Project name: 62f89384f97e226

Chain sequence(s)	A: MQSIKGNHLVKVYDYQEDGSVLLTCDAEAKNITWFKDGKMIGFLTEDKKKWNLGSNAKDPRGMYQCKGSQNKSKPLQVYYRMQTPYKVSISGTTVILTCPQYPGSEILWQHNDKNIGGDEDDKNIGSDEDHLSLKEFSELEQSGYYVCYPRGSKPEDANFYLYLRARV; H: QVQLQQSGAELARPGASVKMSCKASGYTFTRYTMHWVKQRPGQGLEWIGYINPSRGYTNYNQKFKDKATLTTDKSSSTAYMQLSSLTSEDSAVYYCARYYDDHYCLDYWGQGTTLTVSSAKTTAPSVYPLAPVCGGTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR; L: QIVLTQSPAIMSASPGEKVTMTCSASSSVSYMNWYQQKSGTSPKRWIYDTSKLASGVPAHFRGSGSGTSYSLTISGMEAEDAATYYCQQWSSNPFTFGSGTKLEINRADTAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
Selected Chain(s)	A,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]                                                (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62f89384f97e226/tmp/folded.pdb                (00:05:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:38)

• Minimal score value: -4.6483
• Maximal score value: 1.76
• Average score: -0.8704
• Total score value: -522.2525

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	L	-1.0261
2	I	L	0.0000
3	V	L	1.3235
4	L	L	0.0000
5	T	L	0.2236
6	Q	L	0.0000
7	S	L	-0.0404
8	P	L	0.2629
9	A	L	0.5381
10	I	L	1.4207
11	M	L	0.5931
12	S	L	-0.2948
13	A	L	0.0000
14	S	L	-1.6192
15	P	L	-1.9807
16	G	L	-2.2139
17	E	L	-3.0201
18	K	L	-2.7519
19	V	L	0.0000
20	T	L	-0.8835
21	M	L	0.0000
22	T	L	-0.2536
23	C	L	0.0000
24	S	L	-0.1420
25	A	L	0.0000
26	S	L	0.0039
27	S	L	-0.2985
28	S	L	-0.5423
29	V	L	0.0000
30	S	L	-0.7554
31	Y	L	0.0000
32	M	L	0.0000
33	N	L	0.0000
34	W	L	0.0000
35	Y	L	0.0000
36	Q	L	0.0000
37	Q	L	-1.0350
38	K	L	-1.7234
39	S	L	-1.2617
40	G	L	-1.1239
41	T	L	-0.9403
42	S	L	0.0000
43	P	L	0.0000
44	K	L	-0.9998
45	R	L	-0.4598
46	W	L	-0.5946
47	I	L	0.0000
48	Y	L	-0.4000
49	D	L	-0.8273
50	T	L	-0.8785
51	S	L	-1.3331
52	K	L	-1.5476
53	L	L	-0.7212
54	A	L	0.0000
55	S	L	-0.4936
56	G	L	-0.4941
57	V	L	0.0000
58	P	L	-0.6283
59	A	L	-0.4883
60	H	L	-1.0993
61	F	L	0.0000
62	R	L	-2.1623
63	G	L	0.0000
64	S	L	-1.1219
65	G	L	-0.6529
66	S	L	-0.6205
67	G	L	-0.5899
68	T	L	-0.5495
69	S	L	-0.5968
70	Y	L	0.0000
71	S	L	-0.6209
72	L	L	0.0000
73	T	L	-1.1871
74	I	L	0.0000
75	S	L	-1.9126
76	G	L	-2.0723
77	M	L	0.0000
78	E	L	-2.7022
79	A	L	-2.4297
80	E	L	-2.7560
81	D	L	0.0000
82	A	L	-1.4459
83	A	L	-1.2984
84	T	L	-0.6828
85	Y	L	0.0000
86	Y	L	0.0000
87	C	L	0.0000
88	Q	L	0.0000
89	Q	L	0.0000
90	W	L	0.0000
91	S	L	-0.5836
92	S	L	-0.6328
93	N	L	-0.8497
94	P	L	-0.8411
95	F	L	0.0000
96	T	L	-0.0596
97	F	L	0.2348
98	G	L	0.0000
99	S	L	-0.4539
100	G	L	0.0000
101	T	L	0.0000
102	K	L	-0.8621
103	L	L	0.0000
104	E	L	-0.7918
105	I	L	0.0000
106	N	L	-1.2023
107	R	L	-1.2612
108	A	L	-0.9117
109	D	L	-1.7384
110	T	L	-0.9503
111	A	L	-0.5548
112	P	L	0.0000
113	T	L	-0.1039
114	V	L	0.0000
115	S	L	-0.0350
116	I	L	0.0000
117	F	L	0.0000
118	P	L	0.0000
119	P	L	0.0000
120	S	L	0.0000
121	S	L	-1.0115
122	E	L	-1.5647
123	Q	L	0.0000
124	L	L	-0.9862
125	T	L	-0.7708
126	S	L	-0.8107
127	G	L	-1.1449
128	G	L	-0.9756
129	A	L	0.0000
130	S	L	0.0000
131	V	L	0.0000
132	V	L	0.0000
133	C	L	0.0000
134	F	L	0.0000
135	L	L	0.0000
136	N	L	0.0000
137	N	L	-0.7237
138	F	L	0.0000
139	Y	L	0.0000
140	P	L	-1.8470
141	K	L	-2.4582
142	D	L	-2.7175
143	I	L	-1.7932
144	N	L	-1.9708
145	V	L	-0.8379
146	K	L	-1.7519
147	W	L	0.0000
148	K	L	-2.4048
149	I	L	0.0000
150	D	L	-2.8748
151	G	L	-2.1322
152	S	L	-2.2858
153	E	L	-3.3133
154	R	L	-2.8197
155	Q	L	-2.6519
156	N	L	-2.1853
157	G	L	-1.0347
158	V	L	-0.6140
159	L	L	-0.2515
160	N	L	-0.2005
161	S	L	0.0000
162	W	L	-0.1715
163	T	L	-0.9618
164	D	L	-2.2089
165	Q	L	-1.9309
166	D	L	-2.0870
167	S	L	-2.1767
168	K	L	-2.6175
169	D	L	-1.8680
170	S	L	0.0000
171	T	L	0.0000
172	Y	L	-1.1379
173	S	L	0.0000
174	M	L	0.0000
175	S	L	0.0000
176	S	L	0.0000
177	T	L	0.0000
178	L	L	0.0000
179	T	L	-0.2640
180	L	L	-0.8068
181	T	L	-1.2736
182	K	L	-2.2833
183	D	L	-3.2000
184	E	L	-2.4913
185	Y	L	0.0000
186	E	L	-3.4717
187	R	L	-3.4711
188	H	L	-2.9165
189	N	L	-3.0786
190	S	L	-1.8699
191	Y	L	0.0000
192	T	L	-1.1350
193	C	L	0.0000
194	E	L	-0.6145
195	A	L	0.0000
196	T	L	-1.0119
197	H	L	0.0000
198	K	L	-2.5036
199	T	L	-1.2408
200	S	L	-0.7983
201	T	L	-0.6176
202	S	L	-0.3330
203	P	L	-0.3062
204	I	L	0.6394
205	V	L	0.7472
206	K	L	-0.2698
207	S	L	-0.4308
208	F	L	-0.9584
209	N	L	-2.2155
210	R	L	-2.4395
211	N	L	-2.5805
212	E	L	-2.4404
213	C	L	-0.7404
1	Q	H	-1.5196
2	V	H	-0.9472
3	Q	H	-1.9238
4	L	H	0.0000
5	Q	H	-2.2309
6	Q	H	0.0000
7	S	H	-1.2756
8	G	H	-1.1166
9	A	H	-0.9040
10	E	H	-1.5813
11	L	H	-1.0103
12	A	H	-1.2238
13	R	H	-2.2726
14	P	H	-1.5985
15	G	H	-1.1823
16	A	H	-0.9255
17	S	H	-1.0584
18	V	H	-1.3184
19	K	H	-2.0318
20	M	H	0.0000
21	S	H	-0.9409
22	C	H	0.0000
23	K	H	-1.8267
24	A	H	0.0000
25	S	H	-1.2946
26	G	H	-1.0646
27	Y	H	-0.6645
28	T	H	-0.6130
29	F	H	0.0000
30	T	H	-1.8815
31	R	H	-2.1195
32	Y	H	-0.7120
33	T	H	0.0000
34	M	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	K	H	0.0000
39	Q	H	-1.0981
40	R	H	-1.8521
41	P	H	-1.2522
42	G	H	-1.4573
43	Q	H	-2.0254
44	G	H	-1.2897
45	L	H	0.0000
46	E	H	-1.0598
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	Y	H	0.0000
51	I	H	0.0000
52	N	H	-0.8534
53	P	H	0.0000
54	S	H	-2.3721
55	R	H	-2.6228
56	G	H	-1.1668
57	Y	H	-0.3877
58	T	H	-0.2185
59	N	H	-0.5571
60	Y	H	-1.4049
61	N	H	-1.9288
62	Q	H	-3.0090
63	K	H	-3.0746
64	F	H	0.0000
65	K	H	-3.5161
66	D	H	-3.2008
67	K	H	-2.2690
68	A	H	0.0000
69	T	H	-1.2019
70	L	H	0.0000
71	T	H	-0.4638
72	T	H	-1.2664
73	D	H	-1.8989
74	K	H	-2.4734
75	S	H	-1.3649
76	S	H	-1.2656
77	S	H	-1.3768
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.5882
81	M	H	0.0000
82	Q	H	-1.5370
83	L	H	0.0000
84	S	H	-1.0954
85	S	H	-0.9644
86	L	H	0.0000
87	T	H	-1.2985
88	S	H	-1.4439
89	E	H	-2.0673
90	D	H	0.0000
91	S	H	-0.9398
92	A	H	0.0000
93	V	H	-0.0429
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	Y	H	0.0000
100	Y	H	-0.5427
101	D	H	-1.3347
102	D	H	-2.0076
103	H	H	-1.2351
104	Y	H	-0.6513
105	C	H	0.0000
106	L	H	0.0000
107	D	H	0.0000
108	Y	H	0.1118
109	W	H	-0.4580
110	G	H	0.0000
111	Q	H	-1.6153
112	G	H	-0.8479
113	T	H	0.0000
114	T	H	-0.6012
115	L	H	0.0000
116	T	H	-0.8697
117	V	H	0.0000
118	S	H	-1.3728
119	S	H	-1.5564
120	A	H	-1.6067
121	K	H	-2.1539
122	T	H	-1.0660
123	T	H	-0.5962
124	A	H	-0.4362
125	P	H	0.0000
126	S	H	-0.3885
127	V	H	0.0000
128	Y	H	0.0000
129	P	H	-1.1921
130	L	H	0.0000
131	A	H	0.0000
132	P	H	-0.2503
133	V	H	-0.0154
134	C	H	-0.4661
135	G	H	-0.6532
136	G	H	-0.5607
137	T	H	-0.5077
138	T	H	-0.4572
139	G	H	-0.5272
140	S	H	-0.4672
141	S	H	-0.3263
142	V	H	-0.0215
143	T	H	0.0598
144	L	H	0.0000
145	G	H	0.0000
146	C	H	0.0000
147	L	H	0.0000
148	V	H	0.0000
149	K	H	-0.3903
150	G	H	-0.3873
151	Y	H	0.0000
152	F	H	0.0000
153	P	H	0.0000
154	E	H	-0.4638
155	P	H	-0.4750
156	V	H	-0.1589
157	T	H	-0.2022
158	L	H	-0.0557
159	T	H	-0.3915
160	W	H	0.0000
161	N	H	-1.0647
162	S	H	-0.7810
163	G	H	-0.5302
164	S	H	-0.4483
165	L	H	-0.1716
166	S	H	-0.3563
167	S	H	-0.5161
168	G	H	-0.4361
169	V	H	0.1013
170	H	H	-0.1403
171	T	H	0.0380
172	F	H	0.0000
173	P	H	-0.2384
174	A	H	0.1782
175	V	H	0.5684
176	L	H	0.3292
177	Q	H	-0.9342
178	S	H	-1.1457
179	D	H	-1.9638
180	L	H	-0.6676
181	Y	H	-0.0215
182	T	H	0.0372
183	L	H	0.0000
184	S	H	0.0000
185	S	H	0.0000
186	S	H	0.0000
187	V	H	0.0000
188	T	H	-0.0088
189	V	H	0.0316
190	T	H	-0.2578
191	S	H	-0.4449
192	S	H	-0.6254
193	T	H	-0.6814
194	W	H	0.0000
195	P	H	-1.2082
196	S	H	-1.0383
197	Q	H	-1.5014
198	S	H	-1.4758
199	I	H	0.0000
200	T	H	-1.6976
201	C	H	0.0000
202	N	H	-1.4552
203	V	H	0.0000
204	A	H	-0.8608
205	H	H	0.0000
206	P	H	-0.6828
207	A	H	-0.3889
208	S	H	-0.4456
209	S	H	-0.6891
210	T	H	-0.8743
211	K	H	-1.9616
212	V	H	-1.4719
213	D	H	-2.4981
214	K	H	-1.9706
215	K	H	-2.4167
216	I	H	0.0000
217	E	H	-2.6789
218	P	H	-1.7848
219	R	H	-1.5344
0	M	A	0.0000
1	Q	A	-1.5909
2	S	A	-1.3656
3	I	A	-1.1444
4	K	A	-2.2038
5	G	A	-2.0586
6	N	A	-1.9688
7	H	A	0.0000
8	L	A	-1.0949
9	V	A	0.0000
10	K	A	-0.7507
11	V	A	0.0000
12	Y	A	-0.4254
13	D	A	-1.2805
14	Y	A	-0.3683
15	Q	A	-1.8283
16	E	A	-2.9261
17	D	A	-2.8817
18	G	A	-1.6225
19	S	A	-1.5462
20	V	A	0.0000
21	L	A	-0.7213
22	L	A	0.0000
23	T	A	-0.8977
24	C	A	0.0000
25	D	A	-2.2886
26	A	A	-2.5084
27	E	A	-3.0218
28	A	A	-2.7003
29	K	A	-3.3570
30	N	A	-2.5530
31	I	A	0.0000
32	T	A	0.0000
33	W	A	0.0000
34	F	A	0.0000
35	K	A	-1.8598
36	D	A	-2.8048
37	G	A	-2.1842
38	K	A	-1.9803
39	M	A	0.3220
40	I	A	0.6863
41	G	A	1.2671
42	F	A	1.7600
43	L	A	0.0000
44	T	A	-1.8697
45	E	A	-3.7388
46	D	A	-4.0118
47	K	A	-3.5983
48	K	A	-2.9392
49	K	A	-2.1297
50	W	A	-0.9043
51	N	A	-1.4158
52	L	A	0.0000
53	G	A	-1.2412
54	S	A	-1.4413
55	N	A	-1.4452
56	A	A	-1.2087
57	K	A	-2.2375
58	D	A	-1.8350
59	P	A	0.0000
60	R	A	-1.4328
61	G	A	-1.0549
62	M	A	-1.2097
63	Y	A	0.0000
64	Q	A	-1.1066
65	C	A	0.0000
66	K	A	-2.0802
67	G	A	-2.3759
68	S	A	-2.2026
69	Q	A	-2.5790
70	N	A	-2.6855
71	K	A	-2.3794
72	S	A	0.0000
73	K	A	-1.1721
74	P	A	-1.0221
75	L	A	0.0000
76	Q	A	0.0000
77	V	A	0.0000
78	Y	A	-0.6073
79	Y	A	0.0000
80	R	A	-1.4141
81	M	A	-1.1112
118	Q	A	-1.5826
119	T	A	-1.1556
120	P	A	-1.0871
121	Y	A	0.0000
122	K	A	-1.6358
123	V	A	-0.5138
124	S	A	-0.2036
125	I	A	0.1360
126	S	A	-0.2928
127	G	A	-0.7518
128	T	A	-1.2132
129	T	A	0.0000
130	V	A	0.0000
131	I	A	-0.1307
132	L	A	0.0000
133	T	A	0.0000
134	C	A	0.0000
135	P	A	0.0000
136	Q	A	-0.5236
137	Y	A	0.1927
138	P	A	-0.1834
139	G	A	-0.6611
140	S	A	-0.5500
141	E	A	0.0000
142	I	A	0.0000
143	L	A	-0.4366
144	W	A	0.0000
145	Q	A	-1.6590
146	H	A	-1.5408
147	N	A	-1.9143
148	D	A	-2.5790
149	K	A	-2.9247
150	N	A	-2.5591
151	I	A	-1.4526
152	G	A	-1.8341
153	G	A	-2.7358
154	D	A	-4.5274
155	E	A	-4.6483
156	D	A	-4.2618
157	D	A	-3.7711
158	K	A	-3.5223
159	N	A	-2.7824
160	I	A	-2.0953
161	G	A	-2.4186
162	S	A	-2.0029
163	D	A	-2.9491
164	E	A	-2.7783
165	D	A	-1.5906
166	H	A	-1.6195
167	L	A	0.0000
168	S	A	-0.8875
169	L	A	0.0000
170	K	A	-2.7053
171	E	A	-2.5751
172	F	A	0.0000
173	S	A	-1.3317
174	E	A	-0.9456
175	L	A	0.0833
176	E	A	-1.3020
177	Q	A	-1.0875
178	S	A	-0.7604
179	G	A	0.0000
180	Y	A	0.0000
181	Y	A	0.0000
182	V	A	0.0000
183	C	A	0.0000
184	Y	A	0.0000
185	P	A	-0.2536
186	R	A	-0.3486
187	G	A	0.0000
188	S	A	-0.8125
189	K	A	-1.4290
190	P	A	0.0000
191	E	A	-2.1575
192	D	A	-2.7274
193	A	A	-1.5691
194	N	A	-1.4137
195	F	A	0.0000
196	Y	A	0.0000
197	L	A	0.0000
198	Y	A	0.0000
199	L	A	0.0000
200	R	A	-0.7067
201	A	A	0.0000
202	R	A	-1.4470
203	V	A	-0.5254

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	-0.8194	4.2704
4.5	-0.8825	4.238
5.0	-0.9565	4.1931
5.5	-1.0289	4.1447
6.0	-1.0861	4.1039
6.5	-1.1175	4.0826
7.0	-1.1224	4.0865
7.5	-1.1082	4.1089
8.0	-1.0824	4.1402
8.5	-1.0465	4.1747
9.0	-0.9994	4.2102