Project name: 362f98d0e3c409d

Chain sequence(s)	A: VILTQPPSVSAAPGQKVTISCSGSSSNIGSEYVSWYQQLPGTTPKLLIYDNDKRPSGIPDRFSGSQSGTSASLAISGLQSEDEGDYYCVAWDDSLNAAVFGTGTQLTVL
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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/362f98d0e3c409d/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)

• Minimal score value: -2.9859
• Maximal score value: 3.1364
• Average score: -0.5226
• Total score value: -56.9634

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	V	A	2.8507
2	I	A	3.1364
3	L	A	0.0000
4	T	A	0.7334
5	Q	A	0.0000
6	P	A	-0.4762
7	P	A	-0.7046
8	S	A	-0.8080
9	V	A	-0.3649
10	S	A	-0.3889
11	A	A	-0.4962
12	A	A	-0.4063
13	P	A	-1.2245
14	G	A	-1.7874
15	Q	A	-2.4983
16	K	A	-2.6439
17	V	A	0.0000
18	T	A	-0.4990
19	I	A	0.0000
20	S	A	-0.3191
21	C	A	0.0000
22	S	A	-0.1914
23	G	A	0.3506
24	S	A	0.1544
25	S	A	-0.7072
26	S	A	-0.6336
27	N	A	0.0000
28	I	A	0.0000
29	G	A	-0.7958
30	S	A	-0.7011
31	E	A	-0.4492
32	Y	A	0.4345
33	V	A	0.0000
34	S	A	-0.1089
35	W	A	0.0000
36	Y	A	0.2564
37	Q	A	0.0000
38	Q	A	-0.8627
39	L	A	-0.9111
40	P	A	-0.6150
41	G	A	-0.6062
42	T	A	-0.5292
43	T	A	-0.4929
44	P	A	-0.6435
45	K	A	-0.7178
46	L	A	0.0463
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	-1.0791
50	D	A	-1.7098
51	N	A	-1.8300
52	D	A	-2.9859
53	K	A	-2.9859
54	R	A	-2.2398
55	P	A	-0.7385
56	S	A	-0.7196
57	G	A	-0.7783
58	I	A	-0.8736
59	P	A	-1.2370
60	D	A	-2.1481
61	R	A	-1.5821
62	F	A	0.0000
63	S	A	-1.4965
64	G	A	-1.5872
65	S	A	-1.2831
66	Q	A	-1.1591
67	S	A	-0.8145
68	G	A	-0.9169
69	T	A	-0.8312
70	S	A	-0.7204
71	A	A	0.0000
72	S	A	-0.6268
73	L	A	0.0000
74	A	A	-0.5749
75	I	A	0.0000
76	S	A	-1.7905
77	G	A	-1.6002
78	L	A	0.0000
79	Q	A	-2.0025
80	S	A	-1.5886
81	E	A	-2.4748
82	D	A	0.0000
83	E	A	-1.9956
84	G	A	-1.3853
85	D	A	-1.0083
86	Y	A	0.0000
87	Y	A	0.2967
88	C	A	0.0000
89	V	A	0.0000
90	A	A	0.0000
91	W	A	0.6015
92	D	A	0.0000
93	D	A	-1.9079
94	S	A	-0.5342
95	L	A	0.3373
96	N	A	-1.1730
97	A	A	-0.1194
98	A	A	0.5481
99	V	A	1.8864
100	F	A	2.2184
101	G	A	0.0000
102	T	A	0.4833
103	G	A	0.0000
104	T	A	0.0000
105	Q	A	-1.6085
106	L	A	0.0000
107	T	A	-0.6208
108	V	A	-0.2890
109	L	A	1.3020

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	-0.0864	4.6024
4.5	-0.1423	4.6024
5.0	-0.2099	4.6024
5.5	-0.2798	4.6024
6.0	-0.3429	4.6024
6.5	-0.391	4.6024
7.0	-0.4219	4.6024
7.5	-0.4408	4.6024
8.0	-0.4521	4.6024
8.5	-0.456	4.6023
9.0	-0.4494	4.6023