Project name: 99e8c30e6596fc1 [mutate: IT70A]

Chain sequence(s)	A: QSVLTQPPSVSEAPRQRVTISCSGSRSNIGKNAVNWYQHLPGKAPKLLIYHDDLLSSGVSDRFSGSKSGISASLAISGLQSEDEADYYCAAWDDSLNGPVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
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	IT70A
Energy difference between WT (input) and mutated protein (by FoldX)	0.733582 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:16)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8181fcbf1f9c141/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:31)

• Minimal score value: -3.1885
• Maximal score value: 1.0214
• Average score: -0.8913
• Total score value: -192.5263

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	Q	A	-1.0900
2	S	A	-0.4004
3	V	A	0.0859
4	L	A	0.0000
5	T	A	-0.2252
6	Q	A	-0.4594
7	P	A	-0.6360
8	P	A	-0.8464
9	S	A	-0.8622
10	V	A	-0.6286
11	S	A	-1.0699
12	E	A	-1.6343
13	A	A	-1.6661
14	P	A	-1.9044
15	R	A	-2.9494
16	Q	A	-2.8321
17	R	A	-2.9039
18	V	A	0.0000
19	T	A	-0.5841
20	I	A	0.0000
21	S	A	-0.3765
22	C	A	0.0000
23	S	A	-0.4611
24	G	A	-0.6728
25	S	A	-1.4190
26	R	A	-2.6392
27	S	A	-1.5169
28	N	A	0.0000
29	I	A	0.0000
30	G	A	-2.0954
31	K	A	-2.4039
32	N	A	-1.5057
33	A	A	-1.0724
34	V	A	0.0000
35	N	A	-0.1989
36	W	A	0.0000
37	Y	A	0.0344
38	Q	A	0.0000
39	H	A	-1.3127
40	L	A	-1.3602
41	P	A	-1.0342
42	G	A	-1.4115
43	K	A	-2.1983
44	A	A	-1.2994
45	P	A	-1.2156
46	K	A	-1.2499
47	L	A	0.0921
48	L	A	0.0000
49	I	A	0.0000
50	Y	A	-0.1287
51	H	A	-1.3260
52	D	A	-1.6387
53	D	A	-1.8960
54	L	A	-0.2263
55	L	A	0.0573
56	S	A	-0.1053
57	S	A	-0.1009
58	G	A	-0.6098
59	V	A	-0.5074
60	S	A	-1.0103
61	D	A	-1.9289
62	R	A	-1.5090
63	F	A	0.0000
64	S	A	-0.9668
65	G	A	-1.0673
66	S	A	-1.3221
67	K	A	-1.4848
68	S	A	-0.8600
69	G	A	-1.3623
70	T	A	-1.4018	mutated: IT70A
71	S	A	-0.9007
72	A	A	0.0000
73	S	A	-0.7368
74	L	A	0.0000
75	A	A	-0.6239
76	I	A	0.0000
77	S	A	-1.9561
78	G	A	-2.0374
79	L	A	0.0000
80	Q	A	-2.1925
81	S	A	-1.8984
82	E	A	-2.3980
83	D	A	0.0000
84	E	A	-2.1328
85	A	A	0.0000
86	D	A	-1.1923
87	Y	A	0.0000
88	Y	A	-0.0682
89	C	A	0.0000
90	A	A	0.0000
91	A	A	0.0000
92	W	A	0.1599
93	D	A	0.0000
94	D	A	-0.9679
95	S	A	-0.2141
96	L	A	0.7132
97	N	A	-0.7043
98	G	A	-0.2092
99	P	A	0.2479
100	V	A	0.6046
101	F	A	1.0007
102	G	A	0.1573
103	G	A	-0.5806
104	G	A	-0.5562
105	T	A	0.0000
106	K	A	-1.7587
107	L	A	0.0000
108	T	A	-1.1476
109	V	A	0.0000
110	L	A	-0.9026
111	G	A	-1.0089
112	Q	A	-1.1217
113	P	A	-1.2979
114	K	A	-2.1119
115	A	A	-1.3341
116	A	A	-0.7810
117	P	A	-0.5399
118	S	A	-0.3610
119	V	A	0.0000
120	T	A	-0.0239
121	L	A	0.0000
122	F	A	0.9704
123	P	A	0.2665
124	P	A	0.0000
125	S	A	-1.0331
126	S	A	-1.5761
127	E	A	-2.8297
128	E	A	-2.4716
129	L	A	-2.3550
130	Q	A	-2.5936
131	A	A	-2.1941
132	N	A	-2.9079
133	K	A	-3.0547
134	A	A	0.0000
135	T	A	-0.2076
136	L	A	0.0000
137	V	A	0.7631
138	C	A	0.0000
139	L	A	1.0214
140	I	A	0.0000
141	S	A	-0.8288
142	D	A	-1.9627
143	F	A	0.0000
144	Y	A	0.0000
145	P	A	0.0000
146	G	A	-1.0700
147	A	A	-0.3052
148	V	A	0.0136
149	T	A	-0.0253
150	V	A	-0.0806
151	A	A	-0.5032
152	W	A	0.0000
153	K	A	-1.1840
154	A	A	0.0000
155	D	A	-1.4218
156	S	A	-0.9586
157	S	A	-0.8307
158	P	A	-0.8942
159	V	A	-0.9027
160	K	A	-1.9107
161	A	A	-1.0887
162	G	A	-1.0381
163	V	A	-1.1476
164	E	A	-1.8650
165	T	A	-0.6907
166	T	A	-0.4709
167	T	A	-0.4977
168	P	A	-0.6420
169	S	A	-1.4460
170	K	A	-2.8534
171	Q	A	-2.5544
172	S	A	-1.7817
173	N	A	-2.2846
174	N	A	-2.7966
175	K	A	-2.5572
176	Y	A	-1.7878
177	A	A	-0.9868
178	A	A	0.0000
179	S	A	0.1358
180	S	A	0.0000
181	Y	A	0.0899
182	L	A	0.0000
183	S	A	-0.6908
184	L	A	-1.1361
185	T	A	-1.8717
186	P	A	-2.5626
187	E	A	-3.1885
188	Q	A	-2.3115
189	W	A	0.0000
190	K	A	-3.1559
191	S	A	-2.4348
192	H	A	-2.4971
193	R	A	-2.5941
194	S	A	0.0000
195	Y	A	0.0000
196	S	A	-1.1704
197	C	A	0.0000
198	Q	A	-1.0721
199	V	A	0.0000
200	T	A	-0.4783
201	H	A	0.0000
202	E	A	-1.2821
203	G	A	-0.9255
204	S	A	-0.5717
205	T	A	-0.6165
206	V	A	-0.8406
207	E	A	-2.2533
208	K	A	-1.8319
209	T	A	-1.0433
210	V	A	0.0000
211	A	A	-1.3020
212	P	A	-1.4608
213	T	A	-1.4121
214	E	A	-1.5778
215	C	A	-0.3171
216	S	A	-0.4036

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	-0.8847	3.262
4.5	-0.9347	3.2477
5.0	-0.9976	3.2326
5.5	-1.0605	3.2172
6.0	-1.106	3.2018
6.5	-1.1196	3.1864
7.0	-1.1008	3.1711
7.5	-1.0609	3.1564
8.0	-1.0101	3.1432
8.5	-0.9524	3.1332
9.0	-0.8886	3.1274