Project name: 573dd7705b7ffb9

Chain sequence(s)	H: VQLVQSGAEVKKPGSSVMVSCQASGKSLLDYIINWVRQAPGQGPEWMGGINVATGTVHYGPKFQGRVTITADESTDTAYMELSSLRSEDTAMYYCAAGISLDESGNIIIGWGQGTLVTVSS; L: DIQMTQSPSSLSAAVGDRVTITCQSSTPVGNTVDWYQQKPGKAPKLLIYVGSQRAPGVPSRFSGSGSGTDFSLTISSLQPEDVATYYCQVRDNYPPSWGGGTKVEIK
Selected Chain(s)	H,L
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/573dd7705b7ffb9/tmp/folded.pdb                (00:07:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:39)

• Minimal score value: -3.2569
• Maximal score value: 3.992
• Average score: -0.5486
• Total score value: -125.0862

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	V	H	0.7982
2	Q	H	-0.4395
3	L	H	0.0000
4	V	H	0.6251
5	Q	H	-0.0500
6	S	H	-0.2309
7	G	H	-0.3168
8	A	H	0.1313
9	E	H	0.2310
10	V	H	0.8861
11	K	H	-1.0530
12	K	H	-2.2820
13	P	H	-2.3722
14	G	H	-1.7794
15	S	H	-1.4362
16	S	H	-1.0856
17	V	H	0.0000
18	M	H	-0.0505
19	V	H	0.0000
20	S	H	-0.0459
21	C	H	0.0000
22	Q	H	-0.8091
23	A	H	0.0000
24	S	H	-0.5114
25	G	H	-0.6293
26	K	H	-1.0681
27	S	H	-0.9719
28	L	H	0.0000
29	L	H	-0.4142
30	D	H	-0.9936
31	Y	H	0.3899
32	I	H	1.5378
33	I	H	0.0000
34	N	H	0.5944
35	W	H	0.0000
36	V	H	0.0000
37	R	H	0.0000
38	Q	H	-0.5618
39	A	H	-0.9824
40	P	H	-1.0449
41	G	H	-1.2055
42	Q	H	-1.7148
43	G	H	-0.9801
44	P	H	0.0000
45	E	H	-0.5837
46	W	H	0.0184
47	M	H	0.0000
48	G	H	0.0000
49	G	H	0.0000
50	I	H	0.0000
51	N	H	0.5041
52	V	H	0.0016
53	A	H	-0.0902
54	T	H	-0.0399
55	G	H	-0.0873
56	T	H	0.1435
57	V	H	0.8245
58	H	H	0.6450
59	Y	H	0.4813
60	G	H	0.0000
61	P	H	-1.3266
62	K	H	-2.2607
63	F	H	0.0000
64	Q	H	-2.1448
65	G	H	-1.9632
66	R	H	-2.6490
67	V	H	0.0000
68	T	H	-0.7325
69	I	H	0.0000
70	T	H	-0.4346
71	A	H	-0.9284
72	D	H	-1.7514
73	E	H	-1.8570
74	S	H	-1.1886
75	T	H	-1.1934
76	D	H	-1.4255
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	-0.1940
80	M	H	0.0000
81	E	H	-0.9876
82	L	H	0.0000
83	S	H	-1.3908
84	S	H	-1.5815
85	L	H	0.0000
86	R	H	-3.2569
87	S	H	-2.5554
88	E	H	-2.6966
89	D	H	-1.8134
90	T	H	-0.9223
91	A	H	0.0000
92	M	H	0.3173
93	Y	H	0.0000
94	Y	H	0.0000
95	C	H	0.0000
96	A	H	0.0000
97	A	H	0.5613
98	G	H	1.2068
99	I	H	3.5875
100	S	H	2.2936
101	L	H	1.7868
102	D	H	-1.1297
103	E	H	-2.4944
104	S	H	-1.7459
105	G	H	-1.2453
106	N	H	-0.3332
107	I	H	2.8841
108	I	H	3.9920
109	I	H	3.9426
110	G	H	1.5298
111	W	H	0.1369
112	G	H	0.0000
113	Q	H	-1.2412
114	G	H	-0.4672
115	T	H	0.0000
116	L	H	0.6794
117	V	H	0.0000
118	T	H	-0.3382
119	V	H	0.0000
120	S	H	-1.5374
121	S	H	-1.6640
122	D	L	-1.9848
123	I	L	-1.4646
124	Q	L	-1.7684
125	M	L	0.0000
126	T	L	-0.8342
127	Q	L	0.0000
128	S	L	-0.4697
129	P	L	-0.3154
130	S	L	-0.4695
131	S	L	-0.6349
132	L	L	-0.4673
133	S	L	-1.0574
134	A	L	0.0000
135	A	L	-0.8408
136	V	L	-0.3376
137	G	L	-1.0688
138	D	L	-2.0321
139	R	L	-2.6527
140	V	L	0.0000
141	T	L	-0.6070
142	I	L	0.0000
143	T	L	-0.7353
144	C	L	0.0000
145	Q	L	-1.8603
146	S	L	-1.2841
147	S	L	-1.0742
148	T	L	-0.7895
149	P	L	-1.0479
150	V	L	0.0000
151	G	L	-1.5020
152	N	L	-1.9151
153	T	L	-1.1089
154	V	L	0.0000
155	D	L	0.0000
156	W	L	0.0000
157	Y	L	-0.1711
158	Q	L	-0.9126
159	Q	L	0.0000
160	K	L	-2.1027
161	P	L	-1.4565
162	G	L	-1.7393
163	K	L	-2.7406
164	A	L	-1.6550
165	P	L	0.0000
166	K	L	-1.5237
167	L	L	-0.2748
168	L	L	0.0000
169	I	L	0.0000
170	Y	L	-0.1202
171	V	L	-0.4786
172	G	L	0.0000
173	S	L	-1.1380
174	Q	L	-1.5233
175	R	L	-1.7473
176	A	L	0.0000
177	P	L	-0.8379
178	G	L	-0.8155
179	V	L	0.0000
180	P	L	-0.8526
181	S	L	-1.0441
182	R	L	-1.4364
183	F	L	0.0000
184	S	L	-0.9848
185	G	L	-0.7534
186	S	L	-0.9513
187	G	L	-1.3798
188	S	L	-1.4095
189	G	L	-1.5195
190	T	L	-1.7329
191	D	L	-2.5077
192	F	L	0.0000
193	S	L	-0.8177
194	L	L	0.0000
195	T	L	-0.6953
196	I	L	0.0000
197	S	L	-1.7188
198	S	L	-1.6097
199	L	L	0.0000
200	Q	L	-1.2033
201	P	L	-1.2239
202	E	L	-2.0585
203	D	L	0.0000
204	V	L	-1.0757
205	A	L	0.0000
206	T	L	-0.7671
207	Y	L	0.0000
208	Y	L	0.0000
209	C	L	0.0000
210	Q	L	0.0000
211	V	L	0.0000
212	R	L	-1.3186
213	D	L	-1.4634
214	N	L	-1.3337
215	Y	L	0.1569
216	P	L	-0.2166
217	P	L	0.0000
218	S	L	-0.5962
219	W	L	-0.2412
220	G	L	0.0000
221	G	L	-0.8784
222	G	L	0.0000
223	T	L	0.0000
224	K	L	-0.9470
225	V	L	0.0000
226	E	L	-1.9005
227	I	L	-0.9580
228	K	L	-1.5373

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	-0.3904	6.4996
4.5	-0.4406	6.4396
5.0	-0.5018	6.3696
5.5	-0.5638	6.2957
6.0	-0.6169	6.2204
6.5	-0.6535	6.1448
7.0	-0.6713	6.1015
7.5	-0.6746	6.1015
8.0	-0.6693	6.1015
8.5	-0.6571	6.1015
9.0	-0.6369	6.1015