Project name: Methemoglobin

Status: done

Started: 2024-06-23 14:31:15
Settings
Chain sequence(s) A: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
C: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
B: VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
D: VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Q: VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
P: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
S: VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
R: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
U: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
W: VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
V: VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
X: VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
input PDB
Selected Chain(s) A,C,B,D,Q,P,S,R,U,W,V,X
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:09)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:09)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:29:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:52)
Show buried residues

Minimal score value
-3.751
Maximal score value
1.0926
Average score
-0.8394
Total score value
-1445.4921

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 V A 1.0444
2 L A 0.0000
3 S A -0.3480
4 P A -0.4404
5 A A -0.6071
6 D A -0.7201
7 K A -1.1766
8 T A -0.9403
9 N A -0.9325
10 V A 0.0000
11 K A -1.5790
12 A A -1.2482
13 A A 0.0000
14 W A -1.2635
15 G A -1.6888
16 K A -2.3345
17 V A 0.0000
18 G A -1.3082
19 A A -1.1492
20 H A -1.9905
21 A A -1.8137
22 G A -2.6733
23 E A -2.7887
24 Y A -1.5822
25 G A 0.0000
26 A A 0.0000
27 E A -1.2259
28 A A 0.0000
29 L A 0.0000
30 E A -0.5772
31 R A 0.0000
32 M A 0.0000
33 F A 0.0000
34 L A 0.6240
35 S A 0.0000
36 F A 0.2749
37 P A -0.1437
38 T A -0.6172
39 T A 0.0000
40 K A -0.3955
41 T A -0.3547
42 Y A 0.2427
43 F A -0.0407
44 P A -0.6376
45 H A -1.1011
46 F A -0.8781
47 D A -1.6874
48 L A -0.9657
49 S A -1.0821
50 H A -1.6649
51 G A -1.5289
52 S A 0.0000
53 A A -1.4030
54 Q A -1.8342
55 V A 0.0000
56 K A -2.9710
57 G A -2.3815
58 H A -1.9888
59 G A 0.0000
60 K A -3.5495
61 K A -2.8980
62 V A -1.3947
63 A A 0.0000
64 D A -2.1251
65 A A -1.3377
66 L A 0.0000
67 T A -1.2004
68 N A -1.6400
69 A A 0.0000
70 V A 0.0000
71 A A -1.4811
72 H A -2.4347
73 V A -2.0774
74 D A -3.0411
75 D A -3.2696
76 M A 0.0000
77 P A -1.4526
78 N A -2.2175
79 A A -1.6177
80 L A 0.0000
81 S A -0.6372
82 A A -0.1998
83 L A -0.0054
84 S A 0.0000
85 D A -1.7466
86 L A -0.7537
87 H A -0.9948
88 A A 0.0000
89 H A -2.4320
90 K A -2.3849
91 L A -1.2429
92 R A -1.7306
93 V A -0.5648
94 D A -0.5786
95 P A -0.2941
96 V A -0.4660
97 N A -0.3749
98 F A -0.3954
99 K A -1.3551
100 L A -0.2901
101 L A 0.0151
102 S A -0.3952
103 H A -0.3985
104 C A 0.0000
105 L A 0.0000
106 L A 0.0000
107 V A 0.0000
108 T A 0.0000
109 L A 0.0000
110 A A 0.0000
111 A A 0.0000
112 H A -0.7441
113 L A 0.0000
114 P A -0.4015
115 A A -0.3095
116 E A -0.7893
117 F A 0.0000
118 T A -0.1419
119 P A -0.2653
120 A A -0.2574
121 V A -0.0542
122 H A 0.0000
123 A A -0.1810
124 S A 0.0000
125 L A 0.0000
126 D A -0.4868
127 K A -0.4480
128 F A 0.0000
129 L A 0.0000
130 A A -0.4171
131 S A 0.0311
132 V A 0.0000
133 S A -0.2143
134 T A -0.5090
135 V A 0.0000
136 L A -0.2252
137 T A -1.0941
138 S A -1.2857
139 K A -2.4280
140 Y A 0.0000
141 R A -2.0872
1 V B -0.3464
2 H B -0.9317
3 L B 0.0000
4 T B -1.4267
5 P B -1.9930
6 E B -2.8782
7 E B -2.4089
8 K B -2.4993
9 S B -1.7424
10 A B -1.2877
11 V B 0.0000
12 T B -0.9775
13 A B -1.0688
14 L B 0.0000
15 W B -0.5521
16 G B -1.1556
17 K B -1.9326
18 V B -1.2933
19 N B -1.7366
20 V B -0.7277
21 D B -2.4927
22 E B -2.2861
23 V B 0.0000
24 G B 0.0000
25 G B 0.0000
26 E B -1.0944
27 A B 0.0000
28 L B 0.0000
29 G B 0.0000
30 R B 0.0000
31 L B 0.0000
32 L B 0.0000
33 V B -0.0317
34 V B 0.0000
35 Y B -0.0833
36 P B -0.6217
37 W B -0.3663
38 T B 0.0000
39 Q B -0.5495
40 R B -0.9964
41 F B 0.2531
42 F B -0.6553
43 E B -2.0542
44 S B -1.3543
45 F B -1.2756
46 G B -1.8993
47 D B -2.5335
48 L B 0.0000
49 S B -1.1500
50 T B -1.1005
51 P B -1.0256
52 D B -2.1348
53 A B -1.6272
54 V B 0.0000
55 M B -0.9801
56 G B -1.4863
57 N B 0.0000
58 P B -1.2321
59 K B -1.8900
60 V B 0.0000
61 K B -2.4618
62 A B -2.1193
63 H B -1.8490
64 G B 0.0000
65 K B -2.5067
66 K B -2.2048
67 V B -0.9278
68 L B 0.0000
69 G B -1.1793
70 A B -0.9846
71 F B 0.0000
72 S B -0.9332
73 D B -2.0132
74 G B 0.0000
75 L B 0.0000
76 A B -1.3613
77 H B -2.2231
78 L B -1.7810
79 D B -2.5742
80 N B -2.6059
81 L B 0.0000
82 K B -2.1992
83 G B -1.5833
84 T B -1.3081
85 F B 0.0000
86 A B -0.8132
87 T B -0.3254
88 L B -0.0986
89 S B 0.0000
90 E B -2.0478
91 L B -1.0448
92 H B -1.0329
93 C B 0.0000
94 D B -2.7906
95 K B -2.1616
96 L B -0.2934
97 H B -1.0870
98 V B -0.6689
99 D B -1.1304
100 P B -1.3793
101 E B -2.0152
102 N B 0.0000
103 F B -0.6727
104 R B -1.0708
105 L B -0.3583
106 L B -0.0076
107 G B -0.1083
108 N B -0.3236
109 V B 0.0000
110 L B 0.0000
111 V B 0.0000
112 C B 0.0000
113 V B 0.0000
114 L B 0.0000
115 A B 0.0000
116 H B -0.6620
117 H B -0.9153
118 F B 0.0000
119 G B -1.7307
120 K B -2.6949
121 E B -2.6725
122 F B 0.0000
123 T B -1.0466
124 P B -0.4294
125 P B -0.3014
126 V B -0.4039
127 Q B 0.0000
128 A B 0.0000
129 A B 0.0000
130 Y B 0.0000
131 Q B 0.0000
132 K B -0.5167
133 V B 0.0000
134 V B 0.0000
135 A B -0.5064
136 G B -0.4123
137 V B -0.1641
138 A B 0.0000
139 N B -1.2766
140 A B 0.0000
141 L B -0.7611
142 A B -1.5468
143 H B -2.2908
144 K B -2.5938
145 Y B -1.3966
146 H B -1.4161
1 V C 0.9284
2 L C -0.0600
3 S C -0.3087
4 P C -0.3547
5 A C -0.5251
6 D C -0.6062
7 K C -1.0067
8 T C -0.8310
9 N C -0.8667
10 V C 0.0000
11 K C -1.4842
12 A C -1.1883
13 A C 0.0000
14 W C -1.2431
15 G C -1.6628
16 K C -2.3219
17 V C 0.0000
18 G C -1.3134
19 A C -1.1504
20 H C -1.9456
21 A C -1.6875
22 G C -2.4421
23 E C -2.6864
24 Y C -1.5084
25 G C 0.0000
26 A C 0.0000
27 E C -1.2263
28 A C 0.0000
29 L C 0.0000
30 E C -0.5921
31 R C 0.0000
32 M C 0.0000
33 F C 0.0000
34 L C 0.5382
35 S C 0.2123
36 F C 0.1719
37 P C -0.2337
38 T C -0.7394
39 T C 0.0000
40 K C -0.7364
41 T C -0.4054
42 Y C 0.0347
43 F C -0.2524
44 P C -0.7738
45 H C -1.1710
46 F C -1.0444
47 D C -1.8238
48 L C -1.1988
49 S C -1.1736
50 H C -1.7070
51 G C -1.5638
52 S C 0.0000
53 A C -1.4296
54 Q C -1.8371
55 V C 0.0000
56 K C -2.8996
57 G C -2.1812
58 H C -1.9275
59 G C 0.0000
60 K C -3.0630
61 K C -2.6342
62 V C -1.1557
63 A C 0.0000
64 D C -1.7955
65 A C -1.1595
66 L C 0.0000
67 T C -1.1243
68 N C -1.5939
69 A C 0.0000
70 V C 0.0000
71 A C -1.4540
72 H C -2.3866
73 V C -2.0291
74 D C -2.9444
75 D C -3.1093
76 M C 0.0000
77 P C -1.5767
78 N C -2.1534
79 A C -1.5703
80 L C 0.0000
81 S C -0.6099
82 A C -0.1942
83 L C -0.0114
84 S C 0.0000
85 D C -1.7294
86 L C -0.7390
87 H C -0.9266
88 A C 0.0000
89 H C -2.4329
90 K C -2.2181
91 L C -0.9611
92 R C -1.3275
93 V C -0.2687
94 D C 0.0000
95 P C -0.2704
96 V C -0.5504
97 N C -0.3442
98 F C -0.3861
99 K C -1.3554
100 L C -0.3026
101 L C 0.0162
102 S C -0.4371
103 H C -0.4214
104 C C 0.0000
105 L C 0.0000
106 L C 0.0000
107 V C 0.0000
108 T C 0.0000
109 L C 0.0000
110 A C 0.0000
111 A C 0.0000
112 H C -0.7670
113 L C 0.0000
114 P C -0.5720
115 A C -0.3495
116 E C -0.8013
117 F C 0.0000
118 T C -0.1359
119 P C -0.2467
120 A C -0.2256
121 V C -0.0533
122 H C 0.0000
123 A C -0.3537
124 S C 0.0000
125 L C 0.0000
126 D C -0.8524
127 K C -0.8405
128 F C 0.0000
129 L C 0.0000
130 A C -0.6653
131 S C -0.1325
132 V C 0.0000
133 S C -0.2134
134 T C -0.3831
135 V C 0.0000
136 L C -0.2165
137 T C 0.0000
138 S C -1.0643
139 K C -2.1547
140 Y C 0.0000
141 R C -1.2192
1 V D -0.6977
2 H D -1.1579
3 L D 0.0000
4 T D -1.5158
5 P D -2.0589
6 E D -2.8135
7 E D -2.5732
8 K D -2.6682
9 S D -1.8403
10 A D -1.3411
11 V D 0.0000
12 T D -1.0259
13 A D -0.9103
14 L D 0.0000
15 W D -0.5622
16 G D -1.1619
17 K D -1.8425
18 V D -1.3043
19 N D -1.7557
20 V D -0.7510
21 D D -2.5138
22 E D -2.2553
23 V D 0.0000
24 G D 0.0000
25 G D 0.0000
26 E D -1.1306
27 A D 0.0000
28 L D 0.0000
29 G D 0.0000
30 R D 0.0000
31 L D 0.0000
32 L D 0.0000
33 V D -0.0155
34 V D 0.0000
35 Y D -0.0079
36 P D -0.8650
37 W D -0.6603
38 T D 0.0000
39 Q D -0.8787
40 R D -1.7381
41 F D 0.0948
42 F D -0.7915
43 E D -2.2220
44 S D -1.4057
45 F D -1.2134
46 G D -1.8983
47 D D -2.5380
48 L D 0.0000
49 S D -1.1440
50 T D -1.1064
51 P D -1.0188
52 D D -2.1274
53 A D -1.6226
54 V D 0.0000
55 M D -0.9869
56 G D -1.5009
57 N D 0.0000
58 P D -1.2426
59 K D -1.8857
60 V D 0.0000
61 K D -2.6210
62 A D -2.1758
63 H D -1.8415
64 G D 0.0000
65 K D -2.6522
66 K D -2.2935
67 V D -1.0021
68 L D 0.0000
69 G D -1.2419
70 A D -1.0467
71 F D 0.0000
72 S D -1.1234
73 D D -2.0168
74 G D 0.0000
75 L D 0.0000
76 A D -1.3416
77 H D -2.2186
78 L D -1.8678
79 D D -2.6477
80 N D -2.6569
81 L D 0.0000
82 K D -2.2764
83 G D -1.6214
84 T D -1.3241
85 F D 0.0000
86 A D -0.8612
87 T D -0.4203
88 L D -0.2315
89 S D 0.0000
90 E D -2.2419
91 L D -1.0446
92 H D -1.0395
93 C D 0.0000
94 D D -2.7919
95 K D -2.1851
96 L D -0.2445
97 H D -1.1479
98 V D -0.6227
99 D D -1.1009
100 P D -1.1860
101 E D -1.5206
102 N D 0.0000
103 F D -0.5195
104 R D -0.9053
105 L D -0.2420
106 L D 0.0577
107 G D -0.1096
108 N D -0.3062
109 V D 0.0000
110 L D 0.0000
111 V D 0.0000
112 C D 0.0000
113 V D 0.0000
114 L D 0.0000
115 A D 0.0000
116 H D -0.8875
117 H D -1.2461
118 F D -1.4503
119 G D -1.7080
120 K D -2.7219
121 E D -2.6758
122 F D 0.0000
123 T D -1.0236
124 P D -0.4383
125 P D -0.3404
126 V D -0.4461
127 Q D 0.0000
128 A D -0.1230
129 A D 0.0000
130 Y D 0.0000
131 Q D -0.5993
132 K D -0.9982
133 V D 0.0000
134 V D 0.0000
135 A D -0.6905
136 G D -0.6038
137 V D -0.2296
138 A D 0.0000
139 N D -1.2344
140 A D 0.0000
141 L D -0.7599
142 A D -1.4491
143 H D -2.1730
144 K D -2.3218
145 Y D -1.2415
146 H D -1.2463
1 V P 0.9439
2 L P 0.0000
3 S P -0.3671
4 P P -0.4148
5 A P -0.5783
6 D P -0.6725
7 K P -1.1026
8 T P -0.9053
9 N P -0.9076
10 V P 0.0000
11 K P -1.6020
12 A P -1.2433
13 A P 0.0000
14 W P -1.2491
15 G P -1.7032
16 K P -2.3035
17 V P 0.0000
18 G P -1.2329
19 A P -1.0334
20 H P -1.7283
21 A P -1.7658
22 G P -2.5071
23 E P -2.5461
24 Y P -1.4440
25 G P 0.0000
26 A P 0.0000
27 E P -1.1620
28 A P 0.0000
29 L P 0.0000
30 E P -0.5922
31 R P 0.0000
32 M P 0.0000
33 F P 0.0000
34 L P 0.4017
35 S P 0.0000
36 F P 0.3058
37 P P -0.1469
38 T P -0.4197
39 T P 0.0000
40 K P -0.3892
41 T P -0.1862
42 Y P 0.1842
43 F P -0.0534
44 P P -0.6161
45 H P -1.0517
46 F P -0.7533
47 D P -1.4862
48 L P -0.9155
49 S P -1.0478
50 H P -1.6155
51 G P -1.4627
52 S P 0.0000
53 A P -1.2385
54 Q P -1.6287
55 V P 0.0000
56 K P -2.5721
57 G P -1.9862
58 H P -1.7335
59 G P 0.0000
60 K P -3.2299
61 K P -2.9043
62 V P -1.5150
63 A P 0.0000
64 D P -2.8529
65 A P -1.6799
66 L P 0.0000
67 T P -1.5017
68 N P -1.8304
69 A P 0.0000
70 V P 0.0000
71 A P -1.4762
72 H P -2.4253
73 V P -2.0978
74 D P -3.0487
75 D P -3.2812
76 M P 0.0000
77 P P -1.4260
78 N P -2.2073
79 A P -1.6129
80 L P 0.0000
81 S P -0.6048
82 A P -0.1790
83 L P 0.0102
84 S P 0.0000
85 D P -1.7136
86 L P -0.6875
87 H P -0.9387
88 A P 0.0000
89 H P -2.4027
90 K P -2.2050
91 L P -0.9219
92 R P -1.6862
93 V P -0.4114
94 D P 0.0000
95 P P -0.2683
96 V P -0.5385
97 N P -0.3416
98 F P -0.3692
99 K P -1.3312
100 L P -0.2327
101 L P 0.0719
102 S P -0.3335
103 H P 0.0000
104 C P 0.0000
105 L P 0.0000
106 L P 0.0000
107 V P 0.0000
108 T P 0.0000
109 L P 0.0000
110 A P 0.0000
111 A P 0.0000
112 H P -0.9614
113 L P 0.0000
114 P P -0.6285
115 A P -0.3625
116 E P -0.8024
117 F P 0.0000
118 T P -0.1361
119 P P -0.2261
120 A P -0.2168
121 V P -0.0165
122 H P 0.0000
123 A P -0.1443
124 S P 0.0000
125 L P 0.0000
126 D P -0.4770
127 K P -0.5871
128 F P 0.0000
129 L P 0.0000
130 A P -0.4070
131 S P 0.0385
132 V P 0.0000
133 S P -0.1990
134 T P -0.2929
135 V P 0.0000
136 L P -0.1719
137 T P 0.0000
138 S P -0.8111
139 K P -1.9927
140 Y P -1.0556
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12 T X -0.7279
13 A X -0.6103
14 L X -0.6611
15 W X -0.4831
16 G X -1.1093
17 K X -1.7954
18 V X -1.2622
19 N X -1.7563
20 V X -0.7401
21 D X -2.5264
22 E X -2.2805
23 V X 0.0000
24 G X 0.0000
25 G X 0.0000
26 E X -1.1215
27 A X 0.0000
28 L X 0.0000
29 G X 0.0000
30 R X 0.0000
31 L X 0.0000
32 L X 0.0000
33 V X 0.0484
34 V X 0.0000
35 Y X 0.2297
36 P X -0.4120
37 W X -0.1715
38 T X 0.0000
39 Q X -0.6024
40 R X -0.9371
41 F X 0.2364
42 F X -0.6975
43 E X -2.1171
44 S X -1.3934
45 F X -1.2969
46 G X -1.9264
47 D X -2.5377
48 L X 0.0000
49 S X -1.1324
50 T X -1.0946
51 P X -1.0078
52 D X -2.1287
53 A X -1.6222
54 V X 0.0000
55 M X -0.9935
56 G X -1.5298
57 N X 0.0000
58 P X -1.3540
59 K X -2.0979
60 V X 0.0000
61 K X -2.7237
62 A X -2.3017
63 H X -2.0102
64 G X 0.0000
65 K X -2.6906
66 K X -2.3020
67 V X -1.0118
68 L X 0.0000
69 G X -1.1967
70 A X -1.0037
71 F X 0.0000
72 S X -0.9214
73 D X -2.0020
74 G X 0.0000
75 L X 0.0000
76 A X -1.3378
77 H X -2.1734
78 L X -1.8221
79 D X -2.6136
80 N X -2.5308
81 L X 0.0000
82 K X -1.7904
83 G X -1.3964
84 T X -1.1951
85 F X 0.0000
86 A X -0.7577
87 T X -0.4389
88 L X -0.2037
89 S X 0.0000
90 E X -2.4665
91 L X -1.2156
92 H X -1.1690
93 C X 0.0000
94 D X -2.9730
95 K X -2.4067
96 L X -0.6194
97 H X -1.3496
98 V X -0.6270
99 D X -1.0452
100 P X -1.4369
101 E X -2.0588
102 N X 0.0000
103 F X -1.1692
104 R X -2.2349
105 L X -0.9303
106 L X -0.3830
107 G X -0.6203
108 N X -0.7603
109 V X 0.0000
110 L X 0.0000
111 V X 0.0000
112 C X 0.0000
113 V X 0.0000
114 L X 0.0000
115 A X 0.0000
116 H X -0.9059
117 H X -1.2522
118 F X -1.4577
119 G X -1.7072
120 K X -2.7237
121 E X -2.6626
122 F X 0.0000
123 T X -1.0161
124 P X -0.4149
125 P X -0.2965
126 V X -0.1779
127 Q X 0.0000
128 A X 0.0000
129 A X 0.0000
130 Y X 0.0000
131 Q X -0.3530
132 K X -0.5365
133 V X 0.0000
134 V X 0.0000
135 A X -0.7025
136 G X 0.0000
137 V X -0.2715
138 A X 0.0000
139 N X -1.3356
140 A X 0.0000
141 L X -0.6669
142 A X -1.3168
143 H X -2.0119
144 K X -2.1339
145 Y X -1.3625
146 H X -1.2470
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Laboratory of Theory of Biopolymers 2018