Project name: b5be988efb4e3d5

Chain sequence(s)	H: QVQLVESGGGVVQPGRSLRLDCKASGITFSNSGMHWVRQAPGKGLEWVAVIWYDGSKRYYADSVKGRFTISRDNSKNTLFLQMNSLRAEDTAVYYCATNDDYWGQGTLVTVSSASTKGPSVFPLAPCSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESK; L: STGEIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQSSNWPRTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; G: LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPERFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAEL
Selected Chain(s)	H,L,G
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:04:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b5be988efb4e3d5/tmp/folded.pdb                (00:04:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:21)

• Minimal score value: -4.5531
• Maximal score value: 2.2029
• Average score: -0.7845
• Total score value: -418.1334

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	Q	H	-1.3948
2	V	H	-0.7756
3	Q	H	-1.5722
4	L	H	0.0000
5	V	H	-0.6499
6	E	H	0.0000
7	S	H	-0.7406
8	G	H	-0.8798
9	G	H	-0.4665
10	G	H	0.1025
11	V	H	0.4453
12	V	H	0.0000
13	Q	H	-1.4200
14	P	H	-1.9145
15	G	H	-2.0254
16	R	H	-2.6471
17	S	H	-2.0268
18	L	H	-1.3931
19	R	H	-2.0859
20	L	H	0.0000
21	D	H	-1.1859
22	C	H	0.0000
23	K	H	-1.7550
24	A	H	0.0000
25	S	H	-1.0895
26	G	H	-1.0731
27	I	H	-0.5990
28	T	H	-0.5386
29	F	H	0.0000
30	S	H	-1.1589
31	N	H	-0.8872
32	S	H	0.0000
33	G	H	0.0000
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	-0.7842
40	A	H	-1.1738
41	P	H	-0.9401
42	G	H	-1.5172
43	K	H	-2.4017
44	G	H	-1.6279
45	L	H	0.0000
46	E	H	-1.1352
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	0.0000
53	Y	H	-1.3317
54	D	H	-2.1679
55	G	H	-1.5508
56	S	H	-1.1950
57	K	H	-1.3774
58	R	H	-1.2378
59	Y	H	-0.5779
60	Y	H	-0.9444
61	A	H	0.0000
62	D	H	-2.6205
63	S	H	-1.8210
64	V	H	0.0000
65	K	H	-2.5563
66	G	H	-1.8055
67	R	H	-1.4139
68	F	H	0.0000
69	T	H	-0.9081
70	I	H	0.0000
71	S	H	-0.4515
72	R	H	-1.1496
73	D	H	-1.6413
74	N	H	-1.9428
75	S	H	-1.6538
76	K	H	-2.5884
77	N	H	-2.0326
78	T	H	-1.6422
79	L	H	0.0000
80	F	H	-0.6246
81	L	H	0.0000
82	Q	H	-1.1400
83	M	H	0.0000
84	N	H	-1.9143
85	S	H	-1.7172
86	L	H	0.0000
87	R	H	-2.6274
88	A	H	-1.7283
89	E	H	-2.2946
90	D	H	0.0000
91	T	H	-0.6918
92	A	H	0.0000
93	V	H	0.2970
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	0.0000
100	D	H	-0.5317
101	D	H	0.0000
102	Y	H	-0.2819
103	W	H	-0.4310
104	G	H	0.0000
105	Q	H	-1.4972
106	G	H	-0.6336
107	T	H	-0.1334
108	L	H	0.3674
109	V	H	0.0000
110	T	H	0.0000
111	V	H	0.0000
112	S	H	-0.6895
113	S	H	-0.4027
114	A	H	-0.3512
115	S	H	-0.4637
116	T	H	-0.6068
117	K	H	-1.2716
118	G	H	-1.3985
119	P	H	-0.6140
120	S	H	-0.3977
121	V	H	0.0000
122	F	H	0.0000
123	P	H	-1.1773
124	L	H	0.0000
125	A	H	-1.0526
126	P	H	0.0000
127	C	H	0.3090
134	S	H	-0.3634
135	T	H	-0.2282
136	A	H	0.0000
137	A	H	0.0000
138	L	H	0.0000
139	G	H	0.0000
140	C	H	0.0000
141	L	H	0.0000
142	V	H	0.0000
143	K	H	0.0000
144	D	H	-0.4610
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.4015
149	P	H	-0.7502
150	V	H	-0.5631
151	T	H	-0.6338
152	V	H	-0.2247
153	S	H	-0.5136
154	W	H	0.0000
155	N	H	-0.9879
156	S	H	-0.7684
157	G	H	-0.5572
158	A	H	-0.2525
159	L	H	-0.1034
160	T	H	-0.1871
161	S	H	-0.3947
162	G	H	-0.3042
163	V	H	0.1846
164	H	H	0.0000
165	T	H	-0.1074
166	F	H	0.0000
167	P	H	-0.4290
168	A	H	0.1105
169	V	H	0.3282
170	L	H	1.1052
171	Q	H	0.2606
172	S	H	-0.0355
173	S	H	-0.1750
174	G	H	0.0501
175	L	H	0.1110
176	Y	H	0.3514
177	S	H	0.0000
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	-0.1397
184	V	H	0.0000
185	P	H	-0.5057
186	S	H	-0.2502
187	S	H	-0.5468
188	S	H	-0.6496
189	L	H	-0.6805
190	G	H	-1.0078
191	T	H	-0.9025
192	K	H	-1.6972
193	T	H	-1.4624
194	Y	H	0.0000
195	T	H	0.0000
196	C	H	0.0000
197	N	H	-1.6908
198	V	H	0.0000
199	D	H	-2.0654
200	H	H	0.0000
201	K	H	-2.7703
202	P	H	-1.6833
203	S	H	-1.8881
204	N	H	-2.5843
205	T	H	-2.1302
206	K	H	-2.7409
207	V	H	-1.8199
208	D	H	-2.7134
209	K	H	-2.2066
210	R	H	-2.8734
211	V	H	0.0000
212	E	H	-2.9100
213	S	H	-1.7639
214	K	H	-2.3278
-2	S	L	-0.3621
-1	T	L	-0.8824
0	G	L	-1.5033
1	E	L	-2.1341
2	I	L	0.0000
3	V	L	0.2240
4	L	L	0.0000
5	T	L	-0.7909
6	Q	L	0.0000
7	S	L	-0.7349
8	P	L	-0.2818
9	A	L	-0.3368
10	T	L	-0.1569
11	L	L	-0.0785
12	S	L	-0.4982
13	L	L	-0.8858
14	S	L	-1.1956
15	P	L	-1.5781
16	G	L	-1.7224
17	E	L	-2.1771
18	R	L	-2.5804
19	A	L	0.0000
20	T	L	-0.6367
21	L	L	0.0000
22	S	L	-0.9193
23	C	L	0.0000
24	R	L	-2.4225
25	A	L	0.0000
26	S	L	-1.1710
27	Q	L	-1.7233
28	S	L	-1.1988
29	V	L	0.0000
30	S	L	-0.5632
31	S	L	-0.4801
32	Y	L	0.1555
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	-1.3549
40	P	L	-1.3553
41	G	L	-1.4558
42	Q	L	-2.1193
43	A	L	-1.4468
44	P	L	0.0000
45	R	L	-1.5162
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.9737
50	D	L	-1.3615
51	A	L	0.0000
52	S	L	-1.2145
53	N	L	-1.7378
54	R	L	-1.7372
55	A	L	0.0000
56	T	L	-0.5343
57	G	L	-0.4771
58	I	L	-0.4957
59	P	L	-0.3909
60	A	L	-0.3698
61	R	L	-0.8165
62	F	L	0.0000
63	S	L	-0.6497
64	G	L	0.0000
65	S	L	-0.9081
66	G	L	-1.2505
67	S	L	-1.0919
68	G	L	-1.0813
69	T	L	-1.7869
70	D	L	-2.2836
71	F	L	0.0000
72	T	L	-0.7929
73	L	L	0.0000
74	T	L	-0.5917
75	I	L	0.0000
76	S	L	-1.3278
77	S	L	-1.6973
78	L	L	0.0000
79	E	L	-2.2048
80	P	L	-1.6340
81	E	L	-2.2670
82	D	L	0.0000
83	F	L	-0.5417
84	A	L	-0.3520
85	V	L	-0.0597
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	-0.3528
92	S	L	-0.5691
93	N	L	-1.1590
94	W	L	-0.5834
95	P	L	-0.8385
96	R	L	0.0000
97	T	L	-0.3119
98	F	L	-0.0735
99	G	L	0.0000
100	Q	L	-1.4361
101	G	L	-0.9078
102	T	L	0.0000
103	K	L	-0.4488
104	V	L	0.0000
105	E	L	0.0000
106	I	L	-0.5597
107	K	L	-1.2422
108	R	L	-0.9076
109	T	L	-0.1020
110	V	L	0.3067
111	A	L	-0.0867
112	A	L	-0.1626
113	P	L	0.0000
114	S	L	-0.1381
115	V	L	0.0000
116	F	L	0.3496
117	I	L	0.3026
118	F	L	0.0000
119	P	L	-0.6915
120	P	L	0.0000
121	S	L	-1.7159
122	D	L	-2.9520
123	E	L	-2.6493
124	Q	L	0.0000
125	L	L	-2.0794
126	K	L	-2.7836
127	S	L	-1.7982
128	G	L	-1.2497
129	T	L	-1.1384
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	-0.9509
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.8106
142	R	L	-3.1554
143	E	L	-3.2756
144	A	L	-2.3228
145	K	L	-2.3753
146	V	L	-1.0086
147	Q	L	-0.5082
148	W	L	0.0000
149	K	L	-0.5969
150	V	L	0.0000
151	D	L	-2.0413
152	N	L	-1.4229
153	A	L	-0.3045
154	L	L	0.6867
155	Q	L	-0.0954
156	S	L	-0.4219
157	G	L	-0.9547
158	N	L	-0.9212
159	S	L	-1.2396
160	Q	L	-1.5427
161	E	L	-2.0153
162	S	L	-0.8830
163	V	L	-0.8455
164	T	L	0.0000
165	E	L	-2.2343
166	Q	L	-1.8145
167	D	L	-1.8341
168	S	L	-1.6656
169	K	L	-2.2378
170	D	L	-1.6732
171	S	L	-1.6110
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	-0.7198
179	L	L	0.0000
180	T	L	-0.4628
181	L	L	-0.7469
182	S	L	-1.1976
183	K	L	-2.4042
184	A	L	-2.0173
185	D	L	-2.5287
186	Y	L	0.0000
187	E	L	-3.7395
188	K	L	-3.6846
189	H	L	-2.9584
190	K	L	-2.9037
191	V	L	-1.3524
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.6353
196	V	L	0.0000
197	T	L	-1.1765
198	H	L	0.0000
199	Q	L	-1.7690
200	G	L	-0.4878
201	L	L	-0.2689
202	S	L	-0.4897
203	S	L	-0.4386
204	P	L	-0.5193
205	V	L	0.0502
206	T	L	-0.3935
207	K	L	-0.5735
208	S	L	-0.5451
209	F	L	-1.0251
210	N	L	-2.1217
211	R	L	-2.6165
212	G	L	-2.1804
213	E	L	-2.5605
25	L	G	0.3218
26	D	G	-1.2284
27	S	G	-0.7151
28	P	G	0.0000
29	D	G	-1.1390
30	R	G	-1.2103
31	P	G	-0.7881
32	W	G	-1.0635
33	N	G	-1.7183
34	P	G	-1.0918
35	P	G	0.0000
36	T	G	-0.4838
37	F	G	0.0000
38	S	G	-0.0481
39	P	G	0.2895
40	A	G	0.4151
41	L	G	1.5694
42	L	G	1.7628
43	V	G	2.2029
44	V	G	0.4133
45	T	G	-1.6705
46	E	G	-3.7572
47	G	G	-3.7116
48	D	G	-3.6976
49	N	G	-2.6892
50	A	G	0.0000
51	T	G	-0.3864
52	F	G	0.0000
53	T	G	-0.3285
54	C	G	0.0000
55	S	G	-0.9458
56	F	G	0.0000
57	S	G	-1.3878
58	N	G	-1.5495
59	T	G	-0.9722
60	S	G	-1.0075
61	E	G	-1.7666
62	S	G	-0.4397
63	F	G	0.3169
64	V	G	0.4842
65	L	G	0.0000
66	N	G	0.0000
67	W	G	0.0000
68	Y	G	-1.5358
69	R	G	-1.9881
70	M	G	-1.9454
71	S	G	-1.4729
72	P	G	-1.0640
73	S	G	-1.3235
74	N	G	-2.2689
75	Q	G	-2.3814
76	T	G	-2.3125
77	D	G	-3.0534
78	K	G	-2.4751
79	L	G	-1.4867
80	A	G	-1.3705
81	A	G	-0.8609
82	F	G	-0.6891
83	P	G	-0.8996
84	E	G	-1.9668
94	R	G	-2.2177
95	F	G	-1.3368
96	R	G	-2.0800
97	V	G	-1.0686
98	T	G	-1.0203
99	Q	G	-1.2538
100	L	G	-1.0413
101	P	G	-1.1341
102	N	G	-1.7119
103	G	G	-1.9766
104	R	G	-2.7027
105	D	G	-1.7685
106	F	G	0.0000
107	H	G	-0.7556
108	M	G	0.0000
109	S	G	0.0000
110	V	G	0.0000
111	V	G	-2.5343
112	R	G	-4.1163
113	A	G	0.0000
114	R	G	-4.5531
115	R	G	-4.0855
116	N	G	-2.8682
117	D	G	0.0000
118	S	G	-1.5015
119	G	G	-0.8100
120	T	G	0.0000
121	Y	G	0.0000
122	L	G	0.0000
123	C	G	0.0000
124	G	G	0.0000
125	A	G	0.0000
126	I	G	0.7157
127	S	G	0.4429
128	L	G	0.7662
129	A	G	0.0000
130	P	G	-0.5090
131	K	G	-0.9307
132	A	G	-0.2796
133	Q	G	-0.1676
134	I	G	0.5621
135	K	G	-0.9351
136	E	G	-1.7383
137	S	G	0.0000
138	L	G	0.1286
139	R	G	-1.3305
140	A	G	0.0000
141	E	G	-0.2188
142	L	G	0.6199

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	-0.7774	2.3268
4.5	-0.8267	2.2911
5.0	-0.886	2.2465
5.5	-0.9449	2.2002
6.0	-0.9919	2.1595
6.5	-1.0178	2.1311
7.0	-1.0214	2.1166
7.5	-1.0093	2.1108
8.0	-0.9883	2.1088
8.5	-0.9607	2.1082
9.0	-0.926	2.108