Project name: 7c43ece913a6921

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAASGSFSSYAMAWFRQAPGKGRELVAAIDPGGNTVYGSSAKRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAGTSGRPGDESAYDYWGQGTQVTVSS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7c43ece913a6921/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.8353
• Maximal score value: 1.2409
• Average score: -0.8573
• Total score value: -102.8817

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	-2.3772
2	V	A	0.0000
3	Q	A	-1.3539
4	L	A	0.0000
5	V	A	1.2409
6	E	A	0.0000
7	S	A	-0.4956
8	G	A	-0.9615
9	G	A	-0.8073
10	G	A	0.0590
11	L	A	0.8796
12	V	A	0.0000
13	Q	A	-1.4653
14	P	A	-1.7025
15	G	A	-1.4688
16	G	A	-0.9884
17	S	A	-1.2797
18	L	A	-0.9002
19	R	A	-2.0800
20	L	A	0.0000
21	S	A	-0.3044
22	C	A	0.0000
23	A	A	-0.0798
24	A	A	0.0000
25	S	A	-1.1219
26	G	A	-1.3529
27	S	A	-1.1248
28	F	A	0.0000
29	S	A	-0.9934
30	S	A	-0.5776
31	Y	A	-0.5358
32	A	A	0.0000
33	M	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	F	A	0.0000
37	R	A	-1.1320
38	Q	A	-1.7292
39	A	A	-1.6887
40	P	A	-1.1427
41	G	A	-1.6536
42	K	A	-2.6565
43	G	A	-2.1414
44	R	A	-2.0447
45	E	A	-2.0266
46	L	A	-0.8324
47	V	A	0.0000
48	A	A	0.0000
49	A	A	0.0000
50	I	A	0.0000
51	D	A	-1.4263
52	P	A	-1.1634
53	G	A	-1.2350
54	G	A	-1.4738
55	N	A	-1.5580
56	T	A	-0.3773
57	V	A	0.7362
58	Y	A	0.4753
59	G	A	-0.2139
60	S	A	-0.6021
61	S	A	0.0000
62	A	A	-0.7432
63	K	A	-1.9817
64	R	A	-1.5664
65	F	A	0.0000
66	T	A	-0.6469
67	I	A	0.0000
68	S	A	-0.6249
69	R	A	-1.1708
70	D	A	-1.7177
71	N	A	-2.0388
72	A	A	-1.6227
73	K	A	-2.5476
74	R	A	-2.3618
75	M	A	-1.1125
76	V	A	0.0000
77	Y	A	-0.5053
78	L	A	0.0000
79	Q	A	-1.2634
80	M	A	0.0000
81	N	A	-1.6082
82	S	A	-1.4567
83	L	A	0.0000
84	R	A	-2.6166
85	A	A	-1.9054
86	E	A	-2.3397
87	D	A	0.0000
88	T	A	-0.9807
89	A	A	0.0000
90	V	A	-0.5862
91	Y	A	0.0000
92	Y	A	-0.2495
93	C	A	0.0000
94	A	A	0.0000
95	A	A	0.0000
96	G	A	0.0000
97	T	A	-0.8942
98	S	A	-1.3388
99	G	A	-1.6717
100	R	A	-2.8353
101	P	A	-1.6819
102	G	A	-1.8197
103	D	A	-2.6832
104	E	A	-2.4882
105	S	A	-1.7340
106	A	A	-1.9319
107	Y	A	0.0000
108	D	A	-1.9999
109	Y	A	-1.0744
110	W	A	-0.2868
111	G	A	-0.1192
112	Q	A	-0.8556
113	G	A	-0.5486
114	T	A	-0.7170
115	Q	A	-1.0624
116	V	A	0.0000
117	T	A	-0.4286
118	V	A	0.0000
119	S	A	-0.8625
120	S	A	-0.5235

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	-0.8563	1.404
4.5	-0.8927	1.404
5.0	-0.9381	1.404
5.5	-0.9843	1.404
6.0	-1.0223	1.404
6.5	-1.0445	1.404
7.0	-1.0504	1.404
7.5	-1.0451	1.404
8.0	-1.0338	1.404
8.5	-1.0179	1.404
9.0	-0.9975	1.4818