Project name: 51p

Chain sequence(s)	C: MKELTEEIKKALKEALKLETKVRQKMYEKGVEIPEIEKIDGTKLSLSELLKKQIEDLKTLLEHAKKNNVLTEEEIKEMEEIIKKLEELREKAEKLEKELK
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                                          (00:06:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/71aea5f04367f6c/tmp/folded.pdb                (00:06:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:51)

• Minimal score value: -4.4507
• Maximal score value: 0.0
• Average score: -1.9999
• Total score value: -199.9905

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	C	-0.3888
2	K	C	-2.5858
3	E	C	-3.2663
4	L	C	-2.4703
5	T	C	-2.5728
6	E	C	-3.9470
7	E	C	-4.2015
8	I	C	0.0000
9	K	C	-4.0267
10	K	C	-4.1178
11	A	C	0.0000
12	L	C	-2.3876
13	K	C	-3.5582
14	E	C	-3.0225
15	A	C	0.0000
16	L	C	-1.1370
17	K	C	-2.4000
18	L	C	0.0000
19	E	C	-1.3773
20	T	C	-1.4181
21	K	C	-1.6346
22	V	C	0.0000
23	R	C	-1.3902
24	Q	C	-1.9205
25	K	C	-1.8556
26	M	C	0.0000
27	Y	C	-1.1195
28	E	C	-2.5527
29	K	C	-2.9820
30	G	C	-1.8020
31	V	C	-1.6569
32	E	C	-1.8972
33	I	C	-0.6647
34	P	C	-1.0428
35	E	C	-1.6831
36	I	C	-0.1168
37	E	C	-2.0341
38	K	C	-2.3205
39	I	C	-1.1032
40	D	C	-2.1479
41	G	C	-1.5296
42	T	C	-1.2976
43	K	C	-2.0877
44	L	C	-1.0349
45	S	C	-0.6167
46	L	C	-0.6538
47	S	C	0.0000
48	E	C	-1.2995
49	L	C	-0.7690
50	L	C	0.0000
51	K	C	-2.3103
52	K	C	-1.8635
53	Q	C	-1.5209
54	I	C	0.0000
55	E	C	-2.8505
56	D	C	-2.1298
57	L	C	0.0000
58	K	C	-2.4088
59	T	C	-1.9528
60	L	C	0.0000
61	L	C	0.0000
62	E	C	-3.1285
63	H	C	-2.5585
64	A	C	0.0000
65	K	C	-3.2802
66	K	C	-3.2983
67	N	C	-2.7209
68	N	C	-2.8311
69	V	C	0.0000
70	L	C	-1.7015
71	T	C	-2.2278
72	E	C	-3.5966
73	E	C	-3.8819
74	E	C	-3.0357
75	I	C	-3.2881
76	K	C	-4.4485
77	E	C	-4.4507
78	M	C	0.0000
79	E	C	-3.8849
80	E	C	-4.2041
81	I	C	-3.0758
82	I	C	0.0000
83	K	C	-3.9279
84	K	C	-3.1239
85	L	C	0.0000
86	E	C	-3.6694
87	E	C	-4.0479
88	L	C	0.0000
89	R	C	-3.4625
90	E	C	-4.1610
91	K	C	-3.6991
92	A	C	0.0000
93	E	C	-3.6643
94	K	C	-3.6785
95	L	C	-2.2762
96	E	C	-2.3541
97	K	C	-3.3624
98	E	C	-2.8599
99	L	C	-0.8922
100	K	C	-2.0707

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	-2.2598	1.474
4.5	-2.4324	1.145
5.0	-2.6648	0.719
5.5	-2.8996	0.2702
6.0	-3.0647	0.0
6.5	-3.1025	0.0
7.0	-3.0029	0.0
7.5	-2.8048	0.0
8.0	-2.5569	0.0
8.5	-2.2887	0.0
9.0	-2.0136	0.1926