Project name: 2fe75461bd1cd2

Chain sequence(s)	A: RALPPVADSTNIAARLTGGGLMQCWDALYELKSCTNEIVLFFLNGETKLGYGCCNAVDVITTDCWPAMLTSLGFTLEETNVLRGFCQSPNSGGSSPALSPVKL
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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2fe75461bd1cd2/tmp/folded.pdb                 (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)

• Minimal score value: -2.3419
• Maximal score value: 1.5591
• Average score: -0.3793
• Total score value: -39.0659

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	-1.4145
2	A	A	-0.1757
3	L	A	1.1740
4	P	A	0.6170
5	P	A	0.5451
6	V	A	1.2708
7	A	A	-0.4781
8	D	A	-1.4711
9	S	A	-1.0552
10	T	A	-0.6733
11	N	A	-0.6986
12	I	A	1.3511
13	A	A	0.8538
14	A	A	0.1211
15	R	A	0.2281
16	L	A	1.5199
17	T	A	0.5592
18	G	A	-0.0025
19	G	A	-0.2281
20	G	A	-0.2999
21	L	A	0.6050
22	M	A	0.5369
23	Q	A	-0.6684
24	C	A	0.0000
25	W	A	0.1881
26	D	A	-1.4392
27	A	A	0.0000
28	L	A	0.0000
29	Y	A	-0.4605
30	E	A	-2.1069
31	L	A	0.0000
32	K	A	-1.5345
33	S	A	-1.3367
34	C	A	0.0000
35	T	A	-1.0535
36	N	A	-1.2510
37	E	A	-1.0503
38	I	A	0.0000
39	V	A	1.2309
40	L	A	0.5253
41	F	A	0.0000
42	F	A	1.5060
43	L	A	1.5525
44	N	A	-0.5065
45	G	A	-1.0749
46	E	A	-2.3419
47	T	A	-1.6250
48	K	A	-2.0920
49	L	A	0.0000
50	G	A	-0.3347
51	Y	A	0.5874
52	G	A	-0.6180
53	C	A	0.0000
54	C	A	-1.0221
55	N	A	-1.3528
56	A	A	0.0000
57	V	A	0.0000
58	D	A	-2.0269
59	V	A	-1.4813
60	I	A	0.0000
61	T	A	-1.2454
62	T	A	-1.3172
63	D	A	-2.0489
64	C	A	0.0000
65	W	A	-0.1391
66	P	A	-0.2930
67	A	A	0.1781
68	M	A	0.4072
69	L	A	0.0000
70	T	A	-0.0671
71	S	A	-0.1534
72	L	A	0.0587
73	G	A	-0.5183
74	F	A	0.0000
75	T	A	-0.8086
76	L	A	-0.6296
77	E	A	-1.9598
78	E	A	-1.2649
79	T	A	0.0000
80	N	A	-1.2913
81	V	A	-0.3112
82	L	A	0.0000
83	R	A	-1.4667
84	G	A	-0.8449
85	F	A	0.0000
86	C	A	-1.2193
87	Q	A	-1.7337
88	S	A	-1.4016
89	P	A	-1.9043
90	N	A	-2.1241
91	S	A	-1.5101
92	G	A	-1.6337
93	G	A	-1.2454
94	S	A	-0.9277
95	S	A	-0.3331
96	P	A	-0.1201
97	A	A	0.4954
98	L	A	1.5591
99	S	A	0.6353
100	P	A	0.6601
101	V	A	1.4065
102	K	A	-0.1628
103	L	A	1.1109

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	0.4289	4.0587
4.5	0.3618	3.9912
5.0	0.2762	3.9153
5.5	0.1862	3.8363
6.0	0.105	3.7563
6.5	0.0413	3.6908
7.0	-0.0024	3.6908
7.5	-0.0312	3.6908
8.0	-0.0513	3.6908
8.5	-0.0644	3.6908
9.0	-0.0683	3.6908