Project name: 1ww

Chain sequence(s)	A: ANSSSYTELEGMLNDVNTTLDKISSDISDMEANGASASDLSNVSDMLDIEESFLNKLSSLLDEMYSNESINSSQYSDLSSKISSLKSKISSLKSRLAALK
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 partially or entirely disordered. Average 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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e2c630259f405df/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)

• Minimal score value: -3.2515
• Maximal score value: 0.6212
• Average score: -1.3119
• Total score value: -131.1941

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	-0.6162
2	N	A	-1.7160
3	S	A	-1.2742
4	S	A	-1.1618
5	S	A	-1.1424
6	Y	A	0.0000
7	T	A	-1.6084
8	E	A	-2.3075
9	L	A	0.0000
10	E	A	-1.9017
11	G	A	-1.7160
12	M	A	-1.2190
13	L	A	0.0000
14	N	A	-1.9582
15	D	A	-2.3885
16	V	A	0.0000
17	N	A	-1.8889
18	T	A	-1.9365
19	T	A	-1.7958
20	L	A	0.0000
21	D	A	-2.8916
22	K	A	-2.9263
23	I	A	0.0000
24	S	A	-2.1556
25	S	A	-2.5045
26	D	A	-3.0340
27	I	A	0.0000
28	S	A	-2.4591
29	D	A	-3.2515
30	M	A	0.0000
31	E	A	-2.6472
32	A	A	-2.1386
33	N	A	-2.3869
34	G	A	-1.8782
35	A	A	-1.5726
36	S	A	-0.8226
37	A	A	-0.7627
38	S	A	-1.0271
39	D	A	-1.8301
40	L	A	-1.4670
41	S	A	-1.7381
42	N	A	-2.4258
43	V	A	0.0000
44	S	A	-1.7765
45	D	A	-2.4390
46	M	A	-1.0448
47	L	A	0.0000
48	D	A	-1.7984
49	I	A	0.6212
50	E	A	-0.6164
51	E	A	-1.2295
52	S	A	-0.5463
53	F	A	0.0130
54	L	A	0.0000
55	N	A	-1.4629
56	K	A	-1.8874
57	L	A	0.0000
58	S	A	-1.2937
59	S	A	-1.5469
60	L	A	-1.0750
61	L	A	0.0000
62	D	A	-2.6070
63	E	A	-2.8785
64	M	A	-2.0460
65	Y	A	-1.9404
66	S	A	-2.2779
67	N	A	-2.9508
68	E	A	-3.1099
69	S	A	-1.9202
70	I	A	0.0000
71	N	A	-2.0974
72	S	A	-1.3528
73	S	A	-1.2147
74	Q	A	-1.5078
75	Y	A	-1.3166
76	S	A	-1.3285
77	D	A	-2.1768
78	L	A	0.0000
79	S	A	-1.1834
80	S	A	-1.2797
81	K	A	-1.5195
82	I	A	0.0000
83	S	A	-0.9666
84	S	A	-1.0010
85	L	A	0.0000
86	K	A	-1.6584
87	S	A	-1.1982
88	K	A	-1.3089
89	I	A	0.0000
90	S	A	-1.2172
91	S	A	-1.0200
92	L	A	0.0000
93	K	A	-1.4886
94	S	A	-0.9173
95	R	A	-1.2110
96	L	A	0.0000
97	A	A	-0.8163
98	A	A	-0.7240
99	L	A	-0.8433
100	K	A	-1.4822

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	-1.1836	2.9573
4.5	-1.324	2.6469
5.0	-1.4937	2.284
5.5	-1.6697	1.8971
6.0	-1.8294	1.5051
6.5	-1.9567	1.122
7.0	-2.0483	0.7588
7.5	-2.1121	0.4556
8.0	-2.1562	0.5637
8.5	-2.1804	0.6852
9.0	-2.1766	0.8214