Project name: 402ee4e986962f3

Chain sequence(s)	A: CKSSQSVLYSSNNKNYLAWYQQKPGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQYYNTPPTFGQGTKLEIR
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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/402ee4e986962f3/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)

• Minimal score value: -2.4617
• Maximal score value: 1.4703
• Average score: -0.6204
• Total score value: -56.4555

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	C	A	-1.0067
2	K	A	-2.4617
3	S	A	-1.5781
4	S	A	-1.4325
5	Q	A	-1.6868
6	S	A	-0.8984
7	V	A	0.0000
8	L	A	0.3656
9	Y	A	0.4162
10	S	A	-0.5242
11	S	A	-0.7320
12	N	A	-1.2396
13	N	A	-1.4501
14	K	A	-0.7066
15	N	A	0.0024
16	Y	A	0.5058
17	L	A	0.0000
18	A	A	0.0000
19	W	A	0.0000
20	Y	A	0.0634
21	Q	A	0.0000
22	Q	A	-1.3265
23	K	A	-1.6031
24	P	A	-1.0262
25	G	A	-1.3457
26	Q	A	-1.9946
27	P	A	-1.4922
28	P	A	-1.3248
29	K	A	-1.6420
30	L	A	-0.4733
31	L	A	0.0000
32	I	A	0.0000
33	Y	A	0.2049
34	W	A	0.2962
35	A	A	0.0000
36	S	A	-0.4940
37	T	A	-0.5645
38	R	A	-1.3842
39	E	A	-1.1838
40	S	A	-0.8619
41	G	A	-1.0300
42	V	A	-1.1404
43	P	A	-1.3714
44	D	A	-2.1504
45	R	A	-1.1385
46	F	A	0.0000
47	S	A	-0.7457
48	G	A	-0.2826
49	S	A	-0.6114
50	G	A	-1.1507
51	S	A	-1.1320
52	G	A	-1.2805
53	T	A	-1.8203
54	D	A	-2.3859
55	F	A	0.0000
56	T	A	-0.5933
57	L	A	0.1747
58	T	A	0.1332
59	I	A	0.0362
60	S	A	-0.3181
61	S	A	0.0414
62	L	A	0.6494
63	Q	A	-0.5333
64	A	A	-0.6924
65	E	A	-1.5903
66	D	A	0.0000
67	V	A	-0.4442
68	A	A	0.0000
69	V	A	-0.8606
70	Y	A	0.0000
71	Y	A	0.0755
72	C	A	0.3989
73	Q	A	0.0000
74	Q	A	0.1744
75	Y	A	0.3387
76	Y	A	0.1841
77	N	A	-1.0664
78	T	A	-0.7684
79	P	A	-0.4901
80	P	A	-0.1309
81	T	A	0.4125
82	F	A	1.4703
83	G	A	-0.0634
84	Q	A	-1.0142
85	G	A	-0.7053
86	T	A	-1.1987
87	K	A	-1.9769
88	L	A	-0.7906
89	E	A	-1.2312
90	I	A	0.1068
91	R	A	-1.3645

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	-0.288	4.6292
4.5	-0.3349	4.6292
5.0	-0.3864	4.6292
5.5	-0.4335	4.6292
6.0	-0.4652	4.6292
6.5	-0.4724	4.6292
7.0	-0.456	4.6292
7.5	-0.4245	4.6292
8.0	-0.3843	4.6292
8.5	-0.3366	4.6292
9.0	-0.2819	4.629