Project name: 6adefbb9a2ff8d [mutate: YH59H, YF95H, AP43L, QL89L, TD94L, PT95L]

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGFTISDYWIHWVRQAPGKGLEWVAGITPAGGYTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARFVFFLPYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC; L: DIQMTQSPSSLSASVGDRVTITCRASQDVSTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYTTPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
Selected Chain(s)	L,H
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	AP43L,TD94L,PT95L,QL89L,YF95H,YH59H
Energy difference between WT (input) and mutated protein (by FoldX)	-0.127054 kcal/mol

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                                                       (00:01:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/61599e01c1accaf/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:06)

• Minimal score value: -3.4542
• Maximal score value: 3.0579
• Average score: -0.6355
• Total score value: -272.6415

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	D	L	-2.3959
2	I	L	0.0000
3	Q	L	-2.3004
4	M	L	0.0000
5	T	L	-1.3995
6	Q	L	0.0000
7	S	L	-0.6778
8	P	L	-0.5406
9	S	L	-0.7384
10	S	L	-0.6601
11	L	L	-0.5144
12	S	L	-0.9135
13	A	L	0.0000
14	S	L	-1.1422
15	V	L	-0.3503
16	G	L	-0.9651
17	D	L	-2.1198
18	R	L	-2.4348
19	V	L	0.0000
20	T	L	-0.6693
21	I	L	0.0000
22	T	L	-0.8154
23	C	L	0.0000
24	R	L	-2.8825
25	A	L	0.0000
26	S	L	-2.4153
27	Q	L	-3.0373
28	D	L	-2.8344
29	V	L	0.0000
30	S	L	-0.8609
31	T	L	-0.1831
32	A	L	0.0000
33	V	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	-1.8683
40	P	L	-1.5283
41	G	L	-1.6771
42	K	L	-2.5541
43	P	L	-1.7080	mutated: AP43L
44	P	L	0.0000
45	K	L	-1.6560
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.9866
50	S	L	0.6113
51	A	L	0.0000
52	S	L	0.7331
53	F	L	2.1442
54	L	L	1.4213
55	Y	L	0.6124
56	S	L	0.0724
57	G	L	-0.4007
58	V	L	-0.2681
59	P	L	-0.2877
60	S	L	-0.3939
61	R	L	-0.7281
62	F	L	0.0000
63	S	L	0.1444
64	G	L	0.2057
65	S	L	-0.3454
66	G	L	-0.7732
67	S	L	-1.0107
68	G	L	-1.7378
69	T	L	-2.1967
70	D	L	-2.2352
71	F	L	0.0000
72	T	L	-0.7086
73	L	L	0.0000
74	T	L	-0.6229
75	I	L	0.0000
76	S	L	-1.4316
77	S	L	-1.2520
78	L	L	0.0000
79	Q	L	-0.9586
80	P	L	-1.6265
81	E	L	-1.9385
82	D	L	0.0000
83	F	L	-1.2382
84	A	L	0.0000
85	T	L	-0.7819
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	L	L	0.0000	mutated: QL89L
90	Q	L	0.0000
91	S	L	0.0000
92	Y	L	0.3737
93	T	L	-0.8004
94	D	L	-1.1073	mutated: TD94L
95	T	L	-1.1478	mutated: PT95L
96	P	L	0.0000
97	T	L	-0.6116
98	F	L	0.0000
99	G	L	0.0000
100	Q	L	-1.5156
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.3414
104	V	L	0.0000
105	E	L	-1.2929
106	I	L	0.0000
107	K	L	-1.7783
108	R	L	-1.0581
109	T	L	-0.2038
110	V	L	0.4675
111	A	L	0.0328
112	A	L	-0.1118
113	P	L	0.0000
114	S	L	-0.1181
115	V	L	0.0000
116	F	L	0.0557
117	I	L	0.0000
118	F	L	0.0000
119	P	L	-0.7943
120	P	L	0.0000
121	S	L	0.0000
122	D	L	-2.7311
123	E	L	-2.2833
124	Q	L	0.0000
125	L	L	-1.9565
126	K	L	-2.5595
127	S	L	-1.5907
128	G	L	-1.1575
129	T	L	-0.8884
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	-0.7953
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.2539
142	R	L	-1.8558
143	E	L	-2.6329
144	A	L	-2.0331
145	K	L	-2.1945
146	V	L	-1.0860
147	Q	L	-0.6191
148	W	L	0.0000
149	K	L	-0.8182
150	V	L	0.0000
151	D	L	-2.0413
152	N	L	-1.7444
153	A	L	-0.5629
154	L	L	0.2723
155	Q	L	-0.5871
156	S	L	-0.8614
157	G	L	-1.4221
158	N	L	-1.8626
159	S	L	-1.6687
160	Q	L	-1.6164
161	E	L	-1.3971
162	S	L	0.0000
163	V	L	-0.3809
164	T	L	0.0000
165	E	L	-2.0777
166	Q	L	0.0000
167	D	L	-2.1977
168	S	L	-2.2991
169	K	L	-2.6414
170	D	L	-1.9318
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	-0.7787
179	L	L	0.0000
180	T	L	-0.7320
181	L	L	-0.7637
182	S	L	-0.9191
183	K	L	-1.9124
184	A	L	-1.7203
185	D	L	-2.2543
186	Y	L	0.0000
187	E	L	-3.3401
188	K	L	-3.4293
189	H	L	-3.1011
190	K	L	-3.4542
191	V	L	-2.0516
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	0.0000
196	V	L	0.0000
197	T	L	-1.1236
198	H	L	0.0000
199	Q	L	-1.5879
200	G	L	-0.4188
201	L	L	-0.2762
202	S	L	-0.4927
203	S	L	-0.4686
204	P	L	-0.5139
205	V	L	-0.0169
206	T	L	-0.4463
207	K	L	-0.7297
208	S	L	-0.7089
209	F	L	-1.2547
210	N	L	-2.6083
211	R	L	-3.3171
1	E	H	-2.1186
2	V	H	-1.2291
3	Q	H	-1.4330
4	L	H	0.0000
5	V	H	0.3146
6	E	H	0.0000
7	S	H	-0.4290
8	G	H	-0.6561
9	G	H	-0.2557
10	G	H	0.0993
11	L	H	0.1005
12	V	H	-0.5354
13	Q	H	-1.4740
14	P	H	-1.5779
15	G	H	-1.4506
16	G	H	-1.2425
17	S	H	-1.3569
18	L	H	-1.1197
19	R	H	-1.6538
20	L	H	0.0000
21	S	H	-0.4034
22	C	H	0.0000
23	A	H	-0.4037
24	A	H	0.0000
25	S	H	-0.8826
26	G	H	-1.1588
27	F	H	-0.7521
28	T	H	-0.8596
29	I	H	0.0000
30	S	H	-1.1252
31	D	H	-1.7205
32	Y	H	-0.2231
33	W	H	0.2772
34	I	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	-0.8991
40	A	H	-1.2167
41	P	H	-1.2663
42	G	H	-1.5606
43	K	H	-2.3624
44	G	H	-1.6235
45	L	H	0.0000
46	E	H	-1.2352
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	G	H	0.0000
51	I	H	0.8350
52	T	H	0.0000
53	P	H	0.4008
54	A	H	-0.0595
55	G	H	-0.2438
56	G	H	0.1995
57	Y	H	1.1066
58	T	H	0.6798
59	H	H	-0.2764	mutated: YH59H
60	Y	H	-0.8903
61	A	H	-1.5293
62	D	H	-2.4589
63	S	H	-1.7471
64	V	H	0.0000
65	K	H	-2.6304
66	G	H	-1.8669
67	R	H	-1.7794
68	F	H	0.0000
69	T	H	-1.0127
70	I	H	-0.0997
71	S	H	-0.2540
72	A	H	-0.5830
73	D	H	-1.3335
74	T	H	-1.4300
75	S	H	-1.4036
76	K	H	-2.1873
77	N	H	-1.4922
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	0.0000
81	L	H	0.0000
82	Q	H	-1.7218
83	M	H	0.0000
84	N	H	-2.2060
85	S	H	-1.5055
86	L	H	0.0000
87	R	H	-2.2186
88	A	H	-1.6645
89	E	H	-2.2412
90	D	H	0.0000
91	T	H	-0.6849
92	A	H	0.0000
93	V	H	0.0244
94	Y	H	0.0000
95	F	H	0.0000	mutated: YF95H
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	F	H	0.0000
100	V	H	0.0000
101	F	H	3.0579
102	F	H	2.9915
103	L	H	2.1802
104	P	H	1.8729
105	Y	H	1.3731
106	A	H	0.0000
107	M	H	0.0000
108	D	H	0.0000
109	Y	H	-0.2387
110	W	H	-0.3783
111	G	H	0.0000
112	Q	H	-1.3487
113	G	H	-0.6534
114	T	H	0.0042
115	L	H	0.3418
116	V	H	0.0000
117	T	H	0.0000
118	V	H	0.0000
119	S	H	-0.8613
120	S	H	-0.6625
121	A	H	-0.4685
122	S	H	-0.6203
123	T	H	-0.8595
124	K	H	-1.4772
125	G	H	-1.4883
126	P	H	0.0000
127	S	H	-0.3174
128	V	H	-0.3221
129	F	H	0.0000
130	P	H	-1.1688
131	L	H	0.0000
132	A	H	-1.2631
133	P	H	0.0000
134	S	H	-0.6460
135	S	H	-0.1674
141	G	H	-0.6191
142	T	H	-0.4569
143	A	H	-0.2327
144	A	H	0.0000
145	L	H	0.0000
146	G	H	0.0000
147	C	H	0.0000
148	L	H	0.0000
149	V	H	0.0000
150	K	H	0.0000
151	D	H	-0.4560
152	Y	H	0.0000
153	F	H	0.0000
154	P	H	0.0000
155	E	H	-0.5658
156	P	H	-0.7452
157	V	H	-0.7270
158	T	H	-0.6707
159	V	H	-0.3530
160	S	H	-0.4116
161	W	H	0.0000
162	N	H	-0.7706
163	S	H	-0.6999
164	G	H	-0.5846
165	A	H	-0.2547
166	L	H	0.0105
167	T	H	-0.1528
168	S	H	-0.1457
169	G	H	-0.0968
170	V	H	0.1906
171	H	H	-0.3183
172	T	H	-0.1649
173	F	H	0.0000
174	P	H	-0.2374
175	A	H	0.2919
176	V	H	0.6063
177	L	H	1.2500
178	Q	H	0.1564
179	S	H	-0.1524
180	S	H	-0.2050
181	G	H	-0.0094
182	L	H	0.0460
183	Y	H	0.4370
184	S	H	0.2274
185	L	H	0.0000
186	S	H	0.0000
187	S	H	0.0000
188	V	H	0.0000
189	V	H	0.0000
190	T	H	-0.1154
191	V	H	0.0000
192	P	H	-0.5547
193	S	H	-0.4828
194	S	H	-0.5964
195	S	H	-0.6362
196	L	H	-0.9120
197	G	H	-1.2372
198	T	H	-1.0370
199	Q	H	-1.5664
200	T	H	-1.2339
201	Y	H	0.0000
202	I	H	-1.1449
203	C	H	0.0000
204	N	H	-1.5023
205	V	H	0.0000
206	N	H	-2.0743
207	H	H	0.0000
208	K	H	-2.7382
209	P	H	-1.6205
210	S	H	-1.9062
211	N	H	-2.5556
212	T	H	-2.1186
213	K	H	-2.6647
214	V	H	-1.5509
215	D	H	-2.5211
216	K	H	-1.9884
217	K	H	-2.4832
218	V	H	0.0000
219	E	H	-2.9502
220	P	H	-1.8395
221	K	H	-2.3259
222	S	H	-0.9367
223	C	H	-0.0102

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	-0.6161	6.8346
4.5	-0.6583	6.8346
5.0	-0.7058	6.8346
5.5	-0.7491	6.8346
6.0	-0.7783	6.8346
6.5	-0.7861	6.8346
7.0	-0.773	6.8346
7.5	-0.7465	6.8346
8.0	-0.7126	6.8345
8.5	-0.6726	6.8344
9.0	-0.6257	6.8341