Project name: 7a97cba72fa6c13

Chain sequence(s)	A: RDLPAESSTNIAARLQSGGLMECWNALYELKSCTNEIVLFFLNGETKLGVSCCESVDIITTNCWPAMLTSLGFTPEEANVLRGFCQNPNSGDSSPAPSPKIV
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7a97cba72fa6c13/tmp/folded.pdb                (00:00:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)

• Minimal score value: -2.7802
• Maximal score value: 2.2316
• Average score: -0.76
• Total score value: -77.5188

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	-2.2987
2	D	A	-1.9750
3	L	A	-0.2034
4	P	A	-0.9125
5	A	A	-0.9108
6	E	A	-1.9683
7	S	A	-1.2509
8	S	A	-0.8265
9	T	A	-0.8538
10	N	A	-0.7985
11	I	A	1.0607
12	A	A	0.1669
13	A	A	-0.5470
14	R	A	-0.6934
15	L	A	0.3176
16	Q	A	-1.0786
17	S	A	-1.0883
18	G	A	-0.9496
19	G	A	-0.9943
20	L	A	-0.2852
21	M	A	0.0860
22	E	A	-1.5290
23	C	A	0.0000
24	W	A	-0.1268
25	N	A	-1.3426
26	A	A	0.0000
27	L	A	0.0000
28	Y	A	-0.3722
29	E	A	-1.8067
30	L	A	0.0000
31	K	A	-1.7231
32	S	A	-1.3763
33	C	A	0.0000
34	T	A	-1.0365
35	N	A	-1.2396
36	E	A	-1.0347
37	I	A	0.0000
38	V	A	1.2430
39	L	A	0.6106
40	F	A	0.0000
41	F	A	1.3288
42	L	A	1.4818
43	N	A	-0.5620
44	G	A	-0.8952
45	E	A	-2.2757
46	T	A	-1.5106
47	K	A	-1.9075
48	L	A	0.0000
49	G	A	-0.1972
50	V	A	0.9260
51	S	A	-0.3819
52	C	A	0.0000
53	C	A	-1.2602
54	E	A	-2.1146
55	S	A	0.0000
56	V	A	0.0000
57	D	A	-2.3801
58	I	A	-1.5239
59	I	A	0.0000
60	T	A	-1.3751
61	T	A	-0.9901
62	N	A	-1.5193
63	C	A	-0.6152
64	W	A	-0.0806
65	P	A	-0.4335
66	A	A	0.0395
67	M	A	0.0000
68	L	A	0.0000
69	T	A	-0.1725
70	S	A	-0.1675
71	L	A	0.0349
72	G	A	-0.4741
73	F	A	-0.6269
74	T	A	-1.1210
75	P	A	-1.3978
76	E	A	-2.3230
77	E	A	-1.4476
78	A	A	0.0000
79	N	A	-1.7883
80	V	A	-0.2170
81	L	A	0.0000
82	R	A	-2.1400
83	G	A	-1.4685
84	F	A	0.0000
85	C	A	-1.8258
86	Q	A	-2.6518
87	N	A	-2.6349
88	P	A	-2.6495
89	N	A	-2.7802
90	S	A	-2.4730
91	G	A	-2.5153
92	D	A	-2.6162
93	S	A	-1.6048
94	S	A	-1.1350
95	P	A	-0.8338
96	A	A	-0.3653
97	P	A	-0.7665
98	S	A	-0.6347
99	P	A	-0.4504
100	K	A	-0.4599
101	I	A	1.9401
102	V	A	2.2316

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.0037	3.1236
4.5	-0.0783	3.0609
5.0	-0.184	2.962
5.5	-0.2952	2.8402
6.0	-0.3931	2.7155
6.5	-0.463	2.6124
7.0	-0.5007	2.7645
7.5	-0.5142	2.9971
8.0	-0.5144	3.2367
8.5	-0.5067	3.4779
9.0	-0.491	3.7169