import sys
import math
sys.path.append('../..')
from MolecularSystem import System
x = System(None)
y = System(None)
z = System(None)
x.load_pdb('1KAW.pdb')
y.load_pdb('1L1OA.pdb')
z.load_pdb('1L1OB.pdb')
x.res_list = [8,14,32,34,57,59,71,77,79,101,109]
y.res_list = [25,31,41,43,53,55,63,67,69,79,84]
z.res_list = [74,80,92,94,104,106,120,126,128,141,146]
dsf = 0.2
for res_num1 in range(len(x.res_list)):
sum1 = 0.0
sum2 = 0.0
sum3 = 0.0
for res_num2 in range(0,len(x.res_list)):
#print x.ProteinList[0].residue_dict[x.res_list[res_num2]].res_number, x.ProteinList[0].residue_dict[x.res_list[res_num2]].central_atom.atom_number
#print y.ProteinList[0].residue_dict[y.res_list[res_num2]].res_number, y.ProteinList[0].residue_dict[y.res_list[res_num2]].central_atom.atom_number
#print z.ProteinList[0].residue_dict[z.res_list[res_num2]].res_number, z.ProteinList[0].residue_dict[z.res_list[res_num2]].central_atom.atom_number
#continue
dist1 = x.ProteinList[0].residue_dict[x.res_list[res_num1]].central_atom.dist(x.ProteinList[0].residue_dict[x.res_list[res_num2]].central_atom)
dist2 = y.ProteinList[0].residue_dict[y.res_list[res_num1]].central_atom.dist(y.ProteinList[0].residue_dict[y.res_list[res_num2]].central_atom)
dist3 = z.ProteinList[0].residue_dict[z.res_list[res_num1]].central_atom.dist(z.ProteinList[0].residue_dict[z.res_list[res_num2]].central_atom)
sum1 += dist1
sum2 += dist2
sum3 += dist3
#if res_num2 > res_num1:
str = '%5s %5s %5.2f %5s %5s %5.2f %5s %5s %5.2f %2s %2s %2s'%(x.res_list[res_num1], x.res_list[res_num2], dist1*dsf,
import sys
import string
sys.path.append("../..")
from MolecularSystem import System
x = System(None)
y = System(None)
z = System(None)
x.load_pdb('1KAW.pdb')
y.load_pdb('1L1OA.pdb')
z.load_pdb('1L1OB.pdb')
for prot in [x, y, z]:
prot.ProteinList[0].fill_pseudo_sidechains(1)
prot.ProteinList[0].fill_neighbors_lists(0.35, 15.0)
x.res_list = [8, 14, 31, 32, 33, 34, 35, 57, 58, 59, 71, 77, 78, 79, 109]
y.res_list = [25, 31, 40, 41, 42, 43, 44, 53, 54, 55, 63, 67, 68, 69, 84]
z.res_list = [
74, 80, 91, 92, 93, 94, 95, 104, 105, 106, 120, 126, 127, 128, 146
]
dsf = 0.15
do_replicate = 1
replicate_thresh = 0.05
shell_start = 7.0
shell_end = 13.0
p_lo_hash = {}
p_hi_hash = {}
combinations = 0
import sys
import math
sys.path.append('../..')
from MolecularSystem import System
x = System(None)
y = System(None)
z = System(None)
x.load_pdb('1KAW.pdb')
y.load_pdb('1L1OA.pdb')
z.load_pdb('1L1OB.pdb')
x.res_list = [8, 14, 32, 34, 57, 59, 71, 77, 79, 101, 109]
y.res_list = [25, 31, 41, 43, 53, 55, 63, 67, 69, 79, 84]
z.res_list = [74, 80, 92, 94, 104, 106, 120, 126, 128, 141, 146]
dsf = 0.2
for res_num1 in range(len(x.res_list)):
sum1 = 0.0
sum2 = 0.0
sum3 = 0.0
for res_num2 in range(0, len(x.res_list)):
#print x.ProteinList[0].residue_dict[x.res_list[res_num2]].res_number, x.ProteinList[0].residue_dict[x.res_list[res_num2]].central_atom.atom_number
#print y.ProteinList[0].residue_dict[y.res_list[res_num2]].res_number, y.ProteinList[0].residue_dict[y.res_list[res_num2]].central_atom.atom_number
#print z.ProteinList[0].residue_dict[z.res_list[res_num2]].res_number, z.ProteinList[0].residue_dict[z.res_list[res_num2]].central_atom.atom_number
#continue
dist1 = x.ProteinList[0].residue_dict[
x.res_list[res_num1]].central_atom.dist(
x.ProteinList[0].residue_dict[
x.res_list[res_num2]].central_atom)
dist2 = y.ProteinList[0].residue_dict[
y.res_list[res_num1]].central_atom.dist(
import math
import sys
import string
sys.path.append("../..")
from MolecularSystem import System
x = System(None)
y = System(None)
z = System(None)
x.load_pdb('1KAW.pdb')
y.load_pdb('1L1OA.pdb')
z.load_pdb('1L1OB.pdb')
for prot in [x,y,z]:
prot.ProteinList[0].fill_pseudo_sidechains(1)
prot.ProteinList[0].fill_neighbors_lists(0.35,15.0)
x.res_list = [8, 14,31,32,33,34,35,57, 58, 59, 71, 77, 78, 79, 109]
y.res_list = [25,31,40,41,42,43,44,53, 54, 55, 63, 67, 68, 69, 84 ]
z.res_list = [74,80,91,92,93,94,95,104,105,106,120,126,127,128,146]
dsf = 0.15
do_replicate = 1
replicate_thresh = 0.05
shell_start = 7.0
shell_end = 13.0
p_lo_hash = {}
p_hi_hash = {}
combinations = 0
beta_dist_sum = 0.0
beta_dist_cnt = 0.0
beta_dist_lzst = []