Project name: 3a88ef5d0340343

Chain sequence(s)	A: RATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSPQYTFGQGTKPEFK
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a88ef5d0340343/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)

• Minimal score value: -2.9082
• Maximal score value: 1.4089
• Average score: -0.7684
• Total score value: -70.6887

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	R	A	-2.5212
2	A	A	-1.3256
3	T	A	-0.5422
4	L	A	0.0000
5	S	A	-1.0457
6	C	A	-1.4880
7	R	A	-2.8636
8	A	A	-1.7579
9	S	A	-1.4975
10	Q	A	-1.9479
11	S	A	-1.5353
12	V	A	0.0000
13	S	A	-0.3263
14	S	A	-0.3359
15	S	A	0.2233
16	Y	A	0.9938
17	L	A	0.0000
18	A	A	0.0000
19	W	A	0.0000
20	Y	A	0.0628
21	Q	A	0.0000
22	Q	A	-1.1335
23	K	A	-1.2015
24	P	A	-0.8326
25	G	A	-1.3194
26	Q	A	-1.9689
27	A	A	-1.2850
28	P	A	-1.3443
29	R	A	-1.7243
30	L	A	-0.3128
31	L	A	0.0000
32	I	A	0.0000
33	Y	A	0.6067
34	G	A	0.1274
35	A	A	0.0000
36	S	A	-0.6093
37	S	A	-0.7106
38	R	A	-1.6902
39	A	A	-0.7340
40	T	A	-0.5299
41	G	A	-0.8021
42	I	A	-1.0243
43	P	A	-1.4882
44	D	A	-2.4505
45	R	A	-2.1056
46	F	A	0.0000
47	S	A	-0.8637
48	G	A	0.0000
49	S	A	-0.6662
50	G	A	-1.3078
51	S	A	-1.3185
52	G	A	-1.4705
53	T	A	-2.1561
54	D	A	-2.9082
55	F	A	0.0000
56	T	A	-0.9490
57	L	A	0.0000
58	T	A	-0.7582
59	I	A	0.0000
60	S	A	-2.0961
61	R	A	-2.8727
62	L	A	-1.6638
63	E	A	-1.7796
64	P	A	-0.9902
65	E	A	-1.6534
66	D	A	0.0000
67	F	A	0.4122
68	A	A	0.0000
69	V	A	-0.3870
70	Y	A	0.0000
71	Y	A	-0.0581
72	C	A	0.0000
73	Q	A	1.0228
74	Q	A	0.0000
75	Y	A	0.9619
76	G	A	0.0000
77	S	A	-0.2441
78	S	A	-0.5724
79	P	A	-0.7373
80	Q	A	-0.5184
81	Y	A	1.1180
82	T	A	0.8753
83	F	A	1.4089
84	G	A	-0.2338
85	Q	A	-1.0730
86	G	A	-0.7441
87	T	A	-1.3449
88	K	A	-1.8483
89	P	A	-1.3844
90	E	A	-2.1967
91	F	A	-1.3250
92	K	A	-1.9262

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	-0.7971	3.6033
4.5	-0.8449	3.6033
5.0	-0.8998	3.6033
5.5	-0.9521	3.6033
6.0	-0.9944	3.6033
6.5	-1.0227	3.6033
7.0	-1.0371	3.6033
7.5	-1.042	3.6032
8.0	-1.0409	3.6031
8.5	-1.034	3.6027
9.0	-1.0202	3.6013