Project name: 5c17f6dd1177f52

Chain sequence(s)	A: MNFKYIVAVSFLLASAYARSEENDEQSLSQRDVLEEESLREIRGIGTKILGGVKTALKGALKELASTYANGKRTAEEHEVMKRLEAVMRDLDSLDYPEEAAERETRSFNQEEIANLFTKKEKRILGPVISTIGGVLGGLLKNLG
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)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5c17f6dd1177f52/tmp/folded.pdb                (00:05:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:31)

• Minimal score value: -4.8267
• Maximal score value: 2.3806
• Average score: -1.2763
• Total score value: -183.783

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	1.0551
2	N	A	0.3285
3	F	A	0.9949
4	K	A	0.8808
5	Y	A	1.7903
6	I	A	1.7704
7	V	A	1.4560
8	A	A	1.6561
9	V	A	2.0141
10	S	A	1.5191
11	F	A	1.8692
12	L	A	2.3806
13	L	A	1.8285
14	A	A	1.1023
15	S	A	0.0000
16	A	A	0.1375
17	Y	A	-0.4763
18	A	A	0.0000
19	R	A	-3.0682
20	S	A	-3.2510
21	E	A	-4.5113
22	E	A	-4.6631
23	N	A	-4.4300
24	D	A	-4.8267
25	E	A	-4.0448
26	Q	A	-2.8159
27	S	A	-1.2589
28	L	A	-0.2203
29	S	A	-0.8809
30	Q	A	-1.7168
31	R	A	-2.4107
32	D	A	-2.2707
33	V	A	-0.2899
34	L	A	-0.4632
35	E	A	-2.8051
36	E	A	-3.2101
37	E	A	-3.2200
38	S	A	-2.5815
39	L	A	-2.3107
40	R	A	-3.8906
41	E	A	-3.0540
42	I	A	-1.4901
43	R	A	-2.4020
44	G	A	-1.2637
45	I	A	0.3596
46	G	A	-0.3953
47	T	A	-1.0027
48	K	A	-1.4244
49	I	A	-0.4757
50	L	A	-0.2705
51	G	A	-0.8422
52	G	A	-0.7640
53	V	A	0.0000
54	K	A	0.0000
55	T	A	-0.3160
56	A	A	-0.0865
57	L	A	-0.2130
58	K	A	-1.0163
59	G	A	-1.2635
60	A	A	-0.8427
61	L	A	-1.1283
62	K	A	-2.7017
63	E	A	-2.6422
64	L	A	-1.2571
65	A	A	-1.4067
66	S	A	-1.5601
67	T	A	-1.1608
68	Y	A	-1.5381
69	A	A	-1.8542
70	N	A	-2.0920
71	G	A	-2.3091
72	K	A	-3.0276
73	R	A	-3.5851
74	T	A	-2.2595
75	A	A	-1.8628
76	E	A	-2.5839
77	E	A	-2.6464
78	H	A	-2.8939
79	E	A	-3.0277
80	V	A	-1.6562
81	M	A	-1.8268
82	K	A	-2.5989
83	R	A	-1.4808
84	L	A	-1.1345
85	E	A	-2.0749
86	A	A	-1.2843
87	V	A	-0.0912
88	M	A	-1.3354
89	R	A	-2.5078
90	D	A	-2.2564
91	L	A	-1.1140
92	D	A	-1.8400
93	S	A	-1.4744
94	L	A	-0.3858
95	D	A	-1.4976
96	Y	A	-0.5210
97	P	A	-1.2803
98	E	A	-2.4984
99	E	A	-2.6973
100	A	A	-2.4967
101	A	A	-2.3739
102	E	A	-3.6551
103	R	A	-3.3710
104	E	A	-3.3256
105	T	A	-2.2387
106	R	A	-2.6093
107	S	A	-1.1175
108	F	A	-0.3055
109	N	A	-2.2530
110	Q	A	-2.3706
111	E	A	-3.4222
112	E	A	-3.1634
113	I	A	-1.5732
114	A	A	-2.3610
115	N	A	-2.1540
116	L	A	-1.1597
117	F	A	-1.3712
118	T	A	-2.0991
119	K	A	-3.2075
120	K	A	-2.8208
121	E	A	-2.2369
122	K	A	-2.9497
123	R	A	-2.9983
124	I	A	-1.4980
125	L	A	-0.7789
126	G	A	-0.9472
127	P	A	-0.5432
128	V	A	-0.0342
129	I	A	0.6148
130	S	A	0.0185
131	T	A	0.3010
132	I	A	0.7390
133	G	A	0.1562
134	G	A	0.4508
135	V	A	1.5512
136	L	A	0.9316
137	G	A	0.3217
138	G	A	0.3136
139	L	A	0.9101
140	L	A	1.1345
141	K	A	-0.9344
142	N	A	-0.8324
143	L	A	0.8208
144	G	A	-0.1551

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	-1.1019	2.9304
4.5	-1.2513	2.9304
5.0	-1.4477	2.9304
5.5	-1.6555	2.9304
6.0	-1.8372	2.9304
6.5	-1.9618	2.9304
7.0	-2.0172	2.9304
7.5	-2.0184	2.9303
8.0	-1.9895	2.9303
8.5	-1.9436	2.9301
9.0	-1.8833	2.9296