Project name: 83d7d8b80ccc7c3

Chain sequence(s)	A: LIGICLNPATATCSTNTSVCTTGRASFTGVLGFLGFNSQGCTEGAQCNGTVSGSILGASYTVTQTCCSTNNCNPVTSGASYVQISVSAALSAALLACVWGQSVY
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/83d7d8b80ccc7c3/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)

• Minimal score value: -2.2502
• Maximal score value: 3.5713
• Average score: 0.4987
• Total score value: 51.8675

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	L	A	2.5762
2	I	A	2.8091
3	G	A	1.7434
4	I	A	1.9018
5	C	A	1.2960
6	L	A	1.4133
7	N	A	-0.4538
8	P	A	-0.1758
9	A	A	-0.1699
10	T	A	-0.3881
11	A	A	-0.1841
12	T	A	-0.2505
13	C	A	-0.4079
14	S	A	-0.3845
15	T	A	-0.9921
16	N	A	-1.5786
17	T	A	-1.2314
18	S	A	-1.2223
19	V	A	-0.6905
20	C	A	-0.5164
21	T	A	0.0000
22	T	A	-1.0568
23	G	A	-1.4504
24	R	A	-1.7776
25	A	A	0.0708
26	S	A	0.5462
27	F	A	1.5082
28	T	A	0.6443
29	G	A	0.4311
30	V	A	1.7944
31	L	A	2.0742
32	G	A	1.2600
33	F	A	2.2535
34	L	A	2.3410
35	G	A	0.0000
36	F	A	1.3575
37	N	A	-0.8887
38	S	A	-1.0370
39	Q	A	-1.1404
40	G	A	-0.3942
41	C	A	-0.1619
42	T	A	-1.0552
43	E	A	-2.2502
44	G	A	-1.6056
45	A	A	-1.3427
46	Q	A	-2.0376
47	C	A	-1.5110
48	N	A	-1.6567
49	G	A	-0.6837
50	T	A	0.2051
51	V	A	1.7143
52	S	A	0.7216
53	G	A	0.4614
54	S	A	0.6749
55	I	A	1.9859
56	L	A	1.9527
57	G	A	0.6131
58	A	A	0.7961
59	S	A	0.3990
60	Y	A	0.8512
61	T	A	0.4018
62	V	A	0.4681
63	T	A	-0.6398
64	Q	A	-1.2864
65	T	A	-1.0424
66	C	A	-0.5516
67	C	A	-0.2132
68	S	A	-0.4888
69	T	A	-0.9278
70	N	A	-1.8621
71	N	A	-1.7915
72	C	A	-0.7545
73	N	A	-0.5389
74	P	A	-0.2792
75	V	A	0.6846
76	T	A	0.2482
77	S	A	0.4908
78	G	A	0.2577
79	A	A	0.6252
80	S	A	0.7484
81	Y	A	2.0124
82	V	A	2.3247
83	Q	A	1.2067
84	I	A	2.4623
85	S	A	1.7379
86	V	A	2.3444
87	S	A	1.4344
88	A	A	1.2745
89	A	A	1.9209
90	L	A	2.5028
91	S	A	1.7157
92	A	A	1.5623
93	A	A	2.1868
94	L	A	3.5041
95	L	A	3.5713
96	A	A	2.5074
97	C	A	2.6178
98	V	A	3.3203
99	W	A	2.7179
100	G	A	1.7024
101	Q	A	0.6528
102	S	A	1.2745
103	V	A	2.3189
104	Y	A	1.7450

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	1.0584	5.3658
4.5	1.0548	5.3658
5.0	1.0468	5.3658
5.5	1.0334	5.3658
6.0	1.0167	5.3658
6.5	0.9993	5.3658
7.0	0.9839	5.3658
7.5	0.9732	5.3658
8.0	0.9676	5.3658
8.5	0.9653	5.3658
9.0	0.9643	5.3658