Project name: PDBePISA

Chain sequence(s)	A: NEVEQSPQNLTAQEGEFITINCVLRDSSCPLPSASTYWFQTHPGATKKESLSNGGRLIETINIQEKHSSLHITASHPRDSATYHCKAYPGGYCDGIYYYEGAGTRLTV
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/60bf2e91ca3ad1e/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)

• Minimal score value: -3.869
• Maximal score value: 2.0619
• Average score: -0.8611
• Total score value: -93.0033

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
2	N	A	-3.3502
3	E	A	-3.6619
4	V	A	0.0000
5	E	A	-2.5567
6	Q	A	-1.5188
7	S	A	-1.3531
8	P	A	-1.5824
9	Q	A	-2.4394
10	N	A	-2.4412
11	L	A	-1.0784
12	T	A	-0.9083
13	A	A	0.0000
14	Q	A	-2.2780
15	E	A	-2.9920
16	G	A	-1.8286
17	E	A	-1.3528
18	F	A	0.7788
19	I	A	0.0000
20	T	A	0.1714
21	I	A	0.0000
22	N	A	-0.6629
23	C	A	0.0000
24	V	A	-1.6346
25	L	A	0.0000
26	R	A	-3.8690
27	D	A	-3.4086
28	S	A	-2.5100
29	S	A	-1.3278
30	C	A	0.0000
31	P	A	-0.7250
32	L	A	0.0000
33	P	A	-0.2898
34	S	A	-0.0664
35	A	A	0.2274
36	S	A	0.0000
37	T	A	0.0000
38	Y	A	0.8334
39	W	A	0.0000
40	F	A	-0.8131
41	Q	A	-1.6390
42	T	A	-2.0135
43	H	A	-2.0052
44	P	A	-1.1893
45	G	A	-0.9310
46	A	A	-1.3260
47	T	A	-1.5752
48	K	A	-2.8286
49	K	A	-2.7354
50	E	A	-2.7490
51	S	A	-1.2478
52	L	A	-0.4814
53	S	A	-0.8616
54	N	A	-1.3821
55	G	A	-1.1488
56	G	A	-1.0467
57	R	A	-0.8429
58	L	A	-0.5650
59	I	A	-0.3196
60	E	A	-0.2709
61	T	A	-0.0713
62	I	A	-0.1113
63	N	A	-1.0032
64	I	A	-0.8273
65	Q	A	-2.0066
66	E	A	-2.6246
67	K	A	-1.6841
68	H	A	-1.3053
69	S	A	0.0000
70	S	A	0.0000
71	L	A	0.0000
72	H	A	0.1308
73	I	A	0.0000
74	T	A	0.2057
75	A	A	-0.7906
76	S	A	0.0000
77	H	A	-2.2356
78	P	A	-1.7656
79	R	A	-2.3017
80	D	A	0.0000
81	S	A	-1.1409
82	A	A	0.0000
83	T	A	-1.4627
84	Y	A	0.0000
85	H	A	-0.8554
86	C	A	0.0000
87	K	A	0.0399
88	A	A	0.0000
89	Y	A	1.1437
90	P	A	0.0000
91	G	A	0.0552
92	G	A	0.3476
93	Y	A	1.3418
94	C	A	0.0206
95	D	A	-1.3659
96	G	A	-0.2182
97	I	A	0.9567
98	Y	A	2.0619
99	Y	A	1.3037
100	Y	A	-0.4545
101	E	A	-1.2118
102	G	A	0.0000
103	A	A	-1.1283
104	G	A	-1.3531
105	T	A	0.0000
106	R	A	-2.7292
107	L	A	0.0000
108	T	A	-1.0947
109	V	A	-1.0720

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	-0.5851	3.5943
4.5	-0.6552	3.4794
5.0	-0.7448	3.3177
5.5	-0.8387	3.1358
6.0	-0.9207	2.9601
6.5	-0.9769	2.8192
7.0	-1.0026	2.7342
7.5	-1.0065	2.6962
8.0	-0.999	2.6823
8.5	-0.985	2.6777
9.0	-0.9654	2.6763