Project name: d9fb6a05e60b668

Chain sequence(s)	A: EIVLTQSPSSLSASVGDRVTITCQASQDISNYLNWYQQKPGKAPKLLIYDASNLETGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCQQYDNLPLTFGGGTKVDIK
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/d9fb6a05e60b668/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -2.8827
• Maximal score value: 2.1918
• Average score: -0.6179
• Total score value: -66.1109

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	-1.2482
2	I	A	-0.0598
3	V	A	1.3451
4	L	A	0.0000
5	T	A	-0.0748
6	Q	A	0.0000
7	S	A	-0.6664
8	P	A	-0.6404
9	S	A	-0.9107
10	S	A	-1.2832
11	L	A	-1.0372
12	S	A	-1.3052
13	A	A	0.0000
14	S	A	-0.7660
15	V	A	0.0586
16	G	A	-0.6828
17	D	A	-1.6019
18	R	A	-2.2791
19	V	A	0.0000
20	T	A	-0.6280
21	I	A	0.0000
22	T	A	-0.6719
23	C	A	0.0000
24	Q	A	-1.7168
25	A	A	0.0000
26	S	A	-1.1536
27	Q	A	-2.3748
28	D	A	-2.8827
29	I	A	0.0000
30	S	A	-1.2998
31	N	A	-1.0347
32	Y	A	-0.2278
33	L	A	0.0000
34	N	A	0.2706
35	W	A	0.0000
36	Y	A	-0.0392
37	Q	A	0.0000
38	Q	A	-1.5997
39	K	A	-1.9068
40	P	A	-1.2589
41	G	A	-1.5985
42	K	A	-2.4757
43	A	A	-1.5481
44	P	A	-1.4651
45	K	A	-1.7446
46	L	A	-0.3349
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	-0.1911
50	D	A	-0.7818
51	A	A	0.0000
52	S	A	-0.9779
53	N	A	-1.2208
54	L	A	-0.4575
55	E	A	-0.7793
56	T	A	-0.5783
57	G	A	-0.6163
58	V	A	0.0000
59	P	A	-0.4414
60	S	A	-0.5196
61	R	A	-0.8456
62	F	A	0.0000
63	S	A	-0.5054
64	G	A	0.0000
65	S	A	-1.0127
66	G	A	-1.2604
67	S	A	-1.4847
68	G	A	-1.8663
69	T	A	-2.3581
70	D	A	-2.5967
71	F	A	0.0000
72	T	A	-0.7323
73	F	A	0.0000
74	T	A	-0.6094
75	I	A	0.0000
76	S	A	-1.3101
77	S	A	-1.1126
78	L	A	0.0000
79	Q	A	-0.9628
80	P	A	-1.0782
81	E	A	-2.0591
82	D	A	0.0000
83	I	A	-1.0871
84	A	A	0.0000
85	T	A	-1.1558
86	Y	A	0.0000
87	Y	A	0.2123
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	Y	A	0.6224
92	D	A	-0.5325
93	N	A	-0.6213
94	L	A	0.8703
95	P	A	0.8049
96	L	A	1.5920
97	T	A	1.4818
98	F	A	2.1918
99	G	A	0.0000
100	G	A	-0.0918
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-2.2172
104	V	A	0.0000
105	D	A	-2.1199
106	I	A	-1.1604
107	K	A	-1.6990

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	-0.3825	4.4155
4.5	-0.4395	4.4155
5.0	-0.5083	4.4155
5.5	-0.5785	4.4155
6.0	-0.6379	4.4155
6.5	-0.677	4.4155
7.0	-0.6949	4.4155
7.5	-0.6984	4.4155
8.0	-0.6934	4.4155
8.5	-0.6805	4.4154
9.0	-0.6572	4.4153