Project name: 923cbfe4db91dc [mutate: IK88A]

Chain sequence(s)	A: RVLWAVGSEYLKQLGEDIPKMLSKVMKAAYLEYDGEVYNVTFEDPLRLKFVPTTLLLSVPGRPSANPVLREDTKVEVYLVDEMGAAAIAFIKVNRVAANR
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	IK88A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.122683 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]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/13194211adde268/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -4.5993
• Maximal score value: 1.1896
• Average score: -0.9926
• Total score value: -99.2606

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
1	R	A	-1.7459
2	V	A	-0.2758
3	L	A	0.6963
4	W	A	0.9434
5	A	A	0.5000
6	V	A	0.3332
7	G	A	-0.3207
8	S	A	-1.3069
9	E	A	-2.2660
10	Y	A	-0.7211
11	L	A	-1.2240
12	K	A	-2.9151
13	Q	A	-2.6101
14	L	A	-1.9840
15	G	A	-2.3440
16	E	A	-2.9406
17	D	A	-2.1223
18	I	A	-1.3110
19	P	A	-1.5860
20	K	A	-2.5253
21	M	A	-1.6092
22	L	A	-1.3760
23	S	A	-1.8731
24	K	A	-1.8710
25	V	A	-0.2792
26	M	A	0.0000
27	K	A	-1.9899
28	A	A	-0.9134
29	A	A	-0.1092
30	Y	A	0.7861
31	L	A	0.0000
32	E	A	-0.3779
33	Y	A	0.0000
34	D	A	-2.3264
35	G	A	-1.7068
36	E	A	-1.5403
37	V	A	-0.2892
38	Y	A	0.0000
39	N	A	-0.7382
40	V	A	0.0000
41	T	A	-1.4926
42	F	A	0.0000
43	E	A	-3.0294
44	D	A	-2.7928
45	P	A	-1.8309
46	L	A	-1.7572
47	R	A	-2.3082
48	L	A	0.0000
49	K	A	-1.7529
50	F	A	-0.3006
51	V	A	0.8297
52	P	A	0.3526
53	T	A	0.0792
54	T	A	0.2985
55	L	A	0.9389
56	L	A	1.1896
57	L	A	0.7788
58	S	A	-0.2714
59	V	A	0.0000
60	P	A	-1.3023
61	G	A	-1.5242
62	R	A	-2.2058
63	P	A	-1.5422
64	S	A	-0.9877
65	A	A	-0.4540
66	N	A	-1.2232
67	P	A	0.0000
68	V	A	0.5643
69	L	A	0.0000
70	R	A	-3.3361
71	E	A	-4.5993
72	D	A	-4.1484
73	T	A	-3.0067
74	K	A	-2.5987
75	V	A	0.0000
76	E	A	-0.2296
77	V	A	0.0000
78	Y	A	0.7229
79	L	A	0.0000
80	V	A	0.3262
81	D	A	-0.3250
82	E	A	-1.2826
83	M	A	-0.0528
84	G	A	-0.4868
85	A	A	-0.1566
86	A	A	-0.3164
87	A	A	-0.7201
88	K	A	-0.5425	mutated: IK88A
89	A	A	0.0000
90	F	A	-0.8265
91	I	A	0.0000
92	K	A	-2.8282
93	V	A	0.0000
94	N	A	-2.8868
95	R	A	-3.1344
96	V	A	-0.9997
97	A	A	-0.6931
98	A	A	-0.8943
99	N	A	-2.0812
100	R	A	-2.4805

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.9767	1.3546
4.5	-1.0616	1.3453
5.0	-1.1681	1.3325
5.5	-1.2746	1.3195
6.0	-1.3566	1.3116
6.5	-1.3931	1.3152
7.0	-1.3787	1.3331
7.5	-1.3275	1.3612
8.0	-1.2564	1.3942
8.5	-1.1737	1.4288
9.0	-1.0806	1.4638