Project name: da558bde5f477c3

Chain sequence(s)	A: SPATLSVSPGERATLSCRASQSVSGHLAWYQQKPGQAPRLLIYAGSTRATGVPARFSGSGSGTDFTLSISSLQSEDCAVYYCQQYNNWSPLTFGGGTKVEIK
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/da558bde5f477c3/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -3.0654
• Maximal score value: 2.0366
• Average score: -0.6137
• Total score value: -62.597

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	S	A	-0.7839
2	P	A	-0.4362
3	A	A	-0.3148
4	T	A	-0.4363
5	L	A	-0.3816
6	S	A	-0.8487
7	V	A	0.0000
8	S	A	-1.7357
9	P	A	-1.8258
10	G	A	-2.0022
11	E	A	-2.9772
12	R	A	-3.0654
13	A	A	0.0000
14	T	A	-0.6934
15	L	A	0.0000
16	S	A	-0.8841
17	C	A	-1.3334
18	R	A	-2.5755
19	A	A	-1.5465
20	S	A	-1.4025
21	Q	A	-1.8347
22	S	A	-1.4571
23	V	A	0.0000
24	S	A	-0.8363
25	G	A	-0.5958
26	H	A	-0.5842
27	L	A	0.0000
28	A	A	0.0000
29	W	A	0.0000
30	Y	A	0.2035
31	Q	A	-0.6827
32	Q	A	-1.1710
33	K	A	-1.5624
34	P	A	-1.0613
35	G	A	-1.3365
36	Q	A	-1.9345
37	A	A	-1.2114
38	P	A	-1.1672
39	R	A	-1.3742
40	L	A	-0.1348
41	L	A	0.0000
42	I	A	0.0000
43	Y	A	0.4316
44	A	A	-0.1052
45	G	A	0.0000
46	S	A	-0.5014
47	T	A	-0.3882
48	R	A	-0.8065
49	A	A	-0.4844
50	T	A	-0.4400
51	G	A	-0.5736
52	V	A	0.0000
53	P	A	-0.4724
54	A	A	-0.4809
55	R	A	-0.9343
56	F	A	0.0000
57	S	A	-0.5872
58	G	A	-0.4143
59	S	A	-0.5467
60	G	A	-1.0331
61	S	A	-1.1196
62	G	A	-1.3003
63	T	A	-1.7582
64	D	A	-2.1178
65	F	A	0.0000
66	T	A	-0.7328
67	L	A	0.0000
68	S	A	-0.6951
69	I	A	0.0000
70	S	A	-1.7332
71	S	A	-1.9440
72	L	A	0.0000
73	Q	A	-2.1085
74	S	A	-1.5423
75	E	A	-2.2456
76	D	A	0.0000
77	C	A	-1.0330
78	A	A	0.0000
79	V	A	-0.2803
80	Y	A	0.0000
81	Y	A	0.4160
82	C	A	0.5368
83	Q	A	0.0000
84	Q	A	0.0000
85	Y	A	0.8002
86	N	A	0.0000
87	N	A	-0.4725
88	W	A	0.7476
89	S	A	0.3267
90	P	A	0.7642
91	L	A	1.8405
92	T	A	1.5265
93	F	A	2.0366
94	G	A	0.3075
95	G	A	-0.1609
96	G	A	-0.0661
97	T	A	0.0000
98	K	A	-0.8896
99	V	A	0.0000
100	E	A	-1.4701
101	I	A	-1.1764
102	K	A	-1.7329

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	-0.498	4.7603
4.5	-0.528	4.7603
5.0	-0.5637	4.7603
5.5	-0.5983	4.7603
6.0	-0.6241	4.7603
6.5	-0.635	4.7603
7.0	-0.6311	4.7603
7.5	-0.6179	4.7603
8.0	-0.5998	4.7603
8.5	-0.5783	4.7602
9.0	-0.555	4.76