ve
|
||||
HETATM 85 APOL STP C 1 -5.571 16.002 26.870 0.00 0.00 Ve
|
||||
HETATM 86 APOL STP C 1 -4.952 18.143 28.746 0.00 0.00 Ve
|
||||
HETATM27380 POL STP C 1 -6.877 15.226 26.592 0.00 0.00 Ve
|
||||
HETATM27383 POL STP C 1 -5.571 16.002 26.870 0.00 0.00 Ve
|
||||
HETATM27383 POL STP C 1 -4.952 18.143 28.746 0.00 0.00 Ve
|
||||
HETATM 87 APOL STP C 1 -4.516 15.952 27.324 0.00 0.00 Ve
|
||||
HETATM 88 APOL STP C 1 -6.455 17.186 32.808 0.00 0.00 Ve
|
||||
HETATM 89 APOL STP C 1 -6.466 17.333 32.806 0.00 0.00 Ve
|
||||
HETATM 90 APOL STP C 1 -5.335 18.346 31.496 0.00 0.00 Ve
|
||||
HETATM 91 APOL STP C 1 -5.324 18.315 31.552 0.00 0.00 Ve
|
||||
HETATM 92 APOL STP C 1 -3.887 15.796 31.076 0.00 0.00 Ve
|
||||
HETATM27384 POL STP C 1 -5.335 18.346 31.496 0.00 0.00 Ve
|
||||
HETATM27384 POL STP C 1 -5.324 18.315 31.552 0.00 0.00 Ve
|
||||
HETATM27384 POL STP C 1 -3.887 15.796 31.076 0.00 0.00 Ve
|
||||
HETATM 93 APOL STP C 1 -3.831 15.614 31.082 0.00 0.00 Ve
|
||||
HETATM 94 APOL STP C 1 -5.263 16.341 42.194 0.00 0.00 Ve
|
||||
HETATM 95 APOL STP C 1 -4.438 16.373 40.937 0.00 0.00 Ve
|
||||
HETATM 96 APOL STP C 1 -4.111 16.415 42.058 0.00 0.00 Ve
|
||||
HETATM 97 APOL STP C 1 -6.809 16.200 40.052 0.00 0.00 Ve
|
||||
HETATM 98 APOL STP C 1 -6.390 16.221 39.684 0.00 0.00 Ve
|
||||
HETATM 99 APOL STP C 1 2.836 18.727 33.815 0.00 0.00 Ve
|
||||
HETATM 100 APOL STP C 1 2.888 18.613 33.980 0.00 0.00 Ve
|
||||
HETATM28623 POL STP C 1 -5.263 16.341 42.194 0.00 0.00 Ve
|
||||
HETATM28626 POL STP C 1 -4.438 16.373 40.937 0.00 0.00 Ve
|
||||
HETATM28626 POL STP C 1 -4.111 16.415 42.058 0.00 0.00 Ve
|
||||
HETATM28630 POL STP C 1 -6.809 16.200 40.052 0.00 0.00 Ve
|
||||
HETATM28630 POL STP C 1 -6.390 16.221 39.684 0.00 0.00 Ve
|
||||
HETATM35227 POL STP C 1 2.836 18.727 33.815 0.00 0.00 Ve
|
||||
HETATM35227 POL STP C 1 2.888 18.613 33.980 0.00 0.00 Ve
|
||||
|
||||
@@ -12,8 +12,8 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0000
|
||||
HEADER 6 - Hydrophobicity Score : 12.9615
|
||||
HEADER 7 - Polarity Score : 15
|
||||
HEADER 8 - Amino Acid based volume Score : 3.4615
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 1933.8832
|
||||
HEADER 10 -Pocket volume (convex hull) : 700.1219
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 1910.4324
|
||||
HEADER 10 - Pocket volume (convex hull) : 700.1219
|
||||
HEADER 11 - Charge Score : -2
|
||||
HEADER 12 - Local hydrophobic density Score : 19.6429
|
||||
HEADER 13 - Number of apolar alpha sphere : 28
|
||||
|
||||
@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0000
|
||||
HEADER 6 - Hydrophobicity Score : 12.9615
|
||||
HEADER 7 - Polarity Score : 15
|
||||
HEADER 8 - Volume Score : 3.4615
|
||||
HEADER 9 - Real volume (approximation) : 1933.8832
|
||||
HEADER 9 - Real volume (approximation) : 1910.4324
|
||||
HEADER 10 - Charge Score : -2
|
||||
HEADER 11 - Local hydrophobic density Score : 19.6429
|
||||
HEADER 12 - Number of apolar alpha sphere : 28
|
||||
|
||||
@@ -5,7 +5,7 @@ Pocket 1 :
|
||||
Total SASA : 56.959
|
||||
Polar SASA : 36.430
|
||||
Apolar SASA : 20.530
|
||||
Volume : 386.650
|
||||
Volume : 403.684
|
||||
Mean local hydrophobic density : 14.625
|
||||
Mean alpha sphere radius : 3.873
|
||||
Mean alp. sph. solvent access : 0.467
|
||||
@@ -17,7 +17,7 @@ Pocket 1 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 3.695
|
||||
Cent. of mass - Alpha Sphere max dist: 8.946
|
||||
Flexibility : 0.704
|
||||
Flexibility : 0.535
|
||||
|
||||
Pocket 2 :
|
||||
Score : 0.322
|
||||
@@ -26,7 +26,7 @@ Pocket 2 :
|
||||
Total SASA : 228.206
|
||||
Polar SASA : 123.142
|
||||
Apolar SASA : 105.064
|
||||
Volume : 933.613
|
||||
Volume : 949.979
|
||||
Mean local hydrophobic density : 9.059
|
||||
Mean alpha sphere radius : 4.049
|
||||
Mean alp. sph. solvent access : 0.543
|
||||
@@ -38,7 +38,7 @@ Pocket 2 :
|
||||
Proportion of polar atoms: 49.020
|
||||
Alpha sphere density : 7.507
|
||||
Cent. of mass - Alpha Sphere max dist: 20.590
|
||||
Flexibility : 0.533
|
||||
Flexibility : 0.405
|
||||
|
||||
Pocket 3 :
|
||||
Score : 0.308
|
||||
@@ -47,7 +47,7 @@ Pocket 3 :
|
||||
Total SASA : 175.232
|
||||
Polar SASA : 94.974
|
||||
Apolar SASA : 80.258
|
||||
Volume : 801.518
|
||||
Volume : 784.998
|
||||
Mean local hydrophobic density : 14.000
|
||||
Mean alpha sphere radius : 3.962
|
||||
Mean alp. sph. solvent access : 0.466
|
||||
@@ -59,7 +59,7 @@ Pocket 3 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 6.192
|
||||
Cent. of mass - Alpha Sphere max dist: 15.864
|
||||
Flexibility : 0.538
|
||||
Flexibility : 0.409
|
||||
|
||||
Pocket 4 :
|
||||
Score : 0.236
|
||||
@@ -68,7 +68,7 @@ Pocket 4 :
|
||||
Total SASA : 59.367
|
||||
Polar SASA : 27.969
|
||||
Apolar SASA : 31.398
|
||||
Volume : 273.478
|
||||
Volume : 268.599
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 4.070
|
||||
Mean alp. sph. solvent access : 0.587
|
||||
@@ -80,16 +80,58 @@ Pocket 4 :
|
||||
Proportion of polar atoms: 46.667
|
||||
Alpha sphere density : 2.572
|
||||
Cent. of mass - Alpha Sphere max dist: 6.347
|
||||
Flexibility : 0.466
|
||||
Flexibility : 0.354
|
||||
|
||||
Pocket 5 :
|
||||
Score : 0.232
|
||||
Druggability Score : 0.171
|
||||
Number of Alpha Spheres : 56
|
||||
Total SASA : 147.910
|
||||
Polar SASA : 69.414
|
||||
Apolar SASA : 78.496
|
||||
Volume : 551.668
|
||||
Mean local hydrophobic density : 20.200
|
||||
Mean alpha sphere radius : 3.851
|
||||
Mean alp. sph. solvent access : 0.514
|
||||
Apolar alpha sphere proportion : 0.536
|
||||
Hydrophobicity score: 43.000
|
||||
Volume score: 4.250
|
||||
Polarity score: 6
|
||||
Charge score : 1
|
||||
Proportion of polar atoms: 34.211
|
||||
Alpha sphere density : 5.248
|
||||
Cent. of mass - Alpha Sphere max dist: 11.947
|
||||
Flexibility : 0.585
|
||||
|
||||
Pocket 6 :
|
||||
Score : 0.210
|
||||
Druggability Score : 0.088
|
||||
Number of Alpha Spheres : 44
|
||||
Total SASA : 124.563
|
||||
Polar SASA : 59.351
|
||||
Apolar SASA : 65.212
|
||||
Volume : 511.022
|
||||
Mean local hydrophobic density : 18.917
|
||||
Mean alpha sphere radius : 3.912
|
||||
Mean alp. sph. solvent access : 0.568
|
||||
Apolar alpha sphere proportion : 0.545
|
||||
Hydrophobicity score: 27.214
|
||||
Volume score: 4.714
|
||||
Polarity score: 7
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 33.333
|
||||
Alpha sphere density : 5.014
|
||||
Cent. of mass - Alpha Sphere max dist: 10.663
|
||||
Flexibility : 0.592
|
||||
|
||||
Pocket 7 :
|
||||
Score : 0.181
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 18
|
||||
Total SASA : 86.033
|
||||
Polar SASA : 58.257
|
||||
Apolar SASA : 27.775
|
||||
Volume : 419.163
|
||||
Volume : 423.183
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 3.979
|
||||
Mean alp. sph. solvent access : 0.692
|
||||
@@ -101,37 +143,16 @@ Pocket 5 :
|
||||
Proportion of polar atoms: 65.000
|
||||
Alpha sphere density : 4.911
|
||||
Cent. of mass - Alpha Sphere max dist: 10.576
|
||||
Flexibility : 0.580
|
||||
Flexibility : 0.440
|
||||
|
||||
Pocket 6 :
|
||||
Score : 0.152
|
||||
Druggability Score : 0.006
|
||||
Number of Alpha Spheres : 27
|
||||
Total SASA : 70.207
|
||||
Polar SASA : 30.355
|
||||
Apolar SASA : 39.852
|
||||
Volume : 252.148
|
||||
Mean local hydrophobic density : 6.667
|
||||
Mean alpha sphere radius : 3.668
|
||||
Mean alp. sph. solvent access : 0.402
|
||||
Apolar alpha sphere proportion : 0.333
|
||||
Hydrophobicity score: 49.333
|
||||
Volume score: 4.778
|
||||
Polarity score: 5
|
||||
Charge score : 1
|
||||
Proportion of polar atoms: 40.000
|
||||
Alpha sphere density : 3.400
|
||||
Cent. of mass - Alpha Sphere max dist: 8.144
|
||||
Flexibility : 0.719
|
||||
|
||||
Pocket 7 :
|
||||
Pocket 8 :
|
||||
Score : 0.151
|
||||
Druggability Score : 0.348
|
||||
Number of Alpha Spheres : 59
|
||||
Total SASA : 179.558
|
||||
Polar SASA : 88.590
|
||||
Apolar SASA : 90.968
|
||||
Volume : 645.087
|
||||
Volume : 666.014
|
||||
Mean local hydrophobic density : 25.000
|
||||
Mean alpha sphere radius : 3.965
|
||||
Mean alp. sph. solvent access : 0.500
|
||||
@@ -143,16 +164,16 @@ Pocket 7 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 5.590
|
||||
Cent. of mass - Alpha Sphere max dist: 14.341
|
||||
Flexibility : 0.408
|
||||
Flexibility : 0.310
|
||||
|
||||
Pocket 8 :
|
||||
Pocket 9 :
|
||||
Score : 0.138
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 42
|
||||
Total SASA : 132.756
|
||||
Polar SASA : 90.489
|
||||
Apolar SASA : 42.267
|
||||
Volume : 477.150
|
||||
Volume : 484.920
|
||||
Mean local hydrophobic density : 2.800
|
||||
Mean alpha sphere radius : 3.936
|
||||
Mean alp. sph. solvent access : 0.547
|
||||
@@ -164,28 +185,7 @@ Pocket 8 :
|
||||
Proportion of polar atoms: 55.172
|
||||
Alpha sphere density : 4.899
|
||||
Cent. of mass - Alpha Sphere max dist: 14.694
|
||||
Flexibility : 0.915
|
||||
|
||||
Pocket 9 :
|
||||
Score : 0.129
|
||||
Druggability Score : 0.006
|
||||
Number of Alpha Spheres : 18
|
||||
Total SASA : 51.800
|
||||
Polar SASA : 20.402
|
||||
Apolar SASA : 31.398
|
||||
Volume : 216.365
|
||||
Mean local hydrophobic density : 10.000
|
||||
Mean alpha sphere radius : 3.909
|
||||
Mean alp. sph. solvent access : 0.554
|
||||
Apolar alpha sphere proportion : 0.611
|
||||
Hydrophobicity score: 48.500
|
||||
Volume score: 4.750
|
||||
Polarity score: 2
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 29.412
|
||||
Alpha sphere density : 2.994
|
||||
Cent. of mass - Alpha Sphere max dist: 6.481
|
||||
Flexibility : 0.699
|
||||
Flexibility : 0.695
|
||||
|
||||
Pocket 10 :
|
||||
Score : 0.097
|
||||
@@ -194,7 +194,7 @@ Pocket 10 :
|
||||
Total SASA : 70.487
|
||||
Polar SASA : 36.673
|
||||
Apolar SASA : 33.814
|
||||
Volume : 241.612
|
||||
Volume : 239.490
|
||||
Mean local hydrophobic density : 17.000
|
||||
Mean alpha sphere radius : 4.036
|
||||
Mean alp. sph. solvent access : 0.559
|
||||
@@ -206,7 +206,7 @@ Pocket 10 :
|
||||
Proportion of polar atoms: 30.435
|
||||
Alpha sphere density : 2.440
|
||||
Cent. of mass - Alpha Sphere max dist: 5.602
|
||||
Flexibility : 0.482
|
||||
Flexibility : 0.366
|
||||
|
||||
Pocket 11 :
|
||||
Score : 0.093
|
||||
@@ -215,7 +215,7 @@ Pocket 11 :
|
||||
Total SASA : 233.274
|
||||
Polar SASA : 106.473
|
||||
Apolar SASA : 126.801
|
||||
Volume : 832.296
|
||||
Volume : 840.390
|
||||
Mean local hydrophobic density : 3.556
|
||||
Mean alpha sphere radius : 4.073
|
||||
Mean alp. sph. solvent access : 0.681
|
||||
@@ -227,7 +227,7 @@ Pocket 11 :
|
||||
Proportion of polar atoms: 47.059
|
||||
Alpha sphere density : 6.966
|
||||
Cent. of mass - Alpha Sphere max dist: 19.633
|
||||
Flexibility : 0.409
|
||||
Flexibility : 0.310
|
||||
|
||||
Pocket 12 :
|
||||
Score : 0.087
|
||||
@@ -236,7 +236,7 @@ Pocket 12 :
|
||||
Total SASA : 52.033
|
||||
Polar SASA : 38.750
|
||||
Apolar SASA : 13.284
|
||||
Volume : 130.401
|
||||
Volume : 130.600
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.639
|
||||
Mean alp. sph. solvent access : 0.469
|
||||
@@ -248,7 +248,7 @@ Pocket 12 :
|
||||
Proportion of polar atoms: 52.632
|
||||
Alpha sphere density : 2.073
|
||||
Cent. of mass - Alpha Sphere max dist: 4.278
|
||||
Flexibility : 0.509
|
||||
Flexibility : 0.387
|
||||
|
||||
Pocket 13 :
|
||||
Score : 0.082
|
||||
@@ -257,7 +257,7 @@ Pocket 13 :
|
||||
Total SASA : 38.749
|
||||
Polar SASA : 27.880
|
||||
Apolar SASA : 10.869
|
||||
Volume : 119.578
|
||||
Volume : 121.121
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 3.723
|
||||
Mean alp. sph. solvent access : 0.436
|
||||
@@ -269,7 +269,7 @@ Pocket 13 :
|
||||
Proportion of polar atoms: 56.250
|
||||
Alpha sphere density : 1.703
|
||||
Cent. of mass - Alpha Sphere max dist: 3.731
|
||||
Flexibility : 0.378
|
||||
Flexibility : 0.287
|
||||
|
||||
Pocket 14 :
|
||||
Score : 0.080
|
||||
@@ -278,7 +278,7 @@ Pocket 14 :
|
||||
Total SASA : 42.368
|
||||
Polar SASA : 29.084
|
||||
Apolar SASA : 13.284
|
||||
Volume : 118.943
|
||||
Volume : 118.067
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.698
|
||||
Mean alp. sph. solvent access : 0.488
|
||||
@@ -290,7 +290,7 @@ Pocket 14 :
|
||||
Proportion of polar atoms: 68.750
|
||||
Alpha sphere density : 1.567
|
||||
Cent. of mass - Alpha Sphere max dist: 3.471
|
||||
Flexibility : 0.729
|
||||
Flexibility : 0.554
|
||||
|
||||
Pocket 15 :
|
||||
Score : 0.077
|
||||
@@ -299,7 +299,7 @@ Pocket 15 :
|
||||
Total SASA : 135.418
|
||||
Polar SASA : 78.659
|
||||
Apolar SASA : 56.759
|
||||
Volume : 508.468
|
||||
Volume : 496.615
|
||||
Mean local hydrophobic density : 8.000
|
||||
Mean alpha sphere radius : 3.823
|
||||
Mean alp. sph. solvent access : 0.435
|
||||
@@ -311,7 +311,7 @@ Pocket 15 :
|
||||
Proportion of polar atoms: 48.387
|
||||
Alpha sphere density : 3.920
|
||||
Cent. of mass - Alpha Sphere max dist: 10.386
|
||||
Flexibility : 0.795
|
||||
Flexibility : 0.604
|
||||
|
||||
Pocket 16 :
|
||||
Score : 0.074
|
||||
@@ -320,7 +320,7 @@ Pocket 16 :
|
||||
Total SASA : 63.026
|
||||
Polar SASA : 40.892
|
||||
Apolar SASA : 22.133
|
||||
Volume : 166.282
|
||||
Volume : 170.154
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 3.696
|
||||
Mean alp. sph. solvent access : 0.392
|
||||
@@ -332,7 +332,7 @@ Pocket 16 :
|
||||
Proportion of polar atoms: 60.000
|
||||
Alpha sphere density : 2.748
|
||||
Cent. of mass - Alpha Sphere max dist: 5.469
|
||||
Flexibility : 0.476
|
||||
Flexibility : 0.362
|
||||
|
||||
Pocket 17 :
|
||||
Score : 0.073
|
||||
@@ -341,7 +341,7 @@ Pocket 17 :
|
||||
Total SASA : 98.912
|
||||
Polar SASA : 71.137
|
||||
Apolar SASA : 27.775
|
||||
Volume : 320.310
|
||||
Volume : 308.789
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 3.874
|
||||
Mean alp. sph. solvent access : 0.623
|
||||
@@ -353,7 +353,7 @@ Pocket 17 :
|
||||
Proportion of polar atoms: 52.941
|
||||
Alpha sphere density : 4.470
|
||||
Cent. of mass - Alpha Sphere max dist: 10.659
|
||||
Flexibility : 0.614
|
||||
Flexibility : 0.466
|
||||
|
||||
Pocket 18 :
|
||||
Score : 0.070
|
||||
@@ -362,7 +362,7 @@ Pocket 18 :
|
||||
Total SASA : 78.181
|
||||
Polar SASA : 26.986
|
||||
Apolar SASA : 51.195
|
||||
Volume : 284.181
|
||||
Volume : 285.409
|
||||
Mean local hydrophobic density : 16.000
|
||||
Mean alpha sphere radius : 3.875
|
||||
Mean alp. sph. solvent access : 0.568
|
||||
@@ -374,7 +374,7 @@ Pocket 18 :
|
||||
Proportion of polar atoms: 28.571
|
||||
Alpha sphere density : 3.012
|
||||
Cent. of mass - Alpha Sphere max dist: 7.183
|
||||
Flexibility : 0.775
|
||||
Flexibility : 0.589
|
||||
|
||||
Pocket 19 :
|
||||
Score : 0.054
|
||||
@@ -383,7 +383,7 @@ Pocket 19 :
|
||||
Total SASA : 104.741
|
||||
Polar SASA : 74.550
|
||||
Apolar SASA : 30.191
|
||||
Volume : 370.999
|
||||
Volume : 368.619
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 4.001
|
||||
Mean alp. sph. solvent access : 0.533
|
||||
@@ -395,7 +395,7 @@ Pocket 19 :
|
||||
Proportion of polar atoms: 56.000
|
||||
Alpha sphere density : 3.323
|
||||
Cent. of mass - Alpha Sphere max dist: 7.437
|
||||
Flexibility : 0.801
|
||||
Flexibility : 0.608
|
||||
|
||||
Pocket 20 :
|
||||
Score : 0.048
|
||||
@@ -404,7 +404,7 @@ Pocket 20 :
|
||||
Total SASA : 82.549
|
||||
Polar SASA : 55.981
|
||||
Apolar SASA : 26.568
|
||||
Volume : 279.142
|
||||
Volume : 285.215
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 4.020
|
||||
Mean alp. sph. solvent access : 0.698
|
||||
@@ -416,7 +416,7 @@ Pocket 20 :
|
||||
Proportion of polar atoms: 57.895
|
||||
Alpha sphere density : 3.081
|
||||
Cent. of mass - Alpha Sphere max dist: 6.744
|
||||
Flexibility : 0.509
|
||||
Flexibility : 0.387
|
||||
|
||||
Pocket 21 :
|
||||
Score : 0.047
|
||||
@@ -425,7 +425,7 @@ Pocket 21 :
|
||||
Total SASA : 113.874
|
||||
Polar SASA : 47.454
|
||||
Apolar SASA : 66.420
|
||||
Volume : 359.691
|
||||
Volume : 362.104
|
||||
Mean local hydrophobic density : 12.000
|
||||
Mean alpha sphere radius : 3.928
|
||||
Mean alp. sph. solvent access : 0.660
|
||||
@@ -437,7 +437,7 @@ Pocket 21 :
|
||||
Proportion of polar atoms: 47.826
|
||||
Alpha sphere density : 4.119
|
||||
Cent. of mass - Alpha Sphere max dist: 11.144
|
||||
Flexibility : 0.448
|
||||
Flexibility : 0.340
|
||||
|
||||
Pocket 22 :
|
||||
Score : 0.044
|
||||
@@ -446,7 +446,7 @@ Pocket 22 :
|
||||
Total SASA : 55.714
|
||||
Polar SASA : 19.485
|
||||
Apolar SASA : 36.229
|
||||
Volume : 231.692
|
||||
Volume : 228.186
|
||||
Mean local hydrophobic density : 12.000
|
||||
Mean alpha sphere radius : 4.067
|
||||
Mean alp. sph. solvent access : 0.673
|
||||
@@ -458,7 +458,7 @@ Pocket 22 :
|
||||
Proportion of polar atoms: 41.176
|
||||
Alpha sphere density : 2.248
|
||||
Cent. of mass - Alpha Sphere max dist: 5.161
|
||||
Flexibility : 0.522
|
||||
Flexibility : 0.396
|
||||
|
||||
Pocket 23 :
|
||||
Score : 0.043
|
||||
@@ -467,7 +467,7 @@ Pocket 23 :
|
||||
Total SASA : 110.639
|
||||
Polar SASA : 65.956
|
||||
Apolar SASA : 44.682
|
||||
Volume : 373.423
|
||||
Volume : 387.846
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 4.152
|
||||
Mean alp. sph. solvent access : 0.666
|
||||
@@ -479,7 +479,7 @@ Pocket 23 :
|
||||
Proportion of polar atoms: 42.857
|
||||
Alpha sphere density : 4.071
|
||||
Cent. of mass - Alpha Sphere max dist: 10.454
|
||||
Flexibility : 0.621
|
||||
Flexibility : 0.472
|
||||
|
||||
Pocket 24 :
|
||||
Score : 0.040
|
||||
@@ -488,7 +488,7 @@ Pocket 24 :
|
||||
Total SASA : 52.460
|
||||
Polar SASA : 25.892
|
||||
Apolar SASA : 26.568
|
||||
Volume : 201.565
|
||||
Volume : 193.355
|
||||
Mean local hydrophobic density : 6.000
|
||||
Mean alpha sphere radius : 3.959
|
||||
Mean alp. sph. solvent access : 0.551
|
||||
@@ -500,7 +500,7 @@ Pocket 24 :
|
||||
Proportion of polar atoms: 53.333
|
||||
Alpha sphere density : 1.785
|
||||
Cent. of mass - Alpha Sphere max dist: 3.872
|
||||
Flexibility : 0.657
|
||||
Flexibility : 0.499
|
||||
|
||||
Pocket 25 :
|
||||
Score : 0.039
|
||||
@@ -509,7 +509,7 @@ Pocket 25 :
|
||||
Total SASA : 52.442
|
||||
Polar SASA : 35.535
|
||||
Apolar SASA : 16.907
|
||||
Volume : 238.630
|
||||
Volume : 233.317
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.883
|
||||
Mean alp. sph. solvent access : 0.594
|
||||
@@ -521,7 +521,7 @@ Pocket 25 :
|
||||
Proportion of polar atoms: 57.143
|
||||
Alpha sphere density : 2.162
|
||||
Cent. of mass - Alpha Sphere max dist: 4.767
|
||||
Flexibility : 0.324
|
||||
Flexibility : 0.246
|
||||
|
||||
Pocket 26 :
|
||||
Score : 0.035
|
||||
@@ -530,7 +530,7 @@ Pocket 26 :
|
||||
Total SASA : 91.621
|
||||
Polar SASA : 60.223
|
||||
Apolar SASA : 31.398
|
||||
Volume : 357.614
|
||||
Volume : 354.787
|
||||
Mean local hydrophobic density : 1.000
|
||||
Mean alpha sphere radius : 3.998
|
||||
Mean alp. sph. solvent access : 0.463
|
||||
@@ -542,7 +542,7 @@ Pocket 26 :
|
||||
Proportion of polar atoms: 60.000
|
||||
Alpha sphere density : 3.042
|
||||
Cent. of mass - Alpha Sphere max dist: 6.995
|
||||
Flexibility : 0.440
|
||||
Flexibility : 0.334
|
||||
|
||||
Pocket 27 :
|
||||
Score : 0.030
|
||||
@@ -551,7 +551,7 @@ Pocket 27 :
|
||||
Total SASA : 49.108
|
||||
Polar SASA : 12.880
|
||||
Apolar SASA : 36.229
|
||||
Volume : 197.723
|
||||
Volume : 202.557
|
||||
Mean local hydrophobic density : 4.000
|
||||
Mean alpha sphere radius : 3.928
|
||||
Mean alp. sph. solvent access : 0.629
|
||||
@@ -563,7 +563,7 @@ Pocket 27 :
|
||||
Proportion of polar atoms: 42.857
|
||||
Alpha sphere density : 2.002
|
||||
Cent. of mass - Alpha Sphere max dist: 4.999
|
||||
Flexibility : 0.702
|
||||
Flexibility : 0.533
|
||||
|
||||
Pocket 28 :
|
||||
Score : 0.028
|
||||
@@ -572,7 +572,7 @@ Pocket 28 :
|
||||
Total SASA : 95.771
|
||||
Polar SASA : 37.567
|
||||
Apolar SASA : 58.204
|
||||
Volume : 272.798
|
||||
Volume : 272.290
|
||||
Mean local hydrophobic density : 13.000
|
||||
Mean alpha sphere radius : 3.876
|
||||
Mean alp. sph. solvent access : 0.490
|
||||
@@ -584,7 +584,7 @@ Pocket 28 :
|
||||
Proportion of polar atoms: 33.333
|
||||
Alpha sphere density : 2.525
|
||||
Cent. of mass - Alpha Sphere max dist: 5.760
|
||||
Flexibility : 0.428
|
||||
Flexibility : 0.325
|
||||
|
||||
Pocket 29 :
|
||||
Score : 0.024
|
||||
@@ -593,7 +593,7 @@ Pocket 29 :
|
||||
Total SASA : 113.046
|
||||
Polar SASA : 71.987
|
||||
Apolar SASA : 41.059
|
||||
Volume : 382.428
|
||||
Volume : 380.582
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 4.070
|
||||
Mean alp. sph. solvent access : 0.694
|
||||
@@ -605,7 +605,7 @@ Pocket 29 :
|
||||
Proportion of polar atoms: 57.143
|
||||
Alpha sphere density : 3.541
|
||||
Cent. of mass - Alpha Sphere max dist: 7.664
|
||||
Flexibility : 0.809
|
||||
Flexibility : 0.614
|
||||
|
||||
Pocket 30 :
|
||||
Score : 0.022
|
||||
@@ -614,7 +614,7 @@ Pocket 30 :
|
||||
Total SASA : 126.450
|
||||
Polar SASA : 43.124
|
||||
Apolar SASA : 83.326
|
||||
Volume : 415.124
|
||||
Volume : 411.148
|
||||
Mean local hydrophobic density : 7.000
|
||||
Mean alpha sphere radius : 4.025
|
||||
Mean alp. sph. solvent access : 0.620
|
||||
@@ -626,7 +626,7 @@ Pocket 30 :
|
||||
Proportion of polar atoms: 47.826
|
||||
Alpha sphere density : 4.752
|
||||
Cent. of mass - Alpha Sphere max dist: 12.329
|
||||
Flexibility : 0.419
|
||||
Flexibility : 0.319
|
||||
|
||||
Pocket 31 :
|
||||
Score : 0.013
|
||||
@@ -635,7 +635,7 @@ Pocket 31 :
|
||||
Total SASA : 105.586
|
||||
Polar SASA : 54.866
|
||||
Apolar SASA : 50.720
|
||||
Volume : 376.423
|
||||
Volume : 384.491
|
||||
Mean local hydrophobic density : 3.000
|
||||
Mean alpha sphere radius : 3.971
|
||||
Mean alp. sph. solvent access : 0.594
|
||||
@@ -647,7 +647,7 @@ Pocket 31 :
|
||||
Proportion of polar atoms: 42.857
|
||||
Alpha sphere density : 3.649
|
||||
Cent. of mass - Alpha Sphere max dist: 9.255
|
||||
Flexibility : 0.610
|
||||
Flexibility : 0.464
|
||||
|
||||
Pocket 32 :
|
||||
Score : 0.011
|
||||
@@ -656,7 +656,7 @@ Pocket 32 :
|
||||
Total SASA : 84.302
|
||||
Polar SASA : 51.696
|
||||
Apolar SASA : 32.606
|
||||
Volume : 243.039
|
||||
Volume : 242.765
|
||||
Mean local hydrophobic density : 4.000
|
||||
Mean alpha sphere radius : 3.851
|
||||
Mean alp. sph. solvent access : 0.583
|
||||
@@ -668,7 +668,7 @@ Pocket 32 :
|
||||
Proportion of polar atoms: 44.444
|
||||
Alpha sphere density : 3.116
|
||||
Cent. of mass - Alpha Sphere max dist: 6.911
|
||||
Flexibility : 0.754
|
||||
Flexibility : 0.573
|
||||
|
||||
Pocket 33 :
|
||||
Score : 0.006
|
||||
@@ -677,7 +677,7 @@ Pocket 33 :
|
||||
Total SASA : 78.442
|
||||
Polar SASA : 28.929
|
||||
Apolar SASA : 49.513
|
||||
Volume : 227.359
|
||||
Volume : 218.631
|
||||
Mean local hydrophobic density : 11.000
|
||||
Mean alpha sphere radius : 3.905
|
||||
Mean alp. sph. solvent access : 0.622
|
||||
@@ -689,37 +689,58 @@ Pocket 33 :
|
||||
Proportion of polar atoms: 33.333
|
||||
Alpha sphere density : 2.894
|
||||
Cent. of mass - Alpha Sphere max dist: 6.487
|
||||
Flexibility : 0.378
|
||||
Flexibility : 0.287
|
||||
|
||||
Pocket 34 :
|
||||
Score : -0.002
|
||||
Druggability Score : 0.034
|
||||
Number of Alpha Spheres : 27
|
||||
Total SASA : 81.212
|
||||
Polar SASA : 40.153
|
||||
Apolar SASA : 41.059
|
||||
Volume : 281.548
|
||||
Mean local hydrophobic density : 20.000
|
||||
Mean alpha sphere radius : 4.025
|
||||
Mean alp. sph. solvent access : 0.619
|
||||
Apolar alpha sphere proportion : 0.778
|
||||
Hydrophobicity score: 31.000
|
||||
Volume score: 4.600
|
||||
Polarity score: 3
|
||||
Charge score : 1
|
||||
Proportion of polar atoms: 27.778
|
||||
Alpha sphere density : 2.216
|
||||
Cent. of mass - Alpha Sphere max dist: 6.237
|
||||
Flexibility : 0.813
|
||||
Score : -0.004
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 21
|
||||
Total SASA : 67.132
|
||||
Polar SASA : 24.865
|
||||
Apolar SASA : 42.267
|
||||
Volume : 246.548
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 3.929
|
||||
Mean alp. sph. solvent access : 0.500
|
||||
Apolar alpha sphere proportion : 0.286
|
||||
Hydrophobicity score: 14.167
|
||||
Volume score: 4.833
|
||||
Polarity score: 5
|
||||
Charge score : 0
|
||||
Proportion of polar atoms: 46.154
|
||||
Alpha sphere density : 2.031
|
||||
Cent. of mass - Alpha Sphere max dist: 4.691
|
||||
Flexibility : 0.776
|
||||
|
||||
Pocket 35 :
|
||||
Score : -0.020
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 18
|
||||
Total SASA : 60.438
|
||||
Polar SASA : 29.040
|
||||
Apolar SASA : 31.398
|
||||
Volume : 208.154
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 4.142
|
||||
Mean alp. sph. solvent access : 0.600
|
||||
Apolar alpha sphere proportion : 0.333
|
||||
Hydrophobicity score: -32.833
|
||||
Volume score: 4.333
|
||||
Polarity score: 6
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 56.250
|
||||
Alpha sphere density : 1.755
|
||||
Cent. of mass - Alpha Sphere max dist: 3.686
|
||||
Flexibility : 0.691
|
||||
|
||||
Pocket 36 :
|
||||
Score : -0.020
|
||||
Druggability Score : 0.001
|
||||
Number of Alpha Spheres : 16
|
||||
Total SASA : 55.577
|
||||
Polar SASA : 11.786
|
||||
Apolar SASA : 43.791
|
||||
Volume : 155.436
|
||||
Volume : 155.244
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 3.819
|
||||
Mean alp. sph. solvent access : 0.487
|
||||
@@ -731,16 +752,16 @@ Pocket 35 :
|
||||
Proportion of polar atoms: 41.667
|
||||
Alpha sphere density : 1.680
|
||||
Cent. of mass - Alpha Sphere max dist: 4.107
|
||||
Flexibility : 0.271
|
||||
Flexibility : 0.206
|
||||
|
||||
Pocket 36 :
|
||||
Pocket 37 :
|
||||
Score : -0.021
|
||||
Druggability Score : 0.194
|
||||
Number of Alpha Spheres : 26
|
||||
Total SASA : 93.206
|
||||
Polar SASA : 26.786
|
||||
Apolar SASA : 66.420
|
||||
Volume : 302.742
|
||||
Volume : 290.469
|
||||
Mean local hydrophobic density : 21.000
|
||||
Mean alpha sphere radius : 4.066
|
||||
Mean alp. sph. solvent access : 0.589
|
||||
@@ -752,28 +773,7 @@ Pocket 36 :
|
||||
Proportion of polar atoms: 40.000
|
||||
Alpha sphere density : 2.663
|
||||
Cent. of mass - Alpha Sphere max dist: 7.896
|
||||
Flexibility : 0.760
|
||||
|
||||
Pocket 37 :
|
||||
Score : -0.026
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 16
|
||||
Total SASA : 53.873
|
||||
Polar SASA : 23.683
|
||||
Apolar SASA : 30.191
|
||||
Volume : 165.159
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 4.147
|
||||
Mean alp. sph. solvent access : 0.584
|
||||
Apolar alpha sphere proportion : 0.375
|
||||
Hydrophobicity score: -32.833
|
||||
Volume score: 4.333
|
||||
Polarity score: 6
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 53.333
|
||||
Alpha sphere density : 1.534
|
||||
Cent. of mass - Alpha Sphere max dist: 3.589
|
||||
Flexibility : 0.901
|
||||
Flexibility : 0.577
|
||||
|
||||
Pocket 38 :
|
||||
Score : -0.028
|
||||
@@ -782,7 +782,7 @@ Pocket 38 :
|
||||
Total SASA : 118.852
|
||||
Polar SASA : 64.509
|
||||
Apolar SASA : 54.343
|
||||
Volume : 373.641
|
||||
Volume : 381.890
|
||||
Mean local hydrophobic density : 6.000
|
||||
Mean alpha sphere radius : 3.944
|
||||
Mean alp. sph. solvent access : 0.571
|
||||
@@ -794,7 +794,7 @@ Pocket 38 :
|
||||
Proportion of polar atoms: 42.857
|
||||
Alpha sphere density : 3.875
|
||||
Cent. of mass - Alpha Sphere max dist: 9.016
|
||||
Flexibility : 0.547
|
||||
Flexibility : 0.415
|
||||
|
||||
Pocket 39 :
|
||||
Score : -0.029
|
||||
@@ -803,7 +803,7 @@ Pocket 39 :
|
||||
Total SASA : 108.466
|
||||
Polar SASA : 42.858
|
||||
Apolar SASA : 65.608
|
||||
Volume : 289.661
|
||||
Volume : 292.747
|
||||
Mean local hydrophobic density : 2.000
|
||||
Mean alpha sphere radius : 3.867
|
||||
Mean alp. sph. solvent access : 0.434
|
||||
@@ -815,37 +815,16 @@ Pocket 39 :
|
||||
Proportion of polar atoms: 42.105
|
||||
Alpha sphere density : 3.379
|
||||
Cent. of mass - Alpha Sphere max dist: 6.950
|
||||
Flexibility : 0.612
|
||||
Flexibility : 0.465
|
||||
|
||||
Pocket 40 :
|
||||
Score : -0.030
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 17
|
||||
Total SASA : 80.399
|
||||
Polar SASA : 45.377
|
||||
Apolar SASA : 35.021
|
||||
Volume : 265.301
|
||||
Mean local hydrophobic density : 5.000
|
||||
Mean alpha sphere radius : 4.033
|
||||
Mean alp. sph. solvent access : 0.543
|
||||
Apolar alpha sphere proportion : 0.353
|
||||
Hydrophobicity score: 13.857
|
||||
Volume score: 4.429
|
||||
Polarity score: 5
|
||||
Charge score : -1
|
||||
Proportion of polar atoms: 40.000
|
||||
Alpha sphere density : 2.550
|
||||
Cent. of mass - Alpha Sphere max dist: 4.655
|
||||
Flexibility : 0.731
|
||||
|
||||
Pocket 41 :
|
||||
Score : -0.030
|
||||
Druggability Score : 0.014
|
||||
Number of Alpha Spheres : 20
|
||||
Total SASA : 63.323
|
||||
Polar SASA : 5.357
|
||||
Apolar SASA : 57.966
|
||||
Volume : 196.956
|
||||
Volume : 191.823
|
||||
Mean local hydrophobic density : 14.000
|
||||
Mean alpha sphere radius : 3.894
|
||||
Mean alp. sph. solvent access : 0.592
|
||||
@@ -857,16 +836,16 @@ Pocket 41 :
|
||||
Proportion of polar atoms: 26.667
|
||||
Alpha sphere density : 1.653
|
||||
Cent. of mass - Alpha Sphere max dist: 4.670
|
||||
Flexibility : 0.499
|
||||
Flexibility : 0.379
|
||||
|
||||
Pocket 42 :
|
||||
Pocket 41 :
|
||||
Score : -0.033
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 23
|
||||
Total SASA : 104.224
|
||||
Polar SASA : 51.089
|
||||
Apolar SASA : 53.136
|
||||
Volume : 285.535
|
||||
Volume : 277.900
|
||||
Mean local hydrophobic density : 6.000
|
||||
Mean alpha sphere radius : 3.937
|
||||
Mean alp. sph. solvent access : 0.636
|
||||
@@ -878,16 +857,16 @@ Pocket 42 :
|
||||
Proportion of polar atoms: 50.000
|
||||
Alpha sphere density : 3.185
|
||||
Cent. of mass - Alpha Sphere max dist: 8.525
|
||||
Flexibility : 0.631
|
||||
Flexibility : 0.479
|
||||
|
||||
Pocket 43 :
|
||||
Pocket 42 :
|
||||
Score : -0.034
|
||||
Druggability Score : 0.000
|
||||
Number of Alpha Spheres : 17
|
||||
Total SASA : 105.087
|
||||
Polar SASA : 70.065
|
||||
Apolar SASA : 35.021
|
||||
Volume : 265.080
|
||||
Volume : 271.683
|
||||
Mean local hydrophobic density : 0.000
|
||||
Mean alpha sphere radius : 3.836
|
||||
Mean alp. sph. solvent access : 0.381
|
||||
@@ -899,16 +878,16 @@ Pocket 43 :
|
||||
Proportion of polar atoms: 58.824
|
||||
Alpha sphere density : 3.579
|
||||
Cent. of mass - Alpha Sphere max dist: 8.402
|
||||
Flexibility : 0.506
|
||||
Flexibility : 0.385
|
||||
|
||||
Pocket 44 :
|
||||
Pocket 43 :
|
||||
Score : -0.068
|
||||
Druggability Score : 0.007
|
||||
Number of Alpha Spheres : 24
|
||||
Total SASA : 99.271
|
||||
Polar SASA : 36.474
|
||||
Apolar SASA : 62.797
|
||||
Volume : 258.754
|
||||
Volume : 260.496
|
||||
Mean local hydrophobic density : 12.000
|
||||
Mean alpha sphere radius : 3.905
|
||||
Mean alp. sph. solvent access : 0.573
|
||||
@@ -920,5 +899,5 @@ Pocket 44 :
|
||||
Proportion of polar atoms: 38.095
|
||||
Alpha sphere density : 2.492
|
||||
Cent. of mass - Alpha Sphere max dist: 5.483
|
||||
Flexibility : 0.656
|
||||
Flexibility : 0.499
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0202
|
||||
HEADER 2 - Number of alpha spheres : 33
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0358
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5593
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4816
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3657
|
||||
HEADER 6 - Hydrophobicity Score : 39.6667
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Amino Acid based volume Score : 4.6667
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 241.6115
|
||||
HEADER 10 -Pocket volume (convex hull) : 12.6017
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 239.4897
|
||||
HEADER 10 - Pocket volume (convex hull) : 12.6017
|
||||
HEADER 11 - Charge Score : -2
|
||||
HEADER 12 - Local hydrophobic density Score : 17.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 18
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0202
|
||||
HEADER 2 - Number of V. Vertices : 33
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0358
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.5593
|
||||
HEADER 5 - Mean B-factor : 0.4816
|
||||
HEADER 5 - Mean B-factor : 0.3657
|
||||
HEADER 6 - Hydrophobicity Score : 39.6667
|
||||
HEADER 7 - Polarity Score : 3
|
||||
HEADER 8 - Volume Score : 4.6667
|
||||
HEADER 9 - Real volume (approximation) : 241.6115
|
||||
HEADER 9 - Real volume (approximation) : 239.4897
|
||||
HEADER 10 - Charge Score : -2
|
||||
HEADER 11 - Local hydrophobic density Score : 17.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 18
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0020
|
||||
HEADER 2 - Number of alpha spheres : 59
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0734
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6811
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.4088
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3105
|
||||
HEADER 6 - Hydrophobicity Score : 5.1053
|
||||
HEADER 7 - Polarity Score : 12
|
||||
HEADER 8 - Amino Acid based volume Score : 3.3684
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 832.2958
|
||||
HEADER 10 -Pocket volume (convex hull) : 222.1873
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 840.3903
|
||||
HEADER 10 - Pocket volume (convex hull) : 222.1873
|
||||
HEADER 11 - Charge Score : -3
|
||||
HEADER 12 - Local hydrophobic density Score : 3.5556
|
||||
HEADER 13 - Number of apolar alpha sphere : 9
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0020
|
||||
HEADER 2 - Number of V. Vertices : 59
|
||||
HEADER 3 - Mean alpha-sphere radius : 4.0734
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.6811
|
||||
HEADER 5 - Mean B-factor : 0.4088
|
||||
HEADER 5 - Mean B-factor : 0.3105
|
||||
HEADER 6 - Hydrophobicity Score : 5.1053
|
||||
HEADER 7 - Polarity Score : 12
|
||||
HEADER 8 - Volume Score : 3.3684
|
||||
HEADER 9 - Real volume (approximation) : 832.2958
|
||||
HEADER 9 - Real volume (approximation) : 840.3903
|
||||
HEADER 10 - Charge Score : -3
|
||||
HEADER 11 - Local hydrophobic density Score : 3.5556
|
||||
HEADER 12 - Number of apolar alpha sphere : 9
|
||||
|
||||
@@ -8,12 +8,12 @@ HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of alpha spheres : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.6388
|
||||
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4694
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.5092
|
||||
HEADER 5 - Mean B-factor of pocket residues : 0.3867
|
||||
HEADER 6 - Hydrophobicity Score : 23.2000
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Amino Acid based volume Score : 4.4000
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 130.4008
|
||||
HEADER 10 -Pocket volume (convex hull) : 4.9318
|
||||
HEADER 9 - Pocket volume (Monte Carlo) : 130.6001
|
||||
HEADER 10 - Pocket volume (convex hull) : 4.9318
|
||||
HEADER 11 - Charge Score : 0
|
||||
HEADER 12 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 13 - Number of apolar alpha sphere : 1
|
||||
|
||||
@@ -9,11 +9,11 @@ HEADER 1 - Drug Score : 0.0003
|
||||
HEADER 2 - Number of V. Vertices : 25
|
||||
HEADER 3 - Mean alpha-sphere radius : 3.6388
|
||||
HEADER 4 - Mean alpha-sphere SA : 0.4694
|
||||
HEADER 5 - Mean B-factor : 0.5092
|
||||
HEADER 5 - Mean B-factor : 0.3867
|
||||
HEADER 6 - Hydrophobicity Score : 23.2000
|
||||
HEADER 7 - Polarity Score : 5
|
||||
HEADER 8 - Volume Score : 4.4000
|
||||
HEADER 9 - Real volume (approximation) : 130.4008
|
||||
HEADER 9 - Real volume (approximation) : 130.6001
|
||||
HEADER 10 - Charge Score : 0
|
||||
HEADER 11 - Local hydrophobic density Score : 0.0000
|
||||
HEADER 12 - Number of apolar alpha sphere : 1
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user