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// Computations were done in vacuo with the GROMOS96 43B1 parameters set, withou

t reaction field.
// For more information about GROMOS96, refer to: W.F. van Gunsteren et al. (199
6) in Biomolecular
// simulation: the GROMOS96 manual and user guide. Vdf Hochschulverlag ETHZ (htt
p://igc.ethz.ch/gromos).
// When using those results, please mention that energy computations were done w
ith the GROMOS96
// implementation of Swiss-PdbViewer.
//------------------------------------------------------------------------------------------------------------------// residue
bonds
angles
torsion
improper nonBonded elec
trostatic constraint //
TOTAL
//------------------------------------------------------------------------------------------------------------------HHT
8
0.325
1.457
7.525
0.000
0.00
14.71
0.0000 // E=
24.019
LYSH
8
0.992
2.991
15.347
0.082
-13.99
114.64
0.0000 // E=
120.060
LYSH
9
0.420
4.094
4.320
0.162
-16.47
11.01
0.0000 // E=
3.539
LEU
10
0.433
3.640
3.335
0.089
-25.68
39.40
0.0000 // E=
21.214
GLY
11
0.314
0.430
3.931
0.966
-12.93
27.84
0.0000 // E=
20.546
LEU
12
0.701
4.883
4.379
1.320
-20.36
-5.90
0.0000 // E=
-14.977
LYSH
13
0.402
2.545
3.717
1.254
-32.23
-9.94
0.0000 // E=
-34.251
ASN
14
1.094
6.333
1.559
1.578
-24.78
171.01
0.0000 // E=
-185.220
ARG
15
1.335
3.231
3.160
0.792
-36.15
270.08
0.0000 // E=
-297.716
TYR
16
0.511
1.942
2.911
1.106
-65.15
-70.78
0.0000 // E=
-129.458
ALA
17
0.356
1.537
2.105
1.543
-25.80
-21.05
0.0000 // E=
-41.317
ALA
18
0.423
1.029
2.071
1.260
-21.40
-5.15
0.0000 // E=
-21.768
MET
19
0.489
4.986
3.312
0.790
-35.09
-5.12
0.0000 // E=
-30.629
THR
20
1.180
2.352
0.901
1.423
-35.25
-33.59
0.0000 // E=
-62.985
ARG
21
1.589
7.538
7.224
0.873
-43.47
232.43
0.0000 // E=
-258.674
GLY
22
0.674
2.357
0.562
0.140
-13.15
34.66
0.0000 // E=
25.239
LEU
23
0.873
4.957
4.258
0.633
-24.56
29.29
0.0000 // E=
15.445
GLY
24
0.302
0.997
2.017
0.254
-14.14
34.56
0.0000 // E=
23.992
TRP
25
0.422
2.243
3.139
0.382
-33.27
-11.50
0.0000 // E=
-38.585
GLN
26
1.019
4.695
3.830
0.579
-21.56
168.24
0.0000 // E=
-179.678
THR
27
0.438
3.375
5.446
1.026
-27.28
-17.38
0.0000 // E=
-34.373
SER
28
0.524
2.591
4.059
1.524
-17.24
4.79
0.0000 // E=
-3.758
TYR
29
0.655
3.771
2.747
3.113
-19.41

-30.31
GLN
143.28
PRO
-36.24
MET
-7.38
GLU
8.74
LYSH
6.22
VAL
3.46
PHE
19.32
PRO
-28.79
TYR
-42.44
ASP
3.23
LYSH
-1.34
TYR
-37.51
GLU
29.01
GLY
30.46
ILE
5.02
LYSH
-15.10
ILE
1.16
HISB
-9.13
ASP
-22.14
TRP
-22.30
ASP
8.30
LYSH
-3.82
TRP
-21.90
GLU
-3.35
ASP
26.74
PRO
-25.27
PHE
4.67
ARG
258.60
LEU
-8.78
THR

30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59

0.0000 // E=
1.364
0.0000 // E=
0.123
0.0000 // E=
0.459
0.0000 // E=
0.422
0.0000 // E=
0.380
0.0000 // E=
0.915
0.0000 // E=
1.577
0.0000 // E=
0.405
0.0000 // E=
0.651
0.0000 // E=
0.676
0.0000 // E=
0.657
0.0000 // E=
0.856
0.0000 // E=
0.815
0.0000 // E=
0.628
0.0000 // E=
1.462
0.0000 // E=
0.221
0.0000 // E=
1.265
0.0000 // E=
0.419
0.0000 // E=
0.561
0.0000 // E=
0.494
0.0000 // E=
0.953
0.0000 // E=
0.606
0.0000 // E=
0.306
0.0000 // E=
0.256
0.0000 // E=
0.574
0.0000 // E=
0.351
0.0000 // E=
0.226
0.0000 // E=
1.217
0.0000 // E=
0.152
0.0000 // E=
0.342

-39.440
9.112
-150.634
12.976
-26.516
8.693
-25.429
5.518
-12.683
2.515
-10.941
5.498
-14.616
3.522
-22.972
14.426
-18.178
7.619
-64.267
6.084
-22.653
6.385
-12.291
5.951
-62.071
5.250
-9.091
1.649
21.862
4.445
-22.341
1.931
-37.489
4.224
-26.963
4.096
-30.202
3.305
-40.212
6.202
-77.195
7.093
-4.824
3.810
-20.612
2.731
-91.943
2.252
-30.528
1.973
-6.306
13.792
-29.632
2.487
-46.490
5.145
-286.395
3.944
-38.849
0.836

2.965

0.924

-21.72

20.396

0.184

-23.95

4.299

0.982

-32.48

2.924

1.243

-31.53

5.113

0.622

-25.80

1.979

3.462

-29.93

4.465

2.104

-53.95

20.624

0.689

-25.54

8.166

2.769

-41.03

4.985

1.807

-39.44

3.260

1.503

-22.75

3.828

1.684

-36.89

1.568

1.334

-47.07

1.401

0.706

-12.98

1.688

1.991

-36.95

14.355

0.188

-39.09

0.935

1.900

-36.45

1.686

0.735

-28.01

5.139

1.476

-28.55

5.040

1.915

-68.54

2.009

2.292

-25.47

5.133

0.168

-26.51

1.776

0.249

-75.11

4.168

0.441

-34.30

4.044

0.918

-40.56

17.590

0.082

-36.18

4.334

0.518

-58.72

5.064

1.292

-40.51

4.286

2.327

-40.77

4.694

0.372

-29.65

-29.90
MET
-5.35
ASP
1.79
ALA
-4.45
TYR
-68.24
TRP
-30.50
LYSH
-12.52
TYR
-55.42
GLN
150.15
GLY
17.74
GLU
-9.42
LYSH
-21.67
GLU
-20.99
LYSH
-16.71
LYSH
-13.83
LEU
-17.11
TYR
-66.24
ALA
-18.33
VAL
-18.96
ILE
-16.49
ASP
-13.10
ALA
-22.16
PHE
-17.43
ALA
-11.55
GLN
173.13
ASN
168.78
ASN
151.10
GLY
25.36
GLN
185.57
LEU
-2.72
SER

60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89

0.0000 // E=
0.337
0.0000 // E=
0.735
0.0000 // E=
0.333
0.0000 // E=
0.712
0.0000 // E=
0.466
0.0000 // E=
0.562
0.0000 // E=
0.465
0.0000 // E=
1.647
0.0000 // E=
0.688
0.0000 // E=
0.791
0.0000 // E=
0.526
0.0000 // E=
0.289
0.0000 // E=
0.466
0.0000 // E=
0.508
0.0000 // E=
0.524
0.0000 // E=
0.424
0.0000 // E=
0.474
0.0000 // E=
0.723
0.0000 // E=
1.004
0.0000 // E=
0.553
0.0000 // E=
0.387
0.0000 // E=
0.531
0.0000 // E=
0.387
0.0000 // E=
1.125
0.0000 // E=
1.202
0.0000 // E=
1.424
0.0000 // E=
0.678
0.0000 // E=
1.292
0.0000 // E=
0.583
0.0000 // E=
0.465

-53.307
4.010
-31.161
3.200
-18.868
0.958
-30.966
2.023
-124.291
2.827
-66.740
4.176
-32.337
2.818
-91.150
6.971
-186.126
1.501
5.439
4.747
-33.650
3.641
-54.732
2.525
-56.065
1.658
-40.925
1.764
-44.434
4.234
-57.903
5.209
-97.044
0.988
-34.981
6.593
-32.146
4.850
-39.555
2.416
-35.631
1.791
-39.416
3.670
-69.486
1.375
-33.258
7.223
-185.363
4.928
-179.686
6.492
-162.635
3.683
10.090
10.496
-211.535
2.568
-25.802
5.475

3.871

2.889

-36.92

2.406

2.250

-29.25

1.245

1.193

-30.24

3.366

2.078

-64.23

1.761

2.043

-43.34

5.703

0.589

-30.85

3.083

1.092

-43.18

1.062

2.023

-47.68

2.073

0.957

-17.52

2.929

0.623

-33.32

2.637

0.550

-40.42

3.982

1.350

-43.22

3.468

1.852

-31.66

2.677

0.641

-36.19

1.485

0.487

-47.52

9.552

4.999

-50.99

2.991

1.280

-22.39

0.923

3.769

-25.20

7.474

3.958

-40.35

2.445

1.348

-29.30

1.627

0.654

-21.71

1.735

3.218

-61.21

2.255

1.412

-27.13

1.538

0.417

-22.54

1.991

0.385

-19.42

4.309

2.930

-26.69

0.560

0.301

-20.49

5.570

0.640

-43.96

0.422

0.528

-27.19

2.788

0.469

-17.82

-15.57
ILE
0.23
SER
-32.37
ASP
-13.38
ALA
-14.44
ARG
271.56
TYR
-63.11
VAL
-18.25
ASN
194.42
ALA
-14.90
LEU
-14.90
LYSH
-20.44
VAL
-20.15
PHE
-19.78
ILE
-12.60
GLN
129.31
GLY
33.59
PHE
-3.67
THR
-6.14
PRO
-38.35
LEU
-13.92
GLU
-16.35
TYR
-53.41
MET
-17.26
ALA
-20.88
HISA
-32.89
ARG
238.78
GLY
18.36
PHE
-12.62
ALA
-7.02
HISA

90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119

0.0000 // E=
0.920
0.0000 // E=
1.012
0.0000 // E=
0.559
0.0000 // E=
0.686
0.0000 // E=
1.548
0.0000 // E=
0.665
0.0000 // E=
0.848
0.0000 // E=
1.404
0.0000 // E=
0.351
0.0000 // E=
0.327
0.0000 // E=
0.419
0.0000 // E=
1.318
0.0000 // E=
0.711
0.0000 // E=
1.843
0.0000 // E=
1.355
0.0000 // E=
0.413
0.0000 // E=
0.198
0.0000 // E=
2.228
0.0000 // E=
0.624
0.0000 // E=
0.523
0.0000 // E=
0.716
0.0000 // E=
0.380
0.0000 // E=
0.344
0.0000 // E=
0.315
0.0000 // E=
0.802
0.0000 // E=
1.834
0.0000 // E=
0.691
0.0000 // E=
0.384
0.0000 // E=
0.483
0.0000 // E=
0.544

-24.197
3.607
-30.627
3.168
-47.702
3.342
-44.462
6.135
-36.365
4.101
-315.722
4.687
-118.642
3.612
-45.239
4.337
-236.501
1.102
-42.822
2.713
-62.159
3.651
-75.918
5.012
-48.493
2.833
-78.783
5.529
-38.980
6.412
-171.676
3.182
14.840
4.061
-55.544
10.329
-16.054
18.625
-43.981
4.129
-46.126
3.511
-62.829
1.766
-99.853
1.669
-60.718
2.388
-41.445
1.746
-74.708
5.129
-263.504
1.600
-1.954
3.714
-68.182
0.727
-28.528
2.319

3.853

2.836

-42.07

1.347

0.338

-21.19

0.334

0.980

-36.30

0.589

1.677

-31.01

4.277

1.526

-55.62

2.721

2.349

-65.95

0.719

1.720

-33.89

1.598

1.828

-51.25

2.755

0.635

-32.76

1.476

0.289

-52.06

4.335

0.951

-64.84

1.504

4.662

-40.84

3.497

0.992

-67.04

2.516

2.033

-38.30

3.917

2.738

-56.79

1.947

1.173

-25.47

3.550

0.803

-60.48

5.663

3.732

-31.87

15.389

1.840

-42.11

10.456

1.350

-48.66

4.897

0.554

-56.16

3.329

0.366

-52.29

5.307

0.607

-51.38

3.758

2.157

-29.18

4.506

1.790

-50.66

4.329

1.931

-37.94

0.757

0.420

-23.78

3.994

3.433

-67.09

2.941

1.064

-26.72

4.027

1.063

-38.50

-22.08
ILE
21.12
GLY
17.17
ARG
264.83
HISA
-16.93
PHE
-0.08
THR
9.88
GLY
25.68
GLU
27.14
GLY
33.80
ALA
-8.42
ARG
279.53
VAL
-15.48
ALA
-12.37
CYSH
-20.56
GLN
196.58
MET
-19.01
GLN
190.28
SER
-48.94
ILE
-18.50
ASP
-19.88
GLU
-29.38
LEU
-14.68
ARG
288.45
HISA
-28.04
PHE
-13.37
GLN
183.86
THR
-39.33
GLU
-21.17
MET
-14.62
HISA

120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149

0.0000 // E=
1.478
0.0000 // E=
0.625
0.0000 // E=
1.690
0.0000 // E=
0.504
0.0000 // E=
0.398
0.0000 // E=
1.216
0.0000 // E=
0.146
0.0000 // E=
1.238
0.0000 // E=
0.529
0.0000 // E=
0.344
0.0000 // E=
1.441
0.0000 // E=
1.105
0.0000 // E=
0.406
0.0000 // E=
0.420
0.0000 // E=
1.309
0.0000 // E=
0.503
0.0000 // E=
1.165
0.0000 // E=
1.025
0.0000 // E=
1.524
0.0000 // E=
0.712
0.0000 // E=
0.790
0.0000 // E=
0.591
0.0000 // E=
1.493
0.0000 // E=
0.432
0.0000 // E=
0.539
0.0000 // E=
0.971
0.0000 // E=
0.718
0.0000 // E=
0.395
0.0000 // E=
0.475
0.0000 // E=
0.445

-52.623
4.664
-15.720
3.820
5.763
7.501
-269.971
7.354
-57.492
2.097
-61.367
2.955
-3.787
1.081
6.514
3.808
-7.537
1.223
13.419
1.399
-36.611
6.181
-318.807
4.169
-38.922
1.356
-42.716
1.706
-61.598
5.851
-221.785
1.879
-63.487
8.572
-226.097
1.897
-75.032
5.334
-33.776
2.901
-67.852
6.906
-76.706
2.055
-52.088
4.276
-325.559
4.858
-79.106
1.911
-68.544
5.271
-213.620
3.101
-67.773
2.090
-70.889
2.398
-44.774
2.638

2.413

2.209

-47.61

2.870

1.452

-20.17

16.171

1.692

-32.19

2.005

1.610

-52.03

5.334

0.672

-69.79

7.594

3.070

-28.50

1.781

0.180

-22.36

2.587

2.197

-44.51

2.286

0.360

-24.78

2.322

0.993

-33.25

7.938

2.266

-57.10

0.752

3.747

-33.21

1.974

0.701

-34.78

1.154

0.469

-44.78

2.992

0.738

-36.09

4.588

1.443

-52.89

5.762

2.024

-53.34

3.841

0.835

-33.69

3.744

4.580

-30.46

3.349

0.670

-55.61

1.336

0.969

-57.32

2.983

0.789

-43.83

7.880

2.378

-53.14

3.054

2.407

-61.81

3.628

1.230

-62.48

1.568

0.906

-38.48

1.043

1.768

-35.08

4.670

1.029

-57.90

6.716

1.841

-41.58

2.927

1.078

-37.77

-10.32
ALA
-24.28
LEU
-20.86
SER
-19.43
HISB
-19.20
TYR
-55.31
ASN
174.22
LYSH
-2.87
TYR
-40.47
PHE
-1.83
ASN
128.18
GLY
27.96
LEU
-3.23
HISA
-6.43
ASN
174.39
SER
-33.24
ILE
-6.80
HISA
-11.09
TRP
-41.62
TYR
-51.01
ASP
-5.32
ARG
265.35
VAL
-15.01
TRP
-30.91
TYR
-48.78
LEU
-16.46
SER
-57.94
VAL
12.96
PRO
-35.25
LYSH
-23.14
SER

150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179

0.0000 // E=
0.473
0.0000 // E=
0.433
0.0000 // E=
0.612
0.0000 // E=
0.870
0.0000 // E=
0.635
0.0000 // E=
1.155
0.0000 // E=
0.517
0.0000 // E=
0.689
0.0000 // E=
0.143
0.0000 // E=
1.586
0.0000 // E=
0.750
0.0000 // E=
0.759
0.0000 // E=
0.740
0.0000 // E=
1.377
0.0000 // E=
0.405
0.0000 // E=
1.189
0.0000 // E=
0.215
0.0000 // E=
0.528
0.0000 // E=
0.455
0.0000 // E=
0.521
0.0000 // E=
1.248
0.0000 // E=
0.781
0.0000 // E=
0.821
0.0000 // E=
0.664
0.0000 // E=
0.339
0.0000 // E=
0.640
0.0000 // E=
2.466
0.0000 // E=
0.518
0.0000 // E=
0.483
0.0000 // E=
0.698

-41.003
2.050
-47.143
4.256
-56.189
4.409
-30.084
3.363
-57.137
2.681
-117.505
7.976
-192.866
3.967
-32.688
4.144
-78.795
2.696
-59.791
7.286
-153.897
5.365
10.879
3.405
-36.397
13.255
-26.543
6.849
-198.862
5.183
-55.252
4.681
-20.730
3.084
-54.469
3.813
-112.741
3.114
-116.296
3.431
-35.973
7.015
-296.578
2.274
-46.804
10.411
-80.274
5.317
-102.215
3.798
-62.716
3.080
-75.995
7.301
-7.243
16.524
-38.533
2.513
-68.813
4.068

0.479

0.259

-26.12

6.417

0.977

-47.41

3.022

2.177

-20.87

6.183

4.226

-52.58

5.611

3.341

-74.46

0.908

3.792

-32.47

0.532

0.297

-35.13

1.805

4.887

-49.85

1.826

1.583

-64.21

2.228

1.984

-38.80

1.712

0.273

-25.18

14.756

5.121

-57.21

4.277

1.540

-39.92

4.868

2.705

-40.27

4.178

0.362

-32.14

4.384

2.799

-26.98

2.917

2.660

-52.25

3.210

3.048

-81.71

1.481

3.138

-73.47

1.125

0.117

-35.85

13.959

0.850

-54.30

3.261

1.103

-39.21

4.331

3.425

-68.36

4.981

4.054

-68.45

2.449

1.720

-54.56

5.538

0.603

-27.91

2.755

2.591

-35.31

21.131

1.359

-42.82

3.455

1.735

-53.86

1.123

0.757

-25.93

-49.08
PHE
-11.25
PHE
-12.85
GLU
-14.70
ASP
-24.83
ALA
-6.19
ALA
-3.09
THR
14.15
GLY
75.93
GLY
52.01
PRO
-33.90
PHE
-2.82
GLU
-14.49
PHE
-15.21
LEU
-17.57
THR
-26.48
ALA
-19.26
VAL
-21.10
SER
-18.03
PHE
-15.89
SER
-28.24
PHE
-7.58
GLU
-15.66
TYR
-49.36
VAL
-6.62
LEU
-20.08
THR
-33.57
ASN
170.80
LEU
-1.90
LEU
-5.93
PHE

180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209

0.0000 // E=
0.575
0.0000 // E=
0.178
0.0000 // E=
0.430
0.0000 // E=
0.621
0.0000 // E=
0.302
0.0000 // E=
0.445
0.0000 // E=
0.995
0.0000 // E=
0.335
0.0000 // E=
1.135
0.0000 // E=
0.528
0.0000 // E=
0.461
0.0000 // E=
0.418
0.0000 // E=
0.411
0.0000 // E=
0.584
0.0000 // E=
0.930
0.0000 // E=
0.329
0.0000 // E=
0.599
0.0000 // E=
0.242
0.0000 // E=
0.339
0.0000 // E=
0.351
0.0000 // E=
0.662
0.0000 // E=
0.686
0.0000 // E=
0.648
0.0000 // E=
1.404
0.0000 // E=
0.791
0.0000 // E=
1.134
0.0000 // E=
0.842
0.0000 // E=
0.385
0.0000 // E=
0.463
0.0000 // E=
0.329

-68.364
1.662
-73.997
3.293
-63.327
1.863
-46.587
4.123
-56.782
1.504
-35.756
2.898
-22.058
3.654
4.648
0.969
61.895
3.365
42.013
16.708
-39.797
2.600
-62.684
3.388
-52.876
1.243
-72.528
5.961
-57.431
1.598
-61.048
1.689
-46.096
6.379
-41.723
2.072
-49.588
3.480
-73.651
1.820
-59.763
4.177
-55.554
8.502
-51.133
2.339
-98.236
2.356
-32.331
4.725
-53.303
4.646
-50.992
6.048
-195.171
3.443
-44.320
3.708
-37.578
2.432

3.144

1.639

-69.76

12.566

1.162

-67.68

3.964

2.087

-40.23

2.588

1.418

-40.71

2.137

0.825

-34.33

0.612

0.155

-23.08

4.238

1.620

-20.01

1.251

1.040

-17.63

0.350

1.044

-15.89

19.158

0.982

-43.28

3.891

1.410

-68.22

2.841

0.340

-45.37

2.984

2.199

-64.15

5.794

0.538

-52.74

3.347

1.108

-41.55

2.028

0.328

-31.21

2.865

4.067

-34.53

2.511

0.551

-36.93

3.816

1.549

-66.94

3.300

0.956

-37.95

3.963

1.767

-58.54

6.318

1.845

-52.83

3.670

2.936

-58.47

2.529

1.059

-33.06

5.268

3.520

-47.53

3.601

3.301

-30.10

2.419

1.928

-35.61

2.902

1.284

-50.44

6.575

0.977

-43.37

6.588

1.372

-53.81

-14.00
VAL
9.99
PRO
-31.22
PHE
-11.98
MET
-14.70
SER
2.02
GLY
13.07
ALA
-21.90
ALA
-7.83
TYR
-59.67
ASN
177.19
GLY
28.42
ASP
-34.20
MET
-9.08
SER
-21.82
THR
-23.66
VAL
-14.22
THR
-29.25
PHE
22.22
GLY
23.94
PHE
-7.80
SER
-25.70
ALA
-26.50
GLN
184.14
SER
-41.76
ASP
-11.91
GLU
-22.27
SER
-32.90
ARG
277.29
HISA
-25.90
MET

210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239

0.0000 // E=
2.085
0.0000 // E=
0.398
0.0000 // E=
0.304
0.0000 // E=
0.544
0.0000 // E=
0.773
0.0000 // E=
0.381
0.0000 // E=
0.380
0.0000 // E=
0.492
0.0000 // E=
0.516
0.0000 // E=
1.451
0.0000 // E=
0.673
0.0000 // E=
0.508
0.0000 // E=
0.531
0.0000 // E=
1.025
0.0000 // E=
0.595
0.0000 // E=
0.893
0.0000 // E=
0.625
0.0000 // E=
1.109
0.0000 // E=
0.439
0.0000 // E=
0.339
0.0000 // E=
0.620
0.0000 // E=
0.635
0.0000 // E=
1.240
0.0000 // E=
0.501
0.0000 // E=
0.706
0.0000 // E=
0.489
0.0000 // E=
1.219
0.0000 // E=
1.577
0.0000 // E=
0.572
0.0000 // E=
0.340

-57.087
9.269
2.868
19.764
-36.861
2.716
-71.828
3.064
-58.256
2.111
-18.828
1.075
-3.417
1.935
-50.333
1.377
-25.098
4.089
-92.644
4.492
-210.391
5.645
18.654
3.225
-68.848
2.860
-31.776
2.221
-46.545
3.097
-53.243
5.602
-39.603
3.139
-47.173
1.435
-23.906
1.363
5.183
2.362
-37.990
1.752
-49.700
4.933
-51.923
6.783
-208.220
1.526
-56.288
4.710
-48.450
4.443
-64.731
4.246
-42.990
4.085
-324.915
6.430
-77.593
2.112

2.293

3.378

-24.15

14.945

0.752

-41.50

6.170

1.413

-70.45

4.912

1.191

-53.27

1.653

1.242

-26.62

3.362

0.903

-22.20

2.279

1.413

-34.44

2.396

1.645

-23.18

5.793

0.392

-43.76

1.378

0.608

-41.13

0.896

1.402

-18.39

3.029

1.038

-42.45

3.621

2.102

-31.81

3.798

1.218

-32.99

2.500

1.201

-36.97

2.138

3.959

-37.98

4.263

1.546

-27.50

6.234

3.134

-58.04

2.907

0.621

-24.09

4.507

1.896

-39.29

2.701

1.316

-30.38

0.392

0.379

-31.76

4.206

0.820

-37.13

1.233

1.126

-18.92

4.420

2.582

-48.96

3.099

0.985

-51.48

3.752

3.113

-22.42

3.734

0.170

-57.20

3.205

0.565

-62.47

3.434

0.548

-46.76

-18.37
THR
-32.71
LEU
16.12
GLY
21.96
ILE
-15.17
GLU
-17.10
CYSH
-18.80
ILE
-16.18
LYSH
-17.52
PHE
-16.07
MET
-21.41
LEU
-10.25
GLU
-8.84
GLN
196.55
ASP
6.17
PRO
-27.83
ASP
0.50
ASN
215.56
VAL
8.49
PRO
-34.51
ILE
-8.08
VAL
-18.23
GLN
188.36
ARG
275.08
TRP
-31.81
ILE
-18.71
ASP
-18.20
LYSH
-22.62
TRP
-32.59
PHE
-16.19
TRP

240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269

0.0000 // E=
0.607
0.0000 // E=
1.086
0.0000 // E=
0.529
0.0000 // E=
0.761
0.0000 // E=
0.426
0.0000 // E=
0.337
0.0000 // E=
0.593
0.0000 // E=
0.480
0.0000 // E=
0.578
0.0000 // E=
0.547
0.0000 // E=
0.434
0.0000 // E=
0.488
0.0000 // E=
1.306
0.0000 // E=
1.457
0.0000 // E=
0.529
0.0000 // E=
0.592
0.0000 // E=
1.292
0.0000 // E=
2.615
0.0000 // E=
0.488
0.0000 // E=
1.333
0.0000 // E=
1.119
0.0000 // E=
1.335
0.0000 // E=
1.505
0.0000 // E=
0.436
0.0000 // E=
1.541
0.0000 // E=
0.641
0.0000 // E=
0.576
0.0000 // E=
0.252
0.0000 // E=
0.392
0.0000 // E=
0.440

-58.695
2.358
-56.531
3.285
-24.657
2.176
-0.754
6.016
-46.319
3.531
-54.668
3.340
-53.392
5.943
-50.925
1.035
-64.097
3.972
-73.794
2.959
-61.384
1.780
-52.200
4.702
-33.495
9.685
-232.545
3.544
-20.603
14.958
-16.650
3.661
-19.996
5.022
-248.864
8.277
-4.139
16.129
-26.784
1.946
-41.010
4.030
-47.945
6.115
-231.939
4.242
-302.897
4.261
-105.004
3.012
-45.956
2.588
-56.157
2.017
-72.614
6.895
-101.400
1.319
-59.463
3.854

3.489

1.732

-32.01

2.431

1.844

-49.42

2.663

0.302

-28.38

5.695

2.984

-46.61

1.543

1.382

-44.45

1.866

1.470

-41.61

6.620

4.222

-52.12

3.165

1.000

-52.26

2.751

1.942

-66.96

8.003

0.748

-52.23

3.063

1.672

-48.90

2.026

0.458

-32.33

3.570

1.597

-52.15

6.005

1.311

-39.08

16.564

2.040

-22.92

1.359

0.747

-26.86

1.727

1.342

-42.68

1.891

2.243

-27.65

16.771

2.087

-27.75

5.367

0.567

-42.14

1.139

1.859

-37.86

2.695

2.122

-55.84

5.724

0.792

-40.08

1.503

2.711

-82.11

4.576

2.078

-38.46

2.854

1.455

-45.50

2.718

0.183

-55.49

4.112

3.015

-83.08

7.608

0.841

-53.43

4.087

2.051

-85.49

-22.97
ARG
243.29
GLY
16.42
TYR
-53.60
ARG
278.32
LEU
-13.68
LEU
-24.50
SER
-36.11
ILE
-14.80
VAL
-14.44
ALA
-19.38
MET
-23.76
MET
-20.63
GLN
189.58
ASP
-28.58
TYR
-53.43
MET
-0.53
LEU
26.66
PRO
-29.34
ASN
190.94
ARG
261.02
VAL
9.36
MET
-6.41
SER
-38.34
TRP
-23.89
ARG
279.92
GLU
-22.02
SER
-46.06
TRP
-39.33
GLU
-22.68
MET

270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299

0.0000 // E=
1.822
0.0000 // E=
0.549
0.0000 // E=
0.658
0.0000 // E=
1.121
0.0000 // E=
0.604
0.0000 // E=
0.515
0.0000 // E=
0.784
0.0000 // E=
1.234
0.0000 // E=
1.106
0.0000 // E=
0.461
0.0000 // E=
0.379
0.0000 // E=
0.530
0.0000 // E=
1.372
0.0000 // E=
0.268
0.0000 // E=
0.341
0.0000 // E=
0.350
0.0000 // E=
1.426
0.0000 // E=
0.472
0.0000 // E=
0.979
0.0000 // E=
1.481
0.0000 // E=
0.973
0.0000 // E=
0.552
0.0000 // E=
0.364
0.0000 // E=
0.391
0.0000 // E=
1.540
0.0000 // E=
0.532
0.0000 // E=
0.895
0.0000 // E=
0.763
0.0000 // E=
0.355
0.0000 // E=
0.571

-98.026
4.222
-288.643
1.454
-0.839
1.787
-113.515
5.208
-325.253
3.245
-52.592
5.838
-65.490
2.791
-60.435
5.453
-42.086
2.766
-47.313
1.528
-51.789
2.416
-74.046
7.053
-69.888
8.483
-231.735
6.879
-64.122
6.316
-118.573
4.318
-52.098
5.842
-8.312
16.167
-36.594
3.562
-209.854
6.227
-302.016
1.508
-8.980
3.018
-38.532
1.756
-71.373
3.110
-92.323
4.655
-313.366
3.021
-57.438
3.706
-77.507
2.310
-118.645
1.439
-46.711
2.311

13.862

1.546

-66.80

2.214

0.458

-21.94

3.928

1.726

-68.02

5.181

4.100

-62.54

2.263

1.099

-46.12

2.941

0.783

-51.06

4.005

0.881

-32.79

1.408

3.709

-39.09

3.223

1.099

-41.07

2.303

0.499

-37.20

3.466

0.897

-57.45

4.001

1.199

-62.05

3.211

1.860

-57.08

5.612

1.638

-49.94

1.975

1.591

-75.37

3.273

0.557

-60.07

3.618

0.189

-46.05

16.444

0.340

-40.68

4.974

1.298

-29.73

2.062

2.040

-52.81

5.265

1.658

-27.74

3.779

0.162

-39.63

2.383

0.890

-38.43

3.780

3.722

-79.44

5.321

2.405

-47.37

4.079

0.835

-43.89

2.395

2.114

-40.56

2.025

1.490

-85.91

16.569

0.707

-43.10

2.826

1.126

-42.21

-13.00
TYR
-46.59
VAL
-6.92
GLU
-3.55
GLN
179.68
ASN
138.22
GLY
56.52
GLY
20.89
ALA
-15.29
LEU
-17.03
PHE
-12.71
LYSH
-9.56
ASP
-4.52
LEU
-19.09
ALA
-17.14
ARG
258.30
TYR
-11.22
GLY
27.01
ILE
2.09
ARG
258.78
LYSH
22.46
PRO
-37.80
LYSH
38.22
GLY
21.39
TRP
-43.85
ASP
-7.68
GLN
180.88
ALA
-3.28
CYSH
-6.15
GLU
18.78
GLY

300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329

0.0000 // E=
0.503
0.0000 // E=
0.706
0.0000 // E=
0.388
0.0000 // E=
1.221
0.0000 // E=
1.793
0.0000 // E=
0.823
0.0000 // E=
0.536
0.0000 // E=
0.658
0.0000 // E=
0.610
0.0000 // E=
0.267
0.0000 // E=
0.443
0.0000 // E=
0.561
0.0000 // E=
0.369
0.0000 // E=
0.363
0.0000 // E=
1.554
0.0000 // E=
0.874
0.0000 // E=
0.566
0.0000 // E=
1.186
0.0000 // E=
1.320
0.0000 // E=
1.040
0.0000 // E=
0.302
0.0000 // E=
0.408
0.0000 // E=
0.347
0.0000 // E=
0.897
0.0000 // E=
0.804
0.0000 // E=
1.377
0.0000 // E=
0.388
0.0000 // E=
0.302
0.0000 // E=
1.101
0.0000 // E=
0.583

-48.376
4.855
-93.639
6.066
-24.898
4.026
-36.201
6.151
-201.936
7.082
-156.459
1.324
43.857
0.993
6.097
1.731
-34.896
2.951
-52.317
4.163
-63.938
1.796
-24.817
2.264
-29.832
5.642
-60.046
2.692
-31.294
6.327
-269.086
3.287
-52.457
1.740
19.239
4.279
-25.598
4.062
-281.170
3.033
-4.591
12.378
-39.314
3.123
14.331
3.988
9.427
3.710
-83.564
6.089
-24.905
4.800
-209.647
1.514
-35.946
2.109
-32.963
4.899
-3.271
4.898

3.381

1.431

-57.22

4.160

1.628

-30.53

3.094

1.454

-41.62

3.618

1.618

-34.86

2.775

1.146

-31.03

1.226

0.307

-16.34

2.779

0.728

-19.83

1.526

0.773

-24.29

4.687

0.774

-44.31

2.971

3.083

-61.71

10.850

1.351

-29.70

1.097

0.181

-29.42

1.346

0.966

-49.28

0.513

1.896

-19.62

6.814

1.197

-26.68

5.007

1.769

-52.17

2.006

0.185

-12.26

2.534

2.164

-37.85

7.398

0.299

-35.47

2.235

0.275

-33.64

20.257

0.874

-35.33

7.609

1.340

-36.37

0.029

0.705

-17.03

4.513

2.980

-51.81

2.950

1.576

-28.64

4.476

1.292

-40.71

1.472

0.779

-36.82

7.240

0.887

-37.35

8.640

2.550

-39.24

0.098

0.583

-19.33

7.84
LYSH
-13.19
ASP
-13.70
HISA
-21.25
ILE
-15.43
SER
-42.06
HISA
-24.00
GLN
185.23
THR
-27.35
PHE
-7.81
ALA
-10.37
VAL
-8.37
PHE
-4.48
TYR
-42.11
ASN
173.75
TYR
-79.55
ASN
195.64
ALA
-10.96
ALA
-11.36
ALA
23.41
PRO
-25.43
ILE
-1.30
HISA
-44.36
THR
-28.84
TRP
-20.49
VAL
25.52
PRO
-31.23
THR
-36.74
LYSH
-9.82
GLU
-3.05
GLU

330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359

0.0000 // E=
0.853
0.0000 // E=
0.781
0.0000 // E=
0.607
0.0000 // E=
1.122
0.0000 // E=
0.411
0.0000 // E=
0.331
0.0000 // E=
1.088
0.0000 // E=
0.526
0.0000 // E=
0.415
0.0000 // E=
0.426
0.0000 // E=
0.626
0.0000 // E=
0.273
0.0000 // E=
0.364
0.0000 // E=
1.534
0.0000 // E=
1.158
0.0000 // E=
2.090
0.0000 // E=
0.568
0.0000 // E=
0.586
0.0000 // E=
0.744
0.0000 // E=
0.596
0.0000 // E=
0.848
0.0000 // E=
0.316
0.0000 // E=
0.413
0.0000 // E=
0.413
0.0000 // E=
1.403
0.0000 // E=
0.200
0.0000 // E=
0.617
0.0000 // E=
0.934
0.0000 // E=
0.740
0.0000 // E=
0.606

-5.325
5.666
-57.359
6.532
-41.561
4.171
-69.065
9.306
-33.545
1.638
-74.208
2.641
-77.555
3.377
-230.619
5.704
-56.744
2.054
-70.236
1.722
-39.187
5.116
-32.680
2.123
-56.940
2.306
-110.911
9.738
-210.005
7.405
-126.112
6.574
-219.667
1.761
-27.326
3.016
-24.002
1.979
-3.634
15.083
-29.364
4.238
-35.410
2.744
-100.393
2.984
-60.649
1.772
-99.186
4.508
10.209
13.570
-40.756
2.174
-59.138
7.105
-11.657
9.823
-9.904
1.579

2.232

3.063

-55.98

2.867

0.633

-38.68

1.409

0.449

-54.45

11.184

4.122

-43.84

1.547

1.149

-36.90

3.148

2.588

-62.27

2.265

1.665

-53.78

5.009

3.064

-43.69

1.328

1.922

-68.14

1.531

0.272

-32.77

1.796

3.741

-35.59

5.325

1.156

-61.34

4.872

3.327

-79.67

2.238

2.395

-52.16

3.414

3.136

-61.68

2.863

8.603

-44.16

6.149

0.912

-25.76

1.291

0.653

-18.19

1.726

1.004

-32.49

17.782

0.473

-37.87

3.377

2.294

-44.87

2.520

0.789

-62.40

5.443

1.395

-42.04

3.886

0.685

-85.46

5.701

2.535

-29.46

17.620

0.148

-41.06

0.593

1.167

-26.95

9.381

1.853

-21.11

6.449

4.771

-28.63

4.472

1.377

-45.14

-18.05
MET
23.16
GLY
19.44
TRP
-31.81
LEU
-19.38
SER
-28.67
GLU
-5.50
LYSH
-21.63
TYR
-51.09
PRO
-23.49
GLU
7.07
THR
-43.85
PHE
-22.05
ASP
6.93
LYSH
8.46
TYR
-50.41
TYR
-61.34
ARG
255.92
PRO
-34.50
ARG
268.72
TRP
-19.35
ASP
-8.03
TYR
-59.47
TRP
-27.55
ARG
277.66
GLU
-11.80
GLN
181.27
ALA
-12.74
ALA
-5.43
LYSH
25.81
GLY

360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389

0.0000 // E=
1.158
0.0000 // E=
0.688
0.0000 // E=
0.914
0.0000 // E=
0.737
0.0000 // E=
0.585
0.0000 // E=
0.560
0.0000 // E=
0.261
0.0000 // E=
1.536
0.0000 // E=
0.434
0.0000 // E=
0.499
0.0000 // E=
1.093
0.0000 // E=
0.312
0.0000 // E=
0.370
0.0000 // E=
0.504
0.0000 // E=
0.410
0.0000 // E=
0.386
0.0000 // E=
3.393
0.0000 // E=
0.518
0.0000 // E=
1.359
0.0000 // E=
0.474
0.0000 // E=
0.655
0.0000 // E=
0.457
0.0000 // E=
0.562
0.0000 // E=
1.489
0.0000 // E=
0.363
0.0000 // E=
1.116
0.0000 // E=
0.416
0.0000 // E=
0.419
0.0000 // E=
1.286
0.0000 // E=
0.524

-55.159
6.824
-11.528
2.002
6.478
2.900
-91.976
5.862
-55.999
2.293
-53.586
2.238
-26.547
5.391
-58.810
3.387
-103.543
14.762
-11.091
3.449
-6.735
4.298
-69.699
2.372
-81.628
2.793
-18.831
3.451
-14.129
5.429
-92.378
4.971
-107.029
10.117
-275.189
18.468
-25.314
3.847
-308.702
3.187
-88.712
2.163
-42.115
3.379
-95.524
4.395
-86.648
3.090
-307.340
1.035
-41.078
5.256
-212.210
1.989
-31.396
1.514
-15.875
4.873
17.469
3.304

9.470

0.508

-52.65

1.969

0.569

-18.19

2.272

1.863

-68.12

11.524

0.960

-55.70

3.470

1.560

-32.82

2.933

0.097

-26.87

1.151

1.311

-45.30

6.302

2.567

-66.25

19.647

1.485

-23.93

3.572

0.232

-21.56

3.663

0.833

-35.74

5.640

2.946

-70.85

0.720

1.418

-31.06

3.379

0.054

-29.98

3.660

2.988

-54.46

19.653

1.162

-71.86

7.315

2.109

-42.20

18.854

1.027

-29.68

4.051

1.463

-50.70

3.216

4.542

-80.78

1.745

1.131

-39.78

3.696

1.001

-44.58

1.901

4.640

-70.60

7.818

1.432

-43.51

2.128

0.965

-33.77

2.679

2.126

-42.11

1.380

0.828

-23.27

0.914

0.387

-13.68

6.419

0.319

-21.24

2.476

1.560

-9.93

29.68
ASN
173.56
ARG
273.81
PHE
1.34
TYR
-54.24
ASN
183.47
LYSH
-3.01
THR
-22.01
LEU
19.35
PRO
-27.22
MET
-9.89
LEU
0.69
CYSH
-8.92
THR
-21.22
THR
-12.87
CYSH
-5.78
GLN
180.85
ILE
11.69
PRO
-37.44
MET
-5.21
ILE
-4.93
PHE
-2.39
THR
-25.31
GLU
2.68
PRO
16.75
GLY
36.62
ASP
-7.16
ALA
-3.59
THR
-18.65
LYSH
-17.82
ILE

390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419

0.0000 // E=
1.162
0.0000 // E=
1.844
0.0000 // E=
0.277
0.0000 // E=
0.186
0.0000 // E=
0.905
0.0000 // E=
0.546
0.0000 // E=
0.406
0.0000 // E=
0.845
0.0000 // E=
0.249
0.0000 // E=
0.337
0.0000 // E=
0.176
0.0000 // E=
0.249
0.0000 // E=
1.327
0.0000 // E=
0.927
0.0000 // E=
0.471
0.0000 // E=
1.346
0.0000 // E=
1.911
0.0000 // E=
0.300
0.0000 // E=
0.807
0.0000 // E=
0.772
0.0000 // E=
0.179
0.0000 // E=
0.149
0.0000 // E=
1.112
0.0000 // E=
0.376
0.0000 // E=
0.575
0.0000 // E=
0.596
0.0000 // E=
0.250
0.0000 // E=
0.636
0.0000 // E=
0.219
0.0000 // E=
0.983

27.619
3.997
-190.450
12.114
-299.959
3.500
-33.879
1.822
-106.548
3.230
-207.748
4.912
-10.715
1.029
-35.063
3.126
-3.835
14.886
-23.276
0.823
-37.231
9.214
-31.641
1.017
-46.204
3.146
-50.548
3.277
-47.257
6.703
-32.676
10.629
-209.788
2.988
-5.171
12.252
-33.740
4.088
-29.154
4.351
-18.349
0.783
-54.063
2.768
-57.580
5.699
-22.741
13.357
24.273
2.836
33.193
4.678
-26.288
3.855
-19.762
3.472
-21.205
2.610
-36.174
4.909

2.421

0.412

-24.88

7.934

4.179

-52.22

3.611

2.031

-44.64

4.257

2.124

-60.70

4.235

2.883

-35.53

3.720

1.023

-17.91

3.988

0.167

-18.64

2.953

0.271

-30.38

17.479

0.331

-29.00

6.489

0.089

-35.08

3.345

0.351

-45.42

5.458

0.930

-44.94

3.521

1.404

-38.72

1.261

1.596

-41.45

2.326

2.264

-38.65

5.270

2.582

-48.77

5.745

1.719

-29.23

20.306

1.360

-30.52

5.530

1.721

-36.09

9.417

1.841

-29.80

4.844

1.271

-58.75

1.932

1.288

-38.41

3.593

0.239

-36.07

19.523

0.399

-26.13

2.222

0.052

-9.12

4.879

2.770

-32.05

0.413

0.716

-21.40

4.761

1.928

-13.36

6.156

0.812

-28.15

5.740

1.028

-31.11

-4.74
CYSH
-12.24
TYR
-45.29
ARG
284.04
GLU
-0.46
SER
-31.33
ALA
-1.98
TYR
-56.04
LEU
45.01
GLY
42.65
ASP
-12.99
LYSH
0.56
TYR
-57.16
HISA
-8.93
PHE
-7.13
CYSH
-6.05
SER
-28.46
ASP
-5.52
HISA
9.81
CYSH
-7.10
LYSH
-15.08
GLU
-13.37
ILE
-9.11
PHE
-6.58
ASP
-9.33
ASN
173.52
GLU
4.57
PRO
-32.18
GLU
-5.59
LYSH
-3.08
PHE

420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449

0.0000 // E=
0.513
0.0000 // E=
0.269
0.0000 // E=
1.085
0.0000 // E=
0.216
0.0000 // E=
0.192
0.0000 // E=
0.102
0.0000 // E=
0.246
0.0000 // E=
1.183
0.0000 // E=
0.450
0.0000 // E=
0.226
0.0000 // E=
0.136
0.0000 // E=
0.381
0.0000 // E=
0.273
0.0000 // E=
0.344
0.0000 // E=
0.982
0.0000 // E=
1.152
0.0000 // E=
0.579
0.0000 // E=
0.386
0.0000 // E=
0.222
0.0000 // E=
0.559
0.0000 // E=
0.448
0.0000 // E=
1.541
0.0000 // E=
0.362
0.0000 // E=
0.415
0.0000 // E=
0.863
0.0000 // E=
1.658
0.0000 // E=
0.367
0.0000 // E=
0.815
0.0000 // E=
0.282
0.0000 // E=
0.257

-23.188
3.905
-45.619
3.169
-78.127
3.898
-318.598
0.972
-28.049
1.045
-51.381
1.141
-14.532
1.183
-97.008
5.378
43.028
4.617
41.305
1.442
-39.382
1.328
-25.362
1.551
-116.665
1.540
-54.308
1.610
-69.538
4.356
-34.505
5.116
-58.712
3.858
-23.712
2.466
-38.435
1.437
-54.245
5.043
-55.022
2.390
-46.906
2.717
-40.648
1.231
-67.453
3.281
-39.166
5.415
-189.486
5.339
-18.676
14.959
-30.723
4.373
-13.821
2.622
-36.646
4.898

4.265

1.140

-43.20

3.144

0.609

-40.02

3.051

1.842

-44.43

3.648

0.140

-32.56

2.554

0.131

-23.98

1.869

0.937

-16.60

3.920

1.434

-47.75

7.884

1.296

-17.73

2.236

0.355

-9.00

1.327

0.889

-30.28

3.472

0.236

-31.10

1.529

0.876

-63.84

1.889

0.187

-49.27

3.822

2.676

-70.85

4.357

1.512

-39.66

1.901

1.071

-39.49

8.331

1.688

-32.65

1.613

1.678

-54.39

1.915

0.449

-51.16

5.223

0.502

-51.26

5.693

1.867

-43.93

3.847

1.354

-41.00

2.841

1.350

-66.66

0.474

0.182

-34.19

3.700

0.879

-26.82

3.531

1.001

-34.77

20.542

1.720

-36.13

10.888

0.102

-24.41

4.988

2.108

-43.57

1.790

1.656

-61.75

-4.31
VAL
-0.04
GLN
172.22
SER
-29.40
TRP
-15.36
LEU
3.05
PRO
-10.01
PRO
-28.74
GLN
167.18
GLN
163.19
VAL
-3.13
TYR
-47.87
GLN
133.56
GLY
36.72
ASN
183.77
CYSH
-1.72
PHE
4.44
LYSH
18.97
PRO
-24.86
ASP
-1.58
ALA
-1.26
ASP
30.84
PRO
-27.43
THR
-11.77
LYSH
15.35
GLU
37.91
GLY
27.79
PHE
5.09
ASP
12.12
PRO
-33.68
LEU

450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479

0.0000 // E=
1.620
0.0000 // E=
1.473
0.0000 // E=
0.550
0.0000 // E=
1.165
0.0000 // E=
1.014
0.0000 // E=
1.537
0.0000 // E=
0.331
0.0000 // E=
0.914
0.0000 // E=
1.144
0.0000 // E=
1.225
0.0000 // E=
0.480
0.0000 // E=
1.737
0.0000 // E=
0.132
0.0000 // E=
0.813
0.0000 // E=
0.144
0.0000 // E=
0.539
0.0000 // E=
0.914
0.0000 // E=
0.304
0.0000 // E=
0.872
0.0000 // E=
0.295
0.0000 // E=
0.813
0.0000 // E=
0.268
0.0000 // E=
0.322
0.0000 // E=
0.838
0.0000 // E=
0.301
0.0000 // E=
0.462
0.0000 // E=
0.851
0.0000 // E=
1.136
0.0000 // E=
0.405
0.0000 // E=
0.677

-57.467
3.594
-15.009
7.478
-182.712
4.617
-43.208
3.012
-65.913
4.743
-29.447
26.433
-1.883
17.572
-24.539
3.234
-193.965
8.470
-193.335
5.398
-20.599
3.638
-75.211
6.769
-143.839
0.891
27.152
5.165
-194.124
1.066
-7.551
2.325
-25.044
2.197
7.635
14.543
-5.811
8.952
0.228
0.282
-16.380
3.337
22.411
14.183
-12.607
6.110
-19.614
16.038
2.388
6.002
16.594
5.831
36.138
6.801
-4.289
4.124
-4.647
17.119
-21.370
3.284

0.773

1.901

-22.86

3.548

0.138

-23.12

4.139

0.245

-23.36

4.682

2.195

-61.61

4.436

1.499

-44.19

18.395

0.525

-38.77

17.757

0.695

-32.15

2.633

0.643

-34.21

4.005

3.403

-47.17

1.221

4.240

-29.56

2.764

1.032

-35.25

5.990

0.777

-25.55

3.055

0.314

-13.96

3.813

3.751

-23.90

8.178

0.114

-15.33

1.901

1.106

-35.36

2.617

0.157

-17.22

15.987

1.046

-12.83

2.269

1.532

-11.82

1.062

0.172

-16.93

3.018

0.107

-15.70

21.139

4.003

-24.77

15.657

2.682

-32.61

7.107

2.845

-39.79

23.411

1.761

-52.79

13.631

4.109

-15.68

2.489

0.805

-20.32

3.754

2.225

-28.01

18.641

0.718

-24.57

7.698

0.680

-30.62

-7.95
MET
-11.35
ALA
-15.67
LEU
-16.08
LEU
-5.70
ASP
4.64
TYR
-37.99
TYR
-65.50
ASN
181.88
LEU
-9.83
ASN
187.96
VAL
34.14
GLY
42.96
ARG
266.90
ASP
0.41
ASN
170.61
PHE
-19.53
ASP
-10.40
PHE
-4.68
GLU
31.82
GLY
34.19
SER
-41.82
GLU
-15.51
ASP
-3.74
GLN
189.04
LYSH
-8.95
ASN
168.19
PHE
-6.96
ALA
-1.84
ALA
-1.83
TRP

480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509

0.0000 // E=
0.382
0.0000 // E=
0.282
0.0000 // E=
0.627
0.0000 // E=
0.395
0.0000 // E=
0.542
0.0000 // E=
0.722
0.0000 // E=
0.571
0.0000 // E=
1.744
0.0000 // E=
0.136
0.0000 // E=
0.989
0.0000 // E=
1.155
0.0000 // E=
0.362
0.0000 // E=
1.368
0.0000 // E=
0.698
0.0000 // E=
1.052
0.0000 // E=
1.156
0.0000 // E=
0.668
0.0000 // E=
0.497
0.0000 // E=
0.352
0.0000 // E=
0.483
0.0000 // E=
0.423
0.0000 // E=
0.728
0.0000 // E=
0.452
0.0000 // E=
1.037
0.0000 // E=
0.378
0.0000 // E=
1.152
0.0000 // E=
0.259
0.0000 // E=
0.356
0.0000 // E=
0.360
0.0000 // E=
0.602

-26.225
1.685
-45.387
1.442
-42.187
2.780
-45.758
2.802
-39.576
5.203
-14.752
2.954
-80.749
7.800
-112.550
7.701
-196.216
5.515
-44.749
5.223
-214.024
3.780
24.958
1.656
26.612
5.997
-295.387
4.109
-43.383
8.896
-196.363
5.691
-49.830
1.982
-48.497
1.692
-64.618
3.144
10.495
2.273
23.865
4.070
-63.177
5.117
-31.057
2.881
-41.338
3.398
-226.701
2.688
-38.913
5.071
-188.456
1.859
-61.164
1.191
-23.863
2.260
-15.642
4.765

2.963

0.544

-39.61

1.506

1.464

-31.21

14.179

0.396

-47.66

3.438

2.098

-42.61

5.016

0.904

-31.05

4.302

6.873

-57.61

3.892

6.815

-66.13

6.509

3.088

-33.38

9.148

1.574

-51.29

2.221

1.875

-36.37

4.524

2.588

-21.23

2.386

0.230

-20.98

3.838

1.499

-41.19

1.726

0.496

-50.82

15.212

2.083

-53.00

8.328

3.622

-49.10

3.713

0.169

-44.63

1.849

0.540

-64.51

1.604

0.954

-27.38

1.630

0.047

-14.75

5.150

0.616

-31.61

6.685

0.898

-28.98

5.926

1.047

-47.90

4.153

0.975

-47.23

2.014

1.088

-36.13

4.473

1.851

-32.81

2.827

0.859

-60.01

1.058

0.534

-25.16

0.988

0.264

-17.68

1.702

2.873

-53.21

-18.42
0.0000 // E=
-61.688
ARG
510
2.013
5.438
3.548
1.275
-26.23
213.96
0.0000 // E=
-227.917
OXT
510
0.000
0.000
0.000
0.000
-0.84
30.94
0.0000 // E=
30.103
//------------------------------------------------------------------------------------------------------------------KJ/mol
363.688
2249.549
2310.766
750.814
-20015.25
-19
108.75
0.0000 // E= -33449.184