Project name: 62c756e9ecf5be9

Chain sequence(s)	A: SVLTQPPSVSGAPGQRVTISCTGSSSNIGANYDVHWYQQVPGTAPKVLIYENTYRPSGVPERFSGSKSDTSASLAVTGLQAEDEADYYCQSYDSSLSGVVFGGGTKLTVL
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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62c756e9ecf5be9/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -2.6711
• Maximal score value: 2.5231
• Average score: -0.426
• Total score value: -46.8628

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	0.7658
2	V	A	1.8439
3	L	A	0.0000
4	T	A	0.2876
5	Q	A	-0.2577
6	P	A	-0.6569
7	P	A	-0.9380
8	S	A	-0.9991
9	V	A	-0.4532
10	S	A	-0.4416
11	G	A	0.0000
12	A	A	-0.3782
13	P	A	-0.9621
14	G	A	-1.7495
15	Q	A	-2.5210
16	R	A	-2.6711
17	V	A	0.0000
18	T	A	-0.6115
19	I	A	0.0000
20	S	A	-0.2680
21	C	A	0.0000
22	T	A	-0.2876
23	G	A	-0.1134
24	S	A	-0.2916
25	S	A	-0.8316
26	S	A	-0.2599
27	N	A	0.0000
28	I	A	0.0000
29	G	A	-1.4375
30	A	A	-1.0384
31	N	A	-1.7549
32	Y	A	-0.9729
33	D	A	-1.5990
34	V	A	0.0000
35	H	A	-0.1581
36	W	A	0.0000
37	Y	A	0.1533
38	Q	A	0.0000
39	Q	A	-0.6549
40	V	A	-0.4389
41	P	A	-0.3458
42	G	A	-0.4487
43	T	A	-0.3843
44	A	A	-0.3963
45	P	A	-0.7394
46	K	A	-1.0705
47	V	A	-0.0705
48	L	A	0.0000
49	I	A	0.0000
50	Y	A	-0.2332
51	E	A	-1.5771
52	N	A	-1.2046
53	T	A	-0.4363
54	Y	A	0.2986
55	R	A	-0.8391
56	P	A	-0.3704
57	S	A	-0.5337
58	G	A	-0.8959
59	V	A	-0.8330
60	P	A	-1.2986
61	E	A	-2.2087
62	R	A	-1.5390
63	F	A	0.0000
64	S	A	-0.6310
65	G	A	-0.4455
66	S	A	-0.7311
67	K	A	-1.5990
68	S	A	-1.5670
69	D	A	-2.3535
70	T	A	-1.4298
71	S	A	-0.9630
72	A	A	0.0000
73	S	A	-0.4142
74	L	A	0.0000
75	A	A	-0.5688
76	V	A	0.0000
77	T	A	-1.8040
78	G	A	-1.7507
79	L	A	0.0000
80	Q	A	-1.6592
81	A	A	-1.3262
82	E	A	-2.2777
83	D	A	0.0000
84	E	A	-1.9708
85	A	A	0.0000
86	D	A	-1.0961
87	Y	A	0.0000
88	Y	A	0.0118
89	C	A	0.0000
90	Q	A	0.0000
91	S	A	0.0000
92	Y	A	1.3477
93	D	A	0.0000
94	S	A	0.4370
95	S	A	0.3434
96	L	A	1.5839
97	S	A	0.8239
98	G	A	1.3313
99	V	A	2.5231
100	V	A	2.3303
101	F	A	2.1530
102	G	A	0.0000
103	G	A	-0.1132
104	G	A	-0.5799
105	T	A	0.0000
106	K	A	-2.0846
107	L	A	0.0000
108	T	A	-0.6875
109	V	A	-0.2274
110	L	A	1.3545

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	-0.2291	3.7005
4.5	-0.2741	3.7032
5.0	-0.3302	3.7073
5.5	-0.3887	3.7114
6.0	-0.4397	3.7139
6.5	-0.4732	3.7151
7.0	-0.4858	3.7155
7.5	-0.4831	3.7156
8.0	-0.4718	3.7156
8.5	-0.4546	3.7156
9.0	-0.4317	3.7154