Project name: 3ed81165bc0b0b7

Chain sequence(s)	A: KGCELYVQLHGIQQVLKDCIVHLCISKPERPKFLREHFEKLEKEENRQILARQKSN; C: KGCELYVQLHGIQQVLKDCIVHLCISKPERPKFLREHFEKLEKEENRQILARQKSNS; B: KGCELYVQLHGIQQVLKDCIVHLCISKPERPKFLREHFEKLEKEENRQILARQKSNS; D: KGCELYVQLHGIQQVLKDCIVHLCISKPERPKFLREHFEKLEKEENRQILARQK
Selected Chain(s)	A,C,B,D
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:07:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3ed81165bc0b0b7/tmp/folded.pdb                (00:07:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:29)

• Minimal score value: -4.1987
• Maximal score value: 1.8719
• Average score: -1.4917
• Total score value: -334.1376

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
16	K	A	-2.1132
17	G	A	-1.6344
18	C	A	-1.2593
19	E	A	-2.4275
20	L	A	-1.4393
21	Y	A	0.0000
22	V	A	0.0000
23	Q	A	-1.6366
24	L	A	-0.0689
25	H	A	-0.7247
26	G	A	-1.0372
27	I	A	0.0000
28	Q	A	-2.2515
29	Q	A	-2.4101
30	V	A	-1.1697
31	L	A	-1.3465
32	K	A	-2.2342
33	D	A	-1.5245
34	C	A	0.0000
35	I	A	0.1676
36	V	A	0.7402
37	H	A	0.1006
38	L	A	0.0000
39	C	A	0.6783
40	I	A	1.8719
41	S	A	0.1810
42	K	A	-0.7720
43	P	A	-1.4889
44	E	A	-2.5512
45	R	A	-2.0916
46	P	A	-1.4648
48	K	A	-2.2942
49	F	A	-1.5681
50	L	A	0.0000
51	R	A	-2.3878
52	E	A	-2.6310
53	H	A	-1.8489
54	F	A	0.0000
55	E	A	-3.4059
56	K	A	-3.4456
57	L	A	-2.4563
58	E	A	-3.2466
59	K	A	-3.8062
60	E	A	-3.1331
61	E	A	-2.6786
62	N	A	-2.4815
63	R	A	-3.0182
64	Q	A	-2.4949
65	I	A	-1.6945
66	L	A	-0.7286
67	A	A	-1.8655
68	R	A	-3.1314
69	Q	A	-2.9656
70	K	A	-2.9319
71	S	A	-2.5467
72	N	A	-2.6527
16	K	B	-2.0821
17	G	B	-1.4846
18	C	B	-0.5223
19	E	B	-1.5604
20	L	B	0.3379
21	Y	B	0.0000
22	V	B	-0.5027
23	Q	B	-0.7526
24	L	B	1.0154
25	H	B	-0.4325
26	G	B	-0.6011
27	I	B	0.0000
28	Q	B	-2.3800
29	Q	B	-2.6423
30	V	B	-1.4348
31	L	B	0.0000
32	K	B	-2.4308
33	D	B	-2.2378
34	C	B	0.0000
35	I	B	0.1724
36	V	B	0.6915
37	H	B	0.2162
38	L	B	0.0000
39	C	B	0.5003
40	I	B	1.8312
41	S	B	0.4166
42	K	B	-0.3557
43	P	B	-1.2645
44	E	B	-2.2442
45	R	B	-1.8346
46	P	B	0.0000
48	K	B	-2.5237
49	F	B	-1.3733
50	L	B	0.0000
51	R	B	-2.5338
52	E	B	-2.5375
53	H	B	-1.6938
54	F	B	0.0000
55	E	B	-2.8797
56	K	B	-3.0384
57	L	B	-1.9929
58	E	B	-2.8108
59	K	B	-3.4759
60	E	B	-2.7970
61	E	B	-2.3222
62	N	B	-2.1700
63	R	B	-2.7316
64	Q	B	-2.1741
65	I	B	-1.3753
66	L	B	-0.9496
67	A	B	-2.0268
68	R	B	-3.3009
69	Q	B	-2.9638
70	K	B	-3.0248
71	S	B	-2.5222
72	N	B	-2.8313
73	S	B	-1.9810
16	K	C	-2.1668
17	G	C	-1.2428
18	C	C	0.0000
19	E	C	-1.6427
20	L	C	-1.2274
21	Y	C	0.0000
22	V	C	-0.5306
23	Q	C	-1.3552
24	L	C	-0.3907
25	H	C	-0.5664
26	G	C	-0.8696
27	I	C	0.0000
28	Q	C	-2.4959
29	Q	C	-2.6472
30	V	C	-1.2523
31	L	C	0.0000
32	K	C	-2.5027
33	D	C	-1.8543
34	C	C	0.0000
35	I	C	-0.1383
36	V	C	0.0821
37	H	C	0.0029
38	L	C	0.0000
39	C	C	0.2931
40	I	C	1.5491
41	S	C	0.1289
42	K	C	-0.8560
43	P	C	-1.5007
44	E	C	-2.5837
45	R	C	-2.2770
46	P	C	-1.5317
48	K	C	-2.2029
49	F	C	-1.2866
50	L	C	0.0000
51	R	C	-2.1863
52	E	C	-1.8572
53	H	C	-1.3348
54	F	C	0.0000
55	E	C	-2.8870
56	K	C	-3.2131
57	L	C	-2.0681
58	E	C	-3.3118
59	K	C	-3.9426
60	E	C	-4.0459
61	E	C	-3.5222
62	N	C	-3.0303
63	R	C	-3.6428
64	Q	C	-3.2023
65	I	C	-2.0610
66	L	C	-1.4382
67	A	C	-2.2609
68	R	C	-3.3017
69	Q	C	-2.7695
70	K	C	-2.7766
71	S	C	-2.1073
72	N	C	-2.7523
73	S	C	-1.5327
16	K	D	-1.7895
17	G	D	-1.4911
18	C	D	0.0000
19	E	D	-1.6599
20	L	D	0.4102
21	Y	D	0.0000
22	V	D	-0.4905
23	Q	D	-0.7296
24	L	D	0.9207
25	H	D	-0.3667
26	G	D	-0.7176
27	I	D	0.0000
28	Q	D	-2.4813
29	Q	D	-2.7254
30	V	D	-1.5056
31	L	D	0.0000
32	K	D	-2.7638
33	D	D	-2.5845
34	C	D	0.0000
35	I	D	-0.2246
36	V	D	0.2290
37	H	D	-0.0904
38	L	D	0.0000
39	C	D	0.4734
40	I	D	1.7753
41	S	D	0.2952
42	K	D	-0.6327
43	P	D	-1.0507
44	E	D	-1.3989
45	R	D	-1.9371
46	P	D	-1.4474
48	K	D	-2.5125
49	F	D	-1.5864
50	L	D	0.0000
51	R	D	-2.5745
52	E	D	-2.6715
53	H	D	-1.8049
54	F	D	0.0000
55	E	D	-3.0064
56	K	D	-3.3906
57	L	D	-2.7694
58	E	D	-3.4707
59	K	D	-4.1987
60	E	D	-4.1216
61	E	D	-3.4099
62	N	D	-2.7263
63	R	D	-3.2198
64	Q	D	-2.7240
65	I	D	-1.6032
66	L	D	-0.8893
67	A	D	-1.9033
68	R	D	-2.8884
69	Q	D	-2.7329
70	K	D	-2.7076

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	-2.1387	1.8796
4.5	-2.2258	1.8935
5.0	-2.3271	1.9268
5.5	-2.413	2.0161
6.0	-2.4526	2.1244
6.5	-2.4229	2.2232
7.0	-2.3262	2.31
7.5	-2.1875	2.3904
8.0	-2.0297	2.4678
8.5	-1.8639	2.5428
9.0	-1.6941	2.6124