Project name: b5be988efb4e3d5 [mutate: KQ57H] [mutate: QT57H]

Chain sequence(s)	H: QVQLVESGGGVVQPGRSLRLDCKASGITFSNSGMHWVRQAPGKGLEWVAVIWYDGSQRYYADSVKGRFTISRDNSKNTLFLQMNSLRAEDTAVYYCATNDDYWGQGTLVTVSSASTKGPSVFPLAPCSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESK; L: STGEIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQSSNWPRTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; G: LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPERFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAEL
Selected Chain(s)	H,L,G
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	QT57H
Energy difference between WT (input) and mutated protein (by FoldX)	1.3742 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 all 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                                                       (00:02:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6c44c432b0a29fc/tmp/folded.pdb                (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:32)

• Minimal score value: -4.5772
• Maximal score value: 2.2011
• Average score: -0.7719
• Total score value: -411.4064

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	H	-1.3932
2	V	H	-0.7727
3	Q	H	-1.5806
4	L	H	0.0000
5	V	H	-0.6917
6	E	H	0.0000
7	S	H	-0.7480
8	G	H	-0.8812
9	G	H	-0.4654
10	G	H	0.1042
11	V	H	0.4436
12	V	H	0.0000
13	Q	H	-1.4353
14	P	H	-1.9514
15	G	H	-2.0818
16	R	H	-2.6765
17	S	H	-2.0449
18	L	H	-1.3974
19	R	H	-2.0928
20	L	H	0.0000
21	D	H	-1.1988
22	C	H	0.0000
23	K	H	-1.7370
24	A	H	0.0000
25	S	H	-1.0808
26	G	H	-1.0695
27	I	H	-0.5826
28	T	H	-0.5263
29	F	H	0.0000
30	S	H	-1.1277
31	N	H	-0.8837
32	S	H	0.0000
33	G	H	0.0000
34	M	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.7856
40	A	H	-1.1738
41	P	H	-0.9407
42	G	H	-1.5190
43	K	H	-2.4034
44	G	H	-1.6454
45	L	H	0.0000
46	E	H	-1.1340
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	V	H	0.0000
51	I	H	0.0000
52	W	H	0.0000
53	Y	H	-1.1885
54	D	H	-1.9198
55	G	H	-1.2444
56	S	H	-0.7558
57	T	H	-0.4989	mutated: QT57H
58	R	H	-0.7618
59	Y	H	-0.2911
60	Y	H	-0.8956
61	A	H	0.0000
62	D	H	-2.6133
63	S	H	-1.8265
64	V	H	0.0000
65	K	H	-2.5415
66	G	H	-1.8056
67	R	H	-1.4151
68	F	H	0.0000
69	T	H	-0.8999
70	I	H	0.0000
71	S	H	-0.4501
72	R	H	-1.1250
73	D	H	-1.6168
74	N	H	-1.9082
75	S	H	-1.6343
76	K	H	-2.5533
77	N	H	-1.9630
78	T	H	-1.6099
79	L	H	0.0000
80	F	H	-0.6247
81	L	H	0.0000
82	Q	H	-1.1516
83	M	H	0.0000
84	N	H	-1.9431
85	S	H	-1.7522
86	L	H	0.0000
87	R	H	-2.6927
88	A	H	-1.7587
89	E	H	-2.3125
90	D	H	0.0000
91	T	H	-0.7004
92	A	H	0.0000
93	V	H	0.3008
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	T	H	0.0000
99	N	H	-0.4181
100	D	H	-0.6035
101	D	H	0.0000
102	Y	H	-0.3844
103	W	H	-0.5544
104	G	H	0.0000
105	Q	H	-1.4389
106	G	H	-0.5958
107	T	H	-0.1375
108	L	H	0.3708
109	V	H	0.0000
110	T	H	0.0000
111	V	H	0.0000
112	S	H	-0.7015
113	S	H	-0.4011
114	A	H	-0.3438
115	S	H	-0.4522
116	T	H	-0.5854
117	K	H	-1.2203
118	G	H	-1.3645
119	P	H	-0.5839
120	S	H	-0.3784
121	V	H	0.0000
122	F	H	0.0000
123	P	H	-1.1097
124	L	H	0.0000
125	A	H	-1.0541
126	P	H	0.0000
127	C	H	0.3085
134	S	H	-0.3628
135	T	H	-0.2276
136	A	H	0.0000
137	A	H	0.0000
138	L	H	0.0000
139	G	H	0.0000
140	C	H	0.0000
141	L	H	0.0000
142	V	H	0.0000
143	K	H	0.0000
144	D	H	-0.4111
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.4062
149	P	H	-0.7522
150	V	H	-0.5602
151	T	H	-0.6269
152	V	H	-0.2236
153	S	H	-0.5287
154	W	H	0.0000
155	N	H	-1.0141
156	S	H	-0.7979
157	G	H	-0.6139
158	A	H	-0.2826
159	L	H	-0.1236
160	T	H	-0.2018
161	S	H	-0.3950
162	G	H	-0.3035
163	V	H	0.1812
164	H	H	0.0000
165	T	H	-0.1136
166	F	H	0.0000
167	P	H	-0.4429
168	A	H	0.1029
169	V	H	0.3227
170	L	H	1.1103
171	Q	H	0.2629
172	S	H	-0.0359
173	S	H	-0.1685
174	G	H	0.0585
175	L	H	0.1355
176	Y	H	0.3687
177	S	H	0.0000
178	L	H	0.0000
179	S	H	0.0000
180	S	H	0.0000
181	V	H	0.0000
182	V	H	0.0000
183	T	H	-0.1403
184	V	H	0.0000
185	P	H	-0.4964
186	S	H	-0.2482
187	S	H	-0.5355
188	S	H	-0.6230
189	L	H	-0.6571
190	G	H	-0.9860
191	T	H	-0.8626
192	K	H	-1.6153
193	T	H	-1.4263
194	Y	H	0.0000
195	T	H	0.0000
196	C	H	0.0000
197	N	H	-1.6800
198	V	H	0.0000
199	D	H	-2.0415
200	H	H	0.0000
201	K	H	-2.7652
202	P	H	-1.6721
203	S	H	-1.8727
204	N	H	-2.5743
205	T	H	-2.1151
206	K	H	-2.7254
207	V	H	-1.7976
208	D	H	-2.6991
209	K	H	-2.1936
210	R	H	-2.8673
211	V	H	0.0000
212	E	H	-2.8985
213	S	H	-1.7623
214	K	H	-2.2758
-2	S	L	-0.3621
-1	T	L	-0.8859
0	G	L	-1.4811
1	E	L	-2.0890
2	I	L	0.0000
3	V	L	0.3885
4	L	L	0.0000
5	T	L	-0.7505
6	Q	L	0.0000
7	S	L	-0.7977
8	P	L	-0.3618
9	A	L	-0.4992
10	T	L	-0.3983
11	L	L	-0.2385
12	S	L	-0.5713
13	L	L	-0.8786
14	S	L	-1.1949
15	P	L	-1.5712
16	G	L	-1.7330
17	E	L	-2.2023
18	R	L	-2.5930
19	A	L	0.0000
20	T	L	-0.6368
21	L	L	0.0000
22	S	L	-0.9123
23	C	L	0.0000
24	R	L	-2.3848
25	A	L	0.0000
26	S	L	-1.0876
27	Q	L	-1.6337
28	S	L	-1.1536
29	V	L	0.0000
30	S	L	-0.5596
31	S	L	-0.5284
32	Y	L	0.1254
33	L	L	0.0000
34	A	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	0.0000
39	K	L	-1.5474
40	P	L	-1.3676
41	G	L	-1.3443
42	Q	L	-1.9197
43	A	L	0.0000
44	P	L	0.0000
45	R	L	-1.9942
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	D	L	-1.5880
51	A	L	0.0000
52	S	L	-1.2713
53	N	L	-1.7523
54	R	L	-1.7246
55	A	L	0.0000
56	T	L	-0.4789
57	G	L	-0.4113
58	I	L	-0.3528
59	P	L	-0.3274
60	A	L	-0.3388
61	R	L	-0.7999
62	F	L	0.0000
63	S	L	-0.6236
64	G	L	0.0000
65	S	L	-0.9256
66	G	L	-1.2749
67	S	L	-1.1043
68	G	L	-1.0554
69	T	L	-1.7617
70	D	L	-2.2601
71	F	L	0.0000
72	T	L	-0.7897
73	L	L	0.0000
74	T	L	-0.5911
75	I	L	0.0000
76	S	L	-1.3340
77	S	L	-1.7086
78	L	L	0.0000
79	E	L	-2.2266
80	P	L	-1.6401
81	E	L	-2.2945
82	D	L	0.0000
83	F	L	-0.7130
84	A	L	0.0000
85	V	L	-0.5118
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	0.0000
91	S	L	-0.3592
92	S	L	-0.5673
93	N	L	-1.1655
94	W	L	-0.5712
95	P	L	-0.8245
96	R	L	0.0000
97	T	L	-0.2688
98	F	L	-0.0210
99	G	L	0.0000
100	Q	L	-1.4890
101	G	L	-1.0828
102	T	L	0.0000
103	K	L	-1.0883
104	V	L	0.0000
105	E	L	0.0000
106	I	L	-0.6055
107	K	L	-1.2116
108	R	L	-0.8888
109	T	L	-0.0879
110	V	L	0.3269
111	A	L	-0.0787
112	A	L	-0.1595
113	P	L	0.0000
114	S	L	-0.1404
115	V	L	0.0000
116	F	L	0.3452
117	I	L	0.2892
118	F	L	0.0000
119	P	L	-0.6812
120	P	L	-0.7247
121	S	L	0.0000
122	D	L	-2.4708
123	E	L	-2.4222
124	Q	L	0.0000
125	L	L	-1.9083
126	K	L	-2.6619
127	S	L	-1.7375
128	G	L	-1.2479
129	T	L	-1.1422
130	A	L	0.0000
131	S	L	0.0000
132	V	L	0.0000
133	V	L	0.0000
134	C	L	0.0000
135	L	L	0.0000
136	L	L	0.0000
137	N	L	0.0000
138	N	L	-0.9500
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.8040
142	R	L	-3.1376
143	E	L	-3.2256
144	A	L	-2.2066
145	K	L	-2.1186
146	V	L	-0.8409
147	Q	L	-0.4030
148	W	L	0.0000
149	K	L	-0.6072
150	V	L	0.0000
151	D	L	-2.1077
152	N	L	-1.4634
153	A	L	-0.3363
154	L	L	0.6730
155	Q	L	-0.1280
156	S	L	-0.4389
157	G	L	-0.9698
158	N	L	-0.9422
159	S	L	-1.2552
160	Q	L	-1.5625
161	E	L	-2.0269
162	S	L	-0.8997
163	V	L	-0.8726
164	T	L	0.0000
165	E	L	-2.2528
166	Q	L	-1.8401
167	D	L	-1.8339
168	S	L	-1.6641
169	K	L	-2.2308
170	D	L	-1.6585
171	S	L	-1.6039
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	L	L	0.0000
176	S	L	0.0000
177	S	L	0.0000
178	T	L	-0.7269
179	L	L	0.0000
180	T	L	-0.4706
181	L	L	-0.7483
182	S	L	-1.1970
183	K	L	-2.4055
184	A	L	-2.0150
185	D	L	-2.5247
186	Y	L	0.0000
187	E	L	-3.7302
188	K	L	-3.6789
189	H	L	-2.9539
190	K	L	-2.9104
191	V	L	-1.3889
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.5014
196	V	L	0.0000
197	T	L	-1.0654
198	H	L	0.0000
199	Q	L	-1.7416
200	G	L	-0.4833
201	L	L	-0.2687
202	S	L	-0.4895
203	S	L	-0.4353
204	P	L	-0.4616
205	V	L	0.0798
206	T	L	-0.3493
207	K	L	-0.5469
208	S	L	-0.5398
209	F	L	-1.0346
210	N	L	-2.1317
211	R	L	-2.6167
212	G	L	-2.1814
213	E	L	-2.5611
25	L	G	0.4300
26	D	G	-1.2285
27	S	G	-0.7274
28	P	G	0.0000
29	D	G	-1.1466
30	R	G	-1.1827
31	P	G	-0.7820
32	W	G	-1.0598
33	N	G	-1.7166
34	P	G	-1.0644
35	P	G	0.0000
36	T	G	-0.4823
37	F	G	0.0000
38	S	G	-0.0462
39	P	G	0.2939
40	A	G	0.4117
41	L	G	1.5602
42	L	G	1.7592
43	V	G	2.2011
44	V	G	0.3942
45	T	G	-1.6905
46	E	G	-3.7902
47	G	G	-3.7634
48	D	G	-3.7976
49	N	G	-2.8065
50	A	G	0.0000
51	T	G	-0.4114
52	F	G	0.0000
53	T	G	-0.3334
54	C	G	0.0000
55	S	G	-0.9564
56	F	G	0.0000
57	S	G	-1.3979
58	N	G	-1.5581
59	T	G	-0.9714
60	S	G	-1.0032
61	E	G	-1.7598
62	S	G	-0.4262
63	F	G	0.3657
64	V	G	0.5258
65	L	G	0.0000
66	N	G	0.0000
67	W	G	0.0000
68	Y	G	-1.5477
69	R	G	-1.9996
70	M	G	-1.9724
71	S	G	-1.4883
72	P	G	-1.0712
73	S	G	-1.3294
74	N	G	-2.2773
75	Q	G	-2.3900
76	T	G	-2.3213
77	D	G	-3.0586
78	K	G	-2.4772
79	L	G	-1.4407
80	A	G	-1.3239
81	A	G	-0.8370
82	F	G	-0.6507
83	P	G	-0.8755
84	E	G	-1.9523
94	R	G	-1.9925
95	F	G	-1.2002
96	R	G	-2.0153
97	V	G	-1.0589
98	T	G	-1.0325
99	Q	G	-1.2932
100	L	G	-1.0973
101	P	G	-1.1677
102	N	G	-1.7398
103	G	G	-2.0349
104	R	G	-2.7353
105	D	G	-1.7954
106	F	G	0.0000
107	H	G	-0.7688
108	M	G	0.0000
109	S	G	0.0000
110	V	G	0.0000
111	V	G	-2.5732
112	R	G	-4.1511
113	A	G	0.0000
114	R	G	-4.5772
115	R	G	-4.0856
116	N	G	-2.8685
117	D	G	0.0000
118	S	G	-1.5089
119	G	G	-0.8259
120	T	G	0.0000
121	Y	G	0.0000
122	L	G	0.0000
123	C	G	0.0000
124	G	G	0.0000
125	A	G	0.0000
126	I	G	0.8010
127	S	G	0.5025
128	L	G	0.7970
129	A	G	0.0000
130	P	G	-0.5782
131	K	G	-0.9748
132	A	G	-0.2310
133	Q	G	-0.0651
134	I	G	0.7387
135	K	G	-0.8404
136	E	G	-1.6937
137	S	G	0.0000
138	L	G	0.1302
139	R	G	-1.3379
140	A	G	0.0000
141	E	G	-0.2507
142	L	G	0.6050

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	-0.7636	2.3067
4.5	-0.8125	2.2692
5.0	-0.871	2.2226
5.5	-0.9287	2.1744
6.0	-0.9744	2.1321
6.5	-0.9994	2.1029
7.0	-1.0024	2.088
7.5	-0.9904	2.0821
8.0	-0.9697	2.08
8.5	-0.9425	2.0794
9.0	-0.9084	2.0792