Project name: 1b8456d9a0608fc

Chain sequence(s)	A: KGPKTKIEDTLLGHDCKPYMGESADYANLRCILMRAKKGLTQECFDLPATQRGIFQRIVESASRSSYELSSITEEKWSFMFAHNDDLGHGDEAAKDVKEI
Selected Chain(s)	A
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 A 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                                          (00:04:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1b8456d9a0608fc/tmp/folded.pdb                (00:04:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:50)

• Minimal score value: -4.3291
• Maximal score value: 1.0792
• Average score: -1.4637
• Total score value: -146.3658

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	K	A	-2.2931
2	G	A	-1.9173
3	P	A	-2.0134
4	K	A	-3.2733
5	T	A	-2.3775
6	K	A	-3.2564
7	I	A	-2.2487
8	E	A	-2.7248
9	D	A	-2.8994
10	T	A	-1.8671
11	L	A	-1.0882
12	L	A	-0.6115
13	G	A	-1.2798
14	H	A	-1.9257
15	D	A	-2.3987
16	C	A	-1.3229
17	K	A	-1.6705
18	P	A	-0.4487
19	Y	A	1.0792
20	M	A	1.0597
21	G	A	0.1243
22	E	A	-0.2767
23	S	A	-0.3839
24	A	A	-0.6884
25	D	A	-1.1817
26	Y	A	-0.2118
27	A	A	0.0000
28	N	A	-0.5053
29	L	A	0.0000
30	R	A	-0.5249
31	C	A	-0.5274
32	I	A	0.0000
33	L	A	0.0000
34	M	A	-1.0263
35	R	A	-1.7241
36	A	A	-1.5370
37	K	A	-1.9155
38	K	A	-2.2937
39	G	A	-1.5222
40	L	A	-1.1869
41	T	A	-1.1102
42	Q	A	-1.6500
43	E	A	-1.9417
44	C	A	0.0000
45	F	A	-0.1296
46	D	A	-1.9068
47	L	A	0.0000
48	P	A	-0.7005
49	A	A	-0.6004
50	T	A	-0.4815
51	Q	A	-1.0976
52	R	A	-1.8336
53	G	A	-1.2559
54	I	A	-0.5045
55	F	A	-0.8002
56	Q	A	-2.0143
57	R	A	-2.1235
58	I	A	0.0000
59	V	A	-0.9048
60	E	A	-2.2206
61	S	A	-1.8957
62	A	A	0.0000
63	S	A	-1.7599
64	R	A	-2.3578
65	S	A	-1.6263
66	S	A	-0.8839
67	Y	A	-0.7063
68	E	A	-1.8764
69	L	A	-0.6777
70	S	A	-1.1128
71	S	A	-1.0173
72	I	A	0.0000
73	T	A	-1.6741
74	E	A	-2.8269
75	E	A	-2.8185
76	K	A	-1.5121
77	W	A	0.0000
78	S	A	-1.2632
79	F	A	-0.7754
80	M	A	-0.9574
81	F	A	0.0000
82	A	A	-0.9014
83	H	A	-2.0015
84	N	A	-2.1478
85	D	A	-3.1202
86	D	A	-3.4552
87	L	A	-2.5916
88	G	A	-2.1086
89	H	A	-2.8654
90	G	A	-2.9433
91	D	A	-3.5172
92	E	A	-4.3291
93	A	A	-3.4590
94	A	A	-3.2537
95	K	A	-4.1869
96	D	A	-3.8184
97	V	A	0.0000
98	K	A	-3.2109
99	E	A	-2.5636
100	I	A	-0.0150

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	-1.1592	3.2548
4.5	-1.304	3.0042
5.0	-1.4813	2.6926
5.5	-1.6554	2.3608
6.0	-1.7955	2.0386
6.5	-1.8872	1.9381
7.0	-1.9326	2.0539
7.5	-1.9453	2.1802
8.0	-1.9381	2.3099
8.5	-1.9146	2.4391
9.0	-1.8703	2.5626