Project name: eec37eaa4e2a3d5

Chain sequence(s)	A: ELVMTQSPSSLSASVGDRITITCQASPSSSTYLNWYQQKPGKAPKLLIFAASSLQSGVPSRFSGSGSGTDFTLTISNLQPEDIATYYCQQSYSTPHTFGQGTKVEIK
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                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eec37eaa4e2a3d5/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)

• Minimal score value: -2.4804
• Maximal score value: 1.4051
• Average score: -0.486
• Total score value: -52.0019

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	-1.4059
2	L	A	0.1168
3	V	A	1.2860
4	M	A	0.0000
5	T	A	-0.2982
6	Q	A	0.0000
7	S	A	-0.8116
8	P	A	-0.6793
9	S	A	-0.9598
10	S	A	-1.1207
11	L	A	-0.9368
12	S	A	-1.1414
13	A	A	-0.9779
14	S	A	-0.5406
15	V	A	0.4141
16	G	A	-0.6381
17	D	A	-1.5436
18	R	A	-2.3611
19	I	A	0.0000
20	T	A	-0.5043
21	I	A	0.0000
22	T	A	-0.6895
23	C	A	0.0000
24	Q	A	-1.4471
25	A	A	0.0000
26	S	A	-0.4836
27	P	A	-0.5191
28	S	A	-0.3414
29	S	A	0.0000
30	S	A	0.0026
31	T	A	0.3289
32	Y	A	1.4051
33	L	A	0.0000
34	N	A	0.6957
35	W	A	0.0000
36	Y	A	-0.1249
37	Q	A	0.0000
38	Q	A	-1.5334
39	K	A	-1.8298
40	P	A	-1.2324
41	G	A	-1.5844
42	K	A	-2.4804
43	A	A	-1.5580
44	P	A	-1.5433
45	K	A	-1.9477
46	L	A	-0.3714
47	L	A	0.0000
48	I	A	0.0000
49	F	A	1.0223
50	A	A	0.7285
51	A	A	0.0000
52	S	A	-0.0086
53	S	A	0.2065
54	L	A	0.3679
55	Q	A	-0.3202
56	S	A	-0.4367
57	G	A	-0.5708
58	V	A	-0.4236
59	P	A	-0.4159
60	S	A	-0.5174
61	R	A	-0.9632
62	F	A	0.0000
63	S	A	-0.2510
64	G	A	0.0000
65	S	A	-0.6700
66	G	A	-1.0376
67	S	A	-0.8606
68	G	A	-0.8542
69	T	A	-1.4126
70	D	A	-2.0698
71	F	A	0.0000
72	T	A	-0.7057
73	L	A	0.0000
74	T	A	-0.6521
75	I	A	0.0000
76	S	A	-1.6398
77	N	A	-1.5719
78	L	A	0.0000
79	Q	A	-0.9905
80	P	A	-0.9624
81	E	A	-1.9553
82	D	A	0.0000
83	I	A	-0.9150
84	A	A	0.0000
85	T	A	-1.0008
86	Y	A	0.0000
87	Y	A	-0.0706
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	S	A	0.6851
92	Y	A	1.2078
93	S	A	0.0400
94	T	A	-0.5763
95	P	A	-0.7475
96	H	A	-0.6771
97	T	A	0.2215
98	F	A	1.0735
99	G	A	0.0000
100	Q	A	-1.0805
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-1.8981
104	V	A	0.0000
105	E	A	-1.7321
106	I	A	-0.6724
107	K	A	-1.5382

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	-0.467	2.371
4.5	-0.5048	2.3735
5.0	-0.5481	2.3809
5.5	-0.5856	2.4008
6.0	-0.605	2.4423
6.5	-0.5979	2.5013
7.0	-0.5688	2.5543
7.5	-0.5287	2.5851
8.0	-0.4845	2.598
8.5	-0.4375	2.6025
9.0	-0.3872	2.604