Project name: 72f62bc4c281dd8

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD; C: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD; B: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD; E: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD; D: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD; G: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD; F: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD; H: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD
Selected Chain(s)	A,C,B,E,D,G,F,H
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:09:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72f62bc4c281dd8/tmp/folded.pdb                (00:09:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:45)

• Minimal score value: -4.5872
• Maximal score value: 2.9127
• Average score: -0.3884
• Total score value: -183.3228

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	M	A	1.2715
2	P	A	0.9599
3	L	A	1.5731
4	P	A	0.3511
5	P	A	-0.6537
6	H	A	-1.6166
7	P	A	0.0000
8	G	A	-1.4083
9	H	A	-0.8229
10	P	A	0.0000
11	G	A	0.0000
12	Y	A	0.0000
13	I	A	0.0000
14	N	A	-0.1271
15	F	A	0.0000
16	S	A	-0.1206
17	Y	A	0.0000
18	E	A	-0.1078
19	V	A	0.5085
20	L	A	0.9538
21	T	A	0.3694
22	P	A	-0.4780
23	L	A	-0.4487
24	K	A	-2.0085
25	W	A	-0.5523
26	Y	A	0.0000
27	Q	A	-1.0809
28	S	A	-0.8999
29	M	A	-0.0080
30	I	A	-0.6520
31	R	A	-2.1885
32	Q	A	-1.7071
33	P	A	-0.9135
34	P	A	0.3840
35	L	A	1.3718
36	S	A	1.0421
37	P	A	1.2975
38	I	A	2.8934
39	L	A	2.5127
40	P	A	1.0891
41	E	A	-0.0586
42	L	A	1.4581
43	P	A	-0.1075
44	L	A	0.1698
45	E	A	-0.6657
46	A	A	0.1939
47	W	A	0.8943
48	P	A	0.1240
49	A	A	-0.4023
50	T	A	-1.5077
51	D	A	-2.8984
52	K	A	-2.8019
53	T	A	-2.2924
54	K	A	-3.2167
55	R	A	0.0000
56	E	A	-3.7348
57	E	A	-3.1446
58	V	A	-1.0061
59	D	A	-2.0239
1	M	B	1.1941
2	P	B	1.2471
3	L	B	1.4666
4	P	B	0.4900
5	P	B	-0.5839
6	H	B	-1.5914
7	P	B	-1.4628
8	G	B	-1.2487
9	H	B	-1.3201
10	P	B	-0.6889
11	G	B	0.0000
12	Y	B	0.3162
13	I	B	0.0000
14	N	B	-0.0623
15	F	B	0.0812
16	S	B	-0.4704
17	Y	B	-0.2900
18	E	B	-0.4556
19	V	B	0.5336
20	L	B	1.3040
21	T	B	0.7428
22	P	B	0.8138
23	L	B	0.8632
24	K	B	-0.1875
25	W	B	0.0660
26	Y	B	0.0000
27	Q	B	-1.1397
28	S	B	-0.7416
29	M	B	-0.3217
30	I	B	-1.2274
31	R	B	-2.4871
32	Q	B	-2.1305
33	P	B	-0.9614
34	P	B	0.1168
35	L	B	1.3468
36	S	B	0.8459
37	P	B	0.9600
38	I	B	1.9164
39	L	B	1.2530
40	P	B	0.2727
41	E	B	-1.0996
42	L	B	0.4071
43	P	B	-0.3752
44	L	B	0.5854
45	E	B	-0.6604
46	A	B	0.1928
47	W	B	0.8978
48	P	B	0.2136
49	A	B	-0.1628
50	T	B	-1.1701
51	D	B	-2.3907
52	K	B	-2.5122
53	T	B	-2.0954
54	K	B	-3.1843
55	R	B	-3.4126
56	E	B	-3.3780
57	E	B	-2.4340
58	V	B	-0.5075
59	D	B	-2.0143
1	M	C	1.2472
2	P	C	1.2190
3	L	C	1.7095
4	P	C	0.4273
5	P	C	-0.5950
6	H	C	-1.3193
7	P	C	-1.3148
8	G	C	-1.1303
9	H	C	-0.8101
10	P	C	-0.4573
11	G	C	-0.0593
12	Y	C	0.1071
13	I	C	0.0000
14	N	C	-0.1774
15	F	C	0.0000
16	S	C	-0.2822
17	Y	C	-0.2961
18	E	C	-1.0372
19	V	C	0.8320
20	L	C	1.6100
21	T	C	0.9024
22	P	C	0.7970
23	L	C	0.6605
24	K	C	-0.9875
25	W	C	-0.2812
26	Y	C	0.0000
27	Q	C	-1.1927
28	S	C	-0.9418
29	M	C	-0.3390
30	I	C	-0.9740
31	R	C	-2.4723
32	Q	C	-2.0264
33	P	C	-1.0122
34	P	C	0.2633
35	L	C	1.2268
36	S	C	0.7796
37	P	C	0.7669
38	I	C	1.8616
39	L	C	1.7272
40	P	C	0.4708
41	E	C	-0.6169
42	L	C	1.2069
43	P	C	0.0789
44	L	C	0.9675
45	E	C	-0.4983
46	A	C	0.2554
47	W	C	0.9272
48	P	C	0.0994
49	A	C	-0.3412
50	T	C	-1.6313
51	D	C	-2.9568
52	K	C	-3.0830
53	T	C	-2.5659
54	K	C	-3.6808
55	R	C	-4.5872
56	E	C	-4.1827
57	E	C	-3.2798
58	V	C	-0.7197
59	D	C	-1.8804
1	M	D	1.2831
2	P	D	1.3154
3	L	D	1.6793
4	P	D	0.2510
5	P	D	-0.4645
6	H	D	-1.2574
7	P	D	-0.8223
8	G	D	-0.9840
9	H	D	-0.5381
10	P	D	-0.1883
11	G	D	0.0363
12	Y	D	0.3094
13	I	D	0.3701
14	N	D	0.0000
15	F	D	0.4841
16	S	D	-0.4175
17	Y	D	-0.0465
18	E	D	-0.5043
19	V	D	0.1753
20	L	D	0.9313
21	T	D	0.8592
22	P	D	0.8632
23	L	D	1.3718
24	K	D	0.0856
25	W	D	0.4478
26	Y	D	0.6162
27	Q	D	-0.3550
28	S	D	-0.3570
29	M	D	0.0257
30	I	D	0.0990
31	R	D	-1.7547
32	Q	D	-1.5364
33	P	D	-0.6189
34	P	D	0.6348
35	L	D	1.4061
36	S	D	0.9524
37	P	D	1.2178
38	I	D	2.3927
39	L	D	1.5595
40	P	D	0.0447
41	E	D	-0.7663
42	L	D	0.7003
43	P	D	-0.2615
44	L	D	0.4496
45	E	D	-1.0217
46	A	D	-0.0165
47	W	D	0.7935
48	P	D	0.1335
49	A	D	-0.4285
50	T	D	-1.2601
51	D	D	-2.6762
52	K	D	-2.6799
53	T	D	-2.7268
54	K	D	-4.1316
55	R	D	-4.4819
56	E	D	-3.9974
57	E	D	-2.4730
58	V	D	-0.3953
59	D	D	-1.9211
1	M	E	1.2705
2	P	E	1.2350
3	L	E	1.5362
4	P	E	0.3367
5	P	E	-0.4566
6	H	E	-1.1071
7	P	E	-0.9754
8	G	E	-1.3545
9	H	E	-1.4254
10	P	E	-0.5317
11	G	E	-0.1124
12	Y	E	0.6009
13	I	E	1.2854
14	N	E	0.0000
15	F	E	0.8821
16	S	E	0.0835
17	Y	E	0.0739
18	E	E	-0.6801
19	V	E	0.1051
20	L	E	0.9735
21	T	E	0.7922
22	P	E	0.5576
23	L	E	1.1422
24	K	E	-0.2435
25	W	E	0.1132
26	Y	E	-0.0698
27	Q	E	-0.9447
28	S	E	-0.8887
29	M	E	-0.8430
30	I	E	-1.1004
31	R	E	-2.2900
32	Q	E	-1.6065
33	P	E	-0.7345
34	P	E	0.5039
35	L	E	1.4611
36	S	E	0.9709
37	P	E	1.2421
38	I	E	2.4319
39	L	E	1.4998
40	P	E	0.1938
41	E	E	-0.9442
42	L	E	0.2993
43	P	E	-0.5283
44	L	E	0.3709
45	E	E	-1.0634
46	A	E	-0.0152
47	W	E	0.7954
48	P	E	0.1339
49	A	E	-0.2963
50	T	E	-1.1015
51	D	E	-2.4932
52	K	E	-2.4520
53	T	E	-2.3300
54	K	E	-3.2433
55	R	E	-3.9505
56	E	E	-3.9121
57	E	E	-3.3295
58	V	E	-0.8801
59	D	E	-2.0758
1	M	F	1.2519
2	P	F	0.9481
3	L	F	1.5935
4	P	F	0.3683
5	P	F	-0.4688
6	H	F	-1.0540
7	P	F	-1.0033
8	G	F	-0.9030
9	H	F	-1.0498
10	P	F	-0.6130
11	G	F	0.2266
12	Y	F	0.6791
13	I	F	0.9935
14	N	F	0.0000
15	F	F	0.6724
16	S	F	-0.0757
17	Y	F	0.0000
18	E	F	-0.2824
19	V	F	0.5803
20	L	F	1.4502
21	T	F	0.0000
22	P	F	-0.0084
23	L	F	-0.2181
24	K	F	-1.8581
25	W	F	0.0000
26	Y	F	0.0000
27	Q	F	-2.0016
28	S	F	-1.5285
29	M	F	-0.9556
30	I	F	-1.2432
31	R	F	-2.7175
32	Q	F	-2.1623
33	P	F	-1.2490
34	P	F	0.0591
35	L	F	1.2281
36	S	F	0.7177
37	P	F	0.6509
38	I	F	1.6552
39	L	F	1.6617
40	P	F	0.4864
41	E	F	-0.6918
42	L	F	0.9357
43	P	F	-0.0135
44	L	F	0.3864
45	E	F	-0.5251
46	A	F	0.2551
47	W	F	0.9245
48	P	F	0.1311
49	A	F	-0.3632
50	T	F	-1.5382
51	D	F	-2.8981
52	K	F	-3.0104
53	T	F	-2.2217
54	K	F	-3.0491
55	R	F	-3.7198
56	E	F	-3.6230
57	E	F	-3.3562
58	V	F	-0.9378
59	D	F	-2.1172
1	M	G	1.1521
2	P	G	0.7904
3	L	G	0.9645
4	P	G	0.1181
5	P	G	-0.6576
6	H	G	-0.8063
7	P	G	0.0000
8	G	G	-0.6275
9	H	G	-0.3579
10	P	G	0.0000
11	G	G	0.5776
12	Y	G	0.8473
13	I	G	0.0000
14	N	G	-0.1714
15	F	G	0.1588
16	S	G	-0.1208
17	Y	G	0.0976
18	E	G	-0.4025
19	V	G	0.3287
20	L	G	1.0653
21	T	G	0.7660
22	P	G	0.1742
23	L	G	0.7392
24	K	G	-1.0442
25	W	G	-0.3906
26	Y	G	-0.2582
27	Q	G	-1.1575
28	S	G	-1.0006
29	M	G	-0.6115
30	I	G	-0.9020
31	R	G	-2.3480
32	Q	G	-1.9206
33	P	G	-0.9344
34	P	G	0.4191
35	L	G	1.3875
36	S	G	1.0465
37	P	G	1.3809
38	I	G	2.8467
39	L	G	2.3519
40	P	G	0.7232
41	E	G	-0.6388
42	L	G	1.1782
43	P	G	-0.0252
44	L	G	0.3635
45	E	G	-0.8399
46	A	G	0.2792
47	W	G	0.7849
48	P	G	0.2755
49	A	G	-0.1596
50	T	G	-1.1465
51	D	G	-2.6570
52	K	G	-2.6705
53	T	G	-2.6858
54	K	G	-3.4215
55	R	G	-3.3186
56	E	G	-3.4320
57	E	G	-2.6032
58	V	G	-0.4952
59	D	G	-1.9945
1	M	H	1.2646
2	P	H	0.9205
3	L	H	1.3916
4	P	H	0.3083
5	P	H	-0.4336
6	H	H	-0.9050
7	P	H	-0.5896
8	G	H	-0.6219
9	H	H	-0.4990
10	P	H	-0.1049
11	G	H	0.1200
12	Y	H	0.3615
13	I	H	0.0000
14	N	H	0.0000
15	F	H	0.3694
16	S	H	-0.0755
17	Y	H	0.0669
18	E	H	-0.4700
19	V	H	0.3120
20	L	H	1.0351
21	T	H	0.5403
22	P	H	-0.0717
23	L	H	0.2615
24	K	H	-1.1663
25	W	H	0.0000
26	Y	H	-0.0101
27	Q	H	-1.0161
28	S	H	-0.8273
29	M	H	0.0519
30	I	H	-0.1341
31	R	H	-1.9937
32	Q	H	-1.5079
33	P	H	-0.7480
34	P	H	0.5390
35	L	H	1.4383
36	S	H	1.0698
37	P	H	1.3296
38	I	H	2.9127
39	L	H	2.3667
40	P	H	0.7603
41	E	H	-0.5823
42	L	H	1.2020
43	P	H	-0.2115
44	L	H	0.4499
45	E	H	-1.0737
46	A	H	0.0400
47	W	H	0.8269
48	P	H	0.1875
49	A	H	-0.6026
50	T	H	-1.9158
51	D	H	-3.4367
52	K	H	-3.7117
53	T	H	-2.7272
54	K	H	-3.4715
55	R	H	-3.5692
56	E	H	-3.3789
57	E	H	-3.0728
58	V	H	-0.7727
59	D	H	-2.0157

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	0.6271	5.2304
4.5	0.5349	5.2037
5.0	0.4147	5.1628
5.5	0.2902	5.1143
6.0	0.187	5.0659
6.5	0.1243	5.0253
7.0	0.1043	5.0058
7.5	0.1129	5.0031
8.0	0.1361	5.0021
8.5	0.1685	5.0019
9.0	0.2084	5.0018