Project name: 6c4f20a6ddb8c7e

Chain sequence(s)	A: EIMMAQSPATLSVSPGERATLSCRASQSVSNTLAWYQQRPGQAPRLLIYDASTRATGIPARLSGSGSGTEFTLTISSLQSEDFAVYYCQQSNKWPRTFSGGTKVEIK
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6c4f20a6ddb8c7e/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)

• Minimal score value: -2.861
• Maximal score value: 1.492
• Average score: -0.6941
• Total score value: -74.2634

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	E	A	-2.0417
2	I	A	0.0000
3	M	A	0.1870
4	M	A	0.0000
5	A	A	-0.4961
6	Q	A	-0.7589
7	S	A	-0.7643
8	P	A	-0.4347
9	A	A	-0.4114
10	T	A	-0.5096
11	L	A	-0.1866
12	S	A	-0.3372
13	V	A	0.0000
14	S	A	-1.1357
15	P	A	-1.4767
16	G	A	-1.9839
17	E	A	-2.7282
18	R	A	-2.8610
19	A	A	0.0000
20	T	A	-0.5283
21	L	A	0.0000
22	S	A	-0.9865
23	C	A	0.0000
24	R	A	-2.6269
25	A	A	0.0000
26	S	A	-1.1750
27	Q	A	-1.5769
28	S	A	-1.3889
29	V	A	0.0000
30	S	A	-1.1452
31	N	A	-1.3583
32	T	A	-1.0591
33	L	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	Y	A	0.3344
37	Q	A	0.0000
38	Q	A	-1.3447
39	R	A	-1.8252
40	P	A	-1.2342
41	G	A	-1.4596
42	Q	A	-2.0592
43	A	A	-1.2747
44	P	A	-1.1725
45	R	A	-1.2528
46	L	A	-0.0298
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	-0.1863
50	D	A	-1.3527
51	A	A	0.0000
52	S	A	-0.8815
53	T	A	-0.7846
54	R	A	-1.0549
55	A	A	-0.6038
56	T	A	-0.4287
57	G	A	-0.5701
58	I	A	-0.4304
59	P	A	-0.3632
60	A	A	-0.3454
61	R	A	-0.6631
62	L	A	0.0000
63	S	A	-0.4740
64	G	A	0.0000
65	S	A	-0.8432
66	G	A	-1.4012
67	S	A	-1.5006
68	G	A	-1.4020
69	T	A	-2.0206
70	E	A	-2.7609
71	F	A	0.0000
72	T	A	-0.8730
73	L	A	0.0000
74	T	A	-0.5563
75	I	A	0.0000
76	S	A	-1.4586
77	S	A	-1.7904
78	L	A	0.0000
79	Q	A	-1.7713
80	S	A	-0.7742
81	E	A	-1.0427
82	D	A	0.0000
83	F	A	-0.2495
84	A	A	0.0000
85	V	A	-0.3788
86	Y	A	0.0000
87	Y	A	0.4463
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	S	A	-1.1442
92	N	A	-1.4685
93	K	A	-2.1065
94	W	A	-0.7613
95	P	A	-1.0237
96	R	A	-1.7277
97	T	A	-0.3066
98	F	A	1.4920
99	S	A	0.0000
100	G	A	-0.1368
101	G	A	-0.1064
102	T	A	0.0000
103	K	A	-1.0571
104	V	A	0.0000
105	E	A	-0.1618
106	I	A	0.7628
107	K	A	-0.8995

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	-0.6742	3.3431
4.5	-0.7089	3.3431
5.0	-0.7527	3.3431
5.5	-0.7974	3.3431
6.0	-0.8333	3.3431
6.5	-0.8504	3.3431
7.0	-0.8455	3.3431
7.5	-0.8248	3.3431
8.0	-0.7962	3.3431
8.5	-0.7634	3.3431
9.0	-0.7274	3.343