Project name: 87f73b7db022513 [mutate: CS125A]

Chain sequence(s)	A: STKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQNFHLRPRDLISNINVIVLELKGFMCEYADETATIVEFLNRWITFCQSIISTLT
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	CS125A
Energy difference between WT (input) and mutated protein (by FoldX)	0.764796 kcal/mol

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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:24)

• Minimal score value: -3.2783
• Maximal score value: 1.8906
• Average score: -1.0037
• Total score value: -122.4507

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
6	S	A	-1.4106
7	T	A	-1.4170
8	K	A	-2.4881
9	K	A	-2.6996
10	T	A	-1.7434
11	Q	A	-1.5910
12	L	A	-1.4080
13	Q	A	-1.5353
14	L	A	0.0000
15	E	A	-1.7170
16	H	A	-1.2981
17	L	A	0.0000
18	L	A	0.0000
19	L	A	0.6864
20	D	A	-0.0626
21	L	A	0.0000
22	Q	A	-0.3265
23	M	A	-0.1290
24	I	A	0.0000
25	L	A	-1.1554
26	N	A	-1.8913
27	G	A	-1.7066
28	I	A	0.0000
29	N	A	-2.5559
30	N	A	-2.8191
31	Y	A	-2.5738
32	K	A	-2.9194
33	N	A	-2.8991
34	P	A	-1.9819
35	K	A	-2.0144
36	L	A	-1.8671
37	T	A	-1.4465
38	R	A	-1.9322
39	M	A	0.0000
40	L	A	-0.2460
41	T	A	-0.4306
42	F	A	-0.3555
43	K	A	-1.3007
44	F	A	0.0000
45	Y	A	-0.4809
46	M	A	0.0000
47	P	A	0.0000
48	K	A	-2.9853
49	K	A	-2.9015
50	A	A	-2.1554
51	T	A	-1.4588
52	E	A	-2.3154
53	L	A	-1.7213
54	K	A	-1.5884
55	H	A	-1.7561
56	L	A	0.0000
57	Q	A	-0.6860
58	C	A	0.0000
59	L	A	0.0000
60	E	A	-1.0442
61	E	A	-1.6692
62	E	A	0.0000
63	L	A	0.0000
64	K	A	-2.7672
65	P	A	-1.7714
66	L	A	0.0000
67	E	A	-2.2969
68	E	A	-2.0320
69	V	A	0.0000
70	L	A	0.0000
71	N	A	-1.2789
72	L	A	0.5613
73	A	A	0.0000
74	Q	A	-1.3155
77	N	A	-1.8484
78	F	A	-1.4360
79	H	A	-1.2317
80	L	A	-1.2413
81	R	A	-2.8893
82	P	A	-2.4515
83	R	A	-3.2783
84	D	A	-2.2007
85	L	A	0.0000
86	I	A	0.0000
87	S	A	-1.0997
88	N	A	-0.8535
89	I	A	0.0000
90	N	A	-0.0971
91	V	A	1.2116
92	I	A	0.0000
93	V	A	0.0000
94	L	A	0.3636
95	E	A	-1.0487
96	L	A	0.0000
97	K	A	-1.5718
98	G	A	-1.1452
103	F	A	1.8906
104	M	A	1.4008
105	C	A	-0.6155
106	E	A	-1.9575
107	Y	A	-1.6346
108	A	A	-2.2752
109	D	A	-2.8563
110	E	A	-2.8189
111	T	A	-1.5866
112	A	A	-1.2413
113	T	A	-0.5757
114	I	A	0.0000
115	V	A	-0.9376
116	E	A	-1.9659
117	F	A	0.0000
118	L	A	0.0000
119	N	A	-1.8839
120	R	A	-1.7354
121	W	A	0.0000
122	I	A	0.0000
123	T	A	-0.9068
124	F	A	0.0000
125	S	A	0.0000	mutated: CS125A
126	Q	A	-1.1227
127	S	A	-0.6123
128	I	A	-0.4965
129	I	A	-0.4925
130	S	A	-0.2373
131	T	A	0.0022
132	L	A	0.0832
133	T	A	-0.1586