Project name: ec2fe345d534ae7

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASSRGFRWYVLSWVRQTPEKRLEWVATIDWIGGTTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARDHRYGLTHDDWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCRASGDYPNWVYWYQEKPGQCPKLLIYGGSNKDGGVPDRLTGSGSGTDFTLTISNVESEDLADYFCQVGGLNYYGFGGGTKLEIK
Selected Chain(s)	L,H
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ec2fe345d534ae7/tmp/folded.pdb                (00:03:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:57)

• Minimal score value: -3.4962
• Maximal score value: 1.8768
• Average score: -0.6644
• Total score value: -150.1524

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	D	L	-1.4031
2	I	L	0.0000
3	V	L	0.8986
4	M	L	0.0000
5	T	L	-0.8599
6	Q	L	-1.2844
7	S	L	-1.1163
8	H	L	-1.1859
9	K	L	-1.4184
10	F	L	0.4297
11	M	L	-0.1831
12	S	L	-0.4839
13	T	L	0.0000
14	S	L	-0.8439
15	V	L	-0.0617
16	G	L	-1.3687
17	D	L	-2.1528
18	R	L	-2.6805
19	V	L	0.0000
20	S	L	-0.5398
21	I	L	0.0000
22	T	L	-0.9181
23	C	L	0.0000
24	R	L	-2.1231
25	A	L	0.0000
26	S	L	-0.7581
27	G	L	-1.3132
28	D	L	-2.1738
29	Y	L	-1.1435
30	P	L	-0.8918
31	N	L	-1.5583
32	W	L	-0.1708
33	V	L	0.0000
34	Y	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	E	L	0.0000
39	K	L	-1.5670
40	P	L	-1.0045
41	G	L	-1.2565
42	Q	L	-1.8430
43	C	L	-1.1642
44	P	L	0.0000
45	K	L	-2.0826
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.4088
50	G	L	-0.4241
51	G	L	0.0000
52	S	L	-1.0378
53	N	L	-1.3215
54	K	L	-1.6734
55	D	L	-1.4662
56	G	L	-1.1072
57	G	L	-1.0450
58	V	L	-1.2215
59	P	L	-1.2603
60	D	L	-2.2046
61	R	L	-1.8283
62	L	L	0.0000
63	T	L	-0.8435
64	G	L	0.0000
65	S	L	-0.8689
66	G	L	-1.2974
67	S	L	-1.3542
68	G	L	-1.7796
69	T	L	-2.0270
70	D	L	-2.1632
71	F	L	0.0000
72	T	L	-0.7073
73	L	L	0.0000
74	T	L	-0.6808
75	I	L	0.0000
76	S	L	-2.0956
77	N	L	-2.5181
78	V	L	0.0000
79	E	L	-1.5148
80	S	L	-1.0559
81	E	L	-1.8030
82	D	L	0.0000
83	L	L	-0.7428
84	A	L	0.0000
85	D	L	-0.8022
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	V	L	0.0000
91	G	L	0.0000
92	G	L	0.4323
93	L	L	0.2964
94	N	L	-0.5379
95	Y	L	0.2383
96	Y	L	0.0000
97	G	L	0.0000
98	F	L	0.0486
99	G	L	0.0000
100	G	L	-1.8453
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.8692
104	L	L	0.0000
105	E	L	-1.0264
106	I	L	-0.9358
107	K	L	-1.5523
1	E	H	-2.0591
2	V	H	-1.3927
3	Q	H	-1.1901
4	L	H	0.0000
5	V	H	1.2091
6	E	H	0.0000
7	S	H	-0.2656
8	G	H	-0.9268
9	G	H	-0.4006
10	G	H	0.2974
11	L	H	1.1075
12	V	H	-0.2747
13	K	H	-1.7910
14	P	H	-1.7147
15	G	H	-1.3877
16	G	H	-0.9427
17	S	H	-0.9569
18	L	H	-0.8403
19	K	H	-1.7942
20	V	H	0.0000
21	S	H	-0.3204
22	C	H	0.0000
23	A	H	-0.1185
24	A	H	-0.7041
25	S	H	-1.1872
26	S	H	-1.7474
27	R	H	-2.3602
28	G	H	-1.2460
29	F	H	0.0000
30	R	H	-1.2378
31	W	H	0.6640
32	Y	H	0.5055
33	V	H	0.0000
34	L	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	0.0000
40	T	H	-2.1427
41	P	H	-2.1233
42	E	H	-3.2759
43	K	H	-3.4962
44	R	H	-3.3417
45	L	H	0.0000
46	E	H	-0.8775
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	D	H	0.0000
53	W	H	1.4495
54	I	H	1.8768
55	G	H	0.4613
56	G	H	0.1479
57	T	H	0.0548
58	T	H	-0.2516
59	Y	H	-0.3912
60	Y	H	-0.9270
61	P	H	-1.7064
62	D	H	-2.8056
63	S	H	-1.8120
64	V	H	0.0000
65	K	H	-2.6328
66	G	H	-1.6971
67	R	H	-1.3324
68	F	H	0.0000
69	T	H	-0.7504
70	I	H	0.0000
71	S	H	-0.4099
72	R	H	-0.7985
73	D	H	-1.5235
74	N	H	-1.6119
75	A	H	-1.6529
76	K	H	-2.3284
77	N	H	-2.2217
78	T	H	-1.0166
79	L	H	0.0000
80	Y	H	-0.3816
81	L	H	0.0000
82	Q	H	-1.0996
83	M	H	0.0000
84	S	H	-0.9147
85	S	H	-0.9897
86	L	H	0.0000
87	R	H	-2.2792
88	S	H	-1.9779
89	E	H	-2.3629
90	D	H	0.0000
91	T	H	-0.7126
92	A	H	0.0000
93	M	H	-0.0107
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.5976
99	D	H	0.0000
100	H	H	-0.6917
101	R	H	-0.1992
102	Y	H	1.2251
103	G	H	0.0000
104	L	H	0.4526
105	T	H	0.0000
106	H	H	0.0000
107	D	H	-1.1415
108	D	H	-1.4680
109	W	H	0.0000
110	G	H	0.0000
111	A	H	0.0183
112	G	H	0.1507
113	T	H	0.0189
114	T	H	0.0699
115	V	H	0.0000
116	T	H	-0.1481
117	V	H	0.0000
118	S	H	-0.8301
119	S	H	-0.8438

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	-0.7351	3.5314
4.5	-0.7774	3.5314
5.0	-0.8247	3.5314
5.5	-0.866	3.5314
6.0	-0.8907	3.5314
6.5	-0.8945	3.5314
7.0	-0.8811	3.5314
7.5	-0.8575	3.5314
8.0	-0.8281	3.5314
8.5	-0.7932	3.5314
9.0	-0.7518	3.5313