Project name: 35r

Chain sequence(s)	A: MNIDIDLQADDNVPADYKSAFLNSKSDIESALENDSVLSATVSDLEATVRLFKDENNELRLEVTINNINFKDGVSPAIRGEIKEQVKIVIKNTVIQVLPD
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d84260b3c5734bd/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)

• Minimal score value: -3.6253
• Maximal score value: 0.9187
• Average score: -1.3092
• Total score value: -130.9186

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	A	-1.5928
2	N	A	-2.2846
3	I	A	-2.0894
4	D	A	-3.0623
5	I	A	0.0000
6	D	A	-1.9348
7	L	A	-1.1829
8	Q	A	-1.3921
9	A	A	-1.2773
10	D	A	-2.0291
11	D	A	-2.7844
12	N	A	-2.5595
13	V	A	0.0000
14	P	A	-1.3192
15	A	A	-1.3991
16	D	A	-2.0095
17	Y	A	-0.7699
18	K	A	-1.4323
19	S	A	-0.9407
20	A	A	-0.5114
21	F	A	0.0000
22	L	A	-0.5217
23	N	A	-1.3885
24	S	A	0.0000
25	K	A	-2.1053
26	S	A	-1.6701
27	D	A	-2.3126
28	I	A	0.0000
29	E	A	-2.3343
30	S	A	-1.9817
31	A	A	-1.8621
32	L	A	0.0000
33	E	A	-2.6496
34	N	A	-2.2021
35	D	A	-1.2375
36	S	A	-0.3307
37	V	A	0.7163
38	L	A	0.0000
39	S	A	-0.8936
40	A	A	-0.1452
41	T	A	-0.5994
42	V	A	0.0000
43	S	A	-1.5084
44	D	A	-2.2463
45	L	A	0.0000
46	E	A	-2.8685
47	A	A	0.0000
48	T	A	-1.5708
49	V	A	0.0000
50	R	A	-1.5516
51	L	A	0.0000
52	F	A	-2.0792
53	K	A	-3.0128
54	D	A	-2.8952
55	E	A	-3.3359
56	N	A	-3.3856
57	N	A	-3.6253
58	E	A	-3.1377
59	L	A	-1.8148
60	R	A	-1.9539
61	L	A	-1.1536
62	E	A	-1.6483
63	V	A	0.0000
64	T	A	-1.0871
65	I	A	-1.2109
66	N	A	-2.0672
67	N	A	-2.5081
68	I	A	-1.8210
69	N	A	-2.2541
70	F	A	-1.5248
71	K	A	-2.0563
72	D	A	-2.5104
73	G	A	-1.5830
74	V	A	0.0000
75	S	A	-0.4513
76	P	A	-0.4097
77	A	A	-0.0390
78	I	A	-0.1870
79	R	A	-1.5370
80	G	A	-2.1087
81	E	A	-2.9164
82	I	A	0.0000
83	K	A	-2.4806
84	E	A	-2.9976
85	Q	A	-1.8024
86	V	A	0.0000
87	K	A	-1.5388
88	I	A	-0.4291
89	V	A	-0.3346
90	I	A	0.0000
91	K	A	-0.8544
92	N	A	-0.7734
93	T	A	-0.7157
94	V	A	0.0000
95	I	A	0.9187
96	Q	A	-0.7085
97	V	A	-0.1330
98	L	A	-0.1195
99	P	A	-1.0102
100	D	A	-1.7902

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	-0.655	2.2631
4.5	-0.7969	2.2292
5.0	-0.9691	2.1911
5.5	-1.1498	2.1577
6.0	-1.3171	2.1337
6.5	-1.4524	2.1172
7.0	-1.5492	2.1046
7.5	-1.6151	2.0936
8.0	-1.659	2.0843
8.5	-1.6818	2.0782
9.0	-1.681	2.0794