Project name: b1dc953eaeeb7e

Chain sequence(s)	A: LDEQCPDGSVCDWGSNRWNMCLQCQQRWLGLVLAPSWFELYNKKFGGLDGENIKNAFFEMASEAIRKLHSNGAVPQQADVSQETALDPVIFYISNNFVNI
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                                          (00:01:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b1dc953eaeeb7e/tmp/folded.pdb                 (00:01:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.8977
• Maximal score value: 1.6331
• Average score: -1.1081
• Total score value: -110.8081

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	0.3344
2	D	A	-1.6070
3	E	A	-1.6364
4	Q	A	-1.9841
5	C	A	0.0000
6	P	A	-1.4625
7	D	A	-2.1293
8	G	A	-1.4662
9	S	A	-1.2130
10	V	A	-0.5237
11	C	A	0.0000
12	D	A	-2.2632
13	W	A	-1.1495
14	G	A	-1.3095
15	S	A	-1.6829
16	N	A	-2.4862
17	R	A	-1.9514
18	W	A	-1.5376
19	N	A	-1.7605
20	M	A	0.0000
21	C	A	-0.5764
22	L	A	-0.1600
23	Q	A	-0.8172
24	C	A	0.0000
25	Q	A	-0.4332
26	Q	A	-0.6441
27	R	A	-0.7564
28	W	A	0.0000
29	L	A	0.0000
30	G	A	0.3717
31	L	A	1.6276
32	V	A	1.4812
33	L	A	0.0000
34	A	A	0.6835
35	P	A	0.2710
36	S	A	-0.1462
37	W	A	0.0000
38	F	A	-0.1043
39	E	A	-1.8165
40	L	A	-0.9182
41	Y	A	0.0000
42	N	A	-2.3711
43	K	A	-2.8366
44	K	A	-1.4624
45	F	A	-0.9265
46	G	A	-1.6206
47	G	A	-1.2780
48	L	A	-1.3284
49	D	A	-2.9097
50	G	A	-2.9038
51	E	A	-3.8977
52	N	A	-3.5329
53	I	A	0.0000
54	K	A	-3.4694
55	N	A	-3.2889
56	A	A	-1.9818
57	F	A	-1.5645
58	F	A	-1.8685
59	E	A	-2.5197
60	M	A	-1.5093
61	A	A	0.0000
62	S	A	-1.7940
63	E	A	-2.7630
64	A	A	0.0000
65	I	A	-1.5980
66	R	A	-3.0828
67	K	A	-2.7452
68	L	A	0.0000
69	H	A	-2.6385
70	S	A	-2.1703
71	N	A	-2.2466
72	G	A	-1.8750
73	A	A	-1.0053
74	V	A	-1.4343
75	P	A	-1.7751
76	Q	A	-2.1996
77	Q	A	-2.4002
78	A	A	-1.7461
79	D	A	-2.4489
80	V	A	-1.8619
81	S	A	-1.9154
82	Q	A	-2.5841
83	E	A	-2.8913
84	T	A	-2.0237
85	A	A	-1.6327
86	L	A	-1.1596
87	D	A	-1.5018
88	P	A	-0.1705
89	V	A	0.0000
90	I	A	0.6486
91	F	A	1.4563
92	Y	A	0.8253
93	I	A	0.0000
94	S	A	0.8352
95	N	A	0.4849
96	N	A	0.3059
97	F	A	0.0000
98	V	A	1.4192
99	N	A	0.2832
100	I	A	1.6331

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	-0.313	4.7189
4.5	-0.4336	4.6121
5.0	-0.5756	4.4836
5.5	-0.7214	4.346
6.0	-0.8547	4.2054
6.5	-0.9596	4.0638
7.0	-1.0289	3.9223
7.5	-1.0694	3.7821
8.0	-1.0887	3.6459
8.5	-1.0882	3.5211
9.0	-1.0691	3.4217