Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSEVTEDSARLSSWDDPAAFYESFLIQYQESEKVGEAIVLTVVPGSERSYDLTGLKPGTEYTVSIYGVHNVYKDTNMRGLPLSAIFTTGG; C: MLPAPKNLVVSEVTEDSARLSWDDPAAFYESFLIQYQESEKVGEAIVLTVVPGSERSSYDLTGLKPGTEYTVSIIYGVHNVYKDTNMRGLPLSAIFTTGG; B: MLPAPKNLVVSEVTEDSARLSWDDPAAFYESFLIQYQESSEKVGEAIVLTVPGSERSYDLTGLKPGTEYTVVSIYGVHNVYKDTNMRGLPLSAIIFTTGGH; D: MLPAPKNLVVSEVTEDSARLSWDDPAAFYESFLIQYQESEKEAIVLTVPGSERSYDLTGLKPGTEYTVSIYGVHNVYKDDTNMRGLPLSAIIFTTGGH
Selected Chain(s)	A,C,B,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)

• Minimal score value: -3.2134
• Maximal score value: 2.2538
• Average score: -0.6038
• Total score value: -234.2915

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
1	M	A	1.1893
2	L	A	0.7549
3	P	A	0.2392
4	A	A	-0.1073
5	P	A	0.0000
6	K	A	-1.9778
7	N	A	-1.3607
8	L	A	0.0000
9	V	A	0.0000
10	V	A	0.0000
11	S	A	0.0000
12	E	A	-1.9459
13	V	A	-0.8833
14	T	A	-1.5561
15	E	A	-2.5394
16	D	A	-2.3671
17	S	A	-1.5889
18	A	A	0.0000
19	R	A	-1.0373
20	L	A	0.0000
21	S	A	-0.5548
22	W	A	0.0000
23	D	A	-1.1364
24	D	A	0.0000
25	P	A	-0.3346
26	A	A	0.2827
27	A	A	0.0997
28	F	A	0.3651
29	Y	A	0.0000
30	E	A	-1.5930
31	S	A	-0.9417
32	F	A	0.0000
33	L	A	0.2709
34	I	A	0.0000
35	Q	A	0.4094
36	Y	A	0.0000
37	Q	A	-0.9120
38	E	A	-1.8203
39	S	A	-1.5850
40	E	A	-2.6150
41	K	A	-2.0090
42	V	A	-0.0477
43	G	A	-0.6921
44	E	A	-1.7230
45	A	A	-0.3421
46	I	A	0.8587
47	V	A	1.5855
48	L	A	0.0000
49	T	A	0.2219
50	V	A	0.0000
51	P	A	-0.7892
52	G	A	-0.7390
53	S	A	-0.8395
54	E	A	-0.5710
55	R	A	0.0000
56	S	A	-0.3785
57	Y	A	0.0000
58	D	A	-0.9675
59	L	A	0.0000
60	T	A	-1.2297
61	G	A	-1.4775
62	L	A	0.0000
63	K	A	-2.8927
64	P	A	-2.4631
65	G	A	-1.9320
66	T	A	0.0000
67	E	A	-2.1794
68	Y	A	0.0000
69	T	A	-0.0647
70	V	A	0.0000
71	S	A	0.3635
72	I	A	0.0000
73	Y	A	0.1047
74	G	A	0.0000
75	V	A	-0.8062
76	H	A	-0.9069
77	N	A	-1.5939
78	V	A	0.2206
79	Y	A	0.0577
80	K	A	-2.0624
81	D	A	-2.5598
82	T	A	-1.4879
83	N	A	-1.9255
84	M	A	-0.8600
85	R	A	-1.1163
86	G	A	0.0000
87	L	A	0.9862
88	P	A	0.0552
89	L	A	-0.1124
90	S	A	0.1709
91	A	A	0.8468
92	I	A	1.5753
93	F	A	0.0000
94	T	A	-1.0118
95	T	A	0.0000
96	G	A	-1.6330
97	G	A	-1.5551
1	M	B	1.1788
2	L	B	0.7297
3	P	B	0.2733
4	A	B	0.1599
5	P	B	0.0000
6	K	B	-1.3671
7	N	B	-0.8991
8	L	B	0.0000
9	V	B	-0.0967
10	V	B	0.0000
11	S	B	-1.2623
12	E	B	-2.0842
13	V	B	-1.7287
14	T	B	-2.0449
15	E	B	-3.1603
16	D	B	-3.0034
17	S	B	-2.2464
18	A	B	0.0000
19	R	B	-1.5625
20	L	B	0.0000
21	S	B	-0.6073
22	W	B	0.0000
23	D	B	0.0000
24	D	B	0.0000
25	P	B	-0.1129
26	A	B	0.1475
27	A	B	-0.0285
28	F	B	0.1041
29	Y	B	0.0000
30	E	B	-2.0193
31	S	B	-1.4337
32	F	B	0.0000
33	L	B	0.4658
34	I	B	0.0000
35	Q	B	0.6965
36	Y	B	0.0000
37	Q	B	-0.8955
38	E	B	-1.8698
39	S	B	-1.5584
40	E	B	-2.4403
41	K	B	-1.9670
42	V	B	0.1382
43	G	B	-0.8676
44	E	B	-1.6843
45	A	B	-0.1565
46	I	B	1.2969
47	V	B	2.2538
48	L	B	1.3693
49	T	B	0.4640
50	V	B	0.0000
51	P	B	-1.0052
52	G	B	-1.2674
53	S	B	-1.1591
54	E	B	-1.3494
55	R	B	-0.9312
56	S	B	-0.7478
57	Y	B	-0.6089
58	D	B	-1.5745
59	L	B	0.0000
60	T	B	-1.4617
61	G	B	-1.5263
62	L	B	0.0000
63	K	B	-3.1182
64	P	B	-2.7976
65	G	B	-2.0109
66	T	B	0.0000
67	E	B	-1.8976
68	Y	B	0.0000
69	T	B	-0.5863
70	V	B	0.0000
71	S	B	0.1864
72	I	B	0.0000
73	Y	B	0.0000
74	G	B	0.0000
75	V	B	-0.8971
76	H	B	-0.9010
77	N	B	-1.2193
78	V	B	0.5833
79	Y	B	0.2734
80	K	B	-1.9623
81	D	B	-2.4731
82	T	B	-1.2908
83	N	B	-1.9361
84	M	B	-0.5276
85	R	B	-1.1204
86	G	B	0.0000
87	L	B	1.2543
88	P	B	0.2625
89	L	B	0.0000
90	S	B	-0.3888
91	A	B	0.0000
92	I	B	0.1773
93	F	B	0.0000
94	T	B	-1.2047
95	T	B	0.0000
96	G	B	-2.2085
97	G	B	-2.1198
98	H	B	-1.8052
1	M	C	1.1944
2	L	C	0.7949
3	P	C	0.3005
4	A	C	0.0143
5	P	C	0.0000
6	K	C	-1.3174
7	N	C	-0.9866
8	L	C	0.0000
9	V	C	0.0000
10	V	C	0.0000
11	S	C	0.0000
12	E	C	-1.8429
13	V	C	-0.7947
14	T	C	-1.5552
15	E	C	-2.6543
16	D	C	-2.3427
17	S	C	-1.5010
18	A	C	0.0000
19	R	C	-0.7420
20	L	C	0.0000
21	S	C	0.0000
22	W	C	0.0000
23	D	C	-0.8553
24	D	C	0.0000
25	P	C	-0.2724
26	A	C	0.2645
27	A	C	0.0891
28	F	C	0.3486
29	Y	C	0.0000
30	E	C	-1.6510
31	S	C	-0.9541
32	F	C	0.0000
33	L	C	0.3772
34	I	C	0.0000
35	Q	C	0.6097
36	Y	C	0.0000
37	Q	C	-0.7057
38	E	C	-1.6444
39	S	C	-1.4680
40	E	C	-2.2825
41	K	C	-1.6108
42	V	C	0.0815
43	G	C	-0.6381
44	E	C	-1.4434
45	A	C	-0.2263
46	I	C	0.9774
47	V	C	1.8815
48	L	C	1.0581
49	T	C	0.3620
50	V	C	0.0000
51	P	C	-0.7907
52	G	C	-0.7767
53	S	C	-0.8490
54	E	C	-0.5409
55	R	C	0.0000
56	S	C	-0.2608
57	Y	C	-0.1595
58	D	C	-0.7517
59	L	C	0.0000
60	T	C	0.0000
61	G	C	-1.4884
62	L	C	0.0000
63	K	C	-2.8776
64	P	C	-2.5012
65	G	C	-1.9137
66	T	C	0.0000
67	E	C	-1.8300
68	Y	C	0.0000
69	T	C	-0.1134
70	V	C	0.0000
71	S	C	0.3359
72	I	C	0.0000
73	Y	C	0.1066
74	G	C	0.0000
75	V	C	-0.6896
76	H	C	-0.7936
77	N	C	-1.5168
78	V	C	0.2727
79	Y	C	0.0675
80	K	C	-2.0610
81	D	C	-2.5491
82	T	C	-1.4597
83	N	C	-1.8090
84	M	C	-0.6111
85	R	C	-0.8111
86	G	C	0.0000
87	L	C	0.8366
88	P	C	0.0481
89	L	C	-0.0346
90	S	C	0.1492
91	A	C	0.6919
92	I	C	1.2496
93	F	C	0.0000
94	T	C	-0.9551
95	T	C	0.0000
96	G	C	-1.6602
97	G	C	-1.6227
1	M	D	1.2009
2	L	D	0.8130
3	P	D	0.3344
4	A	D	0.2171
5	P	D	0.0000
6	K	D	-1.2582
7	N	D	-0.9704
8	L	D	0.0000
9	V	D	0.0000
10	V	D	0.0000
11	S	D	-1.3788
12	E	D	-2.2180
13	V	D	0.0000
14	T	D	-2.1713
15	E	D	-3.1315
16	D	D	-3.2134
17	S	D	-2.3715
18	A	D	0.0000
19	R	D	-1.5685
20	L	D	0.0000
21	S	D	-0.6900
22	W	D	0.0000
23	D	D	-0.8139
24	D	D	0.0000
25	P	D	-0.1377
26	A	D	0.1478
27	A	D	-0.0240
28	F	D	0.2097
29	Y	D	0.0000
30	E	D	-1.9752
31	S	D	-1.4205
32	F	D	0.0000
33	L	D	0.4578
34	I	D	0.0000
35	Q	D	0.6710
36	Y	D	0.0000
37	Q	D	-1.2493
38	E	D	-2.1492
39	S	D	-1.8160
40	E	D	-2.9209
41	K	D	-3.1798
44	E	D	-2.0627
45	A	D	-0.4325
46	I	D	1.2998
47	V	D	2.2155
48	L	D	1.3476
49	T	D	0.4562
50	V	D	0.0000
51	P	D	-1.0093
52	G	D	-1.2541
53	S	D	-1.1698
54	E	D	-1.4092
55	R	D	-1.0169
56	S	D	-0.7840
57	Y	D	-0.5770
58	D	D	-1.4732
59	L	D	0.0000
60	T	D	-1.4705
61	G	D	-1.5831
62	L	D	0.0000
63	K	D	-3.0650
64	P	D	-2.7217
65	G	D	-1.9780
66	T	D	-1.8908
67	E	D	-1.5008
68	Y	D	0.0000
69	T	D	-0.5332
70	V	D	0.0000
71	S	D	0.1634
72	I	D	0.0000
73	Y	D	0.0000
74	G	D	0.0000
75	V	D	-0.8432
76	H	D	-0.8195
77	N	D	-1.1099
78	V	D	0.7706
79	Y	D	0.3780
80	K	D	-1.9200
81	D	D	-2.4465
82	T	D	-1.2423
83	N	D	-1.8638
84	M	D	-0.4703
85	R	D	-1.1088
86	G	D	0.0000
87	L	D	1.3138
88	P	D	0.3099
89	L	D	0.0000
90	S	D	-0.3710
91	A	D	0.0000
92	I	D	0.1421
93	F	D	0.0000
94	T	D	-0.9426
95	T	D	0.0000
96	G	D	-2.0448
97	G	D	-2.0309
98	H	D	-1.7866