Project name: antibody

Chain sequence(s)	A: PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
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 partially or entirely disordered. Average 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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63386dfcb633998/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)

• Minimal score value: -3.0145
• Maximal score value: 1.9918
• Average score: -0.6079
• Total score value: -60.1798

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	-0.5537
2	Q	A	-0.7712
3	I	A	0.5313
4	T	A	0.4679
5	L	A	1.2878
6	W	A	1.0324
7	Q	A	-0.7958
8	R	A	-1.4413
9	P	A	-0.0404
10	L	A	-0.0242
11	V	A	-0.0640
12	T	A	-0.5985
13	I	A	0.0000
14	K	A	-1.5473
15	I	A	0.0000
16	G	A	-0.9354
17	G	A	-0.9588
18	Q	A	-0.6421
19	L	A	0.0265
20	K	A	-1.1772
21	E	A	-1.5234
22	A	A	0.0000
23	L	A	0.0000
24	L	A	-0.3484
25	D	A	-1.2495
26	T	A	-1.0783
27	G	A	-1.4647
28	A	A	-1.9556
29	D	A	-2.9262
30	D	A	-1.9455
31	T	A	0.0000
32	V	A	0.0000
33	L	A	0.0000
34	E	A	-2.1503
35	E	A	-2.7706
36	M	A	-1.8043
37	N	A	-1.9057
38	L	A	-1.2812
39	P	A	-1.0519
40	G	A	-1.6359
41	R	A	-2.5433
42	W	A	-2.1128
43	K	A	-2.3942
44	P	A	-1.9481
45	K	A	-1.7434
46	M	A	0.1426
47	I	A	0.5406
48	G	A	0.7135
49	G	A	0.6346
50	I	A	1.6709
51	G	A	0.6569
52	G	A	1.0787
53	F	A	1.9918
54	I	A	0.6308
55	K	A	-1.2377
56	V	A	0.0000
57	R	A	-2.6125
58	Q	A	-2.0880
59	Y	A	0.0000
60	D	A	-1.8343
61	Q	A	-0.8820
62	I	A	0.1916
63	L	A	0.5305
64	I	A	0.0000
65	E	A	-1.4220
66	I	A	0.0000
67	C	A	-0.7071
68	G	A	-1.3080
69	H	A	-1.9290
70	K	A	-2.0337
71	A	A	0.0000
72	I	A	0.8212
73	G	A	-0.0324
74	T	A	-0.5671
75	V	A	0.0000
76	L	A	0.0000
77	V	A	0.0000
78	G	A	-1.7237
79	P	A	-1.2918
80	T	A	0.0000
81	P	A	-0.3391
82	V	A	-0.1123
83	N	A	-0.8195
84	I	A	-0.5838
85	I	A	0.0000
86	G	A	0.0000
87	R	A	-3.0145
88	N	A	-2.0179
89	L	A	0.0000
90	L	A	0.0000
91	T	A	-1.2435
92	Q	A	-1.5912
93	I	A	-1.2379
94	G	A	-0.6258
95	C	A	-0.1711
96	T	A	0.3518
97	L	A	1.3591
98	N	A	0.3089
99	F	A	1.6599

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.1377	4.7414
4.5	-0.1821	4.7424
5.0	-0.2384	4.7455
5.5	-0.2936	4.7545
6.0	-0.3335	4.7785
6.5	-0.3476	4.8298
7.0	-0.3345	4.9109
7.5	-0.303	5.0109
8.0	-0.262	5.1192
8.5	-0.2152	5.2302
9.0	-0.1637	5.3416