Project name: d1d41aa9b3707d2 [mutate: LT88A]

Chain sequence(s)	A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRKGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVAWGCSSGKSRTESGEYCSSDSGTSSGLLPADRVLWIGDVACQ
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
Energy difference between WT (input) and mutated protein (by FoldX)	0.253621 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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:47)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c874c56052d7f99/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -3.1169
• Maximal score value: 1.4627
• Average score: -0.6198
• Total score value: -88.635

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	-0.4612
21	H	A	-0.5980
22	L	A	0.3421
23	L	A	1.3772
24	G	A	0.7940
25	Y	A	1.4163
26	S	A	0.3941
27	E	A	-0.3999
28	K	A	0.2225
29	I	A	0.6653
30	C	A	-0.1419
31	Q	A	-0.8720
32	I	A	0.0000
33	D	A	-2.4051
34	R	A	-2.9519
35	L	A	0.0000
36	I	A	-0.3753
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.5899
41	W	A	-0.9517
42	L	A	0.0000
43	R	A	-3.0483
44	N	A	-2.5703
45	H	A	-2.0285
46	S	A	-1.8803
47	Q	A	-2.6629
48	F	A	0.0000
49	Q	A	-1.9130
50	G	A	-0.4510
51	Y	A	0.9558
52	V	A	0.0000
53	G	A	-1.7967
54	Q	A	-1.6039
55	R	A	-2.7919
56	K	A	-3.1169
57	G	A	-2.9081
58	R	A	-2.3056
59	S	A	-2.0225
60	Q	A	-2.1128
61	V	A	0.0000
62	S	A	-0.4319
63	Y	A	0.0180
64	Y	A	0.5903
65	P	A	-0.6087
66	A	A	-0.8746
67	E	A	-2.2566
68	N	A	-2.2308
69	S	A	-1.2102
70	Y	A	-0.2134
71	S	A	-1.0651
72	R	A	-1.5829
73	W	A	0.2826
74	S	A	-0.3181
75	G	A	-0.1194
76	L	A	0.3006
77	L	A	0.1742
78	S	A	-0.0255
79	P	A	0.3532
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.8477
84	W	A	0.8303
85	L	A	0.8982
86	G	A	0.3256
87	M	A	0.6809
88	T	A	0.8807	mutated: LT88A
89	V	A	1.4627
90	V	A	0.2368
91	K	A	-1.7814
92	K	A	-2.4346
93	A	A	-1.9531
94	K	A	-2.4245
95	G	A	-1.4443
96	S	A	-0.7968
97	D	A	-0.4528
98	M	A	0.5842
99	I	A	0.6272
100	V	A	0.5223
101	P	A	0.0183
102	G	A	0.0179
103	P	A	-0.4250
104	S	A	-1.3879
105	Y	A	0.0000
106	K	A	-2.6714
107	G	A	-1.9597
108	K	A	-1.6155
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	-0.2775
113	R	A	-0.2693
114	P	A	-0.0456
115	T	A	0.2209
116	F	A	1.0542
117	D	A	-1.0021
118	G	A	-0.3052
119	Y	A	-0.2609
120	V	A	0.0000
121	A	A	0.0000
122	W	A	-0.3938
123	G	A	-0.1373
124	C	A	0.0000
125	S	A	-1.2772
126	S	A	-1.3575
127	G	A	-1.4041
128	K	A	-1.4271
129	S	A	0.0000
130	R	A	0.0000
131	T	A	-1.9103
132	E	A	-2.8124
133	S	A	-1.7397
134	G	A	0.0000
135	E	A	-1.2810
136	Y	A	0.0763
137	C	A	-0.6111
138	S	A	-0.7875
139	S	A	-1.1542
140	D	A	-1.6820
141	S	A	-1.2114
142	G	A	-1.1845
143	T	A	-0.9461
144	S	A	-0.8339
145	S	A	-0.1336
146	G	A	-0.0295
147	L	A	0.7242
148	L	A	0.0000
149	P	A	-1.3880
150	A	A	0.0000
151	D	A	-2.5307
152	R	A	-1.7274
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.0000
157	G	A	-0.6938
158	D	A	-1.3241
159	V	A	-0.0032
160	A	A	0.0297
161	C	A	-0.1761
162	Q	A	-0.9974

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.5868	4.4133
4.5	-0.6506	4.2426
5.0	-0.7249	4.0453
5.5	-0.7966	3.8376
6.0	-0.8527	3.6264
6.5	-0.8839	3.4143
7.0	-0.8917	3.2028
7.5	-0.886	2.9938
8.0	-0.8739	2.793
8.5	-0.8554	2.6138
9.0	-0.8276	2.4793