Project name: 11111

Chain sequence(s)	A: PHSVSESPGKTVTISCTGSSGNIARFSVQWYQQRPGSGPITVIYENSQRPSGVPDRFSGSIDTSSNSASLTISGLKIEDEGDYYCQSYDLNNYWVFGGGTKLTV
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a44ac0ad135a2af/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)

• Minimal score value: -2.2557
• Maximal score value: 2.5362
• Average score: -0.4914
• Total score value: -51.106

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	P	A	-0.9934
2	H	A	-1.6037
3	S	A	-1.1974
4	V	A	-0.5393
5	S	A	-0.5698
6	E	A	-1.2308
7	S	A	-0.8820
8	P	A	-1.0304
9	G	A	-1.5018
10	K	A	-2.2557
11	T	A	-1.3592
12	V	A	0.0000
13	T	A	-0.1705
14	I	A	0.0000
15	S	A	-0.2891
16	C	A	0.0855
17	T	A	-0.3728
18	G	A	-0.1086
19	S	A	-0.4637
20	S	A	-0.4310
21	G	A	-0.6190
22	N	A	0.0000
23	I	A	0.0000
24	A	A	-1.1318
25	R	A	-1.5444
26	F	A	-0.7772
27	S	A	-0.7873
28	V	A	0.0000
29	Q	A	-0.4507
30	W	A	0.0000
31	Y	A	0.4860
32	Q	A	0.0000
33	Q	A	-1.3095
34	R	A	-2.1664
35	P	A	-1.4364
36	G	A	-1.1269
37	S	A	-1.0046
38	G	A	-0.7992
39	P	A	-0.3265
40	I	A	0.8560
41	T	A	0.5371
42	V	A	0.0000
43	I	A	0.0000
44	Y	A	-1.2089
45	E	A	-2.0367
46	N	A	-1.3173
47	S	A	-1.4060
48	Q	A	-1.9481
49	R	A	-1.9267
50	P	A	-0.6134
51	S	A	-0.7053
52	G	A	-0.8427
53	V	A	-0.7638
54	P	A	-1.2933
55	D	A	-2.1958
56	R	A	-1.4341
57	F	A	0.0000
58	S	A	-1.0670
59	G	A	0.0000
60	S	A	-0.6262
61	I	A	-0.3555
62	D	A	-1.0972
63	T	A	-1.0160
64	S	A	-0.6728
65	S	A	-0.6698
66	N	A	-0.9309
67	S	A	-0.5467
68	A	A	0.0000
69	S	A	-0.2794
70	L	A	0.0000
71	T	A	-0.2814
72	I	A	0.0000
73	S	A	-1.2812
74	G	A	-1.4072
75	L	A	0.0000
76	K	A	-1.1092
77	I	A	0.7074
78	E	A	-1.0534
79	D	A	0.0000
80	E	A	-1.3517
81	G	A	0.0000
82	D	A	-1.5794
83	Y	A	0.0000
84	Y	A	0.2628
85	C	A	0.0000
86	Q	A	0.0000
87	S	A	0.0000
88	Y	A	1.0645
89	D	A	0.5831
90	L	A	0.5912
91	N	A	-0.6211
92	N	A	-0.3358
93	Y	A	1.5518
94	W	A	2.3323
95	V	A	2.2796
96	F	A	2.5362
97	G	A	0.7485
98	G	A	-0.3297
99	G	A	-0.6174
100	T	A	0.0000
101	K	A	-1.9119
102	L	A	0.0000
103	T	A	-0.4010
104	V	A	-0.0149

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	-0.3363	5.5262
4.5	-0.3886	5.5181
5.0	-0.4464	5.5099
5.5	-0.5009	5.5017
6.0	-0.5431	5.4935
6.5	-0.5668	5.4854
7.0	-0.5739	5.4778
7.5	-0.5707	5.4712
8.0	-0.5602	5.4666
8.5	-0.5426	5.4641
9.0	-0.5187	5.4626