Project name: 507392910c83e32

Chain sequence(s)	A: EIVLTQSPGTLSLSPGERATLSCRASQSVSSSYLAWYQHKPGQAPRLLIFGASNRALDIPDRLSGSGSGTDFTLTISRLEPEDFAVYYCQQYGAAPFTFGGGTRVEI
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/507392910c83e32/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)

• Minimal score value: -3.4957
• Maximal score value: 2.1382
• Average score: -0.5649
• Total score value: -60.4414

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	E	A	-1.2712
2	I	A	0.0000
3	V	A	1.1084
4	L	A	0.0000
5	T	A	-0.4771
6	Q	A	0.0000
7	S	A	-0.9635
8	P	A	-0.7775
9	G	A	-1.1092
10	T	A	-1.1376
11	L	A	-0.3514
12	S	A	-0.0725
13	L	A	-0.1554
14	S	A	-0.7274
15	P	A	-1.4821
16	G	A	-2.4558
17	E	A	-3.1134
18	R	A	-3.3145
19	A	A	0.0000
20	T	A	-0.5294
21	L	A	0.0000
22	S	A	-0.9184
23	C	A	0.0000
24	R	A	-2.3373
25	A	A	0.0000
26	S	A	-1.0049
27	Q	A	-1.5752
28	S	A	-1.2923
29	V	A	0.0000
30	S	A	-0.3322
31	S	A	-0.2984
32	S	A	0.0708
33	Y	A	0.7612
34	L	A	0.0000
35	A	A	0.0000
36	W	A	0.0000
37	Y	A	0.2451
38	Q	A	0.0000
39	H	A	-1.2593
40	K	A	-1.7393
41	P	A	-1.1364
42	G	A	-1.3816
43	Q	A	-1.9456
44	A	A	-1.1746
45	P	A	-1.0987
46	R	A	-1.1437
47	L	A	0.2593
48	L	A	0.0000
49	I	A	0.0000
50	F	A	0.2758
51	G	A	-0.1331
52	A	A	0.0000
53	S	A	-1.0633
54	N	A	-1.5123
55	R	A	-1.9112
56	A	A	-0.4515
57	L	A	0.2999
58	D	A	-1.4924
59	I	A	0.0000
60	P	A	-1.4929
61	D	A	-2.6086
62	R	A	-1.9401
63	L	A	0.0000
64	S	A	-1.0556
65	G	A	0.0000
66	S	A	-0.7114
67	G	A	-1.1044
68	S	A	-1.0229
69	G	A	-1.2254
70	T	A	-1.7746
71	D	A	-2.2277
72	F	A	0.0000
73	T	A	-0.7845
74	L	A	0.0000
75	T	A	-0.7636
76	I	A	0.0000
77	S	A	-2.4380
78	R	A	-3.4957
79	L	A	0.0000
80	E	A	-1.8128
81	P	A	-1.0301
82	E	A	-1.7696
83	D	A	0.0000
84	F	A	-0.5902
85	A	A	0.0000
86	V	A	-0.9211
87	Y	A	0.0000
88	Y	A	0.2043
89	C	A	0.0000
90	Q	A	1.3304
91	Q	A	0.0000
92	Y	A	1.2206
93	G	A	0.3606
94	A	A	0.2169
95	A	A	0.2873
96	P	A	0.7514
97	F	A	2.1382
98	T	A	1.6234
99	F	A	1.9770
100	G	A	0.0000
101	G	A	-0.2316
102	G	A	-0.5305
103	T	A	0.0000
104	R	A	-2.1472
105	V	A	0.0000
106	E	A	-0.2754
107	I	A	1.5216

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	-0.343	5.7631
4.5	-0.3912	5.7275
5.0	-0.4509	5.6744
5.5	-0.5139	5.6127
6.0	-0.5724	5.5521
6.5	-0.6212	5.5023
7.0	-0.6585	5.4709
7.5	-0.6869	5.4563
8.0	-0.7096	5.4508
8.5	-0.7267	5.4489
9.0	-0.7374	5.448