Project name: 98be0ddb21ddbd2

Chain sequence(s)	A: SELTQDPAVSVALGQTVRITCQGDSLRSYYASWYQQKPGQAPVLVIYGKKNRPPGIPDRFSGSSSGNAASLTITGAQAEDEADYYCHSPDISSNHLGVFGGGTKVTVL
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 globular. Max 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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/98be0ddb21ddbd2/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.263
• Maximal score value: 1.6695
• Average score: -0.6483
• Total score value: -70.0146

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	S	A	-1.4625
2	E	A	-2.0471
3	L	A	0.0000
4	T	A	-1.1748
5	Q	A	-1.5815
6	D	A	-2.3311
7	P	A	-1.6618
8	A	A	-1.2259
9	V	A	-0.7352
10	S	A	-0.1717
11	V	A	0.0000
12	A	A	0.8000
13	L	A	1.2348
14	G	A	-0.3010
15	Q	A	-0.9148
16	T	A	-1.1212
17	V	A	0.0000
18	R	A	-1.8539
19	I	A	0.0000
20	T	A	-1.1120
21	C	A	0.0000
22	Q	A	-2.3449
23	G	A	-2.3785
24	D	A	-3.2630
25	S	A	0.0000
26	L	A	0.0000
27	R	A	-2.9266
28	S	A	-1.1150
29	Y	A	-0.3033
30	Y	A	-0.1966
31	A	A	0.0000
32	S	A	0.1567
33	W	A	0.0000
34	Y	A	0.8143
35	Q	A	-0.3014
36	Q	A	-1.0345
37	K	A	-1.7789
38	P	A	-1.3027
39	G	A	-1.3422
40	Q	A	-1.6234
41	A	A	-0.6518
42	P	A	-0.1893
43	V	A	0.8626
44	L	A	0.9142
45	V	A	0.0000
46	I	A	0.0000
47	Y	A	-0.4755
48	G	A	-1.0337
49	K	A	-2.1222
50	K	A	-2.7885
51	N	A	-2.3174
52	R	A	-1.9504
53	P	A	-0.5194
54	P	A	-0.7117
55	G	A	-0.8169
56	I	A	-0.5577
57	P	A	-1.2159
58	D	A	-2.1168
59	R	A	-1.2410
60	F	A	0.0000
61	S	A	-1.5933
62	G	A	-1.4951
63	S	A	-1.1045
64	S	A	-1.2387
65	S	A	-1.2110
66	G	A	-1.9372
67	N	A	-2.7048
68	A	A	-1.6177
69	A	A	0.0000
70	S	A	0.0000
71	L	A	0.0000
72	T	A	-0.9139
73	I	A	0.0000
74	T	A	-1.0871
75	G	A	-0.8313
76	A	A	0.0000
77	Q	A	-0.8884
78	A	A	-0.7741
79	E	A	-2.2789
80	D	A	0.0000
81	E	A	-1.8734
82	A	A	0.0000
83	D	A	-1.4560
84	Y	A	0.0000
85	Y	A	0.3400
86	C	A	0.0000
87	H	A	0.9253
88	S	A	0.0000
89	P	A	1.0499
90	D	A	0.0000
91	I	A	1.6091
92	S	A	0.3299
93	S	A	-0.3225
94	N	A	-0.9088
95	H	A	-0.4484
96	L	A	1.1321
97	G	A	0.7246
98	V	A	0.8067
99	F	A	1.4771
100	G	A	-0.0704
101	G	A	-0.8477
102	G	A	-0.8279
103	T	A	0.0000
104	K	A	-2.2964
105	V	A	0.0000
106	T	A	-0.1359
107	V	A	0.3157
108	L	A	1.6695

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	-0.3093	3.9702
4.5	-0.3597	3.9043
5.0	-0.4158	3.824
5.5	-0.4661	3.7463
6.0	-0.5001	3.6851
6.5	-0.5123	3.6475
7.0	-0.5072	3.6303
7.5	-0.4943	3.624
8.0	-0.4781	3.622
8.5	-0.4573	3.6213
9.0	-0.4289	3.621