Project name: 4952d96f5e7740a

Chain sequence(s)	H: QVQLVQSGAEVVKPGASVKLSCKASGYTFTSYWINWVKQRPGQGLEWIGNIYPSDSYTNYNQKFKDKATLTVDKSTSTAYMELSSPTSEDTAVYYCTRDYYGANYGLGFAYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSC; L: IVLTQSPASLAVSLGQRATMSCRASESVDSYGNSFMHWYQQKPGQPPKLLIYLASNLESGVPARFSGSGSGTDFTLTINPVEADDAATYYCQRNNEVPYTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
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]                                                (00:00:00)
[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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4952d96f5e7740a/tmp/folded.pdb                (00:04:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:56)

• Minimal score value: -3.7148
• Maximal score value: 2.2958
• Average score: -0.6812
• Total score value: -300.4164

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
17	Q	H	-1.5450
18	V	H	-1.0252
19	Q	H	-1.1223
20	L	H	-0.1136
21	V	H	0.5371
22	Q	H	-0.1885
23	S	H	-0.4757
24	G	H	-0.7128
25	A	H	-0.4357
26	E	H	-1.0192
27	V	H	-0.0120
28	V	H	0.0000
29	K	H	-1.8348
30	P	H	-1.3690
31	G	H	-1.1719
32	A	H	-0.9421
33	S	H	-1.1771
34	V	H	-1.3954
35	K	H	-1.9692
36	L	H	0.0000
37	S	H	-0.5216
38	C	H	0.0000
39	K	H	-0.4134
40	A	H	0.0000
41	S	H	-0.7790
42	G	H	-1.0440
43	Y	H	-0.3907
44	T	H	-0.0599
45	F	H	0.0000
46	T	H	-0.6789
47	S	H	0.0250
48	Y	H	0.8581
49	W	H	0.0000
50	I	H	0.0000
51	N	H	0.0000
52	W	H	0.0000
53	V	H	0.0000
54	K	H	0.0000
55	Q	H	-0.8540
56	R	H	-1.5012
57	P	H	-1.0055
58	G	H	-1.4201
59	Q	H	-1.9687
60	G	H	-1.3770
61	L	H	0.0000
62	E	H	-1.0297
63	W	H	0.0000
64	I	H	0.0000
65	G	H	0.0000
66	N	H	0.0000
67	I	H	0.0000
68	Y	H	0.0698
69	P	H	0.0000
70	S	H	-1.1416
71	D	H	-1.5162
72	S	H	-0.4734
73	Y	H	0.6528
74	T	H	0.3621
75	N	H	-0.0013
76	Y	H	-1.1026
77	N	H	-1.8802
78	Q	H	-2.8707
79	K	H	-3.1302
80	F	H	0.0000
81	K	H	-3.5119
82	D	H	-3.2408
83	K	H	-2.1229
84	A	H	0.0000
85	T	H	-1.1124
86	L	H	0.0000
87	T	H	0.0297
88	V	H	-0.6817
89	D	H	-1.3485
90	K	H	-1.9185
91	S	H	-1.1424
92	T	H	-0.8954
93	S	H	-0.9937
94	T	H	-0.6274
95	A	H	0.0000
96	Y	H	-0.5075
97	M	H	0.0000
98	E	H	-1.5571
99	L	H	0.0000
100	S	H	-1.2278
101	S	H	-1.1069
102	P	H	0.0000
103	T	H	-1.2470
104	S	H	-1.4040
105	E	H	-2.0326
106	D	H	0.0000
107	T	H	-0.4238
108	A	H	0.0000
109	V	H	0.3554
110	Y	H	0.0000
111	Y	H	0.0000
112	C	H	0.0000
113	T	H	0.0000
114	R	H	0.0000
115	D	H	0.0000
116	Y	H	2.1275
117	Y	H	1.9300
118	G	H	0.7437
119	A	H	0.1131
120	N	H	-0.9690
121	Y	H	-0.0897
122	G	H	0.0000
123	L	H	0.9939
124	G	H	0.0000
125	F	H	0.0000
126	A	H	0.6406
127	Y	H	0.2990
128	W	H	-0.2361
129	G	H	0.0000
130	Q	H	-1.0555
131	G	H	0.0000
132	T	H	0.0000
133	L	H	0.7425
134	V	H	0.0000
135	T	H	-0.3065
136	V	H	0.0000
137	S	H	-0.5489
138	S	H	-0.7238
139	A	H	-0.4815
140	S	H	-0.5621
141	T	H	-0.8288
142	K	H	-1.5929
143	G	H	-1.8285
144	P	H	-0.9760
145	S	H	-0.4476
146	V	H	0.0000
147	F	H	-0.6574
148	P	H	-1.0208
149	L	H	0.0000
150	A	H	-1.2479
151	P	H	0.0000
152	S	H	-1.1805
153	S	H	-0.8941
154	K	H	-1.4101
155	S	H	0.0000
156	T	H	-0.8300
157	S	H	-0.7560
158	G	H	-0.8130
159	G	H	-0.8789
160	T	H	-0.6084
161	A	H	0.0000
162	A	H	0.0000
163	L	H	0.0000
164	G	H	0.0000
165	C	H	0.0000
166	L	H	0.0000
167	V	H	0.0000
168	K	H	-0.5457
169	D	H	-0.9190
170	Y	H	0.0000
171	F	H	0.0000
172	P	H	-1.1366
173	E	H	-1.1523
174	P	H	-1.1593
175	V	H	-0.7130
176	T	H	-0.5363
177	V	H	-0.0824
178	S	H	-0.4293
179	W	H	0.0000
180	N	H	-0.7948
181	S	H	-0.7090
182	G	H	-0.6293
183	A	H	-0.3056
184	L	H	-0.0679
185	T	H	-0.2180
186	S	H	-0.1927
187	G	H	-0.1805
188	V	H	0.1580
189	H	H	-0.1524
190	T	H	-0.0010
191	F	H	0.0000
192	P	H	-0.2319
193	A	H	0.3863
194	V	H	0.7581
195	L	H	1.4308
196	Q	H	0.2250
197	S	H	-0.0226
198	S	H	-0.2337
199	G	H	0.0108
200	L	H	-0.0375
201	Y	H	0.3546
202	S	H	0.1480
203	L	H	0.0000
204	S	H	0.0000
205	S	H	0.0000
206	V	H	0.0000
207	V	H	0.0000
208	T	H	-0.1438
209	V	H	0.0000
210	P	H	-0.5495
211	S	H	-0.6067
212	S	H	-0.6221
213	S	H	-0.6615
214	L	H	-0.8584
215	G	H	-1.0400
216	T	H	-0.8432
217	Q	H	-1.4257
218	T	H	-1.2262
219	Y	H	0.0000
220	I	H	-1.2654
221	C	H	0.0000
222	N	H	-1.6364
223	V	H	0.0000
224	N	H	-2.2220
225	H	H	0.0000
226	K	H	-2.9131
227	P	H	-1.8461
228	S	H	-1.9722
229	N	H	-2.7046
230	T	H	-2.2246
231	K	H	-2.8344
232	V	H	-1.6159
233	D	H	-2.6939
234	K	H	-2.0826
235	R	H	-2.6794
236	V	H	0.0000
237	E	H	-2.9180
238	P	H	-1.8788
239	K	H	-2.3617
240	S	H	-1.1722
241	C	H	-0.1727
18	I	L	2.2958
19	V	L	2.1929
20	L	L	0.5590
21	T	L	-0.4051
22	Q	L	-0.6982
23	S	L	-0.6336
24	P	L	-0.5419
25	A	L	-0.6653
26	S	L	-0.8099
27	L	L	-0.5724
28	A	L	-0.6476
29	V	L	0.0000
30	S	L	-1.3186
31	L	L	-0.7858
32	G	L	-1.3954
33	Q	L	-2.4669
34	R	L	-2.8320
35	A	L	0.0000
36	T	L	-0.6399
37	M	L	0.0000
38	S	L	-0.9656
39	C	L	0.0000
40	R	L	-2.3188
41	A	L	0.0000
42	S	L	-0.5318
43	E	L	-1.5299
44	S	L	-1.5340
45	V	L	0.0000
46	D	L	-1.6621
47	S	L	-0.6106
48	Y	L	0.4749
49	G	L	-0.6848
50	N	L	-1.3835
51	S	L	-1.0322
52	F	L	0.0000
53	M	L	0.0000
54	H	L	0.0000
55	W	L	0.0000
56	Y	L	0.0000
57	Q	L	0.0000
58	Q	L	-1.3786
59	K	L	-1.8255
60	P	L	-1.4761
61	G	L	-1.5080
62	Q	L	-2.1468
63	P	L	-1.4522
64	P	L	0.0000
65	K	L	-1.4871
66	L	L	0.0000
67	L	L	0.0000
68	I	L	0.0000
69	Y	L	0.3744
70	L	L	0.0849
71	A	L	0.0000
72	S	L	-0.4472
73	N	L	-0.3921
74	L	L	0.0358
75	E	L	-0.5107
76	S	L	-0.5182
77	G	L	-0.5097
78	V	L	-0.3065
79	P	L	-0.2445
80	A	L	-0.3189
81	R	L	-0.9649
82	F	L	0.0000
83	S	L	-0.5463
84	G	L	-0.3633
85	S	L	-0.8201
86	G	L	-1.2657
87	S	L	-1.2421
88	G	L	-1.6366
89	T	L	-1.9704
90	D	L	-2.3991
91	F	L	0.0000
92	T	L	-0.8546
93	L	L	0.0000
94	T	L	-0.9039
95	I	L	0.0000
96	N	L	-2.5552
97	P	L	-2.1506
98	V	L	0.0000
99	E	L	-2.1719
100	A	L	-1.7894
101	D	L	-2.3508
102	D	L	0.0000
103	A	L	-1.4673
104	A	L	0.0000
105	T	L	-1.1012
106	Y	L	0.0000
107	Y	L	0.0000
108	C	L	0.0000
109	Q	L	0.0000
110	R	L	0.0000
111	N	L	0.0000
112	N	L	-1.0300
113	E	L	-0.9121
114	V	L	0.1364
115	P	L	0.0975
116	Y	L	0.0000
117	T	L	0.5814
118	F	L	0.0000
119	G	L	-0.3690
120	G	L	-0.8541
121	G	L	-0.9817
122	T	L	0.0000
123	K	L	-1.9246
124	L	L	0.0000
125	E	L	-1.6742
126	I	L	0.0000
127	K	L	-1.5180
128	R	L	-1.1104
129	T	L	0.0481
130	V	L	1.0897
131	A	L	0.4875
132	A	L	0.1000
133	P	L	-0.0700
134	S	L	-0.2208
135	V	L	0.0000
136	F	L	0.0000
137	I	L	0.0000
138	F	L	0.0000
139	P	L	-0.9647
140	P	L	-0.7125
141	S	L	-1.6430
142	D	L	-2.7796
143	E	L	-2.7610
144	Q	L	0.0000
145	L	L	-1.8427
146	K	L	-2.6898
147	S	L	-1.6597
148	G	L	-1.1045
149	T	L	-0.7076
150	A	L	0.0000
151	S	L	0.0000
152	V	L	0.0000
153	V	L	0.0000
154	C	L	0.0000
155	L	L	0.0000
156	L	L	0.0000
157	N	L	-0.3975
158	N	L	-0.8115
159	F	L	0.0000
160	Y	L	0.0000
161	P	L	-1.6172
162	R	L	-3.0561
163	E	L	-3.1874
164	A	L	-2.3684
165	K	L	-2.4016
166	V	L	-0.9608
167	Q	L	-0.3849
168	W	L	0.0000
169	K	L	-0.4009
170	V	L	0.0000
171	D	L	-1.3188
172	N	L	-1.2048
173	A	L	-0.1906
174	L	L	0.8654
175	Q	L	-0.0352
176	S	L	-0.3816
177	G	L	-0.9742
178	N	L	-0.9431
179	S	L	-1.3363
180	Q	L	-1.8753
181	E	L	-1.8725
182	S	L	-0.7621
183	V	L	-0.7305
184	T	L	-1.1496
185	E	L	-2.3216
186	Q	L	-2.0341
187	D	L	-2.0583
188	S	L	-2.0308
189	K	L	-2.2791
190	D	L	-1.8032
191	S	L	-1.9770
192	T	L	0.0000
193	Y	L	0.0000
194	S	L	0.0000
195	L	L	0.0000
196	S	L	0.0000
197	S	L	0.0000
198	T	L	-0.8009
199	L	L	0.0000
200	T	L	-0.2540
201	L	L	-0.5700
202	S	L	-0.9144
203	K	L	-1.8058
204	A	L	-1.9266
205	D	L	-2.5376
206	Y	L	0.0000
207	E	L	-3.7148
208	K	L	-3.5202
209	H	L	-2.9632
210	K	L	-3.0547
211	V	L	-1.3643
212	Y	L	0.0000
213	A	L	0.0000
214	C	L	0.0000
215	E	L	-0.5720
216	V	L	0.0000
217	T	L	-1.1738
218	H	L	0.0000
219	Q	L	-1.6810
220	G	L	-0.3567
221	L	L	-0.3536
222	S	L	-0.4540
223	S	L	-0.4180
224	P	L	-0.5054
225	V	L	0.1506
226	T	L	-0.1914
227	K	L	-0.5113
228	S	L	-0.5118
229	F	L	0.0000
230	N	L	-2.2680
231	R	L	-3.0429
232	G	L	-2.3314
233	E	L	-2.6708

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	-0.6572	2.9917
4.5	-0.7043	2.9063
5.0	-0.76	2.8021
5.5	-0.814	2.6958
6.0	-0.8544	2.6042
6.5	-0.8709	2.5422
7.0	-0.8615	2.5112
7.5	-0.8336	2.4991
8.0	-0.7949	2.495
8.5	-0.7483	2.4936
9.0	-0.6949	2.4932