Project name: AMS198

Status: done

Started: 2021-03-01 10:16:13
Settings
Chain sequence(s) A: DIVMTQSPSSLSASVGDRVTITCLASEGISNDLAWYQQKPGKVPKLLIYATSRLQDGVPSRFSGSGSGTRYTLTISSLQPEDVADYYCQQSYKFPYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGECQITLKESGPTLVKPTQTLTLTCTFSGFSLTTYGMAVSWIRQPPGKALEWLASIWWNGNTYNNPSLKSRLTITKDTSKNQAVLTMTNMDPVDTATYYCVHQVDNYLFDHWGQGTMVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKT
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:01:32)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:01:32)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:01:32)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:01:32)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:01:33)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:36)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)
Show buried residues

Minimal score value
-3.4017
Maximal score value
1.2956
Average score
-0.5951
Total score value
-261.24

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 D A -1.6194
2 I A 0.0000
3 V A 1.1355
4 M A 0.0000
5 T A 0.1716
6 Q A 0.0000
7 S A -0.2376
8 P A -0.3303
9 S A -0.6701
10 S A -0.4361
11 L A -0.1084
12 S A -0.5128
13 A A 0.0000
14 S A -0.5543
15 V A 0.1993
16 G A -0.8038
17 D A -1.7218
18 R A -2.2853
19 V A 0.0000
20 T A -0.5951
21 I A 0.0000
22 T A -0.2283
23 C A 0.0000
24 L A 0.3781
25 A A 0.0000
26 S A -0.3143
27 E A -0.8569
28 G A -1.1133
29 I A 0.0000
30A S A -1.1741
31 N A -1.6801
32 D A -0.8325
33 L A 0.0000
34 A A 0.0000
35 W A 0.0000
36 Y A 0.0000
37 Q A 0.0000
38 Q A -1.0473
39 K A -1.4882
40 P A -1.3179
41 G A -1.4061
42 K A -2.1915
43 V A -1.0377
44 P A 0.0000
45 K A -1.2068
46 L A 0.0000
47 L A 0.0000
48 I A 0.0000
49 Y A -0.8521
50 A A -1.1486
51 T A 0.0000
52 S A -1.2677
53 R A -1.8766
54 L A -0.9232
55 Q A -1.5255
56 D A -2.1699
57 G A -1.3629
58 V A -0.7167
59 P A -0.4889
60 S A -0.4279
61 R A 0.0000
62 F A 0.0000
63 S A -0.4778
64 G A -0.5704
65 S A -1.0439
66 G A -1.1581
67 S A -1.3773
68 G A -1.3144
69 T A -1.2793
70 R A -1.6733
71 Y A 0.0000
72 T A -0.4299
73 L A 0.0000
74 T A -0.5080
75 I A 0.0000
76 S A -1.0583
77 S A -1.1538
78 L A 0.0000
79 Q A -0.7932
80 P A -0.6895
81 E A -1.4229
82 D A 0.0000
83 V A -0.5832
84 A A 0.0000
85 D A -0.6583
86 Y A 0.0000
87 Y A 0.0000
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 S A 0.3617
93A Y A 0.6032
93B K A -0.2971
94 F A 0.0455
95 P A 0.0000
96 Y A 0.0000
97 T A -0.0101
98 F A 0.0000
99 G A 0.0000
100 Q A -1.3681
101 G A -1.1986
102 T A 0.0000
103 K A -0.6234
104 L A 0.0000
105 E A 0.0000
106 I A -0.6722
107 K A -0.9832
108 R A -1.4796
109 T A -0.0629
110 V A 1.0921
111 A A 0.3403
112 A A 0.0672
113 P A 0.0000
114 S A -0.1275
115 V A 0.0000
116 F A -0.0411
117 I A 0.0000
118 F A 0.0000
119 P A -0.4765
120 P A 0.0000
121 S A 0.0000
122 D A -2.5398
123 E A -2.0824
124 Q A 0.0000
125 L A -1.9368
126 K A -2.5443
127 S A -1.5734
128 G A -1.1780
129 T A -0.9794
130 A A 0.0000
131 S A 0.0000
132 V A 0.0000
133 V A 0.0000
134 C A 0.0000
135 L A 0.0000
136 L A 0.0000
137 N A 0.0000
138 N A -0.9665
139 F A 0.0000
140 Y A 0.0000
141 P A -0.9404
142 R A -1.5633
143 E A -2.2809
144 A A -1.7900
145 K A -2.3782
146 V A 0.0000
147 Q A -0.8511
148 W A 0.0000
149 K A 0.0000
150 V A 0.0000
151 D A -2.0328
152 N A -1.4417
153 A A -0.1000
154 L A 0.8593
155 Q A 0.0101
156 S A -0.5215
157 G A -0.9765
158 N A -0.8788
159 S A -0.9957
160 Q A -1.0611
161 E A -1.3855
162 S A 0.0000
163 V A -0.2590
164 T A -0.8046
165 E A -1.6809
166 Q A -1.7332
167 D A -2.2532
168 S A -1.8135
169 K A -2.5032
170 D A -2.1920
171 S A -2.1408
172 T A 0.0000
173 Y A 0.0000
174 S A 0.0000
175 L A 0.0000
176 S A 0.0000
177 S A 0.0000
178 T A -0.5086
179 L A 0.0000
180 T A -0.2732
181 L A -0.1076
182 S A -0.7914
183 K A -1.8284
184 A A -1.3497
185 D A -1.7028
186 Y A -1.7416
187 E A -2.7600
188 K A -3.0805
189 H A -2.7892
190 K A -3.4017
191 V A -2.0046
192 Y A 0.0000
193 A A 0.0000
194 C A 0.0000
195 E A -0.6053
196 V A 0.0000
197 T A -1.1324
198 H A 0.0000
199 Q A -1.6111
200 G A -0.4338
201 L A -0.3633
202 S A -0.4446
203 S A -0.3037
204 P A -0.4876
205 V A -0.0630
206 T A -0.4556
207 K A -0.7487
208 S A -0.6805
209 F A 0.0000
210 N A -2.3067
211 R A -3.1745
212 G A -2.5189
213 E A -2.5534
214 C A -1.5482
1 Q A -1.0987
2 I A -0.3703
3 T A -0.7949
4 L A 0.0000
5 K A -2.1394
6 E A 0.0000
7 S A -0.7493
8 G A -0.2926
9 P A -0.1412
10 T A 0.1427
11 L A 0.3565
12 V A 0.0000
13 K A -1.2884
14 P A -1.3002
15 T A -1.6147
16 Q A -1.8440
17 T A -1.2515
18 L A 0.0000
19 T A -0.1313
20 L A 0.0000
21 T A -0.3302
22 C A 0.0000
23 T A -1.1373
24 F A 0.0000
25 S A -0.6346
26 G A -0.6015
27 F A -0.1461
28 S A -0.2191
29 L A 0.0000
30A T A -0.0464
30B T A 0.5495
30C Y A 1.0602
30D G A 0.0000
31 M A 0.4092
32 A A 0.0000
33 V A 0.0000
34 S A 0.0000
35 W A 0.0000
36 I A 0.0000
37 R A 0.0000
38 Q A -0.8002
39 P A -0.5581
40 P A -0.8007
41 G A -1.4337
42 K A -2.2849
43 A A -1.4857
44 L A 0.0000
45 E A -0.7711
46 W A 0.0000
47 L A 0.0000
48 A A 0.0000
49 S A 0.0000
50 I A 0.0000
51 W A -0.2900
51A W A -0.0353
53 N A -1.1310
54 G A -1.1071
55 N A -0.9607
56 T A -0.4226
57 Y A 0.1223
58 N A -0.5318
59 N A 0.0000
60 P A -0.9681
61 S A -0.9506
62 L A -1.0448
63 K A -2.0375
64 S A -1.4233
65 R A -1.3704
66 L A 0.0000
67 T A -0.3943
68 I A 0.0000
69 T A -0.3402
70 K A -0.8281
71 D A -1.3915
72 T A -1.0880
73 S A -1.3671
74 K A -2.1910
75 N A -1.4973
76 Q A -1.2855
77 A A 0.0000
78 V A 0.0664
79 L A 0.0000
80 T A -0.0977
81 M A 0.0000
82 T A -1.2695
83 N A -2.1268
84 M A 0.0000
85 D A -1.2131
86 P A -0.0422
87 V A 1.2956
88 D A 0.0000
89 T A 0.3601
90 A A 0.0000
91 T A -0.0364
92 Y A 0.0000
93 Y A 0.0000
94 C A 0.0000
95 V A 0.0000
96 H A 0.0000
97 Q A 0.0000
98 V A 0.1012
102A D A -1.3334
102B N A -1.0486
102C Y A 0.4078
102D L A 0.0000
102E F A 0.0000
103 D A -0.5282
104 H A -0.5223
105 W A 0.0000
106 G A -1.2343
107 Q A -1.8575
108 G A 0.0000
109 T A -0.3971
110 M A 0.2724
111 V A 0.0000
112 T A 0.0000
113 V A 0.0000
114 S A -0.3414
115 S A -0.6005
120 A A -0.3522
121 S A -0.4244
122 T A -0.5662
123 K A -0.9825
124 G A -1.2444
125 P A 0.0000
126 S A -0.1987
127 V A -0.1218
128 F A -0.4169
129 P A -0.7034
130 L A 0.0000
131 A A 0.0000
132 P A 0.0000
133 S A -0.6085
134 S A -0.6907
135 K A -0.5516
136 S A -0.7143
137 T A -0.7583
138 S A -0.7191
139 G A -0.8284
140 G A -0.8323
141 T A -0.5730
142 A A 0.0000
143 A A 0.0000
144 L A 0.0000
145 G A 0.0000
146 C A 0.0000
147 L A 0.0000
148 V A 0.0000
149 K A 0.0000
150 D A -0.3339
151 Y A 0.0000
152 F A 0.0000
153 P A -0.5269
154 E A -0.6618
155 P A -0.9794
156 V A 0.0000
157 T A -0.6964
158 V A -0.3790
159 S A -0.3356
160 W A 0.0000
161 N A -0.7419
162 S A -0.6795
163 G A -0.4240
164 A A -0.1886
165 L A -0.0228
166 T A -0.1820
167 S A -0.1867
168 G A -0.2597
169 V A 0.1703
170 H A 0.0239
171 T A 0.0306
172 F A 0.0000
173 P A -0.3881
174 A A 0.1997
175 V A 0.4556
176 L A 1.0995
177 Q A 0.1267
178 S A -0.2476
179 S A -0.2470
180 G A -0.1635
181 L A -0.0179
182 Y A 0.0000
183 S A 0.0000
184 L A 0.0000
185 S A 0.0000
186 S A 0.0000
187 V A 0.0000
188 V A 0.0000
189 T A -0.1728
190 V A 0.0000
191 P A -0.5704
192 S A 0.0000
193 S A -0.8081
194 S A -0.6583
195 L A -0.7455
196 G A -0.8898
197 T A -0.7870
198 Q A -1.1374
199 T A -0.9790
200 Y A 0.0000
201 I A -0.8706
202 C A 0.0000
203 N A 0.0000
204 V A 0.0000
205 N A -1.9765
206 H A 0.0000
207 K A -2.7945
208 P A -1.6409
209 S A -1.8495
210 N A -2.4982
211 T A -1.9973
212 K A -2.5547
213 V A -1.3302
214 D A -2.4106
215 K A -1.8911
216 R A -2.2212
217 V A 0.0000
218 E A -1.2483
219 P A -0.7479
220 K A -0.9025
221 S A -1.2325
222 C A -1.5754
223 D A -2.5365
224 K A -2.5718
225 T A -1.4243
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018