Project name: 578ca36855275b2

Chain sequence(s)	H: QVQLQESGPGLVRPSQTLSLTCTVSGFTFTDFYMNWVRQPPGRGLEWIGFIRDKAKGYTTEYNPSVKGRVTMLVDTSKNQFSLRLSSVTAADTAVYYCAREGHTAAPFDYWGQGSLVTVSS; L: DIQMTQSPSSLSASVGDRVTITCKASQNIDKYLNWYQQKPGKAPKLLIYNTNNLQTGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCLQHISRPRTFGQGTKVEIK
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/578ca36855275b2/tmp/folded.pdb                (00:02:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:57)

• Minimal score value: -2.7928
• Maximal score value: 0.6682
• Average score: -0.6922
• Total score value: -157.8312

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	-1.4033
2	V	H	-0.7002
3	Q	H	-1.4632
4	L	H	0.0000
5	Q	H	-1.6980
6	E	H	0.0000
7	S	H	-0.8224
8	G	H	-0.4998
9	P	H	-0.1705
11	G	H	0.1261
12	L	H	0.3765
13	V	H	0.0000
14	R	H	-2.2084
15	P	H	-1.5303
16	S	H	-1.4539
17	Q	H	-2.0034
18	T	H	-1.4112
19	L	H	0.0000
20	S	H	-0.8787
21	L	H	0.0000
22	T	H	-0.5276
23	C	H	0.0000
24	T	H	-1.2159
25	V	H	0.0000
26	S	H	-1.2055
27	G	H	-0.9063
28	F	H	-0.3975
29	T	H	-0.2498
30	F	H	0.0000
35	T	H	-0.9902
36	D	H	-1.1620
37	F	H	-0.3713
38	Y	H	-0.3738
39	M	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.4878
45	P	H	-0.5779
46	P	H	-0.7463
47	G	H	-1.2037
48	R	H	-1.7609
49	G	H	-1.1717
50	L	H	0.0000
51	E	H	-0.5716
52	W	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	F	H	0.0000
56	I	H	0.0000
57	R	H	-1.0850
58	D	H	-1.5909
59	K	H	-2.4071
60	A	H	-1.7976
61	K	H	-2.4821
62	G	H	-1.7671
63	Y	H	-0.9523
64	T	H	-0.7877
65	T	H	-0.2962
66	E	H	-0.7396
67	Y	H	-0.8151
68	N	H	0.0000
69	P	H	-1.4027
70	S	H	-0.8629
71	V	H	0.0000
72	K	H	-2.1419
74	G	H	-1.5370
75	R	H	-1.4669
76	V	H	0.0000
77	T	H	-0.7304
78	M	H	0.0000
79	L	H	0.3568
80	V	H	-0.1657
81	D	H	-1.2464
82	T	H	-1.3816
83	S	H	-1.4145
84	K	H	-2.3716
85	N	H	-1.7561
86	Q	H	-1.4218
87	F	H	0.0000
88	S	H	0.0000
89	L	H	0.0000
90	R	H	-1.1406
91	L	H	0.0000
92	S	H	-1.1179
93	S	H	-1.1254
94	V	H	0.0000
95	T	H	-0.6059
96	A	H	-0.2544
97	A	H	0.0604
98	D	H	0.0000
99	T	H	0.2198
100	A	H	0.0000
101	V	H	0.3836
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	-0.0091
107	E	H	0.0000
108	G	H	0.0000
109	H	H	-0.8884
110	T	H	-0.4999
112	A	H	-0.3785
113	A	H	0.0000
114	P	H	0.0000
115	F	H	0.0000
116	D	H	-0.1507
117	Y	H	0.2088
118	W	H	-0.5391
119	G	H	0.0000
120	Q	H	-1.8638
121	G	H	-0.9426
122	S	H	-0.2346
123	L	H	0.6682
124	V	H	0.0000
125	T	H	0.1303
126	V	H	0.0000
127	S	H	-0.6512
128	S	H	-0.8115
1	D	L	-2.5389
2	I	L	-1.9403
3	Q	L	-2.1126
4	M	L	0.0000
5	T	L	-1.3127
6	Q	L	0.0000
7	S	L	-0.6548
8	P	L	-0.5169
9	S	L	-0.8282
10	S	L	-1.0061
11	L	L	-0.7948
12	S	L	-1.1627
13	A	L	-1.0948
14	S	L	-0.7639
15	V	L	0.2862
16	G	L	-0.7433
17	D	L	-1.8448
18	R	L	-2.3332
19	V	L	0.0000
20	T	L	-0.6441
21	I	L	0.0000
22	T	L	-0.8119
23	C	L	0.0000
24	K	L	-2.6153
25	A	L	0.0000
26	S	L	-2.0749
27	Q	L	-2.7666
28	N	L	-2.5896
29	I	L	0.0000
36	D	L	-2.3105
37	K	L	-2.2810
38	Y	L	-0.6955
39	L	L	0.0000
40	N	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-1.2608
45	K	L	-1.6985
46	P	L	-1.2264
47	G	L	-1.7325
48	K	L	-2.6124
49	A	L	-1.5389
50	P	L	0.0000
51	K	L	-1.1162
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	-0.4334
56	N	L	-0.9345
57	T	L	0.0000
65	N	L	-1.7278
66	N	L	-0.8754
67	L	L	-0.1693
68	Q	L	-0.3467
69	T	L	-0.2543
70	G	L	-0.4326
71	V	L	-0.2429
72	P	L	-0.3047
74	S	L	-0.3805
75	R	L	-0.7698
76	F	L	0.0000
77	S	L	-0.6265
78	G	L	-0.8159
79	S	L	-1.2973
80	G	L	-1.6806
83	S	L	-2.0409
84	G	L	-2.2806
85	T	L	-2.4641
86	D	L	-2.7928
87	F	L	0.0000
88	T	L	-0.9050
89	F	L	0.0000
90	T	L	0.0000
91	I	L	0.0000
92	S	L	-1.4576
93	S	L	-1.2554
94	L	L	0.0000
95	Q	L	-0.5817
96	P	L	-0.7860
97	E	L	-1.1201
98	D	L	0.0000
99	I	L	-0.4466
100	A	L	0.0000
101	T	L	-0.9198
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	L	L	0.0000
106	Q	L	0.0000
107	H	L	-0.1031
108	I	L	0.1346
109	S	L	-0.7320
114	R	L	-2.0262
115	P	L	0.0000
116	R	L	0.0000
117	T	L	-0.9157
118	F	L	0.0000
119	G	L	0.0000
120	Q	L	-1.4382
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.6203
124	V	L	0.0000
125	E	L	-1.6282
126	I	L	-0.7651
127	K	L	-1.5909

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	-0.7858	1.6109
4.5	-0.8103	1.4774
5.0	-0.8366	1.3915
5.5	-0.8576	1.3915
6.0	-0.8651	1.3915
6.5	-0.8545	1.3915
7.0	-0.8283	1.3915
7.5	-0.7926	1.3915
8.0	-0.7515	1.3915
8.5	-0.7057	1.462
9.0	-0.6549	1.7076