Project name: d742bb35bdb0814

Chain sequence(s)	H: EVPLVESGGGLVKPGGSLRLSCTASGFPFSRSAMSWVRQSPDKRLEWVAEISSGGFFTSYVDTVTGRFTISRDNAKNILYLEMSSLRPGDTAIYYCARERGIHYYGSSEIQDYWGQGTSVTVSS; L: DILMTQTPSSMSVSLGDTVTITCHASRGVRSYIGWMQQKPGKSFKGLIYNGTNLEDGISSRFGGRGSGTDYSLTISGLESEDFGDYYCVQYAQFPYTFGGGTKLEVK
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d742bb35bdb0814/tmp/folded.pdb                (00:02:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:58)

• Minimal score value: -3.6744
• Maximal score value: 2.1772
• Average score: -0.6355
• Total score value: -146.7934

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	E	H	-1.2899
2	V	H	0.2277
3	P	H	0.1305
4	L	H	0.0000
5	V	H	0.8356
6	E	H	0.0000
7	S	H	-0.5051
8	G	H	-0.7527
9	G	H	-0.3843
10	G	H	0.2942
11	L	H	1.0598
12	V	H	-0.3552
13	K	H	-1.9359
14	P	H	-1.9090
15	G	H	-1.6350
16	G	H	-1.1493
17	S	H	-1.3841
18	L	H	-0.9394
19	R	H	-2.1504
20	L	H	0.0000
21	S	H	-0.4957
22	C	H	0.0000
23	T	H	-0.0383
24	A	H	0.0000
25	S	H	-0.5744
26	G	H	-0.6183
27	F	H	-0.5216
28	P	H	-0.9953
29	F	H	0.0000
30	S	H	-1.6252
31	R	H	-2.1729
32	S	H	0.0000
33	A	H	-0.7919
34	M	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	S	H	-1.9854
41	P	H	-2.0354
42	D	H	-3.3695
43	K	H	-3.6744
44	R	H	-3.5008
45	L	H	0.0000
46	E	H	-1.0605
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	E	H	0.0000
51	I	H	0.0000
52	S	H	0.0000
53	S	H	-0.6966
54	G	H	-0.2730
55	G	H	0.6211
56	F	H	2.1772
57	F	H	1.7895
58	T	H	0.9002
59	S	H	0.1932
60	Y	H	-0.2309
61	V	H	0.0000
62	D	H	-2.0289
63	T	H	-1.0273
64	V	H	0.0000
65	T	H	-0.8977
66	G	H	-0.8514
67	R	H	-0.9663
68	F	H	0.0000
69	T	H	-0.8810
70	I	H	0.0000
71	S	H	-0.2467
72	R	H	-0.8374
73	D	H	-1.2792
74	N	H	-1.6944
75	A	H	-1.2129
76	K	H	-2.0891
77	N	H	-1.4495
78	I	H	-0.5997
79	L	H	0.0000
80	Y	H	-0.6851
81	L	H	0.0000
82	E	H	-2.1704
83	M	H	0.0000
84	S	H	-1.3177
85	S	H	-1.2607
86	L	H	0.0000
87	R	H	-2.5320
88	P	H	-1.7065
89	G	H	-1.2497
90	D	H	0.0000
91	T	H	-0.3849
92	A	H	0.0000
93	I	H	0.0307
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	E	H	-0.8937
100	R	H	-1.4633
101	G	H	-0.6868
102	I	H	0.0000
103	H	H	0.1656
104	Y	H	1.1001
105	Y	H	1.1215
106	G	H	-0.1722
107	S	H	-0.3889
108	S	H	-1.0919
109	E	H	-2.1849
110	I	H	0.0000
111	Q	H	-1.3753
112	D	H	-0.7647
113	Y	H	0.3456
114	W	H	0.0000
115	G	H	0.0000
116	Q	H	-0.7429
117	G	H	-0.3918
118	T	H	-0.1967
119	S	H	-0.0482
120	V	H	0.0000
121	T	H	-0.1025
122	V	H	0.0000
123	S	H	-0.7108
124	S	H	-0.9947
1	D	L	-1.8600
2	I	L	0.0000
3	L	L	0.6148
4	M	L	0.0000
5	T	L	-0.1622
6	Q	L	0.0000
7	T	L	-0.3835
8	P	L	-0.5157
9	S	L	-0.7657
10	S	L	-0.9748
11	M	L	-0.6501
12	S	L	-0.8319
13	V	L	-0.3758
14	S	L	-0.4164
15	L	L	-0.1229
16	G	L	-0.8319
17	D	L	-1.0255
18	T	L	-0.5976
19	V	L	0.0000
20	T	L	-0.1400
21	I	L	0.0000
22	T	L	-0.7856
23	C	L	0.0000
24	H	L	-1.3416
25	A	L	0.0000
26	S	L	-1.1557
27	R	L	-2.5957
28	G	L	-2.5409
29	V	L	0.0000
30	R	L	-2.4862
31	S	L	-1.6304
32	Y	L	0.0000
33	I	L	0.0000
34	G	L	0.0000
35	W	L	0.0000
36	M	L	0.0000
37	Q	L	0.0000
38	Q	L	-1.4810
39	K	L	-1.9665
40	P	L	-1.3209
41	G	L	-1.6519
42	K	L	-2.5146
43	S	L	-1.4684
44	F	L	0.0000
45	K	L	-1.3710
46	G	L	-0.7389
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.3781
50	N	L	-0.6917
51	G	L	0.0000
52	T	L	-0.9795
53	N	L	-1.0615
54	L	L	-0.4489
55	E	L	-1.5607
56	D	L	-2.0619
57	G	L	-1.2637
58	I	L	-0.7820
59	S	L	-0.5630
60	S	L	-0.4219
61	R	L	-0.8184
62	F	L	0.0000
63	G	L	-0.7660
64	G	L	-1.1558
65	R	L	-2.4234
66	G	L	-2.1533
67	S	L	-1.9022
68	G	L	-2.0471
69	T	L	-2.2256
70	D	L	-2.5092
71	Y	L	0.0000
72	S	L	-1.2014
73	L	L	0.0000
74	T	L	-0.5365
75	I	L	0.0000
76	S	L	-0.8417
77	G	L	-0.9846
78	L	L	0.0000
79	E	L	-1.9081
80	S	L	-1.4669
81	E	L	-2.3149
82	D	L	0.0000
83	F	L	0.0000
84	G	L	0.0000
85	D	L	-1.3939
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	V	L	0.3540
90	Q	L	0.0000
91	Y	L	0.0000
92	A	L	-1.0306
93	Q	L	-1.3684
94	F	L	-0.2267
95	P	L	-0.6808
96	Y	L	0.0000
97	T	L	-0.0715
98	F	L	0.0155
99	G	L	0.0000
100	G	L	-1.4245
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.6936
104	L	L	0.0000
105	E	L	-1.1327
106	V	L	0.1103
107	K	L	-1.0583

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	-0.6246	5.2009
4.5	-0.6658	5.2009
5.0	-0.7147	5.2009
5.5	-0.7614	5.2009
6.0	-0.7965	5.2009
6.5	-0.8152	5.2009
7.0	-0.8183	5.2009
7.5	-0.8103	5.2009
8.0	-0.7952	5.2009
8.5	-0.774	5.2009
9.0	-0.7459	5.2009