Project name: cc13b9dd91ff163

Chain sequence(s)	S: EVQLVESGGGLVQPGGSLRLSCAASGFTFSDSWIHWVRQAPGKGLEWVAWISPYGGSTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARRHWPGGFDYWGQGTLVTVSSASTKGPSVFPTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP; D: AFTVTVPKDLYVVEYGSNMTIECKFPVEKELDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAP; N: DIQMTQSPSSLSASVGDRVTITCRASQDVSTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYLYHPATFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
Selected Chain(s)	S,D,N
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                                          (00:06:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cc13b9dd91ff163/tmp/folded.pdb                (00:06:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:09)

• Minimal score value: -3.7249
• Maximal score value: 2.0347
• Average score: -0.6933
• Total score value: -368.1513

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	D	0.1239
19	F	D	0.1878
20	T	D	-0.1566
21	V	D	0.0000
22	T	D	-0.9784
23	V	D	-1.3639
24	P	D	-1.3607
25	K	D	-2.3667
26	D	D	-2.3735
27	L	D	-0.1695
28	Y	D	0.2832
29	V	D	1.1685
30	V	D	-0.0581
31	E	D	-1.6004
32	Y	D	-0.3823
33	G	D	-1.1857
34	S	D	-1.5010
35	N	D	-2.1752
36	M	D	0.0000
37	T	D	-0.7815
38	I	D	0.0000
39	E	D	-1.3567
40	C	D	0.0000
41	K	D	-0.8805
42	F	D	0.0000
43	P	D	-0.6933
44	V	D	-1.4847
45	E	D	-3.2655
46	K	D	-3.5401
47	E	D	-2.9502
48	L	D	-1.1632
49	D	D	-0.7522
50	L	D	0.2982
51	A	D	0.0866
52	A	D	0.0000
53	L	D	0.0000
54	I	D	0.0000
55	V	D	0.0000
56	Y	D	0.0000
57	W	D	0.0000
58	E	D	0.0000
59	M	D	0.0000
60	E	D	-1.8964
61	D	D	-2.6131
62	K	D	-1.7501
63	N	D	0.0000
64	I	D	0.0000
65	I	D	0.0000
66	Q	D	-0.5641
67	F	D	0.0000
68	V	D	-1.1084
69	H	D	-1.3600
70	G	D	-1.4136
71	E	D	-2.7941
72	E	D	-2.3485
73	D	D	-2.0323
74	L	D	-1.4081
75	K	D	-1.5893
76	V	D	-0.0978
77	Q	D	0.0000
78	H	D	-1.1365
79	S	D	-1.2441
80	S	D	-1.2953
81	Y	D	0.0000
82	R	D	-2.7417
83	Q	D	-2.3927
84	R	D	-2.4231
85	A	D	-2.1409
86	R	D	-2.5938
87	L	D	0.0000
88	L	D	-1.6838
89	K	D	-2.5545
90	D	D	-2.3434
91	Q	D	-1.3941
92	L	D	0.0000
93	S	D	-0.9301
94	L	D	0.0565
95	G	D	0.0000
96	N	D	0.0000
97	A	D	0.0000
98	A	D	0.0000
99	L	D	0.0000
100	Q	D	-1.5877
101	I	D	0.0000
102	T	D	-2.1732
103	D	D	-2.3238
104	V	D	0.0000
105	K	D	-1.2063
106	L	D	-0.0854
107	Q	D	-0.8454
108	D	D	0.0000
109	A	D	-0.2125
110	G	D	-0.4275
111	V	D	-0.2309
112	Y	D	0.0000
113	R	D	0.0000
114	C	D	0.0000
115	M	D	0.0000
116	I	D	0.0000
117	S	D	0.0000
118	Y	D	0.2383
119	G	D	0.0190
120	G	D	0.0275
121	A	D	0.0000
122	D	D	-0.2533
123	Y	D	-0.4001
124	K	D	-1.3773
125	R	D	-1.5103
126	I	D	0.0000
127	T	D	-0.3877
128	V	D	0.0000
129	K	D	-0.4458
130	V	D	-0.6263
131	N	D	-1.1648
132	A	D	-0.6421
133	P	D	-0.7300
1	D	N	-2.1205
2	I	N	-1.6868
3	Q	N	-2.1147
4	M	N	0.0000
5	T	N	-1.3437
6	Q	N	0.0000
7	S	N	-0.8409
8	P	N	-0.4924
9	S	N	-0.7440
10	S	N	-0.6698
11	L	N	-0.4785
12	S	N	-0.8831
13	A	N	-0.8406
14	S	N	-0.5681
15	V	N	0.4313
16	G	N	-0.5260
17	D	N	-1.4859
18	R	N	-2.1985
19	V	N	0.0000
20	T	N	-0.6423
21	I	N	0.0000
22	T	N	-0.7917
23	C	N	0.0000
24	R	N	-2.8945
25	A	N	0.0000
26	S	N	-2.2262
27	Q	N	-2.8581
28	D	N	-2.7822
29	V	N	0.0000
30	S	N	-1.0841
31	T	N	-0.6474
32	A	N	0.0000
33	V	N	0.0000
34	A	N	0.0000
35	W	N	0.0000
36	Y	N	0.0000
37	Q	N	0.0000
38	Q	N	0.0000
39	K	N	-1.8309
40	P	N	-1.5348
41	G	N	-1.6757
42	K	N	-2.5407
43	A	N	-1.5918
44	P	N	0.0000
45	K	N	-1.2594
46	L	N	0.0000
47	L	N	0.0000
48	I	N	0.0000
49	Y	N	0.7968
50	S	N	0.4625
51	A	N	0.0000
52	S	N	0.6621
53	F	N	2.0347
54	L	N	1.1943
55	Y	N	0.4802
56	S	N	-0.0292
57	G	N	-0.5062
58	V	N	0.0000
59	P	N	-0.3610
60	S	N	-0.4319
61	R	N	-0.7197
62	F	N	0.0000
63	S	N	0.0600
64	G	N	0.0983
65	S	N	-0.3878
66	G	N	-1.0390
67	S	N	-1.2429
68	G	N	-1.7495
69	T	N	-2.2157
70	D	N	-2.1840
71	F	N	0.0000
72	T	N	-0.7296
73	L	N	0.0000
74	T	N	-0.5925
75	I	N	0.0000
76	S	N	-1.2542
77	S	N	-1.0383
78	L	N	0.0000
79	Q	N	-0.8151
80	P	N	-0.8342
81	E	N	-1.8817
82	D	N	0.0000
83	F	N	-0.5587
84	A	N	0.0000
85	T	N	-0.8210
86	Y	N	0.0000
87	Y	N	0.0000
88	C	N	0.0000
89	Q	N	0.0000
90	Q	N	0.0000
91	Y	N	0.0000
92	L	N	-0.0655
93	Y	N	-0.3421
94	H	N	-0.5969
95	P	N	-0.8680
96	A	N	-0.5517
97	T	N	-0.8818
98	F	N	-0.5230
99	G	N	0.0000
100	Q	N	-1.6275
101	G	N	0.0000
102	T	N	0.0000
103	K	N	-1.2809
104	V	N	0.0000
105	E	N	-1.1500
106	I	N	-0.6415
107	K	N	-1.5166
108	R	N	-1.0508
109	T	N	0.1610
110	V	N	1.1899
111	A	N	0.5110
112	A	N	0.1278
113	P	N	0.0000
114	S	N	-0.1849
115	V	N	0.0000
116	F	N	0.0426
117	I	N	0.2918
118	F	N	0.5018
119	P	N	-0.8339
120	P	N	-0.4784
121	S	N	-1.1836
122	D	N	-2.3820
123	E	N	-1.5260
124	Q	N	0.0000
125	L	N	-0.8982
126	K	N	-1.7398
127	S	N	-0.9465
128	G	N	-0.6497
129	T	N	-0.5781
130	A	N	0.0000
131	S	N	0.0000
132	V	N	0.0000
133	V	N	0.0000
134	C	N	0.0000
135	L	N	0.0000
136	L	N	0.0000
137	N	N	0.0000
138	N	N	-0.7017
139	F	N	0.0000
140	Y	N	0.0000
141	P	N	-1.7702
142	R	N	-3.1419
143	E	N	-3.2451
144	A	N	-2.2090
145	K	N	-2.4784
146	V	N	-1.1444
147	Q	N	-1.3289
148	W	N	-0.3631
158	N	N	-1.4468
159	S	N	-1.3471
160	Q	N	-1.2481
161	E	N	-0.9604
162	S	N	0.0000
163	V	N	-0.3817
164	T	N	-1.1079
165	E	N	-2.3337
166	Q	N	-2.0500
167	D	N	-1.9207
168	S	N	-1.7509
169	K	N	-2.2357
170	D	N	-1.7546
171	S	N	-1.8309
172	T	N	0.0000
173	Y	N	0.0000
174	S	N	0.0000
175	L	N	0.0000
176	S	N	0.0000
177	S	N	0.0000
178	T	N	-0.4849
179	L	N	-0.3641
180	T	N	-0.5148
181	L	N	-0.6295
182	S	N	-0.9544
183	K	N	-2.0140
184	A	N	-1.9694
185	D	N	-2.8082
186	Y	N	-2.3795
187	E	N	-3.5273
188	K	N	-3.7249
189	H	N	-3.0620
190	K	N	-2.5022
191	V	N	-0.8788
192	Y	N	0.0302
193	A	N	-0.3111
194	C	N	0.0000
195	E	N	-0.7918
196	V	N	0.0000
197	T	N	-0.8057
198	H	N	-1.2568
199	Q	N	-1.4171
200	G	N	-0.1429
201	L	N	0.0299
202	S	N	-0.4038
203	S	N	-0.3007
204	P	N	-0.3546
205	V	N	0.2795
206	T	N	-0.4317
207	K	N	-1.0343
208	S	N	-0.8708
209	F	N	-0.8833
210	N	N	-2.3595
211	R	N	-3.1377
212	G	N	-2.7596
213	E	N	-3.1020
1	E	S	-1.9881
2	V	S	-0.9708
3	Q	S	-1.3520
4	L	S	0.0000
5	V	S	0.1765
6	E	S	0.0000
7	S	S	-0.5269
8	G	S	-0.8012
9	G	S	-0.4293
10	G	S	-0.2936
11	L	S	-0.1794
12	V	S	-0.7213
13	Q	S	-1.6708
14	P	S	-1.7728
15	G	S	-1.4371
16	G	S	-1.1457
17	S	S	-1.0814
18	L	S	-0.8350
19	R	S	-1.5829
20	L	S	0.0000
21	S	S	-0.3523
22	C	S	0.0000
23	A	S	-0.3507
24	A	S	0.0000
25	S	S	-1.0872
26	G	S	-1.1526
27	F	S	-0.4745
28	T	S	-0.2569
29	F	S	0.0000
30	S	S	-0.7057
31	D	S	-0.3257
32	S	S	0.0000
33	W	S	0.0000
34	I	S	0.0000
35	H	S	0.0000
36	W	S	0.0000
37	V	S	0.0000
38	R	S	0.0000
39	Q	S	-0.8940
40	A	S	-1.2546
41	P	S	-0.8744
42	G	S	-1.5641
43	K	S	-2.4456
44	G	S	-1.6784
45	L	S	0.0000
46	E	S	-1.4568
47	W	S	0.0000
48	V	S	0.0000
49	A	S	0.0000
50	W	S	0.0000
51	I	S	0.0000
52	S	S	0.0000
53	P	S	0.0000
54	Y	S	0.0000
55	G	S	0.0000
56	G	S	-1.0992
57	S	S	0.0000
58	T	S	0.2885
59	Y	S	-0.0608
60	Y	S	-0.7486
61	A	S	-1.4470
62	D	S	-2.3496
63	S	S	-1.6790
64	V	S	0.0000
65	K	S	-2.4204
66	G	S	-1.6103
67	R	S	0.0000
68	F	S	0.0000
69	T	S	-0.6485
70	I	S	0.0000
71	S	S	-0.2064
72	A	S	-0.8750
73	D	S	-1.5277
74	T	S	-1.4414
75	S	S	-1.4027
76	K	S	-2.2480
77	N	S	-1.6229
78	T	S	0.0000
79	A	S	0.0000
80	Y	S	-0.3590
81	L	S	0.0000
82	Q	S	-0.8355
83	M	S	0.0000
84	N	S	-1.2488
85	S	S	-1.1956
86	L	S	0.0000
87	R	S	-2.2394
88	A	S	-1.6909
89	E	S	-2.2319
90	D	S	0.0000
91	T	S	-0.6217
92	A	S	0.0000
93	V	S	0.2604
94	Y	S	0.0000
95	Y	S	0.0000
96	C	S	0.0000
97	A	S	0.0000
98	R	S	-0.1859
99	R	S	0.0000
100	H	S	-0.0296
101	W	S	0.0279
102	P	S	0.0191
103	G	S	0.0000
104	G	S	0.0000
105	F	S	0.0000
106	D	S	0.0000
107	Y	S	-0.0389
108	W	S	-0.4191
109	G	S	0.0000
110	Q	S	-1.4300
111	G	S	-0.6209
112	T	S	-0.0353
113	L	S	0.3284
114	V	S	0.0000
115	T	S	0.0000
116	V	S	0.0000
117	S	S	-1.0513
118	S	S	-0.8561
119	A	S	-0.5696
120	S	S	-0.6862
121	T	S	-1.0089
122	K	S	-1.5472
123	G	S	-1.5081
124	P	S	0.0000
125	S	S	-0.3223
126	V	S	0.0000
127	F	S	0.0000
128	P	S	-1.1277
136	T	S	-0.4917
137	S	S	-0.6210
138	G	S	-0.8595
139	G	S	-0.8834
140	T	S	-0.6380
141	A	S	-0.1958
142	A	S	0.1188
143	L	S	-0.0792
144	G	S	-0.2362
145	C	S	0.0000
146	L	S	0.0000
147	V	S	0.0000
148	K	S	0.0000
149	D	S	-0.4294
150	Y	S	0.0000
151	F	S	0.0000
152	P	S	0.0000
153	E	S	-0.8321
154	P	S	-0.7305
155	V	S	-0.6345
156	T	S	-0.4525
157	V	S	-0.0927
158	S	S	-0.3764
159	W	S	0.0000
160	N	S	-0.7398
161	S	S	-0.6377
162	G	S	-0.5620
163	A	S	-0.2087
164	L	S	-0.0138
165	T	S	-0.1478
166	S	S	-0.4381
167	G	S	-0.1687
168	V	S	0.2666
169	H	S	0.0000
170	T	S	0.0975
171	F	S	0.0000
172	P	S	-0.0862
173	A	S	0.3472
174	V	S	0.7505
175	L	S	1.3302
176	Q	S	0.2519
177	S	S	-0.1708
178	S	S	-0.1806
179	G	S	0.0707
180	L	S	0.1238
181	Y	S	0.3978
182	S	S	0.0000
183	L	S	0.0000
184	S	S	0.0000
185	S	S	0.0000
186	V	S	0.0000
187	V	S	0.0000
188	T	S	-0.0356
189	V	S	0.0000
190	P	S	-0.3315
191	S	S	-0.2322
192	S	S	-0.2513
193	S	S	-0.0893
194	L	S	0.1103
195	G	S	-0.5484
196	T	S	-0.4247
197	Q	S	-0.8983
198	T	S	-0.7487
199	Y	S	-0.8233
200	I	S	-1.3194
201	C	S	0.0000
202	N	S	-1.5048
203	V	S	0.0000
204	N	S	-2.0253
205	H	S	0.0000
206	K	S	-3.0062
207	P	S	-1.7237
208	S	S	-2.0747
209	N	S	-2.8202
210	T	S	-2.1934
211	K	S	-2.7677
212	V	S	-1.8311
213	D	S	-2.7196
214	K	S	-2.1361
215	K	S	-2.5252
216	V	S	-1.5962
217	E	S	-2.1462
218	P	S	-1.2116

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	-0.6495	3.5594
4.5	-0.7018	3.5594
5.0	-0.7624	3.5594
5.5	-0.82	3.5594
6.0	-0.8622	3.5594
6.5	-0.8785	3.5594
7.0	-0.8693	3.5594
7.5	-0.8442	3.5594
8.0	-0.8108	3.5594
8.5	-0.7707	3.5593
9.0	-0.7228	3.5591