Project name: 57bde000ba2432c

Chain sequence(s)	A: MIIIRLASIILLVSWTAPAFAQTACPAGVAPGSPQCGPDSGTSRDDIPTPPPRPTGEWIKTWGAIAGSDSTGEAGTAAGELSEDKAKDIAIRRCSVNGASDCKINLVYRNQCAALVSTQSDSFYQGSATKERAIDLAIGNCKKSRSGECKVLYSGCSDPIFKKY
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                                          (00:02:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/57bde000ba2432c/tmp/folded.pdb                (00:02:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)

• Minimal score value: -3.6444
• Maximal score value: 4.4151
• Average score: -0.6306
• Total score value: -103.4264

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	2.9159
2	I	A	3.7187
3	I	A	3.9776
4	I	A	3.4501
5	R	A	1.6225
6	L	A	3.0389
7	A	A	2.9141
8	S	A	2.6521
9	I	A	3.6090
10	I	A	4.4151
11	L	A	4.4101
12	L	A	4.3765
13	V	A	4.1425
14	S	A	2.7174
15	W	A	2.4420
16	T	A	1.0204
17	A	A	0.4646
18	P	A	0.4580
19	A	A	0.7500
20	F	A	1.6032
21	A	A	0.3999
22	Q	A	-0.6507
23	T	A	-0.5225
24	A	A	-0.6005
25	C	A	-0.2381
26	P	A	-0.3575
27	A	A	-0.0413
28	G	A	-0.2477
29	V	A	-0.0042
30	A	A	-0.1648
31	P	A	-0.6097
32	G	A	-0.6514
33	S	A	-0.5089
34	P	A	-0.5993
35	Q	A	-0.9895
36	C	A	-0.8266
37	G	A	-1.1924
38	P	A	-1.2462
39	D	A	-2.1930
40	S	A	-1.6506
41	G	A	-2.1608
42	T	A	-1.7378
43	S	A	-2.1557
44	R	A	-3.1833
45	D	A	-3.0916
46	D	A	-2.4334
47	I	A	0.0606
48	P	A	-0.2194
49	T	A	-0.1525
50	P	A	-0.5329
51	P	A	-1.0677
52	P	A	-1.4194
53	R	A	-2.2240
54	P	A	-1.4470
55	T	A	-1.0759
56	G	A	-0.9288
57	E	A	-0.3502
58	W	A	0.7679
59	I	A	0.7363
60	K	A	-1.2141
61	T	A	0.0000
62	W	A	-1.9180
63	G	A	0.0000
64	A	A	0.0000
65	I	A	0.0000
66	A	A	0.0000
67	G	A	0.0000
68	S	A	0.0000
69	D	A	-2.6287
70	S	A	-1.4153
71	T	A	-1.3756
72	G	A	-1.6596
73	E	A	-1.3732
74	A	A	-0.9880
75	G	A	0.0000
76	T	A	-0.5538
77	A	A	0.0000
78	A	A	-0.7532
79	G	A	-1.0797
80	E	A	-1.1691
81	L	A	0.3343
82	S	A	-1.4249
83	E	A	-2.5740
84	D	A	-3.2617
85	K	A	-3.0352
86	A	A	0.0000
87	K	A	-2.9335
88	D	A	-3.1322
89	I	A	-2.1759
90	A	A	0.0000
91	I	A	-1.6755
92	R	A	-2.5163
93	R	A	-2.3472
94	C	A	0.0000
95	S	A	-1.1877
96	V	A	-0.0860
97	N	A	-1.2408
98	G	A	-0.9086
99	A	A	0.0000
100	S	A	-0.8629
101	D	A	-1.3966
102	C	A	-1.9263
103	K	A	-1.9808
104	I	A	-0.8119
105	N	A	-1.0974
106	L	A	-0.1618
107	V	A	-0.3909
108	Y	A	0.0000
109	R	A	-2.6914
110	N	A	-2.4030
111	Q	A	-1.9917
112	C	A	0.0000
113	A	A	0.0000
114	A	A	0.0000
115	L	A	0.0000
116	V	A	0.0000
117	S	A	-0.9251
118	T	A	-2.1896
119	Q	A	-2.1942
120	S	A	-1.7691
121	D	A	-1.8639
122	S	A	-1.0941
123	F	A	-0.1318
124	Y	A	0.0934
125	Q	A	-0.6598
126	G	A	-0.6811
127	S	A	0.0000
128	A	A	-1.3872
129	T	A	-1.6578
130	K	A	-2.5012
131	E	A	-3.4490
132	R	A	-3.4148
133	A	A	0.0000
134	I	A	-1.6208
135	D	A	-2.6785
136	L	A	-1.4828
137	A	A	0.0000
138	I	A	-1.5727
139	G	A	-1.6363
140	N	A	-2.3467
141	C	A	0.0000
142	K	A	-3.6444
143	K	A	-3.4798
144	S	A	-2.7197
145	R	A	-3.5600
146	S	A	-2.5080
147	G	A	-2.6312
148	E	A	-3.0467
149	C	A	-2.2221
150	K	A	-1.5371
151	V	A	0.3843
152	L	A	1.3117
153	Y	A	0.7582
154	S	A	0.0201
155	G	A	-0.5757
156	C	A	-0.9422
157	S	A	0.0000
158	D	A	-2.0695
159	P	A	-0.6625
160	I	A	1.0110
161	F	A	0.6716
162	K	A	-0.7392
163	K	A	-1.3589
164	Y	A	0.0969

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	-0.115	5.5058
4.5	-0.1948	5.5058
5.0	-0.2864	5.5058
5.5	-0.3755	5.5058
6.0	-0.4466	5.5058
6.5	-0.4872	5.5058
7.0	-0.4982	5.5058
7.5	-0.4902	5.5058
8.0	-0.4709	5.5058
8.5	-0.4402	5.5058
9.0	-0.3932	5.5058