Project name: 887

Chain sequence(s)	A: AKPKKNYSIRTPPAGMANPSPPGGPLLGGQGVNIMEFCKAFNAKTDSIEKGLRVPIVITVYADRSFTFVTRPPSASELLRKAAGIEKGAGNPKKDKVGKISRAQLQEIAQTLAADRRGRTIEKRVEGEAGRARSMGLVVED
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	Used: no changes made
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:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:09)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/21f1184e720a83c/tmp/folded.pdb                (00:03:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:11)

• Minimal score value: -3.6529
• Maximal score value: 1.4793
• Average score: -1.4305
• Total score value: -201.6941

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	A	A	-1.5390
2	K	A	-2.5405
3	P	A	-2.7583
4	K	A	-3.6250
5	K	A	-3.3233
6	N	A	-2.2481
7	Y	A	-0.8607
8	S	A	-0.4034
9	I	A	-0.7713
10	R	A	-2.0130
11	T	A	0.0000
12	P	A	-1.0342
13	P	A	-1.5175
14	A	A	0.0000
15	G	A	-1.9947
16	M	A	-0.8092
17	A	A	0.0000
18	N	A	-1.3541
19	P	A	-0.7679
20	S	A	-0.8795
21	P	A	-0.6562
22	P	A	-0.6438
23	G	A	-0.6311
24	G	A	0.0000
25	P	A	-0.2448
26	L	A	0.4553
27	L	A	0.0000
28	G	A	-0.4361
29	G	A	-0.5233
30	Q	A	-1.2768
31	G	A	-1.2597
32	V	A	0.0000
33	N	A	-1.3837
34	I	A	-0.6856
35	M	A	-0.6521
36	E	A	-2.0727
37	F	A	0.0000
38	C	A	0.0000
39	K	A	-2.4623
40	A	A	-1.6433
41	F	A	0.0000
42	N	A	-2.3215
43	A	A	-1.9677
44	K	A	-2.3615
45	T	A	0.0000
46	D	A	-2.9873
47	S	A	-1.9475
48	I	A	-2.0517
49	E	A	-3.0673
50	K	A	-3.1459
51	G	A	-1.8350
52	L	A	-1.7511
53	R	A	-2.0131
54	V	A	0.0000
55	P	A	-0.9370
56	I	A	0.0000
57	V	A	0.2781
58	I	A	0.0000
59	T	A	-0.9894
60	V	A	0.0000
61	Y	A	-2.5411
62	A	A	-2.4899
63	D	A	-3.0137
64	R	A	-3.0265
65	S	A	-1.4998
66	F	A	-0.9601
67	T	A	0.5055
68	F	A	0.9790
69	V	A	1.4793
70	T	A	0.0743
71	R	A	-0.9199
72	P	A	-0.6952
73	P	A	0.0000
74	S	A	-0.5210
75	A	A	0.0000
76	S	A	-0.9305
77	E	A	-1.5042
78	L	A	-1.2021
79	L	A	0.0000
80	R	A	-2.5277
81	K	A	-2.6210
82	A	A	-1.6272
83	A	A	-1.5528
84	G	A	-1.8701
85	I	A	-2.1776
86	E	A	-3.0948
87	K	A	-2.9640
88	G	A	-2.1145
89	A	A	-2.1080
90	G	A	-1.7630
91	N	A	-2.3063
92	P	A	-2.8261
93	K	A	-3.6529
94	K	A	-3.6455
95	D	A	-3.4222
96	K	A	-3.2141
97	V	A	-1.6027
98	G	A	-1.1823
99	K	A	-2.1939
100	I	A	0.0000
101	S	A	-2.0357
102	R	A	-2.7550
103	A	A	-1.8608
104	Q	A	-1.8473
105	L	A	0.0000
106	Q	A	-2.7223
107	E	A	-2.7909
108	I	A	0.0000
109	A	A	0.0000
110	Q	A	-2.0361
111	T	A	-1.3270
112	L	A	0.0000
113	A	A	-1.5748
114	A	A	-1.1598
115	D	A	-1.7614
116	R	A	-2.3093
117	R	A	-2.9489
118	G	A	-2.3520
119	R	A	-3.1691
120	T	A	-1.9888
121	I	A	-1.9814
122	E	A	-3.1823
123	K	A	-3.5097
124	R	A	0.0000
125	V	A	0.0000
126	E	A	-3.3243
127	G	A	-2.1445
128	E	A	0.0000
129	A	A	0.0000
130	G	A	-1.9279
131	R	A	-1.8650
132	A	A	0.0000
133	R	A	-2.7468
134	S	A	-1.7495
135	M	A	-1.8517
136	G	A	0.0000
137	L	A	0.0000
138	V	A	-1.2926
139	V	A	-1.7654
140	E	A	-2.6412
141	D	A	-2.6862

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	-1.6174	3.1631
4.5	-1.6869	3.1631
5.0	-1.7699	3.1631
5.5	-1.8463	3.1631
6.0	-1.891	3.1631
6.5	-1.8844	3.1631
7.0	-1.827	3.1631
7.5	-1.7353	3.1631
8.0	-1.625	3.1631
8.5	-1.5035	3.1631
9.0	-1.3737	3.1631