Project name: 1ea5c19dcad75c4 [mutate: LT88A, YW25A, VM89A, VM100A]

Chain sequence(s)	A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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	LT88A,VM89A,YW25A,VM100A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.491777 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                                                       (00:00:40)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/782bc96e486fd23/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -2.8765
• Maximal score value: 1.4459
• Average score: -0.6313
• Total score value: -90.2807

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	-0.4476
21	H	A	-0.7196
22	L	A	0.4673
23	L	A	1.4459
24	G	A	0.8024
25	W	A	1.2892	mutated: YW25A
26	S	A	0.2833
27	E	A	-0.4272
28	K	A	0.1324
29	I	A	0.1116
30	C	A	-0.3358
31	Q	A	-0.9653
32	I	A	0.0000
33	D	A	-2.5263
34	R	A	-2.8765
35	L	A	0.0000
36	I	A	-0.2840
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.3834
41	W	A	-0.5065
42	L	A	0.0000
43	R	A	-2.2928
44	N	A	-2.5165
45	H	A	-2.3629
46	S	A	-1.8157
47	Q	A	-2.4029
48	F	A	-1.5571
49	Q	A	-1.6890
50	G	A	-0.1978
51	Y	A	1.0631
52	V	A	0.0000
53	G	A	-1.2979
54	Q	A	-1.3640
55	R	A	-2.4590
56	G	A	-2.2564
57	G	A	-2.3795
58	R	A	-2.3379
59	S	A	-1.6508
60	Q	A	-2.1639
61	V	A	0.0000
62	S	A	-0.7712
63	Y	A	-0.2475
64	Y	A	0.4178
65	P	A	-0.4902
66	A	A	-0.7777
67	E	A	-2.0435
68	N	A	-1.5236
69	S	A	-0.8269
70	Y	A	0.2826
71	S	A	-0.7859
72	R	A	-1.5034
73	W	A	0.1859
74	S	A	-0.2942
75	G	A	-0.1059
76	L	A	0.4197
77	L	A	0.2198
78	S	A	-0.0374
79	P	A	0.1476
80	C	A	0.3388
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.1590
84	W	A	0.3189
85	L	A	0.4544
86	G	A	0.0515
87	M	A	0.4689
88	T	A	0.5141	mutated: LT88A
89	M	A	0.6732	mutated: VM89A
90	V	A	0.0113
91	K	A	-1.8928
92	K	A	-2.3047
93	A	A	-1.4425
94	K	A	-1.3313
95	G	A	-0.8619
96	S	A	-0.4526
97	D	A	0.0005
98	M	A	0.7314
99	I	A	0.4988
100	M	A	0.4625	mutated: VM100A
101	P	A	-0.0719
102	G	A	-0.0550
103	P	A	-0.4028
104	S	A	-1.2541
105	Y	A	0.0000
106	K	A	-2.7879
107	G	A	-2.1661
108	K	A	-1.7797
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	-0.1076
113	R	A	-0.1489
114	P	A	0.1737
115	T	A	0.3220
116	F	A	1.0866
117	D	A	-0.9957
118	G	A	-0.2863
119	Y	A	-0.1794
120	V	A	0.0000
121	G	A	0.0000
122	W	A	-0.2983
123	G	A	-0.3202
124	C	A	-0.3334
125	S	A	-0.9345
126	S	A	-1.3040
127	G	A	-1.4526
128	K	A	-1.6627
129	S	A	0.0000
130	R	A	-1.7187
131	T	A	-2.1070
132	E	A	-2.8358
133	S	A	-1.7650
134	G	A	-1.4115
135	E	A	-1.2407
136	L	A	0.3116
137	C	A	-0.2247
138	S	A	-1.1349
139	S	A	-1.5482
140	D	A	-2.5445
141	S	A	-1.6137
142	G	A	-1.4771
143	T	A	-1.1588
144	S	A	-1.0079
145	S	A	-0.3541
146	G	A	-0.1861
147	L	A	0.6885
148	L	A	0.0000
149	P	A	-1.0792
150	S	A	0.0000
151	D	A	-2.4838
152	R	A	-1.8896
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.0374
157	G	A	-0.5380
158	D	A	-1.0866
159	V	A	0.0763
160	A	A	0.0821
161	C	A	-0.1849
162	Q	A	-0.9694

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	-0.4335	4.4748
4.5	-0.5003	4.3081
5.0	-0.5782	4.1126
5.5	-0.6548	3.9055
6.0	-0.7187	3.6946
6.5	-0.7622	3.4826
7.0	-0.7857	3.271
7.5	-0.7965	3.2596
8.0	-0.7993	3.2786
8.5	-0.7931	3.3016
9.0	-0.7744	3.3258