Project name: 85ececa06a31345

Chain sequence(s)	A: AFTVTVPKDLYVVEYGSNMTIECKFPVEKELDLAALIVYWEMEDKNIIQFVHGEEVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAP; K: DIQMTQSPSSLSASVGDRVTITCRASQDVSTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYLYHPATFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; F: EVQLVESGGGLVQPGGSLRLSCAASGFTFSDSWIHWVRQAPGKGLEWVAWISPYGGSTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARRHWPGGFDYWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP
Selected Chain(s)	A,K,F
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/85ececa06a31345/tmp/folded.pdb                (00:09:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:29)

• Minimal score value: -3.4877
• Maximal score value: 2.0745
• Average score: -0.7267
• Total score value: -390.9549

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
18	A	A	0.1104
19	F	A	0.1419
20	T	A	-0.2208
21	V	A	0.0000
22	T	A	-1.1115
23	V	A	-1.4670
24	P	A	-1.4425
25	K	A	-2.4817
26	D	A	-2.5316
27	L	A	-0.3450
28	Y	A	0.3621
29	V	A	1.1765
30	V	A	-0.3649
31	E	A	-1.9638
32	Y	A	-1.4113
33	G	A	-1.7018
34	S	A	-1.8270
35	N	A	-2.2943
36	M	A	0.0000
37	T	A	-0.7467
38	I	A	0.0000
39	E	A	-1.3747
40	C	A	0.0000
41	K	A	-0.9668
42	F	A	0.0000
43	P	A	-0.1764
44	V	A	-0.1482
45	E	A	-1.8612
46	K	A	-2.9732
47	E	A	-2.8861
48	L	A	-1.4335
49	D	A	-1.2953
50	L	A	-0.7011
51	A	A	-0.6902
52	A	A	0.0000
53	L	A	0.0000
54	I	A	-0.3094
55	V	A	0.0000
56	Y	A	0.0000
57	W	A	0.0000
58	E	A	0.0000
59	M	A	0.0000
60	E	A	-1.9879
61	D	A	-2.6851
62	K	A	-1.6662
63	N	A	0.0000
64	I	A	0.0000
65	I	A	0.0000
66	Q	A	0.0000
67	F	A	0.0000
68	V	A	0.0000
69	H	A	-1.5995
70	G	A	-1.7953
71	E	A	-3.0409
72	E	A	-2.9692
76	V	A	1.2699
77	Q	A	-0.2465
78	H	A	-0.9060
79	S	A	-0.6773
80	S	A	-1.2505
81	Y	A	0.0000
82	R	A	-3.0465
83	Q	A	-2.7597
84	R	A	-2.7038
85	A	A	0.0000
86	R	A	-2.7935
87	L	A	0.0000
88	L	A	-1.3559
89	K	A	-2.2673
90	D	A	-2.2548
91	Q	A	-1.4298
92	L	A	0.0000
93	S	A	-0.3500
94	L	A	0.8120
95	G	A	0.0000
96	N	A	-0.7277
97	A	A	0.0000
98	A	A	0.0000
99	L	A	0.0000
100	Q	A	-1.4690
101	I	A	0.0000
102	T	A	-2.4458
103	D	A	-2.7127
104	V	A	0.0000
105	K	A	-1.4655
106	L	A	-0.2881
107	Q	A	-0.9346
108	D	A	0.0000
109	A	A	-0.3864
110	G	A	-0.3474
111	V	A	-0.3004
112	Y	A	0.0000
113	R	A	0.0000
114	C	A	0.0000
115	M	A	0.0000
116	I	A	0.0000
117	S	A	0.0000
118	Y	A	0.0000
119	G	A	0.0000
120	G	A	-0.0226
121	A	A	0.0000
122	D	A	-0.2342
123	Y	A	-0.4625
124	K	A	-1.6136
125	R	A	-1.8868
126	I	A	0.0000
127	T	A	-0.5093
128	V	A	0.0000
129	K	A	-0.8028
130	V	A	-0.9694
131	N	A	-1.5753
132	A	A	-0.8678
133	P	A	-0.8978
1	D	K	-2.2266
2	I	K	0.0000
3	Q	K	-2.3006
4	M	K	0.0000
5	T	K	-1.4014
6	Q	K	0.0000
7	S	K	-0.9567
8	P	K	-0.5710
9	S	K	-0.9157
10	S	K	-0.8020
11	L	K	-0.5062
12	S	K	-0.8922
13	A	K	0.0000
14	S	K	-0.7681
15	V	K	0.0953
16	G	K	-0.8125
17	D	K	-1.6669
18	R	K	-2.3584
19	V	K	0.0000
20	T	K	-0.6064
21	I	K	0.0000
22	T	K	-1.0062
23	C	K	0.0000
24	R	K	-3.1649
25	A	K	0.0000
26	S	K	-2.4498
27	Q	K	-2.9986
28	D	K	-2.9221
29	V	K	0.0000
30	S	K	-1.6122
31	T	K	-0.4984
32	A	K	0.0000
33	V	K	0.0000
34	A	K	0.0000
35	W	K	0.0000
36	Y	K	0.0000
37	Q	K	0.0000
38	Q	K	-1.5758
39	K	K	-1.8521
40	P	K	-1.6238
41	G	K	-1.7688
42	K	K	-2.7735
43	A	K	-1.8137
44	P	K	0.0000
45	K	K	-1.9260
46	L	K	0.0000
47	L	K	0.0000
48	I	K	0.0000
49	Y	K	0.8266
50	S	K	0.4873
51	A	K	0.0000
52	S	K	0.6851
53	F	K	2.0745
54	L	K	1.3024
55	Y	K	0.4472
56	S	K	-0.0534
57	G	K	-0.4998
58	V	K	0.0000
59	P	K	-0.3917
60	S	K	-0.4523
61	R	K	-0.7867
62	F	K	0.0000
63	S	K	0.0097
64	G	K	0.1204
65	S	K	-0.5180
66	G	K	-1.0510
67	S	K	-1.2067
68	G	K	-1.9290
69	T	K	-2.5702
70	D	K	-3.0429
71	F	K	0.0000
72	T	K	-0.9093
73	L	K	0.0000
74	T	K	-0.6159
75	I	K	0.0000
76	S	K	-1.4125
77	S	K	-1.1976
78	L	K	0.0000
79	Q	K	-1.0939
80	P	K	-0.8686
81	E	K	-1.8135
82	D	K	0.0000
83	F	K	-0.5535
84	A	K	0.0000
85	T	K	-0.9942
86	Y	K	0.0000
87	Y	K	0.0000
88	C	K	0.0000
89	Q	K	0.0000
90	Q	K	0.0000
91	Y	K	0.0000
92	L	K	0.0000
93	Y	K	-0.6917
94	H	K	-0.5461
95	P	K	-0.8806
96	A	K	-0.5092
97	T	K	-0.9144
98	F	K	0.0000
99	G	K	0.0000
100	Q	K	-1.9841
101	G	K	-1.4074
102	T	K	0.0000
103	K	K	-1.5888
104	V	K	0.0000
105	E	K	-1.1673
106	I	K	-0.7043
107	K	K	-1.6603
108	R	K	-1.4129
109	T	K	-0.3209
110	V	K	0.2988
111	A	K	0.1187
112	A	K	-0.0405
113	P	K	0.0000
114	S	K	-0.0953
115	V	K	0.0000
116	F	K	0.1028
117	I	K	0.0871
118	F	K	0.0000
119	P	K	-0.7385
120	P	K	-0.9706
121	S	K	-1.6402
122	D	K	-2.9927
123	E	K	-2.9765
124	Q	K	0.0000
125	L	K	-2.2968
126	K	K	-2.8526
127	S	K	-1.7769
128	G	K	-1.3039
129	T	K	-0.8406
130	A	K	0.0000
131	S	K	0.0000
132	V	K	0.0000
133	V	K	0.0000
134	C	K	0.0000
135	L	K	0.0000
136	L	K	0.0000
137	N	K	0.0000
138	N	K	-0.7291
139	F	K	0.0000
140	Y	K	-1.0246
141	P	K	-1.6060
142	R	K	-2.6508
143	E	K	-2.9514
144	A	K	-2.0400
145	K	K	-2.0050
146	V	K	-0.8468
147	Q	K	-0.5207
148	W	K	0.0000
149	K	K	-0.7062
150	V	K	0.0000
151	D	K	-2.8208
152	N	K	-2.0637
153	A	K	-0.6926
154	L	K	0.5309
155	Q	K	-0.3714
156	S	K	-0.5519
157	G	K	-0.9322
158	N	K	-0.8022
159	S	K	-1.1358
160	Q	K	-1.5042
161	E	K	-1.7154
162	S	K	0.0000
163	V	K	-0.7631
164	T	K	-1.1742
165	E	K	-2.2916
166	Q	K	-1.9320
167	D	K	-1.9825
168	S	K	-1.7957
169	K	K	-2.3146
170	D	K	-1.8486
171	S	K	-1.8704
172	T	K	0.0000
173	Y	K	0.0000
174	S	K	0.0000
175	L	K	0.0000
176	S	K	0.0000
177	S	K	0.0000
178	T	K	-0.6344
179	L	K	0.0000
180	T	K	-0.4431
181	L	K	-0.5887
182	S	K	-1.1670
183	K	K	-1.9613
184	A	K	-1.6927
185	D	K	-2.2798
186	Y	K	0.0000
187	E	K	-3.1663
188	K	K	-3.4658
189	H	K	-3.4812
190	K	K	-3.4877
191	V	K	-2.4600
192	Y	K	0.0000
193	A	K	0.0000
194	C	K	0.0000
195	E	K	-0.6629
196	V	K	0.0000
197	T	K	-1.0568
198	H	K	0.0000
199	Q	K	-1.6385
200	G	K	-0.3641
201	L	K	-0.1867
202	S	K	-0.3865
203	S	K	-0.4197
204	P	K	-0.4913
205	V	K	0.0059
206	T	K	-0.4899
207	K	K	-0.7734
208	S	K	-0.7984
209	F	K	-1.4609
210	N	K	-2.7300
211	R	K	-3.1533
212	G	K	-2.4260
213	E	K	-2.6764
1	E	F	-2.1440
2	V	F	-1.4208
3	Q	F	-1.5547
4	L	F	0.0000
5	V	F	0.2931
6	E	F	0.0000
7	S	F	-0.5569
8	G	F	-0.9274
9	G	F	-0.4177
10	G	F	-0.0805
11	L	F	0.2246
12	V	F	-0.4105
13	Q	F	-1.4916
14	P	F	-1.7823
15	G	F	-1.4542
16	G	F	-1.0689
17	S	F	-0.9546
18	L	F	-1.0146
19	R	F	-2.0650
20	L	F	0.0000
21	S	F	-0.4655
22	C	F	0.0000
23	A	F	-0.2516
24	A	F	0.0000
25	S	F	-0.9127
26	G	F	-1.1835
27	F	F	-0.5211
28	T	F	-0.1935
29	F	F	0.0000
30	S	F	-0.3806
31	D	F	-0.3850
32	S	F	0.0000
33	W	F	0.0000
34	I	F	0.0000
35	H	F	0.0000
36	W	F	0.0000
37	V	F	0.0000
38	R	F	0.0000
39	Q	F	-0.7149
40	A	F	-1.0856
41	P	F	-0.8625
42	G	F	-1.4162
43	K	F	-2.3594
44	G	F	0.0000
45	L	F	0.0000
46	E	F	-1.2145
47	W	F	0.0000
48	V	F	0.0000
49	A	F	0.0000
50	W	F	0.0000
51	I	F	0.0000
52	S	F	0.0000
53	P	F	0.0000
54	Y	F	-0.9395
55	G	F	0.0000
56	G	F	-0.9314
57	S	F	0.0000
58	T	F	0.4516
59	Y	F	0.1453
60	Y	F	-0.8159
61	A	F	0.0000
62	D	F	-2.4881
63	S	F	-1.8089
64	V	F	0.0000
65	K	F	-2.5831
66	G	F	-1.7366
67	R	F	-1.4416
68	F	F	0.0000
69	T	F	-0.7548
70	I	F	0.0000
71	S	F	-0.2542
72	A	F	-0.8511
73	D	F	-1.5136
74	T	F	-1.3856
75	S	F	-1.4058
76	K	F	-2.2249
77	N	F	-1.5457
78	T	F	-0.8907
79	A	F	0.0000
80	Y	F	-0.4485
81	L	F	0.0000
82	Q	F	-1.0638
83	M	F	0.0000
84	N	F	-1.3324
85	S	F	-1.2880
86	L	F	0.0000
87	R	F	-2.5579
88	A	F	-1.8485
89	E	F	-2.3436
90	D	F	0.0000
91	T	F	-0.6414
92	A	F	0.0000
93	V	F	0.3481
94	Y	F	0.0000
95	Y	F	0.0000
96	C	F	0.0000
97	A	F	0.0000
98	R	F	-0.3555
99	R	F	0.0000
100	H	F	-0.1439
101	W	F	0.0208
102	P	F	0.2179
103	G	F	0.0000
104	G	F	0.0000
105	F	F	0.0000
106	D	F	-0.3906
107	Y	F	-0.4980
108	W	F	-0.6741
109	G	F	0.0000
110	Q	F	-1.5715
111	G	F	-0.6185
112	T	F	0.0917
113	L	F	0.7206
114	V	F	0.0000
115	T	F	0.0000
116	V	F	0.0000
117	S	F	-0.9831
118	S	F	-0.7831
119	A	F	-0.5370
120	S	F	-0.6740
121	T	F	-1.0186
122	K	F	-1.7848
123	G	F	-1.7025
124	P	F	0.0000
125	S	F	-0.5469
126	V	F	0.0000
127	F	F	0.0000
128	P	F	-1.1995
129	L	F	0.0000
130	A	F	-0.8288
131	P	F	0.0000
132	S	F	-0.5757
139	G	F	-0.6418
140	T	F	-0.4402
141	A	F	-0.2276
142	A	F	0.0000
143	L	F	0.0000
144	G	F	0.0000
145	C	F	0.0000
146	L	F	0.0000
147	V	F	0.0000
148	K	F	0.0000
149	D	F	-0.6457
150	Y	F	0.0000
151	F	F	0.0000
152	P	F	0.0000
153	E	F	-0.3567
154	P	F	-0.5929
155	V	F	-0.6170
156	T	F	-0.4812
157	V	F	-0.1736
158	S	F	-0.3683
159	W	F	0.0000
160	N	F	-0.7221
161	S	F	-0.6402
162	G	F	-0.5112
163	A	F	-0.1868
164	L	F	0.0661
165	T	F	-0.1037
166	S	F	-0.3557
167	G	F	-0.2021
168	V	F	0.1755
169	H	F	0.0000
170	T	F	0.0501
171	F	F	0.0000
172	P	F	-0.2918
173	A	F	0.2359
174	V	F	0.3989
175	L	F	1.0551
176	Q	F	0.1532
177	S	F	-0.1120
178	S	F	-0.2889
179	G	F	-0.0721
180	L	F	-0.0516
181	Y	F	0.3034
182	S	F	0.0000
183	L	F	0.0000
184	S	F	0.0000
185	S	F	0.0000
186	V	F	0.0000
187	V	F	0.0000
188	T	F	-0.1008
189	V	F	0.0000
190	P	F	-0.5425
191	S	F	-0.5189
192	S	F	-0.5925
193	S	F	-0.5971
194	L	F	-0.7330
195	G	F	-1.0314
196	T	F	-0.7713
197	Q	F	-1.3271
198	T	F	-1.1522
199	Y	F	0.0000
200	I	F	-1.2888
201	C	F	0.0000
202	N	F	-1.5165
203	V	F	0.0000
204	N	F	-1.8077
205	H	F	0.0000
206	K	F	-2.7957
207	P	F	-1.7223
208	S	F	-2.0557
209	N	F	-2.7119
210	T	F	-2.1822
211	K	F	-2.7073
212	V	F	-1.8072
213	D	F	-2.5694
214	K	F	-2.2018
215	K	F	-2.5375
216	V	F	0.0000
217	E	F	-2.4852
218	P	F	-1.1990

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	-0.6966	3.6816
4.5	-0.7481	3.6816
5.0	-0.8087	3.6816
5.5	-0.8675	3.6816
6.0	-0.9128	3.6816
6.5	-0.9346	3.6816
7.0	-0.9315	3.6816
7.5	-0.9114	3.6816
8.0	-0.8818	3.6816
8.5	-0.845	3.6815
9.0	-0.8	3.6812