In [5]:
import os
import glob
import pandas as pd
%matplotlib inline
import numpy as np
import matplotlib.pyplot as plt
tanh = np.tanh
In [3]:
os.chdir("/Users/weilu/openmmawsem/_local/gamma_secretase_test_precision/cleaned_pdbs")
In [11]:
os.system("gcsplit -k crystal_structure.fasta /\>/ {*}")
Out[11]:
0
In [16]:
n = len(glob.glob("xx*"))-1
In [17]:
for i in range(1,n+1):
os.sytem(f"python3 ~/Documents/Porter5/Porter5.py -i xx0{i} --cpu 3 --fast")
Out[17]:
4
In [52]:
_all = []
for i in range(1, n+1):
tmp = pd.read_table(f"xx0{i}.ss3")
_all.append(tmp)
In [53]:
data = pd.concat(_all)
In [58]:
data = data.reset_index(drop=True).reset_index()
In [26]:
def chosen(data):
top = max(data["Helix"], data["Sheet"], data["Coil"])
if data["Helix"] == top:
return 0
elif data["Sheet"] == top:
return 1
else:
return 2
In [59]:
data["chosen"] = data.apply(chosen, axis=1)
In [60]:
data.columns
Out[60]:
Index(['index', '#', 'AA', 'SS', 'Helix', 'Sheet', 'Coil', 'chosen'], dtype='object')
In [45]:
d2 = pd.read_table("ssweight", names=["Helix", "Sheet"], sep="\s+")
In [67]:
def convert(data):
if data["Helix"] == 1.0:
return 0
elif data["Sheet"] == 1.0:
return 1
else:
return 2
In [68]:
d2["stride"] = d2.apply(convert, axis=1)
In [69]:
all_data = pd.concat([data, d2], axis=1)
In [73]:
from sklearn.metrics import confusion_matrix
confusion_matrix(all_data["chosen"], all_data["stride"])
Out[73]:
array([[573, 0, 135],
[ 6, 82, 53],
[ 50, 20, 479]])
In [77]:
y_true = [2, 1, 1, 1, 2, 0, 1]
y_pred = [0, 0, 0, 2, 2, 0, 2]
confusion_matrix(y_true, y_pred)
Out[77]:
array([[1, 0, 0],
[2, 0, 2],
[1, 0, 1]])
In [31]:
file = "/Users/weilu/Research/server/dec_2018/1r69_openCL/OpenCL_2/movie.pdb"
In [48]:
fasta = "/Users/weilu/Research/server/dec_2018/1r69_openCL/crystal_structure.fasta"
In [ ]:
In [56]:
def get_seq_dic(fasta):
seq_dic = {}
chain = None
with open(fasta) as f:
for line in f:
if line[0] == ">":
# print(line[:19])
assert line[:19] == ">CRYSTAL_STRUCTURE:"
if chain is not None:
seq_dic[chain] = seq
chain = line[19]
seq = ""
else:
seq += line.replace("\n", "")
seq_dic[chain] = seq
return seq_dic
In [57]:
seq_dic
Out[57]:
{'A': 'SISSRVKSKRIQLGLNQAELAQKVGTTQQSIEQLENGKTKRPRFLPELASALGVSVDWLLNGT'}
In [58]:
file = "/Users/weilu/Research/server/dec_2018/1r69_openCL/OpenCL_2/last_frame.pdb"
In [88]:
with open(file) as f:
for line in f:
if len(line) > 20:
i = int(line[22:26])
chain = line[21]
res = seq_dic[chain][i-1]
tmp = list(line)
tmp[17:20] = inv_code_map[res]
print("".join(tmp))
# print(chain, int(line[22:26]), line[17:20], )
HETATM 1 CA SER A 1 71.379 45.156 3.319 1.00 0.00 C
HETATM 2 C SER A 1 72.304 46.288 3.808 1.00 0.00 C
HETATM 3 O SER A 1 72.142 47.432 3.474 1.00 0.00 O
HETATM 4 CB SER A 1 70.937 44.121 4.307 1.00 0.00 B
HETATM 5 N ILE A 2 73.273 45.932 4.604 1.00 0.00 N
HETATM 6 H ILE A 2 73.406 45.011 4.873 1.00 0.00 H
HETATM 7 CA ILE A 2 74.270 46.861 5.186 1.00 0.00 C
HETATM 8 C ILE A 2 75.068 47.707 4.226 1.00 0.00 C
HETATM 9 O ILE A 2 75.086 48.897 4.349 1.00 0.00 O
HETATM 10 CB ILE A 2 75.171 45.986 6.144 1.00 0.00 B
HETATM 11 N SER A 3 75.723 47.056 3.277 1.00 0.00 N
HETATM 12 H SER A 3 75.711 46.098 3.179 1.00 0.00 H
HETATM 13 CA SER A 3 76.548 47.677 2.249 1.00 0.00 C
HETATM 14 C SER A 3 75.695 48.651 1.356 1.00 0.00 C
HETATM 15 O SER A 3 76.126 49.663 0.947 1.00 0.00 O
HETATM 16 CB SER A 3 77.318 46.642 1.489 1.00 0.00 B
HETATM 17 N SER A 4 74.483 48.312 1.071 1.00 0.00 N
HETATM 18 H SER A 4 74.138 47.498 1.401 1.00 0.00 H
HETATM 19 CA SER A 4 73.496 49.105 0.229 1.00 0.00 C
HETATM 20 C SER A 4 73.131 50.412 0.862 1.00 0.00 C
HETATM 21 O SER A 4 72.832 51.394 0.157 1.00 0.00 O
HETATM 22 CB SER A 4 72.242 48.194 -0.080 1.00 0.00 B
HETATM 23 N ARG A 5 73.169 50.391 2.202 1.00 0.00 N
HETATM 24 H ARG A 5 73.413 49.601 2.770 1.00 0.00 H
HETATM 25 CA ARG A 5 72.852 51.538 3.016 1.00 0.00 C
HETATM 26 C ARG A 5 73.729 52.755 2.968 1.00 0.00 C
HETATM 27 O ARG A 5 73.249 53.857 2.980 1.00 0.00 O
HETATM 28 CB ARG A 5 72.759 51.145 4.419 1.00 0.00 B
HETATM 29 N VAL A 6 75.020 52.518 2.915 1.00 0.00 N
HETATM 30 H VAL A 6 75.409 51.631 2.906 1.00 0.00 H
HETATM 31 CA VAL A 6 76.037 53.544 2.863 1.00 0.00 C
HETATM 32 C VAL A 6 75.686 54.481 1.734 1.00 0.00 C
HETATM 33 O VAL A 6 75.802 55.580 1.881 1.00 0.00 O
HETATM 34 CB VAL A 6 77.399 53.089 2.984 1.00 0.00 B
HETATM 35 N M3L A 7 75.260 54.013 0.612 1.00 0.00 N
HETATM 36 H M3L A 7 75.170 53.130 0.494 1.00 0.00 H
HETATM 37 CA M3L A 7 74.866 54.749 -0.597 1.00 0.00 C
HETATM 38 C M3L A 7 73.954 55.855 -0.085 1.00 0.00 C
HETATM 39 O M3L A 7 74.008 57.002 -0.524 1.00 0.00 O
HETATM 40 CB M3L A 7 74.019 53.899 -1.575 1.00 0.00 B
HETATM 41 N SER A 8 73.125 55.474 0.849 1.00 0.00 N
HETATM 42 H SER A 8 73.084 54.551 1.202 1.00 0.00 H
HETATM 43 CA SER A 8 72.159 56.375 1.479 1.00 0.00 C
HETATM 44 C SER A 8 72.744 57.568 2.261 1.00 0.00 C
HETATM 45 O SER A 8 72.273 58.678 2.264 1.00 0.00 O
HETATM 46 CB SER A 8 71.090 55.719 2.387 1.00 0.00 B
HETATM 47 N M3L A 9 73.780 57.302 2.918 1.00 0.00 N
HETATM 48 H M3L A 9 74.163 56.409 2.915 1.00 0.00 H
HETATM 49 CA M3L A 9 74.490 58.302 3.733 1.00 0.00 C
HETATM 50 C M3L A 9 75.019 59.529 2.947 1.00 0.00 C
HETATM 51 O M3L A 9 74.976 60.654 3.377 1.00 0.00 O
HETATM 52 CB M3L A 9 75.593 57.663 4.575 1.00 0.00 B
HETATM 53 N ARG A 10 75.517 59.276 1.791 1.00 0.00 N
HETATM 54 H ARG A 10 75.554 58.372 1.444 1.00 0.00 H
HETATM 55 CA ARG A 10 76.075 60.308 0.877 1.00 0.00 C
HETATM 56 C ARG A 10 74.826 61.142 0.522 1.00 0.00 C
HETATM 57 O ARG A 10 74.798 62.358 0.507 1.00 0.00 O
HETATM 58 CB ARG A 10 76.830 59.854 -0.290 1.00 0.00 B
HETATM 59 N ILE A 11 73.807 60.452 0.241 1.00 0.00 N
HETATM 60 H ILE A 11 73.833 59.474 0.254 1.00 0.00 H
HETATM 61 CA ILE A 11 72.508 61.054 -0.125 1.00 0.00 C
HETATM 62 C ILE A 11 71.937 62.038 0.895 1.00 0.00 C
HETATM 63 O ILE A 11 71.523 63.125 0.577 1.00 0.00 O
HETATM 64 CB ILE A 11 71.492 60.025 -0.508 1.00 0.00 B
HETATM 65 N GLN A 12 71.934 61.623 2.119 1.00 0.00 N
HETATM 66 H GLN A 12 72.271 60.749 2.375 1.00 0.00 H
HETATM 67 CA GLN A 12 71.427 62.410 3.252 1.00 0.00 C
HETATM 68 C GLN A 12 72.198 63.713 3.340 1.00 0.00 C
HETATM 69 O GLN A 12 71.688 64.753 3.697 1.00 0.00 O
HETATM 70 CB GLN A 12 71.523 61.743 4.706 1.00 0.00 B
HETATM 71 N LEU A 13 73.435 63.620 3.006 1.00 0.00 N
HETATM 72 H LEU A 13 73.850 62.783 2.718 1.00 0.00 H
HETATM 73 CA LEU A 13 74.348 64.749 3.020 1.00 0.00 C
HETATM 74 C LEU A 13 74.074 65.971 2.153 1.00 0.00 C
HETATM 75 O LEU A 13 74.078 67.112 2.592 1.00 0.00 O
HETATM 76 CB LEU A 13 75.756 64.145 2.607 1.00 0.00 B
HETATM 77 N GLY A 14 73.841 65.695 0.918 1.00 0.00 N
HETATM 78 H GLY A 14 73.841 64.777 0.565 1.00 0.00 H
HETATM 79 CA GLY A 14 73.552 66.718 -0.082 1.00 0.00 C
HETATM 80 C GLY A 14 74.478 66.623 -1.300 1.00 0.00 C
HETATM 81 O GLY A 14 74.298 67.285 -2.309 1.00 0.00 O
HETATM 82 N LEU A 15 75.468 65.787 -1.172 1.00 0.00 N
HETATM 83 H LEU A 15 75.616 65.256 -0.358 1.00 0.00 H
HETATM 84 CA LEU A 15 76.471 65.542 -2.222 1.00 0.00 C
HETATM 85 C LEU A 15 75.722 64.669 -3.280 1.00 0.00 C
HETATM 86 O LEU A 15 74.965 63.743 -2.943 1.00 0.00 O
HETATM 87 CB LEU A 15 77.723 64.782 -1.812 1.00 0.00 B
HETATM 88 N ASN A 16 75.962 64.997 -4.560 1.00 0.00 N
HETATM 89 H ASN A 16 76.576 65.747 -4.832 1.00 0.00 H
HETATM 90 CA ASN A 16 75.344 64.287 -5.737 1.00 0.00 C
HETATM 91 C ASN A 16 76.450 63.285 -6.112 1.00 0.00 C
HETATM 92 O ASN A 16 77.564 63.562 -6.110 1.00 0.00 O
HETATM 93 CB ASN A 16 74.813 65.143 -6.863 1.00 0.00 B
HETATM 94 N GLN A 17 76.108 62.124 -6.431 1.00 0.00 N
HETATM 95 H GLN A 17 75.213 61.904 -6.433 1.00 0.00 H
HETATM 96 CA GLN A 17 77.015 61.017 -6.822 1.00 0.00 C
HETATM 97 C GLN A 17 78.035 61.292 -7.880 1.00 0.00 C
HETATM 98 O GLN A 17 79.166 60.945 -7.776 1.00 0.00 O
HETATM 99 CB GLN A 17 76.138 59.849 -7.029 1.00 0.00 B
HETATM 100 N ALA A 18 77.601 61.922 -8.892 1.00 0.00 N
HETATM 101 H ALA A 18 76.692 62.204 -8.976 1.00 0.00 H
HETATM 102 CA ALA A 18 78.415 62.283 -10.018 1.00 0.00 C
HETATM 103 C ALA A 18 79.606 63.233 -9.766 1.00 0.00 C
HETATM 104 O ALA A 18 80.732 63.051 -10.199 1.00 0.00 O
HETATM 105 CB ALA A 18 77.461 62.677 -11.208 1.00 0.00 B
HETATM 106 N GLU A 19 79.322 64.245 -9.057 1.00 0.00 N
HETATM 107 H GLU A 19 78.418 64.394 -8.708 1.00 0.00 H
HETATM 108 CA GLU A 19 80.316 65.274 -8.699 1.00 0.00 C
HETATM 109 C GLU A 19 81.479 64.698 -7.908 1.00 0.00 C
HETATM 110 O GLU A 19 82.686 65.010 -8.109 1.00 0.00 O
HETATM 111 CB GLU A 19 79.674 66.525 -7.952 1.00 0.00 B
HETATM 112 N LEU A 20 81.077 63.855 -7.009 1.00 0.00 N
HETATM 113 H LEU A 20 80.106 63.606 -6.848 1.00 0.00 H
HETATM 114 CA LEU A 20 82.023 63.184 -6.140 1.00 0.00 C
HETATM 115 C LEU A 20 83.050 62.274 -6.817 1.00 0.00 C
HETATM 116 O LEU A 20 84.261 62.255 -6.467 1.00 0.00 O
HETATM 117 CB LEU A 20 81.308 62.428 -5.014 1.00 0.00 B
HETATM 118 N ALA A 21 82.529 61.528 -7.790 1.00 0.00 N
HETATM 119 H ALA A 21 81.555 61.546 -8.073 1.00 0.00 H
HETATM 120 CA ALA A 21 83.332 60.581 -8.573 1.00 0.00 C
HETATM 121 C ALA A 21 84.352 61.284 -9.460 1.00 0.00 C
HETATM 122 O ALA A 21 85.463 60.809 -9.686 1.00 0.00 O
HETATM 123 CB ALA A 21 82.429 59.588 -9.381 1.00 0.00 B
HETATM 124 N GLN A 22 83.940 62.422 -9.947 1.00 0.00 N
HETATM 125 H GLN A 22 83.048 62.808 -9.765 1.00 0.00 H
HETATM 126 CA GLN A 22 84.759 63.257 -10.821 1.00 0.00 C
HETATM 127 C GLN A 22 86.000 63.811 -10.138 1.00 0.00 C
HETATM 128 O GLN A 22 87.099 64.045 -10.749 1.00 0.00 O
HETATM 129 CB GLN A 22 84.081 64.320 -11.661 1.00 0.00 B
HETATM 130 N M3L A 23 85.790 64.011 -8.861 1.00 0.00 N
HETATM 131 H M3L A 23 84.908 63.825 -8.368 1.00 0.00 H
HETATM 132 CA M3L A 23 86.843 64.535 -8.014 1.00 0.00 C
HETATM 133 C M3L A 23 87.933 63.518 -7.819 1.00 0.00 C
HETATM 134 O M3L A 23 89.138 63.825 -7.934 1.00 0.00 O
HETATM 135 CB M3L A 23 86.308 64.881 -6.546 1.00 0.00 B
HETATM 136 N VAL A 24 87.473 62.309 -7.523 1.00 0.00 N
HETATM 137 H VAL A 24 86.504 62.063 -7.431 1.00 0.00 H
HETATM 138 CA VAL A 24 88.343 61.178 -7.294 1.00 0.00 C
HETATM 139 C VAL A 24 89.209 60.957 -8.564 1.00 0.00 C
HETATM 140 O VAL A 24 90.334 60.755 -8.516 1.00 0.00 O
HETATM 141 CB VAL A 24 87.737 59.905 -6.946 1.00 0.00 B
HETATM 142 N GLY A 25 88.651 61.002 -9.690 1.00 0.00 N
HETATM 143 H GLY A 25 87.747 61.167 -9.729 1.00 0.00 H
HETATM 144 CA GLY A 25 89.305 60.813 -11.024 1.00 0.00 C
HETATM 145 C GLY A 25 88.801 59.650 -11.876 1.00 0.00 C
HETATM 146 O GLY A 25 89.134 59.470 -13.006 1.00 0.00 O
HETATM 147 N THR A 26 87.995 58.876 -11.300 1.00 0.00 N
HETATM 148 H THR A 26 87.730 59.024 -10.389 1.00 0.00 H
HETATM 149 CA THR A 26 87.393 57.700 -11.941 1.00 0.00 C
HETATM 150 C THR A 26 85.939 57.565 -12.232 1.00 0.00 C
HETATM 151 O THR A 26 85.199 58.560 -12.705 1.00 0.00 O
HETATM 152 CB THR A 26 87.838 56.349 -11.141 1.00 0.00 B
HETATM 153 N THR A 27 85.565 56.310 -11.935 1.00 0.00 N
HETATM 154 H THR A 27 86.165 55.509 -11.554 1.00 0.00 H
HETATM 155 CA THR A 27 84.208 55.949 -12.134 1.00 0.00 C
HETATM 156 C THR A 27 83.290 55.815 -10.917 1.00 0.00 C
HETATM 157 O THR A 27 83.716 55.879 -9.771 1.00 0.00 O
HETATM 158 CB THR A 27 84.233 54.659 -13.002 1.00 0.00 B
HETATM 159 N GLN A 28 82.031 55.632 -11.206 1.00 0.00 N
HETATM 160 H GLN A 28 81.692 55.583 -12.132 1.00 0.00 H
HETATM 161 CA GLN A 28 80.979 55.477 -10.188 1.00 0.00 C
HETATM 162 C GLN A 28 81.131 54.203 -9.365 1.00 0.00 C
HETATM 163 O GLN A 28 80.874 54.187 -8.203 1.00 0.00 O
HETATM 164 CB GLN A 28 79.603 55.468 -11.005 1.00 0.00 B
HETATM 165 N GLN A 29 81.555 53.148 -10.003 1.00 0.00 N
HETATM 166 H GLN A 29 81.765 53.163 -10.940 1.00 0.00 H
HETATM 167 CA GLN A 29 81.767 51.821 -9.399 1.00 0.00 C
HETATM 168 C GLN A 29 82.745 51.833 -8.258 1.00 0.00 C
HETATM 169 O GLN A 29 82.483 51.269 -7.251 1.00 0.00 O
HETATM 170 CB GLN A 29 82.317 50.893 -10.528 1.00 0.00 B
HETATM 171 N SER A 30 83.873 52.491 -8.449 1.00 0.00 N
HETATM 172 H SER A 30 84.087 52.947 -9.261 1.00 0.00 H
HETATM 173 CA SER A 30 84.947 52.625 -7.479 1.00 0.00 C
HETATM 174 C SER A 30 84.405 53.270 -6.179 1.00 0.00 C
HETATM 175 O SER A 30 84.686 52.870 -5.158 1.00 0.00 O
HETATM 176 CB SER A 30 86.084 53.381 -8.317 1.00 0.00 B
HETATM 177 N ILE A 31 83.627 54.275 -6.255 1.00 0.00 N
HETATM 178 H ILE A 31 83.403 54.600 -7.079 1.00 0.00 H
HETATM 179 CA ILE A 31 82.996 55.034 -5.124 1.00 0.00 C
HETATM 180 C ILE A 31 82.079 54.049 -4.254 1.00 0.00 C
HETATM 181 O ILE A 31 81.959 54.144 -3.039 1.00 0.00 O
HETATM 182 CB ILE A 31 82.241 56.245 -5.501 1.00 0.00 B
HETATM 183 N GLU A 32 81.447 53.110 -4.913 1.00 0.00 N
HETATM 184 H GLU A 32 81.547 53.035 -5.893 1.00 0.00 H
HETATM 185 CA GLU A 32 80.514 52.060 -4.271 1.00 0.00 C
HETATM 186 C GLU A 32 81.286 51.151 -3.352 1.00 0.00 C
HETATM 187 O GLU A 32 80.901 50.871 -2.223 1.00 0.00 O
HETATM 188 CB GLU A 32 79.789 51.272 -5.327 1.00 0.00 B
HETATM 189 N GLN A 33 82.381 50.709 -3.872 1.00 0.00 N
HETATM 190 H GLN A 33 82.694 50.937 -4.784 1.00 0.00 H
HETATM 191 CA GLN A 33 83.267 49.821 -3.161 1.00 0.00 C
HETATM 192 C GLN A 33 83.819 50.285 -1.827 1.00 0.00 C
HETATM 193 O GLN A 33 83.767 49.607 -0.868 1.00 0.00 O
HETATM 194 CB GLN A 33 84.170 49.274 -4.214 1.00 0.00 B
HETATM 195 N LEU A 34 84.348 51.455 -1.803 1.00 0.00 N
HETATM 196 H LEU A 34 84.393 52.005 -2.576 1.00 0.00 H
HETATM 197 CA LEU A 34 84.933 52.086 -0.621 1.00 0.00 C
HETATM 198 C LEU A 34 83.809 52.164 0.504 1.00 0.00 C
HETATM 199 O LEU A 34 84.027 51.971 1.706 1.00 0.00 O
HETATM 200 CB LEU A 34 85.374 53.436 -0.987 1.00 0.00 B
HETATM 201 N GLU A 35 82.613 52.453 0.077 1.00 0.00 N
HETATM 202 H GLU A 35 82.441 52.610 -0.892 1.00 0.00 H
HETATM 203 CA GLU A 35 81.391 52.574 0.988 1.00 0.00 C
HETATM 204 C GLU A 35 81.200 51.180 1.649 1.00 0.00 C
HETATM 205 O GLU A 35 80.831 51.080 2.842 1.00 0.00 O
HETATM 206 CB GLU A 35 80.277 53.153 0.257 1.00 0.00 B
HETATM 207 N ASN A 36 81.465 50.120 0.838 1.00 0.00 N
HETATM 208 H ASN A 36 81.766 50.203 -0.124 1.00 0.00 H
HETATM 209 CA ASN A 36 81.344 48.687 1.266 1.00 0.00 C
HETATM 210 C ASN A 36 82.497 48.377 2.278 1.00 0.00 C
HETATM 211 O ASN A 36 82.304 47.922 3.312 1.00 0.00 O
HETATM 212 CB ASN A 36 81.537 47.761 0.114 1.00 0.00 B
HETATM 213 N GLY A 37 83.694 48.639 1.947 1.00 0.00 N
HETATM 214 H GLY A 37 83.853 49.008 1.114 1.00 0.00 H
HETATM 215 CA GLY A 37 84.936 48.414 2.777 1.00 0.00 C
HETATM 216 C GLY A 37 85.971 47.526 2.070 1.00 0.00 C
HETATM 217 O GLY A 37 86.849 46.996 2.682 1.00 0.00 O
HETATM 218 N M3L A 38 85.838 47.386 0.774 1.00 0.00 N
HETATM 219 H M3L A 38 85.134 47.815 0.281 1.00 0.00 H
HETATM 220 CA M3L A 38 86.722 46.574 -0.096 1.00 0.00 C
HETATM 221 C M3L A 38 88.192 46.868 0.222 1.00 0.00 C
HETATM 222 O M3L A 38 89.096 46.086 -0.051 1.00 0.00 O
HETATM 223 CB M3L A 38 86.470 46.857 -1.641 1.00 0.00 B
HETATM 224 N THR A 39 88.396 48.014 0.804 1.00 0.00 N
HETATM 225 H THR A 39 87.670 48.647 1.024 1.00 0.00 H
HETATM 226 CA THR A 39 89.728 48.491 1.196 1.00 0.00 C
HETATM 227 C THR A 39 90.665 48.868 0.068 1.00 0.00 C
HETATM 228 O THR A 39 91.941 48.703 0.135 1.00 0.00 O
HETATM 229 CB THR A 39 90.427 47.585 2.058 1.00 0.00 B
HETATM 230 N M3L A 40 89.997 49.376 -0.958 1.00 0.00 N
HETATM 231 H M3L A 40 88.972 49.511 -1.012 1.00 0.00 H
HETATM 232 CA M3L A 40 90.693 49.803 -2.148 1.00 0.00 C
HETATM 233 C M3L A 40 90.435 51.297 -2.376 1.00 0.00 C
HETATM 234 O M3L A 40 89.353 51.720 -2.532 1.00 0.00 O
HETATM 235 CB M3L A 40 90.242 49.043 -3.431 1.00 0.00 B
HETATM 236 N ARG A 41 91.462 52.074 -2.388 1.00 0.00 N
HETATM 237 H ARG A 41 92.338 51.735 -2.262 1.00 0.00 H
HETATM 238 CA ARG A 41 91.427 53.538 -2.591 1.00 0.00 C
HETATM 239 C ARG A 41 92.761 54.166 -3.022 1.00 0.00 C
HETATM 240 O ARG A 41 93.830 53.842 -2.537 1.00 0.00 O
HETATM 241 CB ARG A 41 91.164 54.105 -1.123 1.00 0.00 B
HETATM 242 N PRO A 42 92.664 55.070 -3.943 1.00 0.00 N
HETATM 243 CA PRO A 42 93.819 55.795 -4.499 1.00 0.00 C
HETATM 244 C PRO A 42 94.325 56.775 -3.499 1.00 0.00 C
HETATM 245 O PRO A 42 93.589 57.360 -2.905 1.00 0.00 O
HETATM 246 CB PRO A 42 93.421 56.598 -5.723 1.00 0.00 B
HETATM 247 N ARG A 43 95.599 56.931 -3.335 1.00 0.00 N
HETATM 248 H ARG A 43 96.196 56.461 -3.814 1.00 0.00 H
HETATM 249 CA ARG A 43 96.285 57.823 -2.422 1.00 0.00 C
HETATM 250 C ARG A 43 95.951 59.248 -2.672 1.00 0.00 C
HETATM 251 O ARG A 43 96.040 60.057 -1.805 1.00 0.00 O
HETATM 252 CB ARG A 43 97.870 57.647 -2.460 1.00 0.00 B
HETATM 253 N PHE A 44 95.571 59.523 -3.877 1.00 0.00 N
HETATM 254 H PHE A 44 95.503 58.872 -4.576 1.00 0.00 H
HETATM 255 CA PHE A 44 95.200 60.830 -4.327 1.00 0.00 C
HETATM 256 C PHE A 44 93.691 61.024 -4.278 1.00 0.00 C
HETATM 257 O PHE A 44 93.137 62.088 -4.443 1.00 0.00 O
HETATM 258 CB PHE A 44 95.703 61.014 -5.803 1.00 0.00 B
HETATM 259 N LEU A 45 93.055 59.970 -4.048 1.00 0.00 N
HETATM 260 H LEU A 45 93.505 59.114 -3.915 1.00 0.00 H
HETATM 261 CA LEU A 45 91.599 59.938 -3.960 1.00 0.00 C
HETATM 262 C LEU A 45 91.023 60.792 -2.801 1.00 0.00 C
HETATM 263 O LEU A 45 90.124 61.454 -2.953 1.00 0.00 O
HETATM 264 CB LEU A 45 91.180 58.438 -3.781 1.00 0.00 B
HETATM 265 N PRO A 46 91.570 60.757 -1.650 1.00 0.00 N
HETATM 266 CA PRO A 46 91.163 61.502 -0.408 1.00 0.00 C
HETATM 267 C PRO A 46 91.357 62.999 -0.599 1.00 0.00 C
HETATM 268 O PRO A 46 90.569 63.715 -0.265 1.00 0.00 O
HETATM 269 CB PRO A 46 91.971 60.904 0.686 1.00 0.00 B
HETATM 270 N GLU A 47 92.426 63.442 -1.144 1.00 0.00 N
HETATM 271 H GLU A 47 93.065 62.867 -1.413 1.00 0.00 H
HETATM 272 CA GLU A 47 92.798 64.845 -1.417 1.00 0.00 C
HETATM 273 C GLU A 47 91.585 65.406 -2.215 1.00 0.00 C
HETATM 274 O GLU A 47 91.187 66.524 -2.109 1.00 0.00 O
HETATM 275 CB GLU A 47 94.058 64.970 -2.255 1.00 0.00 B
HETATM 276 N LEU A 48 91.021 64.598 -3.011 1.00 0.00 N
HETATM 277 H LEU A 48 91.346 63.699 -3.097 1.00 0.00 H
HETATM 278 CA LEU A 48 89.841 64.936 -3.867 1.00 0.00 C
HETATM 279 C LEU A 48 88.534 65.272 -3.050 1.00 0.00 C
HETATM 280 O LEU A 48 87.881 66.236 -3.220 1.00 0.00 O
HETATM 281 CB LEU A 48 89.614 63.687 -4.772 1.00 0.00 B
HETATM 282 N ALA A 49 88.183 64.453 -2.168 1.00 0.00 N
HETATM 283 H ALA A 49 88.713 63.678 -2.032 1.00 0.00 H
HETATM 284 CA ALA A 49 86.960 64.591 -1.279 1.00 0.00 C
HETATM 285 C ALA A 49 86.950 65.843 -0.418 1.00 0.00 C
HETATM 286 O ALA A 49 85.957 66.472 -0.292 1.00 0.00 O
HETATM 287 CB ALA A 49 86.813 63.296 -0.548 1.00 0.00 B
HETATM 288 N SER A 50 88.082 66.180 0.164 1.00 0.00 N
HETATM 289 H SER A 50 88.885 65.675 0.062 1.00 0.00 H
HETATM 290 CA SER A 50 88.285 67.346 1.034 1.00 0.00 C
HETATM 291 C SER A 50 88.169 68.675 0.232 1.00 0.00 C
HETATM 292 O SER A 50 87.577 69.607 0.595 1.00 0.00 O
HETATM 293 CB SER A 50 89.565 67.182 1.809 1.00 0.00 B
HETATM 294 N ALA A 51 88.754 68.729 -0.862 1.00 0.00 N
HETATM 295 H ALA A 51 89.235 67.980 -1.155 1.00 0.00 H
HETATM 296 CA ALA A 51 88.760 69.909 -1.779 1.00 0.00 C
HETATM 297 C ALA A 51 87.390 70.283 -2.265 1.00 0.00 C
HETATM 298 O ALA A 51 87.007 71.473 -2.294 1.00 0.00 O
HETATM 299 CB ALA A 51 89.586 69.632 -3.034 1.00 0.00 B
HETATM 300 N LEU A 52 86.677 69.236 -2.644 1.00 0.00 N
HETATM 301 H LEU A 52 86.989 68.279 -2.621 1.00 0.00 H
HETATM 302 CA LEU A 52 85.329 69.364 -3.145 1.00 0.00 C
HETATM 303 C LEU A 52 84.306 69.809 -2.077 1.00 0.00 C
HETATM 304 O LEU A 52 83.431 70.505 -2.311 1.00 0.00 O
HETATM 305 CB LEU A 52 84.770 67.837 -3.685 1.00 0.00 B
HETATM 306 N GLY A 53 84.447 69.388 -0.909 1.00 0.00 N
HETATM 307 H GLY A 53 85.156 68.829 -0.721 1.00 0.00 H
HETATM 308 CA GLY A 53 83.569 69.697 0.255 1.00 0.00 C
HETATM 309 C GLY A 53 82.415 68.664 0.239 1.00 0.00 C
HETATM 310 O GLY A 53 81.274 68.946 -0.027 1.00 0.00 O
HETATM 311 N VAL A 54 82.753 67.470 0.529 1.00 0.00 N
HETATM 312 H VAL A 54 83.676 67.245 0.744 1.00 0.00 H
HETATM 313 CA VAL A 54 81.797 66.328 0.570 1.00 0.00 C
HETATM 314 C VAL A 54 82.051 65.429 1.821 1.00 0.00 C
HETATM 315 O VAL A 54 82.930 64.698 1.901 1.00 0.00 O
HETATM 316 CB VAL A 54 82.053 65.546 -0.685 1.00 0.00 B
HETATM 317 N SER A 55 81.258 65.512 2.784 1.00 0.00 N
HETATM 318 H SER A 55 80.552 66.104 2.719 1.00 0.00 H
HETATM 319 CA SER A 55 81.328 64.732 4.071 1.00 0.00 C
HETATM 320 C SER A 55 81.050 63.299 3.820 1.00 0.00 C
HETATM 321 O SER A 55 80.005 62.912 3.638 1.00 0.00 O
HETATM 322 CB SER A 55 80.658 65.487 5.299 1.00 0.00 B
HETATM 323 N VAL A 56 82.017 62.536 3.817 1.00 0.00 N
HETATM 324 H VAL A 56 82.864 62.850 3.964 1.00 0.00 H
HETATM 325 CA VAL A 56 81.954 61.124 3.596 1.00 0.00 C
HETATM 326 C VAL A 56 83.003 60.297 4.332 1.00 0.00 C
HETATM 327 O VAL A 56 84.097 60.294 3.959 1.00 0.00 O
HETATM 328 CB VAL A 56 82.011 60.790 2.098 1.00 0.00 B
HETATM 329 N ASP A 57 82.635 59.605 5.380 1.00 0.00 N
HETATM 330 H ASP A 57 81.755 59.610 5.681 1.00 0.00 H
HETATM 331 CA ASP A 57 83.486 58.742 6.229 1.00 0.00 C
HETATM 332 C ASP A 57 84.127 57.616 5.388 1.00 0.00 C
HETATM 333 O ASP A 57 85.283 57.304 5.468 1.00 0.00 O
HETATM 334 CB ASP A 57 82.577 58.088 7.299 1.00 0.00 B
HETATM 335 N TRP A 58 83.345 57.024 4.587 1.00 0.00 N
HETATM 336 H TRP A 58 82.416 57.277 4.522 1.00 0.00 H
HETATM 337 CA TRP A 58 83.758 55.915 3.692 1.00 0.00 C
HETATM 338 C TRP A 58 84.864 56.352 2.699 1.00 0.00 C
HETATM 339 O TRP A 58 85.854 55.613 2.389 1.00 0.00 O
HETATM 340 CB TRP A 58 82.597 55.258 2.881 1.00 0.00 B
HETATM 341 N LEU A 59 84.665 57.569 2.217 1.00 0.00 N
HETATM 342 H LEU A 59 83.870 58.167 2.468 1.00 0.00 H
HETATM 343 CA LEU A 59 85.599 58.184 1.250 1.00 0.00 C
HETATM 344 C LEU A 59 87.088 58.343 1.710 1.00 0.00 C
HETATM 345 O LEU A 59 88.001 58.165 1.008 1.00 0.00 O
HETATM 346 CB LEU A 59 85.079 59.548 0.862 1.00 0.00 B
HETATM 347 N LEU A 60 87.300 58.682 2.904 1.00 0.00 N
HETATM 348 H LEU A 60 86.568 58.828 3.471 1.00 0.00 H
HETATM 349 CA LEU A 60 88.651 58.885 3.538 1.00 0.00 C
HETATM 350 C LEU A 60 88.705 58.378 4.934 1.00 0.00 C
HETATM 351 O LEU A 60 88.153 58.961 5.864 1.00 0.00 O
HETATM 352 CB LEU A 60 89.071 60.358 3.367 1.00 0.00 B
HETATM 353 N ASN A 61 89.388 57.283 5.046 1.00 0.00 N
HETATM 354 H ASN A 61 89.837 56.815 4.296 1.00 0.00 H
HETATM 355 CA ASN A 61 89.563 56.624 6.298 1.00 0.00 C
HETATM 356 C ASN A 61 90.900 55.788 6.343 1.00 0.00 C
HETATM 357 O ASN A 61 91.135 54.864 7.147 1.00 0.00 O
HETATM 358 CB ASN A 61 88.498 55.841 6.830 1.00 0.00 B
HETATM 359 N GLY A 62 91.761 56.145 5.458 1.00 0.00 N
HETATM 360 H GLY A 62 91.575 56.893 4.809 1.00 0.00 H
HETATM 361 CA GLY A 62 93.102 55.473 5.328 1.00 0.00 C
HETATM 362 C GLY A 62 93.351 55.323 3.863 1.00 0.00 C
HETATM 363 O GLY A 62 93.957 54.495 3.463 1.00 0.00 O
HETATM 364 N THR A 63 92.869 56.147 3.087 1.00 0.00 N
HETATM 365 H THR A 63 92.384 56.817 3.410 1.00 0.00 H
HETATM 366 CA THR A 63 92.993 56.169 1.647 1.00 0.00 C
HETATM 367 O THR A 63 91.051 57.175 2.486 1.00 0.00 O
HETATM 368 CB THR A 63 94.399 55.690 1.324 1.00 0.00 B
TER 369 THR A 63
In [79]:
In [89]:
fileName = file
In [91]:
import fileinput
with fileinput.FileInput(fileName, inplace=True, backup='.bak') as file:
for line in file:
if len(line) > 25:
i = int(line[22:26])
chain = line[21]
res = seq_dic[chain][i-1]
tmp = list(line)
tmp[17:20] = inv_code_map[res]
if line[:6] == "HETATM":
tmp[:6] = "ATOM "
print("".join(tmp), end='')
In [38]:
a = open(file).read().split("ENDMDL")
assert a[-1] == "\nEND\n"
In [47]:
a[0]
Out[47]:
'REMARK 1 CREATED WITH OPENMM 7.2.1, 2018-12-11\nMODEL 1\nHETATM 1 CA NGP A 1 34.091 11.111 -5.365 1.00 0.00 C \nHETATM 2 C NGP A 1 35.029 12.137 -6.087 1.00 0.00 C \nHETATM 3 O NGP A 1 35.807 11.834 -6.999 1.00 0.00 O \nHETATM 4 CB NGP A 1 34.525 10.699 -3.983 1.00 0.00 B \nHETATM 5 N NGP A 2 34.928 13.350 -5.651 1.00 0.00 N \nHETATM 6 H NGP A 2 34.302 13.595 -4.917 1.00 0.00 H \nHETATM 7 CA NGP A 2 35.735 14.487 -6.205 1.00 0.00 C \nHETATM 8 C NGP A 2 37.151 14.041 -5.750 1.00 0.00 C \nHETATM 9 O NGP A 2 38.182 14.046 -6.577 1.00 0.00 O \nHETATM 10 CB NGP A 2 35.233 15.911 -5.895 1.00 0.00 B \nHETATM 11 N NGP A 3 37.163 13.661 -4.416 1.00 0.00 N \nHETATM 12 H NGP A 3 36.333 13.658 -3.749 1.00 0.00 H \nHETATM 13 CA NGP A 3 38.414 13.195 -3.760 1.00 0.00 C \nHETATM 14 C NGP A 3 38.429 11.773 -3.139 1.00 0.00 C \nHETATM 15 O NGP A 3 37.737 11.403 -2.079 1.00 0.00 O \nHETATM 16 CB NGP A 3 38.743 14.238 -2.528 1.00 0.00 B \nHETATM 17 N NGP A 4 39.236 10.998 -3.832 1.00 0.00 N \nHETATM 18 H NGP A 4 39.795 11.297 -4.687 1.00 0.00 H \nHETATM 19 CA NGP A 4 39.402 9.596 -3.417 1.00 0.00 C \nHETATM 20 C NGP A 4 39.964 9.521 -1.986 1.00 0.00 C \nHETATM 21 O NGP A 4 39.572 8.650 -1.076 1.00 0.00 O \nHETATM 22 CB NGP A 4 40.291 8.760 -4.354 1.00 0.00 B \nHETATM 23 N NGP A 5 40.888 10.458 -1.822 1.00 0.00 N \nHETATM 24 H NGP A 5 41.205 11.160 -2.556 1.00 0.00 H \nHETATM 25 CA NGP A 5 41.558 10.570 -0.528 1.00 0.00 C \nHETATM 26 C NGP A 5 43.124 10.807 -0.850 1.00 0.00 C \nHETATM 27 O NGP A 5 43.974 10.635 -0.067 1.00 0.00 O \nHETATM 28 CB NGP A 5 41.231 9.703 0.555 1.00 0.00 B \nHETATM 29 N NGP A 6 43.471 11.203 -2.019 1.00 0.00 N \nHETATM 30 H NGP A 6 42.787 11.342 -2.650 1.00 0.00 H \nHETATM 31 CA NGP A 6 44.917 11.487 -2.526 1.00 0.00 C \nHETATM 32 C NGP A 6 45.655 12.523 -1.737 1.00 0.00 C \nHETATM 33 O NGP A 6 46.876 12.489 -1.545 1.00 0.00 O \nHETATM 34 CB NGP A 6 44.772 12.217 -3.984 1.00 0.00 B \nHETATM 35 N NGP A 7 44.879 13.436 -1.293 1.00 0.00 N \nHETATM 36 H NGP A 7 43.897 13.463 -1.449 1.00 0.00 H \nHETATM 37 CA NGP A 7 45.381 14.523 -0.513 1.00 0.00 C \nHETATM 38 C NGP A 7 46.743 15.106 -0.737 1.00 0.00 C \nHETATM 39 O NGP A 7 47.324 15.626 0.176 1.00 0.00 O \nHETATM 40 CB NGP A 7 45.383 14.082 1.016 1.00 0.00 B \nHETATM 41 N NGP A 8 47.228 15.003 -1.973 1.00 0.00 N \nHETATM 42 H NGP A 8 46.762 14.585 -2.709 1.00 0.00 H \nHETATM 43 CA NGP A 8 48.521 15.497 -2.406 1.00 0.00 C \nHETATM 44 C NGP A 8 48.513 17.027 -2.141 1.00 0.00 C \nHETATM 45 O NGP A 8 47.686 17.787 -2.561 1.00 0.00 O \nHETATM 46 CB NGP A 8 49.168 15.337 -3.786 1.00 0.00 B \nHETATM 47 N NGP A 9 49.455 17.445 -1.436 1.00 0.00 N \nHETATM 48 H NGP A 9 50.124 16.832 -1.097 1.00 0.00 H \nHETATM 49 CA NGP A 9 49.626 18.872 -1.067 1.00 0.00 C \nHETATM 50 C NGP A 9 51.125 19.055 -0.871 1.00 0.00 C \nHETATM 51 O NGP A 9 51.687 18.843 0.254 1.00 0.00 O \nHETATM 52 CB NGP A 9 48.947 19.536 0.137 1.00 0.00 B \nHETATM 53 N NGP A 10 51.747 19.451 -1.997 1.00 0.00 N \nHETATM 54 H NGP A 10 51.296 19.622 -2.904 1.00 0.00 H \nHETATM 55 CA NGP A 10 53.186 19.686 -2.038 1.00 0.00 C \nHETATM 56 C NGP A 10 53.832 20.791 -1.212 1.00 0.00 C \nHETATM 57 O NGP A 10 53.364 21.910 -1.160 1.00 0.00 O \nHETATM 58 CB NGP A 10 53.609 19.950 -3.485 1.00 0.00 B \nHETATM 59 N NGP A 11 54.914 20.441 -0.576 1.00 0.00 N \nHETATM 60 H NGP A 11 55.294 19.540 -0.618 1.00 0.00 H \nHETATM 61 CA NGP A 11 55.689 21.349 0.274 1.00 0.00 C \nHETATM 62 C NGP A 11 56.477 22.634 -0.302 1.00 0.00 C \nHETATM 63 O NGP A 11 56.727 22.914 -1.451 1.00 0.00 O \nHETATM 64 CB NGP A 11 56.646 20.256 0.690 1.00 0.00 B \nHETATM 65 N NGP A 12 56.856 23.399 0.530 1.00 0.00 N \nHETATM 66 H NGP A 12 56.656 23.174 1.457 1.00 0.00 H \nHETATM 67 CA NGP A 12 57.621 24.678 0.181 1.00 0.00 C \nHETATM 68 C NGP A 12 59.054 24.676 0.659 1.00 0.00 C \nHETATM 69 O NGP A 12 59.252 24.665 1.737 1.00 0.00 O \nHETATM 70 CB NGP A 12 57.040 26.048 0.822 1.00 0.00 B \nHETATM 71 N NGP A 13 60.038 24.688 -0.176 1.00 0.00 N \nHETATM 72 H NGP A 13 59.881 24.698 -1.046 1.00 0.00 H \nHETATM 73 CA NGP A 13 61.487 24.688 0.087 1.00 0.00 C \nHETATM 74 C NGP A 13 61.898 25.932 0.824 1.00 0.00 C \nHETATM 75 O NGP A 13 62.748 25.938 1.699 1.00 0.00 O \nHETATM 76 CB NGP A 13 62.041 24.154 -1.090 1.00 0.00 B \nHETATM 77 N IGL A 14 61.272 26.975 0.444 1.00 0.00 N \nHETATM 78 H IGL A 14 60.589 26.972 -0.262 1.00 0.00 H \nHETATM 79 CA IGL A 14 61.512 28.271 1.022 1.00 0.00 C \nHETATM 80 C IGL A 14 60.958 29.647 0.417 1.00 0.00 C \nHETATM 81 O IGL A 14 59.824 30.053 0.466 1.00 0.00 O \nHETATM 82 N NGP A 15 61.793 30.342 -0.148 1.00 0.00 N \nHETATM 83 H NGP A 15 62.709 30.016 -0.187 1.00 0.00 H \nHETATM 84 CA NGP A 15 61.461 31.687 -0.789 1.00 0.00 C \nHETATM 85 C NGP A 15 62.486 31.778 -1.951 1.00 0.00 C \nHETATM 86 O NGP A 15 63.628 31.361 -1.881 1.00 0.00 O \nHETATM 87 CB NGP A 15 62.258 32.609 0.381 1.00 0.00 B \nHETATM 88 N NGP A 16 62.043 32.332 -3.010 1.00 0.00 N \nHETATM 89 H NGP A 16 61.124 32.669 -3.066 1.00 0.00 H \nHETATM 90 CA NGP A 16 62.860 32.517 -4.236 1.00 0.00 C \nHETATM 91 C NGP A 16 63.856 33.725 -4.010 1.00 0.00 C \nHETATM 92 O NGP A 16 63.523 34.806 -4.086 1.00 0.00 O \nHETATM 93 CB NGP A 16 62.013 32.860 -5.497 1.00 0.00 B \nHETATM 94 N NGP A 17 65.079 33.505 -3.733 1.00 0.00 N \nHETATM 95 H NGP A 17 65.350 32.635 -3.672 1.00 0.00 H \nHETATM 96 CA NGP A 17 66.188 34.528 -3.481 1.00 0.00 C \nHETATM 97 C NGP A 17 65.633 35.950 -3.468 1.00 0.00 C \nHETATM 98 O NGP A 17 65.996 36.761 -4.256 1.00 0.00 O \nHETATM 99 CB NGP A 17 67.366 34.329 -4.448 1.00 0.00 B \nHETATM 100 N NGP A 18 64.749 36.219 -2.553 1.00 0.00 N \nHETATM 101 H NGP A 18 64.459 35.566 -1.917 1.00 0.00 H \nHETATM 102 CA NGP A 18 64.088 37.523 -2.367 1.00 0.00 C \nHETATM 103 C NGP A 18 63.958 38.327 -3.604 1.00 0.00 C \nHETATM 104 O NGP A 18 63.205 39.252 -3.622 1.00 0.00 O \nHETATM 105 CB NGP A 18 65.023 38.276 -1.372 1.00 0.00 B \nHETATM 106 N NGP A 19 64.713 37.945 -4.628 1.00 0.00 N \nHETATM 107 H NGP A 19 65.323 37.200 -4.614 1.00 0.00 H \nHETATM 108 CA NGP A 19 64.740 38.580 -5.915 1.00 0.00 C \nHETATM 109 C NGP A 19 65.683 37.794 -6.800 1.00 0.00 C \nHETATM 110 O NGP A 19 65.272 37.223 -7.729 1.00 0.00 O \nHETATM 111 CB NGP A 19 65.552 39.931 -5.332 1.00 0.00 B \nHETATM 112 N NGP A 20 66.952 37.786 -6.481 1.00 0.00 N \nHETATM 113 H NGP A 20 67.286 38.247 -5.732 1.00 0.00 H \nHETATM 114 CA NGP A 20 68.023 37.089 -7.200 1.00 0.00 C \nHETATM 115 C NGP A 20 69.320 37.818 -7.501 1.00 0.00 C \nHETATM 116 O NGP A 20 70.363 37.706 -6.796 1.00 0.00 O \nHETATM 117 CB NGP A 20 67.391 36.653 -8.532 1.00 0.00 B \nHETATM 118 N NGP A 21 69.221 38.562 -8.564 1.00 0.00 N \nHETATM 119 H NGP A 21 68.382 38.655 -9.133 1.00 0.00 H \nHETATM 120 CA NGP A 21 70.344 39.346 -9.032 1.00 0.00 C \nHETATM 121 C NGP A 21 70.417 40.705 -8.414 1.00 0.00 C \nHETATM 122 O NGP A 21 70.792 41.798 -9.095 1.00 0.00 O \nHETATM 123 CB NGP A 21 69.993 39.551 -10.594 1.00 0.00 B \nHETATM 124 N NGP A 22 70.050 40.599 -7.112 1.00 0.00 N \nHETATM 125 H NGP A 22 69.749 39.719 -6.563 1.00 0.00 H \nHETATM 126 CA NGP A 22 70.041 41.776 -6.318 1.00 0.00 C \nHETATM 127 C NGP A 22 71.241 41.739 -5.408 1.00 0.00 C \nHETATM 128 O NGP A 22 71.874 42.654 -5.347 1.00 0.00 O \nHETATM 129 CB NGP A 22 68.701 42.000 -5.665 1.00 0.00 B \nHETATM 130 N NGP A 23 71.531 40.659 -4.710 1.00 0.00 N \nHETATM 131 H NGP A 23 71.024 39.923 -4.759 1.00 0.00 H \nHETATM 132 CA NGP A 23 72.642 40.419 -3.773 1.00 0.00 C \nHETATM 133 C NGP A 23 73.866 40.207 -4.671 1.00 0.00 C \nHETATM 134 O NGP A 23 74.869 40.919 -4.659 1.00 0.00 O \nHETATM 135 CB NGP A 23 72.219 39.031 -3.118 1.00 0.00 B \nHETATM 136 N NGP A 24 73.751 39.214 -5.442 1.00 0.00 N \nHETATM 137 H NGP A 24 72.945 38.642 -5.452 1.00 0.00 H \nHETATM 138 CA NGP A 24 74.806 38.836 -6.381 1.00 0.00 C \nHETATM 139 C NGP A 24 75.293 39.907 -7.371 1.00 0.00 C \nHETATM 140 O NGP A 24 74.684 40.295 -8.198 1.00 0.00 O \nHETATM 141 CB NGP A 24 74.228 37.615 -7.327 1.00 0.00 B \nHETATM 142 N IGL A 25 76.406 40.365 -7.258 1.00 0.00 N \nHETATM 143 H IGL A 25 76.901 40.053 -6.591 1.00 0.00 H \nHETATM 144 CA IGL A 25 77.046 41.395 -8.109 1.00 0.00 C \nHETATM 145 C IGL A 25 76.729 42.849 -7.988 1.00 0.00 C \nHETATM 146 O IGL A 25 76.833 43.521 -8.903 1.00 0.00 O \nHETATM 147 N NGP A 26 76.345 43.305 -6.836 1.00 0.00 N \nHETATM 148 H NGP A 26 76.265 42.764 -6.099 1.00 0.00 H \nHETATM 149 CA NGP A 26 75.990 44.673 -6.510 1.00 0.00 C \nHETATM 150 C NGP A 26 76.565 45.212 -5.188 1.00 0.00 C \nHETATM 151 O NGP A 26 75.984 45.046 -4.167 1.00 0.00 O \nHETATM 152 CB NGP A 26 74.400 44.893 -6.499 1.00 0.00 B \nHETATM 153 N NGP A 27 77.718 45.860 -5.245 1.00 0.00 N \nHETATM 154 H NGP A 27 78.190 45.996 -6.069 1.00 0.00 H \nHETATM 155 CA NGP A 27 78.443 46.457 -4.090 1.00 0.00 C \nHETATM 156 C NGP A 27 79.741 47.256 -4.390 1.00 0.00 C \nHETATM 157 O NGP A 27 80.849 46.725 -4.865 1.00 0.00 O \nHETATM 158 CB NGP A 27 78.869 45.462 -3.036 1.00 0.00 B \nHETATM 159 N NGP A 28 79.569 48.539 -4.097 1.00 0.00 N \nHETATM 160 H NGP A 28 78.679 48.968 -3.713 1.00 0.00 H \nHETATM 161 CA NGP A 28 80.679 49.486 -4.305 1.00 0.00 C \nHETATM 162 C NGP A 28 80.194 50.878 -4.603 1.00 0.00 C \nHETATM 163 O NGP A 28 79.441 51.149 -5.546 1.00 0.00 O \nHETATM 164 CB NGP A 28 81.341 48.914 -5.700 1.00 0.00 B \nHETATM 165 N NGP A 29 80.650 51.743 -3.772 1.00 0.00 N \nHETATM 166 H NGP A 29 81.261 51.526 -3.012 1.00 0.00 H \nHETATM 167 CA NGP A 29 80.307 53.134 -3.876 1.00 0.00 C \nHETATM 168 C NGP A 29 81.540 54.012 -4.000 1.00 0.00 C \nHETATM 169 O NGP A 29 82.675 53.622 -3.696 1.00 0.00 O \nHETATM 170 CB NGP A 29 79.537 53.489 -2.548 1.00 0.00 B \nHETATM 171 N NGP A 30 81.281 55.203 -4.454 1.00 0.00 N \nHETATM 172 H NGP A 30 80.368 55.520 -4.699 1.00 0.00 H \nHETATM 173 CA NGP A 30 82.316 56.203 -4.650 1.00 0.00 C \nHETATM 174 C NGP A 30 83.224 56.527 -3.447 1.00 0.00 C \nHETATM 175 O NGP A 30 84.375 56.516 -3.525 1.00 0.00 O \nHETATM 176 CB NGP A 30 81.682 57.475 -5.269 1.00 0.00 B \nHETATM 177 N NGP A 31 82.673 56.816 -2.343 1.00 0.00 N \nHETATM 178 H NGP A 31 81.748 56.827 -2.280 1.00 0.00 H \nHETATM 179 CA NGP A 31 83.365 57.155 -1.071 1.00 0.00 C \nHETATM 180 C NGP A 31 84.015 55.911 -0.457 1.00 0.00 C \nHETATM 181 O NGP A 31 85.064 55.944 0.333 1.00 0.00 O \nHETATM 182 CB NGP A 31 82.264 57.741 -0.186 1.00 0.00 B \nHETATM 183 N NGP A 32 83.361 54.824 -0.845 1.00 0.00 N \nHETATM 184 H NGP A 32 82.518 54.799 -1.482 1.00 0.00 H \nHETATM 185 CA NGP A 32 83.807 53.517 -0.378 1.00 0.00 C \nHETATM 186 C NGP A 32 85.259 53.252 -0.891 1.00 0.00 C \nHETATM 187 O NGP A 32 86.281 52.779 -0.158 1.00 0.00 O \nHETATM 188 CB NGP A 32 82.866 52.481 -0.688 1.00 0.00 B \nHETATM 189 N NGP A 33 85.315 53.573 -2.166 1.00 0.00 N \nHETATM 190 H NGP A 33 84.495 53.957 -2.757 1.00 0.00 H \nHETATM 191 CA NGP A 33 86.604 53.399 -2.862 1.00 0.00 C \nHETATM 192 C NGP A 33 87.342 54.743 -2.684 1.00 0.00 C \nHETATM 193 O NGP A 33 88.365 54.922 -3.171 1.00 0.00 O \nHETATM 194 CB NGP A 33 86.616 52.894 -4.404 1.00 0.00 B \nHETATM 195 N NGP A 34 86.794 55.673 -1.975 1.00 0.00 N \nHETATM 196 H NGP A 34 85.973 55.531 -1.582 1.00 0.00 H \nHETATM 197 CA NGP A 34 87.337 57.034 -1.683 1.00 0.00 C \nHETATM 198 C NGP A 34 88.846 56.932 -1.331 1.00 0.00 C \nHETATM 199 O NGP A 34 89.345 56.862 -0.208 1.00 0.00 O \nHETATM 200 CB NGP A 34 86.553 57.870 -0.870 1.00 0.00 B \nHETATM 201 N NGP A 35 89.550 56.926 -2.323 1.00 0.00 N \nHETATM 202 H NGP A 35 89.152 56.985 -3.229 1.00 0.00 H \nHETATM 203 CA NGP A 35 91.012 56.833 -2.203 1.00 0.00 C \nHETATM 204 C NGP A 35 91.479 58.300 -2.326 1.00 0.00 C \nHETATM 205 O NGP A 35 91.824 58.828 -3.393 1.00 0.00 O \nHETATM 206 CB NGP A 35 91.664 56.032 -3.262 1.00 0.00 B \nHETATM 207 N NGP A 36 91.481 58.933 -1.206 1.00 0.00 N \nHETATM 208 H NGP A 36 91.206 58.510 -0.346 1.00 0.00 H \nHETATM 209 CA NGP A 36 91.889 60.346 -1.102 1.00 0.00 C \nHETATM 210 C NGP A 36 93.517 60.375 -1.133 1.00 0.00 C \nHETATM 211 O NGP A 36 94.135 59.611 -0.671 1.00 0.00 O \nHETATM 212 CB NGP A 36 91.039 60.738 0.020 1.00 0.00 B \nHETATM 213 N IGL A 37 94.185 61.277 -1.689 1.00 0.00 N \nHETATM 214 H IGL A 37 93.690 61.895 -2.061 1.00 0.00 H \nHETATM 215 CA IGL A 37 95.745 61.472 -1.823 1.00 0.00 C \nHETATM 216 C IGL A 37 95.720 62.601 -2.915 1.00 0.00 C \nHETATM 217 O IGL A 37 96.529 63.524 -3.006 1.00 0.00 O \nHETATM 218 N NGP A 38 94.773 62.495 -3.732 1.00 0.00 N \nHETATM 219 H NGP A 38 94.123 61.753 -3.659 1.00 0.00 H \nHETATM 220 CA NGP A 38 94.566 63.468 -4.851 1.00 0.00 C \nHETATM 221 C NGP A 38 93.407 64.507 -4.681 1.00 0.00 C \nHETATM 222 O NGP A 38 92.121 64.160 -4.541 1.00 0.00 O \nHETATM 223 CB NGP A 38 94.236 62.679 -6.216 1.00 0.00 B \nHETATM 224 N NGP A 39 93.906 65.783 -4.699 1.00 0.00 N \nHETATM 225 H NGP A 39 94.947 66.066 -4.812 1.00 0.00 H \nHETATM 226 CA NGP A 39 92.976 66.941 -4.552 1.00 0.00 C \nHETATM 227 C NGP A 39 93.646 68.293 -4.361 1.00 0.00 C \nHETATM 228 O NGP A 39 93.965 68.751 -5.095 1.00 0.00 O \nHETATM 229 CB NGP A 39 91.962 66.670 -3.322 1.00 0.00 B \nHETATM 230 N NGP A 40 93.846 68.910 -3.359 1.00 0.00 N \nHETATM 231 H NGP A 40 93.592 68.544 -2.768 1.00 0.00 H \nHETATM 232 CA NGP A 40 94.472 70.218 -3.000 1.00 0.00 C \nHETATM 233 C NGP A 40 96.000 70.218 -2.819 1.00 0.00 C \nHETATM 234 O NGP A 40 96.624 69.288 -2.362 1.00 0.00 O \nHETATM 235 CB NGP A 40 93.820 70.984 -1.764 1.00 0.00 B \nHETATM 236 N NGP A 41 96.577 71.286 -3.191 1.00 0.00 N \nHETATM 237 H NGP A 41 96.077 72.040 -3.560 1.00 0.00 H \nHETATM 238 CA NGP A 41 98.031 71.487 -3.103 1.00 0.00 C \nHETATM 239 C NGP A 41 98.471 72.607 -2.139 1.00 0.00 C \nHETATM 240 O NGP A 41 98.914 72.351 -1.025 1.00 0.00 O \nHETATM 241 CB NGP A 41 98.379 72.248 -4.560 1.00 0.00 B \nHETATM 242 N IPR A 42 98.336 73.848 -2.604 1.00 0.00 N \nHETATM 243 CA IPR A 42 98.695 75.070 -1.842 1.00 0.00 C \nHETATM 244 C IPR A 42 99.767 76.033 -2.339 1.00 0.00 C \nHETATM 245 O IPR A 42 101.094 75.775 -2.476 1.00 0.00 O \nHETATM 246 CB IPR A 42 99.085 74.485 -0.463 1.00 0.00 B \nHETATM 247 N NGP A 43 99.154 77.143 -2.600 1.00 0.00 N \nHETATM 248 H NGP A 43 98.088 77.354 -2.490 1.00 0.00 H \nHETATM 249 CA NGP A 43 99.980 78.201 -3.088 1.00 0.00 C \nHETATM 250 C NGP A 43 99.429 79.334 -2.163 1.00 0.00 C \nHETATM 251 O NGP A 43 98.338 79.912 -2.358 1.00 0.00 O \nHETATM 252 CB NGP A 43 99.710 78.606 -4.490 1.00 0.00 B \nHETATM 253 N NGP A 44 100.220 79.628 -1.160 1.00 0.00 N \nHETATM 254 H NGP A 44 101.103 79.165 -1.003 1.00 0.00 H \nHETATM 255 CA NGP A 44 99.881 80.680 -0.153 1.00 0.00 C \nHETATM 256 C NGP A 44 100.218 82.120 -0.634 1.00 0.00 C \nHETATM 257 O NGP A 44 101.241 82.479 -0.698 1.00 0.00 O \nHETATM 258 CB NGP A 44 100.977 80.333 0.910 1.00 0.00 B \nHETATM 259 N NGP A 45 99.333 82.925 -0.967 1.00 0.00 N \nHETATM 260 H NGP A 45 98.512 82.639 -0.916 1.00 0.00 H \nHETATM 261 CA NGP A 45 99.457 84.346 -1.456 1.00 0.00 C \nHETATM 262 C NGP A 45 99.690 85.256 -0.201 1.00 0.00 C \nHETATM 263 O NGP A 45 99.023 86.257 0.007 1.00 0.00 O \nHETATM 264 CB NGP A 45 98.074 84.531 -2.057 1.00 0.00 B \nHETATM 265 N IPR A 46 100.654 84.879 0.620 1.00 0.00 N \nHETATM 266 CA IPR A 46 101.040 85.607 1.883 1.00 0.00 C \nHETATM 267 C IPR A 46 101.396 87.120 1.764 1.00 0.00 C \nHETATM 268 O IPR A 46 101.199 87.897 2.561 1.00 0.00 O \nHETATM 269 CB IPR A 46 102.451 85.066 2.347 1.00 0.00 B \nHETATM 270 N NGP A 47 101.926 87.509 0.750 1.00 0.00 N \nHETATM 271 H NGP A 47 102.089 86.886 0.107 1.00 0.00 H \nHETATM 272 CA NGP A 47 102.338 88.915 0.451 1.00 0.00 C \nHETATM 273 C NGP A 47 102.627 89.047 -1.128 1.00 0.00 C \nHETATM 274 O NGP A 47 102.538 88.230 -1.894 1.00 0.00 O \nHETATM 275 CB NGP A 47 103.358 89.315 1.488 1.00 0.00 B \nHETATM 276 N NGP A 48 102.977 90.098 -1.581 1.00 0.00 N \nHETATM 277 H NGP A 48 103.052 90.761 -0.963 1.00 0.00 H \nHETATM 278 CA NGP A 48 103.295 90.412 -3.060 1.00 0.00 C \nHETATM 279 C NGP A 48 104.447 89.535 -3.527 1.00 0.00 C \nHETATM 280 O NGP A 48 104.577 89.300 -4.670 1.00 0.00 O \nHETATM 281 CB NGP A 48 103.573 91.847 -3.079 1.00 0.00 B \nHETATM 282 N NGP A 49 105.273 89.067 -2.610 1.00 0.00 N \nHETATM 283 H NGP A 49 105.172 89.261 -1.688 1.00 0.00 H \nHETATM 284 CA NGP A 49 106.443 88.201 -2.846 1.00 0.00 C \nHETATM 285 C NGP A 49 106.385 86.897 -1.957 1.00 0.00 C \nHETATM 286 O NGP A 49 105.941 86.883 -0.857 1.00 0.00 O \nHETATM 287 CB NGP A 49 107.689 89.086 -2.558 1.00 0.00 B \nHETATM 288 N NGP A 50 106.847 85.815 -2.468 1.00 0.00 N \nHETATM 289 H NGP A 50 107.209 85.829 -3.355 1.00 0.00 H \nHETATM 290 CA NGP A 50 106.880 84.455 -1.781 1.00 0.00 C \nHETATM 291 C NGP A 50 107.871 84.852 -0.602 1.00 0.00 C \nHETATM 292 O NGP A 50 108.164 84.202 0.330 1.00 0.00 O \nHETATM 293 CB NGP A 50 107.085 83.176 -2.599 1.00 0.00 B \nHETATM 294 N NGP A 51 108.374 85.935 -0.675 1.00 0.00 N \nHETATM 295 H NGP A 51 108.142 86.462 -1.425 1.00 0.00 H \nHETATM 296 CA NGP A 51 109.340 86.488 0.352 1.00 0.00 C \nHETATM 297 C NGP A 51 109.079 87.704 1.139 1.00 0.00 C \nHETATM 298 O NGP A 51 107.975 88.202 1.076 1.00 0.00 O \nHETATM 299 CB NGP A 51 110.590 87.114 -0.880 1.00 0.00 B \nHETATM 300 N NGP A 52 110.128 88.161 1.873 1.00 0.00 N \nHETATM 301 H NGP A 52 111.023 87.763 1.924 1.00 0.00 H \nHETATM 302 CA NGP A 52 110.094 89.318 2.707 1.00 0.00 C \nHETATM 303 C NGP A 52 109.816 90.708 2.116 1.00 0.00 C \nHETATM 304 O NGP A 52 109.107 91.632 2.675 1.00 0.00 O \nHETATM 305 CB NGP A 52 111.284 89.567 3.605 1.00 0.00 B \nHETATM 306 N IGL A 53 110.396 90.823 0.977 1.00 0.00 N \nHETATM 307 H IGL A 53 110.971 90.081 0.526 1.00 0.00 H \nHETATM 308 CA IGL A 53 110.257 92.068 0.238 1.00 0.00 C \nHETATM 309 C IGL A 53 111.516 92.833 -0.102 1.00 0.00 C \nHETATM 310 O IGL A 53 111.945 93.001 -1.261 1.00 0.00 O \nHETATM 311 N NGP A 54 112.090 93.289 0.941 1.00 0.00 N \nHETATM 312 H NGP A 54 111.749 93.157 1.876 1.00 0.00 H \nHETATM 313 CA NGP A 54 113.307 94.047 0.841 1.00 0.00 C \nHETATM 314 C NGP A 54 113.231 95.632 0.829 1.00 0.00 C \nHETATM 315 O NGP A 54 114.171 96.420 1.044 1.00 0.00 O \nHETATM 316 CB NGP A 54 114.257 93.666 -0.257 1.00 0.00 B \nHETATM 317 N NGP A 55 112.091 96.067 0.572 1.00 0.00 N \nHETATM 318 H NGP A 55 111.336 95.435 0.399 1.00 0.00 H \nHETATM 319 CA NGP A 55 111.802 97.544 0.513 1.00 0.00 C \nHETATM 320 C NGP A 55 112.282 98.247 1.768 1.00 0.00 C \nHETATM 321 O NGP A 55 111.550 98.715 2.632 1.00 0.00 O \nHETATM 322 CB NGP A 55 110.307 97.911 0.233 1.00 0.00 B \nHETATM 323 N NGP A 56 113.529 98.304 1.837 1.00 0.00 N \nHETATM 324 H NGP A 56 114.124 97.930 1.140 1.00 0.00 H \nHETATM 325 CA NGP A 56 114.187 98.931 2.957 1.00 0.00 C \nHETATM 326 C NGP A 56 114.301 100.496 2.926 1.00 0.00 C \nHETATM 327 O NGP A 56 114.518 101.081 1.988 1.00 0.00 O \nHETATM 328 CB NGP A 56 115.607 98.492 3.364 1.00 0.00 B \nHETATM 329 N NGP A 57 114.150 101.148 3.975 1.00 0.00 N \nHETATM 330 H NGP A 57 113.979 100.681 4.731 1.00 0.00 H \nHETATM 331 CA NGP A 57 114.218 102.649 4.147 1.00 0.00 C \nHETATM 332 C NGP A 57 115.364 102.890 5.119 1.00 0.00 C \nHETATM 333 O NGP A 57 115.368 102.462 6.239 1.00 0.00 O \nHETATM 334 CB NGP A 57 112.847 103.132 4.429 1.00 0.00 B \nHETATM 335 N NGP A 58 116.331 103.587 4.656 1.00 0.00 N \nHETATM 336 H NGP A 58 116.332 103.936 3.753 1.00 0.00 H \nHETATM 337 CA NGP A 58 117.522 103.928 5.425 1.00 0.00 C \nHETATM 338 C NGP A 58 118.151 105.121 4.528 1.00 0.00 C \nHETATM 339 O NGP A 58 119.338 105.319 4.275 1.00 0.00 O \nHETATM 340 CB NGP A 58 118.534 102.921 5.883 1.00 0.00 B \nHETATM 341 N NGP A 59 117.323 105.904 4.061 1.00 0.00 N \nHETATM 342 H NGP A 59 116.370 105.749 4.266 1.00 0.00 H \nHETATM 343 CA NGP A 59 117.715 107.102 3.181 1.00 0.00 C \nHETATM 344 C NGP A 59 118.052 108.380 3.948 1.00 0.00 C \nHETATM 345 O NGP A 59 117.268 108.943 4.501 1.00 0.00 O \nHETATM 346 CB NGP A 59 116.843 107.227 2.075 1.00 0.00 B \nHETATM 347 N NGP A 60 119.238 108.814 3.960 1.00 0.00 N \nHETATM 348 H NGP A 60 119.875 108.365 3.513 1.00 0.00 H \nHETATM 349 CA NGP A 60 119.757 110.020 4.638 1.00 0.00 C \nHETATM 350 C NGP A 60 119.930 111.052 3.547 1.00 0.00 C \nHETATM 351 O NGP A 60 120.355 110.750 2.421 1.00 0.00 O \nHETATM 352 CB NGP A 60 120.798 109.779 5.547 1.00 0.00 B \nHETATM 353 N NGP A 61 119.590 112.271 3.919 1.00 0.00 N \nHETATM 354 H NGP A 61 119.252 112.518 4.827 1.00 0.00 H \nHETATM 355 CA NGP A 61 119.673 113.409 3.028 1.00 0.00 C \nHETATM 356 C NGP A 61 120.899 114.186 2.850 1.00 0.00 C \nHETATM 357 O NGP A 61 120.994 115.187 3.485 1.00 0.00 O \nHETATM 358 CB NGP A 61 118.647 114.533 3.368 1.00 0.00 B \nHETATM 359 N IGL A 62 121.827 113.697 1.971 1.00 0.00 N \nHETATM 360 H IGL A 62 121.754 112.894 1.460 1.00 0.00 H \nHETATM 361 CA IGL A 62 123.080 114.285 1.647 1.00 0.00 C \nHETATM 362 C IGL A 62 122.984 115.327 0.578 1.00 0.00 C \nHETATM 363 O IGL A 62 122.816 114.974 -0.615 1.00 0.00 O \nHETATM 364 N NGP A 63 123.098 116.615 1.045 1.00 0.00 N \nHETATM 365 H NGP A 63 123.238 116.905 2.007 1.00 0.00 H \nHETATM 366 CA NGP A 63 123.030 117.776 0.191 1.00 0.00 C \nHETATM 367 O NGP A 63 123.621 119.889 1.035 1.00 0.00 O \nHETATM 368 CB NGP A 63 121.627 118.060 -0.190 1.00 0.00 B \nTER 369 NGP A 63\n'
In [46]:
a[1]
Out[46]:
'\nMODEL 2\nHETATM 1 CA NGP A 1 50.143 25.238 -8.137 1.00 0.00 C \nHETATM 2 C NGP A 1 49.227 26.365 -7.669 1.00 0.00 C \nHETATM 3 O NGP A 1 48.717 27.059 -8.502 1.00 0.00 O \nHETATM 4 CB NGP A 1 51.595 25.354 -7.362 1.00 0.00 B \nHETATM 5 N NGP A 2 49.042 26.522 -6.320 1.00 0.00 N \nHETATM 6 H NGP A 2 49.455 25.964 -5.648 1.00 0.00 H \nHETATM 7 CA NGP A 2 48.197 27.546 -5.649 1.00 0.00 C \nHETATM 8 C NGP A 2 49.057 28.549 -4.803 1.00 0.00 C \nHETATM 9 O NGP A 2 49.327 28.320 -3.764 1.00 0.00 O \nHETATM 10 CB NGP A 2 47.668 26.803 -4.263 1.00 0.00 B \nHETATM 11 N NGP A 3 49.473 29.658 -5.282 1.00 0.00 N \nHETATM 12 H NGP A 3 49.257 29.844 -6.121 1.00 0.00 H \nHETATM 13 CA NGP A 3 50.308 30.753 -4.627 1.00 0.00 C \nHETATM 14 C NGP A 3 51.479 29.972 -4.173 1.00 0.00 C \nHETATM 15 O NGP A 3 52.661 30.205 -4.576 1.00 0.00 O \nHETATM 16 CB NGP A 3 49.782 31.581 -3.493 1.00 0.00 B \nHETATM 17 N NGP A 4 51.112 29.047 -3.328 1.00 0.00 N \nHETATM 18 H NGP A 4 50.160 28.860 -3.003 1.00 0.00 H \nHETATM 19 CA NGP A 4 52.072 28.181 -2.766 1.00 0.00 C \nHETATM 20 C NGP A 4 53.207 28.809 -2.037 1.00 0.00 C \nHETATM 21 O NGP A 4 54.226 28.175 -1.881 1.00 0.00 O \nHETATM 22 CB NGP A 4 52.420 26.945 -3.514 1.00 0.00 B \nHETATM 23 N NGP A 5 52.998 30.068 -1.602 1.00 0.00 N \nHETATM 24 H NGP A 5 52.179 30.581 -1.728 1.00 0.00 H \nHETATM 25 CA NGP A 5 53.958 30.862 -0.876 1.00 0.00 C \nHETATM 26 C NGP A 5 55.041 31.786 -1.396 1.00 0.00 C \nHETATM 27 O NGP A 5 56.360 31.584 -1.227 1.00 0.00 O \nHETATM 28 CB NGP A 5 55.056 29.646 -0.415 1.00 0.00 B \nHETATM 29 N NGP A 6 54.445 32.798 -2.029 1.00 0.00 N \nHETATM 30 H NGP A 6 53.383 32.962 -2.166 1.00 0.00 H \nHETATM 31 CA NGP A 6 55.285 33.806 -2.609 1.00 0.00 C \nHETATM 32 C NGP A 6 55.878 33.271 -3.893 1.00 0.00 C \nHETATM 33 O NGP A 6 56.890 33.676 -4.295 1.00 0.00 O \nHETATM 34 CB NGP A 6 56.508 34.383 -1.784 1.00 0.00 B \nHETATM 35 N NGP A 7 55.221 32.355 -4.514 1.00 0.00 N \nHETATM 36 H NGP A 7 54.407 32.029 -4.189 1.00 0.00 H \nHETATM 37 CA NGP A 7 55.617 31.707 -5.765 1.00 0.00 C \nHETATM 38 C NGP A 7 54.423 32.110 -6.683 1.00 0.00 C \nHETATM 39 O NGP A 7 53.730 31.391 -7.129 1.00 0.00 O \nHETATM 40 CB NGP A 7 55.731 30.165 -5.678 1.00 0.00 B \nHETATM 41 N NGP A 8 54.213 33.276 -6.946 1.00 0.00 N \nHETATM 42 H NGP A 8 54.774 33.857 -6.586 1.00 0.00 H \nHETATM 43 CA NGP A 8 53.118 33.853 -7.806 1.00 0.00 C \nHETATM 44 C NGP A 8 53.721 34.523 -9.082 1.00 0.00 C \nHETATM 45 O NGP A 8 53.127 34.518 -10.182 1.00 0.00 O \nHETATM 46 CB NGP A 8 52.394 34.624 -6.740 1.00 0.00 B \nHETATM 47 N NGP A 9 54.912 35.095 -8.897 1.00 0.00 N \nHETATM 48 H NGP A 9 55.393 35.100 -8.010 1.00 0.00 H \nHETATM 49 CA NGP A 9 55.668 35.793 -9.988 1.00 0.00 C \nHETATM 50 C NGP A 9 57.158 35.613 -9.783 1.00 0.00 C \nHETATM 51 O NGP A 9 57.741 34.739 -10.254 1.00 0.00 O \nHETATM 52 CB NGP A 9 55.154 37.171 -9.565 1.00 0.00 B \nHETATM 53 N NGP A 10 57.749 36.464 -9.069 1.00 0.00 N \nHETATM 54 H NGP A 10 57.281 37.171 -8.690 1.00 0.00 H \nHETATM 55 CA NGP A 10 59.174 36.467 -8.752 1.00 0.00 C \nHETATM 56 C NGP A 10 59.461 36.786 -7.286 1.00 0.00 C \nHETATM 57 O NGP A 10 59.023 37.761 -6.793 1.00 0.00 O \nHETATM 58 CB NGP A 10 60.120 37.495 -9.564 1.00 0.00 B \nHETATM 59 N NGP A 11 60.209 35.937 -6.616 1.00 0.00 N \nHETATM 60 H NGP A 11 60.565 35.152 -7.014 1.00 0.00 H \nHETATM 61 CA NGP A 11 60.603 36.056 -5.195 1.00 0.00 C \nHETATM 62 C NGP A 11 62.138 35.808 -5.007 1.00 0.00 C \nHETATM 63 O NGP A 11 62.808 34.936 -5.652 1.00 0.00 O \nHETATM 64 CB NGP A 11 59.665 34.987 -4.478 1.00 0.00 B \nHETATM 65 N NGP A 12 62.665 36.599 -4.108 1.00 0.00 N \nHETATM 66 H NGP A 12 62.127 37.304 -3.588 1.00 0.00 H \nHETATM 67 CA NGP A 12 64.117 36.530 -3.770 1.00 0.00 C \nHETATM 68 C NGP A 12 64.026 35.579 -2.490 1.00 0.00 C \nHETATM 69 O NGP A 12 63.426 35.793 -1.459 1.00 0.00 O \nHETATM 70 CB NGP A 12 64.714 37.835 -3.314 1.00 0.00 B \nHETATM 71 N NGP A 13 64.639 34.531 -2.592 1.00 0.00 N \nHETATM 72 H NGP A 13 65.125 34.360 -3.424 1.00 0.00 H \nHETATM 73 CA NGP A 13 64.673 33.491 -1.482 1.00 0.00 C \nHETATM 74 C NGP A 13 65.508 33.726 -0.265 1.00 0.00 C \nHETATM 75 O NGP A 13 65.532 32.846 0.738 1.00 0.00 O \nHETATM 76 CB NGP A 13 65.114 32.141 -2.019 1.00 0.00 B \nHETATM 77 N IGL A 14 66.186 34.934 -0.387 1.00 0.00 N \nHETATM 78 H IGL A 14 66.170 35.645 -1.196 1.00 0.00 H \nHETATM 79 CA IGL A 14 67.050 35.371 0.663 1.00 0.00 C \nHETATM 80 C IGL A 14 68.518 34.881 0.293 1.00 0.00 C \nHETATM 81 O IGL A 14 69.273 35.566 -0.107 1.00 0.00 O \nHETATM 82 N NGP A 15 68.891 33.683 0.440 1.00 0.00 N \nHETATM 83 H NGP A 15 68.285 33.131 0.763 1.00 0.00 H \nHETATM 84 CA NGP A 15 70.255 33.020 0.142 1.00 0.00 C \nHETATM 85 C NGP A 15 71.274 32.964 1.314 1.00 0.00 C \nHETATM 86 O NGP A 15 70.959 32.738 2.476 1.00 0.00 O \nHETATM 87 CB NGP A 15 71.125 33.956 -0.905 1.00 0.00 B \nHETATM 88 N NGP A 16 72.497 33.175 0.970 1.00 0.00 N \nHETATM 89 H NGP A 16 72.753 33.359 0.033 1.00 0.00 H \nHETATM 90 CA NGP A 16 73.626 33.165 1.937 1.00 0.00 C \nHETATM 91 C NGP A 16 74.428 34.396 1.610 1.00 0.00 C \nHETATM 92 O NGP A 16 74.478 34.923 0.408 1.00 0.00 O \nHETATM 93 CB NGP A 16 74.452 31.769 1.861 1.00 0.00 B \nHETATM 94 N NGP A 17 75.048 34.830 2.714 1.00 0.00 N \nHETATM 95 H NGP A 17 75.010 34.406 3.684 1.00 0.00 H \nHETATM 96 CA NGP A 17 75.870 35.997 2.636 1.00 0.00 C \nHETATM 97 C NGP A 17 76.908 35.795 1.523 1.00 0.00 C \nHETATM 98 O NGP A 17 77.641 36.675 1.055 1.00 0.00 O \nHETATM 99 CB NGP A 17 76.645 36.449 3.678 1.00 0.00 B \nHETATM 100 N NGP A 18 76.944 34.615 1.121 1.00 0.00 N \nHETATM 101 H NGP A 18 76.355 33.906 1.498 1.00 0.00 H \nHETATM 102 CA NGP A 18 77.863 34.210 0.062 1.00 0.00 C \nHETATM 103 C NGP A 18 77.569 34.961 -1.211 1.00 0.00 C \nHETATM 104 O NGP A 18 78.456 35.379 -1.864 1.00 0.00 O \nHETATM 105 CB NGP A 18 77.714 32.698 -0.448 1.00 0.00 B \nHETATM 106 N NGP A 19 76.306 35.116 -1.537 1.00 0.00 N \nHETATM 107 H NGP A 19 75.594 34.780 -1.011 1.00 0.00 H \nHETATM 108 CA NGP A 19 75.803 35.807 -2.722 1.00 0.00 C \nHETATM 109 C NGP A 19 75.698 37.343 -2.349 1.00 0.00 C \nHETATM 110 O NGP A 19 75.542 38.263 -3.134 1.00 0.00 O \nHETATM 111 CB NGP A 19 74.183 35.529 -2.349 1.00 0.00 B \nHETATM 112 N NGP A 20 75.790 37.584 -1.133 1.00 0.00 N \nHETATM 113 H NGP A 20 75.919 36.844 -0.500 1.00 0.00 H \nHETATM 114 CA NGP A 20 75.713 38.984 -0.572 1.00 0.00 C \nHETATM 115 C NGP A 20 76.890 39.705 -1.163 1.00 0.00 C \nHETATM 116 O NGP A 20 76.829 40.856 -1.608 1.00 0.00 O \nHETATM 117 CB NGP A 20 75.438 39.360 0.828 1.00 0.00 B \nHETATM 118 N NGP A 21 77.954 38.993 -1.152 1.00 0.00 N \nHETATM 119 H NGP A 21 78.006 38.066 -0.793 1.00 0.00 H \nHETATM 120 CA NGP A 21 79.192 39.492 -1.671 1.00 0.00 C \nHETATM 121 C NGP A 21 79.213 39.816 -3.160 1.00 0.00 C \nHETATM 122 O NGP A 21 79.942 40.799 -3.685 1.00 0.00 O \nHETATM 123 CB NGP A 21 80.258 38.540 -1.310 1.00 0.00 B \nHETATM 124 N NGP A 22 78.397 38.963 -3.815 1.00 0.00 N \nHETATM 125 H NGP A 22 77.812 38.171 -3.392 1.00 0.00 H \nHETATM 126 CA NGP A 22 78.257 39.085 -5.254 1.00 0.00 C \nHETATM 127 C NGP A 22 77.316 40.078 -5.793 1.00 0.00 C \nHETATM 128 O NGP A 22 77.235 40.164 -6.997 1.00 0.00 O \nHETATM 129 CB NGP A 22 77.808 37.714 -5.824 1.00 0.00 B \nHETATM 130 N NGP A 23 76.617 40.819 -4.869 1.00 0.00 N \nHETATM 131 H NGP A 23 76.685 40.752 -3.899 1.00 0.00 H \nHETATM 132 CA NGP A 23 75.651 41.836 -5.168 1.00 0.00 C \nHETATM 133 C NGP A 23 76.234 43.270 -4.809 1.00 0.00 C \nHETATM 134 O NGP A 23 76.186 44.273 -5.519 1.00 0.00 O \nHETATM 135 CB NGP A 23 74.315 41.645 -4.652 1.00 0.00 B \nHETATM 136 N NGP A 24 76.785 43.331 -3.692 1.00 0.00 N \nHETATM 137 H NGP A 24 76.827 42.524 -3.120 1.00 0.00 H \nHETATM 138 CA NGP A 24 77.401 44.606 -3.162 1.00 0.00 C \nHETATM 139 C NGP A 24 78.568 44.997 -4.065 1.00 0.00 C \nHETATM 140 O NGP A 24 78.744 46.192 -4.470 1.00 0.00 O \nHETATM 141 CB NGP A 24 77.496 44.333 -1.765 1.00 0.00 B \nHETATM 142 N IGL A 25 79.354 43.956 -4.362 1.00 0.00 N \nHETATM 143 H IGL A 25 79.216 42.994 -4.035 1.00 0.00 H \nHETATM 144 CA IGL A 25 80.531 44.101 -5.214 1.00 0.00 C \nHETATM 145 C IGL A 25 81.632 44.436 -4.214 1.00 0.00 C \nHETATM 146 O IGL A 25 82.163 45.460 -4.237 1.00 0.00 O \nHETATM 147 N NGP A 26 81.954 43.544 -3.344 1.00 0.00 N \nHETATM 148 H NGP A 26 81.529 42.719 -3.326 1.00 0.00 H \nHETATM 149 CA NGP A 26 82.984 43.668 -2.296 1.00 0.00 C \nHETATM 150 C NGP A 26 84.361 44.021 -2.912 1.00 0.00 C \nHETATM 151 O NGP A 26 85.238 44.730 -2.370 1.00 0.00 O \nHETATM 152 CB NGP A 26 83.119 42.544 -1.381 1.00 0.00 B \nHETATM 153 N NGP A 27 84.518 43.507 -4.053 1.00 0.00 N \nHETATM 154 H NGP A 27 83.814 42.936 -4.491 1.00 0.00 H \nHETATM 155 CA NGP A 27 85.760 43.718 -4.814 1.00 0.00 C \nHETATM 156 C NGP A 27 85.874 43.207 -6.235 1.00 0.00 C \nHETATM 157 O NGP A 27 86.526 42.306 -6.588 1.00 0.00 O \nHETATM 158 CB NGP A 27 86.946 43.446 -3.829 1.00 0.00 B \nHETATM 159 N NGP A 28 85.226 43.809 -7.027 1.00 0.00 N \nHETATM 160 H NGP A 28 84.704 44.537 -6.743 1.00 0.00 H \nHETATM 161 CA NGP A 28 85.201 43.471 -8.431 1.00 0.00 C \nHETATM 162 C NGP A 28 85.915 44.524 -9.179 1.00 0.00 C \nHETATM 163 O NGP A 28 86.514 45.382 -8.561 1.00 0.00 O \nHETATM 164 CB NGP A 28 83.729 43.314 -8.888 1.00 0.00 B \nHETATM 165 N NGP A 29 85.833 44.428 -10.520 1.00 0.00 N \nHETATM 166 H NGP A 29 85.353 43.737 -11.019 1.00 0.00 H \nHETATM 167 CA NGP A 29 86.444 45.336 -11.435 1.00 0.00 C \nHETATM 168 C NGP A 29 86.069 46.775 -11.164 1.00 0.00 C \nHETATM 169 O NGP A 29 86.977 47.693 -10.936 1.00 0.00 O \nHETATM 170 CB NGP A 29 85.984 45.251 -12.971 1.00 0.00 B \nHETATM 171 N NGP A 30 84.713 46.937 -11.197 1.00 0.00 N \nHETATM 172 H NGP A 30 83.984 46.198 -11.382 1.00 0.00 H \nHETATM 173 CA NGP A 30 84.120 48.235 -10.964 1.00 0.00 C \nHETATM 174 C NGP A 30 84.421 48.955 -9.671 1.00 0.00 C \nHETATM 175 O NGP A 30 84.323 50.112 -9.626 1.00 0.00 O \nHETATM 176 CB NGP A 30 82.569 48.135 -11.167 1.00 0.00 B \nHETATM 177 N NGP A 31 84.789 48.238 -8.631 1.00 0.00 N \nHETATM 178 H NGP A 31 84.871 47.307 -8.668 1.00 0.00 H \nHETATM 179 CA NGP A 31 85.122 48.735 -7.292 1.00 0.00 C \nHETATM 180 C NGP A 31 86.401 49.561 -7.324 1.00 0.00 C \nHETATM 181 O NGP A 31 86.448 50.653 -6.731 1.00 0.00 O \nHETATM 182 CB NGP A 31 85.144 47.543 -6.319 1.00 0.00 B \nHETATM 183 N NGP A 32 87.430 49.006 -8.030 1.00 0.00 N \nHETATM 184 H NGP A 32 87.395 48.127 -8.508 1.00 0.00 H \nHETATM 185 CA NGP A 32 88.751 49.627 -8.193 1.00 0.00 C \nHETATM 186 C NGP A 32 88.579 51.022 -8.841 1.00 0.00 C \nHETATM 187 O NGP A 32 89.165 51.834 -8.468 1.00 0.00 O \nHETATM 188 CB NGP A 32 89.823 48.960 -8.876 1.00 0.00 B \nHETATM 189 N NGP A 33 87.765 51.269 -9.817 1.00 0.00 N \nHETATM 190 H NGP A 33 87.296 50.616 -10.119 1.00 0.00 H \nHETATM 191 CA NGP A 33 87.454 52.544 -10.574 1.00 0.00 C \nHETATM 192 C NGP A 33 87.027 53.522 -9.606 1.00 0.00 C \nHETATM 193 O NGP A 33 87.539 54.563 -9.653 1.00 0.00 O \nHETATM 194 CB NGP A 33 86.466 52.090 -11.671 1.00 0.00 B \nHETATM 195 N NGP A 34 86.082 53.155 -8.737 1.00 0.00 N \nHETATM 196 H NGP A 34 85.672 52.318 -8.700 1.00 0.00 H \nHETATM 197 CA NGP A 34 85.521 53.946 -7.717 1.00 0.00 C \nHETATM 198 C NGP A 34 86.560 54.575 -6.750 1.00 0.00 C \nHETATM 199 O NGP A 34 86.586 55.762 -6.444 1.00 0.00 O \nHETATM 200 CB NGP A 34 84.502 53.092 -6.937 1.00 0.00 B \nHETATM 201 N NGP A 35 87.409 53.747 -6.285 1.00 0.00 N \nHETATM 202 H NGP A 35 87.392 52.793 -6.532 1.00 0.00 H \nHETATM 203 CA NGP A 35 88.485 54.143 -5.343 1.00 0.00 C \nHETATM 204 C NGP A 35 89.632 54.925 -5.919 1.00 0.00 C \nHETATM 205 O NGP A 35 90.359 55.728 -5.246 1.00 0.00 O \nHETATM 206 CB NGP A 35 88.928 52.917 -4.544 1.00 0.00 B \nHETATM 207 N NGP A 36 89.767 54.665 -7.177 1.00 0.00 N \nHETATM 208 H NGP A 36 89.184 54.020 -7.720 1.00 0.00 H \nHETATM 209 CA NGP A 36 90.801 55.304 -7.925 1.00 0.00 C \nHETATM 210 C NGP A 36 90.743 56.824 -8.159 1.00 0.00 C \nHETATM 211 O NGP A 36 91.696 57.577 -7.964 1.00 0.00 O \nHETATM 212 CB NGP A 36 90.798 54.572 -9.378 1.00 0.00 B \nHETATM 213 N IGL A 37 89.604 57.243 -8.580 1.00 0.00 N \nHETATM 214 H IGL A 37 88.839 56.638 -8.737 1.00 0.00 H \nHETATM 215 CA IGL A 37 89.333 58.662 -8.866 1.00 0.00 C \nHETATM 216 C IGL A 37 89.266 59.258 -7.504 1.00 0.00 C \nHETATM 217 O IGL A 37 88.329 59.134 -6.775 1.00 0.00 O \nHETATM 218 N NGP A 38 90.286 59.906 -7.192 1.00 0.00 N \nHETATM 219 H NGP A 38 91.046 60.009 -7.780 1.00 0.00 H \nHETATM 220 CA NGP A 38 90.418 60.553 -5.931 1.00 0.00 C \nHETATM 221 C NGP A 38 90.097 62.099 -5.883 1.00 0.00 C \nHETATM 222 O NGP A 38 90.779 62.933 -6.286 1.00 0.00 O \nHETATM 223 CB NGP A 38 91.897 60.609 -5.532 1.00 0.00 B \nHETATM 224 N NGP A 39 89.046 62.449 -5.380 1.00 0.00 N \nHETATM 225 H NGP A 39 88.500 61.779 -5.055 1.00 0.00 H \nHETATM 226 CA NGP A 39 88.559 63.878 -5.241 1.00 0.00 C \nHETATM 227 C NGP A 39 89.502 64.557 -4.127 1.00 0.00 C \nHETATM 228 O NGP A 39 89.843 64.045 -3.213 1.00 0.00 O \nHETATM 229 CB NGP A 39 87.292 63.885 -4.971 1.00 0.00 B \nHETATM 230 N NGP A 40 89.909 65.718 -4.235 1.00 0.00 N \nHETATM 231 H NGP A 40 89.638 66.134 -4.972 1.00 0.00 H \nHETATM 232 CA NGP A 40 90.815 66.536 -3.272 1.00 0.00 C \nHETATM 233 C NGP A 40 89.788 67.504 -2.598 1.00 0.00 C \nHETATM 234 O NGP A 40 89.250 68.402 -3.160 1.00 0.00 O \nHETATM 235 CB NGP A 40 91.884 67.146 -4.088 1.00 0.00 B \nHETATM 236 N NGP A 41 89.541 67.293 -1.385 1.00 0.00 N \nHETATM 237 H NGP A 41 89.978 66.572 -0.932 1.00 0.00 H \nHETATM 238 CA NGP A 41 88.584 68.104 -0.560 1.00 0.00 C \nHETATM 239 C NGP A 41 88.964 68.376 0.932 1.00 0.00 C \nHETATM 240 O NGP A 41 88.398 67.762 1.910 1.00 0.00 O \nHETATM 241 CB NGP A 41 87.215 67.432 -0.714 1.00 0.00 B \nHETATM 242 N IPR A 42 89.936 69.312 1.068 1.00 0.00 N \nHETATM 243 CA IPR A 42 90.453 69.729 2.410 1.00 0.00 C \nHETATM 244 C IPR A 42 88.968 70.265 2.905 1.00 0.00 C \nHETATM 245 O IPR A 42 88.316 71.198 2.404 1.00 0.00 O \nHETATM 246 CB IPR A 42 91.442 70.613 2.848 1.00 0.00 B \nHETATM 247 N NGP A 43 88.465 69.651 3.896 1.00 0.00 N \nHETATM 248 H NGP A 43 88.994 68.902 4.300 1.00 0.00 H \nHETATM 249 CA NGP A 43 87.056 70.004 4.522 1.00 0.00 C \nHETATM 250 C NGP A 43 86.819 71.459 4.895 1.00 0.00 C \nHETATM 251 O NGP A 43 85.812 71.864 5.377 1.00 0.00 O \nHETATM 252 CB NGP A 43 87.129 69.096 5.929 1.00 0.00 B \nHETATM 253 N NGP A 44 87.776 72.225 4.659 1.00 0.00 N \nHETATM 254 H NGP A 44 88.592 71.902 4.271 1.00 0.00 H \nHETATM 255 CA NGP A 44 87.747 73.651 4.943 1.00 0.00 C \nHETATM 256 C NGP A 44 89.185 74.023 4.377 1.00 0.00 C \nHETATM 257 O NGP A 44 90.085 73.450 4.584 1.00 0.00 O \nHETATM 258 CB NGP A 44 87.721 73.823 6.564 1.00 0.00 B \nHETATM 259 N NGP A 45 89.368 74.994 3.662 1.00 0.00 N \nHETATM 260 H NGP A 45 88.646 75.459 3.495 1.00 0.00 H \nHETATM 261 CA NGP A 45 90.668 75.504 3.026 1.00 0.00 C \nHETATM 262 C NGP A 45 91.592 76.425 3.690 1.00 0.00 C \nHETATM 263 O NGP A 45 91.378 77.612 3.838 1.00 0.00 O \nHETATM 264 CB NGP A 45 90.003 76.500 1.827 1.00 0.00 B \nHETATM 265 N IPR A 46 92.621 75.843 4.080 1.00 0.00 N \nHETATM 266 CA IPR A 46 93.629 76.542 4.739 1.00 0.00 C \nHETATM 267 C IPR A 46 94.377 77.697 4.105 1.00 0.00 C \nHETATM 268 O IPR A 46 94.704 78.620 4.737 1.00 0.00 O \nHETATM 269 CB IPR A 46 94.684 75.606 5.361 1.00 0.00 B \nHETATM 270 N NGP A 47 94.636 77.615 2.846 1.00 0.00 N \nHETATM 271 H NGP A 47 94.376 76.874 2.336 1.00 0.00 H \nHETATM 272 CA NGP A 47 95.342 78.616 2.046 1.00 0.00 C \nHETATM 273 C NGP A 47 94.843 80.065 2.194 1.00 0.00 C \nHETATM 274 O NGP A 47 95.505 80.793 2.347 1.00 0.00 O \nHETATM 275 CB NGP A 47 95.249 78.396 0.416 1.00 0.00 B \nHETATM 276 N NGP A 48 93.668 80.454 2.145 1.00 0.00 N \nHETATM 277 H NGP A 48 93.138 79.869 2.022 1.00 0.00 H \nHETATM 278 CA NGP A 48 93.001 81.803 2.267 1.00 0.00 C \nHETATM 279 C NGP A 48 93.341 82.146 3.687 1.00 0.00 C \nHETATM 280 O NGP A 48 93.593 83.183 3.912 1.00 0.00 O \nHETATM 281 CB NGP A 48 91.577 81.694 1.947 1.00 0.00 B \nHETATM 282 N NGP A 49 93.342 81.248 4.628 1.00 0.00 N \nHETATM 283 H NGP A 49 93.142 80.415 4.447 1.00 0.00 H \nHETATM 284 CA NGP A 49 93.639 81.377 6.060 1.00 0.00 C \nHETATM 285 C NGP A 49 95.005 82.126 6.249 1.00 0.00 C \nHETATM 286 O NGP A 49 95.199 82.999 7.082 1.00 0.00 O \nHETATM 287 CB NGP A 49 93.819 79.954 6.674 1.00 0.00 B \nHETATM 288 N NGP A 50 95.936 81.758 5.453 1.00 0.00 N \nHETATM 289 H NGP A 50 95.783 81.056 4.782 1.00 0.00 H \nHETATM 290 CA NGP A 50 97.315 82.345 5.467 1.00 0.00 C \nHETATM 291 C NGP A 50 98.625 81.457 5.302 1.00 0.00 C \nHETATM 292 O NGP A 50 98.790 80.705 4.377 1.00 0.00 O \nHETATM 293 CB NGP A 50 97.402 82.880 6.983 1.00 0.00 B \nHETATM 294 N NGP A 51 99.545 81.573 6.222 1.00 0.00 N \nHETATM 295 H NGP A 51 99.416 82.182 6.968 1.00 0.00 H \nHETATM 296 CA NGP A 51 100.872 80.808 6.251 1.00 0.00 C \nHETATM 297 C NGP A 51 101.987 81.680 5.557 1.00 0.00 C \nHETATM 298 O NGP A 51 102.903 82.081 6.108 1.00 0.00 O \nHETATM 299 CB NGP A 51 100.887 79.577 5.439 1.00 0.00 B \nHETATM 300 N NGP A 52 101.879 81.958 4.341 1.00 0.00 N \nHETATM 301 H NGP A 52 101.143 81.638 3.897 1.00 0.00 H \nHETATM 302 CA NGP A 52 102.838 82.777 3.497 1.00 0.00 C \nHETATM 303 C NGP A 52 102.705 84.118 4.207 1.00 0.00 C \nHETATM 304 O NGP A 52 103.629 84.819 4.352 1.00 0.00 O \nHETATM 305 CB NGP A 52 102.637 82.795 2.098 1.00 0.00 B \nHETATM 306 N IGL A 53 101.536 84.448 4.641 1.00 0.00 N \nHETATM 307 H IGL A 53 100.795 83.886 4.525 1.00 0.00 H \nHETATM 308 CA IGL A 53 101.192 85.691 5.351 1.00 0.00 C \nHETATM 309 C IGL A 53 101.492 87.004 4.684 1.00 0.00 C \nHETATM 310 O IGL A 53 100.890 88.067 4.953 1.00 0.00 O \nHETATM 311 N NGP A 54 102.436 86.895 3.815 1.00 0.00 N \nHETATM 312 H NGP A 54 102.925 86.041 3.598 1.00 0.00 H \nHETATM 313 CA NGP A 54 102.877 88.028 3.061 1.00 0.00 C \nHETATM 314 C NGP A 54 103.537 89.231 3.792 1.00 0.00 C \nHETATM 315 O NGP A 54 103.159 90.301 3.563 1.00 0.00 O \nHETATM 316 CB NGP A 54 101.870 88.620 2.150 1.00 0.00 B \nHETATM 317 N NGP A 55 104.531 89.020 4.671 1.00 0.00 N \nHETATM 318 H NGP A 55 104.840 88.160 4.856 1.00 0.00 H \nHETATM 319 CA NGP A 55 105.299 90.037 5.484 1.00 0.00 C \nHETATM 320 C NGP A 55 106.608 90.547 4.999 1.00 0.00 C \nHETATM 321 O NGP A 55 107.609 89.905 5.157 1.00 0.00 O \nHETATM 322 CB NGP A 55 105.499 89.364 6.902 1.00 0.00 B \nHETATM 323 N NGP A 56 106.569 91.717 4.410 1.00 0.00 N \nHETATM 324 H NGP A 56 105.767 92.238 4.284 1.00 0.00 H \nHETATM 325 CA NGP A 56 107.713 92.387 3.870 1.00 0.00 C \nHETATM 326 C NGP A 56 107.864 93.766 4.248 1.00 0.00 C \nHETATM 327 O NGP A 56 107.783 93.984 5.396 1.00 0.00 O \nHETATM 328 CB NGP A 56 107.503 92.232 2.317 1.00 0.00 B \nHETATM 329 N NGP A 57 108.089 94.684 3.249 1.00 0.00 N \nHETATM 330 H NGP A 57 108.159 94.512 2.323 1.00 0.00 H \nHETATM 331 CA NGP A 57 108.262 96.072 3.391 1.00 0.00 C \nHETATM 332 C NGP A 57 109.464 96.691 4.067 1.00 0.00 C \nHETATM 333 O NGP A 57 110.597 96.442 3.620 1.00 0.00 O \nHETATM 334 CB NGP A 57 106.955 96.365 4.541 1.00 0.00 B \nHETATM 335 N NGP A 58 109.182 97.503 5.150 1.00 0.00 N \nHETATM 336 H NGP A 58 108.273 97.708 5.511 1.00 0.00 H \nHETATM 337 CA NGP A 58 110.185 98.200 5.952 1.00 0.00 C \nHETATM 338 C NGP A 58 109.793 99.615 6.079 1.00 0.00 C \nHETATM 339 O NGP A 58 108.680 99.839 5.984 1.00 0.00 O \nHETATM 340 CB NGP A 58 111.539 97.838 5.475 1.00 0.00 B \nHETATM 341 N NGP A 59 110.742 100.555 6.296 1.00 0.00 N \nHETATM 342 H NGP A 59 111.644 100.378 6.374 1.00 0.00 H \nHETATM 343 CA NGP A 59 110.574 101.978 6.449 1.00 0.00 C \nHETATM 344 C NGP A 59 110.951 102.641 5.137 1.00 0.00 C \nHETATM 345 O NGP A 59 112.057 102.517 4.601 1.00 0.00 O \nHETATM 346 CB NGP A 59 111.514 102.480 7.589 1.00 0.00 B \nHETATM 347 N NGP A 60 110.004 103.344 4.646 1.00 0.00 N \nHETATM 348 H NGP A 60 109.117 103.448 5.079 1.00 0.00 H \nHETATM 349 CA NGP A 60 110.152 104.059 3.395 1.00 0.00 C \nHETATM 350 C NGP A 60 108.858 104.140 2.568 1.00 0.00 C \nHETATM 351 O NGP A 60 108.557 103.322 1.779 1.00 0.00 O \nHETATM 352 CB NGP A 60 111.379 103.150 2.634 1.00 0.00 B \nHETATM 353 N NGP A 61 108.115 105.148 2.776 1.00 0.00 N \nHETATM 354 H NGP A 61 108.363 105.812 3.413 1.00 0.00 H \nHETATM 355 CA NGP A 61 106.828 105.408 2.086 1.00 0.00 C \nHETATM 356 C NGP A 61 107.232 105.850 0.612 1.00 0.00 C \nHETATM 357 O NGP A 61 107.543 106.945 0.315 1.00 0.00 O \nHETATM 358 CB NGP A 61 105.911 106.399 2.967 1.00 0.00 B \nHETATM 359 N IGL A 62 107.219 104.972 -0.291 1.00 0.00 N \nHETATM 360 H IGL A 62 106.972 104.093 -0.051 1.00 0.00 H \nHETATM 361 CA IGL A 62 107.568 105.191 -1.763 1.00 0.00 C \nHETATM 362 C IGL A 62 106.456 104.494 -2.533 1.00 0.00 C \nHETATM 363 O IGL A 62 105.819 103.553 -2.054 1.00 0.00 O \nHETATM 364 N NGP A 63 106.252 104.989 -3.730 1.00 0.00 N \nHETATM 365 H NGP A 63 106.771 105.752 -4.116 1.00 0.00 H \nHETATM 366 CA NGP A 63 105.229 104.465 -4.637 1.00 0.00 C \nHETATM 367 O NGP A 63 103.432 104.291 -6.533 1.00 0.00 O \nHETATM 368 CB NGP A 63 105.191 105.023 -5.929 1.00 0.00 B \nTER 369 NGP A 63\n'
In [78]:
with open("porter5_ss", "w") as out:
for i, line in all_data.iterrows():
if line["chosen"] == 0:
out.write("1.0 0.0\n")
elif line["chosen"] == 1:
out.write("0.0 1.0\n")
else:
out.write("0.0 0.0\n")
In [71]:
all_data
Out[71]:
index
#
AA
SS
Helix
Sheet
Coil
chosen
Helix
Sheet
stride
0
0
1
N
C
0.0003
0.0002
0.9995
2
0.0
0.0
2
1
1
2
S
C
0.3993
0.0501
0.5506
2
1.0
0.0
0
2
2
3
V
H
0.6981
0.0376
0.2642
0
1.0
0.0
0
3
3
4
E
H
0.7927
0.0387
0.1686
0
1.0
0.0
0
4
4
5
R
H
0.7756
0.0457
0.1787
0
1.0
0.0
0
5
5
6
K
H
0.6755
0.0523
0.2722
0
1.0
0.0
0
6
6
7
I
C
0.3859
0.1622
0.4518
2
1.0
0.0
0
7
7
8
Y
C
0.0785
0.4231
0.4984
2
0.0
0.0
2
8
8
9
I
E
0.0398
0.5469
0.4133
1
0.0
1.0
1
9
9
10
P
E
0.0396
0.5811
0.3793
1
0.0
1.0
1
10
10
11
L
C
0.0903
0.2295
0.6802
2
0.0
1.0
1
11
11
12
N
C
0.1065
0.0768
0.8167
2
0.0
0.0
2
12
12
13
K
C
0.0980
0.0299
0.8721
2
0.0
0.0
2
13
13
14
T
C
0.0322
0.0707
0.8971
2
0.0
1.0
1
14
14
15
A
C
0.0134
0.0824
0.9041
2
0.0
1.0
1
15
15
16
P
C
0.0644
0.0720
0.8636
2
0.0
1.0
1
16
16
17
C
C
0.0863
0.3916
0.5221
2
0.0
0.0
2
17
17
18
V
E
0.1481
0.6176
0.2344
1
0.0
0.0
2
18
18
19
R
E
0.0974
0.6717
0.2309
1
0.0
0.0
2
19
19
20
L
E
0.1012
0.6460
0.2527
1
0.0
1.0
1
20
20
21
L
E
0.0659
0.4675
0.4667
1
0.0
1.0
1
21
21
22
N
C
0.0412
0.1246
0.8341
2
0.0
0.0
2
22
22
23
A
C
0.0193
0.0486
0.9321
2
0.0
0.0
2
23
23
24
T
C
0.0117
0.0379
0.9504
2
0.0
0.0
2
24
24
25
H
C
0.0069
0.1484
0.8447
2
0.0
0.0
2
25
25
26
Q
C
0.0035
0.4858
0.5107
2
0.0
1.0
1
26
26
27
I
E
0.0025
0.7444
0.2530
1
0.0
1.0
1
27
27
28
G
E
0.0026
0.5716
0.4258
1
0.0
1.0
1
28
28
29
C
E
0.0044
0.5107
0.4849
1
0.0
1.0
1
29
29
30
Q
C
0.0047
0.4402
0.5550
2
0.0
0.0
2
...
...
...
...
...
...
...
...
...
...
...
...
1368
1368
71
T
H
0.9784
0.0002
0.0214
0
1.0
0.0
0
1369
1369
72
S
H
0.9796
0.0002
0.0202
0
1.0
0.0
0
1370
1370
73
W
H
0.9829
0.0002
0.0169
0
1.0
0.0
0
1371
1371
74
I
H
0.9861
0.0002
0.0137
0
1.0
0.0
0
1372
1372
75
T
H
0.9857
0.0003
0.0140
0
1.0
0.0
0
1373
1373
76
I
H
0.9831
0.0004
0.0165
0
1.0
0.0
0
1374
1374
77
F
H
0.9728
0.0004
0.0269
0
1.0
0.0
0
1375
1375
78
Q
H
0.9567
0.0003
0.0430
0
1.0
0.0
0
1376
1376
79
I
H
0.8709
0.0012
0.1279
0
1.0
0.0
0
1377
1377
80
Y
H
0.5778
0.0023
0.4199
0
0.0
0.0
2
1378
1378
81
R
C
0.3917
0.0072
0.6012
2
0.0
0.0
2
1379
1379
82
P
C
0.4071
0.0078
0.5851
2
0.0
0.0
2
1380
1380
83
R
C
0.4524
0.0228
0.5249
2
0.0
0.0
2
1381
1381
84
W
C
0.4436
0.0247
0.5317
2
0.0
0.0
2
1382
1382
85
G
C
0.3653
0.0517
0.5830
2
0.0
0.0
2
1383
1383
86
A
C
0.3660
0.1965
0.4376
2
1.0
0.0
0
1384
1384
87
L
H
0.4509
0.2348
0.3144
0
1.0
0.0
0
1385
1385
88
G
H
0.4786
0.1923
0.3292
0
1.0
0.0
0
1386
1386
89
D
H
0.5917
0.0682
0.3401
0
1.0
0.0
0
1387
1387
90
Y
H
0.6102
0.0882
0.3016
0
1.0
0.0
0
1388
1388
91
L
C
0.3016
0.1845
0.5139
2
1.0
0.0
0
1389
1389
92
S
C
0.1455
0.3757
0.4788
2
0.0
1.0
1
1390
1390
93
F
E
0.0659
0.6519
0.2823
1
0.0
1.0
1
1391
1391
94
T
E
0.0518
0.6177
0.3305
1
0.0
1.0
1
1392
1392
95
I
C
0.0113
0.3172
0.6716
2
0.0
0.0
2
1393
1393
96
P
C
0.0102
0.1095
0.8803
2
0.0
0.0
2
1394
1394
97
L
C
0.0124
0.0617
0.9258
2
0.0
0.0
2
1395
1395
98
G
C
0.0038
0.0976
0.8987
2
0.0
0.0
2
1396
1396
99
T
C
0.0029
0.1022
0.8949
2
0.0
0.0
2
1397
1397
100
P
C
0.0001
0.0003
0.9996
2
0.0
0.0
2
1398 rows × 11 columns
In [79]:
from pdbfixer import PDBFixer
In [80]:
pdbFile = "/Users/weilu/Research/server/dec_2018/5fn2/crystal_structure.pdb"
In [97]:
fixer = PDBFixer(filename=pdbFile)
# remove unwanted chains
chains = list(fixer.topology.chains())
a = ""
for i in chains:
if i.id in 'ABCDEFGHIJKLMNOPQRSTUVWXYZ':
a += i.id
''.join(sorted(set(a.upper().replace(" ", ""))))
File "<ipython-input-97-9572cdf8b9df>", line 7
a += i.id
^
IndentationError: expected an indented block
In [94]:
a = 'abcdefghijklmnopqrstuvwxyz'.upper()
In [96]:
a
Out[96]:
'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
In [1]:
In [9]:
In [105]:
def f(r):
return 1/4(1+tanh*(70(r+1.5))*(1+tanh(70*(1.5-r)))
File "<ipython-input-105-3639e89ec512>", line 2
return 1/4(1+tanh*(70(r+1.5))*(1+tanh(70*(1.5-r)))
^
SyntaxError: unexpected EOF while parsing
In [27]:
r = np.linspace(-3,3, 100)
def f(r, eta=5):
return 0.5*tanh(eta*(r+1.5))+0.5*tanh(eta*(1.5-r))
In [16]:
r2 = np.linspace(1.2,1.8)
plt.plot(r2, f2(r2))
Out[16]:
[<matplotlib.lines.Line2D at 0x119701208>]
In [30]:
plt.plot(r, f(r, 10))
plt.xlabel("z in nm")
Out[30]:
Text(0.5, 0, 'z in nm')
In [24]:
r2 = np.linspace(1.2,1.7)
plt.plot(r2, f(r2, eta=10))
Out[24]:
[<matplotlib.lines.Line2D at 0x119cdcf60>]
In [128]:
In [129]:
In [130]:
plt.plot(r, f(r))
Out[130]:
[<matplotlib.lines.Line2D at 0x1a1ccbfd30>]
In [131]:
r2 = np.linspace(1.3,1.7)
plt.plot(r2, f(r2))
Out[131]:
[<matplotlib.lines.Line2D at 0x1a1cce8048>]
In [132]:
r2 = np.linspace(1.4,1.6)
plt.plot(r2, f(r2))
Out[132]:
[<matplotlib.lines.Line2D at 0x1a1cd10cf8>]
In [ ]:
Content source: luwei0917/awsemmd_script
Similar notebooks: