Project name: 1d8422aaaf61bb

Chain sequence(s)	A: LGEMKSAGRSYVKLGQKINLQINVPQKTRLQLELSSGVELLSTASVLRPCRSSTAQVDIVVMLQVRKQPGKSLSHDKSREDELTESTNQIQLDRIEWYIE
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d8422aaaf61bb/tmp/folded.pdb                 (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)

• Minimal score value: -5.3256
• Maximal score value: 0.8875
• Average score: -1.4235
• Total score value: -142.3533

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	L	A	0.8875
2	G	A	-0.8323
3	E	A	-1.4818
4	M	A	-0.5321
5	K	A	-1.1930
6	S	A	-1.5476
7	A	A	-1.3667
8	G	A	-1.8049
9	R	A	-2.6162
10	S	A	-1.2622
11	Y	A	-0.5830
12	V	A	0.0000
13	K	A	-2.1447
14	L	A	-1.9301
15	G	A	-1.6837
16	Q	A	-2.4195
17	K	A	-2.3923
18	I	A	-1.6387
19	N	A	-1.7499
20	L	A	-1.1833
21	Q	A	-1.6230
22	I	A	0.0000
23	N	A	-1.3628
24	V	A	0.0000
25	P	A	-1.5193
26	Q	A	-2.1609
27	K	A	-2.8789
28	T	A	-2.3171
29	R	A	-2.2853
30	L	A	-0.9376
31	Q	A	-0.9014
32	L	A	-0.8778
33	E	A	-1.4576
34	L	A	-0.8464
35	S	A	-1.2556
36	S	A	-1.0398
37	G	A	0.0000
38	V	A	0.0000
39	E	A	-0.8130
40	L	A	0.2015
41	L	A	0.2788
42	S	A	0.0118
43	T	A	-0.0065
44	A	A	0.1124
45	S	A	0.0798
46	V	A	0.5074
47	L	A	0.3011
48	R	A	-1.7262
49	P	A	-1.5523
50	C	A	-1.6232
51	R	A	-2.2914
52	S	A	-1.2022
53	S	A	-0.7971
54	T	A	-0.7440
55	A	A	-0.7565
56	Q	A	-1.7229
57	V	A	0.0000
58	D	A	-1.4703
59	I	A	0.0000
60	V	A	0.0000
61	V	A	0.0000
62	M	A	-0.8268
63	L	A	0.0000
64	Q	A	-1.2264
65	V	A	0.0000
66	R	A	-1.9491
67	K	A	-2.1473
68	Q	A	-1.9700
69	P	A	-1.6361
70	G	A	-1.5863
71	K	A	-2.2125
72	S	A	-1.3655
73	L	A	-1.1792
74	S	A	-1.5576
75	H	A	-2.9666
76	D	A	-3.8795
77	K	A	-4.5705
78	S	A	-3.6362
79	R	A	-5.0421
80	E	A	-5.3256
81	D	A	-4.6009
82	E	A	-4.0533
83	L	A	-3.0274
84	T	A	-2.4892
85	E	A	-2.6129
86	S	A	-1.4772
87	T	A	-1.1803
88	N	A	-1.9780
89	Q	A	-1.7137
90	I	A	0.0000
91	Q	A	-1.5901
92	L	A	0.0000
93	D	A	-2.5307
94	R	A	-2.9420
95	I	A	0.0000
96	E	A	-1.4799
97	W	A	0.0000
98	Y	A	-1.2977
99	I	A	-1.7183
100	E	A	-2.4336

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	-1.7576	1.7983
4.5	-1.8446	1.6764
5.0	-1.9533	1.505
5.5	-2.0626	1.3131
6.0	-2.1488	1.1302
6.5	-2.1944	0.9866
7.0	-2.1953	0.9016
7.5	-2.162	0.8641
8.0	-2.1083	0.8505
8.5	-2.0403	0.846
9.0	-1.9603	0.8445