Project name: d3e460f875d34b2

Chain sequence(s)	A: GIVEQCCTSICSLYQLENYCN; C: GIVEQCCTSICSLYQLENYCN; B: FVNQHLCGSHLVEALYLVCGERGFFYTPKT; E: GIVEQCCTSICSLYQLENYCN; D: FVNQHLCGSHLVEALYLVCGERGFFYTPKT; G: GIVEQCCTSICSLYQLENYCN; F: FVNQHLCGSHLVEALYLVCGERGFFYTPKT; I: GIVEQCCTSICSLYQLENYCN; H: FVNQHLCGSHLVEALYLVCGERGFFYTPKT; K: GIVEQCCTSICSLYQLENYCN; J: FVNQHLCGSHLVEALYLVCGERGFFYTPKT; L: FVNQHLCGSHLVEALYLVCGERGFFYTPKT
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,L
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d3e460f875d34b2/tmp/folded.pdb                (00:05:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:18)

• Minimal score value: -3.2573
• Maximal score value: 1.9883
• Average score: -0.5387
• Total score value: -164.8462

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	-1.5346
2	I	A	0.0000
3	V	A	-1.5037
4	E	A	-2.4716
5	Q	A	-1.1239
6	C	A	0.0000
7	C	A	-0.1899
8	T	A	0.2711
9	S	A	0.7495
10	I	A	1.8744
11	C	A	0.0000
12	S	A	0.8838
13	L	A	1.5815
14	Y	A	0.8302
15	Q	A	-0.4101
16	L	A	-0.1651
17	E	A	-1.5923
18	N	A	-1.8355
19	Y	A	-0.9575
20	C	A	-1.2977
21	N	A	-1.8123
1	F	B	1.7317
2	V	B	0.5799
3	N	B	-1.1559
4	Q	B	-1.8775
5	H	B	-1.1661
6	L	B	-0.5740
7	C	B	0.0000
8	G	B	-0.9454
9	S	B	-0.8211
10	H	B	-0.6629
11	L	B	0.0000
12	V	B	0.0000
13	E	B	-1.4286
14	A	B	-0.4000
15	L	B	0.0000
16	Y	B	0.0000
17	L	B	-0.3890
18	V	B	0.0416
19	C	B	0.0000
20	G	B	-1.4668
21	E	B	-3.0050
22	R	B	-3.2573
23	G	B	0.0000
24	F	B	0.0000
25	F	B	1.5899
26	Y	B	0.0000
27	T	B	-0.7964
28	P	B	-1.8653
29	K	B	-2.5580
30	T	B	-1.3061
1	G	C	-1.5950
2	I	C	0.0000
3	V	C	-1.6023
4	E	C	-2.6332
5	Q	C	-1.5413
6	C	C	0.0000
7	C	C	-0.3827
8	T	C	0.0397
9	S	C	0.4039
10	I	C	1.4298
11	C	C	0.0000
12	S	C	0.8148
13	L	C	1.6450
14	Y	C	0.9450
15	Q	C	-0.2983
16	L	C	-0.0010
17	E	C	-1.3441
18	N	C	-1.6511
19	Y	C	-0.5975
20	C	C	-1.0123
21	N	C	-1.6307
1	F	D	1.8012
2	V	D	0.6956
3	N	D	-1.1160
4	Q	D	-1.8888
5	H	D	-1.1999
6	L	D	-0.6414
7	C	D	0.0000
8	G	D	0.0000
9	S	D	-1.0528
10	H	D	-0.7099
11	L	D	0.0000
12	V	D	0.0000
13	E	D	-1.1329
14	A	D	-0.1897
15	L	D	0.0000
16	Y	D	-0.2782
17	L	D	-0.1922
18	V	D	0.2585
19	C	D	0.0000
20	G	D	-1.2158
21	E	D	-3.1188
22	R	D	-3.2281
23	G	D	0.0000
24	F	D	0.0000
25	F	D	1.9783
26	Y	D	0.0000
27	T	D	-0.7599
28	P	D	-1.8027
29	K	D	-2.3737
30	T	D	-1.3088
1	G	E	-1.5318
2	I	E	0.0000
3	V	E	-1.3742
4	E	E	-2.4144
5	Q	E	-1.1378
6	C	E	0.0000
7	C	E	-0.1281
8	T	E	0.2451
9	S	E	0.7154
10	I	E	1.7895
11	C	E	0.0000
12	S	E	0.8483
13	L	E	1.4978
14	Y	E	0.7688
15	Q	E	-0.5100
16	L	E	0.0000
17	E	E	-1.6795
18	N	E	-1.8963
19	Y	E	-1.0598
20	C	E	-1.3525
21	N	E	-1.8523
1	F	F	1.7809
2	V	F	0.5265
3	N	F	-1.0565
4	Q	F	-1.7654
5	H	F	-1.0968
6	L	F	-0.6244
7	C	F	-0.5626
8	G	F	-0.7464
9	S	F	-0.6937
10	H	F	-0.3436
11	L	F	0.1360
12	V	F	0.0000
13	E	F	-0.7583
14	A	F	0.0305
15	L	F	0.0000
16	Y	F	-0.3004
17	L	F	-0.2475
18	V	F	0.0161
19	C	F	0.0000
20	G	F	-1.4360
21	E	F	-2.9505
22	R	F	-3.1817
23	G	F	0.0000
24	F	F	0.0000
25	F	F	1.3188
26	Y	F	0.0000
27	T	F	-0.8882
28	P	F	-1.9196
29	K	F	-2.5715
30	T	F	-1.3067
1	G	G	-1.5018
2	I	G	0.0000
3	V	G	-1.4448
4	E	G	-2.4670
5	Q	G	-1.1448
6	C	G	0.0000
7	C	G	-0.2022
8	T	G	0.2455
9	S	G	0.7709
10	I	G	1.9634
11	C	G	0.0000
12	S	G	0.8592
13	L	G	1.5234
14	Y	G	0.7736
15	Q	G	-0.5199
16	L	G	0.0000
17	E	G	-1.6004
18	N	G	-1.8098
19	Y	G	-0.7145
20	C	G	-1.1006
21	N	G	-1.6798
1	F	H	1.6473
2	V	H	0.4428
3	N	H	-1.0905
4	Q	H	-1.8265
5	H	H	-1.1680
6	L	H	-0.4734
7	C	H	-0.5829
8	G	H	-0.7975
9	S	H	0.0000
10	H	H	-0.5094
11	L	H	-0.0157
12	V	H	0.0000
13	E	H	-1.3830
14	A	H	-0.4430
15	L	H	0.0000
16	Y	H	-0.3886
17	L	H	-0.4236
18	V	H	0.0549
19	C	H	-1.2871
20	G	H	-1.1911
21	E	H	-3.1211
22	R	H	-3.2215
23	G	H	0.0000
24	F	H	0.0000
25	F	H	1.6977
26	Y	H	0.7132
27	T	H	-0.7254
28	P	H	-1.6863
29	K	H	-2.3215
30	T	H	-1.3141
1	G	I	-1.4935
2	I	I	0.0000
3	V	I	-1.2941
4	E	I	-2.4200
5	Q	I	-1.2479
6	C	I	0.0000
7	C	I	-0.2478
8	T	I	0.1030
9	S	I	0.5347
10	I	I	1.5385
11	C	I	0.0000
12	S	I	0.8105
13	L	I	1.5353
14	Y	I	0.7853
15	Q	I	-0.5437
16	L	I	-0.2401
17	E	I	-1.6009
18	N	I	-1.8632
19	Y	I	-0.8319
20	C	I	-1.1121
21	N	I	-1.7177
1	F	J	1.7936
2	V	J	0.6902
3	N	J	-0.9841
4	Q	J	-1.8045
5	H	J	-1.0562
6	L	J	-0.6724
7	C	J	-0.6768
8	G	J	0.0000
9	S	J	-0.7683
10	H	J	-0.5305
11	L	J	0.0000
12	V	J	0.0000
13	E	J	-1.0111
14	A	J	-0.1633
15	L	J	0.0000
16	Y	J	-0.1785
17	L	J	-0.0863
18	V	J	0.3443
19	C	J	-1.1486
20	G	J	-0.8259
21	E	J	-2.7896
22	R	J	-3.1094
23	G	J	0.0000
24	F	J	0.0000
25	F	J	1.9883
26	Y	J	0.0000
27	T	J	-0.6752
28	P	J	-1.7511
29	K	J	-2.3364
30	T	J	-1.2854
1	G	K	-1.5566
2	I	K	0.0000
3	V	K	-1.4740
4	E	K	-2.5215
5	Q	K	-1.3972
6	C	K	0.0000
7	C	K	-0.4659
8	T	K	-0.0645
9	S	K	0.3154
10	I	K	1.1531
11	C	K	0.0000
12	S	K	0.6593
13	L	K	1.3974
14	Y	K	0.7489
15	Q	K	-0.5606
16	L	K	0.0000
17	E	K	-1.7093
18	N	K	-1.9021
19	Y	K	-0.9470
20	C	K	-1.2845
21	N	K	-1.7539
1	F	L	1.6858
2	V	L	0.3640
3	N	L	-1.2182
4	Q	L	-1.8428
5	H	L	-1.1068
6	L	L	-0.6533
7	C	L	-0.6554
8	G	L	-0.7353
9	S	L	-0.6282
10	H	L	-0.4782
11	L	L	0.0332
12	V	L	0.0000
13	E	L	-0.7477
14	A	L	-0.0611
15	L	L	0.0000
16	Y	L	0.0000
17	L	L	-0.0378
18	V	L	-0.0912
19	C	L	0.0000
20	G	L	-1.4186
21	E	L	-2.8734
22	R	L	-3.1886
23	G	L	0.0000
24	F	L	0.0000
25	F	L	1.9080
26	Y	L	0.8161
27	T	L	-0.6728
28	P	L	-1.7682
29	K	L	-2.3574
30	T	L	-1.3125

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	-0.0971	4.677
4.5	-0.1503	4.677
5.0	-0.2275	4.677
5.5	-0.3143	4.677
6.0	-0.3948	4.677
6.5	-0.4535	4.677
7.0	-0.4801	4.677
7.5	-0.4782	4.677
8.0	-0.4605	4.6769
8.5	-0.4368	4.6769
9.0	-0.4113	4.6767