Project name: 1ea5c19dcad75c4 [mutate: LT88A, YW25A, VM89A, VM100A] [mutate: FY116A] [mutate: WN25A]

Chain sequence(s)	A: PHLLGWSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMTMVKKAKGSDMIMPGPSYKGKVFFERPTYDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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	WN25A
Energy difference between WT (input) and mutated protein (by FoldX)	0.904166 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:35)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bde25facd873ca6/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)

• Minimal score value: -2.8366
• Maximal score value: 1.066
• Average score: -0.6809
• Total score value: -97.3658

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	-0.7217
22	L	A	0.0774
23	L	A	0.8287
24	G	A	-0.2564
25	N	A	-0.8544	mutated: WN25A
26	S	A	-0.5553
27	E	A	-0.9129
28	K	A	-0.2314
29	I	A	0.5436
30	C	A	-0.1928
31	Q	A	-0.9043
32	I	A	0.0000
33	D	A	-2.3020
34	R	A	-2.7650
35	L	A	0.0000
36	I	A	-0.3083
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.4093
41	W	A	-0.6194
42	L	A	-1.2355
43	R	A	-2.2654
44	N	A	-2.5172
45	H	A	-2.3582
46	S	A	-1.8049
47	Q	A	-2.3874
48	F	A	-1.5346
49	Q	A	-1.6652
50	G	A	-0.1885
51	Y	A	1.0660
52	V	A	0.0000
53	G	A	-1.3164
54	Q	A	-1.3894
55	R	A	-2.4725
56	G	A	-2.2657
57	G	A	-2.3868
58	R	A	-2.3407
59	S	A	-1.6536
60	Q	A	-2.1655
61	V	A	0.0000
62	S	A	-0.7690
63	Y	A	-0.2465
64	Y	A	0.4221
65	P	A	-0.4885
66	A	A	-0.7769
67	E	A	-2.0435
68	N	A	-1.5269
69	S	A	-0.8359
70	Y	A	0.2659
71	S	A	-0.7998
72	R	A	-1.5152
73	W	A	0.1665
74	S	A	-0.3034
75	G	A	-0.1107
76	L	A	0.4165
77	L	A	0.2765
78	S	A	-0.0231
79	P	A	0.2488
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.5642
84	W	A	0.5821
85	L	A	0.6592
86	G	A	0.3196
87	M	A	0.6597
88	T	A	0.6352
89	M	A	0.7418
90	V	A	0.0293
91	K	A	-1.9235
92	K	A	-2.3283
93	A	A	-1.4497
94	K	A	-1.3254
95	G	A	-0.8539
96	S	A	-0.4510
97	D	A	0.0030
98	M	A	0.7458
99	I	A	0.5505
100	M	A	0.4813
101	P	A	-0.0619
102	G	A	-0.0479
103	P	A	-0.4010
104	S	A	-1.2533
105	Y	A	0.0000
106	K	A	-2.7894
107	G	A	-2.1674
108	K	A	-1.7907
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	0.0000
113	R	A	-0.0699
114	P	A	0.0654
115	T	A	0.0431
116	Y	A	0.4654
117	D	A	-1.2946
118	G	A	-0.4668
119	Y	A	-0.2167
120	V	A	0.0000
121	G	A	-0.6060
122	W	A	-0.3279
123	G	A	-0.3619
124	C	A	-0.3503
125	S	A	-0.9291
126	S	A	-1.3104
127	G	A	-1.4512
128	K	A	-1.6720
129	S	A	0.0000
130	R	A	-1.7373
131	T	A	-2.1103
132	E	A	-2.8366
133	S	A	-1.7614
134	G	A	-1.4060
135	E	A	-1.2368
136	L	A	0.3090
137	C	A	-0.2391
138	S	A	-1.1377
139	S	A	-1.5493
140	D	A	-2.5451
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	-0.2141
147	L	A	0.6278
148	L	A	0.0000
149	P	A	-1.0987
150	S	A	0.0000
151	D	A	-2.4857
152	R	A	-1.8913
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.0864
157	G	A	-0.5217
158	D	A	-1.0936
159	V	A	0.0666
160	A	A	0.0819
161	C	A	-0.1495
162	Q	A	-0.9634

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	-0.5628	2.1117
4.5	-0.6259	2.1117
5.0	-0.6993	2.1117
5.5	-0.7717	2.1117
6.0	-0.8318	2.1117
6.5	-0.8723	2.1117
7.0	-0.8938	2.1117
7.5	-0.9027	2.1117
8.0	-0.9032	2.1117
8.5	-0.8944	2.1117
9.0	-0.8735	2.1117