Project name: f3e62e2b8676822

Chain sequence(s)	A: KTYTLNITIKKTPDEVTVTISQENKHPDIQKIIDETLKKMEDEGWRSCVRESSGFTECRGYPDNKEKVEEYVEELIKKIKEKFPNTKVEKKEEDNTTTITITIED
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:04:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f3e62e2b8676822/tmp/folded.pdb                (00:04:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:28)

• Minimal score value: -4.6514
• Maximal score value: 0.0
• Average score: -1.988
• Total score value: -208.7368

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	K	A	-2.8213
2	T	A	-2.3158
3	Y	A	0.0000
4	T	A	-1.7690
5	L	A	0.0000
6	N	A	-0.9786
7	I	A	0.0000
8	T	A	-1.1217
9	I	A	0.0000
10	K	A	-2.5760
11	K	A	-2.1548
12	T	A	-1.5715
13	P	A	-1.4696
14	D	A	-2.0263
15	E	A	-1.7200
16	V	A	0.0000
17	T	A	-1.1316
18	V	A	0.0000
19	T	A	-0.5831
20	I	A	0.0000
21	S	A	-1.3344
22	Q	A	0.0000
23	E	A	-2.9196
24	N	A	-3.0644
25	K	A	-3.0731
26	H	A	-2.2781
27	P	A	-1.9745
28	D	A	-2.7684
29	I	A	0.0000
30	Q	A	-2.5653
31	K	A	-3.2616
32	I	A	0.0000
33	I	A	0.0000
34	D	A	-3.8381
35	E	A	-3.6785
36	T	A	0.0000
37	L	A	0.0000
38	K	A	-4.5767
39	K	A	-4.6514
40	M	A	0.0000
41	E	A	-4.5363
42	D	A	-4.5994
43	E	A	-4.2357
44	G	A	-2.7988
45	W	A	0.0000
46	R	A	-2.0651
47	S	A	-1.2940
48	C	A	-1.1887
49	V	A	-0.1406
50	R	A	-1.9928
51	E	A	-2.3184
52	S	A	-1.4769
53	S	A	-1.4714
54	G	A	-1.7332
55	F	A	-1.0202
56	T	A	0.0000
57	E	A	-0.7627
58	C	A	0.0000
59	R	A	-1.7127
60	G	A	0.0000
61	Y	A	-0.6041
62	P	A	-1.7279
63	D	A	-2.4865
64	N	A	-2.6409
65	K	A	-3.3039
66	E	A	-3.9116
67	K	A	-3.7080
68	V	A	0.0000
69	E	A	-4.3166
70	E	A	-4.3383
71	Y	A	-3.1810
72	V	A	0.0000
73	E	A	-4.0640
74	E	A	-3.6800
75	L	A	0.0000
76	I	A	-2.4799
77	K	A	-3.7575
78	K	A	-3.1409
79	I	A	0.0000
80	K	A	-3.5044
81	E	A	-3.8229
82	K	A	-3.5684
83	F	A	-3.1424
84	P	A	-2.5927
85	N	A	-3.0232
86	T	A	0.0000
87	K	A	-2.2112
88	V	A	-1.3177
89	E	A	-3.0333
90	K	A	-3.5895
91	K	A	-4.1488
92	E	A	-4.5136
93	E	A	-4.4360
94	D	A	-3.9194
95	N	A	-3.5167
96	T	A	-3.2156
97	T	A	0.0000
98	T	A	-2.4517
99	I	A	0.0000
100	T	A	-1.5896
101	I	A	0.0000
102	T	A	-1.6404
103	I	A	0.0000
104	E	A	-3.3309
105	D	A	-3.2570

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	-1.874	1.8162
4.5	-2.0496	1.6034
5.0	-2.2779	1.3547
5.5	-2.5159	1.0958
6.0	-2.712	0.8403
6.5	-2.8215	0.5924
7.0	-2.8325	0.3517
7.5	-2.7708	0.1177
8.0	-2.6696	0.0
8.5	-2.5454	0.0
9.0	-2.4011	0.0