Project name: e19b1b251e94e91

Chain sequence(s)	H: QIQLVQSGPELKKPGETVRISCKASGYIFTIAGIQWVQKMPGRGLRWIGWINTHSGVPEYAEEFKGRFAFSLETSARTAYLQISNLKDEDTATYFCARIYYGNNGGVMDYWGQGTSVTVSSAKTTPPSVYPLAPNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD; L: DIQMTQSPSSLSASLGERVSLTCRASQEISDYLTWLQQKPDGTIKRLIYVASSLDSGVPKRFSGSRSGSDYSLTISSLESEDFADYYCLQYANYPWTFGGGTKLEIRRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNE
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]                                                (00:00:01)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e19b1b251e94e91/tmp/folded.pdb                (00:04:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:54)

• Minimal score value: -3.83
• Maximal score value: 2.09
• Average score: -0.7147
• Total score value: -306.6239

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	-2.2987
2	I	L	-2.0092
3	Q	L	-2.1436
4	M	L	0.0000
5	T	L	-1.1750
6	Q	L	0.0000
7	S	L	-0.6398
8	P	L	-0.4800
9	S	L	-0.6826
10	S	L	-0.5765
11	L	L	-0.3643
12	S	L	-0.6839
13	A	L	0.0000
14	S	L	-0.6813
15	L	L	0.1436
16	G	L	-0.9710
17	E	L	-1.7004
18	R	L	-2.2845
19	V	L	0.0000
20	S	L	-0.7207
21	L	L	0.0000
22	T	L	-0.7260
23	C	L	0.0000
24	R	L	-2.5407
25	A	L	-2.2431
26	S	L	-2.2296
27	Q	L	-2.8672
28	E	L	-2.7042
29	I	L	0.0000
30	S	L	-1.0714
31	D	L	-0.7188
32	Y	L	-0.0024
33	L	L	0.0000
34	T	L	0.0000
35	W	L	0.0000
36	L	L	0.0000
37	Q	L	0.0000
38	Q	L	0.0000
39	K	L	-1.7995
40	P	L	-1.8782
41	D	L	-2.1615
42	G	L	-1.5456
43	T	L	-1.4792
44	I	L	0.0000
45	K	L	-1.3574
46	R	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.2235
50	V	L	0.1654
51	A	L	0.0000
52	S	L	-0.2649
53	S	L	0.1046
54	L	L	0.1049
55	D	L	0.0000
56	S	L	-0.5011
57	G	L	-0.7322
58	V	L	0.0000
59	P	L	-1.1178
60	K	L	-1.9279
61	R	L	-1.5272
62	F	L	0.0000
63	S	L	-0.5916
64	G	L	-0.3232
65	S	L	-0.8695
66	R	L	-1.4778
67	S	L	-1.1492
68	G	L	-1.4162
69	S	L	-2.0157
70	D	L	-1.5815
71	Y	L	0.0000
72	S	L	-0.7874
73	L	L	0.0000
74	T	L	-0.6648
75	I	L	0.0000
76	S	L	-1.6717
77	S	L	-1.4709
78	L	L	0.0000
79	E	L	-1.7429
80	S	L	-1.3738
81	E	L	-2.3313
82	D	L	0.0000
83	F	L	-0.6507
84	A	L	0.0000
85	D	L	-0.7851
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	L	L	0.0000
90	Q	L	0.0000
91	Y	L	0.0567
92	A	L	-0.7262
93	N	L	-1.3025
94	Y	L	-0.5851
95	P	L	-0.7095
96	W	L	0.0000
97	T	L	-0.6638
98	F	L	-0.2935
99	G	L	0.0000
100	G	L	-1.1018
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.9740
104	L	L	0.0000
105	E	L	0.0000
106	I	L	-0.4896
107	R	L	-2.0380
108	R	L	-2.0298
109	A	L	-1.5177
110	D	L	-2.3958
111	A	L	-1.2431
112	A	L	-0.6867
113	P	L	0.0000
114	T	L	-0.1274
115	V	L	0.0000
116	S	L	-0.0547
117	I	L	-0.0204
118	F	L	0.0000
119	P	L	-0.1972
120	P	L	0.0000
121	S	L	0.0000
122	S	L	-1.0791
123	E	L	-1.3973
124	Q	L	0.0000
125	L	L	-0.7370
126	T	L	-0.7066
127	S	L	-0.7264
128	G	L	-1.0978
129	G	L	-0.9440
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	F	L	0.0000
136	L	L	0.0000
137	N	L	0.0000
138	N	L	-0.9281
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-2.0004
142	K	L	-1.7347
143	D	L	-2.5573
144	I	L	-1.6461
145	N	L	-1.7562
146	V	L	-0.7322
147	K	L	-1.5385
148	W	L	0.0000
149	K	L	-2.2252
150	I	L	0.0000
151	D	L	-2.8205
152	G	L	-2.0481
153	S	L	-2.2548
154	E	L	-3.1663
155	R	L	-2.6805
156	Q	L	-2.4965
157	N	L	-2.0893
158	G	L	-0.8753
159	V	L	-0.4652
160	L	L	-0.1096
161	N	L	0.1079
162	S	L	0.0000
163	W	L	0.3941
164	T	L	-0.6584
165	D	L	-1.9579
166	Q	L	-1.7359
167	D	L	-2.0685
168	S	L	-1.8412
169	K	L	-2.3933
170	D	L	-2.0335
171	S	L	-1.9204
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	M	L	0.0000
176	S	L	0.0000
177	S	L	0.0000
178	T	L	0.0000
179	L	L	0.0000
180	T	L	-0.2691
181	L	L	0.0000
182	T	L	-1.5759
183	K	L	-2.4480
184	D	L	-3.3526
185	E	L	-2.6421
186	Y	L	0.0000
187	E	L	-3.7342
188	R	L	-3.7059
189	H	L	-2.9175
190	N	L	-2.7020
191	S	L	-1.7154
192	Y	L	0.0000
193	T	L	-1.1036
194	C	L	0.0000
195	E	L	-0.6367
196	A	L	0.0000
197	T	L	-0.9901
198	H	L	0.0000
199	K	L	-2.4240
200	T	L	-1.3559
201	S	L	-0.7594
202	T	L	-0.6116
203	S	L	-0.3753
204	P	L	-0.3819
205	I	L	0.4739
206	V	L	0.3711
207	K	L	-0.4522
208	S	L	-0.5373
209	F	L	-0.9472
210	N	L	-2.0914
211	R	L	-2.5958
212	N	L	-2.8893
213	E	L	-2.9416
1	Q	H	-1.3641
2	I	H	-0.7014
3	Q	H	-1.1189
4	L	H	0.0000
5	V	H	0.4024
6	Q	H	0.0000
7	S	H	-0.5584
8	G	H	-0.6955
9	P	H	-0.4537
10	E	H	-0.3326
11	L	H	0.5923
12	K	H	-1.1295
13	K	H	-2.4096
14	P	H	-2.5948
15	G	H	-2.3884
16	E	H	-2.4667
17	T	H	-1.7379
18	V	H	0.0000
19	R	H	-1.4938
20	I	H	0.0000
21	S	H	-0.5824
22	C	H	0.0000
23	K	H	-1.1579
24	A	H	0.0000
25	S	H	-0.4380
26	G	H	-0.2935
27	Y	H	0.8204
28	I	H	2.0900
29	F	H	0.0000
30	T	H	0.3857
31	I	H	1.0473
32	A	H	0.0000
33	G	H	0.0000
34	I	H	0.0000
35	Q	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	Q	H	0.0000
39	K	H	-0.9891
40	M	H	-1.2825
41	P	H	-1.1020
42	G	H	-1.5233
43	R	H	-2.4030
44	G	H	-1.5401
45	L	H	0.0000
46	R	H	-1.1014
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	W	H	0.1550
51	I	H	0.0000
52	N	H	0.0788
53	T	H	0.0000
54	H	H	-0.7976
55	S	H	-0.3278
56	G	H	0.1505
57	V	H	1.2151
58	P	H	0.4241
59	E	H	-0.4290
60	Y	H	-1.1730
61	A	H	0.0000
62	E	H	-3.2247
63	E	H	-3.2511
64	F	H	0.0000
65	K	H	-3.0413
66	G	H	-2.0960
67	R	H	-1.7882
68	F	H	0.0000
69	A	H	-0.7703
70	F	H	0.0000
71	S	H	-0.2470
72	L	H	-0.7102
73	E	H	-1.9204
74	T	H	-1.2392
75	S	H	-0.9707
76	A	H	-1.1960
77	R	H	-1.3586
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.6117
81	L	H	0.0000
82	Q	H	-0.9178
83	I	H	0.0000
84	S	H	-1.7962
85	N	H	-2.5488
86	L	H	0.0000
87	K	H	-3.8300
88	D	H	-3.6717
89	E	H	-3.1568
90	D	H	0.0000
91	T	H	-1.4027
92	A	H	0.0000
93	T	H	-0.3865
94	Y	H	0.0000
95	F	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	I	H	0.0000
100	Y	H	0.2713
101	Y	H	0.1358
102	G	H	-0.7042
103	N	H	-1.6878
104	N	H	-1.5461
105	G	H	-0.8545
106	G	H	0.0000
107	V	H	0.0000
108	M	H	0.0000
109	D	H	-0.0006
110	Y	H	0.0376
111	W	H	0.0000
112	G	H	0.0000
113	Q	H	-1.1778
114	G	H	-0.6307
115	T	H	0.0000
116	S	H	-0.2696
117	V	H	0.0000
118	T	H	-0.6985
119	V	H	0.0000
120	S	H	0.0000
121	S	H	-1.2922
122	A	H	-1.1537
123	K	H	-1.8144
124	T	H	-0.9622
125	T	H	-0.5482
126	P	H	-0.7247
127	P	H	0.0000
128	S	H	-0.3201
129	V	H	0.0000
130	Y	H	-0.7375
131	P	H	-0.5269
132	L	H	0.0000
133	A	H	0.0000
134	P	H	-0.1772
141	N	H	-1.1219
142	S	H	-0.5041
143	M	H	0.3228
144	V	H	0.1897
145	T	H	0.2114
146	L	H	0.0000
147	G	H	0.0000
148	C	H	0.0000
149	L	H	0.0000
150	V	H	0.0000
151	K	H	-0.2277
152	G	H	-0.3384
153	Y	H	0.0000
154	F	H	0.0000
155	P	H	-0.5885
156	E	H	-0.8810
157	P	H	-0.7645
158	V	H	-0.4437
159	T	H	-0.2784
160	V	H	-0.1094
161	T	H	-0.2682
162	W	H	0.0000
163	N	H	-0.9283
164	S	H	-0.6514
165	G	H	-0.4583
166	S	H	-0.4073
167	L	H	-0.1458
168	S	H	-0.3386
169	S	H	-0.3247
170	G	H	-0.3050
171	V	H	0.1487
172	H	H	-0.1882
173	T	H	0.1306
174	F	H	0.0000
175	P	H	-0.1483
176	A	H	0.0532
177	V	H	0.1459
178	L	H	-0.2313
179	Q	H	-0.8081
180	S	H	-0.8256
181	D	H	-1.3764
182	L	H	-0.4750
183	Y	H	-0.1251
184	T	H	-0.0206
185	L	H	0.0000
186	S	H	0.0000
187	S	H	0.0000
188	S	H	0.0000
189	V	H	0.0000
190	T	H	0.1719
191	V	H	0.0000
192	P	H	-0.1810
193	S	H	-0.5962
194	S	H	-0.6197
195	T	H	-0.8690
196	W	H	0.0000
197	P	H	-0.6465
198	S	H	-1.2950
199	E	H	-2.0744
200	T	H	-1.1676
201	V	H	0.0000
202	T	H	-1.1991
203	C	H	0.0000
204	N	H	0.0000
205	V	H	0.0000
206	A	H	-0.8942
207	H	H	0.0000
208	P	H	-0.7568
209	A	H	-0.3640
210	S	H	-0.4940
211	S	H	-0.7258
212	T	H	-0.9193
213	K	H	-1.9388
214	V	H	-1.3048
215	D	H	-2.5482
216	K	H	-1.7853
217	K	H	-1.9015
218	I	H	0.0000
219	V	H	0.6527
220	P	H	-0.2681
221	R	H	-1.5065
222	D	H	-2.2689

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	-0.6308	3.181
4.5	-0.6886	3.0924
5.0	-0.7565	2.9948
5.5	-0.8234	2.9247
6.0	-0.8776	2.9247
6.5	-0.9107	2.9247
7.0	-0.9221	2.9247
7.5	-0.919	2.9247
8.0	-0.9074	2.9247
8.5	-0.8884	2.9246
9.0	-0.8605	2.9246