Project name: 6cf8037b5e8adae

Chain sequence(s)	H: EVPLVESGGGLVKPGGSLKLSCTASGFPFSRSAMSWVRQSPDKRLEWVAEISSGGFYTSYVDTVTGRFTISRDNAKNILYLEMSSLRSEDTAIYYCARERGIPYYGSSNAQDYWGQGTSVTVSS; L: DILMTQTPSSMSVSLGDTVTITCHASQGVRSYIGWMQQKPGKSFKGLIYHGTNLEDGISSRFSGRGSGTDYSLTISGLESEDFGDYYCVQYAQFPYTFGGGTKLEVK
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                                          (00:03:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6cf8037b5e8adae/tmp/folded.pdb                (00:03:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:20)

• Minimal score value: -3.511
• Maximal score value: 2.3035
• Average score: -0.6122
• Total score value: -141.4214

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	-1.5211
2	V	H	-0.3501
3	P	H	-0.2089
4	L	H	0.0000
5	V	H	0.7020
6	E	H	0.0000
7	S	H	-0.4988
8	G	H	-1.0179
9	G	H	-0.3724
10	G	H	0.2625
11	L	H	1.0463
12	V	H	-0.2794
13	K	H	-1.8358
14	P	H	-1.7596
15	G	H	-1.4412
16	G	H	-0.9703
17	S	H	-1.0946
18	L	H	-0.9185
19	K	H	-2.0531
20	L	H	0.0000
21	S	H	-0.3551
22	C	H	0.0000
23	T	H	-0.0690
24	A	H	0.0000
25	S	H	-0.4277
26	G	H	-0.4054
27	F	H	-0.5318
28	P	H	-0.8937
29	F	H	0.0000
30	S	H	-1.6538
31	R	H	-2.0728
32	S	H	0.0000
33	A	H	-0.6875
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	-2.1579
41	P	H	-2.1421
42	D	H	-3.2975
43	K	H	-3.5110
44	R	H	-3.4100
45	L	H	0.0000
46	E	H	-0.9665
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	E	H	0.0227
51	I	H	0.0000
52	S	H	0.2721
53	S	H	-0.6439
54	G	H	-0.2798
55	G	H	0.6576
56	F	H	2.3035
57	Y	H	2.0301
58	T	H	0.9487
59	S	H	0.2050
60	Y	H	-0.2368
61	V	H	0.0000
62	D	H	-1.8441
63	T	H	-1.1800
64	V	H	0.0000
65	T	H	-0.9023
66	G	H	-0.8481
67	R	H	-0.9309
68	F	H	0.0000
69	T	H	-0.8291
70	I	H	0.0000
71	S	H	-0.1742
72	R	H	-0.8478
73	D	H	-1.3221
74	N	H	-1.6958
75	A	H	-1.2338
76	K	H	-2.1500
77	N	H	-1.5570
78	I	H	-0.6507
79	L	H	0.0000
80	Y	H	-0.4815
81	L	H	0.0000
82	E	H	-2.0026
83	M	H	0.0000
84	S	H	-1.1692
85	S	H	-1.0545
86	L	H	0.0000
87	R	H	-2.2451
88	S	H	-1.9640
89	E	H	-2.3254
90	D	H	0.0000
91	T	H	-0.6766
92	A	H	0.0000
93	I	H	-0.0365
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.5837
99	E	H	-0.6254
100	R	H	-0.7197
101	G	H	0.1495
102	I	H	0.6707
103	P	H	0.7972
104	Y	H	1.8425
105	Y	H	1.6083
106	G	H	0.2233
107	S	H	0.0014
108	S	H	-0.7003
109	N	H	-1.9296
110	A	H	-1.4268
111	Q	H	-1.6918
112	D	H	-1.5071
113	Y	H	-0.6835
114	W	H	0.0000
115	G	H	0.0000
116	Q	H	-1.3742
117	G	H	0.0000
118	T	H	-0.2708
119	S	H	0.0216
120	V	H	0.0000
121	T	H	-0.1879
122	V	H	0.0000
123	S	H	-1.0016
124	S	H	-0.8852
1	D	L	-1.5572
2	I	L	0.0000
3	L	L	0.7125
4	M	L	0.0000
5	T	L	-0.1699
6	Q	L	0.0000
7	T	L	-0.3652
8	P	L	-0.4200
9	S	L	-0.6372
10	S	L	-0.8817
11	M	L	-0.6240
12	S	L	-0.8499
13	V	L	-0.3104
14	S	L	-0.1616
15	L	L	0.4150
16	G	L	-0.5535
17	D	L	-0.7901
18	T	L	-0.4719
19	V	L	0.0000
20	T	L	-0.1164
21	I	L	0.0000
22	T	L	-0.7927
23	C	L	0.0000
24	H	L	-1.2629
25	A	L	0.0000
26	S	L	-0.8872
27	Q	L	-1.9687
28	G	L	-2.0720
29	V	L	0.0000
30	R	L	-2.4323
31	S	L	-1.5751
32	Y	L	-0.7741
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	-1.5193
39	K	L	-1.9311
40	P	L	-1.2920
41	G	L	-1.7219
42	K	L	-2.7024
43	S	L	-1.8012
44	F	L	0.0000
45	K	L	-2.1364
46	G	L	-1.2174
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	H	L	-0.8906
51	G	L	0.0000
52	T	L	-1.2369
53	N	L	-1.3945
54	L	L	-0.6302
55	E	L	0.0000
56	D	L	-2.0987
57	G	L	-1.0915
58	I	L	-0.7063
59	S	L	-0.4899
60	S	L	-0.4015
61	R	L	-0.7291
62	F	L	0.0000
63	S	L	-0.8545
64	G	L	-1.3192
65	R	L	-2.5342
66	G	L	-2.1983
67	S	L	-1.9261
68	G	L	-1.9045
69	T	L	-2.0547
70	D	L	-2.5279
71	Y	L	0.0000
72	S	L	-1.2458
73	L	L	0.0000
74	T	L	-0.5148
75	I	L	0.0000
76	S	L	-0.7252
77	G	L	-0.8366
78	L	L	0.0000
79	E	L	-1.7038
80	S	L	-1.3330
81	E	L	-2.2217
82	D	L	0.0000
83	F	L	-0.8441
84	G	L	0.0000
85	D	L	-1.0971
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	V	L	0.0000
90	Q	L	0.0000
91	Y	L	0.0000
92	A	L	-0.8358
93	Q	L	-1.0930
94	F	L	0.0287
95	P	L	-0.4904
96	Y	L	-0.0113
97	T	L	-0.0026
98	F	L	-0.0253
99	G	L	0.0000
100	G	L	-1.3554
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.2194
104	L	L	0.0000
105	E	L	-1.2992
106	V	L	0.2595
107	K	L	-0.9904

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	-0.6425	4.7566
4.5	-0.6855	4.7566
5.0	-0.7361	4.7566
5.5	-0.7841	4.7566
6.0	-0.8194	4.7566
6.5	-0.8357	4.7566
7.0	-0.834	4.7566
7.5	-0.8196	4.7565
8.0	-0.7971	4.7563
8.5	-0.7684	4.7557
9.0	-0.7339	4.7536