Project name: 9f1086accb22bb [mutate: LT88A, VM89A, YH25A, VM100A, FY116A] [mutate: YQ51A] [mutate: MQ98A]

Chain sequence(s)	A: PHLLGHSEKICQIDRLIHVSSWLRNHSQFQGQVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMTMVKKAKGSDMIMPGPSYKGKVFFERPTYDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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	MQ98A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.21409 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:35)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ab70f44368ef893/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -2.837
• Maximal score value: 0.9007
• Average score: -0.803
• Total score value: -114.8259

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
20	P	A	-0.4483
21	H	A	-0.7204
22	L	A	0.1238
23	L	A	0.9007
24	G	A	-0.1897
25	H	A	-0.7555
26	S	A	-0.5981
27	E	A	-0.9804
28	K	A	-0.4295
29	I	A	0.0516
30	C	A	-0.4048
31	Q	A	-1.0473
32	I	A	0.0000
33	D	A	-2.4211
34	R	A	-2.8319
35	L	A	0.0000
36	I	A	-0.6435
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.6846
41	W	A	-0.7084
42	L	A	-1.5384
43	R	A	-2.6111
44	N	A	-2.5752
45	H	A	-2.3961
46	S	A	-1.8414
47	Q	A	-2.4247
48	F	A	-1.7970
49	Q	A	-2.0592
50	G	A	-1.0929
51	Q	A	-0.7444
52	V	A	0.0000
53	G	A	-1.7228
54	Q	A	-1.7269
55	R	A	-2.4723
56	G	A	-2.2655
57	G	A	-2.3887
58	R	A	-2.3427
59	S	A	-1.6536
60	Q	A	-2.1654
61	V	A	0.0000
62	S	A	-0.7714
63	Y	A	-0.2507
64	Y	A	0.4125
65	P	A	-0.4925
66	A	A	-0.7805
67	E	A	-2.0459
68	N	A	-1.5290
69	S	A	-0.8348
70	Y	A	0.2678
71	S	A	-0.7987
72	R	A	-1.5152
73	W	A	0.1665
74	S	A	-0.3034
75	G	A	-0.1107
76	L	A	0.4184
77	L	A	0.2547
78	S	A	-0.0019
79	P	A	0.2119
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.5429
84	W	A	0.4600
85	L	A	0.3391
86	G	A	0.2100
87	M	A	0.6390
88	T	A	0.5691
89	M	A	0.6351
90	V	A	-0.2379
91	K	A	-2.3055
92	K	A	-2.5527
93	A	A	-1.6440
94	K	A	-1.8714
95	G	A	-1.3681
96	S	A	-1.0660
97	D	A	-1.1306
98	Q	A	-1.4642	mutated: MQ98A
99	I	A	-0.4278
100	M	A	0.0262
101	P	A	-0.2666
102	G	A	-0.0003
103	P	A	-0.3840
104	S	A	-1.2503
105	Y	A	0.0000
106	K	A	-2.7902
107	G	A	-2.1687
108	K	A	-1.7930
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	0.0000
113	R	A	-0.2588
114	P	A	-0.0561
115	T	A	-0.0270
116	Y	A	0.4501
117	D	A	-1.3554
118	G	A	-0.6407
119	Y	A	-0.4271
120	V	A	0.0000
121	G	A	-0.7991
122	W	A	-0.3956
123	G	A	-0.3790
124	C	A	-0.3540
125	S	A	-0.9286
126	S	A	-1.3109
127	G	A	-1.4503
128	K	A	-1.6726
129	S	A	0.0000
130	R	A	-1.7431
131	T	A	-2.1124
132	E	A	-2.8370
133	S	A	-1.7473
134	G	A	-1.3803
135	E	A	-1.4709
136	L	A	0.3091
137	C	A	-0.2386
138	S	A	-1.1376
139	S	A	-1.5492
140	D	A	-2.5452
141	S	A	-1.6133
142	G	A	-1.4768
143	T	A	-1.1688
144	S	A	-1.0179
145	S	A	-0.3721
146	G	A	-0.5214
147	L	A	0.2220
148	L	A	0.0000
149	P	A	-1.3228
150	S	A	0.0000
151	D	A	-2.4855
152	R	A	-1.8917
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.0461
157	G	A	-0.5494
158	D	A	-1.0885
159	V	A	0.0814
160	A	A	0.0871
161	C	A	-0.1305
162	Q	A	-0.9577

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	-0.7552	1.9064
4.5	-0.8175	1.9064
5.0	-0.8877	1.9064
5.5	-0.9539	1.9064
6.0	-1.0065	1.9064
6.5	-1.04	1.9064
7.0	-1.0555	1.9064
7.5	-1.0594	1.9064
8.0	-1.0558	1.9064
8.5	-1.043	1.9064
9.0	-1.0183	1.9064