Project name: f21adc7b7d39600

Chain sequence(s)	A: QSPGTLSLSPGERATLSCRTSQSLSSNYLAWYQQKPGQAPRLLIYGASSRATAIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQHYGSPPRTFGQGTKVEIK
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f21adc7b7d39600/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)

• Minimal score value: -3.5612
• Maximal score value: 0.8529
• Average score: -0.7955
• Total score value: -81.9353

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	Q	A	-1.1940
2	S	A	-1.0654
3	P	A	-0.7250
4	G	A	-0.9370
5	T	A	-0.6789
6	L	A	-0.2021
7	S	A	-0.2158
8	L	A	-0.5575
9	S	A	-1.1078
10	P	A	-1.7763
11	G	A	-2.4519
12	E	A	-2.9198
13	R	A	-3.2588
14	A	A	0.0000
15	T	A	-0.5417
16	L	A	0.0000
17	S	A	-0.9296
18	C	A	0.0000
19	R	A	-2.6556
20	T	A	-1.6938
21	S	A	-1.4063
22	Q	A	-1.8123
23	S	A	-1.3614
24	L	A	0.0000
25	S	A	-0.6870
26	S	A	-0.8231
27	N	A	-0.9741
28	Y	A	-0.1208
29	L	A	0.0000
30	A	A	0.0000
31	W	A	0.0000
32	Y	A	0.2022
33	Q	A	0.0000
34	Q	A	-1.1686
35	K	A	-1.7129
36	P	A	-1.1189
37	G	A	-1.3829
38	Q	A	-1.9585
39	A	A	-1.1768
40	P	A	-1.0717
41	R	A	-1.2317
42	L	A	0.0665
43	L	A	0.0000
44	I	A	0.0000
45	Y	A	0.4925
46	G	A	-0.3615
47	A	A	0.0000
48	S	A	-0.5889
49	S	A	-0.4698
50	R	A	-0.8594
51	A	A	-0.2157
52	T	A	-0.1407
53	A	A	-0.3172
54	I	A	0.0000
55	P	A	-1.1517
56	D	A	-2.3072
57	R	A	-2.1344
58	F	A	0.0000
59	S	A	-0.7690
60	G	A	0.0000
61	S	A	-0.5602
62	G	A	-1.1801
63	S	A	-1.1273
64	G	A	-1.2099
65	T	A	-1.7663
66	D	A	-2.1520
67	F	A	0.0000
68	T	A	-0.7913
69	L	A	0.0000
70	T	A	-0.7909
71	I	A	0.0000
72	S	A	-2.4739
73	R	A	-3.5612
74	L	A	0.0000
75	E	A	-2.5586
76	P	A	-1.3528
77	E	A	-2.1682
78	D	A	0.0000
79	F	A	-0.5324
80	A	A	0.0000
81	V	A	-0.4471
82	Y	A	0.0000
83	Y	A	0.0392
84	C	A	0.0000
85	Q	A	0.0802
86	H	A	-0.4337
87	Y	A	-0.5350
88	G	A	-0.7198
89	S	A	-0.7974
90	P	A	-1.2225
91	P	A	-1.2802
92	R	A	-1.8323
93	T	A	-0.7215
94	F	A	0.3920
95	G	A	-0.4456
96	Q	A	-1.1523
97	G	A	0.0000
98	T	A	0.0000
99	K	A	-1.1241
100	V	A	0.0000
101	E	A	-0.0602
102	I	A	0.8529
103	K	A	-0.8305

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	-0.7257	1.9061
4.5	-0.7634	1.6716
5.0	-0.8068	1.6744
5.5	-0.8487	1.6804
6.0	-0.8814	1.6892
6.5	-0.8994	1.6974
7.0	-0.9027	1.7023
7.5	-0.8959	1.8182
8.0	-0.8828	2.0863
8.5	-0.8643	2.3606
9.0	-0.8405	2.6348