In [2]:
import os
import sys
import random
import time
from random import seed, randint
import argparse
import platform
from datetime import datetime
import imp
import numpy as np
import fileinput
from itertools import product
import pandas as pd
from scipy.interpolate import griddata
from scipy.interpolate import interp2d
import seaborn as sns
from os import listdir
import matplotlib.pyplot as plt
import seaborn as sns
from scipy.interpolate import griddata
import matplotlib as mpl
# sys.path.insert(0,'..')
# from notebookFunctions import *
# from .. import notebookFunctions
from Bio.PDB.PDBParser import PDBParser
sys.path.insert(0, '/Users/weilu/Research/opt_server/')
from pyCodeLib import *
%matplotlib inline
plt.rcParams['figure.figsize'] = (10,6.180) #golden ratio
plt.rcParams['figure.facecolor'] = 'w'
# %matplotlib notebook
%load_ext autoreload
%autoreload 2
In [3]:
code = {"GLY" : "G", "ALA" : "A", "LEU" : "L", "ILE" : "I",
"ARG" : "R", "LYS" : "K", "MET" : "M", "CYS" : "C",
"TYR" : "Y", "THR" : "T", "PRO" : "P", "SER" : "S",
"TRP" : "W", "ASP" : "D", "GLU" : "E", "ASN" : "N",
"GLN" : "Q", "PHE" : "F", "HIS" : "H", "VAL" : "V",
"M3L" : "K", "MSE" : "M", "CAS" : "C"}
gamma_se_map_1_letter = { 'A': 0, 'R': 1, 'N': 2, 'D': 3, 'C': 4,
'Q': 5, 'E': 6, 'G': 7, 'H': 8, 'I': 9,
'L': 10, 'K': 11, 'M': 12, 'F': 13, 'P': 14,
'S': 15, 'T': 16, 'W': 17, 'Y': 18, 'V': 19}
In [4]:
p=PDBParser()
structure=p.get_structure("x", "/Users/weilu/Research/server/may_week3_2020/hemoglobin/setups/four_chains/5x2r-openmmawsem.pdb")
In [22]:
from pdbfixer import PDBFixer
pdbFile = "/Users/weilu/Research/server/may_week3_2020/hemoglobin/setups/debug_displacement_of_N/crystal_structure-cleaned.pdb"
fixer = PDBFixer(filename=pdbFile)
In [25]:
fixer.removeHeterogens(keepWater=False)
chains = list(fixer.topology.chains())
In [43]:
pdb_file = "/Users/weilu/Research/server/may_week3_2020/hemoglobin/setups/debug_displacement_of_N/crystal_structure-openmmawsem.pdb"
parser = PDBParser(QUIET=True)
structure=parser.get_structure('X',pdb_file,)
res = list(structure.get_residues())
model = structure[0]
output_file = "/Users/weilu/Research/server/may_week3_2020/hemoglobin/setups/debug_displacement_of_N/crystal_structure-openmmawsem_test.pdb"
use_cis_proline = False
f = open(pdb_file)
all_lines = f.readlines()
f.close()
output = open(output_file, "w")
index = 0
for line in all_lines:
# print(line)
splitline = line.split()
if len(line)>4 and line[0:4] == "ATOM":
try:
atom_index=line[6:11].strip()
atom_type=line[12:16].strip()
res_type=line[17:20].strip()
chain=line[21].strip()
res_index=line[22:26].strip()
x=line[30:38].strip()
y=line[38:46].strip()
z=line[46:54].strip()
element = line[76:78].strip()
except ValueError:
print(line)
raise
else:
continue
res_index = int(res_index)
r_im = model[chain][max(res_index-1,1)]
r_i = model[chain][res_index]
try:
r_ip = model[chain][res_index+1]
except:
r_ip = model[chain][res_index] # won't be used
if use_cis_proline and res_type == "IPR":
n_coord = -0.2094*r_im['CA'].get_coord()+ 0.6908*r_i['CA'].get_coord() + 0.5190*r_im['O'].get_coord()
c_coord = 0.2196*r_i['CA'].get_coord()+ 0.2300*r_ip['CA'].get_coord() + 0.5507*r_i['O'].get_coord()
h_coord = -0.9871*r_im['CA'].get_coord()+ 0.9326*r_i['CA'].get_coord() + 1.0604*r_im['O'].get_coord()
else:
n_coord = 0.48318*r_im['CA'].get_coord()+ 0.70328*r_i['CA'].get_coord()- 0.18643 *r_im['O'].get_coord()
c_coord = 0.44365*r_i['CA'].get_coord()+ 0.23520*r_ip['CA'].get_coord()+ 0.32115 *r_i['O'].get_coord()
h_coord = 0.84100*r_im['CA'].get_coord()+ 0.89296*r_i['CA'].get_coord()- 0.73389 *r_im['O'].get_coord()
line_list=list(line)
index += 1
line_list[6:11] = "{:5d}".format(index)
if atom_type == "N":
line_list[30:38] = '{:.8s}'.format('{:8.3f}'.format(n_coord[0]))
line_list[38:46] = '{:.8s}'.format('{:8.3f}'.format(n_coord[1]))
line_list[46:54] = list('{:.8s}'.format('{:8.3f}'.format(n_coord[2])))
if atom_type == "C":
line_list[30:38] = '{:.8s}'.format('{:8.3f}'.format(c_coord[0]))
line_list[38:46] = '{:.8s}'.format('{:8.3f}'.format(c_coord[1]))
line_list[46:54] = list('{:.8s}'.format('{:8.3f}'.format(c_coord[2])))
if atom_type == "H":
line_list[30:38] = '{:.8s}'.format('{:8.3f}'.format(h_coord[0]))
line_list[38:46] = '{:.8s}'.format('{:8.3f}'.format(h_coord[1]))
line_list[46:54] = list('{:.8s}'.format('{:8.3f}'.format(h_coord[2])))
new_line=''.join(line_list)
output.write(new_line)
index += 1
line_list[6:11] = "{:5d}".format(index)
line_list[0:4] = "TER "
line_list[30:78] = " " * 48
new_line=''.join(line_list)
output.write(new_line)
output.write("END\n")
output.close()
In [37]:
a = structure[0]
In [40]:
res
Out[40]:
[<Residue NGP het= resseq=1 icode= >,
<Residue NGP het= resseq=2 icode= >,
<Residue IPR het= resseq=3 icode= >,
<Residue NGP het= resseq=4 icode= >,
<Residue NGP het= resseq=5 icode= >,
<Residue NGP het= resseq=6 icode= >,
<Residue NGP het= resseq=7 icode= >,
<Residue NGP het= resseq=8 icode= >,
<Residue NGP het= resseq=9 icode= >,
<Residue NGP het= resseq=10 icode= >,
<Residue NGP het= resseq=11 icode= >,
<Residue NGP het= resseq=12 icode= >,
<Residue NGP het= resseq=13 icode= >,
<Residue IGL het= resseq=14 icode= >,
<Residue NGP het= resseq=15 icode= >,
<Residue NGP het= resseq=16 icode= >,
<Residue IGL het= resseq=17 icode= >,
<Residue NGP het= resseq=18 icode= >,
<Residue NGP het= resseq=19 icode= >,
<Residue NGP het= resseq=20 icode= >,
<Residue IGL het= resseq=21 icode= >,
<Residue NGP het= resseq=22 icode= >,
<Residue NGP het= resseq=23 icode= >,
<Residue IGL het= resseq=24 icode= >,
<Residue NGP het= resseq=25 icode= >,
<Residue NGP het= resseq=26 icode= >,
<Residue NGP het= resseq=27 icode= >,
<Residue NGP het= resseq=28 icode= >,
<Residue NGP het= resseq=29 icode= >,
<Residue NGP het= resseq=30 icode= >,
<Residue NGP het= resseq=31 icode= >,
<Residue NGP het= resseq=32 icode= >,
<Residue NGP het= resseq=33 icode= >,
<Residue NGP het= resseq=34 icode= >,
<Residue NGP het= resseq=35 icode= >,
<Residue IPR het= resseq=36 icode= >,
<Residue NGP het= resseq=37 icode= >,
<Residue NGP het= resseq=38 icode= >,
<Residue NGP het= resseq=39 icode= >,
<Residue NGP het= resseq=40 icode= >,
<Residue NGP het= resseq=41 icode= >,
<Residue NGP het= resseq=42 icode= >,
<Residue IPR het= resseq=43 icode= >,
<Residue NGP het= resseq=44 icode= >,
<Residue NGP het= resseq=45 icode= >,
<Residue NGP het= resseq=46 icode= >,
<Residue NGP het= resseq=47 icode= >,
<Residue NGP het= resseq=48 icode= >,
<Residue NGP het= resseq=49 icode= >,
<Residue IGL het= resseq=50 icode= >,
<Residue NGP het= resseq=51 icode= >,
<Residue NGP het= resseq=52 icode= >,
<Residue NGP het= resseq=53 icode= >,
<Residue NGP het= resseq=54 icode= >,
<Residue NGP het= resseq=55 icode= >,
<Residue IGL het= resseq=56 icode= >,
<Residue NGP het= resseq=57 icode= >,
<Residue IGL het= resseq=58 icode= >,
<Residue NGP het= resseq=59 icode= >,
<Residue NGP het= resseq=60 icode= >,
<Residue NGP het= resseq=61 icode= >,
<Residue NGP het= resseq=62 icode= >,
<Residue NGP het= resseq=63 icode= >,
<Residue NGP het= resseq=64 icode= >,
<Residue NGP het= resseq=65 icode= >,
<Residue NGP het= resseq=66 icode= >,
<Residue NGP het= resseq=67 icode= >,
<Residue NGP het= resseq=68 icode= >,
<Residue NGP het= resseq=69 icode= >,
<Residue NGP het= resseq=70 icode= >,
<Residue NGP het= resseq=71 icode= >,
<Residue NGP het= resseq=72 icode= >,
<Residue NGP het= resseq=73 icode= >,
<Residue NGP het= resseq=74 icode= >,
<Residue NGP het= resseq=75 icode= >,
<Residue IPR het= resseq=76 icode= >,
<Residue NGP het= resseq=77 icode= >,
<Residue NGP het= resseq=78 icode= >,
<Residue NGP het= resseq=79 icode= >,
<Residue NGP het= resseq=80 icode= >,
<Residue NGP het= resseq=81 icode= >,
<Residue NGP het= resseq=82 icode= >,
<Residue NGP het= resseq=83 icode= >,
<Residue NGP het= resseq=84 icode= >,
<Residue NGP het= resseq=85 icode= >,
<Residue NGP het= resseq=86 icode= >,
<Residue NGP het= resseq=87 icode= >,
<Residue NGP het= resseq=88 icode= >,
<Residue NGP het= resseq=89 icode= >,
<Residue NGP het= resseq=90 icode= >,
<Residue NGP het= resseq=91 icode= >,
<Residue NGP het= resseq=92 icode= >,
<Residue NGP het= resseq=93 icode= >,
<Residue IPR het= resseq=94 icode= >,
<Residue NGP het= resseq=95 icode= >,
<Residue NGP het= resseq=96 icode= >,
<Residue NGP het= resseq=97 icode= >,
<Residue NGP het= resseq=98 icode= >,
<Residue NGP het= resseq=99 icode= >,
<Residue NGP het= resseq=100 icode= >,
<Residue NGP het= resseq=101 icode= >,
<Residue NGP het= resseq=102 icode= >,
<Residue NGP het= resseq=103 icode= >,
<Residue NGP het= resseq=104 icode= >,
<Residue NGP het= resseq=105 icode= >,
<Residue NGP het= resseq=106 icode= >,
<Residue NGP het= resseq=107 icode= >,
<Residue NGP het= resseq=108 icode= >,
<Residue NGP het= resseq=109 icode= >,
<Residue NGP het= resseq=110 icode= >,
<Residue NGP het= resseq=111 icode= >,
<Residue NGP het= resseq=112 icode= >,
<Residue IPR het= resseq=113 icode= >,
<Residue NGP het= resseq=114 icode= >,
<Residue NGP het= resseq=115 icode= >,
<Residue NGP het= resseq=116 icode= >,
<Residue NGP het= resseq=117 icode= >,
<Residue IPR het= resseq=118 icode= >,
<Residue NGP het= resseq=119 icode= >,
<Residue NGP het= resseq=120 icode= >,
<Residue NGP het= resseq=121 icode= >,
<Residue NGP het= resseq=122 icode= >,
<Residue NGP het= resseq=123 icode= >,
<Residue NGP het= resseq=124 icode= >,
<Residue NGP het= resseq=125 icode= >,
<Residue NGP het= resseq=126 icode= >,
<Residue NGP het= resseq=127 icode= >,
<Residue NGP het= resseq=128 icode= >,
<Residue NGP het= resseq=129 icode= >,
<Residue NGP het= resseq=130 icode= >,
<Residue NGP het= resseq=131 icode= >,
<Residue NGP het= resseq=132 icode= >,
<Residue NGP het= resseq=133 icode= >,
<Residue NGP het= resseq=134 icode= >,
<Residue NGP het= resseq=135 icode= >,
<Residue NGP het= resseq=136 icode= >,
<Residue NGP het= resseq=137 icode= >,
<Residue NGP het= resseq=138 icode= >,
<Residue NGP het= resseq=139 icode= >,
<Residue NGP het= resseq=140 icode= >,
<Residue NGP het= resseq=1 icode= >,
<Residue NGP het= resseq=2 icode= >,
<Residue NGP het= resseq=3 icode= >,
<Residue IPR het= resseq=4 icode= >,
<Residue NGP het= resseq=5 icode= >,
<Residue NGP het= resseq=6 icode= >,
<Residue NGP het= resseq=7 icode= >,
<Residue NGP het= resseq=8 icode= >,
<Residue NGP het= resseq=9 icode= >,
<Residue NGP het= resseq=10 icode= >,
<Residue NGP het= resseq=11 icode= >,
<Residue NGP het= resseq=12 icode= >,
<Residue NGP het= resseq=13 icode= >,
<Residue NGP het= resseq=14 icode= >,
<Residue IGL het= resseq=15 icode= >,
<Residue NGP het= resseq=16 icode= >,
<Residue NGP het= resseq=17 icode= >,
<Residue NGP het= resseq=18 icode= >,
<Residue NGP het= resseq=19 icode= >,
<Residue NGP het= resseq=20 icode= >,
<Residue NGP het= resseq=21 icode= >,
<Residue NGP het= resseq=22 icode= >,
<Residue IGL het= resseq=23 icode= >,
<Residue IGL het= resseq=24 icode= >,
<Residue NGP het= resseq=25 icode= >,
<Residue NGP het= resseq=26 icode= >,
<Residue NGP het= resseq=27 icode= >,
<Residue IGL het= resseq=28 icode= >,
<Residue NGP het= resseq=29 icode= >,
<Residue NGP het= resseq=30 icode= >,
<Residue NGP het= resseq=31 icode= >,
<Residue NGP het= resseq=32 icode= >,
<Residue NGP het= resseq=33 icode= >,
<Residue NGP het= resseq=34 icode= >,
<Residue IPR het= resseq=35 icode= >,
<Residue NGP het= resseq=36 icode= >,
<Residue NGP het= resseq=37 icode= >,
<Residue NGP het= resseq=38 icode= >,
<Residue NGP het= resseq=39 icode= >,
<Residue NGP het= resseq=40 icode= >,
<Residue NGP het= resseq=41 icode= >,
<Residue NGP het= resseq=42 icode= >,
<Residue NGP het= resseq=43 icode= >,
<Residue NGP het= resseq=44 icode= >,
<Residue IGL het= resseq=45 icode= >,
<Residue NGP het= resseq=46 icode= >,
<Residue NGP het= resseq=47 icode= >,
<Residue NGP het= resseq=48 icode= >,
<Residue NGP het= resseq=49 icode= >,
<Residue IPR het= resseq=50 icode= >,
<Residue NGP het= resseq=51 icode= >,
<Residue NGP het= resseq=52 icode= >,
<Residue NGP het= resseq=53 icode= >,
<Residue NGP het= resseq=54 icode= >,
<Residue IGL het= resseq=55 icode= >,
<Residue NGP het= resseq=56 icode= >,
<Residue IPR het= resseq=57 icode= >,
<Residue NGP het= resseq=58 icode= >,
<Residue NGP het= resseq=59 icode= >,
<Residue NGP het= resseq=60 icode= >,
<Residue NGP het= resseq=61 icode= >,
<Residue NGP het= resseq=62 icode= >,
<Residue IGL het= resseq=63 icode= >,
<Residue NGP het= resseq=64 icode= >,
<Residue NGP het= resseq=65 icode= >,
<Residue NGP het= resseq=66 icode= >,
<Residue NGP het= resseq=67 icode= >,
<Residue IGL het= resseq=68 icode= >,
<Residue NGP het= resseq=69 icode= >,
<Residue NGP het= resseq=70 icode= >,
<Residue NGP het= resseq=71 icode= >,
<Residue NGP het= resseq=72 icode= >,
<Residue IGL het= resseq=73 icode= >,
<Residue NGP het= resseq=74 icode= >,
<Residue NGP het= resseq=75 icode= >,
<Residue NGP het= resseq=76 icode= >,
<Residue NGP het= resseq=77 icode= >,
<Residue NGP het= resseq=78 icode= >,
<Residue NGP het= resseq=79 icode= >,
<Residue NGP het= resseq=80 icode= >,
<Residue NGP het= resseq=81 icode= >,
<Residue IGL het= resseq=82 icode= >,
<Residue NGP het= resseq=83 icode= >,
<Residue NGP het= resseq=84 icode= >,
<Residue NGP het= resseq=85 icode= >,
<Residue NGP het= resseq=86 icode= >,
<Residue NGP het= resseq=87 icode= >,
<Residue NGP het= resseq=88 icode= >,
<Residue NGP het= resseq=89 icode= >,
<Residue NGP het= resseq=90 icode= >,
<Residue NGP het= resseq=91 icode= >,
<Residue NGP het= resseq=92 icode= >,
<Residue NGP het= resseq=93 icode= >,
<Residue NGP het= resseq=94 icode= >,
<Residue NGP het= resseq=95 icode= >,
<Residue NGP het= resseq=96 icode= >,
<Residue NGP het= resseq=97 icode= >,
<Residue NGP het= resseq=98 icode= >,
<Residue IPR het= resseq=99 icode= >,
<Residue NGP het= resseq=100 icode= >,
<Residue NGP het= resseq=101 icode= >,
<Residue NGP het= resseq=102 icode= >,
<Residue NGP het= resseq=103 icode= >,
<Residue NGP het= resseq=104 icode= >,
<Residue NGP het= resseq=105 icode= >,
<Residue IGL het= resseq=106 icode= >,
<Residue NGP het= resseq=107 icode= >,
<Residue NGP het= resseq=108 icode= >,
<Residue NGP het= resseq=109 icode= >,
<Residue NGP het= resseq=110 icode= >,
<Residue NGP het= resseq=111 icode= >,
<Residue NGP het= resseq=112 icode= >,
<Residue NGP het= resseq=113 icode= >,
<Residue NGP het= resseq=114 icode= >,
<Residue NGP het= resseq=115 icode= >,
<Residue NGP het= resseq=116 icode= >,
<Residue NGP het= resseq=117 icode= >,
<Residue IGL het= resseq=118 icode= >,
<Residue NGP het= resseq=119 icode= >,
<Residue NGP het= resseq=120 icode= >,
<Residue NGP het= resseq=121 icode= >,
<Residue NGP het= resseq=122 icode= >,
<Residue IPR het= resseq=123 icode= >,
<Residue IPR het= resseq=124 icode= >,
<Residue NGP het= resseq=125 icode= >,
<Residue NGP het= resseq=126 icode= >,
<Residue NGP het= resseq=127 icode= >,
<Residue NGP het= resseq=128 icode= >,
<Residue NGP het= resseq=129 icode= >,
<Residue NGP het= resseq=130 icode= >,
<Residue NGP het= resseq=131 icode= >,
<Residue NGP het= resseq=132 icode= >,
<Residue NGP het= resseq=133 icode= >,
<Residue NGP het= resseq=134 icode= >,
<Residue IGL het= resseq=135 icode= >,
<Residue NGP het= resseq=136 icode= >,
<Residue NGP het= resseq=137 icode= >,
<Residue NGP het= resseq=138 icode= >,
<Residue NGP het= resseq=139 icode= >,
<Residue NGP het= resseq=140 icode= >,
<Residue NGP het= resseq=141 icode= >,
<Residue NGP het= resseq=142 icode= >,
<Residue NGP het= resseq=143 icode= >,
<Residue NGP het= resseq=144 icode= >,
<Residue NGP het= resseq=145 icode= >,
<Residue NGP het= resseq=1 icode= >,
<Residue NGP het= resseq=2 icode= >,
<Residue IPR het= resseq=3 icode= >,
<Residue NGP het= resseq=4 icode= >,
<Residue NGP het= resseq=5 icode= >,
<Residue NGP het= resseq=6 icode= >,
<Residue NGP het= resseq=7 icode= >,
<Residue NGP het= resseq=8 icode= >,
<Residue NGP het= resseq=9 icode= >,
<Residue NGP het= resseq=10 icode= >,
<Residue NGP het= resseq=11 icode= >,
<Residue NGP het= resseq=12 icode= >,
<Residue NGP het= resseq=13 icode= >,
<Residue IGL het= resseq=14 icode= >,
<Residue NGP het= resseq=15 icode= >,
<Residue NGP het= resseq=16 icode= >,
<Residue IGL het= resseq=17 icode= >,
<Residue NGP het= resseq=18 icode= >,
<Residue NGP het= resseq=19 icode= >,
<Residue NGP het= resseq=20 icode= >,
<Residue IGL het= resseq=21 icode= >,
<Residue NGP het= resseq=22 icode= >,
<Residue NGP het= resseq=23 icode= >,
<Residue IGL het= resseq=24 icode= >,
<Residue NGP het= resseq=25 icode= >,
<Residue NGP het= resseq=26 icode= >,
<Residue NGP het= resseq=27 icode= >,
<Residue NGP het= resseq=28 icode= >,
<Residue NGP het= resseq=29 icode= >,
<Residue NGP het= resseq=30 icode= >,
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<Residue NGP het= resseq=143 icode= >,
<Residue NGP het= resseq=144 icode= >,
<Residue NGP het= resseq=145 icode= >]
In [39]:
a["C"][1]
Out[39]:
<Residue NGP het= resseq=1 icode= >
In [30]:
all_lines
Out[30]:
['ATOM 1 CA NGP A 1 46.195 15.366 12.692 1.00 0.00 C \n',
'ATOM 2 C NGP A 1 46.509 16.833 13.047 1.00 0.00 C \n',
'ATOM 3 O NGP A 1 47.375 17.463 12.430 1.00 0.00 O \n',
'ATOM 4 CB NGP A 1 47.176 14.803 11.635 1.00 0.00 B \n',
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'ATOM 9 O NGP A 2 47.942 18.038 15.629 1.00 0.00 O \n',
'ATOM 10 CB NGP A 2 44.796 19.039 15.552 1.00 0.00 B \n',
'ATOM 11 N IPR A 3 47.763 20.131 15.361 1.00 0.00 N \n',
'ATOM 12 CA IPR A 3 49.076 20.531 15.982 1.00 0.00 C \n',
'ATOM 13 C IPR A 3 49.221 19.971 17.402 1.00 0.00 C \n',
'ATOM 14 O IPR A 3 50.318 19.679 17.833 1.00 0.00 O \n',
'ATOM 15 CB IPR A 3 49.213 22.057 15.942 1.00 0.00 B \n',
'ATOM 16 N NGP A 4 48.088 19.834 18.105 1.00 0.00 N \n',
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'ATOM 81 N NGP A 15 60.063 10.009 25.668 1.00 0.00 N \n',
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'ATOM 83 CA NGP A 15 60.346 9.238 26.891 1.00 0.00 C \n',
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'ATOM 85 O NGP A 15 61.322 7.082 27.280 1.00 0.00 O \n',
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'ATOM 88 H NGP A 16 59.938 8.031 24.604 1.00 0.00 H \n',
'ATOM 89 CA NGP A 16 60.687 6.114 24.648 1.00 0.00 C \n',
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'ATOM 91 O NGP A 16 62.918 5.333 25.039 1.00 0.00 O \n',
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'ATOM 93 N IGL A 17 62.645 6.917 23.456 1.00 0.00 N \n',
'ATOM 94 H IGL A 17 62.066 7.523 22.941 1.00 0.00 H \n',
'ATOM 95 CA IGL A 17 64.060 7.049 23.056 1.00 0.00 C \n',
'ATOM 96 C IGL A 17 64.718 5.743 22.623 1.00 0.00 C \n',
'ATOM 97 O IGL A 17 64.396 5.202 21.576 1.00 0.00 O \n',
'ATOM 98 N NGP A 18 65.645 5.262 23.458 1.00 0.00 N \n',
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'ATOM 100 CA NGP A 18 66.400 4.018 23.235 1.00 0.00 C \n',
'ATOM 101 C NGP A 18 65.554 2.742 23.391 1.00 0.00 C \n',
'ATOM 102 O NGP A 18 65.878 1.709 22.835 1.00 0.00 O \n',
'ATOM 103 CB NGP A 18 67.617 3.964 24.145 1.00 0.00 B \n',
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'ATOM 105 H NGP A 19 64.213 3.682 24.609 1.00 0.00 H \n',
'ATOM 106 CA NGP A 19 63.517 1.744 24.443 1.00 0.00 C \n',
'ATOM 107 C NGP A 19 62.659 1.340 23.227 1.00 0.00 C \n',
'ATOM 108 O NGP A 19 61.922 0.371 23.293 1.00 0.00 O \n',
'ATOM 109 CB NGP A 19 62.607 2.078 25.636 1.00 0.00 B \n',
'ATOM 110 N NGP A 20 62.782 2.109 22.126 1.00 0.00 N \n',
'ATOM 111 H NGP A 20 63.379 2.890 22.073 1.00 0.00 H \n',
'ATOM 112 CA NGP A 20 62.047 1.899 20.842 1.00 0.00 C \n',
'ATOM 113 C NGP A 20 62.116 0.457 20.351 1.00 0.00 C \n',
'ATOM 114 O NGP A 20 61.101 -0.157 20.085 1.00 0.00 O \n',
'ATOM 115 CB NGP A 20 62.523 2.883 19.781 1.00 0.00 B \n',
'ATOM 116 N IGL A 21 63.339 -0.055 20.243 1.00 0.00 N \n',
'ATOM 117 H IGL A 21 64.159 0.441 20.459 1.00 0.00 H \n',
'ATOM 118 CA IGL A 21 63.630 -1.424 19.789 1.00 0.00 C \n',
'ATOM 119 C IGL A 21 63.009 -2.497 20.677 1.00 0.00 C \n',
'ATOM 120 O IGL A 21 62.665 -3.569 20.198 1.00 0.00 O \n',
'ATOM 121 N NGP A 22 62.882 -2.173 21.974 1.00 0.00 N \n',
'ATOM 122 H NGP A 22 63.162 -1.309 22.361 1.00 0.00 H \n',
'ATOM 123 CA NGP A 22 62.308 -3.058 23.004 1.00 0.00 C \n',
'ATOM 124 C NGP A 22 60.768 -3.025 22.964 1.00 0.00 C \n',
'ATOM 125 O NGP A 22 60.124 -4.052 23.074 1.00 0.00 O \n',
'ATOM 126 CB NGP A 22 62.828 -2.664 24.398 1.00 0.00 B \n',
'ATOM 127 N NGP A 23 60.210 -1.821 22.804 1.00 0.00 N \n',
'ATOM 128 H NGP A 23 60.732 -0.993 22.716 1.00 0.00 H \n',
'ATOM 129 CA NGP A 23 58.743 -1.562 22.737 1.00 0.00 C \n',
'ATOM 130 C NGP A 23 58.110 -2.129 21.468 1.00 0.00 C \n',
'ATOM 131 O NGP A 23 57.068 -2.765 21.523 1.00 0.00 O \n',
'ATOM 132 CB NGP A 23 58.401 -0.069 22.941 1.00 0.00 B \n',
'ATOM 133 N IGL A 24 58.772 -1.877 20.337 1.00 0.00 N \n',
'ATOM 134 H IGL A 24 59.615 -1.364 20.293 1.00 0.00 H \n',
'ATOM 135 CA IGL A 24 58.338 -2.329 19.001 1.00 0.00 C \n',
'ATOM 136 C IGL A 24 58.247 -3.849 18.919 1.00 0.00 C \n',
'ATOM 137 O IGL A 24 57.295 -4.379 18.361 1.00 0.00 O \n',
'ATOM 138 N NGP A 25 59.263 -4.523 19.490 1.00 0.00 N \n',
'ATOM 139 H NGP A 25 60.033 -4.096 19.941 1.00 0.00 H \n',
'ATOM 140 CA NGP A 25 59.374 -5.992 19.526 1.00 0.00 C \n',
'ATOM 141 C NGP A 25 58.278 -6.599 20.413 1.00 0.00 C \n',
'ATOM 142 O NGP A 25 57.770 -7.669 20.123 1.00 0.00 O \n',
'ATOM 143 CB NGP A 25 60.747 -6.404 20.036 1.00 0.00 B \n',
'ATOM 144 N NGP A 26 57.939 -5.884 21.494 1.00 0.00 N \n',
'ATOM 145 H NGP A 26 58.351 -5.022 21.729 1.00 0.00 H \n',
'ATOM 146 CA NGP A 26 56.906 -6.283 22.482 1.00 0.00 C \n',
'ATOM 147 C NGP A 26 55.536 -6.208 21.804 1.00 0.00 C \n',
'ATOM 148 O NGP A 26 54.711 -7.071 22.000 1.00 0.00 O \n',
'ATOM 149 CB NGP A 26 56.960 -5.415 23.749 1.00 0.00 B \n',
'ATOM 150 N NGP A 27 55.329 -5.157 21.009 1.00 0.00 N \n',
'ATOM 151 H NGP A 27 55.996 -4.461 20.852 1.00 0.00 H \n',
'ATOM 152 CA NGP A 27 54.079 -4.890 20.259 1.00 0.00 C \n',
'ATOM 153 C NGP A 27 53.828 -6.053 19.282 1.00 0.00 C \n',
'ATOM 154 O NGP A 27 52.706 -6.482 19.106 1.00 0.00 O \n',
'ATOM 155 CB NGP A 27 54.140 -3.551 19.539 1.00 0.00 B \n',
'ATOM 156 N NGP A 28 54.906 -6.544 18.660 1.00 0.00 N \n',
'ATOM 157 H NGP A 28 55.813 -6.198 18.803 1.00 0.00 H \n',
'ATOM 158 CA NGP A 28 54.888 -7.663 17.679 1.00 0.00 C \n',
'ATOM 159 C NGP A 28 54.524 -8.941 18.440 1.00 0.00 C \n',
'ATOM 160 O NGP A 28 53.641 -9.671 18.014 1.00 0.00 O \n',
'ATOM 161 CB NGP A 28 56.219 -7.826 16.921 1.00 0.00 B \n',
'ATOM 162 N NGP A 29 55.233 -9.181 19.572 1.00 0.00 N \n',
'ATOM 163 H NGP A 29 55.947 -8.592 19.917 1.00 0.00 H \n',
'ATOM 164 CA NGP A 29 55.045 -10.353 20.459 1.00 0.00 C \n',
'ATOM 165 C NGP A 29 53.575 -10.418 20.900 1.00 0.00 C \n',
'ATOM 166 O NGP A 29 52.972 -11.478 20.892 1.00 0.00 O \n',
'ATOM 167 CB NGP A 29 56.049 -10.282 21.639 1.00 0.00 B \n',
'ATOM 168 N NGP A 30 53.029 -9.258 21.283 1.00 0.00 N \n',
'ATOM 169 H NGP A 30 53.517 -8.404 21.290 1.00 0.00 H \n',
'ATOM 170 CA NGP A 30 51.626 -9.094 21.744 1.00 0.00 C \n',
'ATOM 171 C NGP A 30 50.657 -9.438 20.612 1.00 0.00 C \n',
'ATOM 172 O NGP A 30 49.641 -10.050 20.838 1.00 0.00 O \n',
'ATOM 173 CB NGP A 30 51.371 -7.689 22.310 1.00 0.00 B \n',
'ATOM 174 N NGP A 31 51.006 -9.027 19.399 1.00 0.00 N \n',
'ATOM 175 H NGP A 31 51.827 -8.534 19.217 1.00 0.00 H \n',
'ATOM 176 CA NGP A 31 50.216 -9.252 18.168 1.00 0.00 C \n',
'ATOM 177 C NGP A 31 50.176 -10.745 17.785 1.00 0.00 C \n',
'ATOM 178 O NGP A 31 49.143 -11.272 17.484 1.00 0.00 O \n',
'ATOM 179 CB NGP A 31 50.699 -8.370 17.006 1.00 0.00 B \n',
'ATOM 180 N NGP A 32 51.328 -11.399 17.807 1.00 0.00 N \n',
'ATOM 181 H NGP A 32 52.163 -10.974 18.051 1.00 0.00 H \n',
'ATOM 182 CA NGP A 32 51.511 -12.840 17.473 1.00 0.00 C \n',
'ATOM 183 C NGP A 32 50.745 -13.780 18.416 1.00 0.00 C \n',
'ATOM 184 O NGP A 32 50.199 -14.769 17.996 1.00 0.00 O \n',
'ATOM 185 CB NGP A 32 52.984 -13.296 17.347 1.00 0.00 B \n',
'ATOM 186 N NGP A 33 50.728 -13.439 19.693 1.00 0.00 N \n',
'ATOM 187 H NGP A 33 51.170 -12.642 20.032 1.00 0.00 H \n',
'ATOM 188 CA NGP A 33 50.047 -14.203 20.767 1.00 0.00 C \n',
'ATOM 189 C NGP A 33 48.535 -13.975 20.865 1.00 0.00 C \n',
'ATOM 190 O NGP A 33 47.777 -14.903 20.959 1.00 0.00 O \n',
'ATOM 191 CB NGP A 33 50.708 -14.036 22.149 1.00 0.00 B \n',
'ATOM 192 N NGP A 34 48.131 -12.720 20.841 1.00 0.00 N \n',
'ATOM 193 H NGP A 34 48.745 -11.972 20.766 1.00 0.00 H \n',
'ATOM 194 CA NGP A 34 46.719 -12.279 20.922 1.00 0.00 C \n',
'ATOM 195 C NGP A 34 45.933 -12.544 19.650 1.00 0.00 C \n',
'ATOM 196 O NGP A 34 44.771 -12.875 19.704 1.00 0.00 O \n',
'ATOM 197 CB NGP A 34 46.569 -10.816 21.329 1.00 0.00 B \n',
'ATOM 198 N NGP A 35 46.605 -12.389 18.515 1.00 0.00 N \n',
'ATOM 199 H NGP A 35 47.545 -12.123 18.472 1.00 0.00 H \n',
'ATOM 200 CA NGP A 35 46.039 -12.593 17.176 1.00 0.00 C \n',
'ATOM 201 C NGP A 35 46.996 -13.527 16.388 1.00 0.00 C \n',
'ATOM 202 O NGP A 35 47.838 -13.108 15.655 1.00 0.00 O \n',
'ATOM 203 CB NGP A 35 45.833 -11.233 16.472 1.00 0.00 B \n',
'ATOM 204 N IPR A 36 46.839 -14.796 16.564 1.00 0.00 N \n',
'ATOM 205 CA IPR A 36 47.652 -15.862 15.902 1.00 0.00 C \n',
'ATOM 206 C IPR A 36 47.601 -15.957 14.368 1.00 0.00 C \n',
'ATOM 207 O IPR A 36 48.403 -16.612 13.770 1.00 0.00 O \n',
'ATOM 208 CB IPR A 36 47.260 -17.201 16.545 1.00 0.00 B \n',
'ATOM 209 N NGP A 37 46.640 -15.285 13.760 1.00 0.00 N \n',
'ATOM 210 H NGP A 37 45.995 -14.757 14.242 1.00 0.00 H \n',
'ATOM 211 CA NGP A 37 46.410 -15.240 12.290 1.00 0.00 C \n',
'ATOM 212 C NGP A 37 47.490 -14.424 11.573 1.00 0.00 C \n',
'ATOM 213 O NGP A 37 47.871 -14.766 10.468 1.00 0.00 O \n',
'ATOM 214 CB NGP A 37 44.994 -14.803 11.892 1.00 0.00 B \n',
'ATOM 215 N NGP A 38 47.964 -13.343 12.235 1.00 0.00 N \n',
'ATOM 216 H NGP A 38 47.658 -13.068 13.126 1.00 0.00 H \n',
'ATOM 217 CA NGP A 38 49.005 -12.417 11.728 1.00 0.00 C \n',
'ATOM 218 C NGP A 38 50.355 -13.118 11.490 1.00 0.00 C \n',
'ATOM 219 O NGP A 38 51.185 -12.623 10.729 1.00 0.00 O \n',
'ATOM 220 CB NGP A 38 49.156 -11.183 12.642 1.00 0.00 B \n',
'ATOM 221 N NGP A 39 50.543 -14.276 12.162 1.00 0.00 N \n',
'ATOM 222 H NGP A 39 49.875 -14.676 12.776 1.00 0.00 H \n',
'ATOM 223 CA NGP A 39 51.767 -15.115 12.080 1.00 0.00 C \n',
'ATOM 224 C NGP A 39 52.009 -15.695 10.673 1.00 0.00 C \n',
'ATOM 225 O NGP A 39 53.138 -15.975 10.313 1.00 0.00 O \n',
'ATOM 226 CB NGP A 39 51.703 -16.246 13.120 1.00 0.00 B \n',
'ATOM 227 N NGP A 40 50.919 -15.863 9.898 1.00 0.00 N \n',
'ATOM 228 H NGP A 40 50.010 -15.638 10.189 1.00 0.00 H \n',
'ATOM 229 CA NGP A 40 50.922 -16.406 8.509 1.00 0.00 C \n',
'ATOM 230 C NGP A 40 51.716 -15.521 7.532 1.00 0.00 C \n',
'ATOM 231 O NGP A 40 52.129 -15.974 6.479 1.00 0.00 O \n',
'ATOM 232 CB NGP A 40 49.499 -16.707 8.004 1.00 0.00 B \n',
'ATOM 233 N NGP A 41 51.912 -14.257 7.917 1.00 0.00 N \n',
'ATOM 234 H NGP A 41 51.581 -13.893 8.767 1.00 0.00 H \n',
'ATOM 235 CA NGP A 41 52.648 -13.235 7.129 1.00 0.00 C \n',
'ATOM 236 C NGP A 41 54.155 -13.377 7.373 1.00 0.00 C \n',
'ATOM 237 O NGP A 41 54.959 -12.850 6.625 1.00 0.00 O \n',
'ATOM 238 CB NGP A 41 52.191 -11.806 7.468 1.00 0.00 B \n',
'ATOM 239 N NGP A 42 54.507 -14.101 8.436 1.00 0.00 N \n',
'ATOM 240 H NGP A 42 53.860 -14.527 9.040 1.00 0.00 H \n',
'ATOM 241 CA NGP A 42 55.901 -14.364 8.854 1.00 0.00 C \n',
'ATOM 242 C NGP A 42 56.280 -15.879 9.038 1.00 0.00 C \n',
'ATOM 243 O NGP A 42 56.663 -16.321 10.037 1.00 0.00 O \n',
'ATOM 244 CB NGP A 42 56.210 -13.649 10.191 1.00 0.00 B \n',
'ATOM 245 N IPR A 43 56.161 -16.650 8.046 1.00 0.00 N \n',
'ATOM 246 CA IPR A 43 56.470 -18.133 8.019 1.00 0.00 C \n',
'ATOM 247 C IPR A 43 57.988 -18.315 7.947 1.00 0.00 C \n',
'ATOM 248 O IPR A 43 58.502 -19.363 8.368 1.00 0.00 O \n',
'ATOM 249 CB IPR A 43 55.734 -18.821 6.858 1.00 0.00 B \n',
'ATOM 250 N NGP A 44 58.682 -17.266 7.403 1.00 0.00 N \n',
'ATOM 251 H NGP A 44 58.270 -16.422 7.063 1.00 0.00 H \n',
'ATOM 252 CA NGP A 44 60.151 -17.226 7.235 1.00 0.00 C \n',
'ATOM 253 C NGP A 44 60.841 -16.667 8.492 1.00 0.00 C \n',
'ATOM 254 O NGP A 44 62.056 -16.443 8.492 1.00 0.00 O \n',
'ATOM 255 CB NGP A 44 60.481 -16.372 5.993 1.00 0.00 B \n',
'ATOM 256 N NGP A 45 60.031 -16.454 9.553 1.00 0.00 N \n',
'ATOM 257 H NGP A 45 59.054 -16.636 9.554 1.00 0.00 H \n',
'ATOM 258 CA NGP A 45 60.483 -15.920 10.864 1.00 0.00 C \n',
'ATOM 259 C NGP A 45 60.165 -16.932 11.968 1.00 0.00 C \n',
'ATOM 260 O NGP A 45 59.157 -17.596 11.937 1.00 0.00 O \n',
'ATOM 261 CB NGP A 45 59.721 -14.623 11.186 1.00 0.00 B \n',
'ATOM 262 N NGP A 46 61.055 -17.024 12.936 1.00 0.00 N \n',
'ATOM 263 H NGP A 46 61.870 -16.489 12.962 1.00 0.00 H \n',
'ATOM 264 CA NGP A 46 60.942 -17.933 14.094 1.00 0.00 C \n',
'ATOM 265 C NGP A 46 60.235 -17.079 15.148 1.00 0.00 C \n',
'ATOM 266 O NGP A 46 60.900 -16.465 16.010 1.00 0.00 O \n',
'ATOM 267 CB NGP A 46 62.281 -18.523 14.572 1.00 0.00 B \n',
'ATOM 268 N NGP A 47 58.878 -17.063 15.050 1.00 0.00 N \n',
'ATOM 269 H NGP A 47 58.345 -17.559 14.355 1.00 0.00 H \n',
'ATOM 270 CA NGP A 47 57.994 -16.306 15.960 1.00 0.00 C \n',
'ATOM 271 C NGP A 47 57.974 -16.657 17.462 1.00 0.00 C \n',
'ATOM 272 O NGP A 47 57.207 -16.107 18.216 1.00 0.00 O \n',
'ATOM 273 CB NGP A 47 56.570 -16.368 15.379 1.00 0.00 B \n',
'ATOM 274 N NGP A 48 58.837 -17.586 17.864 1.00 0.00 N \n',
'ATOM 275 H NGP A 48 59.458 -18.030 17.256 1.00 0.00 H \n',
'ATOM 276 CA NGP A 48 58.982 -18.072 19.264 1.00 0.00 C \n',
'ATOM 277 C NGP A 48 59.612 -16.929 20.074 1.00 0.00 C \n',
'ATOM 278 O NGP A 48 60.435 -16.200 19.575 1.00 0.00 O \n',
'ATOM 279 CB NGP A 48 59.871 -19.311 19.352 1.00 0.00 B \n',
'ATOM 280 N NGP A 49 59.201 -16.800 21.331 1.00 0.00 N \n',
'ATOM 281 H NGP A 49 58.540 -17.389 21.734 1.00 0.00 H \n',
'ATOM 282 CA NGP A 49 59.676 -15.767 22.284 1.00 0.00 C \n',
'ATOM 283 C NGP A 49 61.178 -15.937 22.493 1.00 0.00 C \n',
'ATOM 284 O NGP A 49 61.673 -17.042 22.685 1.00 0.00 O \n',
'ATOM 285 CB NGP A 49 58.913 -15.768 23.620 1.00 0.00 B \n',
'ATOM 286 N IGL A 50 61.879 -14.815 22.450 1.00 0.00 N \n',
'ATOM 287 H IGL A 50 61.483 -13.924 22.296 1.00 0.00 H \n',
'ATOM 288 CA IGL A 50 63.336 -14.750 22.625 1.00 0.00 C \n',
'ATOM 289 C IGL A 50 64.008 -14.913 21.270 1.00 0.00 C \n',
'ATOM 290 O IGL A 50 64.969 -15.670 21.139 1.00 0.00 O \n',
'ATOM 291 N NGP A 51 63.475 -14.184 20.279 1.00 0.00 N \n',
'ATOM 292 H NGP A 51 62.703 -13.574 20.386 1.00 0.00 H \n',
'ATOM 293 CA NGP A 51 63.964 -14.188 18.895 1.00 0.00 C \n',
'ATOM 294 C NGP A 51 64.685 -12.880 18.562 1.00 0.00 C \n',
'ATOM 295 O NGP A 51 64.201 -11.801 18.880 1.00 0.00 O \n',
'ATOM 296 CB NGP A 51 62.798 -14.403 17.933 1.00 0.00 B \n',
'ATOM 297 N NGP A 52 65.849 -13.013 17.916 1.00 0.00 N \n',
'ATOM 298 H NGP A 52 66.242 -13.883 17.660 1.00 0.00 H \n',
'ATOM 299 CA NGP A 52 66.705 -11.884 17.498 1.00 0.00 C \n',
'ATOM 300 C NGP A 52 66.022 -11.190 16.321 1.00 0.00 C \n',
'ATOM 301 O NGP A 52 66.168 -9.979 16.149 1.00 0.00 O \n',
'ATOM 302 CB NGP A 52 68.086 -12.377 17.095 1.00 0.00 B \n',
'ATOM 303 N NGP A 53 65.280 -11.994 15.526 1.00 0.00 N \n',
'ATOM 304 H NGP A 53 65.164 -12.971 15.665 1.00 0.00 H \n',
'ATOM 305 CA NGP A 53 64.533 -11.535 14.335 1.00 0.00 C \n',
'ATOM 306 C NGP A 53 63.427 -10.553 14.728 1.00 0.00 C \n',
'ATOM 307 O NGP A 53 63.293 -9.526 14.117 1.00 0.00 O \n',
'ATOM 308 CB NGP A 53 63.953 -12.741 13.587 1.00 0.00 B \n',
'ATOM 309 N NGP A 54 62.651 -10.901 15.761 1.00 0.00 N \n',
'ATOM 310 H NGP A 54 62.762 -11.730 16.254 1.00 0.00 H \n',
'ATOM 311 CA NGP A 54 61.525 -10.101 16.304 1.00 0.00 C \n',
'ATOM 312 C NGP A 54 62.055 -8.807 16.953 1.00 0.00 C \n',
'ATOM 313 O NGP A 54 61.463 -7.761 16.833 1.00 0.00 O \n',
'ATOM 314 CB NGP A 54 60.566 -10.913 17.225 1.00 0.00 B \n',
'ATOM 315 N NGP A 55 63.184 -8.914 17.638 1.00 0.00 N \n',
'ATOM 316 H NGP A 55 63.664 -9.758 17.736 1.00 0.00 H \n',
'ATOM 317 CA NGP A 55 63.865 -7.793 18.341 1.00 0.00 C \n',
'ATOM 318 C NGP A 55 64.388 -6.800 17.303 1.00 0.00 C \n',
'ATOM 319 O NGP A 55 64.305 -5.595 17.490 1.00 0.00 O \n',
'ATOM 320 CB NGP A 55 64.962 -8.260 19.317 1.00 0.00 B \n',
'ATOM 321 N IGL A 56 64.926 -7.344 16.215 1.00 0.00 N \n',
'ATOM 322 H IGL A 56 64.995 -8.315 16.065 1.00 0.00 H \n',
'ATOM 323 CA IGL A 56 65.487 -6.571 15.091 1.00 0.00 C \n',
'ATOM 324 C IGL A 56 64.378 -5.947 14.252 1.00 0.00 C \n',
'ATOM 325 O IGL A 56 64.488 -4.798 13.840 1.00 0.00 O \n',
'ATOM 326 N NGP A 57 63.318 -6.739 14.018 1.00 0.00 N \n',
'ATOM 327 H NGP A 57 63.232 -7.666 14.351 1.00 0.00 H \n',
'ATOM 328 CA NGP A 57 62.135 -6.340 13.233 1.00 0.00 C \n',
'ATOM 329 C NGP A 57 61.366 -5.266 13.986 1.00 0.00 C \n',
'ATOM 330 O NGP A 57 60.813 -4.360 13.380 1.00 0.00 O \n',
'ATOM 331 CB NGP A 57 61.256 -7.555 12.919 1.00 0.00 B \n',
'ATOM 332 N IGL A 58 61.352 -5.401 15.317 1.00 0.00 N \n',
'ATOM 333 H IGL A 58 61.800 -6.132 15.806 1.00 0.00 H \n',
'ATOM 334 CA IGL A 58 60.669 -4.479 16.234 1.00 0.00 C \n',
'ATOM 335 C IGL A 58 61.353 -3.124 16.135 1.00 0.00 C \n',
'ATOM 336 O IGL A 58 60.676 -2.099 16.107 1.00 0.00 O \n',
'ATOM 337 N NGP A 59 62.708 -3.156 16.084 1.00 0.00 N \n',
'ATOM 338 H NGP A 59 63.257 -3.983 16.107 1.00 0.00 H \n',
'ATOM 339 CA NGP A 59 63.568 -1.967 15.986 1.00 0.00 C \n',
'ATOM 340 C NGP A 59 63.259 -1.255 14.659 1.00 0.00 C \n',
'ATOM 341 O NGP A 59 63.202 -0.045 14.608 1.00 0.00 O \n',
'ATOM 342 CB NGP A 59 65.056 -2.380 16.104 1.00 0.00 B \n',
'ATOM 343 N NGP A 60 63.067 -2.042 13.598 1.00 0.00 N \n',
'ATOM 344 H NGP A 60 63.116 -3.018 13.640 1.00 0.00 H \n',
'ATOM 345 CA NGP A 60 62.756 -1.564 12.225 1.00 0.00 C \n',
'ATOM 346 C NGP A 60 61.401 -0.839 12.215 1.00 0.00 C \n',
'ATOM 347 O NGP A 60 61.293 0.251 11.691 1.00 0.00 O \n',
'ATOM 348 CB NGP A 60 62.829 -2.684 11.172 1.00 0.00 B \n',
'ATOM 349 N NGP A 61 60.384 -1.477 12.807 1.00 0.00 N \n',
'ATOM 350 H NGP A 61 60.474 -2.356 13.230 1.00 0.00 H \n',
'ATOM 351 CA NGP A 61 58.993 -0.959 12.911 1.00 0.00 C \n',
'ATOM 352 C NGP A 61 59.022 0.327 13.760 1.00 0.00 C \n',
'ATOM 353 O NGP A 61 58.402 1.317 13.419 1.00 0.00 O \n',
'ATOM 354 CB NGP A 61 57.975 -2.028 13.418 1.00 0.00 B \n',
'ATOM 355 N NGP A 62 59.760 0.275 14.867 1.00 0.00 N \n',
'ATOM 356 H NGP A 62 60.262 -0.524 15.142 1.00 0.00 H \n',
'ATOM 357 CA NGP A 62 59.924 1.399 15.826 1.00 0.00 C \n',
'ATOM 358 C NGP A 62 60.620 2.623 15.217 1.00 0.00 C \n',
'ATOM 359 O NGP A 62 60.210 3.719 15.404 1.00 0.00 O \n',
'ATOM 360 CB NGP A 62 60.633 0.952 17.085 1.00 0.00 B \n',
'ATOM 361 N NGP A 63 61.678 2.399 14.488 1.00 0.00 N \n',
'ATOM 362 H NGP A 63 62.011 1.515 14.337 1.00 0.00 H \n',
'ATOM 363 CA NGP A 63 62.491 3.436 13.811 1.00 0.00 C \n',
'ATOM 364 C NGP A 63 61.710 4.031 12.638 1.00 0.00 C \n',
'ATOM 365 O NGP A 63 61.884 5.182 12.309 1.00 0.00 O \n',
'ATOM 366 CB NGP A 63 63.934 3.039 13.460 1.00 0.00 B \n',
'ATOM 367 N NGP A 64 60.853 3.214 12.027 1.00 0.00 N \n',
'ATOM 368 H NGP A 64 60.715 2.286 12.293 1.00 0.00 H \n',
'ATOM 369 CA NGP A 64 59.998 3.583 10.875 1.00 0.00 C \n',
'ATOM 370 C NGP A 64 58.930 4.499 11.463 1.00 0.00 C \n',
'ATOM 371 O NGP A 64 58.490 5.425 10.802 1.00 0.00 O \n',
'ATOM 372 CB NGP A 64 59.368 2.377 10.203 1.00 0.00 B \n',
'ATOM 373 N NGP A 65 58.536 4.209 12.716 1.00 0.00 N \n',
'ATOM 374 H NGP A 65 58.893 3.462 13.249 1.00 0.00 H \n',
'ATOM 375 CA NGP A 65 57.517 4.961 13.473 1.00 0.00 C \n',
'ATOM 376 C NGP A 65 58.146 6.319 13.800 1.00 0.00 C \n',
'ATOM 377 O NGP A 65 57.502 7.328 13.652 1.00 0.00 O \n',
'ATOM 378 CB NGP A 65 57.086 4.211 14.742 1.00 0.00 B \n',
'ATOM 379 N NGP A 66 59.417 6.307 14.245 1.00 0.00 N \n',
'ATOM 380 H NGP A 66 59.939 5.493 14.365 1.00 0.00 H \n',
'ATOM 381 CA NGP A 66 60.212 7.502 14.618 1.00 0.00 C \n',
'ATOM 382 C NGP A 66 60.383 8.362 13.358 1.00 0.00 C \n',
'ATOM 383 O NGP A 66 60.332 9.588 13.434 1.00 0.00 O \n',
'ATOM 384 CB NGP A 66 61.572 7.141 15.253 1.00 0.00 B \n',
'ATOM 385 N NGP A 67 60.587 7.682 12.208 1.00 0.00 N \n',
'ATOM 386 H NGP A 67 60.630 6.694 12.147 1.00 0.00 H \n',
'ATOM 387 CA NGP A 67 60.774 8.311 10.877 1.00 0.00 C \n',
'ATOM 388 C NGP A 67 59.456 8.961 10.447 1.00 0.00 C \n',
'ATOM 389 O NGP A 67 59.458 10.025 9.860 1.00 0.00 O \n',
'ATOM 390 CB NGP A 67 61.251 7.272 9.848 1.00 0.00 B \n',
'ATOM 391 N NGP A 68 58.344 8.291 10.757 1.00 0.00 N \n',
'ATOM 392 H NGP A 68 58.345 7.433 11.231 1.00 0.00 H \n',
'ATOM 393 CA NGP A 68 56.967 8.736 10.437 1.00 0.00 C \n',
'ATOM 394 C NGP A 68 56.543 9.947 11.285 1.00 0.00 C \n',
'ATOM 395 O NGP A 68 55.753 10.750 10.843 1.00 0.00 O \n',
'ATOM 396 CB NGP A 68 55.966 7.600 10.583 1.00 0.00 B \n',
'ATOM 397 N NGP A 69 57.094 10.047 12.508 1.00 0.00 N \n',
'ATOM 398 H NGP A 69 57.733 9.400 12.865 1.00 0.00 H \n',
'ATOM 399 CA NGP A 69 56.823 11.134 13.489 1.00 0.00 C \n',
'ATOM 400 C NGP A 69 57.365 12.449 12.904 1.00 0.00 C \n',
'ATOM 401 O NGP A 69 56.677 13.458 12.906 1.00 0.00 O \n',
'ATOM 402 CB NGP A 69 57.370 10.846 14.926 1.00 0.00 B \n',
'ATOM 403 N NGP A 70 58.612 12.400 12.410 1.00 0.00 N \n',
'ATOM 404 H NGP A 70 59.169 11.587 12.409 1.00 0.00 H \n',
'ATOM 405 CA NGP A 70 59.326 13.550 11.799 1.00 0.00 C \n',
'ATOM 406 C NGP A 70 58.661 14.035 10.505 1.00 0.00 C \n',
'ATOM 407 O NGP A 70 58.581 15.216 10.251 1.00 0.00 O \n',
'ATOM 408 CB NGP A 70 60.785 13.195 11.542 1.00 0.00 B \n',
'ATOM 409 N NGP A 71 58.192 13.090 9.704 1.00 0.00 N \n',
'ATOM 410 H NGP A 71 58.259 12.138 9.909 1.00 0.00 H \n',
'ATOM 411 CA NGP A 71 57.514 13.337 8.409 1.00 0.00 C \n',
'ATOM 412 C NGP A 71 55.977 13.214 8.468 1.00 0.00 C \n',
'ATOM 413 O NGP A 71 55.345 12.826 7.508 1.00 0.00 O \n',
'ATOM 414 CB NGP A 71 58.077 12.424 7.307 1.00 0.00 B \n',
'ATOM 415 N NGP A 72 55.407 13.556 9.620 1.00 0.00 N \n',
'ATOM 416 H NGP A 72 55.919 13.870 10.395 1.00 0.00 H \n',
'ATOM 417 CA NGP A 72 53.941 13.513 9.892 1.00 0.00 C \n',
'ATOM 418 C NGP A 72 53.155 14.383 8.879 1.00 0.00 C \n',
'ATOM 419 O NGP A 72 52.042 14.066 8.507 1.00 0.00 O \n',
'ATOM 420 CB NGP A 72 53.603 13.776 11.390 1.00 0.00 B \n',
'ATOM 421 N NGP A 73 53.771 15.479 8.452 1.00 0.00 N \n',
'ATOM 422 H NGP A 73 54.670 15.735 8.753 1.00 0.00 H \n',
'ATOM 423 CA NGP A 73 53.193 16.455 7.477 1.00 0.00 C \n',
'ATOM 424 C NGP A 73 53.144 15.896 6.043 1.00 0.00 C \n',
'ATOM 425 O NGP A 73 52.268 16.229 5.280 1.00 0.00 O \n',
'ATOM 426 CB NGP A 73 53.927 17.805 7.504 1.00 0.00 B \n',
'ATOM 427 N NGP A 74 54.108 15.044 5.708 1.00 0.00 N \n',
'ATOM 428 H NGP A 74 54.816 14.776 6.323 1.00 0.00 H \n',
'ATOM 429 CA NGP A 74 54.246 14.388 4.379 1.00 0.00 C \n',
'ATOM 430 C NGP A 74 54.661 12.908 4.497 1.00 0.00 C \n',
'ATOM 431 O NGP A 74 55.771 12.525 4.112 1.00 0.00 O \n',
'ATOM 432 CB NGP A 74 55.196 15.198 3.480 1.00 0.00 B \n',
'ATOM 433 N NGP A 75 53.740 12.101 5.037 1.00 0.00 N \n',
'ATOM 434 H NGP A 75 52.848 12.410 5.348 1.00 0.00 H \n',
'ATOM 435 CA NGP A 75 53.929 10.641 5.244 1.00 0.00 C \n',
'ATOM 436 C NGP A 75 53.948 9.705 3.996 1.00 0.00 C \n',
'ATOM 437 O NGP A 75 54.671 8.822 3.912 1.00 0.00 O \n',
'ATOM 438 CB NGP A 75 52.928 10.096 6.277 1.00 0.00 B \n',
'ATOM 439 N IPR A 76 53.138 9.929 3.039 1.00 0.00 N \n',
'ATOM 440 CA IPR A 76 52.998 9.146 1.755 1.00 0.00 C \n',
'ATOM 441 C IPR A 76 54.303 8.980 0.957 1.00 0.00 C \n',
'ATOM 442 O IPR A 76 54.565 7.950 0.414 1.00 0.00 O \n',
'ATOM 443 CB IPR A 76 51.874 9.727 0.890 1.00 0.00 B \n',
'ATOM 444 N NGP A 77 55.104 10.021 0.908 1.00 0.00 N \n',
'ATOM 445 H NGP A 77 54.894 10.852 1.346 1.00 0.00 H \n',
'ATOM 446 CA NGP A 77 56.405 10.073 0.195 1.00 0.00 C \n',
'ATOM 447 C NGP A 77 57.592 9.542 1.007 1.00 0.00 C \n',
'ATOM 448 O NGP A 77 58.502 8.966 0.467 1.00 0.00 O \n',
'ATOM 449 CB NGP A 77 56.730 11.433 -0.416 1.00 0.00 B \n',
'ATOM 450 N NGP A 78 57.552 9.754 2.313 1.00 0.00 N \n',
'ATOM 451 H NGP A 78 56.820 10.219 2.748 1.00 0.00 H \n',
'ATOM 452 CA NGP A 78 58.589 9.326 3.278 1.00 0.00 C \n',
'ATOM 453 C NGP A 78 58.604 7.808 3.489 1.00 0.00 C \n',
'ATOM 454 O NGP A 78 59.638 7.201 3.557 1.00 0.00 O \n',
'ATOM 455 CB NGP A 78 58.460 10.044 4.606 1.00 0.00 B \n',
'ATOM 456 N NGP A 79 57.433 7.224 3.588 1.00 0.00 N \n',
'ATOM 457 H NGP A 79 56.602 7.713 3.533 1.00 0.00 H \n',
'ATOM 458 CA NGP A 79 57.221 5.773 3.793 1.00 0.00 C \n',
'ATOM 459 C NGP A 79 56.836 5.068 2.478 1.00 0.00 C \n',
'ATOM 460 O NGP A 79 56.082 4.093 2.488 1.00 0.00 O \n',
'ATOM 461 CB NGP A 79 56.230 5.443 4.939 1.00 0.00 B \n',
'ATOM 462 N NGP A 80 57.377 5.593 1.356 1.00 0.00 N \n',
'ATOM 463 H NGP A 80 57.988 6.379 1.348 1.00 0.00 H \n',
'ATOM 464 CA NGP A 80 57.139 5.071 -0.018 1.00 0.00 C \n',
'ATOM 465 C NGP A 80 57.600 3.628 -0.199 1.00 0.00 C \n',
'ATOM 466 O NGP A 80 56.886 2.827 -0.769 1.00 0.00 O \n',
'ATOM 467 CB NGP A 80 57.786 5.980 -1.058 1.00 0.00 B \n',
'ATOM 468 N NGP A 81 58.808 3.328 0.301 1.00 0.00 N \n',
'ATOM 469 H NGP A 81 59.386 3.974 0.760 1.00 0.00 H \n',
'ATOM 470 CA NGP A 81 59.443 1.998 0.236 1.00 0.00 C \n',
'ATOM 471 C NGP A 81 58.637 0.995 1.066 1.00 0.00 C \n',
'ATOM 472 O NGP A 81 58.553 -0.169 0.726 1.00 0.00 O \n',
'ATOM 473 CB NGP A 81 60.885 2.059 0.715 1.00 0.00 B \n',
'ATOM 474 N NGP A 82 58.054 1.483 2.155 1.00 0.00 N \n',
'ATOM 475 H NGP A 82 58.124 2.421 2.428 1.00 0.00 H \n',
'ATOM 476 CA NGP A 82 57.230 0.691 3.094 1.00 0.00 C \n',
'ATOM 477 C NGP A 82 55.880 0.367 2.443 1.00 0.00 C \n',
'ATOM 478 O NGP A 82 55.486 -0.788 2.407 1.00 0.00 O \n',
'ATOM 479 CB NGP A 82 57.058 1.388 4.459 1.00 0.00 B \n',
'ATOM 480 N NGP A 83 55.196 1.417 1.937 1.00 0.00 N \n',
'ATOM 481 H NGP A 83 55.516 2.348 1.966 1.00 0.00 H \n',
'ATOM 482 CA NGP A 83 53.873 1.331 1.266 1.00 0.00 C \n',
'ATOM 483 C NGP A 83 53.877 0.438 0.013 1.00 0.00 C \n',
'ATOM 484 O NGP A 83 52.845 0.236 -0.615 1.00 0.00 O \n',
'ATOM 485 CB NGP A 83 53.342 2.724 0.939 1.00 0.00 B \n',
'ATOM 486 N NGP A 84 55.066 -0.083 -0.323 1.00 0.00 N \n',
'ATOM 487 H NGP A 84 55.901 0.080 0.184 1.00 0.00 H \n',
'ATOM 488 CA NGP A 84 55.295 -0.970 -1.492 1.00 0.00 C \n',
'ATOM 489 C NGP A 84 55.607 -2.401 -1.027 1.00 0.00 C \n',
'ATOM 490 O NGP A 84 55.266 -3.360 -1.708 1.00 0.00 O \n',
'ATOM 491 CB NGP A 84 56.431 -0.436 -2.373 1.00 0.00 B \n',
'ATOM 492 N NGP A 85 56.263 -2.509 0.145 1.00 0.00 N \n',
'ATOM 493 H NGP A 85 56.540 -1.736 0.694 1.00 0.00 H \n',
'ATOM 494 CA NGP A 85 56.661 -3.792 0.779 1.00 0.00 C \n',
'ATOM 495 C NGP A 85 55.451 -4.591 1.294 1.00 0.00 C \n',
'ATOM 496 O NGP A 85 55.349 -5.793 1.068 1.00 0.00 O \n',
'ATOM 497 CB NGP A 85 57.632 -3.501 1.945 1.00 0.00 B \n',
'ATOM 498 N NGP A 86 54.548 -3.885 1.988 1.00 0.00 N \n',
'ATOM 499 H NGP A 86 54.633 -2.916 2.170 1.00 0.00 H \n',
'ATOM 500 CA NGP A 86 53.307 -4.455 2.574 1.00 0.00 C \n',
'ATOM 501 C NGP A 86 52.086 -4.591 1.657 1.00 0.00 C \n',
'ATOM 502 O NGP A 86 51.377 -5.558 1.715 1.00 0.00 O \n',
'ATOM 503 CB NGP A 86 52.904 -3.626 3.799 1.00 0.00 B \n',
'ATOM 504 N NGP A 87 51.872 -3.598 0.818 1.00 0.00 N \n',
'ATOM 505 H NGP A 87 52.447 -2.818 0.771 1.00 0.00 H \n',
'ATOM 506 CA NGP A 87 50.753 -3.528 -0.151 1.00 0.00 C \n',
'ATOM 507 C NGP A 87 50.855 -4.390 -1.421 1.00 0.00 C \n',
'ATOM 508 O NGP A 87 49.919 -4.993 -1.845 1.00 0.00 O \n',
'ATOM 509 CB NGP A 87 50.430 -2.094 -0.538 1.00 0.00 B \n',
'ATOM 510 N NGP A 88 52.016 -4.427 -2.007 1.00 0.00 N \n',
'ATOM 511 H NGP A 88 52.773 -3.941 -1.665 1.00 0.00 H \n',
'ATOM 512 CA NGP A 88 52.326 -5.194 -3.239 1.00 0.00 C \n',
'ATOM 513 C NGP A 88 52.765 -6.665 -3.095 1.00 0.00 C \n',
'ATOM 514 O NGP A 88 52.114 -7.552 -3.503 1.00 0.00 O \n',
'ATOM 515 CB NGP A 88 53.252 -4.419 -4.183 1.00 0.00 B \n',
'ATOM 516 N NGP A 89 53.883 -6.889 -2.506 1.00 0.00 N \n',
'ATOM 517 H NGP A 89 54.410 -6.174 -2.177 1.00 0.00 H \n',
'ATOM 518 CA NGP A 89 54.482 -8.229 -2.266 1.00 0.00 C \n',
'ATOM 519 C NGP A 89 53.963 -9.025 -1.058 1.00 0.00 C \n',
'ATOM 520 O NGP A 89 54.031 -10.211 -1.014 1.00 0.00 O \n',
'ATOM 521 CB NGP A 89 56.017 -8.287 -2.320 1.00 0.00 B \n',
'ATOM 522 N NGP A 90 53.450 -8.335 -0.091 1.00 0.00 N \n',
'ATOM 523 H NGP A 90 53.398 -7.379 -0.127 1.00 0.00 H \n',
'ATOM 524 CA NGP A 90 52.893 -8.905 1.159 1.00 0.00 C \n',
'ATOM 525 C NGP A 90 51.368 -8.988 1.181 1.00 0.00 C \n',
'ATOM 526 O NGP A 90 50.831 -9.914 1.766 1.00 0.00 O \n',
'ATOM 527 CB NGP A 90 53.433 -8.265 2.437 1.00 0.00 B \n',
'ATOM 528 N NGP A 91 50.698 -7.998 0.528 1.00 0.00 N \n',
'ATOM 529 H NGP A 91 51.133 -7.252 0.055 1.00 0.00 H \n',
'ATOM 530 CA NGP A 91 49.223 -7.882 0.422 1.00 0.00 C \n',
'ATOM 531 C NGP A 91 48.554 -8.165 1.778 1.00 0.00 C \n',
'ATOM 532 O NGP A 91 47.719 -9.079 1.898 1.00 0.00 O \n',
'ATOM 533 CB NGP A 91 48.685 -8.774 -0.717 1.00 0.00 B \n',
'ATOM 534 N NGP A 92 48.949 -7.357 2.783 1.00 0.00 N \n',
'ATOM 535 H NGP A 92 49.625 -6.620 2.687 1.00 0.00 H \n',
'ATOM 536 CA NGP A 92 48.433 -7.452 4.171 1.00 0.00 C \n',
'ATOM 537 C NGP A 92 47.095 -6.715 4.379 1.00 0.00 C \n',
'ATOM 538 O NGP A 92 46.899 -5.616 3.891 1.00 0.00 O \n',
'ATOM 539 CB NGP A 92 49.546 -6.990 5.164 1.00 0.00 B \n',
'ATOM 540 N NGP A 93 46.192 -7.355 5.113 1.00 0.00 N \n',
'ATOM 541 H NGP A 93 46.352 -8.242 5.506 1.00 0.00 H \n',
'ATOM 542 CA NGP A 93 44.838 -6.827 5.436 1.00 0.00 C \n',
'ATOM 543 C NGP A 93 45.029 -5.631 6.417 1.00 0.00 C \n',
'ATOM 544 O NGP A 93 45.770 -5.677 7.315 1.00 0.00 O \n',
'ATOM 545 CB NGP A 93 43.994 -7.916 6.125 1.00 0.00 B \n',
'ATOM 546 N IPR A 94 44.341 -4.569 6.215 1.00 0.00 N \n',
'ATOM 547 CA IPR A 94 44.377 -3.311 7.041 1.00 0.00 C \n',
'ATOM 548 C IPR A 94 43.893 -3.588 8.466 1.00 0.00 C \n',
'ATOM 549 O IPR A 94 44.118 -2.776 9.361 1.00 0.00 O \n',
'ATOM 550 CB IPR A 94 43.561 -2.214 6.342 1.00 0.00 B \n',
'ATOM 551 N NGP A 95 43.229 -4.753 8.642 1.00 0.00 N \n',
'ATOM 552 H NGP A 95 43.049 -5.409 7.920 1.00 0.00 H \n',
'ATOM 553 CA NGP A 95 42.674 -5.220 9.932 1.00 0.00 C \n',
'ATOM 554 C NGP A 95 43.881 -5.521 10.831 1.00 0.00 C \n',
'ATOM 555 O NGP A 95 43.876 -5.192 12.004 1.00 0.00 O \n',
'ATOM 556 CB NGP A 95 41.724 -6.440 9.749 1.00 0.00 B \n',
'ATOM 557 N NGP A 96 44.907 -6.154 10.245 1.00 0.00 N \n',
'ATOM 558 H NGP A 96 44.913 -6.420 9.300 1.00 0.00 H \n',
'ATOM 559 CA NGP A 96 46.166 -6.540 10.926 1.00 0.00 C \n',
'ATOM 560 C NGP A 96 46.930 -5.306 11.414 1.00 0.00 C \n',
'ATOM 561 O NGP A 96 47.639 -5.361 12.386 1.00 0.00 O \n',
'ATOM 562 CB NGP A 96 47.061 -7.380 10.015 1.00 0.00 B \n',
'ATOM 563 N NGP A 97 46.764 -4.204 10.712 1.00 0.00 N \n',
'ATOM 564 H NGP A 97 46.195 -4.160 9.929 1.00 0.00 H \n',
'ATOM 565 CA NGP A 97 47.405 -2.905 11.008 1.00 0.00 C \n',
'ATOM 566 C NGP A 97 46.771 -2.307 12.253 1.00 0.00 C \n',
'ATOM 567 O NGP A 97 47.466 -1.732 13.072 1.00 0.00 O \n',
'ATOM 568 CB NGP A 97 47.362 -1.932 9.825 1.00 0.00 B \n',
'ATOM 569 N NGP A 98 45.440 -2.462 12.363 1.00 0.00 N \n',
'ATOM 570 H NGP A 98 44.881 -2.926 11.703 1.00 0.00 H \n',
'ATOM 571 CA NGP A 98 44.625 -1.964 13.482 1.00 0.00 C \n',
'ATOM 572 C NGP A 98 45.068 -2.739 14.723 1.00 0.00 C \n',
'ATOM 573 O NGP A 98 45.150 -2.180 15.800 1.00 0.00 O \n',
'ATOM 574 CB NGP A 98 43.123 -2.148 13.212 1.00 0.00 B \n',
'ATOM 575 N NGP A 99 45.348 -4.034 14.536 1.00 0.00 N \n',
'ATOM 576 H NGP A 99 45.284 -4.485 13.668 1.00 0.00 H \n',
'ATOM 577 CA NGP A 99 45.791 -4.965 15.594 1.00 0.00 C \n',
'ATOM 578 C NGP A 99 47.146 -4.532 16.176 1.00 0.00 C \n',
'ATOM 579 O NGP A 99 47.307 -4.467 17.362 1.00 0.00 O \n',
'ATOM 580 CB NGP A 99 45.831 -6.436 15.124 1.00 0.00 B \n',
'ATOM 581 N NGP A 100 48.104 -4.241 15.308 1.00 0.00 N \n',
'ATOM 582 H NGP A 100 47.976 -4.294 14.352 1.00 0.00 H \n',
'ATOM 583 CA NGP A 100 49.480 -3.804 15.655 1.00 0.00 C \n',
'ATOM 584 C NGP A 100 49.436 -2.453 16.356 1.00 0.00 C \n',
'ATOM 585 O NGP A 100 50.156 -2.231 17.306 1.00 0.00 O \n',
'ATOM 586 CB NGP A 100 50.473 -3.784 14.478 1.00 0.00 B \n',
'ATOM 587 N NGP A 101 48.575 -1.567 15.859 1.00 0.00 N \n',
'ATOM 588 H NGP A 101 47.996 -1.746 15.094 1.00 0.00 H \n',
'ATOM 589 CA NGP A 101 48.370 -0.206 16.382 1.00 0.00 C \n',
'ATOM 590 C NGP A 101 47.878 -0.332 17.822 1.00 0.00 C \n',
'ATOM 591 O NGP A 101 48.369 0.343 18.700 1.00 0.00 O \n',
'ATOM 592 CB NGP A 101 47.407 0.597 15.513 1.00 0.00 B \n',
'ATOM 593 N NGP A 102 46.900 -1.212 18.029 1.00 0.00 N \n',
'ATOM 594 H NGP A 102 46.506 -1.756 17.322 1.00 0.00 H \n',
'ATOM 595 CA NGP A 102 46.278 -1.491 19.338 1.00 0.00 C \n',
'ATOM 596 C NGP A 102 47.332 -2.063 20.298 1.00 0.00 C \n',
'ATOM 597 O NGP A 102 47.424 -1.649 21.437 1.00 0.00 O \n',
'ATOM 598 CB NGP A 102 45.052 -2.416 19.211 1.00 0.00 B \n',
'ATOM 599 N NGP A 103 48.118 -3.021 19.803 1.00 0.00 N \n',
'ATOM 600 H NGP A 103 48.046 -3.355 18.886 1.00 0.00 H \n',
'ATOM 601 CA NGP A 103 49.196 -3.708 20.555 1.00 0.00 C \n',
'ATOM 602 C NGP A 103 50.306 -2.732 20.939 1.00 0.00 C \n',
'ATOM 603 O NGP A 103 50.924 -2.888 21.980 1.00 0.00 O \n',
'ATOM 604 CB NGP A 103 49.719 -4.931 19.810 1.00 0.00 B \n',
'ATOM 605 N NGP A 104 50.536 -1.729 20.071 1.00 0.00 N \n',
'ATOM 606 H NGP A 104 50.040 -1.603 19.233 1.00 0.00 H \n',
'ATOM 607 CA NGP A 104 51.557 -0.677 20.244 1.00 0.00 C \n',
'ATOM 608 C NGP A 104 51.132 0.209 21.420 1.00 0.00 C \n',
'ATOM 609 O NGP A 104 51.954 0.576 22.246 1.00 0.00 O \n',
'ATOM 610 CB NGP A 104 51.724 0.150 18.955 1.00 0.00 B \n',
'ATOM 611 N NGP A 105 49.833 0.536 21.466 1.00 0.00 N \n',
'ATOM 612 H NGP A 105 49.173 0.240 20.801 1.00 0.00 H \n',
'ATOM 613 CA NGP A 105 49.209 1.380 22.512 1.00 0.00 C \n',
'ATOM 614 C NGP A 105 49.222 0.691 23.879 1.00 0.00 C \n',
'ATOM 615 O NGP A 105 49.409 1.347 24.882 1.00 0.00 O \n',
'ATOM 616 CB NGP A 105 47.775 1.809 22.137 1.00 0.00 B \n',
'ATOM 617 N NGP A 106 49.021 -0.643 23.882 1.00 0.00 N \n',
'ATOM 618 H NGP A 106 48.873 -1.172 23.075 1.00 0.00 H \n',
'ATOM 619 CA NGP A 106 48.993 -1.505 25.088 1.00 0.00 C \n',
'ATOM 620 C NGP A 106 50.395 -1.484 25.720 1.00 0.00 C \n',
'ATOM 621 O NGP A 106 50.524 -1.329 26.920 1.00 0.00 O \n',
'ATOM 622 CB NGP A 106 48.440 -2.938 24.812 1.00 0.00 B \n',
'ATOM 623 N NGP A 107 51.430 -1.644 24.878 1.00 0.00 N \n',
'ATOM 624 H NGP A 107 51.328 -1.769 23.911 1.00 0.00 H \n',
'ATOM 625 CA NGP A 107 52.862 -1.656 25.274 1.00 0.00 C \n',
'ATOM 626 C NGP A 107 53.217 -0.315 25.937 1.00 0.00 C \n',
'ATOM 627 O NGP A 107 53.830 -0.289 26.990 1.00 0.00 O \n',
'ATOM 628 CB NGP A 107 53.787 -1.990 24.079 1.00 0.00 B \n',
'ATOM 629 N NGP A 108 52.815 0.785 25.288 1.00 0.00 N \n',
'ATOM 630 H NGP A 108 52.322 0.763 24.440 1.00 0.00 H \n',
'ATOM 631 CA NGP A 108 53.049 2.177 25.748 1.00 0.00 C \n',
'ATOM 632 C NGP A 108 52.336 2.482 27.067 1.00 0.00 C \n',
'ATOM 633 O NGP A 108 52.826 3.238 27.871 1.00 0.00 O \n',
'ATOM 634 CB NGP A 108 52.671 3.205 24.666 1.00 0.00 B \n',
'ATOM 635 N NGP A 109 51.175 1.871 27.257 1.00 0.00 N \n',
'ATOM 636 H NGP A 109 50.782 1.261 26.610 1.00 0.00 H \n',
'ATOM 637 CA NGP A 109 50.323 2.023 28.456 1.00 0.00 C \n',
'ATOM 638 C NGP A 109 50.980 1.315 29.652 1.00 0.00 C \n',
'ATOM 639 O NGP A 109 51.012 1.841 30.747 1.00 0.00 O \n',
'ATOM 640 CB NGP A 109 48.923 1.473 28.228 1.00 0.00 B \n',
'ATOM 641 N NGP A 110 51.499 0.115 29.405 1.00 0.00 N \n',
'ATOM 642 H NGP A 110 51.476 -0.310 28.523 1.00 0.00 H \n',
'ATOM 643 CA NGP A 110 52.176 -0.739 30.412 1.00 0.00 C \n',
'ATOM 644 C NGP A 110 53.538 -0.229 30.882 1.00 0.00 C \n',
'ATOM 645 O NGP A 110 53.878 -0.347 32.033 1.00 0.00 O \n',
'ATOM 646 CB NGP A 110 52.318 -2.166 29.907 1.00 0.00 B \n',
'ATOM 647 N NGP A 111 54.299 0.338 29.959 1.00 0.00 N \n',
'ATOM 648 H NGP A 111 54.026 0.433 29.032 1.00 0.00 H \n',
'ATOM 649 CA NGP A 111 55.643 0.896 30.196 1.00 0.00 C \n',
'ATOM 650 C NGP A 111 55.707 2.360 30.655 1.00 0.00 C \n',
'ATOM 651 O NGP A 111 56.453 2.696 31.530 1.00 0.00 O \n',
'ATOM 652 CB NGP A 111 56.550 0.646 28.991 1.00 0.00 B \n',
'ATOM 653 N NGP A 112 54.906 3.210 30.040 1.00 0.00 N \n',
'ATOM 654 H NGP A 112 54.307 2.940 29.335 1.00 0.00 H \n',
'ATOM 655 CA NGP A 112 54.808 4.664 30.326 1.00 0.00 C \n',
'ATOM 656 C NGP A 112 53.371 5.080 30.733 1.00 0.00 C \n',
'ATOM 657 O NGP A 112 52.618 5.588 29.977 1.00 0.00 O \n',
'ATOM 658 CB NGP A 112 55.280 5.535 29.143 1.00 0.00 B \n',
'ATOM 659 N IPR A 113 53.024 4.849 31.945 1.00 0.00 N \n',
'ATOM 660 CA IPR A 113 51.688 5.172 32.534 1.00 0.00 C \n',
'ATOM 661 C IPR A 113 51.377 6.671 32.580 1.00 0.00 C \n',
'ATOM 662 O IPR A 113 50.283 7.081 32.249 1.00 0.00 O \n',
'ATOM 663 CB IPR A 113 51.593 4.501 33.912 1.00 0.00 B \n',
'ATOM 664 N NGP A 114 52.371 7.466 33.000 1.00 0.00 N \n',
'ATOM 665 H NGP A 114 53.255 7.136 33.268 1.00 0.00 H \n',
'ATOM 666 CA NGP A 114 52.284 8.940 33.119 1.00 0.00 C \n',
'ATOM 667 C NGP A 114 52.089 9.624 31.759 1.00 0.00 C \n',
'ATOM 668 O NGP A 114 51.448 10.639 31.654 1.00 0.00 O \n',
'ATOM 669 CB NGP A 114 53.513 9.501 33.816 1.00 0.00 B \n',
'ATOM 670 N NGP A 115 52.661 9.036 30.733 1.00 0.00 N \n',
'ATOM 671 H NGP A 115 53.180 8.218 30.819 1.00 0.00 H \n',
'ATOM 672 CA NGP A 115 52.596 9.527 29.337 1.00 0.00 C \n',
'ATOM 673 C NGP A 115 51.349 9.093 28.578 1.00 0.00 C \n',
'ATOM 674 O NGP A 115 50.932 9.738 27.661 1.00 0.00 O \n',
'ATOM 675 CB NGP A 115 53.874 9.234 28.546 1.00 0.00 B \n',
'ATOM 676 N NGP A 116 50.776 7.987 28.989 1.00 0.00 N \n',
'ATOM 677 H NGP A 116 51.114 7.467 29.730 1.00 0.00 H \n',
'ATOM 678 CA NGP A 116 49.565 7.393 28.397 1.00 0.00 C \n',
'ATOM 679 C NGP A 116 48.339 8.103 28.976 1.00 0.00 C \n',
'ATOM 680 O NGP A 116 47.577 7.530 29.755 1.00 0.00 O \n',
'ATOM 681 CB NGP A 116 49.493 5.863 28.552 1.00 0.00 B \n',
'ATOM 682 N NGP A 117 48.182 9.358 28.571 1.00 0.00 N \n',
'ATOM 683 H NGP A 117 48.799 9.820 27.943 1.00 0.00 H \n',
'ATOM 684 CA NGP A 117 47.069 10.223 29.003 1.00 0.00 C \n',
'ATOM 685 C NGP A 117 46.036 10.052 27.853 1.00 0.00 C \n',
'ATOM 686 O NGP A 117 46.355 9.757 26.777 1.00 0.00 O \n',
'ATOM 687 CB NGP A 117 47.521 11.690 29.145 1.00 0.00 B \n',
'ATOM 688 N IPR A 118 44.801 10.247 28.119 1.00 0.00 N \n',
'ATOM 689 CA IPR A 118 43.653 10.133 27.155 1.00 0.00 C \n',
'ATOM 690 C IPR A 118 43.929 10.915 25.864 1.00 0.00 C \n',
'ATOM 691 O IPR A 118 43.624 10.452 24.791 1.00 0.00 O \n',
'ATOM 692 CB IPR A 118 42.358 10.557 27.853 1.00 0.00 B \n',
'ATOM 693 N NGP A 119 44.511 12.106 26.006 1.00 0.00 N \n',
'ATOM 694 H NGP A 119 44.759 12.480 26.872 1.00 0.00 H \n',
'ATOM 695 CA NGP A 119 44.864 13.023 24.893 1.00 0.00 C \n',
'ATOM 696 C NGP A 119 45.960 12.401 24.015 1.00 0.00 C \n',
'ATOM 697 O NGP A 119 45.895 12.455 22.805 1.00 0.00 O \n',
'ATOM 698 CB NGP A 119 45.285 14.393 25.403 1.00 0.00 B \n',
'ATOM 699 N NGP A 120 46.962 11.816 24.663 1.00 0.00 N \n',
'ATOM 700 H NGP A 120 47.016 11.773 25.640 1.00 0.00 H \n',
'ATOM 701 CA NGP A 120 48.118 11.155 24.011 1.00 0.00 C \n',
'ATOM 702 C NGP A 120 47.582 9.877 23.347 1.00 0.00 C \n',
'ATOM 703 O NGP A 120 47.951 9.569 22.211 1.00 0.00 O \n',
'ATOM 704 CB NGP A 120 49.327 10.946 24.963 1.00 0.00 B \n',
'ATOM 705 N NGP A 121 46.708 9.153 24.091 1.00 0.00 N \n',
'ATOM 706 H NGP A 121 46.412 9.402 25.009 1.00 0.00 H \n',
'ATOM 707 CA NGP A 121 46.067 7.887 23.647 1.00 0.00 C \n',
'ATOM 708 C NGP A 121 45.331 8.152 22.319 1.00 0.00 C \n',
'ATOM 709 O NGP A 121 45.466 7.392 21.380 1.00 0.00 O \n',
'ATOM 710 CB NGP A 121 45.136 7.378 24.774 1.00 0.00 B \n',
'ATOM 711 N NGP A 122 44.557 9.246 22.276 1.00 0.00 N \n',
'ATOM 712 H NGP A 122 44.450 9.859 23.034 1.00 0.00 H \n',
'ATOM 713 CA NGP A 122 43.759 9.688 21.096 1.00 0.00 C \n',
'ATOM 714 C NGP A 122 44.664 10.104 19.923 1.00 0.00 C \n',
'ATOM 715 O NGP A 122 44.389 9.771 18.780 1.00 0.00 O \n',
'ATOM 716 CB NGP A 122 42.834 10.839 21.467 1.00 0.00 B \n',
'ATOM 717 N NGP A 123 45.744 10.837 20.246 1.00 0.00 N \n',
'ATOM 718 H NGP A 123 45.968 11.106 21.169 1.00 0.00 H \n',
'ATOM 719 CA NGP A 123 46.747 11.343 19.273 1.00 0.00 C \n',
'ATOM 720 C NGP A 123 47.546 10.214 18.602 1.00 0.00 C \n',
'ATOM 721 O NGP A 123 47.706 10.208 17.398 1.00 0.00 O \n',
'ATOM 722 CB NGP A 123 47.677 12.357 19.929 1.00 0.00 B \n',
'ATOM 723 N NGP A 124 48.038 9.270 19.418 1.00 0.00 N \n',
'ATOM 724 H NGP A 124 47.911 9.276 20.390 1.00 0.00 H \n',
'ATOM 725 CA NGP A 124 48.835 8.094 18.981 1.00 0.00 C \n',
'ATOM 726 C NGP A 124 47.993 7.163 18.102 1.00 0.00 C \n',
'ATOM 727 O NGP A 124 48.469 6.650 17.117 1.00 0.00 O \n',
'ATOM 728 CB NGP A 124 49.404 7.290 20.163 1.00 0.00 B \n',
'ATOM 729 N NGP A 125 46.738 6.967 18.491 1.00 0.00 N \n',
'ATOM 730 H NGP A 125 46.356 7.381 19.287 1.00 0.00 H \n',
'ATOM 731 CA NGP A 125 45.754 6.108 17.790 1.00 0.00 C \n',
'ATOM 732 C NGP A 125 45.521 6.691 16.394 1.00 0.00 C \n',
'ATOM 733 O NGP A 125 45.555 5.964 15.416 1.00 0.00 O \n',
'ATOM 734 CB NGP A 125 44.448 5.924 18.585 1.00 0.00 B \n',
'ATOM 735 N NGP A 126 45.286 8.018 16.338 1.00 0.00 N \n',
'ATOM 736 H NGP A 126 45.260 8.605 17.128 1.00 0.00 H \n',
'ATOM 737 CA NGP A 126 45.034 8.785 15.096 1.00 0.00 C \n',
'ATOM 738 C NGP A 126 46.268 8.730 14.187 1.00 0.00 C \n',
'ATOM 739 O NGP A 126 46.145 8.533 12.993 1.00 0.00 O \n',
'ATOM 740 CB NGP A 126 44.628 10.231 15.413 1.00 0.00 B \n',
'ATOM 741 N NGP A 127 47.451 8.911 14.791 1.00 0.00 N \n',
'ATOM 742 H NGP A 127 47.553 9.071 15.755 1.00 0.00 H \n',
'ATOM 743 CA NGP A 127 48.764 8.897 14.104 1.00 0.00 C \n',
'ATOM 744 C NGP A 127 48.997 7.523 13.467 1.00 0.00 C \n',
'ATOM 745 O NGP A 127 49.372 7.430 12.326 1.00 0.00 O \n',
'ATOM 746 CB NGP A 127 49.924 9.317 15.031 1.00 0.00 B \n',
'ATOM 747 N NGP A 128 48.764 6.470 14.240 1.00 0.00 N \n',
'ATOM 748 H NGP A 128 48.463 6.545 15.161 1.00 0.00 H \n',
'ATOM 749 CA NGP A 128 48.923 5.057 13.825 1.00 0.00 C \n',
'ATOM 750 C NGP A 128 47.915 4.672 12.736 1.00 0.00 C \n',
'ATOM 751 O NGP A 128 48.196 3.858 11.898 1.00 0.00 O \n',
'ATOM 752 CB NGP A 128 48.906 4.066 14.997 1.00 0.00 B \n',
'ATOM 753 N NGP A 129 46.743 5.281 12.778 1.00 0.00 N \n',
'ATOM 754 H NGP A 129 46.518 5.938 13.454 1.00 0.00 H \n',
'ATOM 755 CA NGP A 129 45.628 5.058 11.825 1.00 0.00 C \n',
'ATOM 756 C NGP A 129 46.070 5.652 10.478 1.00 0.00 C \n',
'ATOM 757 O NGP A 129 45.759 5.108 9.428 1.00 0.00 O \n',
'ATOM 758 CB NGP A 129 44.318 5.674 12.294 1.00 0.00 B \n',
'ATOM 759 N NGP A 130 46.801 6.777 10.546 1.00 0.00 N \n',
'ATOM 760 H NGP A 130 47.054 7.216 11.393 1.00 0.00 H \n',
'ATOM 761 CA NGP A 130 47.329 7.515 9.370 1.00 0.00 C \n',
'ATOM 762 C NGP A 130 48.492 6.741 8.733 1.00 0.00 C \n',
'ATOM 763 O NGP A 130 48.598 6.677 7.534 1.00 0.00 O \n',
'ATOM 764 CB NGP A 130 47.746 8.933 9.745 1.00 0.00 B \n',
'ATOM 765 N NGP A 131 49.352 6.163 9.571 1.00 0.00 N \n',
'ATOM 766 H NGP A 131 49.268 6.215 10.538 1.00 0.00 H \n',
'ATOM 767 CA NGP A 131 50.540 5.370 9.168 1.00 0.00 C \n',
'ATOM 768 C NGP A 131 50.009 4.120 8.442 1.00 0.00 C \n',
'ATOM 769 O NGP A 131 50.516 3.751 7.379 1.00 0.00 O \n',
'ATOM 770 CB NGP A 131 51.510 5.016 10.341 1.00 0.00 B \n',
'ATOM 771 N NGP A 132 48.981 3.489 9.050 1.00 0.00 N \n',
'ATOM 772 H NGP A 132 48.574 3.787 9.907 1.00 0.00 H \n',
'ATOM 773 CA NGP A 132 48.315 2.266 8.525 1.00 0.00 C \n',
'ATOM 774 C NGP A 132 47.743 2.405 7.112 1.00 0.00 C \n',
'ATOM 775 O NGP A 132 47.997 1.585 6.278 1.00 0.00 O \n',
'ATOM 776 CB NGP A 132 47.255 1.768 9.501 1.00 0.00 B \n',
'ATOM 777 N NGP A 133 46.972 3.463 6.878 1.00 0.00 N \n',
'ATOM 778 H NGP A 133 46.769 4.124 7.551 1.00 0.00 H \n',
'ATOM 779 CA NGP A 133 46.319 3.787 5.587 1.00 0.00 C \n',
'ATOM 780 C NGP A 133 47.368 4.104 4.500 1.00 0.00 C \n',
'ATOM 781 O NGP A 133 47.180 3.776 3.356 1.00 0.00 O \n',
'ATOM 782 CB NGP A 133 45.161 4.810 5.689 1.00 0.00 B \n',
'ATOM 783 N NGP A 134 48.469 4.747 4.894 1.00 0.00 N \n',
'ATOM 784 H NGP A 134 48.623 5.012 5.817 1.00 0.00 H \n',
'ATOM 785 CA NGP A 134 49.603 5.149 4.010 1.00 0.00 C \n',
'ATOM 786 C NGP A 134 50.173 3.820 3.504 1.00 0.00 C \n',
'ATOM 787 O NGP A 134 50.394 3.645 2.304 1.00 0.00 O \n',
'ATOM 788 CB NGP A 134 50.648 6.081 4.703 1.00 0.00 B \n',
'ATOM 789 N NGP A 135 50.403 2.898 4.454 1.00 0.00 N \n',
'ATOM 790 H NGP A 135 50.227 3.039 5.422 1.00 0.00 H \n',
'ATOM 791 CA NGP A 135 50.948 1.550 4.189 1.00 0.00 C \n',
'ATOM 792 C NGP A 135 49.954 0.587 3.512 1.00 0.00 C \n',
'ATOM 793 O NGP A 135 50.336 -0.409 2.958 1.00 0.00 O \n',
'ATOM 794 CB NGP A 135 51.472 0.956 5.502 1.00 0.00 B \n',
'ATOM 795 N NGP A 136 48.679 0.918 3.577 1.00 0.00 N \n',
'ATOM 796 H NGP A 136 48.373 1.722 4.024 1.00 0.00 H \n',
'ATOM 797 CA NGP A 136 47.557 0.132 2.992 1.00 0.00 C \n',
'ATOM 798 C NGP A 136 46.829 0.921 1.883 1.00 0.00 C \n',
'ATOM 799 O NGP A 136 45.609 1.129 1.948 1.00 0.00 O \n',
'ATOM 800 CB NGP A 136 46.600 -0.496 4.031 1.00 0.00 B \n',
'ATOM 801 N NGP A 137 47.614 1.347 0.874 1.00 0.00 N \n',
'ATOM 802 H NGP A 137 48.600 1.179 0.821 1.00 0.00 H \n',
'ATOM 803 CA NGP A 137 47.120 2.124 -0.297 1.00 0.00 C \n',
'ATOM 804 C NGP A 137 48.076 1.925 -1.488 1.00 0.00 C \n',
'ATOM 805 O NGP A 137 49.193 1.452 -1.298 1.00 0.00 O \n',
'ATOM 806 CB NGP A 137 46.957 3.605 0.037 1.00 0.00 B \n',
'ATOM 807 N NGP A 138 47.603 2.300 -2.712 1.00 0.00 N \n',
'ATOM 808 H NGP A 138 46.704 2.682 -2.865 1.00 0.00 H \n',
'ATOM 809 CA NGP A 138 48.354 2.196 -3.996 1.00 0.00 C \n',
'ATOM 810 C NGP A 138 48.691 0.725 -4.282 1.00 0.00 C \n',
'ATOM 811 O NGP A 138 49.720 0.438 -4.962 1.00 0.00 O \n',
'ATOM 812 CB NGP A 138 49.588 3.129 -4.003 1.00 0.00 B \n',
'ATOM 813 N NGP A 139 47.798 -0.187 -3.744 1.00 0.00 N \n',
'ATOM 814 H NGP A 139 46.970 0.044 -3.196 1.00 0.00 H \n',
'ATOM 815 CA NGP A 139 47.923 -1.659 -3.894 1.00 0.00 C \n',
'ATOM 816 C NGP A 139 48.125 -2.343 -5.252 1.00 0.00 C \n',
'ATOM 817 O NGP A 139 48.873 -3.307 -5.332 1.00 0.00 O \n',
'ATOM 818 CB NGP A 139 46.639 -2.231 -3.293 1.00 0.00 B \n',
'ATOM 819 N NGP A 140 47.440 -1.813 -6.305 1.00 0.00 N \n',
'ATOM 820 H NGP A 140 46.839 -1.035 -6.240 1.00 0.00 H \n',
'ATOM 821 CA NGP A 140 47.486 -2.315 -7.703 1.00 0.00 C \n',
'ATOM 822 O NGP A 140 47.461 -4.729 -7.591 1.00 0.00 O \n',
'ATOM 823 CB NGP A 140 48.899 -2.310 -8.334 1.00 0.00 B \n',
'ATOM 824 CA NGP B 1 37.984 -20.648 23.810 1.00 0.00 C \n',
'ATOM 825 C NGP B 1 46.509 16.833 13.047 1.00 0.00 C \n',
'ATOM 826 O NGP B 1 40.339 -20.763 24.176 1.00 0.00 O \n',
'ATOM 827 CB NGP B 1 38.554 -21.467 22.315 1.00 0.00 B \n',
'ATOM 828 N NGP B 2 45.782 17.349 14.054 1.00 0.00 N \n',
'ATOM 829 H NGP B 2 45.086 16.842 14.552 1.00 0.00 H \n',
'ATOM 830 CA NGP B 2 40.150 -19.977 26.907 1.00 0.00 C \n',
'ATOM 831 C NGP B 2 47.311 18.936 15.237 1.00 0.00 C \n',
'ATOM 832 O NGP B 2 39.737 -22.084 27.977 1.00 0.00 O \n',
'ATOM 833 CB NGP B 2 39.765 -18.970 28.005 1.00 0.00 B \n',
'ATOM 834 N NGP B 3 47.763 20.131 15.361 1.00 0.00 N \n',
'ATOM 835 H NGP B 3 47.257 20.857 15.045 1.00 0.00 H \n',
'ATOM 836 CA NGP B 3 42.502 -22.706 28.233 1.00 0.00 C \n',
'ATOM 837 C NGP B 3 49.221 19.971 17.402 1.00 0.00 C \n',
'ATOM 838 O NGP B 3 42.402 -21.393 30.215 1.00 0.00 O \n',
'ATOM 839 CB NGP B 3 43.977 -22.858 27.803 1.00 0.00 B \n',
'ATOM 840 N IPR B 4 48.088 19.834 18.105 1.00 0.00 N \n',
'ATOM 841 CA IPR B 4 42.296 -23.406 32.050 1.00 0.00 C \n',
'ATOM 842 C IPR B 4 48.388 17.829 19.503 1.00 0.00 C \n',
'ATOM 843 O IPR B 4 43.157 -21.817 33.612 1.00 0.00 O \n',
'ATOM 844 CB IPR B 4 42.355 -24.827 32.616 1.00 0.00 B \n',
'ATOM 845 N NGP B 5 48.009 17.118 18.440 1.00 0.00 N \n',
'ATOM 846 H NGP B 5 47.512 17.498 17.686 1.00 0.00 H \n',
'ATOM 847 CA NGP B 5 45.715 -21.589 32.307 1.00 0.00 C \n',
'ATOM 848 C NGP B 5 49.768 15.460 17.961 1.00 0.00 C \n',
'ATOM 849 O NGP B 5 45.614 -19.269 32.909 1.00 0.00 O \n',
'ATOM 850 CB NGP B 5 46.978 -21.957 31.500 1.00 0.00 B \n',
'ATOM 851 N NGP B 6 50.351 16.360 17.155 1.00 0.00 N \n',
'ATOM 852 H NGP B 6 49.878 17.119 16.758 1.00 0.00 H \n',
'ATOM 853 CA NGP B 6 44.215 -18.512 30.521 1.00 0.00 C \n',
'ATOM 854 C NGP B 6 52.674 16.608 17.964 1.00 0.00 C \n',
'ATOM 855 O NGP B 6 43.078 -16.983 31.940 1.00 0.00 O \n',
'ATOM 856 CB NGP B 6 43.727 -18.501 29.064 1.00 0.00 B \n',
'ATOM 857 N NGP B 7 52.159 17.416 18.910 1.00 0.00 N \n',
'ATOM 858 H NGP B 7 51.264 17.826 18.855 1.00 0.00 H \n',
'ATOM 859 CA NGP B 7 40.962 -18.863 32.589 1.00 0.00 C \n',
'ATOM 860 C NGP B 7 52.855 16.614 21.132 1.00 0.00 C \n',
'ATOM 861 O NGP B 7 40.805 -17.493 34.540 1.00 0.00 O \n',
'ATOM 862 CB NGP B 7 40.117 -20.151 32.675 1.00 0.00 B \n',
'ATOM 863 N NGP B 8 51.699 15.940 21.239 1.00 0.00 N \n',
'ATOM 864 H NGP B 8 50.885 16.172 20.737 1.00 0.00 H \n',
'ATOM 865 CA NGP B 8 42.930 -18.855 35.907 1.00 0.00 C \n',
'ATOM 866 C NGP B 8 52.354 13.552 21.764 1.00 0.00 C \n',
'ATOM 867 O NGP B 8 43.453 -16.788 36.979 1.00 0.00 O \n',
'ATOM 868 CB NGP B 8 43.847 -19.988 36.356 1.00 0.00 B \n',
'ATOM 869 N NGP B 9 52.460 13.251 20.459 1.00 0.00 N \n',
'ATOM 870 H NGP B 9 52.017 13.758 19.750 1.00 0.00 H \n',
'ATOM 871 CA NGP B 9 45.199 -15.909 34.879 1.00 0.00 C \n',
'ATOM 872 C NGP B 9 54.739 12.313 20.242 1.00 0.00 C \n',
'ATOM 873 O NGP B 9 44.531 -13.630 35.170 1.00 0.00 O \n',
'ATOM 874 CB NGP B 9 46.182 -15.966 33.721 1.00 0.00 B \n',
'ATOM 875 N NGP B 10 55.190 13.577 20.196 1.00 0.00 N \n',
'ATOM 876 H NGP B 10 54.626 14.354 19.961 1.00 0.00 H \n',
'ATOM 877 CA NGP B 10 42.043 -14.002 33.769 1.00 0.00 C \n',
'ATOM 878 C NGP B 10 56.926 13.711 21.962 1.00 0.00 C \n',
'ATOM 879 O NGP B 10 41.164 -12.416 35.330 1.00 0.00 O \n',
'ATOM 880 CB NGP B 10 41.101 -14.510 32.639 1.00 0.00 B \n',
'ATOM 881 N NGP B 11 56.020 14.108 22.857 1.00 0.00 N \n',
'ATOM 882 H NGP B 11 55.183 14.548 22.613 1.00 0.00 H \n',
'ATOM 883 CA NGP B 11 40.280 -14.384 37.207 1.00 0.00 C \n',
'ATOM 884 C NGP B 11 55.978 12.480 24.772 1.00 0.00 C \n',
'ATOM 885 O NGP B 11 40.744 -12.950 39.055 1.00 0.00 O \n',
'ATOM 886 CB NGP B 11 39.609 -15.658 37.747 1.00 0.00 B \n',
'ATOM 887 N NGP B 12 55.396 11.665 23.897 1.00 0.00 N \n',
'ATOM 888 H NGP B 12 55.086 11.962 23.018 1.00 0.00 H \n',
'ATOM 889 CA NGP B 12 43.540 -13.611 39.113 1.00 0.00 C \n',
'ATOM 890 C NGP B 12 56.347 9.385 23.692 1.00 0.00 C \n',
'ATOM 891 O NGP B 12 43.673 -11.380 39.958 1.00 0.00 O \n',
'ATOM 892 CB NGP B 12 44.851 -14.351 38.887 1.00 0.00 B \n',
'ATOM 893 N NGP B 13 56.843 9.648 22.489 1.00 0.00 N \n',
'ATOM 894 H NGP B 13 56.477 10.328 21.899 1.00 0.00 H \n',
'ATOM 895 CA NGP B 13 44.129 -10.203 37.377 1.00 0.00 C \n',
'ATOM 896 C NGP B 13 59.354 9.531 22.317 1.00 0.00 C \n',
'ATOM 897 O NGP B 13 42.949 -8.286 38.164 1.00 0.00 O \n',
'ATOM 898 CB NGP B 13 44.584 -10.042 35.915 1.00 0.00 B \n',
'ATOM 899 N NGP B 14 59.295 10.595 23.110 1.00 0.00 N \n',
'ATOM 900 H NGP B 14 58.451 11.006 23.407 1.00 0.00 H \n',
'ATOM 901 CA NGP B 14 40.367 -9.308 37.497 1.00 0.00 C \n',
'ATOM 902 C NGP B 14 61.001 10.539 24.862 1.00 0.00 C \n',
'ATOM 903 O NGP B 14 39.306 -8.097 39.265 1.00 0.00 O \n',
'ATOM 904 CB NGP B 14 39.231 -10.047 36.773 1.00 0.00 B \n',
'ATOM 905 N IGL B 15 60.063 10.009 25.668 1.00 0.00 N \n',
'ATOM 906 H IGL B 15 59.091 10.086 25.514 1.00 0.00 H \n',
'ATOM 907 CA IGL B 15 40.299 -9.812 41.303 1.00 0.00 C \n',
'ATOM 908 C IGL B 15 60.740 7.811 26.488 1.00 0.00 C \n',
'ATOM 909 O IGL B 15 40.614 -8.162 43.006 1.00 0.00 O \n',
'ATOM 910 N NGP B 16 60.406 7.443 25.242 1.00 0.00 N \n',
'ATOM 911 H NGP B 16 59.938 8.031 24.604 1.00 0.00 H \n',
'ATOM 912 CA NGP B 16 42.880 -6.986 41.672 1.00 0.00 C \n',
'ATOM 913 C NGP B 16 62.197 6.083 24.399 1.00 0.00 C \n',
'ATOM 914 O NGP B 16 43.004 -4.613 41.281 1.00 0.00 O \n',
'ATOM 915 CB NGP B 16 44.367 -7.267 41.369 1.00 0.00 B \n',
'ATOM 916 N NGP B 17 62.645 6.917 23.456 1.00 0.00 N \n',
'ATOM 917 H NGP B 17 62.066 7.523 22.941 1.00 0.00 H \n',
'ATOM 918 CA NGP B 17 40.854 -4.601 39.378 1.00 0.00 C \n',
'ATOM 919 C NGP B 17 64.718 5.743 22.623 1.00 0.00 C \n',
'ATOM 920 O NGP B 17 39.178 -4.107 41.013 1.00 0.00 O \n',
'ATOM 921 CB NGP B 17 40.047 -5.084 38.131 1.00 0.00 B \n',
'ATOM 922 N NGP B 18 65.645 5.262 23.458 1.00 0.00 N \n',
'ATOM 923 H NGP B 18 65.907 5.698 24.304 1.00 0.00 H \n',
'ATOM 924 CA NGP B 18 39.625 -1.289 40.898 1.00 0.00 C \n',
'ATOM 925 C NGP B 18 65.554 2.742 23.391 1.00 0.00 C \n',
'ATOM 926 O NGP B 18 38.076 -0.385 39.280 1.00 0.00 O \n',
'ATOM 927 CB NGP B 18 40.429 0.024 40.876 1.00 0.00 B \n',
'ATOM 928 N NGP B 19 64.472 2.849 24.160 1.00 0.00 N \n',
'ATOM 929 H NGP B 19 64.213 3.682 24.609 1.00 0.00 H \n',
'ATOM 930 CA NGP B 19 35.836 -1.862 40.410 1.00 0.00 C \n',
'ATOM 931 C NGP B 19 62.659 1.340 23.227 1.00 0.00 C \n',
'ATOM 932 O NGP B 19 34.425 -0.202 39.368 1.00 0.00 O \n',
'ATOM 933 CB NGP B 19 35.016 -2.798 41.359 1.00 0.00 B \n',
'ATOM 934 N NGP B 20 62.782 2.109 22.126 1.00 0.00 N \n',
'ATOM 935 H NGP B 20 63.379 2.890 22.073 1.00 0.00 H \n',
'ATOM 936 CA NGP B 20 35.152 1.858 41.228 1.00 0.00 C \n',
'ATOM 937 C NGP B 20 62.116 0.457 20.351 1.00 0.00 C \n',
'ATOM 938 O NGP B 20 35.014 3.809 39.864 1.00 0.00 O \n',
'ATOM 939 CB NGP B 20 35.432 2.457 42.620 1.00 0.00 B \n',
'ATOM 940 N NGP B 21 63.339 -0.055 20.243 1.00 0.00 N \n',
'ATOM 941 H NGP B 21 64.159 0.441 20.459 1.00 0.00 H \n',
'ATOM 942 CA NGP B 21 37.491 3.495 38.626 1.00 0.00 C \n',
'ATOM 943 C NGP B 21 63.009 -2.497 20.677 1.00 0.00 C \n',
'ATOM 944 O NGP B 21 37.541 3.738 36.250 1.00 0.00 O \n',
'ATOM 945 CB NGP B 21 38.806 4.066 39.196 1.00 0.00 B \n',
'ATOM 946 N NGP B 22 62.882 -2.173 21.974 1.00 0.00 N \n',
'ATOM 947 H NGP B 22 63.162 -1.309 22.361 1.00 0.00 H \n',
'ATOM 948 CA NGP B 22 38.639 1.100 35.772 1.00 0.00 C \n',
'ATOM 949 C NGP B 22 60.768 -3.025 22.964 1.00 0.00 C \n',
'ATOM 950 O NGP B 22 37.863 1.686 33.574 1.00 0.00 O \n',
'ATOM 951 CB NGP B 22 39.091 -0.378 35.971 1.00 0.00 B \n',
'ATOM 952 N IGL B 23 60.210 -1.821 22.804 1.00 0.00 N \n',
'ATOM 953 H IGL B 23 60.732 -0.993 22.716 1.00 0.00 H \n',
'ATOM 954 CA IGL B 23 35.132 1.099 34.160 1.00 0.00 C \n',
'ATOM 955 C IGL B 23 58.110 -2.129 21.468 1.00 0.00 C \n',
'ATOM 956 O IGL B 23 34.786 2.657 32.381 1.00 0.00 O \n',
'ATOM 957 N IGL B 24 58.772 -1.877 20.337 1.00 0.00 N \n',
'ATOM 958 H IGL B 24 59.615 -1.364 20.293 1.00 0.00 H \n',
'ATOM 959 CA IGL B 24 34.843 4.904 34.129 1.00 0.00 C \n',
'ATOM 960 C IGL B 24 58.247 -3.849 18.919 1.00 0.00 C \n',
'ATOM 961 O IGL B 24 35.778 6.221 32.370 1.00 0.00 O \n',
'ATOM 962 N NGP B 25 59.263 -4.523 19.490 1.00 0.00 N \n',
'ATOM 963 H NGP B 25 60.033 -4.096 19.941 1.00 0.00 H \n',
'ATOM 964 CA NGP B 25 38.455 5.210 32.838 1.00 0.00 C \n',
'ATOM 965 C NGP B 25 58.278 -6.599 20.413 1.00 0.00 C \n',
'ATOM 966 O NGP B 25 38.666 5.395 30.459 1.00 0.00 O \n',
'ATOM 967 CB NGP B 25 39.654 4.556 33.550 1.00 0.00 B \n',
'ATOM 968 N NGP B 26 57.939 -5.884 21.494 1.00 0.00 N \n',
'ATOM 969 H NGP B 26 58.351 -5.022 21.729 1.00 0.00 H \n',
'ATOM 970 CA NGP B 26 37.588 2.766 29.958 1.00 0.00 C \n',
'ATOM 971 C NGP B 26 55.536 -6.208 21.804 1.00 0.00 C \n',
'ATOM 972 O NGP B 26 36.647 3.619 27.930 1.00 0.00 O \n',
'ATOM 973 CB NGP B 26 37.263 1.296 30.178 1.00 0.00 B \n',
'ATOM 974 N NGP B 27 55.329 -5.157 21.009 1.00 0.00 N \n',
'ATOM 975 H NGP B 27 55.996 -4.461 20.852 1.00 0.00 H \n',
'ATOM 976 CA NGP B 27 34.260 4.503 29.107 1.00 0.00 C \n',
'ATOM 977 C NGP B 27 53.828 -6.053 19.282 1.00 0.00 C \n',
'ATOM 978 O NGP B 27 34.338 6.372 27.617 1.00 0.00 O \n',
'ATOM 979 CB NGP B 27 32.961 4.484 29.941 1.00 0.00 B \n',
'ATOM 980 N IGL B 28 54.906 -6.544 18.660 1.00 0.00 N \n',
'ATOM 981 H IGL B 28 55.813 -6.198 18.803 1.00 0.00 H \n',
'ATOM 982 CA IGL B 28 35.965 7.930 29.354 1.00 0.00 C \n',
'ATOM 983 C IGL B 28 54.524 -8.941 18.440 1.00 0.00 C \n',
'ATOM 984 O IGL B 28 36.762 8.833 27.294 1.00 0.00 O \n',
'ATOM 985 N NGP B 29 55.233 -9.181 19.572 1.00 0.00 N \n',
'ATOM 986 H NGP B 29 55.947 -8.592 19.917 1.00 0.00 H \n',
'ATOM 987 CA NGP B 29 38.873 6.941 27.069 1.00 0.00 C \n',
'ATOM 988 C NGP B 29 53.575 -10.418 20.900 1.00 0.00 C \n',
'ATOM 989 O NGP B 29 38.645 7.253 24.723 1.00 0.00 O \n',
'ATOM 990 CB NGP B 29 39.980 5.941 27.417 1.00 0.00 B \n',
'ATOM 991 N NGP B 30 53.029 -9.258 21.283 1.00 0.00 N \n',
'ATOM 992 H NGP B 30 53.517 -8.404 21.290 1.00 0.00 H \n',
'ATOM 993 CA NGP B 30 36.434 5.450 24.457 1.00 0.00 C \n',
'ATOM 994 C NGP B 30 50.657 -9.438 20.612 1.00 0.00 C \n',
'ATOM 995 O NGP B 30 35.972 6.965 22.661 1.00 0.00 O \n',
'ATOM 996 CB NGP B 30 35.307 4.431 24.754 1.00 0.00 B \n',
'ATOM 997 N NGP B 31 51.006 -9.027 19.399 1.00 0.00 N \n',
'ATOM 998 H NGP B 31 51.827 -8.534 19.217 1.00 0.00 H \n',
'ATOM 999 CA NGP B 31 34.622 8.864 24.359 1.00 0.00 C \n',
'ATOM 1000 C NGP B 31 50.176 -10.745 17.785 1.00 0.00 C \n',
...]
In [26]:
In [27]:
chains
Out[27]:
[<Chain 0>, <Chain 1>, <Chain 2>, <Chain 3>]
In [5]:
res_list = list(structure.get_residues())
In [7]:
res = res_list[0]
In [20]:
r_n_cb = 2.459108
r_c_cb = 2.519591
r_n_c = 2.466597
for i, res in enumerate(res_list):
try:
n = res["N"]
cb = res["CB"]
r1 = n - cb
c = res["C"]
r2 = c - cb
r3 = n - c
print(i, res, r1, r2, r3)
except:
pass
1 <Residue NGP het= resseq=2 icode= > 2.464203 2.536741 2.5011792
2 <Residue IPR het= resseq=3 icode= > 2.4798255 2.5461843 2.5133736
3 <Residue NGP het= resseq=4 icode= > 2.4788337 2.5144036 2.4626057
4 <Residue NGP het= resseq=5 icode= > 2.5137649 2.5364444 2.4642434
5 <Residue NGP het= resseq=6 icode= > 2.4993112 2.5297737 2.4723077
6 <Residue NGP het= resseq=7 icode= > 2.4812646 2.5677078 2.4627025
7 <Residue NGP het= resseq=8 icode= > 2.4888206 2.5228732 2.5312428
8 <Residue NGP het= resseq=9 icode= > 2.529781 2.6105022 2.4740193
9 <Residue NGP het= resseq=10 icode= > 2.483051 2.537805 2.4800022
10 <Residue NGP het= resseq=11 icode= > 2.4788396 2.5125194 2.5138357
11 <Residue NGP het= resseq=12 icode= > 2.4890406 2.5051122 2.4788756
12 <Residue NGP het= resseq=13 icode= > 2.4977963 2.547808 2.5196037
14 <Residue NGP het= resseq=15 icode= > 2.4997554 2.527817 2.441708
15 <Residue NGP het= resseq=16 icode= > 2.5412695 2.6034033 2.4016516
17 <Residue NGP het= resseq=18 icode= > 2.4587717 2.5135138 2.5225322
18 <Residue NGP het= resseq=19 icode= > 2.5002494 2.5200458 2.5366392
19 <Residue NGP het= resseq=20 icode= > 2.482978 2.5250788 2.514614
21 <Residue NGP het= resseq=22 icode= > 2.4738173 2.535797 2.4849534
22 <Residue NGP het= resseq=23 icode= > 2.522052 2.5491192 2.5079384
24 <Residue NGP het= resseq=25 icode= > 2.4573433 2.5052195 2.476274
25 <Residue NGP het= resseq=26 icode= > 2.5026848 2.5376463 2.4444807
26 <Residue NGP het= resseq=27 icode= > 2.4806972 2.534442 2.457305
27 <Residue NGP het= resseq=28 icode= > 2.5281663 2.5344872 2.4371974
28 <Residue NGP het= resseq=29 icode= > 2.4800284 2.5855925 2.4581943
29 <Residue NGP het= resseq=30 icode= > 2.503089 2.5400777 2.4716425
30 <Residue NGP het= resseq=31 icode= > 2.500469 2.5536242 2.4990842
31 <Residue NGP het= resseq=32 icode= > 2.5597947 2.5278742 2.5258524
32 <Residue NGP het= resseq=33 icode= > 2.527596 2.5247393 2.543645
33 <Residue NGP het= resseq=34 icode= > 2.5106187 2.4918919 2.5061264
34 <Residue NGP het= resseq=35 icode= > 2.4710658 2.5733361 2.4437776
35 <Residue IPR het= resseq=36 icode= > 2.4416447 2.5304446 2.5982647
36 <Residue NGP het= resseq=37 icode= > 2.5359542 2.5446866 2.4993591
37 <Residue NGP het= resseq=38 icode= > 2.5004222 2.5512617 2.5144632
38 <Residue NGP het= resseq=39 icode= > 2.4787629 2.5268645 2.5258334
39 <Residue NGP het= resseq=40 icode= > 2.513159 2.5582154 2.5199463
40 <Residue NGP het= resseq=41 icode= > 2.5073583 2.5168135 2.4700983
41 <Residue NGP het= resseq=42 icode= > 2.4868724 2.5114152 2.5820947
42 <Residue IPR het= resseq=43 icode= > 2.511356 2.5539112 2.4738545
43 <Residue NGP het= resseq=44 icode= > 2.4543304 2.5419726 2.4911854
44 <Residue NGP het= resseq=45 icode= > 2.472923 2.47793 2.4654946
45 <Residue NGP het= resseq=46 icode= > 2.5350678 2.569634 2.359739
46 <Residue NGP het= resseq=47 icode= > 2.4327192 2.5285616 2.6076412
47 <Residue NGP het= resseq=48 icode= > 2.5017827 2.5024564 2.432358
48 <Residue NGP het= resseq=49 icode= > 2.5273497 2.535534 2.4502137
50 <Residue NGP het= resseq=51 icode= > 2.4515297 2.5051801 2.472367
51 <Residue NGP het= resseq=52 icode= > 2.466314 2.5036218 2.4284334
52 <Residue NGP het= resseq=53 icode= > 2.4654934 2.5230737 2.4792936
53 <Residue NGP het= resseq=54 icode= > 2.547678 2.5935183 2.482119
54 <Residue NGP het= resseq=55 icode= > 2.53141 2.5528944 2.455777
56 <Residue NGP het= resseq=57 icode= > 2.4749753 2.5278668 2.4456198
58 <Residue NGP het= resseq=59 icode= > 2.4729896 2.5657089 2.4388568
59 <Residue NGP het= resseq=60 icode= > 2.5207703 2.5555923 2.4769847
60 <Residue NGP het= resseq=61 icode= > 2.5456247 2.5998461 2.4530935
61 <Residue NGP het= resseq=62 icode= > 2.4778986 2.506358 2.5249166
62 <Residue NGP het= resseq=63 icode= > 2.56045 2.5701985 2.4671745
63 <Residue NGP het= resseq=64 icode= > 2.4965522 2.5064573 2.380599
64 <Residue NGP het= resseq=65 icode= > 2.4914217 2.5405962 2.4040082
65 <Residue NGP het= resseq=66 icode= > 2.5210395 2.5486443 2.4378169
66 <Residue NGP het= resseq=67 icode= > 2.4856782 2.536443 2.4527795
67 <Residue NGP het= resseq=68 icode= > 2.4824688 2.5167716 2.5029438
68 <Residue NGP het= resseq=69 icode= > 2.5615027 2.5803328 2.4494617
69 <Residue NGP het= resseq=70 icode= > 2.4713113 2.508455 2.5109065
70 <Residue NGP het= resseq=71 icode= > 2.4904604 2.5262651 2.5395467
71 <Residue NGP het= resseq=72 icode= > 2.5368724 2.6218848 2.5108817
72 <Residue NGP het= resseq=73 icode= > 2.516608 2.5282183 2.5239444
73 <Residue NGP het= resseq=74 icode= > 2.4842381 2.5621502 2.5169072
74 <Residue NGP het= resseq=75 icode= > 2.493385 2.5290792 2.6206415
75 <Residue IPR het= resseq=76 icode= > 2.50134 2.5421534 2.5675967
76 <Residue NGP het= resseq=77 icode= > 2.5279624 2.5187006 2.5356224
77 <Residue NGP het= resseq=78 icode= > 2.4832265 2.5036213 2.505314
78 <Residue NGP het= resseq=79 icode= > 2.5385761 2.562105 2.4973679
79 <Residue NGP het= resseq=80 icode= > 2.4787996 2.5108528 2.515746
80 <Residue NGP het= resseq=81 icode= > 2.468944 2.5117302 2.4611695
81 <Residue NGP het= resseq=82 icode= > 2.5118642 2.5484064 2.460625
82 <Residue NGP het= resseq=83 icode= > 2.478219 2.5237863 2.5298178
83 <Residue NGP het= resseq=84 icode= > 2.488037 2.5203013 2.4822204
84 <Residue NGP het= resseq=85 icode= > 2.469458 2.5236206 2.512821
85 <Residue NGP het= resseq=86 icode= > 2.4595816 2.4876728 2.5825279
86 <Residue NGP het= resseq=87 icode= > 2.4859846 2.496383 2.58354
87 <Residue NGP het= resseq=88 icode= > 2.502546 2.5427206 2.5987284
88 <Residue NGP het= resseq=89 icode= > 2.5579193 2.521149 2.581782
89 <Residue NGP het= resseq=90 icode= > 2.5290263 2.5227928 2.525692
90 <Residue NGP het= resseq=91 icode= > 2.4908576 2.5715883 2.487394
91 <Residue NGP het= resseq=92 icode= > 2.481987 2.5882912 2.529169
92 <Residue NGP het= resseq=93 icode= > 2.483964 2.5254133 2.454621
93 <Residue IPR het= resseq=94 icode= > 2.4840593 2.5513673 2.496009
94 <Residue NGP het= resseq=95 icode= > 2.5172298 2.582236 2.4096992
95 <Residue NGP het= resseq=96 icode= > 2.4891143 2.5051618 2.485596
96 <Residue NGP het= resseq=97 icode= > 2.511246 2.5268738 2.4440417
97 <Residue NGP het= resseq=98 icode= > 2.4875438 2.5328689 2.4051423
98 <Residue NGP het= resseq=99 icode= > 2.5196502 2.5418777 2.4840312
99 <Residue NGP het= resseq=100 icode= > 2.5514522 2.5246418 2.463631
100 <Residue NGP het= resseq=101 icode= > 2.4833112 2.5330544 2.421654
101 <Residue NGP het= resseq=102 icode= > 2.5023706 2.5504098 2.4615421
102 <Residue NGP het= resseq=103 icode= > 2.4922595 2.5406315 2.4822085
103 <Residue NGP het= resseq=104 icode= > 2.4874563 2.5357778 2.4353366
104 <Residue NGP het= resseq=105 icode= > 2.5112004 2.5255287 2.4939759
105 <Residue NGP het= resseq=106 icode= > 2.543519 2.6001174 2.4440541
106 <Residue NGP het= resseq=107 icode= > 2.5126796 2.5656748 2.465986
107 <Residue NGP het= resseq=108 icode= > 2.5028021 2.5297732 2.5048132
108 <Residue NGP het= resseq=109 icode= > 2.484501 2.5067878 2.466412
109 <Residue NGP het= resseq=110 icode= > 2.4750202 2.4881697 2.5411363
110 <Residue NGP het= resseq=111 icode= > 2.4695926 2.5332475 2.5603452
111 <Residue NGP het= resseq=112 icode= > 2.5199428 2.525749 2.5166192
112 <Residue IPR het= resseq=113 icode= > 2.457224 2.555342 2.5368323
113 <Residue NGP het= resseq=114 icode= > 2.472095 2.5048268 2.5053072
114 <Residue NGP het= resseq=115 icode= > 2.5086942 2.5291378 2.5236127
115 <Residue NGP het= resseq=116 icode= > 2.5196106 2.5552082 2.4397943
116 <Residue NGP het= resseq=117 icode= > 2.4909074 2.560768 2.3669546
117 <Residue IPR het= resseq=118 icode= > 2.4769113 2.5597508 2.5083113
118 <Residue NGP het= resseq=119 icode= > 2.488584 2.5199666 2.4800613
119 <Residue NGP het= resseq=120 icode= > 2.537738 2.6075344 2.4240413
120 <Residue NGP het= resseq=121 icode= > 2.467447 2.581497 2.457256
121 <Residue NGP het= resseq=122 icode= > 2.4821072 2.5046084 2.5068338
122 <Residue NGP het= resseq=123 icode= > 2.4793897 2.5239937 2.5175543
123 <Residue NGP het= resseq=124 icode= > 2.5182111 2.5009544 2.484619
124 <Residue NGP het= resseq=125 icode= > 2.518089 2.557361 2.4402196
125 <Residue NGP het= resseq=126 icode= > 2.4871588 2.538836 2.4694269
126 <Residue NGP het= resseq=127 icode= > 2.5175707 2.554185 2.4636645
127 <Residue NGP het= resseq=128 icode= > 2.5243669 2.5419345 2.4931142
128 <Residue NGP het= resseq=129 icode= > 2.5038621 2.523458 2.424989
129 <Residue NGP het= resseq=130 icode= > 2.4865558 2.5269597 2.479466
130 <Residue NGP het= resseq=131 icode= > 2.5623155 2.5810876 2.4248993
131 <Residue NGP het= resseq=132 icode= > 2.4787722 2.5201657 2.5423498
132 <Residue NGP het= resseq=133 icode= > 2.5510492 2.6044211 2.49451
133 <Residue NGP het= resseq=134 icode= > 2.562043 2.6029494 2.3864286
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141 <Residue NGP het= resseq=2 icode= > 39.368828 40.70416 2.5011792
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143 <Residue IPR het= resseq=4 icode= > 47.30794 45.032013 2.4626057
144 <Residue NGP het= resseq=5 icode= > 41.212646 39.88885 2.4642434
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146 <Residue NGP het= resseq=7 icode= > 41.78235 40.58525 2.4627025
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148 <Residue NGP het= resseq=9 icode= > 32.69445 32.47472 2.4740193
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173 <Residue NGP het= resseq=34 icode= > 22.42212 21.132385 2.5061264
174 <Residue IPR het= resseq=35 icode= > 27.077208 28.39685 2.4437776
175 <Residue NGP het= resseq=36 icode= > 28.29476 29.737946 2.5982647
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183 <Residue NGP het= resseq=44 icode= > 48.864365 49.470974 2.4911854
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189 <Residue IPR het= resseq=50 icode= > 36.751507 38.24782 2.4361143
190 <Residue NGP het= resseq=51 icode= > 40.98836 41.22627 2.472367
191 <Residue NGP het= resseq=52 icode= > 45.34613 44.713924 2.4284334
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193 <Residue NGP het= resseq=54 icode= > 36.956467 34.758022 2.482119
195 <Residue NGP het= resseq=56 icode= > 42.412395 42.16196 2.470888
196 <Residue IPR het= resseq=57 icode= > 45.755642 43.742928 2.4456198
197 <Residue NGP het= resseq=58 icode= > 42.698032 41.53423 2.4194736
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199 <Residue NGP het= resseq=60 icode= > 39.52021 38.84055 2.4769847
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203 <Residue NGP het= resseq=64 icode= > 40.091793 39.100002 2.380599
204 <Residue NGP het= resseq=65 icode= > 39.153744 38.51078 2.4040082
205 <Residue NGP het= resseq=66 icode= > 34.329475 36.035316 2.4378169
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211 <Residue NGP het= resseq=72 icode= > 43.79291 43.317917 2.5108817
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214 <Residue NGP het= resseq=75 icode= > 47.29422 46.794895 2.6206415
215 <Residue NGP het= resseq=76 icode= > 47.092556 48.53229 2.5675967
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217 <Residue NGP het= resseq=78 icode= > 49.28978 48.02513 2.505314
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223 <Residue NGP het= resseq=84 icode= > 41.066223 41.434814 2.4822204
224 <Residue NGP het= resseq=85 icode= > 45.7303 44.023415 2.512821
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228 <Residue NGP het= resseq=89 icode= > 44.853504 44.15608 2.581782
229 <Residue NGP het= resseq=90 icode= > 42.98934 40.686764 2.525692
230 <Residue NGP het= resseq=91 icode= > 35.372322 32.986374 2.487394
231 <Residue NGP het= resseq=92 icode= > 32.386223 29.946836 2.529169
232 <Residue NGP het= resseq=93 icode= > 33.904682 32.13966 2.454621
233 <Residue NGP het= resseq=94 icode= > 33.052837 31.43543 2.496009
234 <Residue NGP het= resseq=95 icode= > 26.85807 26.577286 2.4096992
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237 <Residue NGP het= resseq=98 icode= > 18.07178 17.601984 2.4051423
238 <Residue IPR het= resseq=99 icode= > 17.195354 18.917442 2.4840312
239 <Residue NGP het= resseq=100 icode= > 15.994319 17.150558 2.463631
240 <Residue NGP het= resseq=101 icode= > 18.175604 17.065054 2.421654
241 <Residue NGP het= resseq=102 icode= > 16.577127 16.637749 2.4615421
242 <Residue NGP het= resseq=103 icode= > 13.005708 15.364 2.4822085
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247 <Residue NGP het= resseq=108 icode= > 13.720309 13.394229 2.5048132
248 <Residue NGP het= resseq=109 icode= > 13.7781725 13.396868 2.466412
249 <Residue NGP het= resseq=110 icode= > 10.495272 12.599015 2.5411363
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251 <Residue NGP het= resseq=112 icode= > 13.428486 12.394681 2.5166192
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253 <Residue NGP het= resseq=114 icode= > 11.367625 12.88228 2.5053072
254 <Residue NGP het= resseq=115 icode= > 8.95461 8.7415695 2.5236127
255 <Residue NGP het= resseq=116 icode= > 12.250156 11.469783 2.4397943
256 <Residue NGP het= resseq=117 icode= > 15.72047 16.805593 2.3669546
258 <Residue NGP het= resseq=119 icode= > 22.022257 22.330206 2.4800613
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260 <Residue NGP het= resseq=121 icode= > 17.234518 17.487946 2.457256
261 <Residue NGP het= resseq=122 icode= > 23.365196 25.004559 2.5068338
262 <Residue IPR het= resseq=123 icode= > 23.342382 22.733627 2.5175543
263 <Residue IPR het= resseq=124 icode= > 26.12665 24.658468 2.484619
264 <Residue NGP het= resseq=125 icode= > 22.445293 23.562536 2.4402196
265 <Residue NGP het= resseq=126 icode= > 19.679598 21.354021 2.4694269
266 <Residue NGP het= resseq=127 icode= > 24.66879 24.052181 2.4636645
267 <Residue NGP het= resseq=128 icode= > 26.064203 25.382702 2.4931142
268 <Residue NGP het= resseq=129 icode= > 22.144737 23.945148 2.424989
269 <Residue NGP het= resseq=130 icode= > 21.634634 23.06642 2.479466
270 <Residue NGP het= resseq=131 icode= > 27.582449 26.94214 2.4248993
271 <Residue NGP het= resseq=132 icode= > 27.060143 27.382963 2.5423498
272 <Residue NGP het= resseq=133 icode= > 23.215876 25.553314 2.49451
273 <Residue NGP het= resseq=134 icode= > 25.268835 26.418049 2.3864286
275 <Residue NGP het= resseq=136 icode= > 29.612875 29.969955 2.5084164
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277 <Residue NGP het= resseq=138 icode= > 31.071102 32.121624 2.4757366
278 <Residue NGP het= resseq=139 icode= > 35.901638 36.60984 2.651288
279 <Residue NGP het= resseq=140 icode= > 35.86434 29.345875 8.524448
280 <Residue NGP het= resseq=141 icode= > 15.7390995 18.937937 11.837335
281 <Residue NGP het= resseq=142 icode= > 18.4542 20.796318 2.5008085
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286 <Residue NGP het= resseq=2 icode= > 24.405718 26.12776 2.5011792
287 <Residue IPR het= resseq=3 icode= > 27.549501 29.399698 2.5133736
288 <Residue NGP het= resseq=4 icode= > 33.276344 33.78487 2.4626057
289 <Residue NGP het= resseq=5 icode= > 28.834782 28.172033 2.4642434
290 <Residue NGP het= resseq=6 icode= > 27.74394 29.1649 2.4723077
291 <Residue NGP het= resseq=7 icode= > 35.33374 37.4612 2.4627025
292 <Residue NGP het= resseq=8 icode= > 36.885754 37.032047 2.5312428
293 <Residue NGP het= resseq=9 icode= > 32.918465 33.697517 2.4740193
294 <Residue NGP het= resseq=10 icode= > 36.842674 39.193207 2.4800022
295 <Residue NGP het= resseq=11 icode= > 43.59609 45.194782 2.5138357
296 <Residue NGP het= resseq=12 icode= > 42.448284 42.636463 2.4788756
297 <Residue NGP het= resseq=13 icode= > 41.104572 42.508266 2.5196037
299 <Residue NGP het= resseq=15 icode= > 52.23958 53.377377 2.441708
300 <Residue NGP het= resseq=16 icode= > 50.236053 50.94816 2.4016516
302 <Residue NGP het= resseq=18 icode= > 58.652176 59.16717 2.5225322
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304 <Residue NGP het= resseq=20 icode= > 50.108147 48.98114 2.514614
306 <Residue NGP het= resseq=22 icode= > 56.428093 55.631172 2.4849534
307 <Residue NGP het= resseq=23 icode= > 50.025246 47.728535 2.5079384
309 <Residue NGP het= resseq=25 icode= > 50.587215 51.007607 2.476274
310 <Residue NGP het= resseq=26 icode= > 49.748978 48.177628 2.4444807
311 <Residue NGP het= resseq=27 icode= > 42.170723 40.349037 2.457305
312 <Residue NGP het= resseq=28 icode= > 42.879326 43.492115 2.4371974
313 <Residue NGP het= resseq=29 icode= > 47.301575 47.03773 2.4581943
314 <Residue NGP het= resseq=30 icode= > 42.4146 40.27303 2.4716425
315 <Residue NGP het= resseq=31 icode= > 36.494877 35.854187 2.4990842
316 <Residue NGP het= resseq=32 icode= > 40.975056 41.765034 2.5258524
317 <Residue NGP het= resseq=33 icode= > 42.580647 41.539104 2.543645
318 <Residue NGP het= resseq=34 icode= > 35.901543 33.508366 2.5061264
319 <Residue NGP het= resseq=35 icode= > 30.700298 30.766039 2.4437776
320 <Residue IPR het= resseq=36 icode= > 35.471012 36.252975 2.5982647
321 <Residue NGP het= resseq=37 icode= > 31.347975 31.58063 2.4993591
322 <Residue NGP het= resseq=38 icode= > 32.746967 34.507393 2.5144632
323 <Residue NGP het= resseq=39 icode= > 40.46177 42.382317 2.5258334
324 <Residue NGP het= resseq=40 icode= > 39.904327 40.679306 2.5199463
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326 <Residue NGP het= resseq=42 icode= > 45.602444 48.08049 2.5820947
327 <Residue IPR het= resseq=43 icode= > 51.239983 53.694138 2.4738545
328 <Residue NGP het= resseq=44 icode= > 57.500183 58.81658 2.4911854
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330 <Residue NGP het= resseq=46 icode= > 60.80229 60.48179 2.359739
331 <Residue NGP het= resseq=47 icode= > 53.59936 53.16279 2.6076412
332 <Residue NGP het= resseq=48 icode= > 59.357338 60.369778 2.432358
333 <Residue NGP het= resseq=49 icode= > 60.37716 62.150143 2.4502137
335 <Residue NGP het= resseq=51 icode= > 62.86472 62.778587 2.472367
336 <Residue NGP het= resseq=52 icode= > 66.18963 64.99352 2.4284334
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344 <Residue NGP het= resseq=60 icode= > 46.74838 44.40366 2.4769847
345 <Residue NGP het= resseq=61 icode= > 40.606735 39.085682 2.4530935
346 <Residue NGP het= resseq=62 icode= > 42.61592 42.67311 2.5249166
347 <Residue NGP het= resseq=63 icode= > 43.231663 41.796047 2.4671745
348 <Residue NGP het= resseq=64 icode= > 36.399307 34.053806 2.380599
349 <Residue NGP het= resseq=65 icode= > 34.215286 33.87131 2.4040082
350 <Residue NGP het= resseq=66 icode= > 37.830143 37.423096 2.4378169
351 <Residue NGP het= resseq=67 icode= > 33.6839 31.470772 2.4527795
352 <Residue NGP het= resseq=68 icode= > 27.458704 25.833838 2.5029438
353 <Residue NGP het= resseq=69 icode= > 29.686375 29.83163 2.4494617
354 <Residue NGP het= resseq=70 icode= > 30.638332 29.004742 2.5109065
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356 <Residue NGP het= resseq=72 icode= > 20.910442 18.873701 2.5108817
357 <Residue NGP het= resseq=73 icode= > 15.453708 13.020116 2.5239444
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359 <Residue NGP het= resseq=75 icode= > 14.392761 15.146587 2.6206415
360 <Residue IPR het= resseq=76 icode= > 13.513085 15.447026 2.5675967
361 <Residue NGP het= resseq=77 icode= > 18.157537 20.24808 2.5356224
362 <Residue NGP het= resseq=78 icode= > 22.38485 24.493818 2.505314
363 <Residue NGP het= resseq=79 icode= > 24.185291 24.766111 2.4973679
364 <Residue NGP het= resseq=80 icode= > 26.254902 28.075584 2.515746
365 <Residue NGP het= resseq=81 icode= > 33.68654 34.96634 2.4611695
366 <Residue NGP het= resseq=82 icode= > 31.855274 30.759232 2.460625
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374 <Residue NGP het= resseq=90 icode= > 38.26014 36.841278 2.525692
375 <Residue NGP het= resseq=91 icode= > 34.363472 32.585938 2.487394
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378 <Residue IPR het= resseq=94 icode= > 15.708472 14.1958685 2.496009
379 <Residue NGP het= resseq=95 icode= > 15.130765 15.930347 2.4096992
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403 <Residue NGP het= resseq=119 icode= > 41.533733 39.899384 2.4800613
404 <Residue NGP het= resseq=120 icode= > 40.016052 38.597267 2.4240413
405 <Residue NGP het= resseq=121 icode= > 36.61903 34.313835 2.457256
406 <Residue NGP het= resseq=122 icode= > 31.63769 29.722559 2.5068338
407 <Residue NGP het= resseq=123 icode= > 30.23702 28.965588 2.5175543
408 <Residue NGP het= resseq=124 icode= > 30.254944 28.850792 2.484619
409 <Residue NGP het= resseq=125 icode= > 24.940722 22.51745 2.4402196
410 <Residue NGP het= resseq=126 icode= > 20.570663 18.920109 2.4694269
411 <Residue NGP het= resseq=127 icode= > 21.79755 21.458189 2.4636645
412 <Residue NGP het= resseq=128 icode= > 21.88469 20.373266 2.4931142
413 <Residue NGP het= resseq=129 icode= > 14.469937 12.300001 2.424989
414 <Residue NGP het= resseq=130 icode= > 12.14977 11.814094 2.479466
415 <Residue NGP het= resseq=131 icode= > 17.687796 18.450455 2.4248993
416 <Residue NGP het= resseq=132 icode= > 16.001675 14.817796 2.5423498
417 <Residue NGP het= resseq=133 icode= > 9.50184 9.479767 2.49451
418 <Residue NGP het= resseq=134 icode= > 13.794586 15.697754 2.3864286
419 <Residue NGP het= resseq=135 icode= > 20.154522 21.242645 2.5356827
420 <Residue NGP het= resseq=136 icode= > 18.747826 18.062416 2.5084164
421 <Residue NGP het= resseq=137 icode= > 17.337957 18.571556 2.4751916
422 <Residue NGP het= resseq=138 icode= > 23.872463 26.346739 2.4757366
423 <Residue NGP het= resseq=139 icode= > 27.646725 30.054653 2.651288
426 <Residue NGP het= resseq=2 icode= > 44.663074 47.084038 2.5011792
427 <Residue NGP het= resseq=3 icode= > 50.357784 51.87147 2.5133736
428 <Residue IPR het= resseq=4 icode= > 55.93132 55.468277 2.4626057
429 <Residue NGP het= resseq=5 icode= > 51.520752 51.99599 2.4642434
430 <Residue NGP het= resseq=6 icode= > 48.47969 50.71925 2.4723077
431 <Residue NGP het= resseq=7 icode= > 54.772896 55.636856 2.4627025
432 <Residue NGP het= resseq=8 icode= > 57.54335 57.140778 2.5312428
433 <Residue NGP het= resseq=9 icode= > 52.38927 53.69858 2.4740193
434 <Residue NGP het= resseq=10 icode= > 52.43576 54.60294 2.4800022
435 <Residue NGP het= resseq=11 icode= > 59.439884 59.565258 2.5138357
436 <Residue NGP het= resseq=12 icode= > 59.81632 59.54679 2.4788756
437 <Residue NGP het= resseq=13 icode= > 54.88689 56.624508 2.5196037
438 <Residue NGP het= resseq=14 icode= > 57.482334 59.638695 2.4460328
440 <Residue NGP het= resseq=16 icode= > 61.929905 62.257065 2.4016516
441 <Residue NGP het= resseq=17 icode= > 57.5995 58.21993 2.5237873
442 <Residue NGP het= resseq=18 icode= > 60.86441 59.960827 2.5225322
443 <Residue NGP het= resseq=19 icode= > 58.263557 55.87268 2.5366392
444 <Residue NGP het= resseq=20 icode= > 55.674305 53.424053 2.514614
445 <Residue NGP het= resseq=21 icode= > 52.732994 52.215828 2.5021234
446 <Residue NGP het= resseq=22 icode= > 50.76192 49.787052 2.4849534
449 <Residue NGP het= resseq=25 icode= > 42.33517 42.255413 2.476274
450 <Residue NGP het= resseq=26 icode= > 39.9305 38.547955 2.4444807
451 <Residue NGP het= resseq=27 icode= > 35.722767 33.305202 2.457305
453 <Residue NGP het= resseq=29 icode= > 34.99696 35.296658 2.4581943
454 <Residue NGP het= resseq=30 icode= > 30.433542 28.626638 2.4716425
455 <Residue NGP het= resseq=31 icode= > 28.035625 26.25736 2.4990842
456 <Residue NGP het= resseq=32 icode= > 29.874725 30.837297 2.5258524
457 <Residue NGP het= resseq=33 icode= > 30.088474 30.365875 2.543645
458 <Residue NGP het= resseq=34 icode= > 24.785955 22.961233 2.5061264
459 <Residue IPR het= resseq=35 icode= > 23.94825 22.393122 2.4437776
460 <Residue NGP het= resseq=36 icode= > 17.360806 16.224476 2.5982647
461 <Residue NGP het= resseq=37 icode= > 16.668472 14.833598 2.4993591
462 <Residue NGP het= resseq=38 icode= > 17.065475 16.795284 2.5144632
463 <Residue NGP het= resseq=39 icode= > 12.18609 11.5785885 2.5258334
464 <Residue NGP het= resseq=40 icode= > 12.741572 11.556913 2.5199463
465 <Residue NGP het= resseq=41 icode= > 15.975423 16.99426 2.4700983
466 <Residue NGP het= resseq=42 icode= > 14.126262 15.322153 2.5820947
467 <Residue NGP het= resseq=43 icode= > 17.586237 18.143063 2.4738545
468 <Residue NGP het= resseq=44 icode= > 21.622295 23.84676 2.4911854
470 <Residue NGP het= resseq=46 icode= > 29.704203 31.450388 2.359739
471 <Residue NGP het= resseq=47 icode= > 28.46796 30.140377 2.6076412
472 <Residue NGP het= resseq=48 icode= > 33.813572 35.861904 2.432358
473 <Residue NGP het= resseq=49 icode= > 39.96488 41.387398 2.4502137
474 <Residue IPR het= resseq=50 icode= > 42.49537 42.607918 2.4361143
475 <Residue NGP het= resseq=51 icode= > 44.17489 43.04044 2.472367
476 <Residue NGP het= resseq=52 icode= > 38.6903 37.27415 2.4284334
477 <Residue NGP het= resseq=53 icode= > 35.74723 33.857613 2.4792936
478 <Residue NGP het= resseq=54 icode= > 39.50134 40.016888 2.482119
480 <Residue NGP het= resseq=56 icode= > 38.35285 36.770718 2.470888
481 <Residue IPR het= resseq=57 icode= > 40.32996 39.729477 2.4456198
482 <Residue NGP het= resseq=58 icode= > 36.062424 37.60006 2.4194736
483 <Residue NGP het= resseq=59 icode= > 37.531517 37.468952 2.4388568
484 <Residue NGP het= resseq=60 icode= > 41.70332 40.115402 2.4769847
485 <Residue NGP het= resseq=61 icode= > 39.93325 40.70087 2.4530935
486 <Residue NGP het= resseq=62 icode= > 37.31575 39.284042 2.5249166
488 <Residue NGP het= resseq=64 icode= > 44.53237 43.696293 2.380599
489 <Residue NGP het= resseq=65 icode= > 41.194355 42.842957 2.4040082
490 <Residue NGP het= resseq=66 icode= > 40.719048 42.17547 2.4378169
491 <Residue NGP het= resseq=67 icode= > 45.60421 44.748226 2.4527795
493 <Residue NGP het= resseq=69 icode= > 44.391346 46.38483 2.4494617
494 <Residue NGP het= resseq=70 icode= > 46.548946 47.011406 2.5109065
495 <Residue NGP het= resseq=71 icode= > 50.951202 49.134857 2.5395467
496 <Residue NGP het= resseq=72 icode= > 50.783104 49.826015 2.5108817
498 <Residue NGP het= resseq=74 icode= > 48.17831 46.98173 2.5169072
499 <Residue NGP het= resseq=75 icode= > 50.750565 49.172905 2.6206415
500 <Residue NGP het= resseq=76 icode= > 47.736786 47.95774 2.5675967
501 <Residue NGP het= resseq=77 icode= > 47.431572 49.21404 2.5356224
502 <Residue NGP het= resseq=78 icode= > 53.353508 53.039467 2.505314
503 <Residue NGP het= resseq=79 icode= > 49.75514 48.116035 2.4973679
504 <Residue NGP het= resseq=80 icode= > 43.284657 42.620647 2.515746
505 <Residue NGP het= resseq=81 icode= > 43.800686 42.239952 2.4611695
507 <Residue NGP het= resseq=83 icode= > 40.977165 39.48171 2.5298178
508 <Residue NGP het= resseq=84 icode= > 35.204502 34.45718 2.4822204
509 <Residue NGP het= resseq=85 icode= > 37.825172 35.704247 2.512821
510 <Residue NGP het= resseq=86 icode= > 33.573334 31.398376 2.5825279
511 <Residue NGP het= resseq=87 icode= > 27.869272 26.876118 2.58354
512 <Residue NGP het= resseq=88 icode= > 28.6034 28.367922 2.5987284
513 <Residue NGP het= resseq=89 icode= > 28.860788 27.044992 2.581782
514 <Residue NGP het= resseq=90 icode= > 23.603424 21.482195 2.525692
515 <Residue NGP het= resseq=91 icode= > 19.023266 17.028849 2.487394
516 <Residue NGP het= resseq=92 icode= > 18.192343 16.885326 2.529169
517 <Residue NGP het= resseq=93 icode= > 17.874762 18.673399 2.454621
518 <Residue NGP het= resseq=94 icode= > 20.301088 21.330214 2.496009
519 <Residue NGP het= resseq=95 icode= > 16.446194 16.594406 2.4096992
520 <Residue NGP het= resseq=96 icode= > 11.123987 12.524339 2.485596
521 <Residue NGP het= resseq=97 icode= > 14.546363 16.677198 2.4440417
522 <Residue NGP het= resseq=98 icode= > 10.607324 11.377496 2.4051423
523 <Residue IPR het= resseq=99 icode= > 13.947328 15.648927 2.4840312
524 <Residue NGP het= resseq=100 icode= > 14.153875 16.228989 2.463631
525 <Residue NGP het= resseq=101 icode= > 18.834553 20.378895 2.421654
526 <Residue NGP het= resseq=102 icode= > 22.528358 23.807755 2.4615421
527 <Residue NGP het= resseq=103 icode= > 23.598145 26.025417 2.4822085
528 <Residue NGP het= resseq=104 icode= > 24.83305 26.64883 2.4353366
529 <Residue NGP het= resseq=105 icode= > 30.507591 32.081055 2.4939759
531 <Residue NGP het= resseq=107 icode= > 33.413574 35.51563 2.465986
532 <Residue NGP het= resseq=108 icode= > 36.704605 38.245148 2.5048132
533 <Residue NGP het= resseq=109 icode= > 41.168354 42.79711 2.466412
534 <Residue NGP het= resseq=110 icode= > 42.408127 44.788452 2.5411363
535 <Residue NGP het= resseq=111 icode= > 44.59748 46.148865 2.5603452
536 <Residue NGP het= resseq=112 icode= > 48.827423 49.01832 2.5166192
537 <Residue NGP het= resseq=113 icode= > 51.443386 51.451775 2.5368323
538 <Residue NGP het= resseq=114 icode= > 51.667675 50.927834 2.5053072
539 <Residue NGP het= resseq=115 icode= > 51.61867 49.180702 2.5236127
540 <Residue NGP het= resseq=116 icode= > 52.881714 51.717903 2.4397943
541 <Residue NGP het= resseq=117 icode= > 52.466595 50.948708 2.3669546
543 <Residue NGP het= resseq=119 icode= > 50.06386 49.400936 2.4800613
544 <Residue NGP het= resseq=120 icode= > 51.5093 50.36423 2.4240413
545 <Residue NGP het= resseq=121 icode= > 44.852436 42.421227 2.457256
546 <Residue NGP het= resseq=122 icode= > 43.753433 42.461384 2.5068338
547 <Residue IPR het= resseq=123 icode= > 39.062897 39.39424 2.5175543
548 <Residue IPR het= resseq=124 icode= > 43.45101 42.27099 2.484619
549 <Residue NGP het= resseq=125 icode= > 41.329548 39.105167 2.4402196
550 <Residue NGP het= resseq=126 icode= > 33.851475 33.661983 2.4694269
551 <Residue NGP het= resseq=127 icode= > 36.17139 36.65187 2.4636645
552 <Residue NGP het= resseq=128 icode= > 39.391174 37.486725 2.4931142
553 <Residue NGP het= resseq=129 icode= > 33.32434 31.926863 2.424989
554 <Residue NGP het= resseq=130 icode= > 29.334295 30.359234 2.479466
555 <Residue NGP het= resseq=131 icode= > 34.833694 34.481033 2.4248993
556 <Residue NGP het= resseq=132 icode= > 33.483677 31.487265 2.5423498
557 <Residue NGP het= resseq=133 icode= > 25.967316 26.17993 2.49451
558 <Residue NGP het= resseq=134 icode= > 27.997997 29.206179 2.3864286
560 <Residue NGP het= resseq=136 icode= > 27.918303 26.397253 2.5084164
561 <Residue NGP het= resseq=137 icode= > 23.200151 24.451962 2.4751916
562 <Residue NGP het= resseq=138 icode= > 29.302456 30.036968 2.4757366
563 <Residue NGP het= resseq=139 icode= > 30.324955 29.968197 2.651288
564 <Residue NGP het= resseq=140 icode= > 25.561092 18.41696 8.524448
565 <Residue NGP het= resseq=141 icode= > 10.074533 17.56505 11.837335
566 <Residue NGP het= resseq=142 icode= > 16.837843 19.175903 2.5008085
567 <Residue NGP het= resseq=143 icode= > 17.525248 19.700308 2.3881836
568 <Residue NGP het= resseq=144 icode= > 18.111841 19.97129 2.491695
In [18]:
Out[18]:
<Residue HNI het=H_HNI resseq=1 icode= >
In [10]:
res["CB"]
Out[10]:
<Atom CB>
In [ ]:
In [3]:
p=PDBParser()
structure=p.get_structure("x", "/Users/weilu/Research/server/jun_2019/2jo1_simulations/cleaned_pdbs/2jo1.pdb")
In [4]:
res_list = list(structure.get_residues())
In [9]:
In [25]:
x_sum = 0
y_sum = 0
n = len(res_list)
for res in res_list:
for res2 in res_list:
res_ca = res["CA"]
x = res_ca.get_coord()[0]
y = res_ca.get_coord()[1]
res2_ca = res2["CA"]
x2 = res2_ca.get_coord()[0]
y2 = res2_ca.get_coord()[1]
rcm_square += x*x2 + y*y2
rcm_square /= n*n
rcm_square
Out[25]:
12.654166795607367
In [26]:
x_sum = 0
y_sum = 0
n = len(res_list)
for res in res_list:
res_ca = res["CA"]
x = res_ca.get_coord()[0]
y = res_ca.get_coord()[1]
x_sum += x
y_sum += y
rcm_square = (x_sum/n)**2 + (y_sum/n)**2
rcm_square
Out[26]:
12.652208986624391
In [22]:
(10.150346128905303 -10.148388124334375) /10.150346128905303
Out[22]:
0.00019290027611499965
In [30]:
input_pdb_filename = "/Users/weilu/Research/server/jun_2019/relative_k/database/dompdb/5j4i"
structure = parse_pdb(input_pdb_filename)
res_list = get_res_list(structure)
neighbor_list = get_neighbor_list(structure)
sequence = get_sequence_from_structure(structure)
In [33]:
pwd
Out[33]:
'/Users/weilu/opt/notebook/Optimization'
In [34]:
os.chdir("/Users/weilu/Research/server/jun_2019/relative_k/optimization")
In [39]:
phi_relative_k_well(res_list, neighbor_list, parameter_list="", z_m_high=30)
Out[39]:
[659.5255716609299, 31.527819108921417]
In [188]:
input_pdb_filename = "/Users/weilu/Research//server_backup/jan_2019/compute_energy/12asA00"
structure = parse_pdb(input_pdb_filename)
res_list = get_res_list(structure)
neighbor_list = get_neighbor_list(structure)
sequence = get_sequence_from_structure(structure)
cb_density = calculate_cb_density(res_list, neighbor_list)
r_min = 6.5
r_max = 9.5
kappa = 5.0
min_seq_sep = 10
density_threshold = 2.6
density_kappa = 7.0
# phi_mediated_contact_well = np.zeros((2, 20,20))
v_mediated = 0
for res1globalindex, res1 in enumerate(res_list):
res1index = get_local_index(res1)
res1chain = get_chain(res1)
rho_i = cb_density[res1globalindex]
for res2 in get_neighbors_within_radius(neighbor_list, res1, r_max+2.0):
res2index = get_local_index(res2)
res2chain = get_chain(res2)
res2globalindex = get_global_index(res_list, res2)
rho_j = cb_density[res2globalindex]
if res2index - res1index >= min_seq_sep or (res1chain != res2chain and res2globalindex > res1globalindex):
res1type = get_res_type(res_list, res1)
res2type = get_res_type(res_list, res2)
rij = get_interaction_distance(res1, res2)
_pij_protein = prot_water_switchFunc_sigmaProt(
rho_i, rho_j, density_threshold, density_kappa) * protein_gamma_ijm[0][res1type][res2type]
_pij_water = prot_water_switchFunc_sigmaWater(
rho_i, rho_j, density_threshold, density_kappa) * water_gamma_ijm[0][res1type][res2type]
v_mediated += (_pij_protein + _pij_water) * interaction_well(rij, r_min, r_max, kappa)
v_mediated
Out[188]:
124.14367615091811
In [180]:
input_pdb_filename = "/Users/weilu/Research/server_backup/jan_2019/compute_energy/12asA00.pdb"
_all = []
seq = ""
p=PDBParser()
structure=p.get_structure("x", input_pdb_filename)
for model in structure:
for chain in model:
for residue in chain:
seq += code[residue.resname]
if residue.resname == "GLY":
x,y,z = residue["CA"].get_coord()
else:
x,y,z = residue["CB"].get_coord()
_all.append([x,y,z])
v_direct = 0
n = len(data)
for i in range(n):
x, y, z = data[i]
ai = gamma_se_map_1_letter[seq[i]]
for j in range(i+10, n):
xj, yj, zj = data[j]
aj = gamma_se_map_1_letter[seq[j]]
r = ((x-xj)**2 + (y-yj)**2 + (z-zj)**2)**0.5
gamma = gamma_ijm[0][ai][aj]
# gamma = 1
v_direct += gamma * interaction_well(r, 4.5, 6.5, 5)
v_direct
Out[180]:
8.335430302233311
In [ ]:
In [187]:
def read_gamma(gammaFile):
data = np.loadtxt(gammaFile)
gamma_direct = data[:210]
gamma_mediated = data[210:]
return gamma_direct, gamma_mediated
gamma_direct, gamma_mediated = read_gamma("/Users/weilu/openmmawsem/parameters/gamma.dat")
nwell = 1
gamma_ijm = np.zeros((nwell, 20, 20))
water_gamma_ijm = np.zeros((nwell, 20, 20))
protein_gamma_ijm = np.zeros((nwell, 20, 20))
m = 0
count = 0
for i in range(20):
for j in range(i, 20):
gamma_ijm[m][i][j] = gamma_direct[count][0]
gamma_ijm[m][j][i] = gamma_direct[count][0]
count += 1
count = 0
for i in range(20):
for j in range(i, 20):
water_gamma_ijm[m][i][j] = gamma_mediated[count][1]
water_gamma_ijm[m][j][i] = gamma_mediated[count][1]
count += 1
count = 0
for i in range(20):
for j in range(i, 20):
protein_gamma_ijm[m][i][j] = gamma_mediated[count][0]
protein_gamma_ijm[m][j][i] = gamma_mediated[count][0]
count += 1
In [ ]:
In [77]:
input_pdb_filename = "/Users/weilu/Research/server_backup/jan_2019/compute_energy/12asA00.pdb"
In [113]:
from Bio.PDB.PDBParser import PDBParser
_all = []
seq = ""
p=PDBParser()
structure=p.get_structure("x", input_pdb_filename)
for model in structure:
for chain in model:
for residue in chain:
seq += code[residue.resname]
if residue.resname == "GLY":
x,y,z = residue["CA"].get_coord()
else:
x,y,z = residue["CB"].get_coord()
_all.append([x,y,z])
In [114]:
data = np.array(_all)
In [115]:
data.shape
Out[115]:
(327, 3)
In [116]:
len(seq)
Out[116]:
327
In [ ]:
input_pdb_filename = "/Users/weilu/Research/server_backup/jan_2019/compute_energy/12asA00"
def compute_mediated(input_pdb_filename):
structure = parse_pdb(input_pdb_filename)
res_list = get_res_list(structure)
neighbor_list = get_neighbor_list(structure)
sequence = get_sequence_from_structure(structure)
cb_density = calculate_cb_density(res_list, neighbor_list)
r_min = 6.5
r_max = 9.5
kappa = 5.0
min_seq_sep = 10
density_threshold = 2.6
density_kappa = 7.0
# phi_mediated_contact_well = np.zeros((2, 20,20))
v_mediated = 0
for res1globalindex, res1 in enumerate(res_list):
res1index = get_local_index(res1)
res1chain = get_chain(res1)
rho_i = cb_density[res1globalindex]
for res2 in get_neighbors_within_radius(neighbor_list, res1, r_max+2.0):
res2index = get_local_index(res2)
res2chain = get_chain(res2)
res2globalindex = get_global_index(res_list, res2)
rho_j = cb_density[res2globalindex]
if res2index - res1index >= min_seq_sep or (res1chain != res2chain and res2globalindex > res1globalindex):
res1type = get_res_type(res_list, res1)
res2type = get_res_type(res_list, res2)
rij = get_interaction_distance(res1, res2)
_pij_protein = prot_water_switchFunc_sigmaProt(
rho_i, rho_j, density_threshold, density_kappa) * protein_gamma_ijm[0][res1type][res2type]
_pij_water = prot_water_switchFunc_sigmaWater(
rho_i, rho_j, density_threshold, density_kappa) * water_gamma_ijm[0][res1type][res2type]
v_mediated += (_pij_protein + _pij_water) * interaction_well(rij, r_min, r_max, kappa)
return v_mediated
In [179]:
input_pdb_filename = "/Users/weilu/Research/server_backup/jan_2019/compute_energy/12asA00"
def compute_direct(input_pdb_filename):
structure = parse_pdb(input_pdb_filename)
res_list = get_res_list(structure)
neighbor_list = get_neighbor_list(structure)
sequence = get_sequence_from_structure(structure)
r_min = 4.5
r_max = 6.5
kappa = 5
min_seq_sep = 10
# phi_pairwise_contact_well = np.zeros((20,20))
v_direct = 0
for res1globalindex, res1 in enumerate(res_list):
res1index = get_local_index(res1)
res1chain = get_chain(res1)
for res2 in get_neighbors_within_radius(neighbor_list, res1, r_max+2.0):
res2index = get_local_index(res2)
res2chain = get_chain(res2)
res2globalindex = get_global_index(res_list, res2)
if res2index - res1index >= min_seq_sep or (res1chain != res2chain and res2globalindex > res1globalindex):
res1type = get_res_type(res_list, res1)
res2type = get_res_type(res_list, res2)
rij = get_interaction_distance(res1, res2)
gamma = gamma_ijm[0][res1type][res2type]
# phi_pairwise_contact_well[res1type][res2type] += interaction_well(rij, r_min, r_max, kappa)
v_direct += gamma * interaction_well(rij, r_min, r_max, kappa)
return v_direct
In [158]:
input_pdb_filename = "/Users/weilu/Research/server_backup/jan_2019/compute_energy/12asA00.pdb"
def compute_direct(input_pdb_filename):
_all = []
seq = ""
p=PDBParser()
structure=p.get_structure("x", input_pdb_filename)
for model in structure:
for chain in model:
for residue in chain:
seq += code[residue.resname]
if residue.resname == "GLY":
x,y,z = residue["CA"].get_coord()
else:
x,y,z = residue["CB"].get_coord()
_all.append([x,y,z])
v_direct = 0
n = len(data)
for i in range(n):
x, y, z = data[i]
ai = gamma_se_map_1_letter[seq[i]]
for j in range(i+10, n):
xj, yj, zj = data[j]
aj = gamma_se_map_1_letter[seq[j]]
r = ((x-xj)**2 + (y-yj)**2 + (z-zj)**2)**0.5
gamma = gamma_ijm[0][ai][aj]
# gamma = 1
v_direct += gamma * interaction_well(r, 4.5, 6.5, 5)
# v_direct += 1
return v_direct
In [159]:
compute_direct(input_pdb_filename)
Out[159]:
8.33543028505272
In [152]:
v_direct = 0
n = len(data)
for i in range(n):
x, y, z = data[i]
ai = gamma_se_map_1_letter[seq[i]]
for j in range(i+10, n):
xj, yj, zj = data[j]
aj = gamma_se_map_1_letter[seq[j]]
r = ((x-xj)**2 + (y-yj)**2 + (z-zj)**2)**0.5
gamma = gamma_ijm[0][ai][aj]
gamma = 1
# v_direct += gamma * interaction_well(r, 4.5, 6.5, 5)
v_direct += 1
v_direct
Out[152]:
50403
In [148]:
50403/327
Out[148]:
154.13761467889907
In [ ]:
In [141]:
plt.imshow(gamma_ijm[0], cmap="RdBu_r")
plt.colorbar()
Out[141]:
<matplotlib.colorbar.Colorbar at 0x1a1b76a0b8>
In [2]:
def interaction_well_3(r, r_min, r_max, kappa):
return 0.5 * (np.tanh(kappa * (r + r_min)) + 0.5 * np.tanh(kappa * (r_max - r)))
In [132]:
def interaction_well(r, r_min, r_max, kappa):
return 0.5 * (np.tanh(kappa * (r - r_min)) * np.tanh(kappa * (r_max - r))) + 0.5
In [153]:
# same as below
def interaction_well(r, r_min, r_max, kappa):
return 0.25 * (1 + np.tanh(kappa*(r-r_min)))* (1 + np.tanh(kappa*(r_max-r)))
In [18]:
def interaction_well_3(r, r_min, r_max, kappa):
return 0.5*np.tanh(kappa*(r + r_min))+0.5*np.tanh(kappa*(r_max - r))
In [19]:
z = np.linspace(-30, 30)
y = interaction_well_3(z, 15, 15, 10)
plt.plot(z,y)
Out[19]:
[<matplotlib.lines.Line2D at 0x1a205e5470>]
In [22]:
plt.rcParams['figure.facecolor'] = 'w'
In [ ]:
rcParams['figure.facecolor'] = 'w'
In [23]:
z = np.linspace(-18, -12)
y = interaction_well_3(z, 15, 15, 10)
plt.plot(z,y)
Out[23]:
[<matplotlib.lines.Line2D at 0x1a2108c5c0>]
In [16]:
z = np.linspace(-3, 6)
k_m = 2
z_m = 1.5
y = (0.5*np.tanh(k_m*((z-membrane_center)+z_m))+0.5*np.tanh(k_m*(z_m-(z-membrane_center))))
In [17]:
plt.plot(z, y)
Out[17]:
[<matplotlib.lines.Line2D at 0x1a234e6ef0>]
In [74]:
def compute_chi(data):
ca_all = data.query("type == 'CA'")[["x","y","z"]].values
cb_all = data.query("type == 'CB'")[["x","y","z"]].values
c_all = data.query("type == 'C'")[["x","y","z"]].values
n_all = data.query("type == 'N'")[["x","y","z"]].values
print(len(ca_all), len(cb_all), len(c_all), len(n_all))
energy = 0
for i in range(len(n_all)):
ca = ca_all[i]
cb = cb_all[i]
c = c_all[i]
n = n_all[i]
chi0 = -0.83
k_chi = 20*4.184
r_ca_cb = cb-ca
r_c_ca = ca-c
r_ca_n = n-ca
norm_r_ca_cb = np.sum(r_ca_cb**2)**0.5
norm_r_c_ca = np.sum(r_c_ca**2)**0.5
norm_r_ca_n = np.sum(r_ca_n**2)**0.5
a = np.cross(-r_c_ca,r_ca_n)/norm_r_c_ca/norm_r_ca_n
chi = np.dot(a,r_ca_cb)/norm_r_ca_cb
dchi = chi - chi0
energy += k_chi*dchi*dchi
return energy
In [ ]:
input_pdb_filename = "/Users/weilu/Research/server_backup/jan_2019/compute_energy/openmm/12as-openmmawsem.pdb"
data = pd.read_table(input_pdb_filename, sep="\s+", header=None, names=["_","i","type","res","chain","res_id", "x","y","z","_1","_2","_3"])
data = data.dropna().reset_index()
data["res_id"] = data["res_id"].apply(lambda x: int(x))
data["x"] = data["x"].astype(float)
In [76]:
chosen = data.query("res != 'IGL' and res_id != 1 and res_id != 327")
compute_chi(chosen)/4.184
296 296 296 296
Out[76]:
84.52557845383485
In [ ]:
In [ ]:
def read_beta_parameters():
### directly copied from Nick Schafer's
#os.chdir(parameter_directory)
in_anti_HB = open("anti_HB", 'r').readlines()
in_anti_NHB = open("anti_NHB", 'r').readlines()
in_para_HB = open("para_HB", 'r').readlines()
in_para_one = open("para_one", 'r').readlines()
in_anti_one = open("anti_one", 'r').readlines()
p_par = np.zeros((20))
p_anti = np.zeros((20))
p_antihb = np.zeros((20,20,2))
p_antinhb = np.zeros((20,20,2))
p_parhb = np.zeros((20,20,2))
for i in range(20):
p_par[i] = float(in_para_one[i].strip())
p_anti[i] = float(in_anti_one[i].strip())
for j in range(20):
p_antihb[i][j][0] = float(in_anti_HB[i].strip().split()[j])
p_antinhb[i][j][0] = float(in_anti_NHB[i].strip().split()[j])
p_parhb[i][j][0] = float(in_para_HB[i].strip().split()[j])
for i in range(20):
for j in range(20):
p_antihb[i][j][1] = float(in_anti_HB[i+21].strip().split()[j])
p_antinhb[i][j][1] = float(in_anti_NHB[i+21].strip().split()[j])
p_parhb[i][j][1] = float(in_para_HB[i+21].strip().split()[j])
return p_par, p_anti, p_antihb, p_antinhb, p_parhb
Content source: luwei0917/awsemmd_script
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