Project name: d9fe17f7caa0cf8

Chain sequence(s)	A: HMRRFTGTVRPVLLEHTRAGQPMAGFTDNYLKVRIPDAPQSLDNHIADVRLTEILPFRSNTEVEFLGEIVN
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d9fe17f7caa0cf8/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)

• Minimal score value: -3.1166
• Maximal score value: 0.8721
• Average score: -1.0015
• Total score value: -71.1056

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	-1.8803
2	M	A	-1.6073
3	R	A	-3.1166
4	R	A	-2.9859
5	F	A	0.0000
6	T	A	-1.7259
7	G	A	-1.3902
8	T	A	-0.6441
9	V	A	-0.2975
10	R	A	-0.6666
11	P	A	-0.5907
12	V	A	0.0000
13	L	A	0.3959
14	L	A	0.0000
15	E	A	-2.3573
16	H	A	-2.6494
17	T	A	-2.1882
18	R	A	-2.5297
19	A	A	-1.4425
20	G	A	-1.3244
21	Q	A	-1.7996
22	P	A	-1.7507
23	M	A	0.0000
24	A	A	-0.9866
25	G	A	0.0000
26	F	A	0.3739
27	T	A	0.0000
28	D	A	-1.3462
29	N	A	-0.8701
30	Y	A	0.6083
31	L	A	0.0000
32	K	A	-0.2740
33	V	A	0.0000
34	R	A	-1.0782
35	I	A	0.0000
36	P	A	-1.5113
37	D	A	-2.3914
38	A	A	-1.6624
39	P	A	-1.3475
40	Q	A	-2.1517
41	S	A	-1.2640
42	L	A	-0.9913
43	D	A	-2.0391
44	N	A	-2.0017
45	H	A	-0.6834
46	I	A	0.8721
47	A	A	-0.1958
48	D	A	-1.4605
49	V	A	0.0000
50	R	A	-1.5997
51	L	A	0.0000
52	T	A	-1.3382
53	E	A	-2.0650
54	I	A	-0.2011
55	L	A	0.2522
56	P	A	0.1975
57	F	A	0.3776
58	R	A	-1.5611
59	S	A	-1.4797
60	N	A	-1.7235
61	T	A	-1.5012
62	E	A	-2.1081
63	V	A	-0.5932
64	E	A	0.0000
65	F	A	0.0000
66	L	A	-0.8157
67	G	A	0.0000
68	E	A	-2.5431
69	I	A	-1.3427
70	V	A	-0.7923
71	N	A	-1.3164

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

pH	Average A4D Score	Max A4D Score
4.0	-0.5817	2.975
4.5	-0.6742	2.9391
5.0	-0.7922	2.8898
5.5	-0.9213	2.8354
6.0	-1.0445	2.7842
6.5	-1.1477	2.7448
7.0	-1.2276	2.7221
7.5	-1.2926	2.7123
8.0	-1.3486	2.7087
8.5	-1.3946	2.7076
9.0	-1.4291	2.7072