Project name: 75d2fe2fb63fa42

Chain sequence(s)	A: SVSGSPGQSVTISCTGTSSDVGGYNYVSWYQQYPGKAPKLMIYDVSKRPSGVPDRFSGSKSGNTASLTISGLQAEDEADYYCCSYAGSYTFRVFGGGTKLTVL
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/75d2fe2fb63fa42/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -2.334
• Maximal score value: 1.8157
• Average score: -0.5269
• Total score value: -54.2679

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	S	A	-0.8511
2	V	A	-0.4654
3	S	A	-0.2299
4	G	A	0.0000
5	S	A	-0.2283
6	P	A	-0.7676
7	G	A	-1.4163
8	Q	A	-1.7684
9	S	A	-1.1573
10	V	A	0.0000
11	T	A	-0.1952
12	I	A	0.0000
13	S	A	-0.2816
14	C	A	-0.1148
15	T	A	-0.5327
16	G	A	-0.3395
17	T	A	-0.6424
18	S	A	-0.6623
19	S	A	-0.5262
20	D	A	-0.2402
21	V	A	0.0000
22	G	A	-0.8452
23	G	A	-0.2424
24	Y	A	0.2051
25	N	A	-0.8909
26	Y	A	-0.0869
27	V	A	0.0000
28	S	A	0.0123
29	W	A	0.0000
30	Y	A	0.1327
31	Q	A	0.0000
32	Q	A	-1.4341
33	Y	A	-1.5358
34	P	A	-1.1368
35	G	A	-1.4054
36	K	A	-2.1856
37	A	A	-1.2802
38	P	A	-1.1897
39	K	A	-1.2468
40	L	A	-0.1573
41	M	A	0.0000
42	I	A	0.0000
43	Y	A	-0.8910
44	D	A	-1.5157
45	V	A	-1.1224
46	S	A	-1.5802
47	K	A	-2.3340
48	R	A	-2.0418
49	P	A	-0.8569
50	S	A	-0.7399
51	G	A	-0.8488
52	V	A	-0.9095
53	P	A	-1.3025
54	D	A	-2.2297
55	R	A	-1.4879
56	F	A	0.0000
57	S	A	-1.0998
58	G	A	0.0000
59	S	A	-0.9649
60	K	A	-1.0897
61	S	A	-0.8669
62	G	A	-1.0594
63	N	A	-1.1170
64	T	A	-0.8154
65	A	A	0.0000
66	S	A	-0.3742
67	L	A	0.0000
68	T	A	-0.3422
69	I	A	0.0000
70	S	A	-1.2800
71	G	A	-1.3927
72	L	A	0.0000
73	Q	A	-1.5156
74	A	A	-1.1773
75	E	A	-2.2129
76	D	A	0.0000
77	E	A	-1.7549
78	A	A	0.0000
79	D	A	-1.3728
80	Y	A	0.0000
81	Y	A	0.0521
82	C	A	0.0000
83	C	A	0.0000
84	S	A	0.0000
85	Y	A	0.9473
86	A	A	0.5011
87	G	A	0.0068
88	S	A	0.3917
89	Y	A	1.2478
90	T	A	0.9312
91	F	A	1.5843
92	R	A	0.0574
93	V	A	0.9683
94	F	A	1.8157
95	G	A	0.6606
96	G	A	-0.2953
97	G	A	-0.6291
98	T	A	-1.1649
99	K	A	-2.0135
100	L	A	0.0000
101	T	A	-0.5523
102	V	A	-0.1397
103	L	A	1.3648

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	-0.4615	3.9543
4.5	-0.4988	3.9543
5.0	-0.5406	3.9543
5.5	-0.5801	3.9543
6.0	-0.6083	3.9543
6.5	-0.6153	3.9543
7.0	-0.5999	3.9543
7.5	-0.5701	3.9543
8.0	-0.5327	3.9543
8.5	-0.4891	3.9542
9.0	-0.4389	3.9541