Project name: d5862441670ffeb

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGFAFESGVLSWVRQTPEKRLEWVATIDAGGGFTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARAYYFGNFGRGWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCQASGDFINYLNWYQEKPGQCPKLLIYNGGNREVGVPDRLTGSGSGTDFTLTISNVESEDLADYFCRLGDLNAYTFGGGTKLEIK
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5862441670ffeb/tmp/folded.pdb                (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:00)

• Minimal score value: -2.6121
• Maximal score value: 1.9608
• Average score: -0.5794
• Total score value: -130.9487

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	-1.4086
2	I	L	0.0778
3	V	L	1.1579
4	M	L	0.0000
5	T	L	-0.6029
6	Q	L	-1.1422
7	S	L	-0.9612
8	H	L	-1.2454
9	K	L	-1.4539
10	F	L	0.4147
11	M	L	-0.1785
12	S	L	-0.4568
13	T	L	0.0000
14	S	L	-0.8080
15	V	L	-0.0315
16	G	L	-1.2252
17	D	L	-2.0292
18	R	L	-2.6121
19	V	L	0.0000
20	S	L	-0.5161
21	I	L	0.0000
22	T	L	-0.8355
23	C	L	0.0000
24	Q	L	-1.4796
25	A	L	0.0000
26	S	L	-0.3656
27	G	L	-0.7660
28	D	L	-1.2329
29	F	L	0.7863
30	I	L	0.0000
31	N	L	-0.7613
32	Y	L	-0.1039
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	E	L	0.0000
39	K	L	-1.3172
40	P	L	-1.0399
41	G	L	-1.1940
42	Q	L	-1.6150
43	C	L	-0.7157
44	P	L	0.0000
45	K	L	-1.4526
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-1.0277
50	N	L	-1.6299
51	G	L	0.0000
52	G	L	-1.7055
53	N	L	-2.0114
54	R	L	-1.7520
55	E	L	-0.5162
56	V	L	0.9539
57	G	L	0.0314
58	V	L	-0.4430
59	P	L	-1.0054
60	D	L	-2.1648
61	R	L	-1.8322
62	L	L	0.0000
63	T	L	-1.1084
64	G	L	-1.0233
65	S	L	-1.1097
66	G	L	-1.3811
67	S	L	-1.2431
68	G	L	-1.2024
69	T	L	-1.5093
70	D	L	-1.8738
71	F	L	0.0000
72	T	L	-0.7586
73	L	L	0.0000
74	T	L	0.0000
75	I	L	0.0000
76	S	L	-2.0708
77	N	L	-2.2895
78	V	L	0.0000
79	E	L	-1.5453
80	S	L	-1.3687
81	E	L	-1.8494
82	D	L	0.0000
83	L	L	-0.6061
84	A	L	0.0000
85	D	L	-0.6319
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	R	L	0.0000
90	L	L	0.0000
91	G	L	0.0000
92	D	L	0.5264
93	L	L	1.6344
94	N	L	-0.3627
95	A	L	-0.0599
96	Y	L	0.0000
97	T	L	-0.1183
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.1545
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.6854
104	L	L	0.0000
105	E	L	-1.0003
106	I	L	-1.0157
107	K	L	-1.5834
1	E	H	-2.1833
2	V	H	-1.7197
3	Q	H	-1.4230
4	L	H	0.0000
5	V	H	1.4198
6	E	H	0.0000
7	S	H	-0.1909
8	G	H	-0.9213
9	G	H	-0.3961
10	G	H	0.2661
11	L	H	1.0947
12	V	H	-0.2915
13	K	H	-1.8151
14	P	H	-1.7574
15	G	H	-1.4236
16	G	H	-0.9913
17	S	H	-1.1510
18	L	H	-0.9071
19	K	H	-1.8940
20	V	H	0.0000
21	S	H	-0.3221
22	C	H	0.0000
23	A	H	-0.0475
24	A	H	0.0000
25	S	H	-0.8797
26	G	H	-1.2843
27	F	H	-0.8202
28	A	H	-0.6857
29	F	H	0.0000
30	E	H	-2.5001
31	S	H	-1.2136
32	G	H	-0.5859
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	-0.9411
40	T	H	-1.5676
41	P	H	-1.6941
42	E	H	-2.5293
43	K	H	-2.2281
44	R	H	-1.7972
45	L	H	0.0000
46	E	H	-0.8068
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	A	H	-0.5838
54	G	H	-0.8921
55	G	H	-0.4370
56	G	H	0.2095
57	F	H	1.6915
58	T	H	1.0383
59	Y	H	0.3701
60	Y	H	-0.8946
61	P	H	-1.7123
62	D	H	-2.5257
63	S	H	-1.8084
64	V	H	0.0000
65	K	H	-2.5887
66	G	H	-1.6881
67	R	H	-1.3629
68	F	H	0.0000
69	T	H	-0.7913
70	I	H	0.0000
71	S	H	-0.2451
72	R	H	-1.1924
73	D	H	-1.6727
74	N	H	-2.1598
75	A	H	-1.5870
76	K	H	-2.4040
77	N	H	-1.9657
78	T	H	-1.0645
79	L	H	0.0000
80	Y	H	-0.4893
81	L	H	0.0000
82	Q	H	-1.3407
83	M	H	0.0000
84	S	H	-1.0140
85	S	H	-1.0275
86	L	H	0.0000
87	R	H	-2.3461
88	S	H	-2.0001
89	E	H	-2.3720
90	D	H	0.0000
91	T	H	-0.7271
92	A	H	0.0000
93	M	H	0.1065
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.4266
99	A	H	0.5030
100	Y	H	1.9608
101	Y	H	1.9142
102	F	H	1.8814
103	G	H	0.0000
104	N	H	0.0000
105	F	H	0.0000
106	G	H	-0.7154
107	R	H	-1.4555
108	G	H	0.0000
109	W	H	0.0000
110	G	H	0.0000
111	A	H	0.1372
112	G	H	0.2034
113	T	H	0.0776
114	T	H	0.1044
115	V	H	0.0000
116	T	H	-0.1490
117	V	H	0.0000
118	S	H	-0.8522
119	S	H	-0.8593

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	-0.4513	4.3556
4.5	-0.4992	4.3415
5.0	-0.5553	4.3415
5.5	-0.608	4.3415
6.0	-0.6453	4.3415
6.5	-0.6602	4.3415
7.0	-0.6553	4.3415
7.5	-0.6388	4.3415
8.0	-0.6164	4.3414
8.5	-0.5888	4.3412
9.0	-0.5552	4.3407