Project name: asyn_WT_1-103_c0289

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
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)                                                   (00:00:01)
[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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/78e255adb9be0a2/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)

• Minimal score value: -3.7207
• Maximal score value: 2.6353
• Average score: -0.3235
• Total score value: -33.3171

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	M	A	0.8064
2	D	A	0.0041
3	V	A	2.1742
4	F	A	2.5961
5	M	A	1.6451
6	K	A	-0.4340
7	G	A	-0.5118
8	L	A	0.3594
9	S	A	-0.9133
10	K	A	-2.6158
11	A	A	-2.6266
12	K	A	-3.7207
13	E	A	-2.8891
14	G	A	-0.5783
15	V	A	1.7197
16	V	A	1.8030
17	A	A	-0.2444
18	A	A	-0.4245
19	A	A	-0.7764
20	E	A	-2.0905
21	K	A	-3.2725
22	T	A	-3.1202
23	K	A	-3.4892
24	Q	A	-2.1534
25	G	A	-0.9126
26	V	A	0.2447
27	A	A	-0.4415
28	E	A	-1.5470
29	A	A	-0.8935
30	A	A	-1.0500
31	G	A	-1.5811
32	K	A	-2.6108
33	T	A	-1.4605
34	K	A	-1.3655
35	E	A	-1.1337
36	G	A	0.3691
37	V	A	1.9241
38	L	A	2.3807
39	Y	A	2.1582
40	V	A	1.6396
41	G	A	-0.3692
42	S	A	-0.5093
43	K	A	-2.1783
44	T	A	-1.9205
45	K	A	-1.7270
46	E	A	-2.2243
47	G	A	-1.3932
48	V	A	0.8960
49	V	A	1.8494
50	H	A	0.4537
51	G	A	0.4556
52	V	A	1.6652
53	A	A	1.3021
54	T	A	0.7689
55	V	A	1.5413
56	A	A	-0.2689
57	E	A	-2.2472
58	K	A	-2.1673
59	T	A	-2.5991
60	K	A	-2.6511
61	E	A	-2.6197
62	Q	A	-1.4601
63	V	A	0.2789
64	T	A	0.3344
65	N	A	0.6228
66	V	A	1.6954
67	G	A	0.6850
68	G	A	0.7289
69	A	A	1.2720
70	V	A	2.3076
71	V	A	2.6353
72	T	A	1.1459
73	G	A	0.6591
74	V	A	1.5634
75	T	A	0.7258
76	A	A	0.9134
77	V	A	1.6182
78	A	A	0.2304
79	Q	A	-1.0948
80	K	A	-1.0279
81	T	A	-0.4310
82	V	A	0.5245
83	E	A	-1.5343
84	G	A	-1.1286
85	A	A	-0.4260
86	G	A	-0.3526
87	S	A	0.5095
88	I	A	1.8520
89	A	A	0.9803
90	A	A	0.8902
91	A	A	1.1372
92	T	A	0.4571
93	G	A	0.6584
94	F	A	1.9456
95	V	A	1.2057
96	K	A	-1.8385
97	K	A	-2.9376
98	D	A	-3.0732
99	Q	A	-2.4105
100	L	A	-0.4964
101	G	A	-1.2529
102	K	A	-2.3428
103	N	A	-2.1115

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	-0.3803	4.9535
4.5	-0.4518	4.8729
5.0	-0.5378	4.785
5.5	-0.6128	4.7051
6.0	-0.6416	4.649
6.5	-0.5969	4.6247
7.0	-0.4834	4.6241
7.5	-0.3268	4.6357
8.0	-0.1495	4.6554
8.5	0.0371	4.7229
9.0	0.2288	4.9023