Project name: a1b81b592a73561

Chain sequence(s)	H: QLQLQESGPGLVKPSETLSLTCTVSGGSISSLDYYWVWIRQPPGKGLEWIGSIDYSGDTYYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARGRPLGYGARHYYYAMDVWGQGTTVTVSS; L: DIQMTQSPSSLSASAVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYSASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSPYFPPLTFGGGTKVEIK
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a1b81b592a73561/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)

• Minimal score value: -2.585
• Maximal score value: 1.3582
• Average score: -0.4139
• Total score value: -97.6859

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	-1.6806
2	L	H	-1.2976
3	Q	H	-1.9139
4	L	H	0.0000
5	Q	H	-1.4484
6	E	H	0.0000
7	S	H	-0.6867
8	G	H	-0.6036
9	P	H	-0.2869
10	G	H	-0.0668
11	L	H	0.5875
12	V	H	0.0000
13	K	H	-1.6200
14	P	H	-1.4007
15	S	H	-1.3828
16	E	H	-1.9898
17	T	H	-1.2700
18	L	H	0.0000
19	S	H	-0.7013
20	L	H	0.0000
21	T	H	-0.5281
22	C	H	0.0000
23	T	H	-1.0996
24	V	H	0.0000
25	S	H	-1.2870
26	G	H	-1.3762
27	G	H	-1.0392
28	S	H	-0.4976
29	I	H	0.0000
30	S	H	0.1915
31	S	H	0.5447
31A	L	H	1.3582
31B	D	H	0.2434
32	Y	H	0.3981
33	Y	H	0.1790
34	W	H	0.0000
35	V	H	0.0000
36	W	H	0.0000
37	I	H	0.0000
38	R	H	0.0000
39	Q	H	-0.7697
40	P	H	0.0000
41	P	H	-0.9916
42	G	H	-1.4492
43	K	H	-2.2494
44	G	H	-1.4024
45	L	H	0.0000
46	E	H	-0.8075
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	S	H	0.0000
51	I	H	0.0000
52	D	H	-0.0848
53	Y	H	0.4343
54	S	H	-0.3389
55	G	H	-1.1690
56	D	H	-1.7463
57	T	H	-0.6212
58	Y	H	0.3549
59	Y	H	0.0000
60	N	H	-0.5209
61	P	H	-0.8140
62	S	H	-0.6302
63	L	H	0.0000
64	K	H	-0.9266
65	S	H	-0.8438
66	R	H	-0.9066
67	V	H	0.0000
68	T	H	-0.4389
69	I	H	0.0000
70	S	H	-0.5118
71	V	H	-0.5524
72	D	H	-1.2092
73	T	H	-1.0402
74	S	H	-1.3612
75	K	H	-2.1941
76	N	H	-1.5761
77	Q	H	-1.2771
78	F	H	0.0000
79	S	H	-0.3423
80	L	H	0.0000
81	K	H	-0.7312
82	L	H	0.0000
82A	S	H	-0.9284
82B	S	H	-1.0974
82C	V	H	0.0000
83	T	H	-0.5677
84	A	H	-0.2039
85	A	H	0.0636
86	D	H	0.0000
87	T	H	0.0923
88	A	H	0.0000
89	V	H	0.1236
90	Y	H	0.0000
91	Y	H	0.0000
92	C	H	0.0000
93	A	H	0.0000
94	R	H	-0.2505
95	G	H	0.0000
96	R	H	-0.2049
97	P	H	0.3029
98	L	H	0.6875
99	G	H	0.3473
100	Y	H	0.6458
100A	G	H	-0.3964
100B	A	H	-0.8525
100C	R	H	-1.8263
100D	H	H	-0.7582
100E	Y	H	0.8927
100F	Y	H	0.0000
100G	Y	H	0.8010
100H	A	H	0.0000
100I	M	H	0.0000
101	D	H	-0.4245
102	V	H	-0.3386
103	W	H	0.0000
104	G	H	0.0000
105	Q	H	-1.5085
106	G	H	0.0000
107	T	H	-0.4227
108	T	H	-0.0014
109	V	H	0.0000
110	T	H	0.0616
111	V	H	0.0000
112	S	H	-0.4246
113	S	H	-0.5719
1	D	L	-1.8629
2	I	L	0.0000
3	Q	L	-2.0121
4	M	L	0.0000
5	T	L	-1.3411
6	Q	L	-1.1533
7	S	L	-0.8369
8	P	L	-0.4156
9	S	L	-0.3673
10	S	L	-0.0571
11	L	L	1.0762
12	S	L	0.2535
13	A	L	-0.1891
14	S	L	-0.5780
14A	A	L	-0.0266
15	V	L	0.7693
16	G	L	-0.4770
17	D	L	-1.2287
18	R	L	-2.1830
19	V	L	0.0000
20	T	L	-0.6714
21	I	L	0.0000
22	T	L	-0.8299
23	C	L	0.0000
24	R	L	-2.5850
25	A	L	0.0000
26	S	L	-1.6730
27	Q	L	-1.3894
28	S	L	-0.8597
29	I	L	0.0000
30	S	L	-0.4652
31	S	L	-0.3265
32	Y	L	0.3113
33	L	L	0.0000
34	N	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	-1.0286
39	K	L	-1.4139
40	P	L	-0.9923
41	G	L	-1.4047
42	K	L	-1.9859
43	A	L	-1.2188
44	P	L	0.0000
45	K	L	-1.1702
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.2688
50	S	L	0.3861
51	A	L	0.0000
52	S	L	-0.2921
53	S	L	0.0063
54	L	L	0.2552
55	Q	L	-0.2496
56	S	L	-0.3814
57	G	L	-0.4980
58	V	L	-0.3113
59	P	L	-0.3301
60	S	L	-0.4247
61	R	L	-0.8247
62	F	L	0.0000
63	S	L	-0.3585
64	G	L	-0.2972
65	S	L	-0.6415
66	G	L	-1.0303
67	S	L	-0.9344
68	G	L	-0.9484
69	T	L	-1.4170
70	D	L	-1.7428
71	F	L	0.0000
72	T	L	-0.6741
73	L	L	0.0000
74	T	L	0.0000
75	I	L	0.0000
76	S	L	-1.3590
77	S	L	-0.9571
78	L	L	0.0000
79	Q	L	-0.3361
80	P	L	-0.4338
81	E	L	-1.4070
82	D	L	0.0000
83	F	L	0.0555
84	A	L	0.0000
85	T	L	-0.5812
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	0.0000
92	P	L	0.8339
93	Y	L	0.6439
94	F	L	1.0810
95	P	L	0.3841
95A	P	L	0.0000
96	L	L	0.0000
97	T	L	-0.5120
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.1287
101	G	L	-0.9280
102	T	L	-0.6141
103	K	L	-0.6533
104	V	L	0.0000
105	E	L	-0.0211
106	I	L	0.2651
107	K	L	-1.0935

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	-0.4544	3.0721
4.5	-0.4779	3.0201
5.0	-0.5033	2.9514
5.5	-0.5249	2.8748
6.0	-0.5367	2.7952
6.5	-0.5361	2.7147
7.0	-0.5253	2.634
7.5	-0.5081	2.5536
8.0	-0.4868	2.4745
8.5	-0.4614	2.3992
9.0	-0.4317	2.3334