Project name: a41bb86db53afec

Chain sequence(s)	H: VQLQQSGAEVKKPGSSVRVSCKASGGTFNNNAINWVRQAPGQGLEWMGGIIPMFGTAKYSQNFQGRVAITADESTGTASMELSSLRSEDTAVYYCARSRDLLLFPHHALSPWGRGTMVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK; L: ELTQDPAVSVALGQTVRVTCQGDSLRSYYASWYQQKPGQAPVLVIYGKNNRPSGIPDRFSGSSSGNTASLTITGAQAEDEADYYCSSRDSSGNHWVFGGGTELTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPT
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:16:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a41bb86db53afec/tmp/folded.pdb                (00:16:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:31)

• Minimal score value: -3.1318
• Maximal score value: 2.7191
• Average score: -0.7042
• Total score value: -299.2938

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
3	E	L	-2.2500
4	L	L	0.0000
5	T	L	-1.2674
6	Q	L	-1.4583
7	D	L	-2.0702
8	P	L	-1.6259
9	A	L	-1.2699
10	V	L	-0.8575
11	S	L	-0.1993
12	V	L	0.0000
13	A	L	0.0994
14	L	L	0.3784
15	G	L	-0.5849
16	Q	L	-1.1154
17	T	L	-1.1504
18	V	L	0.0000
19	R	L	-1.8522
20	V	L	0.0000
21	T	L	-1.0305
22	C	L	0.0000
23	Q	L	-2.0362
24	G	L	0.0000
25	D	L	-2.7548
26	S	L	0.0000
27	L	L	0.0000
28	R	L	-2.6665
29	S	L	-1.3370
30	Y	L	-0.4859
31	Y	L	-0.3691
32	A	L	0.0000
33	S	L	0.0000
34	W	L	0.0000
35	Y	L	0.0000
36	Q	L	-0.3374
37	Q	L	0.0000
38	K	L	-1.5655
39	P	L	-1.2492
40	G	L	-1.3789
41	Q	L	-1.3931
42	A	L	-0.8362
43	P	L	0.0000
44	V	L	0.9781
45	L	L	0.0000
46	V	L	0.0000
47	I	L	0.0000
48	Y	L	-1.0860
49	G	L	-1.4144
50	K	L	-2.5915
51	N	L	-2.5319
52	N	L	-2.3105
53	R	L	-2.1800
54	P	L	-0.7156
55	S	L	-0.7117
56	G	L	-0.8977
57	I	L	-0.8122
58	P	L	-1.3503
59	D	L	-2.2730
60	R	L	-1.3354
61	F	L	0.0000
62	S	L	-1.6497
63	G	L	-1.4153
64	S	L	-1.0292
65	S	L	-1.1844
66	S	L	-1.0062
67	G	L	-1.7273
68	N	L	-2.1128
69	T	L	-1.3608
70	A	L	0.0000
71	S	L	0.0000
72	L	L	0.0000
73	T	L	-0.9336
74	I	L	0.0000
75	T	L	-1.1386
76	G	L	-0.7502
77	A	L	0.0000
78	Q	L	-1.1873
79	A	L	-1.1462
80	E	L	-2.3512
81	D	L	0.0000
82	E	L	0.0000
83	A	L	0.0000
84	D	L	-1.7629
85	Y	L	0.0000
86	Y	L	0.0000
87	C	L	0.0000
88	S	L	0.0000
89	S	L	0.0000
90	R	L	-0.5460
91	D	L	-1.3923
92	S	L	-1.4225
93	S	L	-0.7977
94	G	L	-0.7010
95	N	L	-1.3997
96	H	L	-1.2544
97	W	L	0.0000
98	V	L	-0.6405
99	F	L	-0.4709
100	G	L	0.0000
101	G	L	-1.5658
102	G	L	-1.4789
103	T	L	0.0000
104	E	L	-2.4746
105	L	L	0.0000
106	T	L	-0.2707
107	V	L	0.0000
108	L	L	0.5199
109	G	L	-0.1612
110	Q	L	-0.5210
111	P	L	-1.1972
112	K	L	-2.1305
113	A	L	-1.2626
114	A	L	-0.7263
115	P	L	0.0000
116	S	L	-0.3288
117	V	L	0.0000
118	T	L	-0.3068
119	L	L	-0.2332
120	F	L	0.0000
121	P	L	-0.0138
122	P	L	0.0000
123	S	L	-1.2573
124	S	L	-1.8813
125	E	L	-2.6081
126	E	L	0.0000
127	L	L	-2.1238
128	Q	L	-2.4401
129	A	L	-1.9922
130	N	L	-2.7803
131	K	L	-2.7652
132	A	L	0.0000
133	T	L	0.0000
134	L	L	0.0000
135	V	L	0.0000
136	C	L	0.0000
137	L	L	0.0000
138	I	L	0.0000
139	S	L	-0.5303
140	D	L	-1.0611
141	F	L	0.0000
142	Y	L	-0.9983
143	P	L	-0.9070
144	G	L	-0.4801
145	A	L	-0.2197
146	V	L	-0.1907
147	T	L	-0.1886
148	V	L	0.0000
149	A	L	-0.5975
150	W	L	0.0000
151	K	L	-1.0453
152	A	L	0.0000
153	D	L	-1.2512
154	S	L	-0.8439
155	S	L	-0.7167
156	P	L	-0.8569
157	V	L	-0.8508
158	K	L	-1.6908
159	A	L	-0.8759
160	G	L	-0.7584
161	V	L	-0.5398
162	E	L	-0.3026
163	T	L	0.0482
164	T	L	0.1196
165	T	L	-0.1034
166	P	L	-0.2670
167	S	L	-0.4753
168	K	L	-1.1006
169	Q	L	0.0000
170	S	L	-1.6020
171	N	L	-1.9378
172	N	L	0.0000
173	K	L	-1.4766
174	Y	L	-0.7095
175	A	L	0.0000
176	A	L	0.0000
177	S	L	0.0000
178	S	L	0.0000
179	Y	L	0.0000
180	L	L	0.0000
181	S	L	-0.6605
182	L	L	0.0000
183	T	L	-1.8722
184	P	L	-2.4832
185	E	L	-3.1318
186	Q	L	-2.2565
187	W	L	0.0000
188	K	L	-3.0618
189	S	L	-2.3595
190	H	L	-2.2858
191	R	L	-2.4494
192	S	L	-1.4764
193	Y	L	0.0000
194	S	L	0.0000
195	C	L	0.0000
196	Q	L	-0.9628
197	V	L	0.0000
198	T	L	-0.6812
199	H	L	0.0000
200	E	L	-2.2505
201	G	L	-1.4107
202	S	L	-0.8631
203	T	L	-0.8006
204	V	L	-0.6469
205	E	L	-1.6968
206	K	L	-1.4115
207	T	L	-0.7911
208	V	L	-0.3085
209	A	L	-0.8627
210	P	L	-0.9879
211	T	L	-0.6495
2	V	H	0.9271
3	Q	H	-1.1105
4	L	H	0.0000
5	Q	H	-2.3266
6	Q	H	-1.5248
7	S	H	-1.2614
8	G	H	-1.0417
9	A	H	-0.7482
10	E	H	-1.0580
11	V	H	-0.7783
12	K	H	-1.5534
13	K	H	-2.4124
14	P	H	-2.1351
15	G	H	-1.5543
16	S	H	-1.2131
17	S	H	-1.3346
18	V	H	0.0000
19	R	H	-2.1543
20	V	H	0.0000
21	S	H	-1.0971
22	C	H	0.0000
23	K	H	-1.7983
24	A	H	-1.2301
25	S	H	-0.9226
26	G	H	-0.7420
27	G	H	-0.8719
28	T	H	-1.1395
29	F	H	0.0000
30	N	H	-1.9199
31	N	H	-1.3062
32	N	H	-1.1282
33	A	H	-0.2381
34	I	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	-0.6823
39	Q	H	-0.8873
40	A	H	-1.1303
41	P	H	-0.8693
42	G	H	-1.3022
43	Q	H	-1.8296
44	G	H	-1.3791
45	L	H	0.0000
46	E	H	-1.3180
47	W	H	0.0000
48	M	H	0.0000
49	G	H	0.0000
50	G	H	0.0000
51	I	H	0.0000
52	I	H	0.2761
53	P	H	0.0000
54	M	H	0.6016
55	F	H	1.9564
56	G	H	0.5840
57	T	H	0.3618
58	A	H	-0.3530
59	K	H	-1.7364
60	Y	H	-1.4875
61	S	H	0.0000
62	Q	H	-2.4516
63	N	H	-2.3313
64	F	H	0.0000
65	Q	H	-2.4028
66	G	H	-1.5457
67	R	H	-1.2244
68	V	H	0.0000
69	A	H	-0.9040
70	I	H	0.0000
71	T	H	-0.5549
72	A	H	-0.7289
73	D	H	-1.8671
74	E	H	-1.3528
75	S	H	-1.0322
76	T	H	-1.0727
77	G	H	0.0000
78	T	H	-1.2874
79	A	H	0.0000
80	S	H	-1.0185
81	M	H	0.0000
82	E	H	-1.5090
83	L	H	0.0000
84	S	H	-1.0945
85	S	H	-1.1426
86	L	H	0.0000
87	R	H	-2.8015
88	S	H	-2.2679
89	E	H	-2.4422
90	D	H	0.0000
91	T	H	-0.9782
92	A	H	0.0000
93	V	H	-0.0787
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.4467
99	S	H	0.0000
100	R	H	-0.7257
101	D	H	0.4164
102	L	H	1.9144
103	L	H	2.7191
104	L	H	2.5354
105	F	H	1.5135
106	P	H	1.0142
107	H	H	-0.1600
108	H	H	-0.3141
109	A	H	0.0000
110	L	H	0.0000
111	S	H	-0.0351
112	P	H	-0.0498
113	W	H	-0.5809
114	G	H	0.0000
115	R	H	-2.4075
116	G	H	-1.3257
117	T	H	0.0000
118	M	H	-0.2618
119	V	H	0.0000
120	T	H	-0.8507
121	V	H	0.0000
122	S	H	-1.3464
123	S	H	-1.1384
124	A	H	-0.5478
125	S	H	-0.6558
126	T	H	-0.6980
127	K	H	-1.3607
128	G	H	-1.5094
129	P	H	-0.7193
130	S	H	-0.4333
131	V	H	0.0000
132	F	H	0.0000
133	P	H	-1.2605
134	L	H	0.0000
135	A	H	-1.2294
136	P	H	-0.7758
144	G	H	-0.6401
145	T	H	-0.4764
146	A	H	-0.2574
147	A	H	-0.0852
148	L	H	0.0000
149	G	H	0.0000
150	C	H	0.0000
151	L	H	0.0000
152	V	H	0.0000
153	K	H	-0.4078
154	D	H	-0.5609
155	Y	H	0.0000
156	F	H	-0.2490
157	P	H	0.0000
158	E	H	-0.3471
159	P	H	-0.5503
160	V	H	-0.2981
161	T	H	-0.4545
162	V	H	-0.3781
163	S	H	-0.3764
164	W	H	0.0000
165	N	H	-0.6851
166	S	H	-0.6509
167	G	H	-0.4652
168	A	H	-0.1909
169	L	H	0.0714
170	T	H	-0.1781
171	S	H	-0.2754
172	G	H	-0.3856
173	V	H	0.0848
174	H	H	-0.1947
175	T	H	-0.0417
176	F	H	0.0000
177	P	H	-0.0623
178	A	H	0.3231
179	V	H	0.0000
180	L	H	1.3224
181	Q	H	0.3167
182	S	H	-0.1049
183	S	H	-0.1993
184	G	H	0.1249
185	L	H	0.1533
186	Y	H	0.3784
187	S	H	0.0000
188	L	H	0.0000
189	S	H	0.0000
190	S	H	0.0000
191	V	H	0.0000
192	V	H	0.0000
193	T	H	-0.2615
194	V	H	0.0000
195	P	H	-0.6022
196	S	H	-0.5206
197	S	H	-0.6087
198	S	H	-0.6018
199	L	H	-0.8159
200	G	H	-0.9752
201	T	H	-0.8977
202	Q	H	-1.2017
203	T	H	-1.0272
204	Y	H	0.0000
205	I	H	-1.1409
206	C	H	0.0000
207	N	H	-1.4840
208	V	H	0.0000
209	N	H	-1.6150
210	H	H	0.0000
211	K	H	-2.4499
212	P	H	-1.5452
213	S	H	-1.7312
214	N	H	-2.3843
215	T	H	-2.1241
216	K	H	-2.5166
217	V	H	-1.4872
218	D	H	-2.4940
219	K	H	-2.0599
220	K	H	-2.3299
221	V	H	0.0000
222	E	H	-2.8120
223	P	H	-1.8721
224	K	H	-2.2699

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	-0.655	4.7244
4.5	-0.6929	4.7092
5.0	-0.7367	4.6891
5.5	-0.777	4.6676
6.0	-0.8041	4.6479
6.5	-0.8106	4.6333
7.0	-0.7965	4.6253
7.5	-0.7684	4.622
8.0	-0.7323	4.6208
8.5	-0.6908	4.6204
9.0	-0.6445	4.6203