Project name: kartik

Chain sequence(s)	A: GVGIYLGLVGSGLVTAFVLTKLLKGIKLI; C: GVGIYLGLVGSGLVTAFVLTKLLKGIKLI; B: GVGIYLGLVGSGLVTAFVLTKLLKGIKLI; E: GVGIYLGLVGSGLVTAFVLTKLLKGIKLI; D: GVGIYLGLVGSGLVTAFVLTKLLKGIKLI; F: GVGIYLGLVGSGLVTAFVLTKLLKGIKLI
Selected Chain(s)	A,C,B,E,D,F
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 all 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                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/10e381b8354dc0a/tmp/folded.pdb                (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:23)

• Minimal score value: -1.838
• Maximal score value: 3.0244
• Average score: 1.0425
• Total score value: 181.3942

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	G	A	1.1245
2	V	A	2.3332
3	G	A	1.6174
4	I	A	2.4092
5	Y	A	2.5784
6	L	A	2.3536
7	G	A	1.4145
8	L	A	1.3839
9	V	A	0.0000
10	G	A	0.7604
11	S	A	0.8935
12	G	A	0.5933
13	L	A	1.1111
14	V	A	1.6353
15	T	A	1.2870
16	A	A	0.0000
17	F	A	2.3710
18	V	A	0.0000
19	L	A	1.4338
20	T	A	0.9446
21	K	A	0.0486
22	L	A	1.2082
23	L	A	0.0956
24	K	A	-1.6424
25	G	A	-0.4681
26	I	A	0.3656
27	K	A	-0.5888
28	L	A	1.9446
29	I	A	2.5377
1	G	B	1.1876
2	V	B	2.4807
3	G	B	1.7487
4	I	B	2.5545
5	Y	B	3.0244
6	L	B	2.8142
7	G	B	1.6624
8	L	B	1.6462
9	V	B	1.9071
10	G	B	1.2108
11	S	B	1.1636
12	G	B	0.8389
13	L	B	1.7624
14	V	B	1.9630
15	T	B	1.4713
16	A	B	1.6221
17	F	B	2.5617
18	V	B	0.0000
19	L	B	1.3960
20	T	B	1.0299
21	K	B	0.4674
22	L	B	1.3105
23	L	B	-0.0226
24	K	B	-1.5653
25	G	B	-0.4148
26	I	B	0.3149
27	K	B	-0.6321
28	L	B	1.8740
29	I	B	2.5062
1	G	C	1.1666
2	V	C	2.3944
3	G	C	1.6976
4	I	C	2.6027
5	Y	C	2.6621
6	L	C	2.5328
7	G	C	1.5809
8	L	C	1.5140
9	V	C	0.0000
10	G	C	0.8672
11	S	C	1.0470
12	G	C	0.5996
13	L	C	1.1100
14	V	C	1.6386
15	T	C	1.2548
16	A	C	0.0000
17	F	C	2.3237
18	V	C	0.0000
19	L	C	1.2918
20	T	C	0.8334
21	K	C	0.0623
22	L	C	0.9151
23	L	C	-0.1328
24	K	C	-1.6920
25	G	C	-0.6221
26	I	C	0.1918
27	K	C	-0.6455
28	L	C	1.8441
29	I	C	2.5107
1	G	D	1.0043
2	V	D	2.2228
3	G	D	1.4437
4	I	D	2.1563
5	Y	D	2.4044
6	L	D	2.2564
7	G	D	1.2846
8	L	D	1.2573
9	V	D	0.0000
10	G	D	0.7301
11	S	D	0.8737
12	G	D	0.5399
13	L	D	1.0598
14	V	D	1.6000
15	T	D	1.2648
16	A	D	0.0000
17	F	D	2.2408
18	V	D	0.0000
19	L	D	1.1627
20	T	D	0.6927
21	K	D	-0.3180
22	L	D	0.7288
23	L	D	-0.2904
24	K	D	-1.7860
25	G	D	-0.6362
26	I	D	0.3796
27	K	D	-0.5332
28	L	D	1.9845
29	I	D	2.5676
1	G	E	1.0012
2	V	E	2.2317
3	G	E	1.4529
4	I	E	2.1179
5	Y	E	2.3793
6	L	E	2.3371
7	G	E	1.2939
8	L	E	1.2314
9	V	E	0.0000
10	G	E	0.7771
11	S	E	0.9077
12	G	E	0.5838
13	L	E	1.1300
14	V	E	1.6405
15	T	E	1.2905
16	A	E	0.0000
17	F	E	2.3493
18	V	E	0.0000
19	L	E	1.3017
20	T	E	0.8721
21	K	E	0.1243
22	L	E	0.9183
23	L	E	-0.1167
24	K	E	-1.7125
25	G	E	-0.7333
26	I	E	0.2425
27	K	E	-0.6402
28	L	E	1.8680
29	I	E	2.5369
1	G	F	1.1055
2	V	F	2.3865
3	G	F	1.6372
4	I	F	2.3774
5	Y	F	2.7963
6	L	F	2.6936
7	G	F	1.5759
8	L	F	1.5116
9	V	F	1.7599
10	G	F	0.9997
11	S	F	1.0067
12	G	F	0.6284
13	L	F	1.1519
14	V	F	1.6701
15	T	F	1.3003
16	A	F	0.0000
17	F	F	2.3216
18	V	F	0.0000
19	L	F	1.2017
20	T	F	0.7655
21	K	F	-0.0542
22	L	F	0.8850
23	L	F	-0.1905
24	K	F	-1.8380
25	G	F	-0.7566
26	I	F	0.0302
27	K	F	-0.7158
28	L	F	1.7942
29	I	F	2.4955

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	1.0521	4.88
4.5	1.0549	4.8803
5.0	1.0633	4.8812
5.5	1.0855	4.8838
6.0	1.1333	4.8895
6.5	1.2123	4.8992
7.0	1.3153	4.9118
7.5	1.4307	4.9256
8.0	1.5507	4.9399
8.5	1.6718	4.9543
9.0	1.7919	4.9686