Project name: 8fd2e4bd0238ec0

Chain sequence(s)	A: SYELTQPPSVSVSPGETASITCSGDKLGDKYVSWYQQKPGQSPVVVIYQDANRPSWIPERFSGSNSGNTATLTISGTQAMDEADYYCQAWDRNTLIFGGGTKLTVL
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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8fd2e4bd0238ec0/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)

• Minimal score value: -3.8366
• Maximal score value: 1.5845
• Average score: -0.6252
• Total score value: -66.2757

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	-0.5049
2	Y	A	-0.7697
3	E	A	-1.8116
4	L	A	0.0000
5	T	A	-0.7524
6	Q	A	0.0000
7	P	A	-0.4592
8	P	A	-0.7145
9	S	A	-0.6892
10	V	A	-0.3882
11	S	A	-0.0339
12	V	A	0.0000
13	S	A	-0.4502
14	P	A	-0.9368
15	G	A	-1.7130
16	E	A	-2.3035
17	T	A	-1.3392
18	A	A	0.0000
19	S	A	-0.4547
20	I	A	0.0000
21	T	A	-0.1583
22	C	A	0.0000
23	S	A	-1.5590
24	G	A	-2.3697
25	D	A	-3.6356
26	K	A	-3.8366
27	L	A	0.0000
28	G	A	-2.7296
29	D	A	-2.9577
30	K	A	-1.7899
31	Y	A	-0.0833
32	V	A	0.0000
33	S	A	0.0000
34	W	A	0.0000
35	Y	A	0.4187
36	Q	A	-0.4383
37	Q	A	-1.1267
38	K	A	-1.2638
39	P	A	-1.3228
40	G	A	-1.3801
41	Q	A	-1.7742
42	S	A	-0.9858
43	P	A	-0.5023
44	V	A	0.4470
45	V	A	0.7473
46	V	A	0.0000
47	I	A	0.0000
48	Y	A	0.0364
49	Q	A	-0.5127
50	D	A	-0.7605
51	A	A	-0.7327
52	N	A	-1.1613
53	R	A	-1.1555
54	P	A	0.0000
55	S	A	-0.1853
56	W	A	0.7139
57	I	A	0.0000
58	P	A	-0.9537
59	E	A	-2.0444
60	R	A	-1.3274
61	F	A	0.0000
62	S	A	-0.9391
63	G	A	-0.6282
64	S	A	-0.6622
65	N	A	-1.1899
66	S	A	-1.6372
67	G	A	-2.4415
68	N	A	-3.1350
69	T	A	-1.6070
70	A	A	0.0000
71	T	A	-0.3467
72	L	A	0.0000
73	T	A	-0.3247
74	I	A	0.0000
75	S	A	-1.3246
76	G	A	-1.3530
77	T	A	0.0000
78	Q	A	-0.7000
79	A	A	0.2291
80	M	A	0.6442
81	D	A	0.0000
82	E	A	-0.5401
83	A	A	0.0000
84	D	A	-1.3150
85	Y	A	0.0000
86	Y	A	0.2579
87	C	A	0.0000
88	Q	A	0.0000
89	A	A	0.0000
90	W	A	0.3445
91	D	A	-1.2939
92	R	A	-2.3021
93	N	A	-1.9070
94	T	A	-0.1495
95	L	A	1.5845
96	I	A	1.4443
97	F	A	1.5819
98	G	A	0.1223
99	G	A	-0.4701
100	G	A	-0.4377
101	T	A	0.0000
102	K	A	-1.2474
103	L	A	0.0000
104	T	A	-0.1008
105	V	A	0.0000
106	L	A	1.2732

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	-0.1303	3.8779
4.5	-0.1804	3.8307
5.0	-0.2417	3.7645
5.5	-0.3049	3.6903
6.0	-0.3609	3.6196
6.5	-0.4034	3.5641
7.0	-0.4306	3.5313
7.5	-0.4462	3.5168
8.0	-0.4541	3.5116
8.5	-0.4552	3.5098
9.0	-0.4495	3.5092