Project name: b7a24b41381e31d [mutate: LG170H]

Chain sequence(s)	H: VQLVESGGGVVQPGRSLRLDCKASGITFSNSGMHWVRQAPGKGLEWVAVIWYDGSKRYYADSVKGRFTISRDNSKNTLFLQMNSLRAEDTAVYYCATNDDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDK; L: EIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQSSNWPRTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
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
Mutated residues	LG170H
Energy difference between WT (input) and mutated protein (by FoldX)	1.76133 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:02:52)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8052e37e89113b0/tmp/folded.pdb                (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:53)

• Minimal score value: -3.9672
• Maximal score value: 1.1621
• Average score: -0.7816
• Total score value: -327.4946

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	E	L	-1.6886
2	I	L	0.0000
3	V	L	0.5770
4	L	L	0.0000
5	T	L	-0.7166
6	Q	L	0.0000
7	S	L	-0.7293
8	P	L	-0.2999
9	A	L	-0.4125
10	T	L	-0.3377
11	L	L	-0.2332
12	S	L	-0.6313
13	L	L	-1.0546
14	S	L	-1.4714
15	P	L	-1.7369
16	G	L	-1.7213
17	E	L	-2.4590
18	R	L	-2.5811
19	A	L	0.0000
20	T	L	-0.6592
21	L	L	0.0000
22	S	L	-0.8819
23	C	L	0.0000
24	R	L	-2.3979
25	A	L	0.0000
26	S	L	-1.0814
27	Q	L	-1.7508
28	S	L	-1.2257
29	V	L	0.0000
30	S	L	-0.5606
31	S	L	-0.4433
32	Y	L	0.2774
33	L	L	0.0000
34	A	L	-0.2818
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	-0.7639
38	Q	L	0.0000
39	K	L	-1.3210
40	P	L	-1.2108
41	G	L	-1.3241
42	Q	L	-1.9878
43	A	L	-1.2886
44	P	L	0.0000
45	R	L	-1.1904
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.9736
50	D	L	-1.6948
51	A	L	0.0000
52	S	L	-1.3828
53	N	L	-2.0352
54	R	L	-1.7131
55	A	L	-1.2445
56	T	L	-0.5849
57	G	L	-0.5535
58	I	L	-0.4844
59	P	L	-0.3617
60	A	L	-0.3508
61	R	L	-0.7678
62	F	L	0.0000
63	S	L	-0.6599
64	G	L	-0.8621
65	S	L	-1.0102
66	G	L	-1.2567
67	S	L	-1.0781
68	G	L	-1.0747
69	T	L	-1.8486
70	D	L	-2.3597
71	F	L	0.0000
72	T	L	-0.7849
73	L	L	0.0000
74	T	L	-0.6078
75	I	L	0.0000
76	S	L	-1.3819
77	S	L	-1.6760
78	L	L	0.0000
79	E	L	-2.0025
80	P	L	-2.2389
81	E	L	-2.4787
82	D	L	0.0000
83	F	L	0.0000
84	A	L	0.0000
85	V	L	-0.4425
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	-0.5000
92	S	L	-0.5053
93	N	L	-1.3390
94	W	L	-0.6104
95	P	L	-0.9790
96	R	L	-0.6829
97	T	L	-0.4913
98	F	L	-0.1534
99	G	L	0.0000
100	Q	L	-1.4830
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.9811
104	V	L	0.0000
105	E	L	-0.8421
106	I	L	0.0000
107	K	L	-1.2012
108	R	L	-0.9430
109	T	L	-0.0174
110	V	L	0.4275
111	A	L	0.0001
112	A	L	-0.0917
113	P	L	0.0000
114	S	L	-0.0953
115	V	L	0.0548
116	F	L	0.1994
117	I	L	0.0704
118	F	L	0.0000
119	P	L	-0.6523
120	P	L	-0.6142
121	S	L	-1.3989
122	D	L	-2.5605
123	E	L	-2.4092
124	Q	L	0.0000
125	L	L	-1.8024
126	K	L	-2.5897
127	S	L	-1.5166
128	G	L	-1.3806
129	T	L	-1.0340
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	-0.8529
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.4965
142	R	L	-2.5369
143	E	L	-2.9619
144	A	L	-2.1289
145	K	L	-2.1432
146	V	L	-1.2163
147	Q	L	-0.5285
148	W	L	0.0000
149	K	L	-0.8461
150	V	L	0.0000
151	D	L	-2.5067
152	N	L	-1.8088
153	A	L	-0.5853
154	L	L	0.5792
155	Q	L	-0.0926
156	S	L	-0.3984
157	G	L	-0.8518
158	N	L	-0.7074
159	S	L	-1.0676
160	Q	L	-1.5967
161	E	L	-1.8823
162	S	L	-0.6701
163	V	L	-0.3989
164	T	L	-0.9200
165	E	L	-2.0091
166	Q	L	0.0000
167	D	L	-2.0390
168	S	L	-2.3132
169	K	L	-2.8231
170	D	L	-2.3165
171	S	L	0.0000
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	-0.6534
179	L	L	0.0000
180	T	L	-0.2806
181	L	L	-0.5318
182	S	L	-1.2625
183	K	L	-2.1806
184	A	L	-2.0317
185	D	L	-2.9096
186	Y	L	0.0000
187	E	L	-3.9672
188	K	L	-3.7265
189	H	L	-3.4160
190	K	L	-3.2368
191	V	L	-2.0699
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.8780
196	V	L	0.0000
197	T	L	-1.1222
198	H	L	-1.4414
199	Q	L	-1.6333
200	G	L	-0.3832
201	L	L	-0.1810
202	S	L	-0.4343
203	S	L	-0.4313
204	P	L	-0.4410
205	V	L	-0.1113
206	T	L	-0.5019
207	K	L	-0.6970
208	S	L	-0.6929
209	F	L	0.0000
210	N	L	-2.2269
211	R	L	-3.2186
2	V	H	1.1621
3	Q	H	-0.6070
4	L	H	0.0000
5	V	H	-0.8313
6	E	H	0.0000
7	S	H	-0.9520
8	G	H	-0.8981
9	G	H	-0.2477
10	G	H	-0.0769
11	V	H	0.0444
12	V	H	0.0000
13	Q	H	-1.5706
14	P	H	-2.1844
15	G	H	-2.2724
16	R	H	-2.7592
17	S	H	-1.9104
18	L	H	-1.4449
19	R	H	-2.1491
20	L	H	0.0000
21	D	H	-1.4915
22	C	H	0.0000
23	K	H	-2.5032
24	A	H	0.0000
25	S	H	-0.6492
26	G	H	-0.0194
27	I	H	0.1326
28	T	H	-0.3019
29	F	H	0.0000
30	S	H	-1.3818
31	N	H	-1.3463
32	S	H	-1.0873
33	G	H	-1.1046
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	-0.8770
40	A	H	-1.1611
41	P	H	-0.8861
42	G	H	-1.4414
43	K	H	-2.4159
44	G	H	-1.7121
45	L	H	0.0000
46	E	H	-1.5262
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	-0.7854
53	Y	H	-0.8030
54	D	H	-1.9487
55	G	H	-1.4102
56	S	H	-1.2606
57	K	H	-1.5147
58	R	H	-1.1900
59	Y	H	-0.5064
60	Y	H	-0.8962
61	A	H	-1.3127
62	D	H	-2.4580
63	S	H	-1.6516
64	V	H	0.0000
65	K	H	-2.5637
66	G	H	-1.7647
67	R	H	-1.5813
68	F	H	0.0000
69	T	H	-0.8941
70	I	H	0.0000
71	S	H	-0.8026
72	R	H	-1.2388
73	D	H	-1.8496
74	N	H	-2.1560
75	S	H	-1.6075
76	K	H	-2.7198
77	N	H	-2.4145
78	T	H	0.0000
79	L	H	0.0000
80	F	H	-0.8225
81	L	H	0.0000
82	Q	H	-1.2447
83	M	H	0.0000
84	N	H	-1.9742
85	S	H	-1.8785
86	L	H	0.0000
87	R	H	-3.0919
88	A	H	-1.9044
89	E	H	-2.4378
90	D	H	0.0000
91	T	H	-0.7421
92	A	H	0.0000
93	V	H	0.2990
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	-1.9285
100	D	H	-2.2391
101	D	H	-1.2348
102	Y	H	-0.0016
103	W	H	-0.3469
104	G	H	0.0000
105	Q	H	-1.4336
106	G	H	-0.5625
107	T	H	0.0041
108	L	H	0.6610
109	V	H	0.0000
110	T	H	-0.3270
111	V	H	0.0000
112	S	H	-0.6014
113	S	H	-0.6759
114	A	H	-0.3638
115	S	H	-0.5603
116	T	H	-0.9871
117	K	H	-1.3899
118	G	H	-1.5342
119	P	H	-0.7545
120	S	H	-0.5334
121	V	H	0.0000
122	F	H	0.0000
123	P	H	-0.8199
124	L	H	0.0000
125	A	H	-0.2415
126	P	H	-0.5324
127	S	H	-0.8710
128	S	H	-1.2309
129	K	H	-2.0512
130	S	H	-1.3169
131	T	H	-1.0529
132	S	H	-0.7562
133	G	H	-0.8146
134	G	H	-0.8704
135	T	H	-0.5799
136	A	H	0.0000
137	A	H	0.0000
138	L	H	0.3438
139	G	H	0.0000
140	C	H	0.0000
141	L	H	0.0000
142	V	H	0.0000
143	K	H	-0.3496
144	D	H	-0.7239
145	Y	H	0.0000
146	F	H	-0.5691
147	P	H	0.0000
148	E	H	-0.9424
149	P	H	-0.8904
150	V	H	0.0000
151	T	H	-0.7240
152	V	H	-0.4624
153	S	H	-0.4594
154	W	H	0.0000
155	N	H	-0.4540
156	S	H	-0.6453
157	G	H	-0.5914
158	A	H	-0.2426
159	L	H	0.0314
160	T	H	-0.1802
161	S	H	-0.1805
162	G	H	-0.2020
163	V	H	0.1929
164	H	H	-0.2658
165	T	H	-0.1186
166	F	H	0.0000
167	P	H	-0.4529
168	A	H	-0.2520
169	V	H	-0.3433
170	G	H	-0.6117	mutated: LG170H
171	Q	H	-0.6879
172	S	H	-0.5629
173	S	H	-0.6446
174	G	H	-0.6390
175	L	H	-0.4984
176	Y	H	-0.3734
177	S	H	-0.1923
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	-0.0701
184	V	H	0.0000
185	P	H	-0.5777
186	S	H	-0.8717
187	S	H	-0.8173
188	S	H	-0.5823
189	L	H	-0.7830
190	G	H	-0.9548
191	T	H	-0.6925
192	Q	H	-0.9449
193	T	H	-0.3541
194	Y	H	-0.1641
195	I	H	-0.3090
196	C	H	0.0000
197	N	H	-1.5012
198	V	H	0.0000
199	N	H	-2.0233
200	H	H	0.0000
201	K	H	-2.7408
202	P	H	-1.5856
203	S	H	-1.8331
204	N	H	-2.5851
205	T	H	-2.1593
206	K	H	-2.7042
207	V	H	-1.6388
208	D	H	-2.4306
209	K	H	-1.5337

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	-0.8341	1.4668
4.5	-0.8835	1.4044
5.0	-0.9397	1.3123
5.5	-0.9931	1.2811
6.0	-1.033	1.2811
6.5	-1.051	1.2811
7.0	-1.0472	1.2811
7.5	-1.0286	1.2811
8.0	-1.0008	1.2874
8.5	-0.9655	1.369
9.0	-0.9227	1.4476