Project name: 9c1c55fe08abbe4

Chain sequence(s)	A: AVSLGARATINCKTSRSVLFRPNNKSYLGWYQQKPGQPPKLLIYWASTRESGVPDRFNGSGSGTDFTLTISSLQAEDVAVYYCQQYYYMPRTFGQGTKVEIN
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 globular. Max 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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c1c55fe08abbe4/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)

• Minimal score value: -3.0771
• Maximal score value: 0.8225
• Average score: -0.7769
• Total score value: -79.248

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	A	A	-0.5108
2	V	A	-0.1888
3	S	A	-0.1022
4	L	A	0.7228
5	G	A	-0.1029
6	A	A	-0.5969
7	R	A	-1.8040
8	A	A	0.0000
9	T	A	-0.8466
10	I	A	0.0000
11	N	A	-2.0624
12	C	A	0.0000
13	K	A	-3.0289
14	T	A	-1.7793
15	S	A	-1.5979
16	R	A	-2.0284
17	S	A	-1.0918
18	V	A	0.0000
19	L	A	-0.5880
20	F	A	-0.7159
21	R	A	-2.3717
22	P	A	-1.6970
23	N	A	-1.9270
24	N	A	-2.3517
25	K	A	-1.4047
26	S	A	0.0000
27	Y	A	0.6067
28	L	A	0.0000
29	G	A	0.0000
30	W	A	0.0000
31	Y	A	-0.1003
32	Q	A	0.0000
33	Q	A	-1.5329
34	K	A	-1.9501
35	P	A	-1.1711
36	G	A	-1.4114
37	Q	A	-2.0838
38	P	A	-1.5979
39	P	A	-1.4864
40	K	A	-1.9647
41	L	A	-0.6147
42	L	A	0.0000
43	I	A	0.0000
44	Y	A	0.3335
45	W	A	0.2955
46	A	A	0.0000
47	S	A	-0.5872
48	T	A	-0.5720
49	R	A	-1.3560
50	E	A	-1.1403
51	S	A	-0.8367
52	G	A	-1.0066
53	V	A	-1.0275
54	P	A	-1.3967
55	D	A	-2.2734
56	R	A	-1.6729
57	F	A	0.0000
58	N	A	-1.4061
59	G	A	-0.7807
60	S	A	-0.9954
61	G	A	-1.3943
62	S	A	-1.2094
63	G	A	-1.2905
64	T	A	-2.0425
65	D	A	-3.0771
66	F	A	0.0000
67	T	A	-1.4772
68	L	A	0.0000
69	T	A	-0.9627
70	I	A	0.0000
71	S	A	-1.4477
72	S	A	-0.9666
73	L	A	0.0000
74	Q	A	-0.7851
75	A	A	-0.6929
76	E	A	-1.8537
77	D	A	0.0000
78	V	A	-0.7905
79	A	A	0.0000
80	V	A	-0.8716
81	Y	A	0.0000
82	Y	A	-0.1653
83	C	A	0.0708
84	Q	A	0.0000
85	Q	A	-0.0584
86	Y	A	0.3781
87	Y	A	0.5513
88	Y	A	0.3448
89	M	A	0.5200
90	P	A	-0.1827
91	R	A	-1.0655
92	T	A	-0.1301
93	F	A	0.8225
94	G	A	-0.2234
95	Q	A	-1.0695
96	G	A	-0.8821
97	T	A	-1.3493
98	K	A	-1.8988
99	V	A	0.0000
100	E	A	-1.1603
101	I	A	-0.1524
102	N	A	-0.9327

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.6461	2.6929
4.5	-0.6883	2.6929
5.0	-0.735	2.6929
5.5	-0.7779	2.6929
6.0	-0.8071	2.6929
6.5	-0.8143	2.6929
7.0	-0.7996	2.6929
7.5	-0.7715	2.6929
8.0	-0.736	2.6929
8.5	-0.6942	2.6929
9.0	-0.6453	2.6928