In [1]:
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,'/Users/weilu/Research/opt_server/')
# from notebookFunctions import *
# from .. import notebookFunctions
from Bio.PDB.PDBParser import PDBParser
from pyCodeLib import *
%matplotlib inline
# plt.rcParams['figure.figsize'] = (10,6.180) #golden ratio
# %matplotlib notebook
%load_ext autoreload
%autoreload 2
In [2]:
from Bio.PDB.Polypeptide import d1_to_index
from Bio.PDB.Polypeptide import dindex_to_1
from Bio.PDB.Polypeptide import aa3
In [3]:
plt.rcParams['figure.figsize'] = [16.18033, 10] #golden ratio
plt.rcParams['figure.facecolor'] = 'w'
plt.rcParams['figure.dpi'] = 100
In [7]:
decoy_structures, Qs = read_decoy_structures_andQ("/Users/weilu/Research/server/mar_2020/mass_iterative_optimization/optimization_larger_excl_withoutBurial/decoys/openMM/2hbg_iteration_0_stronger_exclude_volume.pkl")
In [48]:
def calculate_cb_density(res_list, neighbor_list, min_seq_sep=2, rmin=2.5):
num_residues = len(res_list)
density = np.zeros(num_residues)
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, 9.0):
res2index = get_local_index(res2)
res2chain = get_chain(res2)
res2globalindex = get_global_index(res_list, res2)
if abs(res2index - res1index) >= min_seq_sep or (res1chain != res2chain):
rij = get_interaction_distance(res1, res2)
# print(res1index, res2index, res1.resname, res2.resname, rij)
density[res1globalindex] += interaction_well(rij, rmin, 6.5, 5)
return density
def calculate_com_density(res_list, neighbor_list, min_seq_sep=2, rmin=2.5):
num_residues = len(res_list)
density = np.zeros(num_residues)
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, 9.0):
res2index = get_local_index(res2)
res2chain = get_chain(res2)
res2globalindex = get_global_index(res_list, res2)
if abs(res2index - res1index) >= min_seq_sep or (res1chain != res2chain):
rij = get_interaction_distance_com(res1, res2)
# print(res1index, res2index, res1.resname, res2.resname, rij)
density[res1globalindex] += interaction_well(rij, rmin, 6.5, 5)
return density
In [49]:
decoy_structure = decoy_structures[0]
decoy_res_list = get_res_list(decoy_structure)
decoy_neighbor_list = get_neighbor_list(decoy_structure)
parameters = ['6.5', '9.5', '5.0', '10', '2.6', '7.0']
cb_density = calculate_cb_density(decoy_res_list, decoy_neighbor_list)
com_density = calculate_com_density(decoy_res_list, decoy_neighbor_list)
In [41]:
decoy_structure = decoy_structures[0]
decoy_res_list = get_res_list(decoy_structure)
decoy_neighbor_list = get_neighbor_list(decoy_structure)
parameters = ['6.5', '9.5', '5.0', '10', '2.6', '7.0']
# cb_density = calculate_cb_density(decoy_res_list, decoy_neighbor_list)
com_density = calculate_com_density(decoy_res_list, decoy_neighbor_list)
1 124 GLY ALA 10.756355944715118
1 126 GLY ALA 9.450908616091716
1 129 GLY ALA 6.972288973074909
1 3 GLY SER 7.956438541717136
1 132 GLY ALA 8.554597393418478
1 4 GLY ALA 11.09560777793327
1 6 GLY GLN 6.840086794141465
1 76 GLY GLU 5.496064847278664
1 125 GLY ALA 6.033626829950169
1 128 GLY ASP 6.4154367975025846
1 7 GLY ARG 8.961978271739563
2 74 LEU GLY 2.7607697356066043
2 79 LEU MET 5.898724625054345
2 131 LEU ALA 10.102442316092352
2 76 LEU GLU 5.209974700228813
2 127 LEU LYS 12.796447401374841
2 128 LEU ASP 8.522284695207768
2 133 LEU ALA 8.013541786375027
2 5 LEU ALA 10.505553386681052
2 72 LEU HIS 10.632264160808601
2 70 LEU VAL 9.693551545532813
2 73 LEU LEU 5.487886636964622
2 130 LEU TRP 11.99209264691643
2 7 LEU ARG 5.445117498807297
2 10 LEU ILE 7.173135962563762
2 126 LEU ALA 8.062608004418582
2 80 LEU VAL 8.506394454315899
2 4 LEU ALA 9.494751928585721
2 132 LEU ALA 6.5948859762162115
2 75 LEU ASP 10.803230825481933
2 69 LEU ALA 8.75730229067413
2 8 LEU GLN 11.631057958584725
2 77 LEU GLY 2.7607697356066043
2 129 LEU ALA 4.4239392168287015
2 6 LEU GLN 5.672869945358221
2 125 LEU ALA 7.969364178188823
3 8 SER GLN 8.623915175197883
3 123 SER ASN 7.336311327276492
3 126 SER ALA 8.785229201860616
3 1 SER GLY 2.0176323159592737
3 6 SER GLN 4.510247789329361
3 73 SER LEU 9.97998545875184
3 9 SER VAL 8.90209953005066
3 125 SER ALA 7.275256903762775
3 5 SER ALA 4.466630306888136
3 7 SER ARG 6.949149547919018
4 8 ALA GLN 6.331531541597922
4 74 ALA GLY 1.6475510891924228
4 6 ALA GLN 7.9442673363131115
4 73 ALA LEU 9.651708025239953
4 9 ALA VAL 9.541975217711562
4 75 ALA ASP 11.14425163547224
4 76 ALA GLU 9.798861703790429
4 2 ALA LEU 9.494751928585721
4 7 ALA ARG 5.626664456694007
5 8 ALA GLN 5.4532144642104114
5 121 ALA LYS 10.820262795049603
5 10 ALA ILE 10.121851022525027
5 123 ALA ASN 7.4297015656489
5 3 ALA SER 4.466630306888136
5 9 ALA VAL 6.261321681965769
5 2 ALA LEU 10.505553386681052
5 7 ALA ARG 8.688031452229689
6 3 GLN SER 4.510247789329361
6 122 GLN MET 8.903809220873052
6 127 GLN LYS 10.147694520804942
6 128 GLN ASP 8.899145469609843
6 124 GLN ALA 9.217846247900983
6 73 GLN LEU 8.051008389821709
6 2 GLN LEU 5.672869945358221
6 130 GLN TRP 11.720264615926263
6 121 GLN LYS 11.990710491359
6 10 GLN ILE 7.123554689160283
6 126 GLN ALA 4.483768480790713
6 4 GLN ALA 7.9442673363131115
6 8 GLN GLN 9.481655132445825
6 123 GLN ASN 5.076738125701132
6 129 GLN ALA 5.391543060136436
6 1 GLN GLY 3.421146731093165
6 9 GLN VAL 6.9993276208608295
6 125 GLN ALA 4.5964694446175365
7 74 ARG GLY 4.633689682884906
7 79 ARG MET 7.68047527325323
7 3 ARG SER 6.949149547919018
7 11 ARG ALA 8.931750337843539
7 76 ARG GLU 6.031647211891567
7 5 ARG ALA 8.688031452229689
7 72 ARG HIS 9.440663062156965
7 70 ARG VAL 10.60881139730503
7 73 ARG LEU 5.337142836921904
7 78 ARG LYS 10.40926979873079
7 2 ARG LEU 5.445117498807297
7 10 ARG ILE 8.819073860269864
7 80 ARG VAL 10.2084981098821
7 4 ARG ALA 5.626664456694007
7 75 ARG ASP 7.232837436157672
7 69 ARG ALA 10.5056698396595
7 77 ARG GLY 4.633689682884906
7 1 ARG GLY 4.633689682884906
7 9 ARG VAL 9.985115223641342
7 71 ARG SER 10.419644941857607
8 10 GLN ILE 9.331842818612095
8 74 GLN GLY 3.036652862796671
8 13 GLN THR 10.818425741691822
8 3 GLN SER 8.623915175197883
8 4 GLN ALA 6.331531541597922
8 6 GLN GLN 9.481655132445825
8 73 GLN LEU 8.892026772150965
8 11 GLN ALA 7.401305968451955
8 12 GLN ALA 7.50951456049414
8 5 GLN ALA 5.4532144642104114
9 121 VAL LYS 6.612035097638425
9 123 VAL ASN 7.924529590883568
9 13 VAL THR 6.8209633409372294
9 126 VAL ALA 6.983331414332796
9 3 VAL SER 8.90209953005066
9 4 VAL ALA 9.541975217711562
9 6 VAL GLN 6.9993276208608295
9 119 VAL GLY 1.982522439924274
9 120 VAL GLY 1.982522439924274
9 73 VAL LEU 8.207953151182192
9 11 VAL ALA 7.3132559156913
9 12 VAL ALA 6.993480180390731
9 122 VAL MET 8.667315145029646
9 14 VAL TRP 12.74949799921633
9 5 VAL ALA 6.261321681965769
9 118 VAL ILE 5.909217524739913
9 7 VAL ARG 9.985115223641342
10 114 ILE MET 5.012542482628101
10 131 ILE ALA 11.157149509168692
10 3 ILE SER 10.510442940919273
10 122 ILE MET 8.238182515753458
10 127 ILE LYS 11.653931567952764
10 133 ILE ALA 6.537475575238787
10 5 ILE ALA 10.121851022525027
10 13 ILE THR 6.2849706673797625
10 111 ILE LEU 8.44462133283451
10 70 ILE VAL 5.385035711623552
10 73 ILE LEU 4.596244939032605
10 130 ILE TRP 9.032508316792969
10 2 ILE LEU 7.173135962563762
10 118 ILE ILE 6.206978869137881
10 7 ILE ARG 8.819073860269864
10 121 ILE LYS 10.710468445944526
10 126 ILE ALA 6.405223491084546
10 15 ILE LYS 11.735206162678457
10 67 ILE GLY 2.3582619392768076
10 4 ILE ALA 11.46503515497254
10 12 ILE ALA 8.551081113730158
10 115 ILE GLU 11.697073842178074
10 69 ILE ALA 8.78247751064314
10 8 ILE GLN 9.331842818612095
10 123 ILE ASN 10.00277866659113
10 129 ILE ALA 5.732478645927116
10 6 ILE GLN 7.123554689160283
10 125 ILE ALA 10.49835544856598
10 14 ILE TRP 9.306482660643821
10 66 ILE ILE 9.322313378825315
10 71 ILE SER 10.43100902954109
11 74 ALA GLY 1.410314794212008
11 16 ALA ASP 11.136647172453333
11 68 ALA VAL 11.200610046963568
11 5 ALA ALA 11.199746976217162
11 72 ALA HIS 9.798828024565763
11 13 ALA THR 6.909378265045849
11 70 ALA VAL 5.343515100224209
11 73 ALA LEU 5.2196072781913685
11 7 ALA ARG 8.931750337843539
11 15 ALA LYS 7.101010388853584
11 67 ALA GLY 1.410314794212008
11 4 ALA ALA 11.341433993013899
11 75 ALA ASP 12.812483410454105
11 69 ALA ALA 9.537592362045068
11 8 ALA GLN 7.401305968451955
11 6 ALA GLN 11.115016566615852
11 9 ALA VAL 7.3132559156913
11 14 ALA TRP 6.719503239000323
11 66 ALA ILE 11.162901253605675
11 71 ALA SER 6.362565139163733
12 8 ALA GLN 7.50951456049414
12 10 ALA ILE 8.551081113730158
12 15 ALA LYS 5.508517976026707
12 16 ALA ASP 8.409687300014603
12 70 ALA VAL 9.177372338610136
12 6 ALA GLN 13.264771986780044
12 9 ALA VAL 6.993480180390731
12 14 ALA TRP 8.967513586778376
12 17 ALA ILE 10.728396074688664
12 5 ALA ALA 11.714248326726631
12 7 ALA ARG 12.823338081630649
13 16 THR ASP 5.849251311344941
13 114 THR MET 5.8880301246411
13 119 THR GLY 1.9861582934703308
13 11 THR ALA 6.909378265045849
13 116 THR HIS 10.46220267000248
13 111 THR LEU 10.754367886881276
13 18 THR ALA 9.933336434644053
13 70 THR VAL 7.597458505845974
13 113 THR ALA 10.233581506723734
13 118 THR ILE 4.819491518700989
13 7 THR ARG 14.034205384416168
13 121 THR LYS 8.160996779451526
13 10 THR ILE 6.2849706673797625
13 15 THR LYS 8.324914931637304
13 17 THR ILE 6.569633178015369
13 115 THR GLU 11.498242873988163
13 8 THR GLN 10.818425741691822
13 117 THR ARG 6.320408625908257
13 6 THR GLN 12.207688504311651
13 9 THR VAL 6.8209633409372294
14 16 TRP ASP 9.698592785919237
14 114 TRP MET 8.948468533241975
14 68 TRP VAL 8.007605065645597
14 11 TRP ALA 6.719503239000323
14 72 TRP HIS 10.213653811358096
14 65 TRP GLN 10.077187932282698
14 18 TRP ALA 5.0585968278410505
14 70 TRP VAL 4.671251643098071
14 23 TRP GLY 3.877141579778784
14 73 TRP LEU 9.294298930178556
14 10 TRP ILE 9.306482660643821
14 67 TRP GLY 3.877141579778784
14 12 TRP ALA 8.967513586778376
14 63 TRP LEU 8.373613861808824
14 64 TRP ALA 7.886580825263536
14 17 TRP ILE 6.4578419248632075
14 69 TRP ALA 8.588071008008416
14 22 TRP ASN 10.143264498738155
14 66 TRP ILE 7.438786092650058
14 19 TRP GLY 3.877141579778784
14 71 TRP SER 6.522905173598528
15 8 LYS GLN 12.148973442402285
15 10 LYS ILE 11.735206162678457
15 13 LYS THR 8.324914931637304
15 18 LYS ALA 8.071120457198282
15 9 LYS VAL 12.150180134971604
15 11 LYS ALA 7.101010388853584
15 12 LYS ALA 5.508517976026707
15 17 LYS ILE 10.055334060854303
15 19 LYS GLY 3.6684941417362853
15 71 LYS SER 9.285590411847348
16 10 ASP ILE 11.924155977879664
16 13 ASP THR 5.849251311344941
16 114 ASP MET 9.971094830664349
16 18 ASP ALA 8.230407355902273
16 117 ASP ARG 5.281015505946352
16 9 ASP VAL 12.226359923466887
16 113 ASP ALA 10.432724996003186
16 11 ASP ALA 11.136647172453333
16 12 ASP ALA 8.409687300014603
16 14 ASP TRP 9.698592785919237
16 19 ASP GLY 2.4985902985405386
16 20 ASP ALA 11.418835488205314
16 118 ASP ILE 9.46301302415622
17 27 ILE GLY 3.0056079057863285
17 114 ILE MET 5.722735183493434
17 24 ILE ALA 10.64224004204765
17 11 ILE ALA 10.169437754588316
17 13 ILE THR 6.569633178015369
17 111 ILE LEU 8.521798862519073
17 70 ILE VAL 7.17091503508213
17 23 ILE GLY 3.0056079057863285
17 26 ILE VAL 7.332662463614569
17 113 ILE ALA 7.290456113808607
17 118 ILE ILE 9.36496532595156
17 10 ILE ILE 9.324670229535283
17 15 ILE LYS 10.055334060854303
17 67 ILE GLY 3.0056079057863285
17 12 ILE ALA 10.728396074688664
17 110 ILE LEU 5.947281132016243
17 63 ILE LEU 6.207405169554804
17 64 ILE ALA 9.892469736362683
17 115 ILE GLU 12.96062852856704
17 22 ILE ASN 11.287429239848851
17 112 ILE SER 11.183684623931104
17 117 ILE ARG 6.178072412157924
17 14 ILE TRP 6.4578419248632075
17 66 ILE ILE 6.311519341789474
17 19 ILE GLY 3.0056079057863285
18 27 ALA GLY 1.4708019130200578
18 16 ALA ASP 8.230407355902273
18 68 ALA VAL 11.416808307168045
18 21 ALA ASP 8.203470061763948
18 24 ALA ALA 7.542506660752508
18 11 ALA ALA 11.109677095828964
18 13 ALA THR 9.933336434644053
18 65 ALA GLN 12.025073947059424
18 70 ALA VAL 8.96459779478885
18 23 ALA GLY 1.4708019130200578
18 26 ALA VAL 8.541962255462117
18 20 ALA ALA 8.051170059475279
18 15 ALA LYS 8.071120457198282
18 67 ALA GLY 1.4708019130200578
18 12 ALA ALA 11.57014494577596
18 63 ALA LEU 6.006805620852899
18 64 ALA ALA 7.258829122669003
18 22 ALA ASN 6.183041105454404
18 25 ALA GLY 1.4708019130200578
18 60 ALA ALA 10.719093586327846
18 14 ALA TRP 5.0585968278410505
18 66 ALA ILE 8.894938154556574
19 13 GLY THR 11.050322623489244
19 15 GLY LYS 7.657030091411598
19 16 GLY ASP 7.148280149314086
19 21 GLY ASP 6.676507958757419
19 23 GLY GLY 0.0
19 24 GLY ALA 9.55143239083878
19 12 GLY ALA 11.79380481684447
19 14 GLY TRP 8.37934082235349
19 17 GLY ILE 8.462443278051975
19 22 GLY ASN 6.883601773150219
20 15 ALA LYS 11.328812632131232
20 16 ALA ASP 11.418835488205314
20 18 ALA ALA 8.051170059475279
20 23 ALA GLY 1.5012336501630579
20 24 ALA ALA 9.672361865413668
20 17 ALA ILE 12.740163063505328
20 22 ALA ASN 6.112091869256074
21 25 ASP GLY 2.4127270533761815
21 27 ASP GLY 2.4127270533761815
21 16 ASP ASP 11.750736954132984
21 18 ASP ALA 8.203470061763948
21 23 ASP GLY 2.4127270533761815
21 24 ASP ALA 6.683443390546915
21 26 ASP VAL 8.098678137393483
21 17 ASP ILE 11.485506451327094
21 19 ASP GLY 2.4127270533761815
22 25 ASN GLY 2.5153404872612986
22 27 ASN GLY 2.5153404872612986
22 60 ASN ALA 7.8979245147397314
22 15 ASN LYS 12.500653959984536
22 18 ASN ALA 6.183041105454404
22 24 ASN ALA 4.740406473149767
22 26 ASN VAL 10.430903441182048
22 63 ASN LEU 8.195022875119191
22 64 ASN ALA 7.451373509279254
22 17 ASN ILE 11.287429239848851
22 19 ASN GLY 2.5153404872612986
22 20 ASN ALA 6.112091869256074
23 27 GLY GLY 0.0
23 62 GLY VAL 10.03027773562396
23 16 GLY ASP 9.980789178833843
23 21 GLY ASP 5.951311878313259
23 29 GLY LYS 10.269325675901996
23 59 GLY GLY 0.0
23 18 GLY ALA 4.40186335858303
23 26 GLY VAL 4.812090110851834
23 20 GLY ALA 8.667812561633399
23 28 GLY LYS 9.845375965532622
23 15 GLY LYS 12.271660497797356
23 67 GLY GLY 0.0
23 110 GLY LEU 8.352792437564894
23 63 GLY LEU 3.987593329802091
23 64 GLY ALA 7.557908305223823
23 17 GLY ILE 6.520993228734143
23 25 GLY GLY 0.0
23 60 GLY ALA 8.120051185093248
23 14 GLY TRP 8.865295764671105
23 19 GLY GLY 0.0
24 57 ALA ALA 9.63877807912195
24 27 ALA GLY 1.452233666296146
24 62 ALA VAL 9.220434583196255
24 21 ALA ASP 6.683443390546915
24 29 ALA LYS 10.930363263620945
24 59 ALA GLY 1.452233666296146
24 65 ALA GLN 12.735205771959091
24 18 ALA ALA 7.542506660752508
24 56 ALA ALA 8.367532417714232
24 26 ALA VAL 7.5426384103471555
24 61 ALA LYS 11.22038721614912
24 20 ALA ALA 9.672361865413668
24 28 ALA LYS 7.810627803922442
24 58 ALA LEU 11.47157649523269
24 63 ALA LEU 5.5902984872553425
24 64 ALA ALA 6.667637344234263
24 17 ALA ILE 10.64224004204765
24 22 ALA ASN 4.740406473149767
24 60 ALA ALA 4.191060012244221
24 19 ALA GLY 1.452233666296146
25 59 GLY GLY 0.0
25 28 GLY LYS 4.5574686439911
25 27 GLY GLY 0.0
25 30 GLY CYS 9.872701410281518
25 60 GLY ALA 6.912367593724348
25 18 GLY ALA 9.805457875125892
25 21 GLY ASP 5.961858382681899
25 55 GLY VAL 11.02619133207536
25 56 GLY ALA 7.812608702770538
25 23 GLY GLY 0.0
25 63 GLY LEU 7.312257435920002
25 29 GLY LYS 6.929048856660185
25 31 GLY LEU 9.781171901572632
25 32 GLY ILE 9.44196117270786
25 17 GLY ILE 11.42994655307807
25 20 GLY ALA 10.810270720085104
25 22 GLY ASN 8.011235714121678
26 28 VAL LYS 8.361767604953677
26 59 VAL GLY 1.9743265475006064
26 30 VAL CYS 6.9145725179929505
26 16 VAL ASP 10.865296048743408
26 33 VAL LYS 8.692373310847248
26 18 VAL ALA 8.541962255462117
26 21 VAL ASP 8.098678137393483
26 23 VAL GLY 1.9743265475006064
26 24 VAL ALA 7.5426384103471555
26 63 VAL LEU 5.821769910415603
26 113 VAL ALA 7.981731148848812
26 29 VAL LYS 6.226597773363413
26 110 VAL LEU 6.797696933387508
26 31 VAL LEU 9.798828538315798
26 17 VAL ILE 7.332662463614569
26 22 VAL ASN 10.430903441182048
27 57 GLY ALA 10.864853232709823
27 62 GLY VAL 6.4894990460388
27 33 GLY LYS 8.645388394225751
27 21 GLY ASP 10.234091212248781
27 24 GLY ALA 6.289790464069935
27 29 GLY LYS 7.27625721705374
27 106 GLY LEU 7.499773368341012
27 59 GLY GLY 0.0
27 23 GLY GLY 0.0
27 56 GLY ALA 8.924341042973698
27 61 GLY LYS 12.124883141709942
27 31 GLY LEU 5.776287692710236
27 32 GLY ILE 8.491487311487045
27 55 GLY VAL 9.863627735356792
27 58 GLY LEU 9.555189251828013
27 110 GLY LEU 6.366308056216694
27 63 GLY LEU 4.544482413687119
27 64 GLY ALA 9.010628625530478
27 17 GLY ILE 9.233904996421135
27 34 GLY PHE 10.503042060198588
27 22 GLY ASN 10.523168495968683
27 25 GLY GLY 0.0
27 60 GLY ALA 6.943650792687404
27 30 GLY CYS 5.467066607526937
27 137 GLY ILE 8.518514158881663
28 57 LYS ALA 9.96136148955325
28 25 LYS GLY 3.9218644105792304
28 59 LYS GLY 3.9218644105792304
28 30 LYS CYS 9.655856531682055
28 60 LYS ALA 8.124408047568535
28 33 LYS LYS 9.035401159650847
28 50 LYS ALA 9.541839878750826
28 53 LYS PRO 11.33230779036829
28 55 LYS VAL 7.424879372186073
28 56 LYS ALA 5.30677267487438
28 24 LYS ALA 7.810627803922442
28 26 LYS VAL 8.361767604953677
28 23 LYS GLY 3.9218644105792304
28 31 LYS LEU 8.26911606261098
28 32 LYS ILE 5.620509787675459
29 25 LYS GLY 3.7290496220746387
29 27 LYS GLY 3.7290496220746387
29 33 LYS LYS 4.566948440742374
29 23 LYS GLY 3.7290496220746387
29 24 LYS ALA 10.930363263620945
29 26 LYS VAL 6.226597773363413
29 31 LYS LEU 9.519936971003771
29 32 LYS ILE 6.900503266301802
29 34 LYS PHE 12.651854159772963
30 27 CYS GLY 2.502133847230376
30 109 CYS SER 5.036673458335793
30 62 CYS VAL 8.828457787106354
30 33 CYS LYS 5.266293266655905
30 24 CYS ALA 11.734105985232082
30 103 CYS PHE 11.763631756931783
30 106 CYS LEU 5.208785270063122
30 59 CYS GLY 2.502133847230376
30 111 CYS LEU 10.90101020822909
30 35 CYS LEU 10.032366765574956
30 23 CYS GLY 2.502133847230376
30 26 CYS VAL 6.9145725179929505
30 108 CYS ALA 9.519447710851955
30 32 CYS ILE 8.08426883228474
30 113 CYS ALA 8.44246242950968
30 104 CYS GLU 12.904904178427225
30 28 CYS LYS 9.655856531682055
30 105 CYS PRO 9.667729805677379
30 110 CYS LEU 6.257505693129898
30 63 CYS LEU 8.831781111491681
30 34 CYS PHE 7.260715942256226
30 25 CYS GLY 2.502133847230376
30 137 CYS ILE 8.711788042201306
30 107 CYS GLY 2.502133847230376
31 57 LEU ALA 9.60650365962344
31 27 LEU GLY 2.042450956369272
31 62 LEU VAL 6.306431770502791
31 33 LEU LYS 8.569311007484997
31 24 LEU ALA 10.637626909035932
31 29 LEU LYS 9.519936971003771
31 103 LEU PHE 8.820674285457976
31 106 LEU LEU 5.3524928398245555
31 59 LEU GLY 2.042450956369272
31 141 LEU LEU 5.527416268534223
31 35 LEU LEU 6.7968402767843425
31 56 LEU ALA 8.402655824906558
31 26 LEU VAL 9.798828538315798
31 61 LEU LYS 11.242124339814744
31 28 LEU LYS 8.26911606261098
31 45 LEU PHE 7.487832907148183
31 55 LEU VAL 6.080117036143982
31 58 LEU LEU 5.89337187876919
31 63 LEU LEU 9.316041693290359
31 145 LEU LEU 8.884677713254229
31 34 LEU PHE 5.564777124966617
31 25 LEU GLY 2.042450956369272
31 60 LEU ALA 8.891762180334803
31 47 LEU PHE 8.240870667785556
31 36 LEU SER 9.491951996854255
31 137 LEU ILE 9.028439870060158
31 107 LEU GLY 2.042450956369272
31 142 LEU ILE 10.70510741930283
31 54 LEU GLY 2.042450956369272
32 27 ILE GLY 2.060999773407046
32 24 ILE ALA 12.261977912049625
32 29 ILE LYS 6.900503266301802
32 51 ILE SER 9.41218163476754
32 59 ILE GLY 2.060999773407046
32 35 ILE LEU 6.04781903140335
32 53 ILE PRO 11.296500967305782
32 56 ILE ALA 7.63202967059067
32 26 ILE VAL 10.855833233338156
32 37 ILE ALA 10.105754979025583
32 28 ILE LYS 5.620509787675459
32 50 ILE ALA 4.997094795633178
32 55 ILE VAL 4.866231311381511
32 34 ILE PHE 8.963114922399686
32 52 ILE ASP 10.597407806050887
32 25 ILE GLY 2.060999773407046
32 30 ILE CYS 8.08426883228474
32 36 ILE SER 5.951596243302102
32 49 ILE GLY 2.060999773407046
32 54 ILE GLY 2.060999773407046
33 25 LYS GLY 3.826358636566213
33 27 LYS GLY 3.826358636566213
33 28 LYS LYS 9.035401159650847
33 109 LYS SER 8.02991282573198
33 30 LYS CYS 5.266293266655905
33 35 LYS LEU 9.850882344329598
33 36 LYS SER 6.935211755886322
33 26 LYS VAL 8.692373310847248
33 29 LYS LYS 4.566948440742374
33 31 LYS LEU 8.569311007484997
33 37 LYS ALA 8.139544652777348
34 40 PHE GLN 9.556251367404897
34 27 PHE GLY 3.6108859413267784
34 109 PHE SER 9.065957535032947
34 38 PHE HIS 5.830187104782546
34 41 PHE MET 5.159489427761402
34 29 PHE LYS 12.651854159772963
34 103 PHE PHE 5.713730242461467
34 106 PHE LEU 5.401413398215203
34 141 PHE LEU 6.376844306829498
34 100 PHE ALA 10.190883121364296
34 108 PHE ALA 10.713711912352178
34 31 PHE LEU 5.564777124966617
34 32 PHE ILE 8.963114922399686
34 37 PHE ALA 7.714406167889779
34 104 PHE GLU 10.004269902523568
34 28 PHE LYS 13.058446279295811
34 45 PHE PHE 5.423232463813676
34 102 PHE TYR 7.743241135449041
34 105 PHE PRO 6.62532335402171
34 145 PHE LEU 8.563323025220255
34 39 PHE PRO 9.771996925403743
34 42 PHE ALA 9.46341970176635
34 30 PHE CYS 7.260715942256226
34 99 PHE LYS 11.920753276976813
34 36 PHE SER 8.447778235813885
34 107 PHE GLY 3.6108859413267784
34 44 PHE VAL 8.942072915394405
34 101 PHE GLN 11.917221439290536
35 40 LEU GLN 10.221985363943702
35 33 LEU LYS 9.850882344329598
35 38 LEU HIS 8.352806426676873
35 41 LEU MET 6.215530443622124
35 29 LEU LYS 12.198992996031224
35 46 LEU GLY 2.2374056742417867
35 51 LEU SER 9.937836320995627
35 48 LEU SER 10.320817689452754
35 43 LEU ALA 10.613043183767427
35 31 LEU LEU 6.7968402767843425
35 32 LEU ILE 6.04781903140335
35 37 LEU ALA 8.01207756654611
35 28 LEU LYS 11.225341450651479
35 45 LEU PHE 5.435248854587826
35 50 LEU ALA 5.521430353399822
35 55 LEU VAL 5.691418363695125
35 52 LEU ASP 9.168755053061815
35 39 LEU PRO 7.471682885490762
35 42 LEU ALA 5.811113798353223
35 30 LEU CYS 10.032366765574956
35 47 LEU PHE 6.2753462015538055
35 44 LEU VAL 9.682743475978198
35 49 LEU GLY 2.2374056742417867
35 54 LEU GLY 2.2374056742417867
36 28 SER LYS 11.346043420105138
36 30 SER CYS 9.81675895159618
36 33 SER LYS 6.935211755886322
36 50 SER ALA 5.645250330126769
36 38 SER HIS 8.327826664527349
36 41 SER MET 8.959413559950322
36 29 SER LYS 10.031274501254606
36 31 SER LEU 9.491951996854255
36 32 SER ILE 5.951596243302102
36 49 SER GLY 2.0115511569187325
36 34 SER PHE 8.447778235813885
36 39 SER PRO 7.705936852307615
37 40 ALA GLN 8.71576410583612
37 30 ALA CYS 9.912131538858315
37 33 ALA LYS 8.139544652777348
37 35 ALA LEU 8.01207756654611
37 102 ALA TYR 11.894706460819753
37 41 ALA MET 7.512736892763329
37 31 ALA LEU 11.14939795946494
37 32 ALA ILE 10.105754979025583
37 34 ALA PHE 7.714406167889779
37 39 ALA PRO 7.105816046952382
38 40 HIS GLN 5.8965161634469245
38 104 HIS GLU 10.700488418562438
38 42 HIS ALA 10.170533310522435
38 106 HIS LEU 9.978956696876637
38 101 HIS GLN 10.239203708602957
38 30 HIS CYS 10.47754081072972
38 33 HIS LYS 10.852216370160928
38 35 HIS LEU 8.352806426676873
38 36 HIS SER 8.327826664527349
38 103 HIS PHE 9.45396768423828
38 102 HIS TYR 7.75602165585961
38 41 HIS MET 4.686504528963577
38 105 HIS PRO 6.350545085772607
38 31 HIS LEU 10.929297763840845
38 32 HIS ILE 12.09283021004627
38 34 HIS PHE 5.830187104782546
39 42 PRO ALA 5.762735800258973
39 33 PRO LYS 13.874389970715438
39 35 PRO LEU 7.471682885490762
39 36 PRO SER 7.705936852307615
39 41 PRO MET 5.817719852887549
39 43 PRO ALA 9.376181554834467
39 44 PRO VAL 10.436126457898721
39 32 PRO ILE 12.41527757893716
39 34 PRO PHE 9.771996925403743
39 37 PRO ALA 7.105816046952382
40 42 GLN ALA 8.344480236594897
40 101 GLN GLN 9.252894904005045
40 99 GLN LYS 8.591283713817859
40 36 GLN SER 11.464496870053393
40 35 GLN LEU 10.221985363943702
40 38 GLN HIS 5.8965161634469245
40 102 GLN TYR 6.775753482982846
40 43 GLN ALA 9.534653669676212
40 44 GLN VAL 8.610174654573601
40 34 GLN PHE 9.556251367404897
40 37 GLN ALA 8.71576410583612
41 33 MET LYS 12.947169008382572
41 38 MET HIS 4.686504528963577
41 46 MET GLY 2.872657782145348
41 103 MET PHE 6.904733449493473
41 106 MET LEU 10.361193791483714
41 35 MET LEU 6.215530443622124
41 43 MET ALA 8.816882981327193
41 31 MET LEU 10.07283630338739
41 32 MET ILE 11.6824644751854
41 37 MET ALA 7.512736892763329
41 104 MET GLU 11.698121875217915
41 45 MET PHE 5.453771207518059
41 102 MET TYR 5.519039242648296
41 105 MET PRO 8.492927895290638
41 34 MET PHE 5.159489427761402
41 39 MET PRO 5.817719852887549
41 99 MET LYS 8.896046888311792
41 36 MET SER 8.959413559950322
41 44 MET VAL 6.327925793231347
41 101 MET GLN 10.077075224896857
42 40 ALA GLN 8.344480236594897
42 45 ALA PHE 6.303947636147425
42 47 ALA PHE 7.203092661614436
42 48 ALA SER 8.564494288543118
42 50 ALA ALA 8.781484437671095
42 35 ALA LEU 5.811113798353223
42 36 ALA SER 9.473001306590739
42 38 ALA HIS 10.170533310522435
42 44 ALA VAL 7.345313451972062
42 46 ALA GLY 1.5329142879233186
42 49 ALA GLY 1.5329142879233186
42 34 ALA PHE 9.46341970176635
42 37 ALA ALA 10.92269750619462
42 39 ALA PRO 5.762735800258973
43 40 ALA GLN 9.534653669676212
43 45 ALA PHE 8.372526135927071
43 47 ALA PHE 9.59165879619528
43 48 ALA SER 10.893488210585701
43 38 ALA HIS 13.276432822696606
43 41 ALA MET 8.816882981327193
43 46 ALA GLY 1.573132490975322
43 96 ALA LYS 6.352871097628474
43 39 ALA PRO 9.376181554834467
44 40 VAL GLN 8.610174654573601
44 38 VAL HIS 10.702769979815265
44 41 VAL MET 6.327925793231347
44 46 VAL GLY 1.9429796079699402
44 98 VAL ILE 6.2771013724145535
44 103 VAL PHE 5.8726264182438594
44 100 VAL ALA 9.577354582665734
44 97 VAL HIS 9.698999911124268
44 102 VAL TYR 5.438260472020471
44 145 VAL LEU 6.31901289363694
44 34 VAL PHE 8.942072915394405
44 39 VAL PRO 10.436126457898721
44 42 VAL ALA 7.345313451972062
44 47 VAL PHE 8.810185202162488
44 99 VAL LYS 5.99221776713407
44 142 VAL ILE 9.184444999711609
44 96 VAL LYS 6.312833878925481
44 101 VAL GLN 10.463626148360344
45 40 PHE GLN 9.869457203286334
45 38 PHE HIS 9.326753611837045
45 41 PHE MET 5.453771207518059
45 98 PHE ILE 8.445451272487677
45 103 PHE PHE 5.109339658247409
45 141 PHE LEU 6.441356564300362
45 146 PHE GLN 10.962197054973087
45 35 PHE LEU 5.435248854587826
45 43 PHE ALA 8.372526135927071
45 31 PHE LEU 7.487832907148183
45 32 PHE ILE 10.356162781776536
45 102 PHE TYR 7.619219961668351
45 55 PHE VAL 8.022587924591514
45 58 PHE LEU 7.225959097804912
45 145 PHE LEU 4.43737458288411
45 34 PHE PHE 5.423232463813676
45 39 PHE PRO 9.6940561017877
45 42 PHE ALA 6.303947636147425
45 47 PHE PHE 5.0300368609361525
45 99 PHE LYS 10.346295210745751
45 36 PHE SER 10.54865888339049
45 142 PHE ILE 8.684099421718038
45 49 PHE GLY 3.340106887749021
45 54 PHE GLY 3.340106887749021
46 40 GLY GLN 13.54604621611248
46 42 GLY ALA 6.8452619834614685
46 48 GLY SER 8.436245889339256
46 146 GLY GLN 10.511156639573091
46 145 GLY LEU 6.730827746266964
46 41 GLY MET 10.644292748992527
46 43 GLY ALA 5.996485642031694
46 44 GLY VAL 7.11909259534194
46 96 GLY LYS 7.2787032323286
46 49 GLY GLY 0.0
46 147 GLY SER 9.530945164442423
46 52 GLY ASP 7.387068119201564
46 54 GLY GLY 0.0
46 39 GLY PRO 12.500368351392087
47 57 PHE ALA 8.819718606998432
47 144 PHE GLY 3.3973285668195956
47 41 PHE MET 9.745567276053533
47 51 PHE SER 10.638265282316382
47 59 PHE GLY 3.3973285668195956
47 141 PHE LEU 8.600046197354487
47 146 PHE GLN 11.692201240605737
47 35 PHE LEU 6.2753462015538055
47 53 PHE PRO 8.333806257386632
47 56 PHE ALA 9.403719782628182
47 43 PHE ALA 9.59165879619528
47 31 PHE LEU 8.240870667785556
47 32 PHE ILE 9.429630573836226
47 45 PHE PHE 5.0300368609361525
47 50 PHE ALA 8.727537375991826
47 55 PHE VAL 5.1918463598854085
47 58 PHE LEU 5.69466222663014
47 145 PHE LEU 5.732415030577084
47 52 PHE ASP 5.289967272642706
47 42 PHE ALA 7.203092661614436
47 44 PHE VAL 8.810185202162488
47 49 PHE GLY 3.3973285668195956
47 54 PHE GLY 3.3973285668195956
48 42 SER ALA 8.564494288543118
48 50 SER ALA 8.602527896698774
48 53 SER PRO 8.212563710896958
48 55 SER VAL 9.567295353774371
48 46 SER GLY 1.9458508492373048
48 51 SER SER 6.170062016790277
48 52 SER ASP 4.470798354901449
48 54 SER GLY 1.9458508492373048
49 42 GLY ALA 5.596718763152112
49 45 GLY PHE 8.89826678178782
49 47 GLY PHE 6.4949147648143635
49 35 GLY LEU 5.960339212793795
49 36 GLY SER 8.778509887981071
49 53 GLY PRO 9.325273357483749
49 55 GLY VAL 6.818598352283428
49 41 GLY MET 10.504737625951478
49 43 GLY ALA 9.879931269185496
49 46 GLY GLY 0.0
49 32 GLY ILE 8.865724890234437
49 51 GLY SER 5.559497933748457
49 52 GLY ASP 5.465744558939083
49 54 GLY GLY 0.0
49 39 GLY PRO 9.260993250454334
50 42 ALA ALA 8.781484437671095
50 28 ALA LYS 9.541839878750826
50 47 ALA PHE 8.727537375991826
50 48 ALA SER 8.602527896698774
50 33 ALA LYS 10.309071505681453
50 35 ALA LEU 5.521430353399822
50 36 ALA SER 5.645250330126769
50 53 ALA PRO 10.23930083897852
50 55 ALA VAL 5.754843529183634
50 56 ALA ALA 9.90704236715397
50 29 ALA LYS 11.282157026667228
50 31 ALA LEU 9.814798420716153
50 32 ALA ILE 4.997094795633178
50 34 ALA PHE 10.860436803410366
50 52 ALA ASP 8.243689524667326
50 37 ALA ALA 10.599257537445517
51 47 SER PHE 10.638265282316382
51 48 SER SER 6.170062016790277
51 53 SER PRO 8.722515994563082
51 55 SER VAL 8.561711888502833
51 49 SER GLY 2.040637551573088
52 57 ASP ALA 9.568496197109473
52 42 ASP ALA 9.329383642757639
52 45 ASP PHE 10.050092964878932
52 47 ASP PHE 5.289967272642706
52 48 ASP SER 4.470798354901449
52 50 ASP ALA 8.243689524667326
52 55 ASP VAL 6.412209937474575
52 56 ASP ALA 9.241918027077153
52 46 ASP GLY 2.6019257363306965
52 49 ASP GLY 2.6019257363306965
52 54 ASP GLY 2.6019257363306965
53 57 PRO ALA 7.383258988927963
53 47 PRO PHE 8.333806257386632
53 48 PRO SER 8.212563710896958
53 50 PRO ALA 10.23930083897852
53 55 PRO VAL 7.34858847412777
53 56 PRO ALA 6.911112866685563
53 58 PRO LEU 9.933523589281041
53 49 PRO GLY 1.9206753583514857
53 51 PRO SER 8.722515994563082
54 57 GLY ALA 4.708631371348045
54 59 GLY GLY 0.0
54 60 GLY ALA 9.641816311564952
54 45 GLY PHE 9.695344890186291
54 47 GLY PHE 5.096890821812722
54 48 GLY SER 9.403722015148507
54 147 GLY SER 8.380322786148833
54 50 GLY ALA 10.17334815413483
54 144 GLY GLY 0.0
54 56 GLY ALA 6.049411916928918
54 145 GLY LEU 8.939693290785396
54 58 GLY LEU 5.608313344546047
54 46 GLY GLY 0.0
54 49 GLY GLY 0.0
54 51 GLY SER 10.743780244641128
54 52 GLY ASP 4.941211193085867
55 57 VAL ALA 7.7485738502132175
55 27 VAL GLY 2.0750538923847937
55 33 VAL LYS 11.038693947076625
55 29 VAL LYS 11.144239424143537
55 51 VAL SER 8.561711888502833
55 59 VAL GLY 2.0750538923847937
55 48 VAL SER 9.567295353774371
55 35 VAL LEU 5.691418363695125
55 53 VAL PRO 7.34858847412777
55 31 VAL LEU 6.080117036143982
55 32 VAL ILE 4.866231311381511
55 28 VAL LYS 7.424879372186073
55 45 VAL PHE 8.022587924591514
55 50 VAL ALA 5.754843529183634
55 58 VAL LEU 6.316644400774708
55 34 VAL PHE 9.253235133809474
55 52 VAL ASP 6.412209937474575
55 60 VAL ALA 9.88639248491916
55 30 VAL CYS 10.762230210274303
55 47 VAL PHE 5.1918463598854085
55 36 VAL SER 9.022335521853268
55 49 VAL GLY 2.0750538923847937
56 25 ALA GLY 1.4807048652100578
56 59 ALA GLY 1.4807048652100578
56 28 ALA LYS 5.30677267487438
56 27 ALA GLY 1.4807048652100578
56 60 ALA ALA 6.113198434848888
56 50 ALA ALA 9.90704236715397
56 53 ALA PRO 6.911112866685563
56 24 ALA ALA 8.367532417714232
56 58 ALA LEU 7.596887093408946
56 61 ALA LYS 10.87481456153727
56 29 ALA LYS 11.10576775442048
56 31 ALA LEU 8.402655824906558
56 32 ALA ILE 7.63202967059067
56 51 ALA SER 11.289520994704706
56 52 ALA ASP 9.241918027077153
56 54 ALA GLY 1.4807048652100578
57 59 ALA GLY 1.41915630680792
57 28 ALA LYS 9.96136148955325
57 60 ALA ALA 5.672209568468847
57 62 ALA VAL 9.593492952536057
57 47 ALA PHE 8.819718606998432
57 144 ALA GLY 1.41915630680792
57 53 ALA PRO 7.383258988927963
57 55 ALA VAL 7.7485738502132175
57 61 ALA LYS 6.53374019919719
57 145 ALA LEU 10.602893127966858
57 147 ALA SER 8.575207778163252
57 52 ALA ASP 9.568496197109473
57 54 ALA GLY 1.41915630680792
58 27 LEU GLY 2.0979121783569497
58 62 LEU VAL 6.6467987745465695
58 144 LEU GLY 2.0979121783569497
58 141 LEU LEU 5.2461677173471015
58 146 LEU GLN 10.643994635159103
58 53 LEU PRO 9.933523589281041
58 56 LEU ALA 7.596887093408946
58 61 LEU LYS 6.745262195134893
58 31 LEU LEU 5.89337187876919
58 32 LEU ILE 9.878764716512137
58 28 LEU LYS 10.810712803374395
58 45 LEU PHE 7.225959097804912
58 143 LEU SER 9.196989281869941
58 55 LEU VAL 6.316644400774708
58 140 LEU ALA 8.870083769141537
58 63 LEU LEU 11.504342688268363
58 145 LEU LEU 5.672917604168921
58 52 LEU ASP 9.446512547153631
58 60 LEU ALA 7.831320445906077
58 47 LEU PHE 5.69466222663014
58 137 LEU ILE 11.099993454905137
58 142 LEU ILE 8.986985413291864
58 147 LEU SER 7.464903806118346
58 54 LEU GLY 2.0979121783569497
59 57 GLY ALA 6.647708591156899
59 27 GLY GLY 0.0
59 62 GLY VAL 4.443385952766327
59 144 GLY GLY 0.0
59 24 GLY ALA 7.406634165118669
59 29 GLY LYS 10.713619576330528
59 106 GLY LEU 7.567351152984632
59 141 GLY LEU 6.366101676213111
59 65 GLY GLN 10.664768804679825
59 53 GLY PRO 11.870482835541248
59 23 GLY GLY 0.0
59 56 GLY ALA 6.4979444259355015
59 26 GLY VAL 9.373660183786349
59 61 GLY LYS 8.017103818105692
59 31 GLY LEU 4.109516787517134
59 32 GLY ILE 8.354631450582314
59 28 GLY LYS 7.703675608297723
59 55 GLY VAL 7.044926797242362
59 140 GLY ALA 8.806575104160917
59 63 GLY LEU 7.112855974718258
59 64 GLY ALA 8.653580642247753
59 145 GLY LEU 9.714943202048522
59 25 GLY GLY 0.0
59 30 GLY CYS 8.1749117469207
59 137 GLY ILE 8.853814943949013
59 142 GLY ILE 11.185286508780322
59 54 GLY GLY 0.0
60 57 ALA ALA 5.672209568468847
60 27 ALA GLY 1.6718566082888429
60 62 ALA VAL 7.2730879748547315
60 21 ALA ASP 10.717796368021396
60 24 ALA ALA 4.191060012244221
60 29 ALA LYS 12.455591771974099
60 65 ALA GLN 11.526740111736588
60 53 ALA PRO 11.981988876685692
60 23 ALA GLY 1.6718566082888429
60 56 ALA ALA 6.113198434848888
60 26 ALA VAL 10.146656420479896
60 31 ALA LEU 8.891762180334803
60 28 ALA LYS 8.124408047568535
60 55 ALA VAL 9.88639248491916
60 58 ALA LEU 7.831320445906077
60 63 ALA LEU 7.0908274128072515
60 64 ALA ALA 6.504629877968725
60 22 ALA ASN 7.8979245147397314
60 25 ALA GLY 1.6718566082888429
60 54 ALA GLY 1.6718566082888429
61 57 LYS ALA 6.53374019919719
61 59 LYS GLY 4.306526081495671
61 141 LYS LEU 9.038520198229513
61 143 LYS SER 6.382238365624967
61 144 LYS GLY 4.306526081495671
61 65 LYS GLN 9.332720883824777
61 146 LYS GLN 10.856634759976327
61 56 LYS ALA 10.87481456153727
61 58 LYS LEU 6.745262195134893
61 139 LYS GLY 4.306526081495671
61 140 LYS ALA 6.46836615509149
61 142 LYS ILE 10.492545108930905
61 63 LYS LEU 11.48462496362893
61 64 LYS ALA 8.3650972245092
61 145 LYS LEU 10.05317716781977
61 147 LYS SER 7.050360218925246
61 54 LYS GLY 4.306526081495671
62 57 VAL ALA 9.593492952536057
62 27 VAL GLY 1.837221866292908
62 144 VAL GLY 1.837221866292908
62 24 VAL ALA 9.220434583196255
62 139 VAL GLY 1.837221866292908
62 133 VAL ALA 11.571551245831218
62 103 VAL PHE 9.94970588683238
62 106 VAL LEU 6.072740110971433
62 59 VAL GLY 1.837221866292908
62 141 VAL LEU 5.074986408297782
62 65 VAL GLN 6.462203640530316
62 23 VAL GLY 1.837221866292908
62 56 VAL ALA 10.804243446986517
62 26 VAL VAL 10.410290176967475
62 31 VAL LEU 6.306431770502791
62 135 VAL ALA 11.295027756271217
62 138 VAL SER 8.711332606246627
62 28 VAL LYS 11.715491100593782
62 143 VAL SER 9.409591748676256
62 67 VAL GLY 1.837221866292908
62 55 VAL VAL 10.939143994685804
62 58 VAL LEU 6.6467987745465695
62 140 VAL ALA 4.994257841071142
62 110 VAL LEU 7.555757698442513
62 64 VAL ALA 7.102974299232958
62 145 VAL LEU 9.851621844398379
62 136 VAL ASP 9.77029605507093
62 60 VAL ALA 7.2730879748547315
62 30 VAL CYS 8.828457787106354
62 134 VAL TYR 11.074026858421497
62 137 VAL ILE 5.012863569412926
62 107 VAL GLY 1.837221866292908
62 142 VAL ILE 8.70413768778041
62 66 VAL ILE 7.272433757511524
63 27 LEU GLY 2.7319540547627095
63 68 LEU VAL 11.132579593561346
63 21 LEU ASP 9.764841713516402
63 24 LEU ALA 5.5902984872553425
63 29 LEU LYS 11.068130513765038
63 59 LEU GLY 2.7319540547627095
63 65 LEU GLN 8.890771824899385
63 18 LEU ALA 6.006805620852899
63 23 LEU GLY 2.7319540547627095
63 56 LEU ALA 11.637911147524227
63 26 LEU VAL 5.821769910415603
63 61 LEU LYS 11.48462496362893
63 31 LEU LEU 9.316041693290359
63 28 LEU LYS 10.435756192923337
63 67 LEU GLY 2.7319540547627095
63 58 LEU LEU 11.504342688268363
63 110 LEU LEU 5.6980086650471415
63 17 LEU ILE 6.207405169554804
63 22 LEU ASN 8.195022875119191
63 25 LEU GLY 2.7319540547627095
63 60 LEU ALA 7.0908274128072515
63 30 LEU CYS 8.831781111491681
63 137 LEU ILE 7.462156525791373
63 14 LEU TRP 8.373613861808824
63 66 LEU ILE 6.126710078019696
63 19 LEU GLY 2.7319540547627095
64 57 ALA ALA 11.064414247932369
64 27 ALA GLY 1.471086159821536
64 62 ALA VAL 7.102974299232958
64 68 ALA VAL 7.491403652664237
64 21 ALA ASP 12.085981736738276
64 24 ALA ALA 6.667637344234263
64 59 ALA GLY 1.471086159821536
64 18 ALA ALA 7.258829122669003
64 23 ALA GLY 1.471086159821536
64 61 ALA LYS 8.3650972245092
64 67 ALA GLY 1.471086159821536
64 58 ALA LEU 11.59419390366425
64 140 ALA ALA 8.081778635733821
64 69 ALA ALA 10.395817237311867
64 22 ALA ASN 7.451373509279254
64 25 ALA GLY 1.471086159821536
64 60 ALA ALA 6.504629877968725
64 14 ALA TRP 7.886580825263536
64 66 ALA ILE 7.732663425932236
65 62 GLN VAL 6.462203640530316
65 68 GLN VAL 5.574815005144778
65 139 GLN GLY 3.1896741297177487
65 133 GLN ALA 8.127633628948075
65 86 GLN VAL 7.1731081275305435
65 141 GLN LEU 9.770979409996842
65 70 GLN VAL 8.927185915803276
65 61 GLN LYS 9.332720883824777
65 83 GLN MET 8.170323169831677
65 135 GLN ALA 8.291824401226094
65 138 GLN SER 9.040514457928813
65 143 GLN SER 9.248933140163496
65 67 GLN GLY 3.1896741297177487
65 132 GLN ALA 10.394280599099847
65 140 GLN ALA 3.9276804350939925
65 63 GLN LEU 8.890771824899385
65 69 GLN ALA 5.840976064109264
65 136 GLN ASP 4.794177652254606
65 60 GLN ALA 11.526740111736588
65 82 GLN GLN 8.048919629747598
65 134 GLN TYR 10.338673026710515
65 137 GLN ILE 5.828034919144075
65 142 GLN ILE 10.194053615584354
66 62 ILE VAL 7.272433757511524
66 114 ILE MET 6.573765111229181
66 131 ILE ALA 11.233980730674107
66 68 ILE VAL 8.301664569944402
66 139 ILE GLY 2.899188222145193
66 133 ILE ALA 5.351800074911412
66 106 ILE LEU 9.075142259064396
66 59 ILE GLY 2.899188222145193
66 111 ILE LEU 6.07237793570382
66 18 ILE ALA 8.894938154556574
66 70 ILE VAL 5.922513285753851
66 108 ILE ALA 10.632833491029503
66 61 ILE LYS 13.044704116871882
66 130 ILE TRP 9.794426853227211
66 135 ILE ALA 9.056770979663206
66 138 ILE SER 10.319446691895632
66 10 ILE ILE 9.322313378825315
66 132 ILE ALA 9.871458990921242
66 140 ILE ALA 8.37465613158658
66 110 ILE LEU 5.1146186678903165
66 63 ILE LEU 6.126710078019696
66 64 ILE ALA 7.732663425932236
66 17 ILE ILE 6.311519341789474
66 69 ILE ALA 6.6331860844813555
66 136 ILE ASP 6.190612220688989
66 60 ILE ALA 11.961603085265422
66 129 ILE ALA 11.1153116870041
66 134 ILE TYR 9.33786543163425
66 137 ILE ILE 4.391829438007324
66 107 ILE GLY 2.899188222145193
66 14 ILE TRP 7.438786092650058
66 71 ILE SER 11.189813947737955
67 62 GLY VAL 10.125951864721097
67 114 GLY MET 8.966802946012422
67 11 GLY ALA 8.379643939879633
67 133 GLY ALA 8.421633024640737
67 72 GLY HIS 8.611285555451573
67 13 GLY THR 10.396674081848285
67 65 GLY GLN 6.743323883667946
67 18 GLY ALA 6.771873599383125
67 70 GLY VAL 4.273243918348554
67 73 GLY LEU 9.007509622000969
67 61 GLY LYS 13.33052340901069
67 10 GLY ILE 9.61276217829584
67 15 GLY LYS 9.913624395557584
67 63 GLY LEU 7.470680048450809
67 64 GLY ALA 6.084268189558059
67 17 GLY ILE 7.348556835442642
67 69 GLY ALA 5.986988871573146
67 22 GLY ASN 10.872304900803753
67 136 GLY ASP 8.579102784562293
67 14 GLY TRP 3.368989910936435
67 71 GLY SER 6.613686045272044
68 136 VAL ASP 7.82947208642857
68 72 VAL HIS 5.548237334460577
68 62 VAL VAL 11.117011057677582
68 79 VAL MET 8.543555410215038
68 65 VAL GLN 5.574815005144778
68 82 VAL GLN 6.108781202578219
68 70 VAL VAL 7.702548330003841
68 73 VAL LEU 10.143412703937395
68 140 VAL ALA 8.66833064378429
68 61 VAL LYS 11.86979836895469
68 14 VAL TRP 8.007605065645597
68 63 VAL LEU 11.132579593561346
68 64 VAL ALA 7.491403652664237
68 78 VAL LYS 9.499151285415026
68 66 VAL ILE 8.301664569944402
68 83 VAL MET 9.522877767325124
68 71 VAL SER 6.591731927900213
69 74 ALA GLY 1.4844033713556986
69 62 ALA VAL 11.73520079523127
69 79 ALA MET 4.6745139391861725
69 76 ALA GLU 11.436270887841545
69 133 ALA ALA 5.809355977892363
69 72 ALA HIS 5.7735595133647495
69 65 ALA GLN 5.840976064109264
69 73 ALA LEU 6.602204078809867
69 78 ALA LYS 10.038017151627326
69 2 ALA LEU 8.75730229067413
69 83 ALA MET 6.41637981140042
69 135 ALA ALA 8.70194858676234
69 10 ALA ILE 8.78247751064314
69 80 ALA VAL 9.750314815590055
69 67 ALA GLY 1.4844033713556986
69 132 ALA ALA 7.715616319290879
69 75 ALA ASP 11.666806388254122
69 63 ALA LEU 11.840438029956317
69 64 ALA ALA 10.395817237311867
69 136 ALA ASP 4.4251541666883405
69 129 ALA ALA 9.643826915625363
69 82 ALA GLN 5.731649181534445
69 134 ALA TYR 11.462890166927238
69 137 ALA ILE 9.174126600669295
69 14 ALA TRP 8.588071008008416
69 66 ALA ILE 6.6331860844813555
69 71 ALA SER 7.567320561476082
70 74 VAL GLY 1.9813091974006298
70 79 VAL MET 8.609732288645077
70 16 VAL ASP 11.419797962526763
70 114 VAL MET 6.1405624060872475
70 68 VAL VAL 7.702548330003841
70 11 VAL ALA 5.343515100224209
70 133 VAL ALA 6.185091864972142
70 72 VAL HIS 8.52455212089521
70 13 VAL THR 7.597458505845974
70 111 VAL LEU 8.842225562150503
70 65 VAL GLN 8.927185915803276
70 18 VAL ALA 8.96459779478885
70 73 VAL LEU 5.3223189822497785
70 7 VAL ARG 10.60881139730503
70 10 VAL ILE 5.385035711623552
70 15 VAL LYS 9.54507084734782
70 67 VAL GLY 1.9813091974006298
70 12 VAL ALA 9.177372338610136
70 63 VAL LEU 10.079213177965276
70 64 VAL ALA 10.216823384829896
70 17 VAL ILE 7.17091503508213
70 136 VAL ASP 8.34212864132478
70 8 VAL GLN 12.107455086892559
70 129 VAL ALA 9.350158898486008
70 6 VAL GLN 11.960150346353032
70 134 VAL TYR 13.269612994467046
70 9 VAL VAL 10.1185438325895
70 14 VAL TRP 4.671251643098071
70 66 VAL ILE 5.922513285753851
71 74 SER GLY 1.9333226561457666
71 79 SER MET 9.483714398163471
71 15 SER LYS 9.285590411847348
71 65 SER GLN 11.343776427974719
71 67 SER GLY 1.9333226561457666
71 68 SER VAL 6.591731927900213
71 7 SER ARG 10.419644941857607
71 73 SER LEU 7.401707439677745
71 75 SER ASP 10.270902252442566
71 11 SER ALA 6.362565139163733
71 12 SER ALA 10.55248720402864
71 14 SER TRP 6.522905173598528
71 78 SER LYS 8.390384369060824
71 64 SER ALA 11.403393537245774
71 66 SER ILE 11.189813947737955
71 69 SER ALA 7.567320561476082
72 74 HIS GLY 3.1047732074629377
72 77 HIS GLY 3.1047732074629377
72 79 HIS MET 5.987877080866694
72 80 HIS VAL 9.74449354447809
72 65 HIS GLN 10.039453656912963
72 82 HIS GLN 5.223944640779337
72 67 HIS GLY 3.1047732074629377
72 68 HIS VAL 5.548237334460577
72 70 HIS VAL 8.52455212089521
72 75 HIS ASP 7.32891553920769
72 76 HIS GLU 11.28364116254838
72 78 HIS LYS 4.604047473020111
72 81 HIS ALA 9.083168829954792
72 66 HIS ILE 11.765645493030924
72 83 HIS MET 9.430353292724556
72 69 HIS ALA 5.7735595133647495
73 79 LEU MET 6.295420432454376
73 114 LEU MET 8.761061165689833
73 3 LEU SER 9.97998545875184
73 68 LEU VAL 10.143412703937395
73 11 LEU ALA 5.2196072781913685
73 76 LEU GLU 9.138057611409058
73 133 LEU ALA 7.588963122157197
73 5 LEU ALA 10.469463389278424
73 13 LEU THR 9.74251638380049
73 70 LEU VAL 5.3223189822497785
73 130 LEU TRP 12.601075275529295
73 2 LEU LEU 5.487886636964622
73 7 LEU ARG 5.337142836921904
73 10 LEU ILE 4.596244939032605
73 80 LEU VAL 11.193515107155665
73 67 LEU GLY 2.6404907827075292
73 4 LEU ALA 9.651708025239953
73 75 LEU ASP 10.01492465915796
73 12 LEU ALA 9.79719665694573
73 69 LEU ALA 6.602204078809867
73 8 LEU GLN 8.892026772150965
73 129 LEU ALA 7.114037786191127
73 6 LEU GLN 8.051008389821709
73 9 LEU VAL 8.207953151182192
73 14 LEU TRP 9.294298930178556
73 66 LEU ILE 10.312692049671575
73 71 LEU SER 7.401707439677745
74 79 GLY MET 8.801251831048678
74 3 GLY SER 10.317246157869642
74 68 GLY VAL 12.379440204872195
74 11 GLY ALA 7.552022846656402
74 76 GLY GLU 9.296631184072604
74 5 GLY ALA 10.697748045702918
74 72 GLY HIS 7.6620852865000435
74 70 GLY VAL 10.171752756216637
74 78 GLY LYS 8.296203608631789
74 2 GLY LEU 8.816724015680984
74 7 GLY ARG 4.087738655991501
74 4 GLY ALA 7.475109421041495
74 69 GLY ALA 10.513200059138411
74 8 GLY GLN 8.084050595024804
74 77 GLY GLY 0.0
74 6 GLY GLN 11.009966332006332
74 9 GLY VAL 11.103397312182796
74 71 GLY SER 7.633582686166587
75 72 ASP HIS 7.32891553920769
75 77 ASP GLY 2.5231426364382874
75 79 ASP MET 8.65135824618571
75 80 ASP VAL 9.216748572009429
75 7 ASP ARG 7.232837436157672
75 73 ASP LEU 10.01492465915796
75 78 ASP LYS 4.784485618646239
75 81 ASP ALA 8.94253909989323
75 71 ASP SER 10.270902252442566
76 72 GLU HIS 11.28364116254838
76 74 GLU GLY 3.8838995033629256
76 79 GLU MET 6.979829412023513
76 80 GLU VAL 5.97794319467053
76 1 GLU GLY 3.8838995033629256
76 3 GLU SER 9.03354742971916
76 4 GLU ALA 9.798861703790429
76 73 GLU LEU 9.138057611409058
76 78 GLU LYS 11.542778416379946
76 81 GLU ALA 10.195022960429181
76 2 GLU LEU 5.209974700228813
76 7 GLU ARG 6.031647211891567
77 72 GLY HIS 8.445342011542298
77 74 GLY GLY 0.0
77 79 GLY MET 6.442676052958068
77 80 GLY VAL 4.576330918943624
77 82 GLY GLN 8.455359358920584
77 73 GLY LEU 10.270545408283636
77 75 GLY ASP 4.927820726731105
77 81 GLY ALA 5.962250672197225
77 2 GLY LEU 8.752701109001904
77 83 GLY MET 9.593586460401088
77 84 GLY LYS 10.207327754056854
77 7 GLY ARG 7.73106004719536
78 72 LYS HIS 4.604047473020111
78 74 LYS GLY 3.917124573058466
78 80 LYS VAL 9.880802320222829
78 82 LYS GLN 7.175783780573186
78 68 LYS VAL 9.499151285415026
78 73 LYS LEU 10.917694432419136
78 75 LYS ASP 4.784485618646239
78 76 LYS GLU 11.542778416379946
78 81 LYS ALA 7.692844158561195
78 69 LYS ALA 10.038017151627326
78 71 LYS SER 8.390384369060824
79 74 MET GLY 2.9306049022803715
79 68 MET VAL 8.543555410215038
79 76 MET GLU 6.979829412023513
79 81 MET ALA 8.08746497844266
79 133 MET ALA 7.750489636734911
79 72 MET HIS 5.987877080866694
79 70 MET VAL 8.609732288645077
79 73 MET LEU 6.295420432454376
79 2 MET LEU 5.898724625054345
79 83 MET MET 5.252650418285859
79 7 MET ARG 7.68047527325323
79 132 MET ALA 6.721911301499521
79 75 MET ASP 8.65135824618571
79 69 MET ALA 4.6745139391861725
79 136 MET ASP 6.68018869127112
79 77 MET GLY 2.9306049022803715
79 129 MET ALA 8.624372717396042
79 82 MET GLN 5.4402057348246275
79 66 MET ILE 10.800602870335409
79 84 MET LYS 10.83788182720858
79 71 MET SER 9.483714398163471
80 77 VAL GLY 1.963669194256865
80 82 VAL GLN 7.315095566291915
80 132 VAL ALA 8.838601910573676
80 85 VAL ALA 9.180688153066873
80 75 VAL ASP 9.216748572009429
80 76 VAL GLU 5.97794319467053
80 78 VAL LYS 9.880802320222829
80 2 VAL LEU 8.506394454315899
80 83 VAL MET 6.059684469096152
80 84 VAL LYS 6.628594230326118
81 77 ALA GLY 1.5638857093743916
81 79 ALA MET 8.08746497844266
81 85 ALA ALA 6.310687255796986
81 75 ALA ASP 8.94253909989323
81 76 ALA GLU 10.195022960429181
81 78 ALA LYS 7.692844158561195
81 83 ALA MET 8.059835756566846
81 84 ALA LYS 6.005282048406605
81 86 ALA VAL 10.156320180250509
82 79 GLN MET 5.4402057348246275
82 68 GLN VAL 6.108781202578219
82 76 GLN GLU 11.425978699593248
82 86 GLN VAL 6.917805165870633
82 72 GLN HIS 5.223944640779337
82 65 GLN GLN 8.048919629747598
82 70 GLN VAL 10.85606493117383
82 73 GLN LEU 10.524301965045652
82 78 GLN LYS 7.175783780573186
82 80 GLN VAL 7.315095566291915
82 85 GLN ALA 7.163584276768048
82 75 GLN ASP 9.978330210276281
82 69 GLN ALA 5.731649181534445
82 136 GLN ASP 7.3760280606271955
82 77 GLN GLY 2.6662530399621733
82 87 GLN GLY 2.6662530399621733
82 66 GLN ILE 11.647005061248217
82 84 GLN LYS 9.379828080476388
83 79 MET MET 5.252650418285859
83 131 MET ALA 10.65504148469653
83 139 MET GLY 2.1870189177047195
83 76 MET GLU 10.256881403034726
83 81 MET ALA 8.059835756566846
83 133 MET ALA 8.351069383554153
83 86 MET VAL 6.46595007688609
83 65 MET GLN 8.170323169831677
83 78 MET LYS 11.769811720827054
83 135 MET ALA 5.938891873355314
83 80 MET VAL 6.059684469096152
83 132 MET ALA 5.941455892343824
83 85 MET ALA 7.930413555491371
83 88 MET VAL 10.49135757142416
83 140 MET ALA 10.22554733613307
83 69 MET ALA 6.41637981140042
83 136 MET ASP 4.755285416719949
83 77 MET GLY 2.1870189177047195
83 129 MET ALA 10.786174129009252
83 134 MET TYR 10.054201341973595
83 87 MET GLY 2.1870189177047195
83 137 MET ILE 10.879960108819725
84 89 LYS ARG 9.230753919886773
84 77 LYS GLY 3.755865242996877
84 79 LYS MET 10.83788182720858
84 80 LYS VAL 6.628594230326118
84 82 LYS GLN 9.379828080476388
84 87 LYS GLY 3.755865242996877
84 88 LYS VAL 6.101460465276816
84 78 LYS LYS 13.540780104809086
84 81 LYS ALA 6.005282048406605
84 86 LYS VAL 9.295055695539087
85 89 ALA ARG 4.838591623385426
85 79 ALA MET 11.11990934110237
85 80 ALA VAL 9.180688153066873
85 82 ALA GLN 7.163584276768048
85 87 ALA GLY 1.5545922869198465
85 88 ALA VAL 5.773632288655655
85 90 ALA HIS 11.243348151626298
85 78 ALA LYS 12.176569226893992
85 81 ALA ALA 6.310687255796986
85 83 ALA MET 7.930413555491371
86 79 VAL MET 10.587769523557663
86 139 VAL GLY 1.953423701806398
86 81 VAL ALA 10.156320180250509
86 89 VAL ARG 5.801026958002849
86 141 VAL LEU 12.227929419711117
86 65 VAL GLN 7.1731081275305435
86 83 VAL MET 6.46595007688609
86 135 VAL ALA 8.955412827294323
86 138 VAL SER 9.785390590086076
86 91 VAL LYS 11.529671361890415
86 143 VAL SER 7.111665622349245
86 80 VAL VAL 11.165737340712532
86 88 VAL VAL 8.161045959161974
86 140 VAL ALA 6.754538878357544
86 93 VAL TYR 7.802221055727916
86 136 VAL ASP 7.64369138869123
86 82 VAL GLN 6.917805165870633
86 137 VAL ILE 11.16716403217843
86 90 VAL HIS 8.254393069239464
86 142 VAL ILE 9.279735758810398
86 84 VAL LYS 9.295055695539087
87 136 GLY ASP 9.66993363385674
87 89 GLY ARG 6.5389112332801576
87 138 GLY SER 9.242319433496911
87 91 GLY LYS 7.196501644534732
87 92 GLY GLY 0.0
87 80 GLY VAL 11.384565171270243
87 82 GLY GLN 10.261988414487467
87 85 GLY ALA 6.665458740182897
87 90 GLY HIS 4.90282018470197
87 139 GLY GLY 0.0
87 140 GLY ALA 10.124425871888478
87 93 GLY TYR 7.604419468170643
87 81 GLY ALA 11.396997903959736
87 83 GLY MET 7.357957260548367
87 84 GLY LYS 7.737326883958691
87 135 GLY ALA 8.585736275751923
88 91 VAL LYS 5.709287207862477
88 92 VAL GLY 1.9996052528796866
88 82 VAL GLN 12.18410987918755
88 85 VAL ALA 5.773632288655655
88 90 VAL HIS 8.24592964837109
88 81 VAL ALA 10.862589538034042
88 83 VAL MET 10.49135757142416
88 84 VAL LYS 6.101460465276816
88 86 VAL VAL 8.161045959161974
89 91 ARG LYS 9.532032163797567
89 92 ARG GLY 3.6823899041503116
89 143 ARG SER 8.6755705006269
89 82 ARG GLN 10.517800441016554
89 85 ARG ALA 4.838591623385426
89 87 ARG GLY 3.6823899041503116
89 93 ARG TYR 6.283691284875029
89 81 ARG ALA 11.081728358183705
89 83 ARG MET 11.00399767972946
89 84 ARG LYS 9.230753919886773
89 86 ARG VAL 5.801026958002849
90 92 HIS GLY 3.3470422625124048
90 139 HIS GLY 3.3470422625124048
90 98 HIS ILE 6.6119093394841455
90 86 HIS VAL 8.254393069239464
90 94 HIS GLY 3.3470422625124048
90 146 HIS GLN 8.543554766849192
90 100 HIS ALA 6.843380548367839
90 83 HIS MET 11.305664279963478
90 135 HIS ALA 9.958944214134926
90 138 HIS SER 7.8310648082638705
90 143 HIS SER 8.930783576246373
90 97 HIS HIS 9.7165816648804
90 85 HIS ALA 11.243348151626298
90 88 HIS VAL 8.24592964837109
90 140 HIS ALA 10.739270997979853
90 93 HIS TYR 6.5955835945905195
90 99 HIS LYS 12.01807117744361
90 87 HIS GLY 3.3470422625124048
90 142 HIS ILE 6.2547424498308075
90 84 HIS LYS 12.311201611013262
91 89 LYS ARG 9.532032163797567
91 85 LYS ALA 11.229447254256597
91 87 LYS GLY 3.7485869037255233
91 88 LYS VAL 5.709287207862477
91 93 LYS TYR 9.040036844819305
91 84 LYS LYS 11.029256420376816
91 86 LYS VAL 11.529671361890415
92 89 GLY ARG 8.675453501750765
92 94 GLY GLY 0.0
92 146 GLY GLN 7.904389108284306
92 87 GLY GLY 0.0
92 88 GLY VAL 8.467292378995499
92 90 GLY HIS 7.157050980438223
92 95 GLY ASN 11.453729764850817
92 96 GLY LYS 13.692754716357626
92 98 GLY ILE 9.61170500024707
92 86 GLY VAL 11.637936889747564
93 89 TYR ARG 6.283691284875029
93 91 TYR LYS 9.040036844819305
93 143 TYR SER 5.214602399315327
93 144 TYR GLY 4.145798269668214
93 146 TYR GLN 5.15573094524102
93 85 TYR ALA 10.480176803752673
93 87 TYR GLY 4.145798269668214
93 88 TYR VAL 9.041535113568813
93 90 TYR HIS 6.5955835945905195
93 139 TYR GLY 4.145798269668214
93 140 TYR ALA 10.068603826698011
93 142 TYR ILE 7.96412621063336
93 98 TYR ILE 8.477688866795159
93 147 TYR SER 9.697630482621978
93 86 TYR VAL 7.802221055727916
94 89 GLY ARG 13.369313669416142
94 91 GLY LYS 11.28914284241456
94 92 GLY GLY 0.0
94 143 GLY SER 10.250933675221951
94 97 GLY HIS 9.312117243221968
94 146 GLY GLN 4.413848940426183
94 90 GLY HIS 9.329817272858607
94 44 GLY VAL 9.978803190318256
94 142 GLY ILE 9.692083092626254
94 96 GLY LYS 7.281165657867985
94 145 GLY LEU 9.513447784032373
94 98 GLY ILE 6.357669309878587
94 147 GLY SER 10.188799921052937
95 97 ASN HIS 11.70042697529453
95 93 ASN TYR 12.973897490116068
96 40 LYS GLN 13.508911488571798
96 42 LYS ALA 10.820579204333297
96 45 LYS PHE 10.312369370139999
96 94 LYS GLY 3.96490802660094
96 146 LYS GLN 9.463355191934545
96 99 LYS LYS 8.950472048956911
96 41 LYS MET 12.327211643479407
96 43 LYS ALA 6.352871097628474
96 44 LYS VAL 6.312833878925481
96 46 LYS GLY 3.96490802660094
96 98 LYS ILE 8.434218891599963
97 91 HIS LYS 11.24088403122995
97 94 HIS GLY 3.187769475937924
97 99 HIS LYS 5.584381229346426
97 100 HIS ALA 8.922309338320902
97 95 HIS ASN 11.70042697529453
97 101 HIS GLN 9.020842348764702
98 92 ILE GLY 2.4783926697022403
98 144 ILE GLY 2.4783926697022403
98 41 ILE MET 10.995159484224153
98 139 ILE GLY 2.4783926697022403
98 103 ILE PHE 5.512474951781224
98 141 ILE LEU 8.53602063548055
98 94 ILE GLY 2.4783926697022403
98 146 ILE GLN 5.816243256948211
98 100 ILE ALA 6.423220585797564
98 104 ILE GLU 11.458093390687656
98 138 ILE SER 8.759280257999533
98 91 ILE LYS 11.66985717381417
98 45 ILE PHE 8.445451272487677
98 143 ILE SER 9.152859391728098
98 102 ILE TYR 7.60674513123427
98 93 ILE TYR 8.477688866795159
98 145 ILE LEU 6.197789534022427
98 90 ILE HIS 6.6119093394841455
98 44 ILE VAL 6.2771013724145535
98 142 ILE ILE 4.694404844922315
98 95 ILE ASN 11.03185632079472
98 96 ILE LYS 8.434218891599963
98 101 ILE GLN 10.951575660454814
99 40 LYS GLN 8.591283713817859
99 97 LYS HIS 5.584381229346426
99 102 LYS TYR 4.388122422640387
99 41 LYS MET 8.896046888311792
99 44 LYS VAL 5.99221776713407
99 96 LYS LYS 8.950472048956911
99 101 LYS GLN 5.964013710652907
99 103 LYS PHE 8.298411053179573
100 104 ALA GLU 5.3527331521418535
100 138 ALA SER 5.104195191514719
100 106 ALA LEU 10.142567481349001
100 97 ALA HIS 8.922309338320902
100 135 ALA ALA 9.356682418411078
100 102 ALA TYR 6.408930675120783
100 134 ALA TYR 8.316824454593736
100 105 ALA PRO 8.065629974598142
100 90 ALA HIS 6.843380548367839
100 107 ALA GLY 1.5129140503283987
100 139 ALA GLY 1.5129140503283987
100 142 ALA ILE 6.226931335926824
100 98 ALA ILE 6.423220585797564
100 103 ALA PHE 5.784497995884203
101 104 GLN GLU 7.503385668797181
101 99 GLN LYS 5.964013710652907
101 105 GLN PRO 8.326626416886548
101 98 GLN ILE 10.951575660454814
101 103 GLN PHE 9.63415423576512
102 40 TYR GLN 6.775753482982846
102 104 TYR GLU 8.47698294424382
102 42 TYR ALA 10.400859019697831
102 106 TYR LEU 11.013399237213445
102 45 TYR PHE 7.619219961668351
102 97 TYR HIS 9.127433251436708
102 34 TYR PHE 7.743241135449041
102 99 TYR LYS 4.388122422640387
102 100 TYR ALA 6.408930675120783
102 38 TYR HIS 7.75602165585961
102 41 TYR MET 5.519039242648296
102 105 TYR PRO 7.59114788126143
102 43 TYR ALA 10.279345918122281
102 44 TYR VAL 5.438260472020471
102 98 TYR ILE 7.60674513123427
102 39 TYR PRO 10.64423032960653
103 40 PHE GLN 10.625913407555608
103 38 PHE HIS 9.45396768423828
103 41 PHE MET 6.904733449493473
103 139 PHE GLY 3.496403232372264
103 46 PHE GLY 3.496403232372264
103 98 PHE ILE 5.512474951781224
103 106 PHE LEU 7.4746269549422655
103 141 PHE LEU 5.078001998831529
103 146 PHE GLN 9.84016307938924
103 100 PHE ALA 5.784497995884203
103 31 PHE LEU 8.820674285457976
103 138 PHE SER 6.669197561816329
103 45 PHE PHE 5.109339658247409
103 143 PHE SER 10.869656173563646
103 97 PHE HIS 11.219115360229036
103 105 PHE PRO 7.948802618650203
103 140 PHE ALA 10.724205795483398
103 145 PHE LEU 5.513085852232096
103 34 PHE PHE 5.713730242461467
103 42 PHE ALA 10.701480532267691
103 99 PHE LYS 8.298411053179573
103 137 PHE ILE 10.48797946828108
103 107 PHE GLY 3.496403232372264
103 44 PHE VAL 5.8726264182438594
103 142 PHE ILE 4.990242265524607
103 101 PHE GLN 9.63415423576512
104 138 GLU SER 5.9740815407797525
104 106 GLU LEU 8.9373944746187
104 109 GLU SER 10.594148664899569
104 135 GLU ALA 8.488443007785692
104 99 GLU LYS 11.35819339379766
104 100 GLU ALA 5.3527331521418535
104 131 GLU ALA 9.06148900190263
104 102 GLU TYR 8.47698294424382
104 134 GLU TYR 5.363774205956598
104 107 GLU GLY 3.0394769776897377
104 108 GLU ALA 6.37188145479609
104 101 GLU GLN 7.503385668797181
105 138 PRO SER 8.264724182357975
105 109 PRO SER 7.568065323730902
105 99 PRO LYS 11.605403954619065
105 100 PRO ALA 8.065629974598142
105 102 PRO TYR 7.59114788126143
105 38 PRO HIS 6.350545085772607
105 134 PRO TYR 8.129581261128152
105 41 PRO MET 8.492927895290638
105 107 PRO GLY 1.8046096606834516
105 108 PRO ALA 6.139899876533358
105 110 PRO LEU 11.687581622983341
105 34 PRO PHE 6.62532335402171
105 101 PRO GLN 8.326626416886548
105 103 PRO PHE 7.948802618650203
106 27 LEU GLY 2.862075297202182
106 109 LEU SER 6.6875535145565514
106 62 LEU VAL 6.072740110971433
106 33 LEU LYS 10.037550664756996
106 139 LEU GLY 2.862075297202182
106 29 LEU LYS 11.984440502992348
106 103 LEU PHE 7.4746269549422655
106 59 LEU GLY 2.862075297202182
106 141 LEU LEU 5.325466531915574
106 111 LEU LEU 9.294823534175816
106 35 LEU LEU 10.199880463852748
106 100 LEU ALA 10.142567481349001
106 26 LEU VAL 10.50756830365347
106 108 LEU ALA 7.562466626141062
106 31 LEU LEU 5.3524928398245555
106 32 LEU ILE 10.754598367052065
106 135 LEU ALA 10.609985537294035
106 104 LEU GLU 8.9373944746187
106 138 LEU SER 6.981957879756795
106 28 LEU LYS 12.691829400691292
106 102 LEU TYR 11.013399237213445
106 58 LEU LEU 9.309158722357887
106 110 LEU LEU 6.451168238416933
106 63 LEU LEU 9.324395827813118
106 34 LEU PHE 5.401413398215203
106 136 LEU ASP 11.265997648324745
106 30 LEU CYS 5.208785270063122
106 134 LEU TYR 8.20089817946128
106 137 LEU ILE 5.237952499584301
106 142 LEU ILE 9.028460963035817
107 109 GLY SER 6.131971123047331
107 62 GLY VAL 7.510344911805068
107 131 GLY ALA 9.423191215299859
107 139 GLY GLY 0.0
107 133 GLY ALA 8.700895337611453
107 103 GLY PHE 9.33224277436991
107 141 GLY LEU 7.769160479800873
107 111 GLY LEU 6.104122958910678
107 100 GLY ALA 10.004558094005647
107 31 GLY LEU 8.66204348633371
107 113 GLY ALA 9.570087199059383
107 130 GLY TRP 8.762718566257087
107 135 GLY ALA 8.11589921989941
107 104 GLY GLU 7.556777690714367
107 138 GLY SER 6.149997278475138
107 132 GLY ALA 11.067891409077484
107 102 GLY TYR 12.339663685449482
107 105 GLY PRO 6.97891041194792
107 140 GLY ALA 9.820411763482618
107 110 GLY LEU 5.385843420620882
107 63 GLY LEU 9.75777069968122
107 34 GLY PHE 8.252174309834
107 136 GLY ASP 9.115664150741033
107 30 GLY CYS 6.948822091807406
107 112 GLY SER 9.039114929668445
107 134 GLY TYR 5.309525560180615
107 137 GLY ILE 3.932270996105496
107 66 GLY ILE 7.449245639680481
108 114 ALA MET 10.555625256924891
108 131 ALA ALA 7.102804511984422
108 127 ALA LYS 11.40431776349781
108 133 ALA ALA 9.635501095952488
108 103 ALA PHE 12.012823099488768
108 106 ALA LEU 7.562466626141062
108 111 ALA LEU 6.0576427947806915
108 100 ALA ALA 11.0128496902399
108 113 ALA ALA 9.39660305494673
108 130 ALA TRP 6.31626167706377
108 135 ALA ALA 9.150722932766397
108 104 ALA GLU 6.37188145479609
108 138 ALA SER 8.615350934351197
108 132 ALA ALA 10.923006594991541
108 102 ALA TYR 13.218868610877411
108 105 ALA PRO 6.139899876533358
108 110 ALA LEU 8.288512236592995
108 112 ALA SER 6.4149148996934215
108 134 ALA TYR 5.1287385205873885
108 137 ALA ILE 8.231290881150631
109 104 SER GLU 10.594148664899569
109 106 SER LEU 6.6875535145565514
109 30 SER CYS 5.036673458335793
109 111 SER LEU 8.626343265283706
109 112 SER SER 5.56381133137798
109 33 SER LYS 8.02991282573198
109 114 SER MET 11.513930561398155
109 102 SER TYR 14.444561631003971
109 105 SER PRO 7.568065323730902
109 26 SER VAL 9.971060305445018
109 107 SER GLY 1.963341706548973
109 31 SER LEU 9.971343388566062
109 113 SER ALA 6.5204747004187436
109 34 SER PHE 9.065957535032947
109 103 SER PHE 12.897252269475256
110 27 LEU GLY 2.7846333432627186
110 62 LEU VAL 7.555757698442513
110 114 LEU MET 7.258377533794805
110 133 LEU ALA 8.42041907088509
110 106 LEU LEU 6.451168238416933
110 59 LEU GLY 2.7846333432627186
110 23 LEU GLY 2.7846333432627186
110 26 LEU VAL 6.797696933387508
110 108 LEU ALA 8.288512236592995
110 31 LEU LEU 9.308306899331306
110 113 LEU ALA 6.186243671678862
110 130 LEU TRP 8.720320781202707
110 135 LEU ALA 11.310538491992048
110 104 LEU GLU 12.825005212171943
110 138 LEU SER 10.819999443177037
110 28 LEU LYS 13.02489821499268
110 67 LEU GLY 2.7846333432627186
110 105 LEU PRO 11.687581622983341
110 63 LEU LEU 5.6980086650471415
110 64 LEU ALA 10.228228368699074
110 17 LEU ILE 5.947281132016243
110 115 LEU GLU 12.69049219962857
110 30 LEU CYS 6.257505693129898
110 112 LEU SER 8.477666938221102
110 134 LEU TYR 9.536960246145815
110 137 LEU ILE 5.088350118044309
110 107 LEU GLY 2.7846333432627186
110 66 LEU ILE 5.1146186678903165
111 109 LEU SER 8.626343265283706
111 114 LEU MET 4.886513601158492
111 131 LEU ALA 6.407700928521132
111 127 LEU LYS 10.356180554515486
111 128 LEU ASP 10.99215047413839
111 116 LEU HIS 11.132482787934908
111 133 LEU ALA 4.328883806752922
111 106 LEU LEU 9.294823534175816
111 70 LEU VAL 8.842225562150503
111 108 LEU ALA 6.0576427947806915
111 113 LEU ALA 7.902113504861656
111 130 LEU TRP 3.904155731013086
111 135 LEU ALA 7.957275157363478
111 104 LEU GLU 10.882209512738497
111 138 LEU SER 10.033788007124807
111 10 LEU ILE 8.44462133283451
111 126 LEU ALA 9.890571548425564
111 132 LEU ALA 7.829936538040028
111 105 LEU PRO 11.611830663128659
111 17 LEU ILE 8.521798862519073
111 115 LEU GLU 9.667836448969204
111 136 LEU ASP 7.918371734960731
111 129 LEU ALA 7.981442558702821
111 134 LEU TYR 6.307908118750199
111 137 LEU ILE 6.4203716208461366
111 107 LEU GLY 2.7634753225097977
111 66 LEU ILE 6.07237793570382
112 106 SER LEU 11.156596426596526
112 109 SER SER 5.56381133137798
112 114 SER MET 9.026235682168421
112 117 SER ARG 9.59236157528522
112 105 SER PRO 11.174726497226253
112 107 SER GLY 1.977748525902458
112 108 SER ALA 6.4149148996934215
112 110 SER LEU 8.477666938221102
112 130 SER TRP 5.49695132646046
112 115 SER GLU 6.085657561324581
112 116 SER HIS 6.428726758664028
113 106 ALA LEU 10.963622351396385
113 109 ALA SER 6.5204747004187436
113 30 ALA CYS 8.44246242950968
113 111 ALA LEU 7.902113504861656
113 117 ALA ARG 5.646492711839264
113 26 ALA VAL 7.981731148848812
113 107 ALA GLY 1.5226120138503272
113 108 ALA ALA 9.39660305494673
113 17 ALA ILE 7.290456113808607
113 110 ALA LEU 6.186243671678862
113 130 ALA TRP 7.808096713198803
113 115 ALA GLU 8.372366934832677
113 116 ALA HIS 4.60262117168771
113 118 ALA ILE 9.64339961748291
114 109 MET SER 11.513930561398155
114 131 MET ALA 10.039960788554911
114 119 MET GLY 4.001780240159258
114 122 MET MET 7.58725859782017
114 11 MET ALA 9.07621242326474
114 127 MET LYS 11.037284752872225
114 116 MET HIS 9.703804018055974
114 133 MET ALA 5.6269666524691075
114 13 MET THR 5.8880301246411
114 111 MET LEU 4.886513601158492
114 70 MET VAL 6.1405624060872475
114 73 MET LEU 8.761061165689833
114 108 MET ALA 10.555625256924891
114 130 MET TRP 5.991985954837231
114 118 MET ILE 5.77061627686219
114 10 MET ILE 5.012542482628101
114 126 MET ALA 8.352839648124874
114 15 MET LYS 12.497548015241009
114 67 MET GLY 4.001780240159258
114 132 MET ALA 10.166483717295757
114 110 MET LEU 7.258377533794805
114 17 MET ILE 5.722735183493434
114 112 MET SER 9.026235682168421
114 129 MET ALA 7.862202908792726
114 117 MET ARG 7.57686251404704
114 6 MET GLN 11.035175164283133
114 134 MET TYR 11.05530330876758
114 9 MET VAL 9.21680805297985
114 107 MET GLY 4.001780240159258
114 14 MET TRP 8.948468533241975
114 66 MET ILE 6.573765111229181
115 121 GLU LYS 10.786653744350168
115 123 GLU ASN 11.17660570861101
115 126 GLU ALA 8.765939457921396
115 111 GLU LEU 9.667836448969204
115 112 GLU SER 6.085657561324581
115 117 GLU ARG 9.703863409622533
115 119 GLU GLY 3.621174223490861
115 120 GLU GLY 3.621174223490861
115 122 GLU MET 4.406012094481852
115 108 GLU ALA 10.915924139077338
115 127 GLU LYS 6.095546023492373
115 113 GLU ALA 8.372366934832677
115 130 GLU TRP 6.187891721557992
115 118 GLU ILE 7.385682945637599
116 109 HIS SER 10.062160995443502
116 111 HIS LEU 11.132482787934908
116 112 HIS SER 6.428726758664028
116 114 HIS MET 9.703804018055974
116 119 HIS GLY 3.1835069973192476
116 110 HIS LEU 10.689847298258321
116 113 HIS ALA 4.60262117168771
116 118 HIS ILE 8.828256468900857
117 13 ARG THR 6.320408625908257
117 111 ARG LEU 10.8128782454481
117 112 ARG SER 9.59236157528522
117 16 ARG ASP 5.281015505946352
117 114 ARG MET 7.57686251404704
117 18 ARG ALA 10.512577419333958
117 15 ARG LYS 12.439240079330098
117 119 ARG GLY 3.718561893587398
117 113 ARG ALA 5.646492711839264
117 110 ARG LEU 9.510213346517293
117 14 ARG TRP 11.682479774064902
117 17 ARG ILE 6.178072412157924
117 115 ARG GLU 9.703863409622533
118 114 ILE MET 5.77061627686219
118 122 ILE MET 4.924399849650914
118 11 ILE ALA 9.894105808169444
118 127 ILE LYS 9.904138522091543
118 116 ILE HIS 8.828256468900857
118 13 ILE THR 4.819491518700989
118 111 ILE LEU 9.706628121243865
118 113 ILE ALA 9.64339961748291
118 130 ILE TRP 8.363815616648012
118 121 ILE LYS 5.973975111628337
118 10 ILE ILE 6.206978869137881
118 126 ILE ALA 6.672868787089561
118 12 ILE ALA 9.18057941846299
118 115 ILE GLU 7.385682945637599
118 8 ILE GLN 11.58674647261946
118 123 ILE ASN 9.351149242914245
118 112 ILE SER 10.668716546309108
118 6 ILE GLN 9.795388003419577
118 120 ILE GLY 2.942970229024623
118 9 ILE VAL 5.909217524739913
118 14 ILE TRP 12.358893382365789
119 121 GLY LYS 4.365784472223515
119 123 GLY ASN 10.168141520418471
119 13 GLY THR 8.976597172685219
119 112 GLY SER 11.903065193575927
119 114 GLY MET 10.612274666338353
119 117 GLY ARG 8.88194368932218
119 122 GLY MET 6.313048736533047
119 113 GLY ALA 11.51803897302394
119 115 GLY GLU 6.916044208441045
119 116 GLY HIS 8.464086823695284
120 123 GLY ASN 7.641993875655673
120 124 GLY ALA 10.551577679369357
120 126 GLY ALA 8.516801409904163
120 117 GLY ARG 12.427473995853688
120 122 GLY MET 6.375551610189722
120 115 GLY GLU 7.97191229657737
120 116 GLY HIS 11.623761128581227
120 118 GLY ILE 7.239247442517218
121 10 LYS ILE 10.710468445944526
121 123 LYS ASN 9.886739758580449
121 13 LYS THR 8.160996779451526
121 114 LYS MET 11.632215975849672
121 117 LYS ARG 10.51789711759254
121 119 LYS GLY 3.8685004815928354
121 9 LYS VAL 6.612035097638425
121 115 LYS GLU 10.786653744350168
121 116 LYS HIS 11.920920450018
121 118 LYS ILE 5.973975111628337
122 114 MET MET 7.58725859782017
122 131 MET ALA 10.376953312435692
122 119 MET GLY 2.778791851284823
122 127 MET LYS 5.02457319459402
122 128 MET ASP 10.571228987793893
122 116 MET HIS 9.569664660319674
122 124 MET ALA 8.250576916620332
122 111 MET LEU 9.114835360151156
122 113 MET ALA 10.451763017358157
122 130 MET TRP 6.09737283939915
122 118 MET ILE 4.924399849650914
122 10 MET ILE 8.238182515753458
122 126 MET ALA 4.4872092334700024
122 115 MET GLU 4.406012094481852
122 112 MET SER 9.072554443078715
122 129 MET ALA 8.062656075596546
122 117 MET ARG 10.419055755015094
122 6 MET GLN 8.903809220873052
122 120 MET GLY 2.778791851284823
122 9 MET VAL 8.667315145029646
122 125 MET ALA 9.006138858287184
123 121 ASN LYS 9.886739758580449
123 126 ASN ALA 4.584881073473108
123 129 ASN ALA 8.653054325008222
123 1 ASN GLY 2.4941808845403557
123 3 ASN SER 7.336311327276492
123 6 ASN GLN 5.076738125701132
123 119 ASN GLY 2.4941808845403557
123 120 ASN GLY 2.4941808845403557
123 9 ASN VAL 7.924529590883568
123 125 ASN ALA 4.956258209307215
123 127 ASN LYS 8.146346339999608
123 128 ASN ASP 10.305222042712856
123 2 ASN LEU 10.529989456334452
123 5 ASN ALA 7.4297015656489
123 7 ASN ARG 12.429630751789425
124 126 ALA ALA 7.2440067804481245
124 129 ALA ALA 9.825828588960192
124 122 ALA MET 8.250576916620332
124 127 ALA LYS 4.8365985734004076
124 128 ALA ASP 7.42296849734803
125 121 ALA LYS 14.229673717402889
125 123 ALA ASN 4.956258209307215
125 2 ALA LEU 7.969364178188823
125 129 ALA ALA 6.471221184382396
125 1 ALA GLY 1.5918329249127432
125 3 ALA SER 7.275256903762775
125 6 ALA GLN 4.5964694446175365
125 122 ALA MET 9.006138858287184
125 127 ALA LYS 7.810829509247727
125 128 ALA ASP 5.9982826225361965
125 130 ALA TRP 11.48758819688165
126 114 ALA MET 8.352839648124874
126 131 ALA ALA 9.667183795171347
126 3 ALA SER 8.785229201860616
126 119 ALA GLY 1.5630081138078322
126 122 ALA MET 4.4872092334700024
126 128 ALA ASP 8.165672487534062
126 5 ALA ALA 9.234102757092066
126 124 ALA ALA 7.2440067804481245
126 130 ALA TRP 7.919850913632423
126 2 ALA LEU 8.062608004418582
126 118 ALA ILE 6.672868787089561
126 7 ALA ARG 11.208997064192628
126 121 ALA LYS 9.976558099826912
126 10 ALA ILE 6.405223491084546
126 132 ALA ALA 10.347873301540861
126 115 ALA GLU 8.765939457921396
126 123 ALA ASN 4.584881073473108
126 129 ALA ALA 4.848733830246261
126 1 ALA GLY 1.5630081138078322
126 6 ALA GLN 4.483768480790713
126 120 ALA GLY 1.5630081138078322
126 9 ALA VAL 6.983331414332796
127 121 LYS LYS 13.18065153016183
127 123 LYS ASN 8.146346339999608
127 124 LYS ALA 4.8365985734004076
127 112 LYS SER 9.859887534229236
127 129 LYS ALA 8.728849914316033
127 131 LYS ALA 8.599828781043156
127 119 LYS GLY 3.5275274959775738
127 122 LYS MET 5.02457319459402
127 125 LYS ALA 7.810829509247727
127 130 LYS TRP 6.750196247540736
127 115 LYS GLU 6.095546023492373
128 123 ASP ASN 10.305222042712856
128 124 ASP ALA 7.42296849734803
128 2 ASP LEU 8.522284695207768
128 126 ASP ALA 8.165672487534062
128 1 ASP GLY 2.5598349241002283
128 131 ASP ALA 5.73957087503035
128 132 ASP ALA 7.213839594917857
128 6 ASP GLN 8.899145469609843
128 125 ASP ALA 5.9982826225361965
128 130 ASP TRP 9.61085913699727
128 133 ASP ALA 10.32894561612604
129 79 ALA MET 8.624372717396042
129 114 ALA MET 7.862202908792726
129 131 ALA ALA 6.864312447729707
129 3 ALA SER 9.492001561967026
129 122 ALA MET 8.062656075596546
129 127 ALA LYS 8.728849914316033
129 133 ALA ALA 6.004204443212821
129 124 ALA ALA 9.825828588960192
129 111 ALA LEU 7.981442558702821
129 73 ALA LEU 7.114037786191127
129 2 ALA LEU 4.4239392168287015
129 135 ALA ALA 9.98754524714364
129 7 ALA ARG 9.174460629681942
129 121 ALA LYS 13.947135613234224
129 10 ALA ILE 5.732478645927116
129 126 ALA ALA 4.848733830246261
129 132 ALA ALA 5.68747827520454
129 123 ALA ASN 8.653054325008222
129 1 ALA GLY 1.5556818164100297
129 6 ALA GLN 5.391543060136436
129 134 ALA TYR 10.77648855702879
129 125 ALA ALA 6.471221184382396
130 109 TRP SER 9.11568227285365
130 114 TRP MET 5.991985954837231
130 122 TRP MET 6.09737283939915
130 127 TRP LYS 6.750196247540736
130 128 TRP ASP 9.61085913699727
130 116 TRP HIS 9.572641895070062
130 133 TRP ALA 7.130477076567721
130 124 TRP ALA 11.086799117893333
130 111 TRP LEU 3.904155731013086
130 108 TRP ALA 6.31626167706377
130 113 TRP ALA 7.808096713198803
130 118 TRP ILE 8.363815616648012
130 135 TRP ALA 10.47198552906287
130 126 TRP ALA 7.919850913632423
130 132 TRP ALA 9.347406784818341
130 110 TRP LEU 8.720320781202707
130 115 TRP GLU 6.187891721557992
130 123 TRP ASN 12.076298347034127
130 112 TRP SER 5.49695132646046
130 117 TRP ARG 10.657220177143648
130 134 TRP TYR 8.20800993970472
130 107 TRP GLY 4.003854976915396
130 125 TRP ALA 11.48758819688165
131 104 ALA GLU 9.06148900190263
131 136 ALA ASP 9.08235155598325
131 124 ALA ALA 11.099001184323223
131 126 ALA ALA 9.667183795171347
131 111 ALA LEU 6.407700928521132
131 112 ALA SER 10.645744592310363
131 129 ALA ALA 6.864312447729707
131 134 ALA TYR 5.264779052925769
131 107 ALA GLY 1.5075942520232797
131 108 ALA ALA 7.102804511984422
131 125 ALA ALA 10.487408320748862
131 127 ALA LYS 8.599828781043156
131 128 ALA ASP 5.73957087503035
131 133 ALA ALA 6.953674264314943
131 135 ALA ALA 6.425628949404991
132 79 ALA MET 6.721911301499521
132 127 ALA LYS 12.182901178731168
132 128 ALA ASP 7.213839594917857
132 111 ALA LEU 7.829936538040028
132 2 ALA LEU 6.5948859762162115
132 130 ALA TRP 9.347406784818341
132 83 ALA MET 5.941455892343824
132 135 ALA ALA 4.812146192814698
132 126 ALA ALA 10.347873301540861
132 80 ALA VAL 8.838601910573676
132 69 ALA ALA 7.715616319290879
132 136 ALA ASP 5.6217171915124515
132 129 ALA ALA 5.68747827520454
132 1 ALA GLY 1.5860771889688978
132 134 ALA TYR 7.165846650081833
132 137 ALA ILE 10.111644208463128
132 125 ALA ALA 10.841846667908968
132 84 ALA LYS 12.480221556092628
133 79 ALA MET 7.750489636734911
133 114 ALA MET 5.6269666524691075
133 131 ALA ALA 6.953674264314943
133 68 ALA VAL 10.155859503871639
133 127 ALA LYS 12.074313910529256
133 128 ALA ASP 10.32894561612604
133 111 ALA LEU 4.328883806752922
133 65 ALA GLN 8.127633628948075
133 70 ALA VAL 6.185091864972142
133 73 ALA LEU 7.588963122157197
133 108 ALA ALA 9.635501095952488
133 130 ALA TRP 7.130477076567721
133 83 ALA MET 8.351069383554153
133 2 ALA LEU 8.013541786375027
133 135 ALA ALA 6.5653185185000735
133 138 ALA SER 10.440656756220779
133 10 ALA ILE 6.537475575238787
133 126 ALA ALA 9.55404139464538
133 67 ALA GLY 1.4769549748249877
133 110 ALA LEU 8.42041907088509
133 63 ALA LEU 11.375355940953126
133 69 ALA ALA 5.809355977892363
133 136 ALA ASP 4.839270031185657
133 112 ALA SER 11.561706075636492
133 129 ALA ALA 6.004204443212821
133 137 ALA ILE 7.095896621884132
133 107 ALA GLY 1.4769549748249877
133 66 ALA ILE 5.351800074911412
133 71 ALA SER 11.83513061227212
134 109 TYR SER 10.02048138632007
134 131 TYR ALA 5.264779052925769
134 139 TYR GLY 3.771214206285865
134 127 TYR LYS 13.002803192569885
134 128 TYR ASP 10.83428208871049
134 103 TYR PHE 10.776858213863827
134 106 TYR LEU 8.20089817946128
134 111 TYR LEU 6.307908118750199
134 100 TYR ALA 8.316824454593736
134 108 TYR ALA 5.1287385205873885
134 130 TYR TRP 8.20800993970472
134 104 TYR GLU 5.363774205956598
134 138 TYR SER 5.026540131848857
134 132 TYR ALA 7.165846650081833
134 105 TYR PRO 8.129581261128152
134 110 TYR LEU 9.536960246145815
134 136 TYR ASP 7.456109347212944
134 112 TYR SER 10.839209412846401
134 129 TYR ALA 10.77648855702879
134 137 TYR ILE 6.6484498075528995
134 107 TYR GLY 3.771214206285865
135 131 ALA ALA 6.425628949404991
135 139 ALA GLY 1.6016559247713162
135 128 ALA ASP 10.690724474930446
135 133 ALA ALA 6.5653185185000735
135 86 ALA VAL 8.955412827294323
135 111 ALA LEU 7.957275157363478
135 65 ALA GLN 8.291824401226094
135 108 ALA ALA 9.150722932766397
135 130 ALA TRP 10.47198552906287
135 83 ALA MET 5.938891873355314
135 104 ALA GLU 8.488443007785692
135 138 ALA SER 5.607357594773113
135 132 ALA ALA 4.812146192814698
135 140 ALA ALA 9.501011903934861
135 69 ALA ALA 8.70194858676234
135 129 ALA ALA 9.98754524714364
135 87 ALA GLY 1.6016559247713162
135 137 ALA ILE 7.301723240128793
135 107 ALA GLY 1.6016559247713162
135 84 ALA LYS 12.40534185854374
136 62 ASP VAL 9.77029605507093
136 79 ASP MET 6.68018869127112
136 131 ASP ALA 9.08235155598325
136 68 ASP VAL 7.82947208642857
136 139 ASP GLY 2.5133034391572577
136 133 ASP ALA 4.839270031185657
136 86 ASP VAL 7.64369138869123
136 141 ASP LEU 11.910740939095666
136 111 ASP LEU 7.918371734960731
136 65 ASP GLN 4.794177652254606
136 70 ASP VAL 8.34212864132478
136 130 ASP TRP 11.254536135213497
136 83 ASP MET 4.755285416719949
136 138 ASP SER 8.090521240607908
136 80 ASP VAL 10.184888401958428
136 67 ASP GLY 2.5133034391572577
136 132 ASP ALA 5.6217171915124515
136 140 ASP ALA 7.566996094496761
136 63 ASP LEU 11.752816799578678
136 69 ASP ALA 4.4251541666883405
136 129 ASP ALA 9.64128643231877
136 82 ASP GLN 7.3760280606271955
136 134 ASP TYR 7.456109347212944
136 87 ASP GLY 2.5133034391572577
136 107 ASP GLY 2.5133034391572577
136 66 ASP ILE 6.190612220688989
136 84 ASP LYS 12.499378269346671
137 27 ILE GLY 2.404834821444949
137 109 ILE SER 9.354463253710122
137 62 ILE VAL 5.012863569412926
137 131 ILE ALA 10.427183739593127
137 139 ILE GLY 2.404834821444949
137 133 ILE ALA 7.095896621884132
137 103 ILE PHE 10.48797946828108
137 106 ILE LEU 5.237952499584301
137 59 ILE GLY 2.404834821444949
137 141 ILE LEU 7.338355894827798
137 111 ILE LEU 6.4203716208461366
137 65 ILE GLN 5.828034919144075
137 108 ILE ALA 8.231290881150631
137 61 ILE LYS 11.77864830005586
137 130 ILE TRP 10.131522864498013
137 135 ILE ALA 7.301723240128793
137 104 ILE GLU 10.258033294875966
137 67 ILE GLY 2.404834821444949
137 132 ILE ALA 10.111644208463128
137 105 ILE PRO 10.581203454692682
137 58 ILE LEU 11.099993454905137
137 140 ILE ALA 6.605705440646754
137 110 ILE LEU 5.088350118044309
137 63 ILE LEU 7.462156525791373
137 64 ILE ALA 9.436293136604535
137 30 ILE CYS 8.711788042201306
137 112 ILE SER 11.593631457820008
137 134 ILE TYR 6.6484498075528995
137 107 ILE GLY 2.404834821444949
137 142 ILE ILE 9.397358123555225
137 66 ILE ILE 4.391829438007324
138 62 SER VAL 8.711332606246627
138 131 SER ALA 10.09553826473241
138 98 SER ILE 8.759280257999533
138 133 SER ALA 10.440656756220779
138 103 SER PHE 6.669197561816329
138 106 SER LEU 6.981957879756795
138 141 SER LEU 6.848164861733775
138 100 SER ALA 5.104195191514719
138 108 SER ALA 8.615350934351197
138 135 SER ALA 5.607357594773113
138 104 SER GLU 5.9740815407797525
138 143 SER SER 10.337359616966229
138 132 SER ALA 10.319126346535057
138 102 SER TYR 9.924058576193676
138 105 SER PRO 8.264724182357975
138 140 SER ALA 7.941438305861724
138 136 SER ASP 8.090521240607908
138 99 SER LYS 12.61131407922494
138 134 SER TYR 5.026540131848857
138 90 SER HIS 7.8310648082638705
138 107 SER GLY 1.952761612460299
138 142 SER ILE 5.30365013944425
138 101 SER GLN 11.431118755447585
139 62 GLY VAL 8.011598126179054
139 144 GLY GLY 0.0
139 98 GLY ILE 8.381603172323842
139 133 GLY ALA 11.424599286172592
139 86 GLY VAL 5.828039270021603
139 103 GLY PHE 8.39099162989038
139 89 GLY ARG 10.243258231104795
139 141 GLY LEU 7.019201453018233
139 65 GLY GLN 6.8510093155467455
139 100 GLY ALA 7.8245919759852205
139 83 GLY MET 8.856146580994242
139 135 GLY ALA 6.923949892090856
139 104 GLY GLU 10.376212966863104
139 91 GLY LYS 12.237879219277408
139 143 GLY SER 6.271921530775621
139 132 GLY ALA 11.332611601025368
139 88 GLY VAL 11.479567430938772
139 93 GLY TYR 8.189471865328292
139 145 GLY LEU 9.690645567290332
139 136 GLY ASP 7.420284633438317
139 82 GLY GLN 11.325527354492026
139 134 GLY TYR 8.61020520962727
139 87 GLY GLY 0.0
139 137 GLY ILE 7.485727476117331
139 90 GLY HIS 6.291559971755692
139 142 GLY ILE 4.1158031984917125
140 57 ALA ALA 11.614574620059406
140 62 ALA VAL 4.994257841071142
140 144 ALA GLY 1.616694179156718
140 68 ALA VAL 8.66833064378429
140 133 ALA ALA 11.255458082483692
140 86 ALA VAL 6.754538878357544
140 59 ALA GLY 1.616694179156718
140 65 ALA GLN 3.9276804350939925
140 61 ALA LYS 6.46836615509149
140 135 ALA ALA 9.501011903934861
140 138 ALA SER 7.941438305861724
140 143 ALA SER 5.743723003054753
140 67 ALA GLY 1.616694179156718
140 58 ALA LEU 8.870083769141537
140 63 ALA LEU 9.92288640215855
140 64 ALA ALA 8.081778635733821
140 145 ALA LEU 10.312328397169225
140 136 ALA ASP 7.566996094496761
140 60 ALA ALA 10.352471307332026
140 134 ALA TYR 11.051288727909057
140 137 ALA ILE 6.605705440646754
140 142 ALA ILE 7.116444319358736
140 66 ALA ILE 8.37465613158658
141 57 LEU ALA 10.457938206883545
141 27 LEU GLY 2.9167563453607754
141 62 LEU VAL 5.074986408297782
141 144 LEU GLY 2.9167563453607754
141 139 LEU GLY 2.9167563453607754
141 98 LEU ILE 8.53602063548055
141 103 LEU PHE 5.078001998831529
141 106 LEU LEU 5.325466531915574
141 59 LEU GLY 2.9167563453607754
141 146 LEU GLN 10.186460500273247
141 100 LEU ALA 9.247345447583172
141 61 LEU LYS 9.038520198229513
141 31 LEU LEU 5.527416268534223
141 135 LEU ALA 11.60869634596723
141 104 LEU GLU 10.927031584578419
141 138 LEU SER 6.848164861733775
141 45 LEU PHE 6.441356564300362
141 143 LEU SER 8.59243001215796
141 102 LEU TYR 10.160299006300281
141 55 LEU VAL 9.582222766734269
141 58 LEU LEU 5.2461677173471015
141 63 LEU LEU 10.988501141686514
141 145 LEU LEU 5.46114219190126
141 34 LEU PHE 6.376844306829498
141 136 LEU ASP 11.910740939095666
141 60 LEU ALA 10.669335037499518
141 47 LEU PHE 8.600046197354487
141 99 LEU LYS 13.318892081105313
141 134 LEU TYR 10.735923309016346
141 137 LEU ILE 7.338355894827798
141 107 LEU GLY 2.9167563453607754
141 54 LEU GLY 2.9167563453607754
142 62 ILE VAL 8.70413768778041
142 144 ILE GLY 2.2093556288146847
142 139 ILE GLY 2.2093556288146847
142 98 ILE ILE 4.694404844922315
142 86 ILE VAL 9.279735758810398
142 103 ILE PHE 4.990242265524607
142 146 ILE GLN 6.943894337538992
142 100 ILE ALA 6.226931335926824
142 135 ILE ALA 10.007000852976882
142 104 ILE GLU 10.040415215579229
142 138 ILE SER 5.30365013944425
142 91 ILE LYS 12.56493749966693
142 45 ILE PHE 8.684099421718038
142 102 ILE TYR 9.382821668863226
142 58 ILE LEU 8.986985413291864
142 140 ILE ALA 7.116444319358736
142 93 ILE TYR 7.96412621063336
142 145 ILE LEU 6.075421376386032
142 136 ILE ASP 11.250534750524869
142 99 ILE LYS 11.139945546373832
142 134 ILE TYR 10.324348726124944
142 137 ILE ILE 9.397358123555225
142 90 ILE HIS 6.2547424498308075
142 44 ILE VAL 9.184444999711609
142 147 ILE SER 10.206815110681754
142 101 ILE GLN 12.604738632271692
143 136 SER ASP 12.10210203975567
143 89 SER ARG 8.6755705006269
143 138 SER SER 10.337359616966229
143 141 SER LEU 8.59243001215796
143 62 SER VAL 9.409591748676256
143 146 SER GLN 6.086716006566167
143 87 SER GLY 1.984221266509525
143 137 SER ILE 11.788101220326384
143 58 SER LEU 9.196989281869941
143 139 SER GLY 1.984221266509525
143 140 SER ALA 5.743723003054753
143 93 SER TYR 5.214602399315327
143 61 SER LYS 6.382238365624967
143 90 SER HIS 8.930783576246373
143 145 SER LEU 8.558252764949875
143 147 SER SER 6.992648365396251
143 86 SER VAL 7.111665622349245
144 57 GLY ALA 7.6269899229504885
144 138 GLY SER 11.698040824544753
144 59 GLY GLY 0.0
144 60 GLY ALA 10.111223542748935
144 45 GLY PHE 10.16043295928498
144 141 GLY LEU 7.042760533168691
144 62 GLY VAL 8.077254531484883
144 146 GLY GLN 7.057426350569048
144 137 GLY ILE 12.004585333255633
144 58 GLY LEU 5.255401958001446
144 139 GLY GLY 0.0
144 140 GLY ALA 6.918141719142825
144 61 GLY LYS 4.162337397405632
144 142 GLY ILE 7.555267761521051
144 93 GLY TYR 8.970020250525792
144 147 GLY SER 4.1594518396730615
144 54 GLY GLY 0.0
145 41 LEU MET 9.50550181196163
145 139 LEU GLY 3.1301858466884545
145 46 LEU GLY 3.1301858466884545
145 98 LEU ILE 6.197789534022427
145 103 LEU PHE 5.513085852232096
145 59 LEU GLY 3.1301858466884545
145 141 LEU LEU 5.46114219190126
145 43 LEU ALA 10.204921716271658
145 31 LEU LEU 8.884677713254229
145 138 LEU SER 10.397909186103698
145 45 LEU PHE 4.43737458288411
145 143 LEU SER 8.558252764949875
145 55 LEU VAL 9.585891531212674
145 58 LEU LEU 5.672917604168921
145 140 LEU ALA 10.312328397169225
145 34 LEU PHE 8.563323025220255
145 42 LEU ALA 9.854688356858587
145 47 LEU PHE 5.732415030577084
145 99 LEU LYS 11.289681998774062
145 44 LEU VAL 6.31901289363694
145 142 LEU ILE 6.075421376386032
145 147 LEU SER 7.207139861700344
145 54 LEU GLY 3.1301858466884545
146 89 GLN ARG 11.381702681183642
146 91 GLN LYS 12.245890985155683
146 92 GLN GLY 3.5131827744993176
146 141 GLN LEU 10.186460500273247
146 94 GLN GLY 3.5131827744993176
146 143 GLN SER 6.086716006566167
146 144 GLN GLY 3.5131827744993176
146 97 GLN HIS 11.944959915533454
146 90 GLN HIS 8.543554766849192
146 139 GLN GLY 3.5131827744993176
146 140 GLN ALA 11.00786634254738
146 44 GLN VAL 10.042987356429283
146 142 GLN ILE 6.943894337538992
146 95 GLN ASN 9.417390556018114
146 96 GLN LYS 9.463355191934545
146 98 GLN ILE 5.816243256948211
146 93 GLN TYR 5.15573094524102
147 57 SER ALA 8.575207778163252
147 45 SER PHE 11.16818648473713
147 141 SER LEU 10.285859574944034
147 143 SER SER 6.992648365396251
147 144 SER GLY 1.5273412650887173
147 58 SER LEU 7.464903806118346
147 140 SER ALA 10.962263385508951
147 61 SER LYS 7.050360218925246
147 142 SER ILE 10.206815110681754
147 145 SER LEU 7.207139861700344
147 54 SER GLY 1.5273412650887173
In [46]:
decoy_res_list[1]["CB"].get_coord()
Out[46]:
array([138.452, -88.265, 150.778], dtype=float32)
In [45]:
decoy_res_list[73]["CA"].get_coord()
Out[45]:
array([144.094, -95.033, 151.089], dtype=float32)
In [47]:
dis([138.452, -88.265, 150.778],[144.094, -95.033, 151.089] )
Out[47]:
8.816728928576628
In [50]:
plt.plot(com_density - cb_density)
Out[50]:
[<matplotlib.lines.Line2D at 0x11fa96ba8>]
In [52]:
def phi_density_mediated_contact_com_well_debug(res_list, neighbor_list, parameter_list):
r_min, r_max, kappa, min_seq_sep, density_threshold, density_kappa = parameter_list
cb_density = calculate_com_density(res_list, neighbor_list)
r_min = float(r_min)
r_max = float(r_max)
kappa = float(kappa)
min_seq_sep = int(min_seq_sep)
density_threshold = float(density_threshold)
density_kappa = float(density_kappa)
phi_mediated_contact_well = np.zeros((2, 20,20))
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):
if res2globalindex - res1globalindex >= 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_com(res1, res2)
_pij_protein = prot_water_switchFunc_sigmaProt(
rho_i, rho_j, density_threshold, density_kappa) * interaction_well(rij, r_min, r_max, kappa)
_pij_water = prot_water_switchFunc_sigmaWater(
rho_i, rho_j, density_threshold, density_kappa) * interaction_well(rij, r_min, r_max, kappa)
phi_mediated_contact_well[0][res1type][res2type] += _pij_protein
phi_mediated_contact_well[1][res1type][res2type] += _pij_water
if not res1type == res2type:
phi_mediated_contact_well[0][res2type][res1type] += _pij_protein
phi_mediated_contact_well[1][res2type][res1type] += _pij_water
phis_to_return = []
for i in range(2):
for j in range(20):
for k in range(j, 20):
phis_to_return.append(phi_mediated_contact_well[i][j][k])
return phis_to_return, cb_density
def phi_density_mediated_contact_well_debug(res_list, neighbor_list, parameter_list):
r_min, r_max, kappa, min_seq_sep, density_threshold, density_kappa = parameter_list
cb_density = calculate_cb_density(res_list, neighbor_list)
r_min = float(r_min)
r_max = float(r_max)
kappa = float(kappa)
min_seq_sep = int(min_seq_sep)
density_threshold = float(density_threshold)
density_kappa = float(density_kappa)
phi_mediated_contact_well = np.zeros((2, 20,20))
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):
if res2globalindex - res1globalindex >= 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) * interaction_well(rij, r_min, r_max, kappa)
_pij_water = prot_water_switchFunc_sigmaWater(
rho_i, rho_j, density_threshold, density_kappa) * interaction_well(rij, r_min, r_max, kappa)
phi_mediated_contact_well[0][res1type][res2type] += _pij_protein
phi_mediated_contact_well[1][res1type][res2type] += _pij_water
if not res1type == res2type:
phi_mediated_contact_well[0][res2type][res1type] += _pij_protein
phi_mediated_contact_well[1][res2type][res1type] += _pij_water
phis_to_return = []
for i in range(2):
for j in range(20):
for k in range(j, 20):
phis_to_return.append(phi_mediated_contact_well[i][j][k])
return phis_to_return, cb_density
In [58]:
decoy_structure = decoy_structures[0]
decoy_res_list = get_res_list(decoy_structure)
decoy_neighbor_list = get_neighbor_list(decoy_structure)
# parameters = ['6.5', '9.5', '5.0', '10', '2.6', '7.0']
parameters = ['2.5', '6.5', '5.0', '10']
mediated_com = phi_pairwise_contact_well(decoy_res_list, decoy_neighbor_list, parameters)
mediated = phi_pairwise_contact_com_well(decoy_res_list, decoy_neighbor_list, parameters)
In [59]:
plt.plot(np.array(mediated_com)-np.array(mediated))
Out[59]:
[<matplotlib.lines.Line2D at 0x11fad8d30>]
In [ ]:
pdbFile = "/Users/weilu/Research/server/mar_2020/mass_iterative_run/iteration_new_4_without_burial/1poa/1/lastFrame.pdb"
parser = PDBParser()
s = parser.get_structure("X", pdbFile)
data = get_interaction_data(structure)a
Content source: luwei0917/awsemmd_script
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