Project name: b5be988efb4e3d5 [mutate: KQ57H]

Chain sequence(s)	H: QVQLVESGGGVVQPGRSLRLDCKASGITFSNSGMHWVRQAPGKGLEWVAVIWYDGSKRYYADSVKGRFTISRDNSKNTLFLQMNSLRAEDTAVYYCATNDDYWGQGTLVTVSSASTKGPSVFPLAPCSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESK; 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	KQ57H
Energy difference between WT (input) and mutated protein (by FoldX)	0.591727 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:02:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/723bd4b270a5317/tmp/folded.pdb                (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:36)

• Minimal score value: -4.5619
• Maximal score value: 2.2004
• Average score: -0.772
• Total score value: -411.4679

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	-1.3943
2	V	H	-0.7752
3	Q	H	-1.5755
4	L	H	0.0000
5	V	H	-0.6641
6	E	H	0.0000
7	S	H	-0.7444
8	G	H	-0.8828
9	G	H	-0.4664
10	G	H	0.1040
11	V	H	0.4435
12	V	H	0.0000
13	Q	H	-1.4341
14	P	H	-1.9509
15	G	H	-2.0779
16	R	H	-2.6784
17	S	H	-2.0527
18	L	H	-1.4030
19	R	H	-2.0966
20	L	H	0.0000
21	D	H	-1.1982
22	C	H	0.0000
23	K	H	-1.7409
24	A	H	0.0000
25	S	H	-1.0798
26	G	H	-1.0705
27	I	H	-0.5849
28	T	H	-0.5272
29	F	H	0.0000
30	S	H	-1.1394
31	N	H	-0.8917
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	-0.7863
40	A	H	-1.1744
41	P	H	-0.9410
42	G	H	-1.5188
43	K	H	-2.4034
44	G	H	-1.6239
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	-1.3010
54	D	H	-2.0988
55	G	H	-1.4764
56	S	H	-1.0924
57	Q	H	-1.1836	mutated: KQ57H
58	R	H	-1.1512
59	Y	H	-0.5379
60	Y	H	-0.9461
61	A	H	0.0000
62	D	H	-2.6219
63	S	H	-1.8241
64	V	H	0.0000
65	K	H	-2.5561
66	G	H	-1.8101
67	R	H	-1.4252
68	F	H	0.0000
69	T	H	-0.9183
70	I	H	0.0000
71	S	H	-0.4548
72	R	H	-1.1331
73	D	H	-1.6189
74	N	H	-1.9177
75	S	H	-1.6363
76	K	H	-2.5587
77	N	H	-1.9736
78	T	H	-1.6153
79	L	H	0.0000
80	F	H	-0.6299
81	L	H	0.0000
82	Q	H	-1.1561
83	M	H	0.0000
84	N	H	-1.9617
85	S	H	-1.7598
86	L	H	0.0000
87	R	H	-2.6935
88	A	H	-1.7580
89	E	H	-2.3123
90	D	H	0.0000
91	T	H	-0.7009
92	A	H	0.0000
93	V	H	0.2986
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	-0.4146
100	D	H	-0.5975
101	D	H	0.0000
102	Y	H	-0.3834
103	W	H	-0.5498
104	G	H	0.0000
105	Q	H	-1.4300
106	G	H	-0.5892
107	T	H	-0.1342
108	L	H	0.3700
109	V	H	0.0000
110	T	H	0.0000
111	V	H	0.0000
112	S	H	-0.7013
113	S	H	-0.4015
114	A	H	-0.3478
115	S	H	-0.4585
116	T	H	-0.5969
117	K	H	-1.2485
118	G	H	-1.3825
119	P	H	-0.6002
120	S	H	-0.3899
121	V	H	0.0000
122	F	H	0.0000
123	P	H	-1.1098
124	L	H	0.0000
125	A	H	-1.0545
126	P	H	0.0000
127	C	H	0.3085
134	S	H	-0.3628
135	T	H	-0.2275
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	-0.4397
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.4046
149	P	H	-0.7515
150	V	H	-0.5614
151	T	H	-0.6285
152	V	H	-0.2252
153	S	H	-0.5288
154	W	H	0.0000
155	N	H	-1.0121
156	S	H	-0.7969
157	G	H	-0.6133
158	A	H	-0.2821
159	L	H	-0.1234
160	T	H	-0.2020
161	S	H	-0.3957
162	G	H	-0.3045
163	V	H	0.1805
164	H	H	0.0000
165	T	H	-0.1124
166	F	H	0.0000
167	P	H	-0.4403
168	A	H	0.1044
169	V	H	0.3220
170	L	H	1.1072
171	Q	H	0.2593
172	S	H	-0.0354
173	S	H	-0.1721
174	G	H	0.0540
175	L	H	0.1211
176	Y	H	0.3583
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	-0.1407
184	V	H	0.0000
185	P	H	-0.4950
186	S	H	-0.2481
187	S	H	-0.5338
188	S	H	-0.6185
189	L	H	-0.6531
190	G	H	-0.9822
191	T	H	-0.8558
192	K	H	-1.6012
193	T	H	-1.4180
194	Y	H	0.0000
195	T	H	0.0000
196	C	H	0.0000
197	N	H	-1.6812
198	V	H	0.0000
199	D	H	-2.0484
200	H	H	0.0000
201	K	H	-2.7666
202	P	H	-1.6765
203	S	H	-1.8800
204	N	H	-2.5785
205	T	H	-2.1215
206	K	H	-2.7299
207	V	H	-1.8037
208	D	H	-2.7010
209	K	H	-2.1932
210	R	H	-2.8666
211	V	H	0.0000
212	E	H	-2.8967
213	S	H	-1.7623
214	K	H	-2.2758
-2	S	L	-0.3621
-1	T	L	-0.8852
0	G	L	-1.4861
1	E	L	-2.0931
2	I	L	0.0000
3	V	L	0.3862
4	L	L	0.0000
5	T	L	-0.7491
6	Q	L	0.0000
7	S	L	-0.7326
8	P	L	-0.2764
9	A	L	-0.3282
10	T	L	-0.1455
11	L	L	-0.0698
12	S	L	-0.4968
13	L	L	-0.8977
14	S	L	-1.2115
15	P	L	-1.5817
16	G	L	-1.7447
17	E	L	-2.2287
18	R	L	-2.6059
19	A	L	0.0000
20	T	L	-0.6394
21	L	L	0.0000
22	S	L	-0.9121
23	C	L	0.0000
24	R	L	-2.3910
25	A	L	0.0000
26	S	L	-1.1125
27	Q	L	-1.6888
28	S	L	-1.1754
29	V	L	0.0000
30	S	L	-0.5611
31	S	L	-0.5205
32	Y	L	0.1392
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	-1.5390
40	P	L	-1.3570
41	G	L	-1.3500
42	Q	L	-1.9232
43	A	L	0.0000
44	P	L	0.0000
45	R	L	-1.9982
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	D	L	-1.5776
51	A	L	0.0000
52	S	L	-1.2694
53	N	L	-1.7544
54	R	L	-1.7212
55	A	L	0.0000
56	T	L	-0.4779
57	G	L	-0.4104
58	I	L	-0.3520
59	P	L	-0.3264
60	A	L	-0.3380
61	R	L	-0.7986
62	F	L	0.0000
63	S	L	-0.6232
64	G	L	0.0000
65	S	L	-0.9253
66	G	L	-1.2741
67	S	L	-1.1007
68	G	L	-1.0623
69	T	L	-1.7753
70	D	L	-2.2655
71	F	L	0.0000
72	T	L	-0.7891
73	L	L	0.0000
74	T	L	-0.5910
75	I	L	0.0000
76	S	L	-1.3397
77	S	L	-1.7172
78	L	L	0.0000
79	E	L	-2.2211
80	P	L	-1.6357
81	E	L	-2.2962
82	D	L	0.0000
83	F	L	-0.5673
84	A	L	0.0000
85	V	L	-0.0833
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	-0.3547
92	S	L	-0.5612
93	N	L	-1.1604
94	W	L	-0.5919
95	P	L	-0.8434
96	R	L	0.0000
97	T	L	-0.2671
98	F	L	-0.0210
99	G	L	0.0000
100	Q	L	-1.4094
101	G	L	-0.8933
102	T	L	0.0000
103	K	L	-0.4235
104	V	L	0.0000
105	E	L	0.0000
106	I	L	-0.5527
107	K	L	-1.2399
108	R	L	-0.9008
109	T	L	-0.0950
110	V	L	0.3189
111	A	L	-0.0797
112	A	L	-0.1592
113	P	L	0.0000
114	S	L	-0.1392
115	V	L	0.0000
116	F	L	0.3452
117	I	L	0.2887
118	F	L	0.0000
119	P	L	-0.6832
120	P	L	-0.7265
121	S	L	0.0000
122	D	L	-2.4724
123	E	L	-2.4237
124	Q	L	0.0000
125	L	L	-1.9120
126	K	L	-2.6637
127	S	L	-1.7388
128	G	L	-1.2489
129	T	L	-1.1451
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	-0.9404
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.8055
142	R	L	-3.1358
143	E	L	-3.2323
144	A	L	-2.2202
145	K	L	-2.1484
146	V	L	-0.8540
147	Q	L	-0.4141
148	W	L	0.0000
149	K	L	-0.6020
150	V	L	0.0000
151	D	L	-2.0880
152	N	L	-1.4519
153	A	L	-0.3288
154	L	L	0.6750
155	Q	L	-0.1294
156	S	L	-0.4400
157	G	L	-0.9712
158	N	L	-0.9442
159	S	L	-1.2594
160	Q	L	-1.5693
161	E	L	-2.0286
162	S	L	-0.8986
163	V	L	-0.8640
164	T	L	0.0000
165	E	L	-2.2367
166	Q	L	-1.8077
167	D	L	-1.8168
168	S	L	-1.6548
169	K	L	-2.2242
170	D	L	-1.6474
171	S	L	-1.5950
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	-0.7294
179	L	L	0.0000
180	T	L	-0.4737
181	L	L	-0.7525
182	S	L	-1.2024
183	K	L	-2.4112
184	A	L	-2.0245
185	D	L	-2.5432
186	Y	L	0.0000
187	E	L	-3.7405
188	K	L	-3.6900
189	H	L	-2.9680
190	K	L	-2.9127
191	V	L	-1.3845
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.5080
196	V	L	0.0000
197	T	L	-1.0774
198	H	L	0.0000
199	Q	L	-1.7456
200	G	L	-0.4842
201	L	L	-0.2679
202	S	L	-0.4892
203	S	L	-0.4364
204	P	L	-0.4678
205	V	L	0.0788
206	T	L	-0.3504
207	K	L	-0.5469
208	S	L	-0.5400
209	F	L	-1.0350
210	N	L	-2.1316
211	R	L	-2.6201
212	G	L	-2.1816
213	E	L	-2.5613
25	L	G	0.3476
26	D	G	-1.2284
27	S	G	-0.7285
28	P	G	0.0000
29	D	G	-1.1556
30	R	G	-1.1954
31	P	G	-0.7832
32	W	G	-1.0600
33	N	G	-1.7167
34	P	G	-1.0634
35	P	G	0.0000
36	T	G	-0.4820
37	F	G	0.0000
38	S	G	-0.0458
39	P	G	0.2933
40	A	G	0.4107
41	L	G	1.5587
42	L	G	1.7582
43	V	G	2.2004
44	V	G	0.3970
45	T	G	-1.6884
46	E	G	-3.7777
47	G	G	-3.7422
48	D	G	-3.7659
49	N	G	-2.7502
50	A	G	0.0000
51	T	G	-0.3934
52	F	G	0.0000
53	T	G	-0.3334
54	C	G	0.0000
55	S	G	-0.9558
56	F	G	0.0000
57	S	G	-1.3968
58	N	G	-1.5559
59	T	G	-0.9701
60	S	G	-1.0025
61	E	G	-1.7599
62	S	G	-0.4274
63	F	G	0.3656
64	V	G	0.5257
65	L	G	0.0000
66	N	G	0.0000
67	W	G	0.0000
68	Y	G	-1.5556
69	R	G	-2.0133
70	M	G	-1.9761
71	S	G	-1.4893
72	P	G	-1.0714
73	S	G	-1.3286
74	N	G	-2.2779
75	Q	G	-2.3912
76	T	G	-2.3250
77	D	G	-3.0643
78	K	G	-2.4835
79	L	G	-1.4378
80	A	G	-1.3146
81	A	G	-0.8331
82	F	G	-0.6534
83	P	G	-0.8773
84	E	G	-1.9529
94	R	G	-1.9466
95	F	G	-1.1286
96	R	G	-1.9744
97	V	G	-1.0489
98	T	G	-1.0346
99	Q	G	-1.2981
100	L	G	-1.0998
101	P	G	-1.1695
102	N	G	-1.7416
103	G	G	-2.0377
104	R	G	-2.7365
105	D	G	-1.7969
106	F	G	0.0000
107	H	G	-0.7694
108	M	G	0.0000
109	S	G	0.0000
110	V	G	0.0000
111	V	G	-2.4556
112	R	G	-4.0921
113	A	G	0.0000
114	R	G	-4.5619
115	R	G	-4.0855
116	N	G	-2.8683
117	D	G	0.0000
118	S	G	-1.5090
119	G	G	-0.8276
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	0.8041
127	S	G	0.5050
128	L	G	0.7988
129	A	G	0.0000
130	P	G	-0.5746
131	K	G	-0.9692
132	A	G	-0.2258
133	Q	G	-0.0579
134	I	G	0.7511
135	K	G	-0.8382
136	E	G	-1.6926
137	S	G	0.0000
138	L	G	0.1298
139	R	G	-1.3398
140	A	G	0.0000
141	E	G	-0.2554
142	L	G	0.6033

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	-0.759	2.3053
4.5	-0.8081	2.2664
5.0	-0.8668	2.219
5.5	-0.9247	2.1708
6.0	-0.9707	2.1293
6.5	-0.9959	2.1014
7.0	-0.9994	2.0876
7.5	-0.9881	2.0823
8.0	-0.9682	2.0805
8.5	-0.9421	2.0799
9.0	-0.9091	2.0797