Project name: query_structure

Chain sequence(s)	A: KPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQIG; C: SSVPTKLEVVAATPTSLLISWDASSSSVSYYRITYGETGGNSPVQEFTVPGSSSTATISGLSPGVDYTITVYAYYSYYDLYYSYSPSSINYRT; B: THINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHHRE; D: SSVPTKLEVVAATPTSLLISWDASSSSVSYYRITYGETGGNSPVQEFTVPGSSSTATISGLSPGVDYTITVYAYYSYYDLYYSYSPSSINYRT
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                                          (00:04:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:37)

• Minimal score value: -3.8364
• Maximal score value: 1.6372
• Average score: -0.8647
• Total score value: -292.2789

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
19	K	A	-2.6636
20	P	A	-2.2306
21	E	A	-2.5441
22	T	A	-1.5661
23	H	A	-1.0743
24	I	A	-1.4430
25	N	A	-1.2084
26	L	A	0.0000
27	K	A	-0.8201
28	V	A	0.0000
29	S	A	-1.4364
30	D	A	-2.0553
31	G	A	-1.4411
32	S	A	-0.9263
33	S	A	-1.2067
34	E	A	-1.8385
35	I	A	0.0000
36	F	A	-0.1087
37	F	A	0.0000
38	K	A	-0.6074
39	I	A	0.0000
40	K	A	-1.0194
41	K	A	-2.0510
42	T	A	-1.1769
43	T	A	0.0000
44	P	A	-1.9959
45	L	A	0.0000
46	R	A	-2.0476
47	R	A	-0.8347
48	L	A	0.0000
49	M	A	0.0000
50	E	A	0.0000
51	A	A	0.0000
52	F	A	0.0000
53	A	A	0.0000
54	K	A	-3.1918
55	R	A	-2.5705
56	Q	A	-2.1673
57	G	A	-2.4399
58	K	A	-3.4199
59	E	A	-3.4661
60	M	A	-2.8039
61	D	A	-3.2077
62	S	A	-3.1777
63	L	A	0.0000
64	R	A	-2.8705
65	F	A	0.0000
66	L	A	-1.1384
67	Y	A	0.0000
68	D	A	-1.8368
69	G	A	-1.0510
70	I	A	-0.4638
71	R	A	-1.6831
72	I	A	0.0000
73	Q	A	-2.1440
74	A	A	0.0000
75	D	A	-2.8712
76	Q	A	-2.6017
77	T	A	-2.6183
78	P	A	0.0000
79	E	A	-3.8364
80	D	A	-3.6045
81	L	A	0.0000
82	D	A	-3.5009
83	M	A	0.0000
84	E	A	-3.3161
85	D	A	-2.6222
86	N	A	-2.1292
87	D	A	-1.3714
88	I	A	0.1145
89	I	A	0.0000
90	E	A	-2.3324
91	A	A	0.0000
92	H	A	-2.8500
93	R	A	-3.3915
94	E	A	-3.6249
95	Q	A	-3.0390
96	I	A	-2.3825
97	G	A	-2.1675
22	T	B	-0.8712
23	H	B	-1.1418
24	I	B	-1.9237
25	N	B	-1.6635
26	L	B	0.0000
27	K	B	-1.0653
28	V	B	0.0000
29	S	B	-1.4183
30	D	B	-1.9836
31	G	B	-1.3681
32	S	B	-0.8831
33	S	B	-1.1167
34	E	B	-1.5091
35	I	B	0.0000
36	F	B	-0.2384
37	F	B	0.0000
38	K	B	-0.9917
39	I	B	0.0000
40	K	B	-1.5986
41	K	B	-2.2326
42	T	B	-1.1668
43	T	B	-1.4401
44	P	B	-1.7207
45	L	B	0.0000
46	R	B	-2.0289
47	R	B	-1.0728
48	L	B	0.0000
49	M	B	0.0000
50	E	B	-1.9509
51	A	B	0.0000
52	F	B	0.0000
53	A	B	0.0000
54	K	B	-3.0993
55	R	B	-2.4853
56	Q	B	-2.1082
57	G	B	-2.2043
58	K	B	-3.1548
59	E	B	-3.4089
60	M	B	-2.4794
61	D	B	-3.0389
62	S	B	-2.8487
63	L	B	0.0000
64	R	B	-2.1758
65	F	B	0.0000
66	L	B	-0.7793
67	Y	B	-0.8150
68	D	B	-2.0494
69	G	B	-0.9440
70	I	B	-0.4719
71	R	B	-0.6120
72	I	B	0.0000
73	Q	B	-1.0133
74	A	B	-1.8435
75	D	B	-2.0222
76	Q	B	0.0000
77	T	B	-1.6534
78	P	B	0.0000
79	E	B	-2.7916
80	D	B	-1.5510
81	L	B	0.0000
82	D	B	-2.8382
83	M	B	0.0000
84	E	B	-3.4467
85	D	B	-3.2267
86	N	B	-2.5065
87	D	B	-1.6071
88	I	B	-0.4482
89	I	B	0.0000
90	E	B	-1.9341
91	A	B	0.0000
92	H	B	-2.7226
93	R	B	-3.5338
94	E	B	-3.3090
2	S	C	-0.1948
3	S	C	-0.2244
4	V	C	0.0161
5	P	C	0.0000
6	T	C	-1.2106
7	K	C	-2.2735
8	L	C	0.0000
9	E	C	-1.7224
10	V	C	0.1197
11	V	C	1.5151
12	A	C	0.8781
13	A	C	0.3206
14	T	C	-0.1930
15	P	C	-0.8122
16	T	C	-0.5444
17	S	C	-0.3071
18	L	C	0.0000
19	L	C	0.6946
20	I	C	0.0000
21	S	C	-0.5132
22	W	C	0.0000
23	D	C	-1.2198
24	A	C	-0.5905
25	S	C	-0.4894
26	S	C	-0.4370
27	S	C	-0.9478
28	S	C	-0.4009
29	V	C	0.0000
30	S	C	0.0000
31	Y	C	0.0000
32	Y	C	0.0000
33	R	C	-0.3043
34	I	C	0.0000
35	T	C	-0.4643
36	Y	C	0.0000
37	G	C	0.0000
38	E	C	-1.7050
39	T	C	-1.3676
40	G	C	-1.3020
41	G	C	-1.4401
42	N	C	-1.5162
43	S	C	-0.8953
44	P	C	-0.3784
45	V	C	0.3684
46	Q	C	-0.7969
47	E	C	-1.3727
48	F	C	-0.4269
49	T	C	-0.1224
50	V	C	-0.0525
51	P	C	-0.3017
52	G	C	0.0000
53	S	C	-0.5505
54	S	C	-0.1884
55	S	C	-0.2650
56	T	C	-0.0378
57	A	C	0.1407
58	T	C	0.0641
59	I	C	0.0000
60	S	C	-0.4728
61	G	C	-0.6835
62	L	C	0.0000
63	S	C	-0.9012
64	P	C	-1.0262
65	G	C	-1.1325
66	V	C	-1.1235
67	D	C	-1.9804
68	Y	C	0.0000
69	T	C	-0.8643
70	I	C	0.0000
71	T	C	-0.3797
72	V	C	0.0000
73	Y	C	0.2064
74	A	C	0.0000
75	Y	C	0.0000
76	Y	C	0.1971
77	S	C	0.0825
78	Y	C	0.4717
79	Y	C	0.6312
80	D	C	-0.4703
81	L	C	0.0000
82	Y	C	0.0000
83	Y	C	0.2706
84	S	C	0.0000
85	Y	C	-0.0762
86	S	C	-0.1652
87	P	C	0.0627
88	S	C	0.0000
89	S	C	-0.4438
90	I	C	-0.5293
91	N	C	-1.7319
92	Y	C	-1.4395
93	R	C	-2.4064
94	T	C	-1.3552
2	S	D	-0.1230
3	S	D	-0.0001
4	V	D	0.2402
5	P	D	0.0000
6	T	D	-1.2228
7	K	D	-2.3358
8	L	D	0.0000
9	E	D	-1.7436
10	V	D	0.2414
11	V	D	1.6372
12	A	D	0.9542
13	A	D	0.5482
14	T	D	-0.1819
15	P	D	-0.7888
16	T	D	-0.5265
17	S	D	-0.3006
18	L	D	0.0000
19	L	D	0.8164
20	I	D	0.0000
21	S	D	-0.5363
22	W	D	0.0000
23	D	D	-1.5748
24	A	D	-0.8120
25	S	D	-0.6438
26	S	D	-0.4843
27	S	D	-0.4761
28	S	D	-0.4097
29	V	D	0.0000
30	S	D	-0.0840
31	Y	D	0.0499
32	Y	D	0.0000
33	R	D	-0.2876
34	I	D	0.0000
35	T	D	0.0000
36	Y	D	-0.6043
37	G	D	-1.2554
38	E	D	-2.2496
39	T	D	-1.5861
40	G	D	-1.4701
41	G	D	-1.7922
42	N	D	-1.8295
43	S	D	-1.1642
44	P	D	-0.6228
45	V	D	-0.1729
46	Q	D	-1.3598
47	E	D	-1.5548
48	F	D	-0.4509
49	T	D	-0.0779
50	V	D	0.1532
51	P	D	-0.2084
52	G	D	0.0000
53	S	D	-0.3859
54	S	D	-0.3125
55	S	D	-0.4179
56	T	D	-0.0414
57	A	D	0.0000
58	T	D	0.1022
59	I	D	0.0000
60	S	D	-0.4653
61	G	D	-0.6820
62	L	D	0.0000
63	S	D	-0.8971
64	P	D	-0.9420
65	G	D	-1.0237
66	V	D	-0.9949
67	D	D	-1.8785
68	Y	D	0.0000
69	T	D	-0.9693
70	I	D	0.0000
71	T	D	-0.1871
72	V	D	0.0000
73	Y	D	0.2832
74	A	D	0.0000
75	Y	D	0.0000
76	Y	D	0.2080
77	S	D	0.2031
78	Y	D	0.5410
79	Y	D	0.9650
80	D	D	-0.2829
81	L	D	0.0000
82	Y	D	0.3258
83	Y	D	0.0000
84	S	D	0.0000
85	Y	D	0.0218
86	S	D	-0.0638
87	P	D	0.1628
88	S	D	-0.2742
89	S	D	-0.4527
90	I	D	-0.5521
91	N	D	-1.7311
92	Y	D	-1.3603
93	R	D	-2.3131
94	T	D	-1.2801