Project name: a03e4b9979be70c

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGFSGSRFVLSWVRQTPEKRLEWVATIDNDDIDTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARGLGGTYYNLFFDGWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCRGSGSISDYYNWYQEKPGQCPKLLIYLRGSNYDGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGQYKGFDFTFGGGTKLEIK
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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a03e4b9979be70c/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:40)

• Minimal score value: -3.1794
• Maximal score value: 1.4063
• Average score: -0.6653
• Total score value: -152.362

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	-1.4840
2	I	L	-0.1957
3	V	L	0.7895
4	M	L	0.0000
5	T	L	-0.8405
6	Q	L	-1.2923
7	S	L	-1.1173
8	H	L	-1.2686
9	K	L	-1.5489
10	F	L	0.2231
11	M	L	-0.0625
12	S	L	-0.4020
13	T	L	0.0000
14	S	L	-0.7769
15	V	L	-0.0148
16	G	L	-1.1605
17	D	L	-2.0296
18	R	L	-2.6445
19	V	L	0.0000
20	S	L	-0.6424
21	I	L	0.0000
22	T	L	-0.8872
23	C	L	0.0000
24	R	L	-2.0529
25	G	L	0.0000
26	S	L	-0.4963
27	G	L	-0.7086
28	S	L	-0.8915
29	I	L	-0.7070
30	S	L	-0.9717
31	D	L	-1.7760
32	Y	L	-0.2214
33	Y	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	-1.4152
40	P	L	-0.9726
41	G	L	-1.2160
42	Q	L	-1.6775
43	C	L	-0.8277
44	P	L	0.0000
45	K	L	-1.1937
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.4040
50	L	L	0.3700
51	R	L	-0.6724
52	G	L	-0.3771
53	S	L	-0.4370
54	N	L	-1.2249
55	Y	L	-1.1820
56	D	L	-2.0127
57	G	L	-1.5300
58	V	L	-1.3112
59	P	L	-1.4067
60	D	L	-2.2013
61	R	L	-1.8685
62	L	L	0.0000
63	T	L	-0.8250
64	G	L	-0.4503
65	S	L	-0.6916
66	G	L	-1.1864
67	S	L	-1.2970
68	G	L	-1.3506
69	T	L	-1.5706
70	D	L	-1.7676
71	F	L	0.0000
72	T	L	-0.7367
73	L	L	0.0000
74	T	L	-0.7243
75	I	L	0.0000
76	S	L	-2.1502
77	N	L	-2.4613
78	V	L	0.0000
79	E	L	-1.4592
80	S	L	-1.2194
81	E	L	-1.8730
82	D	L	0.0000
83	L	L	-0.7888
84	A	L	0.0000
85	D	L	-0.7781
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	G	L	0.0000
90	Q	L	0.0000
91	Y	L	0.0000
92	K	L	-1.0639
93	G	L	-0.6274
94	F	L	0.1027
95	D	L	-1.2415
96	F	L	0.0000
97	T	L	-0.2513
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.8361
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.8798
104	L	L	0.0000
105	E	L	-0.7333
106	I	L	-0.9466
107	K	L	-1.4992
1	E	H	-2.1308
2	V	H	-1.3639
3	Q	H	-1.2335
4	L	H	0.0000
5	V	H	1.4063
6	E	H	0.0000
7	S	H	-0.1464
8	G	H	-0.6373
9	G	H	-0.3044
10	G	H	0.3253
11	L	H	1.0484
12	V	H	-0.3112
13	K	H	-1.8346
14	P	H	-1.7909
15	G	H	-1.4632
16	G	H	-1.0085
17	S	H	-1.1264
18	L	H	-0.7339
19	K	H	-1.4690
20	V	H	0.0000
21	S	H	-0.2480
22	C	H	0.0000
23	A	H	-0.0249
24	A	H	0.0000
25	S	H	-1.0135
26	G	H	-1.3311
27	F	H	-0.9134
28	S	H	-0.9449
29	G	H	0.0000
30	S	H	-1.9791
31	R	H	-2.3208
32	F	H	-0.9707
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	0.0000
41	P	H	-2.0019
42	E	H	-3.0861
43	K	H	-3.1219
44	R	H	-3.1794
45	L	H	0.0000
46	E	H	-0.9400
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	-1.2071
53	N	H	-1.9864
54	D	H	-2.3833
55	D	H	-1.3814
56	I	H	0.3332
57	D	H	-0.8385
58	T	H	-0.1708
59	Y	H	-0.4998
60	Y	H	-0.9326
61	P	H	-1.5417
62	D	H	-2.5507
63	S	H	-1.6260
64	V	H	0.0000
65	K	H	-2.6320
66	G	H	-1.7080
67	R	H	-1.4663
68	F	H	0.0000
69	T	H	-0.9255
70	I	H	0.0000
71	S	H	-0.5478
72	R	H	-1.2751
73	D	H	-1.4911
74	N	H	-2.1879
75	A	H	-1.3240
76	K	H	-2.1831
77	N	H	-1.5588
78	T	H	-0.8362
79	L	H	0.0000
80	Y	H	-0.4883
81	L	H	0.0000
82	Q	H	-1.5379
83	M	H	0.0000
84	S	H	-1.0664
85	S	H	-1.0913
86	L	H	0.0000
87	R	H	-2.4407
88	S	H	-2.0432
89	E	H	-2.3777
90	D	H	0.0000
91	T	H	-0.7395
92	A	H	0.0000
93	M	H	0.0810
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	L	H	0.4030
101	G	H	0.2580
102	G	H	0.1775
103	T	H	0.0895
104	Y	H	0.8321
105	Y	H	0.8546
106	N	H	0.0000
107	L	H	0.6996
108	F	H	0.0000
109	F	H	0.0000
110	D	H	-0.4746
111	G	H	0.0000
112	W	H	0.0000
113	G	H	0.0000
114	A	H	0.0605
115	G	H	0.2037
116	T	H	0.0558
117	T	H	0.0927
118	V	H	0.0000
119	T	H	-0.1730
120	V	H	0.0000
121	S	H	-0.8724
122	S	H	-0.8549

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	-0.6443	2.8262
4.5	-0.6999	2.5241
5.0	-0.7638	2.17
5.5	-0.8253	1.7922
6.0	-0.8749	1.438
6.5	-0.9078	1.4277
7.0	-0.9252	1.4318
7.5	-0.9316	1.4969
8.0	-0.93	1.6042
8.5	-0.9196	1.8047
9.0	-0.8985	2.1077