Project name: aa0a0bdddff599e

Chain sequence(s)	A: PALPCPDGSLCDWATDPRACCLEGQLLLLERLLGPELEERLKKLLAGLPPEELRARLRERLAAVLAELLASGVLAPDADIRDPAALAPIRGAFLARLEAE
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]                                                (00:00:00)
[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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aa0a0bdddff599e/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)

• Minimal score value: -4.3266
• Maximal score value: 1.2749
• Average score: -1.1368
• Total score value: -113.6849

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	P	A	-1.0595
2	A	A	-0.2956
3	L	A	-0.2916
4	P	A	-0.4956
5	C	A	0.0000
6	P	A	-1.3618
7	D	A	-2.0079
8	G	A	-1.1617
9	S	A	-0.5001
10	L	A	0.4913
11	C	A	0.0000
12	D	A	-2.0064
13	W	A	0.0000
14	A	A	-1.2731
15	T	A	-1.2724
16	D	A	-1.5297
17	P	A	-1.7821
18	R	A	-2.4968
19	A	A	-1.0805
20	C	A	0.0000
21	C	A	-0.3389
22	L	A	-0.2131
23	E	A	-0.8290
24	G	A	0.0000
25	Q	A	0.0000
26	L	A	-0.3786
27	L	A	-0.3112
28	L	A	0.0000
29	L	A	0.0000
30	E	A	-2.1614
31	R	A	-2.1859
32	L	A	0.0000
33	L	A	0.0000
34	G	A	-2.0693
35	P	A	-2.4947
36	E	A	-3.1227
37	L	A	0.0000
38	E	A	-3.9813
39	E	A	-4.3266
40	R	A	-3.5686
41	L	A	0.0000
42	K	A	-3.4698
43	K	A	-3.0429
44	L	A	-1.5645
45	L	A	-1.1680
46	A	A	-0.9053
47	G	A	-0.5508
48	L	A	-0.3287
49	P	A	-1.0785
50	P	A	-1.6676
51	E	A	-2.7296
52	E	A	-2.2536
53	L	A	0.0000
54	R	A	-2.4623
55	A	A	-2.3580
56	R	A	-2.5610
57	L	A	-1.9079
58	R	A	-2.5361
59	E	A	-3.0532
60	R	A	-1.8911
61	L	A	0.0000
62	A	A	-1.7503
63	A	A	-1.3973
64	V	A	0.0000
65	L	A	0.0000
66	A	A	-0.8845
67	E	A	-1.5379
68	L	A	0.0000
69	L	A	-0.0827
70	A	A	-0.3985
71	S	A	-0.2448
72	G	A	0.1243
73	V	A	1.2749
74	L	A	0.0000
75	A	A	-0.3382
76	P	A	-1.1237
77	D	A	-2.2347
78	A	A	-1.3773
79	D	A	-1.9179
80	I	A	0.0000
81	R	A	-2.7427
82	D	A	-2.3214
83	P	A	-1.5106
84	A	A	-0.7317
85	A	A	-0.6926
86	L	A	0.0000
87	A	A	-0.4928
88	P	A	-0.0088
89	I	A	0.0000
90	R	A	-0.9770
91	G	A	-0.6727
92	A	A	-0.8969
93	F	A	0.0000
94	L	A	-0.7580
95	A	A	-1.2546
96	R	A	-1.9500
97	L	A	0.0000
98	E	A	-2.6050
99	A	A	-1.9948
100	E	A	-2.5530

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3863	2.9073
4.5	-0.5202	2.752
5.0	-0.6908	2.5777
5.5	-0.8751	2.3984
6.0	-1.0478	2.2259
6.5	-1.1845	2.0718
7.0	-1.2729	1.9435
7.5	-1.3207	1.8427
8.0	-1.3429	1.7678
8.5	-1.3484	1.7131
9.0	-1.3396	1.6757