Project name: 88038435458cbb6

Chain sequence(s)	A: MSCFDLCRPCGPTPLANSCNEPCVRQCQDSRVVIQPSPVVVTLPGPILSSFPQNTAAGSSTSAAVGSILSEEGVPISSGGFGISGLGSRFSGRRCLPC
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                                          (00:00:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88038435458cbb6/tmp/folded.pdb                (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:43)

• Minimal score value: -2.6229
• Maximal score value: 3.5609
• Average score: 0.1939
• Total score value: 19.0044

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	M	A	0.6534
2	S	A	0.4304
3	C	A	-0.0727
4	F	A	0.7850
5	D	A	-0.7353
6	L	A	0.4103
7	C	A	-0.1167
8	R	A	-1.6450
9	P	A	-0.6522
10	C	A	-0.6585
11	G	A	-0.7635
12	P	A	-0.2995
13	T	A	-0.1205
14	P	A	0.1478
15	L	A	1.0242
16	A	A	0.1494
17	N	A	-0.9360
18	S	A	-0.8560
19	C	A	-1.1282
20	N	A	-2.0001
21	E	A	-2.1009
22	P	A	-0.5905
23	C	A	0.0734
24	V	A	0.9997
25	R	A	-1.0301
26	Q	A	-1.3318
27	C	A	-0.8412
28	Q	A	-1.9985
29	D	A	-2.6229
30	S	A	-1.4468
31	R	A	-1.0112
32	V	A	1.8672
33	V	A	2.7717
34	I	A	2.4558
35	Q	A	0.2353
36	P	A	-0.0235
37	S	A	0.1141
38	P	A	0.9057
39	V	A	2.8653
40	V	A	3.5609
41	V	A	3.4016
42	T	A	2.0671
43	L	A	1.8939
44	P	A	0.6947
45	G	A	0.3904
46	P	A	1.0484
47	I	A	2.3958
48	L	A	2.4469
49	S	A	1.4385
50	S	A	1.0603
51	F	A	1.3552
52	P	A	-0.3394
53	Q	A	-1.4555
54	N	A	-1.6993
55	T	A	-1.0970
56	A	A	-0.6095
57	A	A	-0.3966
58	G	A	-0.5966
59	S	A	-0.5698
60	S	A	-0.5007
61	T	A	-0.0816
62	S	A	0.1077
63	A	A	0.4609
64	A	A	1.1716
65	V	A	2.2175
66	G	A	0.8529
67	S	A	0.5534
68	I	A	1.5581
69	L	A	1.1297
70	S	A	-0.5043
71	E	A	-1.9933
72	E	A	-1.8875
73	G	A	-0.7139
74	V	A	1.0209
75	P	A	1.0165
76	I	A	2.0497
77	S	A	0.5528
78	S	A	0.1227
79	G	A	-0.0601
80	G	A	0.2825
81	F	A	1.8957
82	G	A	1.1737
83	I	A	2.3198
84	S	A	0.9634
85	G	A	0.5045
86	L	A	1.2618
87	G	A	-0.0354
88	S	A	-0.6735
89	R	A	-1.1516
90	F	A	0.4978
91	S	A	-0.5485
92	G	A	-1.3176
93	R	A	-2.2399
94	R	A	-2.0919
95	C	A	-0.0012
96	L	A	1.3213
97	P	A	0.7923
98	C	A	1.0811

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	1.0905	4.7966
4.5	1.0418	4.7966
5.0	0.9809	4.7966
5.5	0.912	4.7966
6.0	0.8418	4.7966
6.5	0.7767	4.7966
7.0	0.722	4.7966
7.5	0.6793	4.7966
8.0	0.6481	4.7966
8.5	0.6272	4.7966
9.0	0.6158	4.7966