Project name: open_traj_prpc

Chain sequence(s)	A: LGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTVTTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYQR
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 partially or entirely disordered. Average 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                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d2d6dc9f0cfb1d/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)

• Minimal score value: -3.4155
• Maximal score value: 1.4729
• Average score: -0.9468
• Total score value: -98.4709

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	L	A	1.4729
2	G	A	0.3885
3	G	A	0.0704
4	Y	A	1.0407
5	M	A	1.4265
6	L	A	1.0072
7	G	A	0.2226
8	S	A	-0.2776
9	A	A	-0.4866
10	M	A	-0.4829
11	S	A	-0.8691
12	R	A	-1.6792
13	P	A	-0.5883
14	I	A	-0.0978
15	I	A	0.2922
16	H	A	-0.4161
17	F	A	1.1131
18	G	A	-0.0935
19	S	A	-0.7468
20	D	A	-1.5517
21	Y	A	-0.2181
22	E	A	-0.5487
23	D	A	0.0000
24	R	A	-2.6418
25	Y	A	-0.8295
26	Y	A	0.0000
27	R	A	-3.4155
28	E	A	-3.3942
29	N	A	-2.6523
30	M	A	-2.6569
31	H	A	-2.7298
32	R	A	-2.7870
33	Y	A	-1.6397
34	P	A	0.0000
35	N	A	-1.8220
36	Q	A	-1.1154
37	V	A	0.0000
38	Y	A	0.6036
39	Y	A	0.0000
40	R	A	-0.3756
41	P	A	-0.6953
42	M	A	-1.0978
43	D	A	-2.3323
44	E	A	-2.1153
45	Y	A	-0.2664
46	S	A	-1.1893
47	N	A	-1.6261
48	Q	A	-2.5384
49	N	A	-3.0992
50	N	A	-3.0001
51	F	A	0.0000
52	V	A	0.0000
53	H	A	-3.1037
54	D	A	-2.7969
55	C	A	0.0000
56	V	A	0.0000
57	N	A	-2.1042
58	I	A	-0.8152
59	T	A	0.0000
60	I	A	0.0000
61	K	A	-1.3878
62	Q	A	-0.8009
63	H	A	-0.6562
64	T	A	0.0327
65	V	A	0.8075
66	T	A	-0.3365
67	T	A	-1.0023
68	T	A	-1.1486
69	T	A	-1.3139
70	K	A	-2.5348
71	G	A	-2.5002
72	E	A	-3.0623
73	N	A	-2.2726
74	F	A	-0.9616
75	T	A	-1.4961
76	E	A	-2.2437
77	T	A	-1.7551
78	D	A	-1.7827
79	V	A	-1.3851
80	K	A	-2.3790
81	M	A	-0.7959
82	M	A	0.0000
83	E	A	-1.7300
84	R	A	-0.9992
85	V	A	0.0000
86	V	A	0.0000
87	E	A	-1.7840
88	Q	A	-0.8023
89	M	A	0.0000
90	C	A	0.0000
91	I	A	-0.6409
92	T	A	-0.5426
93	Q	A	0.0000
94	Y	A	0.0000
95	E	A	-1.6898
96	R	A	-2.0802
97	E	A	-1.8089
98	S	A	-1.4008
99	Q	A	-1.2347
100	A	A	-0.2987
101	Y	A	0.9634
102	Y	A	0.8131
103	Q	A	-1.0614
104	R	A	-1.9402

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	-1.0137	3.0048
4.5	-1.0896	2.9371
5.0	-1.1839	2.8641
5.5	-1.2795	2.814
6.0	-1.3613	2.8124
6.5	-1.4191	2.8488
7.0	-1.4513	2.8728
7.5	-1.4654	2.8541
8.0	-1.4695	2.8042
8.5	-1.4665	2.7442
9.0	-1.4549	2.6898