Project name: 268a42477c27fce

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGFAYSGYVLSWVRQTPEKRLEWVATIDNFNYDTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARGRTNFINSVYGAAGGYWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCTDGSYYGYWYYWYQEKPGQCPKLLIYGRGNGARGVPDRLTGSGSGTDFTLTISNVESEDLADYFCLGNSDYPGSFGGGTKLEIK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/268a42477c27fce/tmp/folded.pdb                (00:04:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:28)

• Minimal score value: -3.1975
• Maximal score value: 2.7433
• Average score: -0.4768
• Total score value: -110.6233

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	-1.2507
2	I	L	0.3802
3	V	L	1.1711
4	M	L	0.0000
5	T	L	-0.1881
6	Q	L	-0.6162
7	S	L	-0.8316
8	H	L	-1.1304
9	K	L	-1.4058
10	F	L	0.4254
11	M	L	-0.1410
12	S	L	-0.4789
13	T	L	0.0000
14	S	L	-0.7650
15	V	L	0.0212
16	G	L	-1.2009
17	D	L	-2.0613
18	R	L	-2.6782
19	V	L	0.0000
20	S	L	-0.5182
21	I	L	0.0000
22	T	L	-0.5200
23	C	L	0.0000
24	T	L	-0.3158
25	D	L	0.0000
26	G	L	0.2376
27	S	L	0.8347
28	Y	L	1.8526
29	Y	L	2.1392
30	G	L	1.2116
31	Y	L	1.5061
32	W	L	1.0127
33	Y	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	-1.5511
40	P	L	-1.1466
41	G	L	-1.2235
42	Q	L	-1.7731
43	C	L	-0.9564
44	P	L	0.0000
45	K	L	-1.7102
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.6760
50	G	L	0.0000
51	R	L	-1.9989
52	G	L	-1.6209
53	N	L	-1.9055
54	G	L	-1.7884
55	A	L	-1.4226
56	R	L	-2.1756
57	G	L	-1.5373
58	V	L	-1.3996
59	P	L	-1.3305
60	D	L	-2.2450
61	R	L	-1.8533
62	L	L	0.0000
63	T	L	-1.0872
64	G	L	0.0000
65	S	L	-1.2245
66	G	L	-1.0473
67	S	L	-0.9312
68	G	L	-0.2536
69	T	L	-0.0551
70	D	L	-1.0392
71	F	L	0.0000
72	T	L	-0.6845
73	L	L	0.0000
74	T	L	-0.7344
75	I	L	0.0000
76	S	L	-2.2622
77	N	L	-2.5404
78	V	L	0.0000
79	E	L	-1.5904
80	S	L	-1.1196
81	E	L	-1.9550
82	D	L	0.0000
83	L	L	-0.8295
84	A	L	0.0000
85	D	L	-0.7993
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	L	L	0.0000
90	G	L	0.0000
91	N	L	0.8744
92	S	L	0.0000
93	D	L	0.0159
94	Y	L	0.5206
95	P	L	0.0000
96	G	L	0.0000
97	S	L	0.1321
98	F	L	-0.0677
99	G	L	0.0000
100	G	L	-1.4735
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.7803
104	L	L	0.0000
105	E	L	-0.9983
106	I	L	-0.8955
107	K	L	-1.5307
1	E	H	-1.9865
2	V	H	-0.9102
3	Q	H	-1.0793
4	L	H	0.0000
5	V	H	0.6814
6	E	H	0.0000
7	S	H	-0.3785
8	G	H	-0.9009
9	G	H	-0.3712
10	G	H	0.2805
11	L	H	1.0943
12	V	H	-0.2940
13	K	H	-1.8136
14	P	H	-1.7683
15	G	H	-1.4346
16	G	H	-0.9882
17	S	H	-1.1457
18	L	H	-0.8575
19	K	H	-1.7757
20	V	H	0.0000
21	S	H	-0.4469
22	C	H	0.0000
23	A	H	-0.2780
24	A	H	0.0000
25	S	H	-0.9245
26	G	H	-1.1385
27	F	H	-0.5498
28	A	H	-0.2251
29	Y	H	0.0000
30	S	H	-0.5111
31	G	H	0.4102
32	Y	H	0.3456
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	-2.0480
41	P	H	-2.0386
42	E	H	-3.0955
43	K	H	-3.1459
44	R	H	-3.1975
45	L	H	0.0000
46	E	H	-0.7995
47	W	H	0.0830
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	N	H	0.0000
54	F	H	2.0099
55	N	H	-0.1255
56	Y	H	0.2451
57	D	H	-0.7242
58	T	H	-0.3050
59	Y	H	-0.1356
60	Y	H	-0.7499
61	P	H	-1.3221
62	D	H	-2.5408
63	S	H	-1.8246
64	V	H	0.0000
65	K	H	-2.6083
66	G	H	-1.6998
67	R	H	-1.4134
68	F	H	0.0000
69	T	H	-0.8510
70	I	H	0.0000
71	S	H	-0.3777
72	R	H	-0.6795
73	D	H	-1.3075
74	N	H	-1.3989
75	A	H	-1.2663
76	K	H	-2.1868
77	N	H	-1.5603
78	T	H	-0.9332
79	L	H	0.0000
80	Y	H	-0.5078
81	L	H	0.0000
82	Q	H	-1.4286
83	M	H	0.0000
84	S	H	-1.0330
85	S	H	-1.0381
86	L	H	0.0000
87	R	H	-2.3922
88	S	H	-2.0244
89	E	H	-2.3867
90	D	H	0.0000
91	T	H	-0.7145
92	A	H	0.0000
93	M	H	0.1403
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	G	H	0.0000
100	R	H	-0.6503
101	T	H	-0.1952
102	N	H	-0.0562
103	F	H	2.3007
104	I	H	2.7433
105	N	H	1.1433
106	S	H	1.2193
107	V	H	1.2020
108	Y	H	1.3049
109	G	H	0.0000
110	A	H	0.0000
111	A	H	0.0000
112	G	H	0.0000
113	G	H	0.0000
114	Y	H	0.1148
115	W	H	0.1260
116	G	H	0.1178
117	A	H	-0.1331
118	G	H	0.2395
119	T	H	-0.0354
120	T	H	0.1120
121	V	H	0.0000
122	T	H	-0.1766
123	V	H	0.0000
124	S	H	-0.8325
125	S	H	-0.8385

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	-0.4194	5.5559
4.5	-0.46	5.5559
5.0	-0.5064	5.5559
5.5	-0.5487	5.5559
6.0	-0.5767	5.5559
6.5	-0.5847	5.5559
7.0	-0.5752	5.5559
7.5	-0.5552	5.5559
8.0	-0.5298	5.5559
8.5	-0.4998	5.5559
9.0	-0.4641	5.5558