Project name: 6d95ace2377b6d

Chain sequence(s)	A: TNIMKLAQGVRTMIRLVQQSTDGGLANDGCKAYMGVMDYDLQGLTVQRGGVSDLATGVDSVCYDLSTLLKKEAASSNAKRQVALAAEFPKFRRQAEQLTL
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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6d95ace2377b6d/tmp/folded.pdb                 (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)

• Minimal score value: -3.9639
• Maximal score value: 0.9889
• Average score: -1.1846
• Total score value: -118.4571

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	T	A	-0.5079
2	N	A	-1.5093
3	I	A	0.2173
4	M	A	-0.0812
5	K	A	-2.1022
6	L	A	0.0000
7	A	A	-1.3063
8	Q	A	-2.0755
9	G	A	-1.7263
10	V	A	0.0000
11	R	A	-2.9216
12	T	A	-1.8997
13	M	A	0.0000
14	I	A	-2.0423
15	R	A	-2.8158
16	L	A	-1.4919
17	V	A	0.0000
18	Q	A	-2.7349
19	Q	A	-2.4933
20	S	A	-1.9477
21	T	A	-1.6780
22	D	A	-2.4498
23	G	A	-1.3772
24	G	A	-0.9904
25	L	A	-0.6811
26	A	A	-1.4456
27	N	A	-2.7486
28	D	A	-3.0010
29	G	A	-1.6584
30	C	A	-1.4041
31	K	A	-2.7149
32	A	A	-1.2375
33	Y	A	-0.2551
34	M	A	-0.9663
35	G	A	-0.3395
36	V	A	0.8895
37	M	A	0.0000
38	D	A	-0.8921
39	Y	A	0.6449
40	D	A	-0.5095
41	L	A	-0.6674
42	Q	A	-0.7801
43	G	A	-0.4206
44	L	A	-0.5005
45	T	A	0.0121
46	V	A	0.3893
47	Q	A	-1.8301
48	R	A	-1.9835
49	G	A	-1.6121
50	G	A	-1.1178
51	V	A	0.5249
52	S	A	-0.4675
53	D	A	-1.9355
54	L	A	0.0000
55	A	A	-0.9756
56	T	A	-1.0835
57	G	A	-0.9431
58	V	A	0.0000
59	D	A	-1.6058
60	S	A	-0.4658
61	V	A	-0.0828
62	C	A	0.0000
63	Y	A	0.5747
64	D	A	-0.2581
65	L	A	0.0000
66	S	A	-0.3490
67	T	A	-0.8271
68	L	A	-0.8443
69	L	A	-1.1889
70	K	A	-2.5916
71	K	A	-2.6139
72	E	A	-1.9644
73	A	A	-1.7125
74	A	A	-1.3512
75	S	A	-1.2826
76	S	A	-1.3135
77	N	A	-2.0860
78	A	A	-1.4884
79	K	A	-2.0980
80	R	A	-1.8367
81	Q	A	-1.0110
82	V	A	0.2978
83	A	A	-0.3904
84	L	A	0.0000
85	A	A	-0.3970
86	A	A	-0.6926
87	E	A	-2.0128
88	F	A	-1.6964
89	P	A	-2.1386
90	K	A	-3.3649
91	F	A	-2.6843
92	R	A	-3.1807
93	R	A	-3.9639
94	Q	A	-3.6073
95	A	A	0.0000
96	E	A	-3.0766
97	Q	A	-2.3812
98	L	A	0.0000
99	T	A	-0.1159
100	L	A	0.9889

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	-1.1875	1.8918
4.5	-1.2636	1.7018
5.0	-1.353	1.4854
5.5	-1.4398	1.3498
6.0	-1.5049	1.277
6.5	-1.5343	1.2159
7.0	-1.5299	1.1762
7.5	-1.5022	1.1573
8.0	-1.4601	1.1501
8.5	-1.4048	1.2567
9.0	-1.3323	1.4177