Project name: 21dfe01ab1226b3

Chain sequence(s)	A: HMGDRLQSDRDFETFRSFPVDVIHRDDEGREQRVSGTLLERTEDHVQINIRGRVKRIPRDSVISVELTS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/21dfe01ab1226b3/tmp/folded.pdb                (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:16)

• Minimal score value: -4.6283
• Maximal score value: 0.8551
• Average score: -1.8634
• Total score value: -128.5751

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	H	A	-1.1570
2	M	A	-0.5284
3	G	A	-1.6490
4	D	A	-3.0916
5	R	A	-3.3585
6	L	A	0.0000
7	Q	A	-2.8160
8	S	A	-2.8449
9	D	A	-4.0576
10	R	A	-3.9489
11	D	A	-3.2571
12	F	A	0.0000
13	E	A	-3.6850
14	T	A	-2.0138
15	F	A	-0.8374
16	R	A	-1.8499
17	S	A	-0.4783
18	F	A	0.8551
19	P	A	0.0651
20	V	A	0.0000
21	D	A	-1.3829
22	V	A	0.0000
23	I	A	-1.3809
24	H	A	0.0000
25	R	A	-4.5587
26	D	A	-4.2320
27	D	A	-3.9132
28	E	A	-4.0423
29	G	A	-3.7585
30	R	A	-4.6283
31	E	A	-4.5169
32	Q	A	-3.2404
33	R	A	-2.6366
34	V	A	-0.9756
35	S	A	-0.7494
36	G	A	-0.4924
37	T	A	-0.2380
38	L	A	0.0000
39	L	A	-0.7404
40	E	A	-2.2864
41	R	A	-3.2286
42	T	A	-2.7015
43	E	A	-3.5858
44	D	A	-3.9824
45	H	A	-3.3859
46	V	A	0.0000
47	Q	A	-1.4575
48	I	A	0.0000
49	N	A	-1.1897
50	I	A	-1.2768
51	R	A	-2.3251
52	G	A	-1.9040
53	R	A	-2.0645
54	V	A	-0.1605
55	K	A	-0.9214
56	R	A	-2.2656
57	I	A	0.0000
58	P	A	-3.0528
59	R	A	-3.7975
60	D	A	-3.2828
61	S	A	-2.5308
62	V	A	-1.4017
63	I	A	-0.4017
64	S	A	-0.6875
65	V	A	0.0000
66	E	A	-2.3675
67	L	A	-1.1187
68	T	A	-0.6835
69	S	A	-0.3752

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 likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-2.0126	2.2575
4.5	-2.1838	2.2575
5.0	-2.3919	2.2575
5.5	-2.6115	2.2575
6.0	-2.8221	2.2575
6.5	-3.0073	2.2575
7.0	-3.1597	2.2575
7.5	-3.2858	2.2575
8.0	-3.3934	2.2575
8.5	-3.4802	2.2575
9.0	-3.538	2.2575