Project name: ec4KDFKTLCFVQ

Chain sequence(s)	C: SVKEKMKEYMDKLNELVLEASKAAGAAQAALQAKDFAKVQKELAKIDEIIKEMKKLQKEAKEELKDNPKAAKKLTEVADQQIAGIQQIKAQLEQQLKAAQ
Selected Chain(s)	C
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 C 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                                          (00:04:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/71bd383b5160907/tmp/folded.pdb                (00:04:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:44)

• Minimal score value: -4.7826
• Maximal score value: 0.2672
• Average score: -1.9752
• Total score value: -197.5154

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	S	C	-1.4603
2	V	C	-1.7190
3	K	C	-3.2538
4	E	C	-3.8969
5	K	C	-3.3964
6	M	C	-3.0301
7	K	C	-4.3571
8	E	C	-4.3923
9	Y	C	0.0000
10	M	C	-2.8475
11	D	C	-4.1700
12	K	C	-3.4825
13	L	C	0.0000
14	N	C	-2.7391
15	E	C	-2.9527
16	L	C	-1.8917
17	V	C	-1.2048
18	L	C	-0.7240
19	E	C	-1.8550
20	A	C	0.0000
21	S	C	-0.9744
22	K	C	-2.1178
23	A	C	0.0000
24	A	C	-0.9282
25	G	C	-1.3291
26	A	C	-1.3716
27	A	C	0.0000
28	Q	C	-2.0185
29	A	C	-1.3416
30	A	C	0.0000
31	L	C	0.0000
32	Q	C	-1.9795
33	A	C	-1.6912
34	K	C	-2.5728
35	D	C	-1.9562
36	F	C	-1.6670
37	A	C	-1.5649
38	K	C	-2.6039
39	V	C	0.0000
40	Q	C	-2.5971
41	K	C	-2.9680
42	E	C	-2.8178
43	L	C	0.0000
44	A	C	-2.2884
45	K	C	-2.5177
46	I	C	0.0000
47	D	C	-2.8532
48	E	C	-3.5478
49	I	C	0.0000
50	I	C	-2.6039
51	K	C	-3.7905
52	E	C	-3.5125
53	M	C	0.0000
54	K	C	-3.5774
55	K	C	-3.7028
56	L	C	-3.0474
57	Q	C	0.0000
58	K	C	-4.3629
59	E	C	-4.4783
60	A	C	0.0000
61	K	C	-4.7571
62	E	C	-4.7826
63	E	C	-3.8173
64	L	C	0.0000
65	K	C	-4.6066
66	D	C	-3.6027
67	N	C	-3.1025
68	P	C	-3.4261
69	K	C	-3.4146
70	A	C	0.0000
71	A	C	0.0000
72	K	C	-3.6820
73	K	C	-2.8863
74	L	C	0.0000
75	T	C	-2.8051
76	E	C	-3.0118
77	V	C	-1.4332
78	A	C	0.0000
79	D	C	-2.2967
80	Q	C	-2.2714
81	Q	C	-1.8311
82	I	C	0.0000
83	A	C	-1.3174
84	G	C	-1.0636
85	I	C	0.0000
86	Q	C	-1.5654
87	Q	C	-1.3060
88	I	C	0.2672
89	K	C	-1.0261
90	A	C	-1.3808
91	Q	C	-2.0236
92	L	C	0.0000
93	E	C	-2.3161
94	Q	C	-2.8420
95	Q	C	-2.6013
96	L	C	0.0000
97	K	C	-2.9358
98	A	C	-1.7624
99	A	C	-1.8122
100	Q	C	-1.9472

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	-2.1451	1.501
4.5	-2.2704	1.4893
5.0	-2.4273	1.4726
5.5	-2.5769	1.4553
6.0	-2.6684	1.4433
6.5	-2.6597	1.4423
7.0	-2.5484	1.4542
7.5	-2.3683	1.4751
8.0	-2.1535	1.5003
8.5	-1.9198	1.5272
9.0	-1.6719	1.5545