Project name: 86910377e2602a8

Chain sequence(s)	A: AALTGATVQAIATELATAFKGSSHNLADGSSTITLGYAETNAAFQAVAAKHGVTAAQASDAFVLAFNAFAAEQQAQGKTEVTMDDFLAWLPTKDAAFWDAIAAQVNAAAA
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]                                                (00:00:00)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86910377e2602a8/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)

• Minimal score value: -2.7362
• Maximal score value: 1.5921
• Average score: -0.738
• Total score value: -81.1787

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	A	A	0.0175
2	A	A	0.0376
3	L	A	0.0000
4	T	A	-0.5642
5	G	A	-1.0297
6	A	A	-0.4442
7	T	A	-0.4363
8	V	A	0.0000
9	Q	A	-0.7835
10	A	A	-0.3750
11	I	A	0.0000
12	A	A	0.0000
13	T	A	-0.3291
14	E	A	-0.6173
15	L	A	0.0000
16	A	A	0.0000
17	T	A	-1.0971
18	A	A	-0.8421
19	F	A	0.0000
20	K	A	-2.1915
21	G	A	-1.2998
22	S	A	0.0000
23	S	A	-0.8452
24	H	A	0.0000
25	N	A	-2.0066
26	L	A	-1.6164
27	A	A	-1.6215
28	D	A	-2.1354
29	G	A	-1.5127
30	S	A	-0.8916
31	S	A	-0.3747
32	T	A	0.6619
33	I	A	1.5921
34	T	A	0.3273
35	L	A	0.0874
36	G	A	0.0162
37	Y	A	0.3483
38	A	A	-0.6111
39	E	A	-1.8234
40	T	A	-1.0289
41	N	A	-1.4906
42	A	A	-1.2173
43	A	A	-0.8822
44	F	A	-0.9415
45	Q	A	-1.6862
46	A	A	-1.1301
47	V	A	0.0000
48	A	A	0.0000
49	A	A	-1.2257
50	K	A	-2.0479
51	H	A	-1.2213
52	G	A	-0.9543
53	V	A	-0.5240
54	T	A	-0.3753
55	A	A	-0.6224
56	A	A	-0.3653
57	Q	A	-0.2881
58	A	A	0.0000
59	S	A	-0.2342
60	D	A	-0.4198
61	A	A	0.0000
62	F	A	0.0000
63	V	A	1.0668
64	L	A	0.3645
65	A	A	0.0000
66	F	A	0.1493
67	N	A	-0.6656
68	A	A	-0.4052
69	F	A	0.0000
70	A	A	-1.2632
71	A	A	-1.1678
72	E	A	-1.5314
73	Q	A	-2.1532
74	Q	A	-2.2341
75	A	A	-1.5597
76	Q	A	-2.2319
77	G	A	-2.2350
78	K	A	-2.7362
79	T	A	-2.3712
80	E	A	-2.5844
81	V	A	0.0000
82	T	A	-1.7131
83	M	A	0.0000
84	D	A	-2.5572
85	D	A	-1.8359
86	F	A	0.0000
87	L	A	-0.9392
88	A	A	-0.6018
89	W	A	0.0000
90	L	A	0.0000
91	P	A	-0.7198
92	T	A	-0.7398
93	K	A	-1.3197
94	D	A	-2.1383
95	A	A	-1.3219
96	A	A	-1.0244
97	F	A	-0.9320
98	W	A	0.0000
99	D	A	-2.0652
100	A	A	-0.9556
101	I	A	0.0000
102	A	A	0.0000
103	A	A	-0.9135
104	Q	A	-1.2330
105	V	A	0.0000
106	N	A	-0.6171
107	A	A	-0.3368
108	A	A	-0.3632
109	A	A	-0.2281
110	A	A	-0.0496

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	0.095	2.3137
4.5	0.0167	2.3147
5.0	-0.0737	2.3176
5.5	-0.1656	2.3259
6.0	-0.2486	2.3464
6.5	-0.3129	2.3849
7.0	-0.3555	2.4386
7.5	-0.3819	2.5004
8.0	-0.3968	2.5652
8.5	-0.3994	2.631
9.0	-0.387	2.6966