Project name: Growth hormone 1

Status: done

Started: 2020-11-19 00:02:59
Settings
Chain sequence(s) A: FPTIPLSRLFDNAMLRAHRLHQLAFDTYQEFEEAYIPKEQKYSFLQNPQTSLCFSESIPTPSNREETQQKSNLELLRISLLLIQSWLEPVQFLRSVFANSLVYGASDSNVYDLLKDLEEGIQTLMGRLEDGSPRTGQIFKQTYSKFDDALLKNYGLLYCFRKDMDKVETFLRIVQCRSVEGSCG
C: EPKFTKCRSPERETFSCHWTDPIQLFYTRRNQEWKECPDYVSAGENSCYFNSSFTSIWIPYCIKLTSNGGTVDEKCFSVDEIVQPDPPIALNWTLLNVSLTGIHADIQVRWEAPRNADIQKGWMVLEYELQYKEVNETKWKMMDPILTTSVPVYSLKVDKEYEVRVRSKQRNSGNYGEFSEVLYVTLPQMS
B: EPKFTKCRSPERETFSCHWTDEPIQLFYTRRNTQEWTQEWKECPDYVSAGENSCYFNSSFTSIWIPYCIKLTSNGGTVDEKCFSVDEIVQPDPPIALNWTLLNVSLTGIHADIQVRWEAPRNADIQKGWMVLEYELQYKEVNETKWKMMDPILTTSVPVYSLKVDKEYEVRVRSKQRNSGNYGEFSEVLYVTLP
input PDB
Selected Chain(s) A,C,B
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]                                                (00:01:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:01:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:01:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:01:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:14)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:09:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:20)
Show buried residues

Minimal score value
-3.6345
Maximal score value
1.7179
Average score
-0.7126
Total score value
-405.4883

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 F A 1.6307
2 P A 0.7430
3 T A 0.2362
4 I A 0.0446
5 P A -0.1510
6 L A -0.4390
7 S A -1.0543
8 R A -1.5507
9 L A 0.0000
10 F A 0.0000
11 D A -1.6786
12 N A 0.0000
13 A A 0.0000
14 M A -0.5185
15 L A -0.2480
16 R A 0.0000
17 A A 0.0000
18 H A -0.3573
19 R A -0.5158
20 L A 0.0000
21 H A 0.0000
22 Q A -0.6032
23 L A 0.0000
24 A A 0.0000
25 F A -0.6027
26 D A -0.6790
27 T A 0.0000
28 Y A 0.0000
29 Q A -1.9424
30 E A -1.2829
31 F A 0.0000
32 E A -1.4698
33 E A -2.1938
34 A A -0.5427
35 Y A 0.7978
36 I A -0.7080
37 P A -1.7565
38 K A -3.0593
39 E A -2.9387
40 Q A -1.9022
41 K A 0.0000
42 Y A -1.7315
43 S A -1.4740
44 F A 0.0000
45 L A 0.0000
46 Q A -1.4998
47 N A -1.8803
48 P A -1.7704
49 Q A -1.5551
50 T A -1.0081
51 S A 0.0000
52 L A -0.2800
53 C A 0.0000
54 F A -0.6791
55 S A 0.0000
56 E A -1.0087
57 S A -0.8820
58 I A 0.0000
59 P A -0.6527
60 T A -0.5262
61 P A 0.0000
62 S A -0.7121
63 N A -1.3151
64 R A -2.0961
65 E A -2.9758
66 E A -2.3937
67 T A 0.0000
68 Q A -2.3488
69 Q A -2.3875
70 K A -1.7063
71 S A -1.3623
72 N A -1.4770
73 L A 0.0000
74 E A -1.0178
75 L A 0.0000
76 L A 0.0000
77 R A -0.8140
78 I A 0.0000
79 S A 0.0000
80 L A 0.0000
81 L A 0.0000
82 L A 0.0000
83 I A 0.0000
84 Q A -0.5334
85 S A 0.0000
86 W A 0.0000
87 L A -1.0342
88 E A -1.9705
89 P A 0.0000
90 V A 0.0000
91 Q A -1.5621
92 F A -0.6318
93 L A 0.0000
94 R A -2.1910
95 S A -1.3086
96 V A -0.7377
97 F A 0.0000
98 A A -0.8889
99 N A -1.1058
100 S A 0.0821
101 L A 1.5454
102 V A 1.2701
103 Y A 1.5569
104 G A 0.3876
105 A A 0.0000
106 S A -1.1582
107 D A -1.5068
108 S A -1.4980
109 N A -1.5918
110 V A 0.0000
111 Y A -1.2664
112 D A -2.3083
113 L A -1.3460
114 L A 0.0000
115 K A -1.9476
116 D A -1.6768
117 L A 0.0000
118 E A -1.6204
119 E A -1.7445
120 G A 0.0000
121 I A 0.0000
122 Q A -1.9916
123 T A -1.5097
124 L A 0.0000
125 M A 0.0000
126 G A -2.2576
127 R A -2.8749
128 L A -2.3776
129 E A -3.6345
130 D A -3.2518
131 G A -2.0950
132 S A -1.8222
133 P A -1.7175
134 R A -2.4272
135 T A -1.6355
136 G A -1.9066
137 Q A -2.5266
138 I A 0.0000
139 F A 0.0000
140 K A -3.0401
141 Q A -2.2131
142 T A -0.8544
143 Y A 0.2657
144 S A 0.0000
145 K A -1.9985
146 F A -1.6182
147 D A -1.9950
154 D A -1.8544
155 A A -0.9765
156 L A 0.0248
157 L A -0.5379
158 K A -1.4312
159 N A -0.7855
160 Y A 0.0000
161 G A -0.2835
162 L A 0.0000
163 L A 0.0000
164 Y A 0.0000
165 C A 0.0000
166 F A 0.0000
167 R A 0.0000
168 K A 0.0000
169 D A 0.0000
170 M A 0.0000
171 D A 0.0000
172 K A 0.0000
173 V A 0.0000
174 E A -0.2439
175 T A 0.0000
176 F A 0.0000
177 L A 0.0000
178 R A -0.6794
179 I A 0.0000
180 V A 0.0000
181 Q A 0.0000
182 C A -1.6163
183 R A -1.8015
184 S A -0.9470
185 V A -1.3426
186 E A -2.2671
187 G A -1.7255
188 S A -1.3251
189 C A -1.2635
190 G A -1.4576
32 E B -3.0507
33 P B 0.0000
34 K B -3.3374
35 F B 0.0000
36 T B -1.4407
37 K B -2.1771
38 C B 0.0000
39 R B -1.0599
40 S B 0.0000
41 P B -0.7053
42 E B -0.8830
43 R B 0.0000
44 E B -1.0219
45 T B -0.5030
46 F B 0.0000
47 S B -0.5462
48 C B 0.0000
49 H B -1.8667
50 W B 0.0000
51 T B -2.7200
52 D B -3.5283
53 E B -3.4876
63 P B -0.6806
64 I B -0.8389
65 Q B -0.5781
66 L B 0.0000
67 F B -1.1375
68 Y B 0.0000
69 T B 0.0000
70 R B -1.5273
71 R B -1.5736
72 N B -1.9882
73 T B -2.2135
74 Q B -3.1305
75 E B -3.4017
76 W B 0.0000
77 T B -2.1384
78 Q B -2.7381
79 E B -3.1953
80 W B -1.9407
81 K B -2.4819
82 E B -1.6676
83 C B 0.0000
84 P B -0.3941
85 D B 0.0692
86 Y B 0.5574
87 V B 1.2416
88 S B 0.3103
89 A B -0.0580
90 G B -0.6861
91 E B -1.8893
92 N B -1.3060
93 S B 0.0000
94 C B 0.0000
95 Y B 0.3772
96 F B 0.0000
97 N B -0.7042
98 S B -0.8588
99 S B -0.5079
100 F B 0.1591
101 T B 0.0000
102 S B 0.0000
103 I B 0.0000
104 W B 0.0000
105 I B -0.0721
106 P B 0.0000
107 Y B 0.0000
108 C B 0.0000
109 I B 0.0000
110 K B -1.5461
111 L B 0.0000
112 T B 0.0000
113 S B -1.5158
114 N B -1.5751
115 G B -1.1981
116 G B -0.9070
117 T B -0.7733
118 V B -1.2460
119 D B -2.0587
120 E B -2.4675
121 K B -2.0324
122 C B 0.0000
123 F B 0.0000
124 S B 0.0000
125 V B 0.0000
126 D B 0.0000
127 E B -0.4867
128 I B -0.3859
129 V B 0.0000
130 Q B -1.0769
131 P B 0.0000
132 D B -1.1732
133 P B -1.2284
134 P B 0.0000
135 I B 0.0047
136 A B -0.1653
137 L B -0.4216
138 N B -0.4418
139 W B 0.0538
140 T B 0.0015
141 L B 0.6872
142 L B 0.7437
143 N B 0.3719
144 V B 1.5303
145 S B 0.0000
146 L B 1.7179
147 T B 0.0000
148 G B 0.4847
149 I B 0.2348
150 H B 0.0000
151 A B 0.0000
152 D B 0.0000
153 I B 0.0000
154 Q B -0.3378
155 V B 0.0000
156 R B -1.2686
157 W B 0.0000
158 E B -1.6272
159 A B 0.0000
160 P B 0.0000
161 R B -2.2863
162 N B -1.8002
163 A B 0.0000
164 D B 0.0000
165 I B -0.9290
166 Q B -1.9090
167 K B -2.1652
168 G B 0.0000
169 W B 0.0000
170 M B 0.0000
171 V B -0.0575
172 L B 0.0000
173 E B -0.0319
174 Y B 0.0000
175 E B 0.0000
176 L B 0.0000
177 Q B -0.4707
178 Y B 0.0000
179 K B 0.0000
180 E B -1.3979
181 V B -0.5849
182 N B -1.7961
183 E B -1.7649
184 T B -1.3649
185 K B -2.1429
186 W B -1.1503
187 K B -1.3212
188 M B -0.2378
189 M B -0.5546
190 D B -1.4507
191 P B -0.6663
192 I B 0.0000
193 L B 0.7090
194 T B 0.1074
195 T B -0.5302
196 S B -0.6343
197 V B -0.0386
198 P B 0.0092
199 V B 0.0000
200 Y B -0.0013
201 S B 0.0366
202 L B 0.0000
203 K B -1.4710
204 V B -1.2429
205 D B -2.5553
206 K B -2.3996
207 E B -1.6837
208 Y B 0.0000
209 E B 0.0000
210 V B 0.0000
211 R B -0.4386
212 V B 0.0000
213 R B -0.9586
214 S B 0.0000
215 K B -0.9662
216 Q B -0.6623
217 R B -0.6238
218 N B -0.7739
219 S B 0.0000
220 G B -0.8047
221 N B -0.9532
222 Y B -0.7468
223 G B -1.2973
224 E B -2.1254
225 F B -1.1172
226 S B -0.9441
227 E B -1.4231
228 V B -0.0837
229 L B 0.4904
230 Y B 1.0986
231 V B 0.0000
232 T B -0.6834
233 L B 0.0000
234 P B -0.1913
32 E C -2.4635
33 P C 0.0000
34 K C -2.4598
35 F C -1.7452
36 T C -1.0588
37 K C -1.5803
38 C C 0.0000
39 R C -1.1501
40 S C 0.0000
41 P C -0.5673
42 E C -0.6181
43 R C 0.0000
44 E C -0.7231
45 T C -0.6291
46 F C 0.0000
47 S C 0.0000
48 C C 0.0000
49 H C -1.1953
50 W C 0.0000
51 T C -1.8923
52 D C -2.6017
63 P C -0.8545
64 I C -0.8886
65 Q C -0.7541
66 L C 0.0000
67 F C -0.9467
68 Y C 0.0000
69 T C -1.8713
70 R C -2.1578
71 R C -1.9846
72 N C -1.7903
78 Q C -2.2365
79 E C -2.8366
80 W C -1.8653
81 K C -2.0459
82 E C -1.5552
83 C C 0.0000
84 P C -0.3288
85 D C 0.1151
86 Y C 0.5064
87 V C 1.3047
88 S C 0.3677
89 A C 0.0186
90 G C -0.5604
91 E C -1.9643
92 N C -1.5067
93 S C 0.0000
94 C C 0.0000
95 Y C 0.3879
96 F C 0.0000
97 N C -1.0992
98 S C -0.8982
99 S C -0.5998
100 F C -0.0706
101 T C -0.3388
102 S C -0.4927
103 I C 0.0000
104 W C 0.0000
105 I C 0.0000
106 P C 0.0000
107 Y C 0.0000
108 C C 0.0000
109 I C 0.0000
110 K C -1.4309
111 L C 0.0000
112 T C 0.0000
113 S C -1.3946
114 N C -1.6562
115 G C -1.2725
116 G C -0.9821
117 T C -1.0260
118 V C -1.3562
119 D C -1.9411
120 E C -2.4188
121 K C -1.3563
122 C C -0.1846
123 F C 0.0000
124 S C 0.0000
125 V C 0.0000
126 D C 0.0000
127 E C -1.3768
128 I C -1.0790
129 V C 0.0000
130 Q C -1.4917
131 P C 0.0000
132 D C -1.2028
133 P C -1.3461
134 P C 0.0000
135 I C -0.2689
136 A C -0.6075
137 L C -0.9328
138 N C -1.4701
139 W C -0.5037
140 T C -0.1733
141 L C 0.6420
142 L C 0.6416
143 N C 0.4022
144 V C 0.6410
145 S C 1.0503
146 L C 1.5826
147 T C 0.9065
148 G C 0.4058
149 I C 0.6169
150 H C 0.1497
151 A C 0.0000
152 D C 0.0000
153 I C 0.0000
154 Q C -0.5071
155 V C 0.0000
156 R C -2.4014
157 W C 0.0000
158 E C -2.2972
159 A C -1.5300
160 P C 0.0000
161 R C -2.5236
162 N C -1.7989
163 A C -1.8673
164 D C -2.6312
165 I C -0.9196
166 Q C -1.2887
167 K C -1.4404
168 G C -0.9618
169 W C 0.0000
170 M C -0.4991
171 V C -0.1759
172 L C 0.0000
173 E C -0.6096
174 Y C 0.0000
175 E C 0.0000
176 L C 0.0000
177 Q C 0.0000
178 Y C -0.1883
179 K C 0.0000
180 E C -1.5021
181 V C -0.7152
182 N C -1.8920
183 E C -1.7726
184 T C -1.5665
185 K C -2.2277
186 W C -1.2747
187 K C -1.5112
188 M C -0.2719
189 M C -0.4945
190 D C -1.4590
191 P C -0.8103
192 I C 0.0712
193 L C 0.6275
194 T C -0.3198
195 T C -0.8770
196 S C -1.0734
197 V C 0.0000
198 P C 0.0000
199 V C 0.0000
200 Y C 0.4123
201 S C 0.6243
202 L C 0.0000
203 K C -1.3962
204 V C -1.5085
205 D C -2.7447
206 K C -2.6410
207 E C -1.6180
208 Y C 0.0000
209 E C 0.0000
210 V C 0.0000
211 R C -0.2354
212 V C 0.0000
213 R C -1.0632
214 S C 0.0000
215 K C -1.5958
216 Q C 0.0000
217 R C -2.0912
218 N C -2.3278
219 S C -1.8286
220 G C -1.7891
221 N C -2.2214
222 Y C -1.2566
223 G C 0.0000
224 E C -2.3325
225 F C -1.0421
226 S C -0.8887
227 E C -1.2447
228 V C 0.3346
229 L C 0.5509
230 Y C 1.1726
231 V C 0.0000
232 T C -0.6750
233 L C 0.0000
234 P C -0.9182
235 Q C -1.0571
236 M C 0.2674
237 S C -0.1161
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Laboratory of Theory of Biopolymers 2018