Project name: fb6793c1cc9ca49

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASRGTFSYYVLSWVRQTPEKRLEWVATIDGDESDTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARALNFPFTWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCSSGRNFNNGLYWYQEKPGQCPKLLIYGGNLREYGVPDRLTGSGSGTDFTLTISNVESEDLADYFCLTYYGKYPSFGGGTKLEIK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fb6793c1cc9ca49/tmp/folded.pdb                (00:02:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:10)

• Minimal score value: -3.4164
• Maximal score value: 1.1847
• Average score: -0.6696
• Total score value: -149.3207

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	-1.2637
2	I	L	-0.0767
3	V	L	0.9444
4	M	L	0.0000
5	T	L	-0.1255
6	Q	L	-0.8815
7	S	L	-0.8366
8	H	L	-1.2603
9	K	L	-1.7552
10	F	L	0.3767
11	M	L	-0.1460
12	S	L	-0.3785
13	T	L	0.0000
14	S	L	-0.5620
15	V	L	0.1815
16	G	L	-1.2150
17	D	L	-2.0621
18	R	L	-2.6323
19	V	L	0.0000
20	S	L	-0.6008
21	I	L	0.0000
22	T	L	-0.6815
23	C	L	0.0000
24	S	L	-1.0561
25	S	L	0.0000
26	G	L	-1.4828
27	R	L	-2.7255
28	N	L	-2.9781
29	F	L	-1.9597
30	N	L	-2.4647
31	N	L	-1.9266
32	G	L	0.0000
33	L	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	-1.5148
40	P	L	-1.0867
41	G	L	-1.2300
42	Q	L	-1.7191
43	C	L	-0.8658
44	P	L	0.0000
45	K	L	-1.5414
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.1254
50	G	L	-0.5938
51	G	L	0.0000
52	N	L	-1.3165
53	L	L	0.0386
54	R	L	-0.9022
55	E	L	-0.3400
56	Y	L	0.7448
57	G	L	-0.3227
58	V	L	0.0000
59	P	L	-1.1318
60	D	L	-2.2784
61	R	L	-1.8426
62	L	L	0.0000
63	T	L	-0.9040
64	G	L	0.0000
65	S	L	-1.0140
66	G	L	-1.3784
67	S	L	-1.7565
68	G	L	-2.1406
69	T	L	-2.1951
70	D	L	-2.1847
71	F	L	0.0000
72	T	L	-0.8019
73	L	L	0.0000
74	T	L	0.0000
75	I	L	0.0000
76	S	L	-2.2353
77	N	L	-2.5530
78	V	L	0.0000
79	E	L	-1.7142
80	S	L	-1.1318
81	E	L	-2.0328
82	D	L	0.0000
83	L	L	-0.5489
84	A	L	0.0000
85	D	L	-0.9436
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	L	L	0.0000
90	T	L	0.0000
91	Y	L	1.0080
92	Y	L	0.7432
93	G	L	0.3126
94	K	L	0.1796
95	Y	L	0.5909
96	P	L	0.0000
97	S	L	0.5420
98	F	L	0.2336
99	G	L	0.0000
100	G	L	-1.6935
101	G	L	-1.6182
102	T	L	0.0000
103	K	L	-1.0691
104	L	L	0.0000
105	E	L	-0.7263
106	I	L	-0.1070
107	K	L	-1.3171
1	E	H	-2.3973
2	V	H	0.0000
3	Q	H	-1.5396
4	L	H	0.0000
5	V	H	1.1847
6	E	H	0.0000
7	S	H	-0.3244
8	G	H	-1.0018
9	G	H	-0.4338
10	G	H	0.2828
11	L	H	1.1299
12	V	H	-0.2388
13	K	H	-1.7735
14	P	H	-1.6919
15	G	H	-1.3119
16	G	H	-0.8995
17	S	H	-1.0957
18	L	H	-0.8962
19	K	H	-1.9592
20	V	H	0.0000
21	S	H	-0.3917
22	C	H	0.0000
23	A	H	-0.2610
24	A	H	-0.8282
25	S	H	-1.6751
26	R	H	-2.5126
27	G	H	-1.5696
28	T	H	-0.3247
29	F	H	0.0000
30	S	H	-0.3528
31	Y	H	0.9598
32	Y	H	0.4767
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	-1.3105
40	T	H	0.0000
41	P	H	-1.9581
42	E	H	-2.9448
43	K	H	-3.4164
44	R	H	-2.8191
45	L	H	0.0000
46	E	H	-0.8557
47	W	H	0.0447
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	D	H	-1.3717
53	G	H	-1.0782
54	D	H	-2.9019
55	E	H	-3.2643
56	S	H	-2.1128
57	D	H	-1.9632
58	T	H	-0.9794
59	Y	H	-0.3112
60	Y	H	-0.7337
61	P	H	-1.5036
62	D	H	-2.5516
63	S	H	-1.8236
64	V	H	0.0000
65	K	H	-2.6507
66	G	H	-1.7504
67	R	H	-1.4391
68	F	H	0.0000
69	T	H	-0.7712
70	I	H	0.0000
71	S	H	-1.0409
72	R	H	0.0000
73	D	H	-1.4346
74	N	H	-1.4568
75	A	H	-1.1234
76	K	H	-2.0173
77	N	H	-1.6721
78	T	H	-0.7066
79	L	H	0.0000
80	Y	H	-0.4814
81	L	H	0.0000
82	Q	H	-1.1674
83	M	H	0.0000
84	S	H	-0.9399
85	S	H	-1.0236
86	L	H	0.0000
87	R	H	-2.3413
88	S	H	-1.9965
89	E	H	-2.3814
90	D	H	0.0000
91	T	H	-0.7060
92	A	H	0.0000
93	M	H	-0.0179
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	A	H	0.0000
100	L	H	1.0694
101	N	H	0.4065
102	F	H	0.9606
103	P	H	0.4851
104	F	H	0.0000
105	T	H	-0.4374
106	W	H	0.0000
107	G	H	0.0000
108	A	H	0.0339
109	G	H	0.1081
110	T	H	0.0175
111	T	H	0.0853
112	V	H	0.0000
113	T	H	-0.1349
114	V	H	0.0000
115	S	H	-0.8695
116	S	H	-0.8246

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	-0.6522	2.5388
4.5	-0.704	2.5388
5.0	-0.7642	2.5388
5.5	-0.8215	2.5388
6.0	-0.864	2.5388
6.5	-0.8836	2.5388
7.0	-0.8823	2.5388
7.5	-0.868	2.5388
8.0	-0.8459	2.5388
8.5	-0.8167	2.5387
9.0	-0.7793	2.5988