Project name: 57bde000ba2432c [mutate: CA156A]

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
Mutated residues	CA156A
Energy difference between WT (input) and mutated protein (by FoldX)	4.41658 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c0bcb433f2fd3d2/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)

• Minimal score value: -3.6236
• Maximal score value: 4.3789
• Average score: -0.6345
• Total score value: -104.0645

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	2.9565
2	I	A	3.7852
3	I	A	4.0569
4	I	A	3.5322
5	R	A	1.7690
6	L	A	3.1363
7	A	A	2.9745
8	S	A	2.6800
9	I	A	3.5017
10	I	A	4.3789
11	L	A	4.3781
12	L	A	4.3250
13	V	A	4.1027
14	S	A	2.6946
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	-0.6527
23	T	A	-0.5420
24	A	A	-0.6114
25	C	A	-0.2476
26	P	A	-0.3502
27	A	A	-0.0038
28	G	A	-0.1836
29	V	A	0.1020
30	A	A	-0.1204
31	P	A	-0.6001
32	G	A	-0.6598
33	S	A	-0.5348
34	P	A	-0.6563
35	Q	A	-1.1102
36	C	A	-0.8771
37	G	A	-1.2329
38	P	A	-1.2634
39	D	A	-2.2097
40	S	A	-1.6904
41	G	A	-2.1773
42	T	A	-1.7606
43	S	A	-2.1572
44	R	A	-3.1828
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	-2.2241
54	P	A	-1.4437
55	T	A	-1.0744
56	G	A	-0.9240
57	E	A	-0.3450
58	W	A	0.7516
59	I	A	0.7010
60	K	A	-1.2984
61	T	A	0.0000
62	W	A	-1.9604
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	-2.6282
70	S	A	-1.4151
71	T	A	-1.3739
72	G	A	-1.6560
73	E	A	-1.3655
74	A	A	-0.9885
75	G	A	0.0000
76	T	A	-0.5335
77	A	A	0.0000
78	A	A	-0.8214
79	G	A	-1.1370
80	E	A	-1.1380
81	L	A	0.3451
82	S	A	-1.3910
83	E	A	-2.5162
84	D	A	-3.1276
85	K	A	-2.8003
86	A	A	0.0000
87	K	A	-2.7817
88	D	A	-2.8764
89	I	A	-2.0334
90	A	A	0.0000
91	I	A	-1.6160
92	R	A	-2.4695
93	R	A	-2.3161
94	C	A	0.0000
95	S	A	-1.1922
96	V	A	-0.0863
97	N	A	-1.2381
98	G	A	-0.9083
99	A	A	0.0000
100	S	A	-0.8684
101	D	A	-1.4039
102	C	A	-1.9360
103	K	A	-1.9900
104	I	A	-0.7936
105	N	A	-1.1019
106	L	A	-0.1627
107	V	A	-0.3939
108	Y	A	0.0000
109	R	A	-2.7774
110	N	A	-2.4915
111	Q	A	-2.1253
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	-0.9117
118	T	A	-2.1827
119	Q	A	-2.1909
120	S	A	-1.7679
121	D	A	-1.8609
122	S	A	-1.0893
123	F	A	-0.1244
124	Y	A	0.0883
125	Q	A	-0.6870
126	G	A	-0.7619
127	S	A	0.0000
128	A	A	-1.4619
129	T	A	-1.7768
130	K	A	-2.7072
131	E	A	-3.5136
132	R	A	-3.4666
133	A	A	0.0000
134	I	A	-1.6445
135	D	A	-2.7069
136	L	A	-1.5587
137	A	A	0.0000
138	I	A	-1.5236
139	G	A	-1.6193
140	N	A	-2.3203
141	C	A	0.0000
142	K	A	-3.6236
143	K	A	-3.4606
144	S	A	-2.7043
145	R	A	-3.5534
146	S	A	-2.5035
147	G	A	-2.6215
148	E	A	-3.0309
149	C	A	-2.1879
150	K	A	-1.5190
151	V	A	0.4036
152	L	A	1.3156
153	Y	A	0.7470
154	S	A	-0.0773
155	G	A	-0.7746
156	A	A	-1.3179	mutated: CA156A
157	S	A	0.0000
158	D	A	-2.1835
159	P	A	-0.7305
160	I	A	0.9917
161	F	A	0.6549
162	K	A	-0.7428
163	K	A	-1.3599
164	Y	A	0.0977

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	-0.1151	5.5852
4.5	-0.1948	5.5852
5.0	-0.2862	5.5852
5.5	-0.375	5.5852
6.0	-0.4456	5.5852
6.5	-0.4854	5.5852
7.0	-0.4952	5.5852
7.5	-0.4856	5.5852
8.0	-0.4647	5.5852
8.5	-0.4326	5.5852
9.0	-0.3845	5.5852