Project name: 2bbcf62db2cb1df

Chain sequence(s)	H: EVQLLESGGGLVQPGGSLRLSCAVSGFTFNSFAMSWVRQAPGKGLEWVSAISGSGGGTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYFCAKDKILWFGEPVFDYWGQGTLVTVSSASTKGPSVFTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP; L: EIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2bbcf62db2cb1df/tmp/folded.pdb                (00:07:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:21)

• Minimal score value: -3.792
• Maximal score value: 2.2672
• Average score: -0.6707
• Total score value: -283.713

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	E	H	-1.8185
2	V	H	-0.6117
3	Q	H	-0.4038
4	L	H	0.0000
5	L	H	1.1500
6	E	H	0.0000
7	S	H	-0.4362
8	G	H	-1.0791
9	G	H	-0.8036
10	G	H	-0.5686
11	L	H	-0.0400
12	V	H	0.0000
13	Q	H	-1.6653
14	P	H	-1.8341
15	G	H	-1.5914
16	G	H	0.0000
17	S	H	-1.4901
18	L	H	-1.1375
19	R	H	-2.1938
20	L	H	0.0000
21	S	H	-0.4032
22	C	H	0.0000
23	A	H	-0.0045
24	V	H	0.0000
25	S	H	-0.4670
26	G	H	-0.8767
27	F	H	-0.4174
28	T	H	-0.5355
29	F	H	0.0000
30	N	H	-1.6419
31	S	H	-0.1063
32	F	H	0.5029
33	A	H	0.0000
34	M	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.8816
40	A	H	-1.1852
41	P	H	-0.9628
42	G	H	-1.4680
43	K	H	-2.4616
44	G	H	-1.7371
45	L	H	0.0000
46	E	H	-1.4489
47	W	H	0.0000
48	V	H	0.0000
49	S	H	0.0000
50	A	H	0.0000
51	I	H	0.0000
52	S	H	-0.0897
53	G	H	-0.4483
54	S	H	-0.9013
55	G	H	-0.9076
56	G	H	-0.7181
57	G	H	-0.2211
58	T	H	0.1800
59	Y	H	0.2895
60	Y	H	-0.4258
61	A	H	0.0000
62	D	H	-2.3504
63	S	H	-1.7756
64	V	H	0.0000
65	K	H	-2.4641
66	G	H	-1.8002
67	R	H	-1.8163
68	F	H	0.0000
69	T	H	-0.8869
70	I	H	0.0000
71	S	H	-0.4321
72	R	H	-1.1171
73	D	H	-1.5943
74	N	H	-1.9201
75	S	H	-1.6645
76	K	H	-2.2948
77	N	H	-1.8135
78	T	H	0.0000
79	L	H	0.0000
80	Y	H	-0.5616
81	L	H	0.0000
82	Q	H	-1.4909
83	M	H	0.0000
84	N	H	-2.1019
85	S	H	-1.5560
86	L	H	0.0000
87	R	H	-2.6169
88	A	H	-1.8441
89	E	H	-2.3162
90	D	H	0.0000
91	T	H	-0.7499
92	A	H	0.0000
93	V	H	0.2514
94	Y	H	0.0000
95	F	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	K	H	0.0000
99	D	H	0.0000
100	K	H	0.3277
101	I	H	1.1932
102	L	H	2.2672
103	W	H	2.2002
104	F	H	1.3812
105	G	H	0.4491
106	E	H	-0.2253
107	P	H	0.0000
108	V	H	0.0000
109	F	H	0.0000
110	D	H	-0.4194
111	Y	H	0.0877
112	W	H	-0.1209
113	G	H	0.0000
114	Q	H	-0.8545
115	G	H	-0.3780
116	T	H	0.0000
117	L	H	0.1387
118	V	H	0.0000
119	T	H	-0.4808
120	V	H	0.0000
121	S	H	-0.8019
122	S	H	-0.7144
123	A	H	-0.4784
124	S	H	-0.5924
125	T	H	-0.6175
126	K	H	-1.0835
127	G	H	-1.3413
128	P	H	-0.5822
129	S	H	-0.2701
130	V	H	0.0000
131	F	H	-0.4800
144	T	H	-0.2833
145	A	H	-0.1413
146	A	H	0.0704
147	L	H	0.0000
148	G	H	-0.2362
149	C	H	0.0000
150	L	H	0.1888
151	V	H	0.0000
152	K	H	0.0000
153	D	H	-0.3131
154	Y	H	0.0000
155	F	H	0.0000
156	P	H	0.0000
157	E	H	-0.5769
158	P	H	-0.6632
159	V	H	-0.4346
160	T	H	-0.5671
161	V	H	-0.2998
162	S	H	-0.2861
163	W	H	0.0000
164	N	H	-0.7193
165	S	H	-0.5488
166	G	H	-0.4298
167	A	H	-0.1863
168	L	H	0.0525
169	T	H	-0.1197
170	S	H	-0.1893
171	G	H	-0.2276
172	V	H	0.1276
173	H	H	-0.2241
174	T	H	0.0424
175	F	H	0.0000
176	P	H	-0.1822
177	A	H	0.2618
178	V	H	0.4354
179	L	H	1.3483
180	Q	H	0.3064
181	S	H	-0.0426
182	S	H	-0.2136
183	G	H	0.0316
184	L	H	0.1779
185	Y	H	0.5543
186	S	H	0.0000
187	L	H	0.0000
188	S	H	0.0000
189	S	H	0.0000
190	V	H	0.0000
191	V	H	0.0000
192	T	H	-0.1548
193	V	H	0.0000
194	P	H	-0.4042
195	S	H	-0.4459
196	S	H	-0.5566
197	S	H	-0.6231
198	L	H	-0.7707
199	G	H	-1.0138
200	T	H	-0.8411
201	Q	H	-1.4749
202	T	H	-1.2360
203	Y	H	0.0000
204	I	H	-1.2182
205	C	H	0.0000
206	N	H	-1.2672
207	V	H	0.0000
208	N	H	-1.9409
209	H	H	0.0000
210	K	H	-2.8239
211	P	H	-1.6315
212	S	H	-1.8511
213	N	H	-2.5109
214	T	H	-2.1890
215	K	H	-2.5684
216	V	H	-1.4928
217	D	H	-1.8495
218	K	H	-1.7093
219	R	H	-2.4405
220	V	H	-1.5597
221	E	H	-2.4164
222	P	H	-1.2504
1	E	L	-1.5704
2	I	L	-0.2909
3	V	L	0.8275
4	L	L	0.0000
5	T	L	-0.6024
6	Q	L	0.0000
7	S	L	-0.7243
8	P	L	-0.2663
9	A	L	-0.4171
10	T	L	-0.3622
11	L	L	-0.1882
12	S	L	-0.4334
13	L	L	-1.0073
14	S	L	-1.4709
15	P	L	-1.8990
16	G	L	-1.9072
17	E	L	-2.5539
18	R	L	-2.8169
19	A	L	0.0000
20	T	L	-0.6468
21	L	L	0.0000
22	S	L	-0.7560
23	C	L	0.0000
24	R	L	-2.0625
25	A	L	-1.0929
26	S	L	-0.9005
27	Q	L	-1.6228
28	S	L	-1.2439
29	V	L	0.0000
30	S	L	-0.6455
31	S	L	-0.3746
32	Y	L	0.0826
33	L	L	0.0000
34	A	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	0.0000
39	K	L	-1.5080
40	P	L	-1.1495
41	G	L	-1.4418
42	Q	L	-2.0440
43	A	L	-1.3452
44	P	L	0.0000
45	R	L	-1.9390
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.6833
50	D	L	-0.7219
51	A	L	0.0000
52	S	L	-1.2531
53	N	L	-1.9163
54	R	L	-1.6510
55	A	L	-1.1012
56	T	L	-0.6411
57	G	L	-0.5483
58	I	L	-0.5782
59	P	L	-0.3962
60	A	L	-0.4115
61	R	L	-0.7571
62	F	L	0.0000
63	S	L	-0.7359
64	G	L	0.0000
65	S	L	-0.8830
66	G	L	-1.1867
67	S	L	-1.0818
68	G	L	-1.1519
69	T	L	-1.6741
70	D	L	-2.0251
71	F	L	0.0000
72	T	L	-0.7061
73	L	L	0.0000
74	T	L	-0.6553
75	I	L	0.0000
76	S	L	-1.5944
77	S	L	-1.8349
78	L	L	0.0000
79	E	L	-2.4411
80	P	L	-2.3095
81	E	L	-2.3351
82	D	L	0.0000
83	F	L	0.0000
84	A	L	0.0000
85	V	L	-0.5710
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	0.0000
91	R	L	0.0000
92	S	L	-0.7219
93	N	L	-1.4627
94	W	L	-0.7130
95	P	L	-0.9225
96	P	L	0.0000
97	T	L	0.0000
98	F	L	-0.0293
99	G	L	0.0000
100	Q	L	-1.5420
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.1370
104	V	L	0.0000
105	E	L	-0.9810
106	I	L	0.0000
107	K	L	-1.2692
108	R	L	-0.9837
109	T	L	0.0021
110	V	L	0.4791
111	A	L	0.0091
112	A	L	-0.1068
113	P	L	0.0000
114	S	L	-0.1414
115	V	L	0.0000
116	F	L	0.1599
117	I	L	0.2724
118	F	L	0.3557
119	P	L	-0.3029
120	P	L	-0.6142
121	S	L	-1.3501
122	D	L	-2.7026
123	E	L	-2.4685
124	Q	L	0.0000
125	L	L	-2.0341
126	K	L	-2.7362
127	S	L	-1.6805
128	G	L	-1.1436
129	T	L	-1.0051
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	L	L	0.0000
136	L	L	0.0000
137	N	L	0.0000
138	N	L	-0.9736
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.5397
142	R	L	-2.6558
143	E	L	-3.1365
144	A	L	-2.2857
145	K	L	-2.6769
146	V	L	-1.3426
147	Q	L	-0.9037
148	W	L	0.0000
149	K	L	-0.6289
150	V	L	0.0000
151	D	L	-1.6161
152	N	L	-1.3081
153	A	L	-0.4527
154	L	L	0.2014
155	Q	L	-0.4069
156	S	L	-0.5617
157	G	L	-0.9204
158	N	L	-0.8124
159	S	L	-1.2679
160	Q	L	-1.6366
161	E	L	-2.2219
162	S	L	-0.8991
163	V	L	-0.3413
164	T	L	-0.6456
165	E	L	-1.4525
166	Q	L	0.0000
167	D	L	-2.0609
168	S	L	-2.3289
169	K	L	-2.9060
170	D	L	-2.5527
171	S	L	0.0000
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	L	L	0.0000
176	S	L	0.0000
177	S	L	0.0000
178	T	L	-0.6454
179	L	L	0.0000
180	T	L	-0.3283
181	L	L	-0.8193
182	S	L	-1.2205
183	K	L	-2.1712
184	A	L	-2.0854
185	D	L	-3.1151
186	Y	L	0.0000
187	E	L	-3.6616
188	K	L	-3.7920
189	H	L	-3.0836
190	K	L	-3.0729
191	V	L	-1.4501
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.8072
196	V	L	0.0000
197	T	L	-1.2326
198	H	L	0.0000
199	Q	L	-1.7755
200	G	L	-0.4408
201	L	L	-0.2194
202	S	L	-0.4555
203	S	L	-0.4013
204	P	L	-0.4847
205	V	L	0.0768
206	T	L	-0.4926
207	K	L	-0.7342
208	S	L	-0.5102
209	F	L	-0.7868
210	N	L	-1.7864
211	R	L	-2.5802
212	G	L	-2.1415
213	E	L	-2.4726

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	-0.6387	4.9311
4.5	-0.6774	4.9257
5.0	-0.7254	4.9189
5.5	-0.7736	4.9131
6.0	-0.8114	4.9111
6.5	-0.8295	4.9154
7.0	-0.8255	4.9255
7.5	-0.8054	4.9391
8.0	-0.7765	4.9542
8.5	-0.7416	4.9698
9.0	-0.7013	4.9854