Project name: 710946e89254a28

Chain sequence(s)	A: MAMSLSGAVLSGMGSSFHNVGAKQSGVGTVRVGRKSELVVVAQRKKSLIYAVKSDGNILDDLNEATKKASDFVTDKTKEALADGEKTKDYIVEKTIEANETATEEAKKALDYVTEKGKEAGNKAAEFVEGKAEEAKNATKS
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 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                                          (00:02:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/710946e89254a28/tmp/folded.pdb                (00:02:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:18)

• Minimal score value: -4.3653
• Maximal score value: 2.8762
• Average score: -1.3459
• Total score value: -189.7768

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	1.3119
2	A	A	1.1926
3	M	A	1.5684
4	S	A	1.0472
5	L	A	1.4881
6	S	A	0.3903
7	G	A	0.3566
8	A	A	1.1033
9	V	A	2.3553
10	L	A	2.1776
11	S	A	0.9963
12	G	A	0.4133
13	M	A	0.4454
14	G	A	-0.1446
15	S	A	0.0286
16	S	A	0.2395
17	F	A	1.1846
18	H	A	-0.3359
19	N	A	-0.5575
20	V	A	0.7029
21	G	A	-0.4909
22	A	A	-1.1776
23	K	A	-2.2930
24	Q	A	-2.0901
25	S	A	-1.1387
26	G	A	-0.4759
27	V	A	1.3046
28	G	A	0.4722
29	T	A	0.6578
30	V	A	1.5603
31	R	A	-0.7627
32	V	A	0.0962
33	G	A	-1.3641
34	R	A	-2.9531
35	K	A	-2.7055
36	S	A	-1.3883
37	E	A	-0.8358
38	L	A	2.0754
39	V	A	2.6146
40	V	A	2.6980
41	V	A	2.3523
42	A	A	0.4488
43	Q	A	-1.7454
44	R	A	-3.3412
45	K	A	-3.5316
46	K	A	-3.0846
47	S	A	-1.4862
48	L	A	0.6165
49	I	A	2.1768
50	Y	A	2.8762
51	A	A	2.4265
52	V	A	1.8633
53	K	A	-0.6501
54	S	A	-1.4406
55	D	A	-2.4021
56	G	A	-2.4227
57	N	A	-2.4376
58	I	A	-1.4457
59	L	A	-0.8179
60	D	A	-3.0518
61	D	A	-3.3504
62	L	A	-1.9135
63	N	A	-2.9800
64	E	A	-4.0353
65	A	A	-2.9285
66	T	A	-2.6737
67	K	A	-3.5905
68	K	A	-2.9482
69	A	A	-1.3531
70	S	A	-1.5582
71	D	A	-2.1963
72	F	A	-0.0473
73	V	A	0.1510
74	T	A	-1.4377
75	D	A	-2.9165
76	K	A	-2.5925
77	T	A	-2.0598
78	K	A	-3.3092
79	E	A	-3.7970
80	A	A	-2.4728
81	L	A	-2.1147
82	A	A	-2.5357
83	D	A	-3.2990
84	G	A	-2.6307
85	E	A	-3.8052
86	K	A	-3.2736
87	T	A	-1.7535
88	K	A	-2.0538
89	D	A	-1.8478
90	Y	A	0.0840
91	I	A	0.9001
92	V	A	1.0866
93	E	A	-1.2324
94	K	A	-1.3384
95	T	A	-0.1789
96	I	A	0.0307
97	E	A	-2.2376
98	A	A	-1.7199
99	N	A	-2.5976
100	E	A	-3.0943
101	T	A	-2.4522
102	A	A	-2.2842
103	T	A	-2.9592
104	E	A	-4.0184
105	E	A	-3.9767
106	A	A	-2.6010
107	K	A	-3.2756
108	K	A	-3.1321
109	A	A	-0.9482
110	L	A	-0.1422
111	D	A	-1.8032
112	Y	A	-0.0430
113	V	A	0.4768
114	T	A	-1.2435
115	E	A	-2.8597
116	K	A	-2.8285
117	G	A	-2.8267
118	K	A	-4.0478
119	E	A	-4.3653
120	A	A	-3.3469
121	G	A	-3.1632
122	N	A	-3.5048
123	K	A	-3.2195
124	A	A	-1.5632
125	A	A	-1.7430
126	E	A	-2.4035
127	F	A	-0.0450
128	V	A	-0.4168
129	E	A	-2.7812
130	G	A	-2.5218
131	K	A	-2.9960
132	A	A	-2.9946
133	E	A	-4.3433
134	E	A	-4.3610
135	A	A	-3.0600
136	K	A	-3.6752
137	N	A	-3.4798
138	A	A	-2.2212
139	T	A	-1.9352
140	K	A	-2.4509
141	S	A	-1.2690

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	-1.0562	3.0514
4.5	-1.2309	3.0273
5.0	-1.4529	2.9973
5.5	-1.6762	2.9678
6.0	-1.8464	2.947
6.5	-1.9213	2.9435
7.0	-1.8964	2.9594
7.5	-1.8016	2.9875
8.0	-1.6697	3.0209
8.5	-1.5158	3.056
9.0	-1.3411	3.0911