Project name: b7a24b41381e31d

Chain sequence(s)	H: VQLVESGGGVVQPGRSLRLDCKASGITFSNSGMHWVRQAPGKGLEWVAVIWYDGSKRYYADSVKGRFTISRDNSKNTLFLQMNSLRAEDTAVYYCATNDDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDK; L: EIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQSSNWPRTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
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                                          (00:07:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7a24b41381e31d/tmp/folded.pdb                (00:07:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:28)

• Minimal score value: -3.9862
• Maximal score value: 1.3734
• Average score: -0.7616
• Total score value: -319.092

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	L	-1.6990
2	I	L	0.0000
3	V	L	0.5485
4	L	L	0.0000
5	T	L	-0.7272
6	Q	L	0.0000
7	S	L	-0.7250
8	P	L	-0.2973
9	A	L	-0.4068
10	T	L	-0.3299
11	L	L	-0.2299
12	S	L	-0.6322
13	L	L	-1.0597
14	S	L	-1.4745
15	P	L	-1.7438
16	G	L	-1.7188
17	E	L	-2.4511
18	R	L	-2.5759
19	A	L	0.0000
20	T	L	-0.6581
21	L	L	0.0000
22	S	L	-0.8882
23	C	L	0.0000
24	R	L	-2.4174
25	A	L	0.0000
26	S	L	-1.0935
27	Q	L	-1.7555
28	S	L	-1.2369
29	V	L	0.0000
30	S	L	-0.6018
31	S	L	-0.5113
32	Y	L	0.1458
33	L	L	0.0000
34	A	L	-0.3198
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	-0.7626
38	Q	L	0.0000
39	K	L	-1.3364
40	P	L	-1.2235
41	G	L	-1.3300
42	Q	L	-1.9933
43	A	L	-1.2919
44	P	L	0.0000
45	R	L	-1.1967
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-1.0170
50	D	L	-1.7531
51	A	L	0.0000
52	S	L	-1.4096
53	N	L	-2.0616
54	R	L	-1.7242
55	A	L	-1.2522
56	T	L	-0.5866
57	G	L	-0.5529
58	I	L	-0.4855
59	P	L	-0.3625
60	A	L	-0.3535
61	R	L	-0.7768
62	F	L	0.0000
63	S	L	-0.6668
64	G	L	-0.8678
65	S	L	-1.0192
66	G	L	-1.2694
67	S	L	-1.1081
68	G	L	-1.0996
69	T	L	-1.8668
70	D	L	-2.4041
71	F	L	0.0000
72	T	L	-0.7928
73	L	L	0.0000
74	T	L	-0.6083
75	I	L	0.0000
76	S	L	-1.3820
77	S	L	-1.6747
78	L	L	0.0000
79	E	L	-2.0270
80	P	L	-2.2600
81	E	L	-2.5149
82	D	L	0.0000
83	F	L	0.0000
84	A	L	0.0000
85	V	L	-0.4344
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	S	L	-0.5563
92	S	L	-0.5561
93	N	L	-1.3675
94	W	L	-0.6273
95	P	L	-0.9903
96	R	L	-0.7022
97	T	L	-0.5059
98	F	L	-0.1612
99	G	L	0.0000
100	Q	L	-1.4830
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.9597
104	V	L	0.0000
105	E	L	-0.8381
106	I	L	0.0000
107	K	L	-1.2065
108	R	L	-0.9438
109	T	L	-0.0175
110	V	L	0.4329
111	A	L	0.0072
112	A	L	-0.0872
113	P	L	0.0000
114	S	L	-0.0934
115	V	L	0.0559
116	F	L	0.2009
117	I	L	0.0724
118	F	L	0.0000
119	P	L	-0.6517
120	P	L	-0.6252
121	S	L	-1.4130
122	D	L	-2.5828
123	E	L	-2.4534
124	Q	L	0.0000
125	L	L	-1.8311
126	K	L	-2.6121
127	S	L	-1.5339
128	G	L	-1.3977
129	T	L	-1.0538
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	-0.8428
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.4791
142	R	L	-2.5030
143	E	L	-2.9476
144	A	L	-2.1238
145	K	L	-2.1491
146	V	L	-1.2245
147	Q	L	-0.5315
148	W	L	0.0000
149	K	L	-0.8496
150	V	L	0.0000
151	D	L	-2.5038
152	N	L	-1.8083
153	A	L	-0.5843
154	L	L	0.5813
155	Q	L	-0.0840
156	S	L	-0.3932
157	G	L	-0.8333
158	N	L	-0.6820
159	S	L	-1.0165
160	Q	L	-1.2754
161	E	L	-1.8345
162	S	L	-0.6472
163	V	L	-0.3897
164	T	L	-0.9132
165	E	L	-2.0062
166	Q	L	0.0000
167	D	L	-2.0432
168	S	L	-2.3297
169	K	L	-2.8293
170	D	L	-2.3094
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	-0.6208
179	L	L	0.0000
180	T	L	-0.2678
181	L	L	-0.5494
182	S	L	-1.2911
183	K	L	-2.2236
184	A	L	-2.0666
185	D	L	-2.9625
186	Y	L	0.0000
187	E	L	-3.9862
188	K	L	-3.7446
189	H	L	-3.4218
190	K	L	-3.2255
191	V	L	-2.0557
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.8851
196	V	L	0.0000
197	T	L	-1.1264
198	H	L	-1.4375
199	Q	L	-1.6268
200	G	L	-0.3753
201	L	L	-0.1789
202	S	L	-0.4334
203	S	L	-0.4315
204	P	L	-0.4439
205	V	L	-0.1146
206	T	L	-0.5047
207	K	L	-0.6949
208	S	L	-0.6892
209	F	L	0.0000
210	N	L	-2.2165
211	R	L	-3.2118
2	V	H	1.1550
3	Q	H	-0.6063
4	L	H	0.0000
5	V	H	-0.8142
6	E	H	0.0000
7	S	H	-0.9552
8	G	H	-0.9001
9	G	H	-0.2493
10	G	H	-0.0753
11	V	H	0.0518
12	V	H	0.0000
13	Q	H	-1.5458
14	P	H	-2.1702
15	G	H	-2.2641
16	R	H	-2.7506
17	S	H	-1.9051
18	L	H	-1.4403
19	R	H	-2.1483
20	L	H	0.0000
21	D	H	-1.4927
22	C	H	0.0000
23	K	H	-2.4506
24	A	H	0.0000
25	S	H	-0.6233
26	G	H	-0.0160
27	I	H	0.1261
28	T	H	-0.2926
29	F	H	0.0000
30	S	H	-1.3505
31	N	H	-1.3457
32	S	H	-1.0824
33	G	H	-1.0943
34	M	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.8774
40	A	H	-1.1628
41	P	H	-0.8901
42	G	H	-1.4434
43	K	H	-2.4172
44	G	H	-1.7126
45	L	H	0.0000
46	E	H	-1.5275
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	V	H	0.0000
51	I	H	0.0000
52	W	H	-0.7780
53	Y	H	-0.7902
54	D	H	-1.9444
55	G	H	-1.4079
56	S	H	-1.2627
57	K	H	-1.5230
58	R	H	-1.1898
59	Y	H	-0.5106
60	Y	H	-0.8998
61	A	H	-1.3161
62	D	H	-2.4586
63	S	H	-1.6527
64	V	H	0.0000
65	K	H	-2.5663
66	G	H	-1.7681
67	R	H	-1.5867
68	F	H	0.0000
69	T	H	-0.8929
70	I	H	0.0000
71	S	H	-0.7990
72	R	H	-1.2060
73	D	H	-1.8025
74	N	H	-2.0891
75	S	H	-1.5576
76	K	H	-2.6412
77	N	H	-2.2560
78	T	H	0.0000
79	L	H	0.0000
80	F	H	-0.8217
81	L	H	0.0000
82	Q	H	-1.2409
83	M	H	0.0000
84	N	H	-1.9753
85	S	H	-1.8739
86	L	H	0.0000
87	R	H	-3.0868
88	A	H	-1.9009
89	E	H	-2.4375
90	D	H	0.0000
91	T	H	-0.7424
92	A	H	0.0000
93	V	H	0.2998
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	T	H	0.0000
99	N	H	-1.9095
100	D	H	-2.2321
101	D	H	-1.2323
102	Y	H	-0.0025
103	W	H	-0.3434
104	G	H	0.0000
105	Q	H	-1.4288
106	G	H	-0.5581
107	T	H	0.0059
108	L	H	0.6611
109	V	H	0.0000
110	T	H	-0.3182
111	V	H	0.0000
112	S	H	-0.5921
113	S	H	-0.6677
114	A	H	-0.3602
115	S	H	-0.5591
116	T	H	-0.9860
117	K	H	-1.4103
118	G	H	-1.5486
119	P	H	-0.7927
120	S	H	-0.5651
121	V	H	0.0000
122	F	H	0.0000
123	P	H	-0.8245
124	L	H	0.0000
125	A	H	-0.2419
126	P	H	-0.5324
127	S	H	-0.8703
128	S	H	-1.2309
129	K	H	-2.0517
130	S	H	-1.3172
131	T	H	-1.0531
132	S	H	-0.7562
133	G	H	-0.8145
134	G	H	-0.8702
135	T	H	-0.5797
136	A	H	0.0000
137	A	H	0.0000
138	L	H	0.3455
139	G	H	0.0000
140	C	H	0.0000
141	L	H	0.0000
142	V	H	0.0000
143	K	H	-0.4316
144	D	H	-0.5210
145	Y	H	0.0000
146	F	H	-0.3408
147	P	H	0.0000
148	E	H	-0.7120
149	P	H	-0.8721
150	V	H	0.0000
151	T	H	-0.7176
152	V	H	-0.4629
153	S	H	-0.4540
154	W	H	0.0000
155	N	H	-0.4385
156	S	H	-0.6381
157	G	H	-0.5888
158	A	H	-0.2400
159	L	H	0.0351
160	T	H	-0.1785
161	S	H	-0.1800
162	G	H	-0.2000
163	V	H	0.1963
164	H	H	-0.2631
165	T	H	-0.1165
166	F	H	0.0000
167	P	H	-0.2540
168	A	H	0.1889
169	V	H	0.6117
170	L	H	1.3734
171	Q	H	0.3032
172	S	H	-0.0861
173	S	H	-0.2357
174	G	H	0.0350
175	L	H	0.1098
176	Y	H	0.3411
177	S	H	0.2045
178	L	H	0.0000
179	S	H	0.0000
180	S	H	0.0000
181	V	H	0.0000
182	V	H	0.0000
183	T	H	-0.0693
184	V	H	0.0000
185	P	H	-0.5780
186	S	H	-0.8724
187	S	H	-0.8180
188	S	H	-0.5832
189	L	H	-0.7852
190	G	H	-0.9558
191	T	H	-0.6931
192	Q	H	-0.9436
193	T	H	-0.3484
194	Y	H	-0.1529
195	I	H	-0.2904
196	C	H	0.0000
197	N	H	-1.4994
198	V	H	0.0000
199	N	H	-2.0223
200	H	H	0.0000
201	K	H	-2.7351
202	P	H	-1.5799
203	S	H	-1.8352
204	N	H	-2.5861
205	T	H	-2.1628
206	K	H	-2.7094
207	V	H	-1.6488
208	D	H	-2.4298
209	K	H	-1.5285

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	-0.8168	1.7535
4.5	-0.8657	1.728
5.0	-0.9216	1.6982
5.5	-0.9749	1.6681
6.0	-1.0147	1.641
6.5	-1.0329	1.6193
7.0	-1.0296	1.6023
7.5	-1.0115	1.5881
8.0	-0.9843	1.5753
8.5	-0.9497	1.564
9.0	-0.9073	1.5553