Project name: e29834dbbb4fb91

Chain sequence(s)	A: MAEVEYRCFVGGLAWATTDQTLGEAFSQFGEILDSKIINDRETGRSRGFGFVTFKDEKAMRDAIEGMNGQDLDGRNITVNEAQSRGSGGGGGGGGYRGGSGGGYGGGGRREGGYGGGGGYGGGRREGGYGGGGGGGYGGGRREGGYGGGSEGNWRS
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 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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e29834dbbb4fb91/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)

• Minimal score value: -4.1907
• Maximal score value: 0.84
• Average score: -1.4598
• Total score value: -227.7294

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	0.8400
2	A	A	-0.0422
3	E	A	-0.8524
4	V	A	0.4643
5	E	A	-0.8732
6	Y	A	-1.6615
7	R	A	-1.4734
8	C	A	0.0000
9	F	A	-0.3454
10	V	A	0.0000
11	G	A	0.0000
12	G	A	-1.4817
13	L	A	0.0000
14	A	A	0.0000
15	W	A	-0.0994
16	A	A	0.0271
17	T	A	0.0000
18	T	A	-1.0898
19	D	A	-2.2236
20	Q	A	-2.3286
21	T	A	-1.5492
22	L	A	0.0000
23	G	A	-2.2772
24	E	A	-2.5226
25	A	A	-1.4235
26	F	A	0.0000
27	S	A	-1.6333
28	Q	A	-1.8618
29	F	A	-1.6453
30	G	A	-2.0901
31	E	A	-2.5223
32	I	A	-1.4892
33	L	A	-0.6332
34	D	A	-1.9931
35	S	A	-1.9307
36	K	A	-2.1023
37	I	A	-0.9465
38	I	A	-1.1214
39	N	A	-2.8386
40	D	A	-3.3207
41	R	A	-3.7268
42	E	A	-3.3492
43	T	A	-2.7015
44	G	A	-2.9974
45	R	A	-3.1336
46	S	A	0.0000
47	R	A	-2.4686
48	G	A	-0.8222
49	F	A	0.0668
50	G	A	0.0000
51	F	A	-0.3197
52	V	A	0.0000
53	T	A	0.0000
54	F	A	0.0000
55	K	A	-3.1655
56	D	A	-3.4046
57	E	A	-3.3588
58	K	A	-3.6809
59	A	A	0.0000
60	M	A	0.0000
61	R	A	-4.1907
62	D	A	-3.3146
63	A	A	0.0000
64	I	A	-2.8815
65	E	A	-3.3212
66	G	A	-2.0884
67	M	A	0.0000
68	N	A	-3.0204
69	G	A	-2.5836
70	Q	A	-3.1700
71	D	A	-3.6620
72	L	A	-2.5027
73	D	A	-2.6781
74	G	A	-2.4662
75	R	A	-2.7126
76	N	A	-3.3053
77	I	A	0.0000
78	T	A	-1.5536
79	V	A	0.0000
80	N	A	-2.6563
81	E	A	-2.5681
82	A	A	-1.7706
83	Q	A	-2.5895
84	S	A	-2.1125
85	R	A	-2.5510
86	G	A	-1.8111
87	S	A	-1.4495
88	G	A	-1.4934
89	G	A	-1.2300
90	G	A	-1.3055
91	G	A	-1.1250
92	G	A	-1.1602
93	G	A	-1.2263
94	G	A	-0.8979
95	G	A	-0.6635
96	Y	A	-0.0996
97	R	A	-1.6859
98	G	A	-1.3932
99	G	A	-1.1788
100	S	A	-0.9214
101	G	A	-1.0430
102	G	A	-0.8353
103	G	A	-0.3351
104	Y	A	0.6221
105	G	A	-0.1903
106	G	A	-0.7367
107	G	A	-1.4341
108	G	A	-2.1661
109	R	A	-3.4789
110	R	A	-3.9301
111	E	A	-3.4741
112	G	A	-1.7562
113	G	A	-0.7977
114	Y	A	0.6392
115	G	A	-0.1516
116	G	A	-0.7828
117	G	A	-1.1571
118	G	A	-0.7464
119	G	A	-0.2350
120	Y	A	0.6415
121	G	A	-0.4843
122	G	A	-1.0254
123	G	A	-2.1060
124	R	A	-3.5278
125	R	A	-3.9668
126	E	A	-3.5816
127	G	A	-1.7057
128	G	A	-0.5333
129	Y	A	0.6303
130	G	A	-0.1582
131	G	A	-0.7466
132	G	A	-1.1821
133	G	A	-1.2077
134	G	A	-1.0041
135	G	A	-0.8510
136	G	A	-0.4125
137	Y	A	0.5096
138	G	A	-0.5286
139	G	A	-1.2415
140	G	A	-2.3076
141	R	A	-3.6630
142	R	A	-4.0675
143	E	A	-3.5465
144	G	A	-2.0320
145	G	A	-0.9392
146	Y	A	0.4080
147	G	A	-0.4067
148	G	A	-0.9967
149	G	A	-1.1839
150	S	A	-1.6372
151	E	A	-2.6076
152	G	A	-1.7215
153	N	A	-1.7965
154	W	A	-0.5072
155	R	A	-1.6668
156	S	A	-1.1435

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	-1.0028	1.6589
4.5	-1.0881	1.5955
5.0	-1.1958	1.5274
5.5	-1.3103	1.4577
6.0	-1.4146	1.3988
6.5	-1.4937	1.3988
7.0	-1.5428	1.3987
7.5	-1.5694	1.3986
8.0	-1.5829	1.3983
8.5	-1.5876	1.3971
9.0	-1.5828	1.3936