Project name: 3aa26346e33d0ab [mutate: RP5P, RE7P]

Chain sequence(s)	P: VLTRVRKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAGKKVLGAFSDGLALDNLKGTFATLSELCDKLVDPENFRLLGNVLVCVLAFGKEFTPPVQAAYQKVVAGVANALAKYVLTPVEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAGKKVLGAFSDGLALDNLKGTFATLSELCDKLVDPENFRLLGNVLVCVLAFGKEFTPPVQAAYQKVVAGVANALAKY
Selected Chain(s)	P
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	RE7P,RP5P
Energy difference between WT (input) and mutated protein (by FoldX)	-2.90543 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with P chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:06:54)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:07:48)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:39)

• Minimal score value: -2.1302
• Maximal score value: 1.9308
• Average score: -0.3192
• Total score value: -87.4675

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	V	P	1.7728
3	L	P	0.4242
4	T	P	-0.0191
5	P	P	-0.0050	mutated: RP5P
6	V	P	1.6788
7	E	P	-0.0450	mutated: RE7P
8	K	P	-0.7515
9	S	P	-0.3290
10	A	P	-0.0558
11	V	P	0.0000
12	T	P	-0.0450
13	A	P	0.0411
14	L	P	0.0000
15	W	P	0.0337
16	G	P	-0.7549
17	K	P	-1.7462
18	V	P	-0.3398
19	N	P	-1.1461
20	V	P	-0.0389
21	D	P	-1.4076
22	E	P	-2.0046
23	V	P	0.0000
24	G	P	0.0000
25	G	P	-0.3542
26	E	P	-0.6021
27	A	P	0.0000
28	L	P	0.0000
29	G	P	0.0000
30	R	P	-1.1798
31	L	P	0.0000
32	L	P	0.0000
33	V	P	0.6600
34	V	P	1.9073
35	Y	P	0.5521
36	P	P	-0.0533
37	W	P	0.7954
38	T	P	0.0000
39	Q	P	-0.5998
40	R	P	-1.7582
41	F	P	0.4780
42	F	P	0.2527
43	E	P	-1.7775
44	S	P	-0.4846
45	F	P	0.2198
46	G	P	-0.7342
47	D	P	-1.8760
48	L	P	0.0000
49	S	P	-0.2208
50	T	P	-0.1177
51	P	P	-0.5332
52	D	P	-1.8231
53	A	P	-0.3153
54	V	P	0.0000
55	M	P	0.4086
56	G	P	-0.3747
57	N	P	0.0000
58	P	P	-0.4926
59	K	P	-1.3400
60	V	P	0.0000
61	K	P	-1.1971
62	A	P	-0.3314
64	G	P	0.0000
65	K	P	-1.6637
66	K	P	-1.7834
67	V	P	0.6012
68	L	P	0.0000
69	G	P	-0.3789
70	A	P	-0.2045
71	F	P	0.0000
72	S	P	-0.3707
73	D	P	-1.7954
74	G	P	0.0000
75	L	P	0.1631
76	A	P	0.0865
78	L	P	-0.1423
79	D	P	-1.9902
80	N	P	-1.6038
81	L	P	0.0000
82	K	P	-1.7776
83	G	P	-0.7406
84	T	P	-0.1181
85	F	P	0.0000
86	A	P	0.0003
87	T	P	0.0312
88	L	P	0.5800
89	S	P	0.0000
90	E	P	-1.4928
91	L	P	0.2409
93	C	P	0.0692
94	D	P	-2.0307
95	K	P	-1.7467
96	L	P	1.2326
98	V	P	0.0919
99	D	P	-1.7246
100	P	P	-0.6394
101	E	P	-1.4315
102	N	P	-0.3292
103	F	P	-0.0456
104	R	P	-1.7501
105	L	P	-0.1011
106	L	P	0.2476
107	G	P	0.0000
108	N	P	-1.0228
109	V	P	0.0000
110	L	P	0.0000
111	V	P	0.0000
112	C	P	0.7826
113	V	P	0.4119
114	L	P	0.0000
115	A	P	0.0573
118	F	P	1.1028
119	G	P	-0.5611
120	K	P	-1.9758
121	E	P	-1.3546
122	F	P	0.0000
123	T	P	-0.0709
124	P	P	-0.3064
125	P	P	-0.2642
126	V	P	0.0207
127	Q	P	-0.7182
128	A	P	-0.1815
129	A	P	0.0000
130	Y	P	0.0000
131	Q	P	-0.9137
132	K	P	-1.1537
133	V	P	0.0000
134	V	P	0.0000
135	A	P	0.0104
136	G	P	-0.0453
137	V	P	0.0000
138	A	P	0.0000
139	N	P	-1.2730
140	A	P	0.0000
141	L	P	0.1724
142	A	P	0.0538
144	K	P	-1.5406
145	Y	P	0.5544
1	V	P	1.7728
3	L	P	0.3923
4	T	P	-0.0342
5	P	P	0.0573	mutated: RP5P
6	V	P	1.6823
7	E	P	-0.0145	mutated: RE7P
8	K	P	-0.5927
9	S	P	-0.2850
10	A	P	-0.0252
11	V	P	0.0000
12	T	P	-0.0331
13	A	P	0.0674
14	L	P	0.1587
15	W	P	0.0000
16	G	P	-0.7759
17	K	P	-1.7486
18	V	P	-0.3490
19	N	P	-1.1790
20	V	P	-0.2282
21	D	P	-2.0968
22	E	P	-2.1010
23	V	P	-0.1193
24	G	P	0.0000
25	G	P	-0.4424
26	E	P	-1.0924
27	A	P	0.0000
28	L	P	0.1492
29	G	P	0.0000
30	R	P	-1.1740
31	L	P	0.0000
32	L	P	0.0000
33	V	P	0.6564
34	V	P	1.9308
35	Y	P	0.6850
36	P	P	-0.0822
37	W	P	0.4877
38	T	P	0.0000
39	Q	P	-0.6081
40	R	P	-1.7468
41	F	P	0.5460
42	F	P	0.2967
43	E	P	-1.7705
44	S	P	-0.4879
45	F	P	0.2021
46	G	P	-0.7358
47	D	P	-1.8753
48	L	P	0.0000
49	S	P	-0.2179
50	T	P	-0.1042
51	P	P	-0.5435
52	D	P	-1.8258
53	A	P	-0.3149
54	V	P	0.0000
55	M	P	0.3330
56	G	P	-0.3892
57	N	P	0.0000
58	P	P	-0.5685
59	K	P	-1.7470
60	V	P	0.0000
61	K	P	-1.2227
62	A	P	-0.2011
64	G	P	0.0000
65	K	P	-1.3437
66	K	P	-1.6969
67	V	P	0.5464
68	L	P	0.0000
69	G	P	-0.1831
70	A	P	-0.0199
71	F	P	0.0000
72	S	P	-0.3934
73	D	P	-1.7982
74	G	P	0.0000
75	L	P	0.0000
76	A	P	0.0585
78	L	P	-0.1391
79	D	P	-1.9909
80	N	P	-1.6061
81	L	P	0.0000
82	K	P	-1.7875
83	G	P	-0.7922
84	T	P	-0.1240
85	F	P	0.0000
86	A	P	0.0015
87	T	P	0.0362
88	L	P	0.6314
89	S	P	0.0000
90	E	P	-1.1186
91	L	P	0.5038
93	C	P	0.0216
94	D	P	-2.0376
95	K	P	-1.7435
96	L	P	1.2346
98	V	P	0.0861
99	D	P	-1.5998
100	P	P	-0.6124
101	E	P	-1.5014
102	N	P	0.0000
103	F	P	0.1567
104	R	P	-0.7263
105	L	P	0.1414
106	L	P	0.2461
107	G	P	0.0000
108	N	P	-0.9509
109	V	P	0.0000
110	L	P	0.0000
111	V	P	0.0000
112	C	P	0.7818
113	V	P	0.4083
114	L	P	0.0000
115	A	P	0.0519
118	F	P	0.6017
119	G	P	-0.6516
120	K	P	-2.1181
121	E	P	-2.1302
122	F	P	0.0000
123	T	P	-0.0698
124	P	P	-0.3053
125	P	P	-0.2558
126	V	P	0.0700
127	Q	P	-0.6818
128	A	P	-0.0943
129	A	P	0.0000
130	Y	P	0.0000
131	Q	P	-0.9259
132	K	P	-1.1158
133	V	P	0.0000
134	V	P	0.0000
135	A	P	0.0141
136	G	P	0.0000
137	V	P	0.0000
138	A	P	0.0000
139	N	P	-0.5010
140	A	P	0.0000
141	L	P	0.1983
142	A	P	0.0506
144	K	P	-1.4829
145	Y	P	0.8660