Project name: 3a557362c20d9ce

Chain sequence(s)	A: DIVMTQTPLSLSVTPGQPASISCKSSQSLLHSDGKTYLYWYLQKPGQSPQLLIYEVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQSIQLPRFTFGP
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a557362c20d9ce/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)

• Minimal score value: -2.9856
• Maximal score value: 2.0149
• Average score: -0.4421
• Total score value: -46.8585

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	D	A	-1.4850
2	I	A	-0.3416
3	V	A	1.0794
4	M	A	0.3901
5	T	A	-0.0677
6	Q	A	-0.1782
7	T	A	0.2215
8	P	A	0.7581
9	L	A	1.7614
10	S	A	1.3065
11	L	A	1.4426
12	S	A	0.7274
13	V	A	0.2244
14	T	A	-0.5422
15	P	A	-1.4747
16	G	A	-1.5824
17	Q	A	-1.7052
18	P	A	-1.7226
19	A	A	-0.7352
20	S	A	-0.3331
21	I	A	0.1698
22	S	A	-0.7233
23	C	A	0.0000
24	K	A	-1.6263
25	S	A	0.0000
26	S	A	-0.7583
27	Q	A	-1.3555
28	S	A	-0.8102
29	L	A	0.0000
30	L	A	0.3372
31	H	A	-0.7412
32	S	A	-1.2782
33	D	A	-2.3221
34	G	A	-1.5875
35	K	A	-1.5731
36	T	A	-0.3661
37	Y	A	0.2236
38	L	A	0.0000
39	Y	A	0.4108
40	W	A	0.0000
41	Y	A	0.4808
42	L	A	0.3007
43	Q	A	-0.3999
44	K	A	-1.1025
45	P	A	-0.8247
46	G	A	-1.4795
47	Q	A	-2.0663
48	S	A	-1.3558
49	P	A	-0.7870
50	Q	A	-0.8497
51	L	A	0.0909
52	L	A	0.0000
53	I	A	0.0000
54	Y	A	0.2947
55	E	A	-0.5118
56	V	A	-0.4451
57	S	A	-0.7104
58	N	A	-1.1147
59	R	A	-1.4282
60	F	A	0.0693
61	S	A	-0.2841
62	G	A	-0.6444
63	V	A	-0.6919
64	P	A	-1.1630
65	D	A	-2.4222
66	R	A	-2.0666
67	F	A	0.0000
68	S	A	-1.4021
69	G	A	0.0000
70	S	A	-0.9466
71	G	A	-1.1040
72	S	A	-0.8630
73	G	A	-0.9784
74	T	A	-1.6079
75	D	A	-2.5391
76	F	A	0.0000
77	T	A	-0.9844
78	L	A	0.0000
79	K	A	-1.5264
80	I	A	0.0000
81	S	A	-2.1667
82	R	A	-2.9856
83	V	A	-1.9834
84	E	A	-2.2723
85	A	A	-1.0599
86	E	A	-1.8137
87	D	A	0.0000
88	V	A	1.0496
89	G	A	0.7125
90	V	A	1.8583
91	Y	A	1.2564
92	Y	A	0.9986
93	C	A	0.0000
94	M	A	0.9959
95	Q	A	0.0000
96	S	A	-0.1821
97	I	A	-0.4137
98	Q	A	-0.9442
99	L	A	0.1778
100	P	A	-0.1044
101	R	A	-0.6226
102	F	A	1.6188
103	T	A	1.4848
104	F	A	2.0149
105	G	A	0.8385
106	P	A	0.0042

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	-0.159	5.4771
4.5	-0.2189	5.4771
5.0	-0.2859	5.4771
5.5	-0.351	5.4771
6.0	-0.4053	5.4771
6.5	-0.4429	5.4771
7.0	-0.4641	5.4771
7.5	-0.4736	5.4771
8.0	-0.4742	5.4771
8.5	-0.465	5.4771
9.0	-0.4447	5.4771