Project name: 4c0aff00e99e38

Chain sequence(s)	H: EVPLVESGGGLVKPGGSLRLSCTASGFPFSRSAMSWVRQSPDKRLEWVAEISSGGFFTSYVDTVTGRFTISRDNAKNILYLEMSSLRPGDTAIYYCVRLSPGDFNRSLITGGYWGQGTSVTVSS; 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]                                                (00:00:01)
[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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4c0aff00e99e38/tmp/folded.pdb                 (00:03:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:22)

• Minimal score value: -3.5814
• Maximal score value: 2.7447
• Average score: -0.5873
• Total score value: -135.6762

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	-1.7302
2	V	H	-0.6846
3	P	H	-0.2958
4	L	H	0.0000
5	V	H	1.2182
6	E	H	0.0000
7	S	H	-0.4618
8	G	H	-0.8423
9	G	H	-0.4324
10	G	H	0.2108
11	L	H	1.0590
12	V	H	-0.3492
13	K	H	-1.9526
14	P	H	-1.8971
15	G	H	-1.6419
16	G	H	-1.0948
17	S	H	-1.2491
18	L	H	-0.7859
19	R	H	-2.0253
20	L	H	0.0000
21	S	H	-0.3432
22	C	H	0.0000
23	T	H	0.1169
24	A	H	0.0000
25	S	H	-0.6532
26	G	H	-0.9367
27	F	H	0.0000
28	P	H	-0.9966
29	F	H	0.0000
30	S	H	-1.4964
31	R	H	-1.9337
32	S	H	0.0000
33	A	H	0.0000
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	-1.9442
41	P	H	-2.0368
42	D	H	-3.3659
43	K	H	-3.5814
44	R	H	-3.4231
45	L	H	0.0000
46	E	H	-0.8010
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	0.0000
54	G	H	0.1109
55	G	H	0.9854
56	F	H	2.6569
57	F	H	2.7447
58	T	H	1.3732
59	S	H	0.4826
60	Y	H	-0.1018
61	V	H	-0.4271
62	D	H	-1.7960
63	T	H	-1.0257
64	V	H	0.0000
65	T	H	-0.9131
66	G	H	-0.9361
67	R	H	-0.9740
68	F	H	0.0000
69	T	H	-0.5857
70	I	H	0.0000
71	S	H	-0.1107
72	R	H	-0.5860
73	D	H	-1.2412
74	N	H	-1.6098
75	A	H	-1.2142
76	K	H	-2.0812
77	N	H	-1.5053
78	I	H	-0.5501
79	L	H	0.0000
80	Y	H	-0.5057
81	L	H	0.0000
82	E	H	-1.2756
83	M	H	0.0000
84	S	H	-1.1612
85	S	H	-1.2957
86	L	H	0.0000
87	R	H	-2.6391
88	P	H	-1.6820
89	G	H	-1.2275
90	D	H	0.0000
91	T	H	-0.3838
92	A	H	0.0000
93	I	H	-0.0204
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	V	H	0.0000
98	R	H	0.1584
99	L	H	0.0410
100	S	H	0.0000
101	P	H	-0.8492
102	G	H	-1.0265
103	D	H	-0.4850
104	F	H	-0.1338
105	N	H	-0.9720
106	R	H	-0.7686
107	S	H	-0.3437
108	L	H	0.2347
109	I	H	0.1605
110	T	H	-0.1729
111	G	H	-0.4438
112	G	H	-0.0232
113	Y	H	-0.0573
114	W	H	-0.0032
115	G	H	0.0000
116	Q	H	-1.1187
117	G	H	0.0000
118	T	H	-0.1999
119	S	H	0.0260
120	V	H	0.0000
121	T	H	-0.1045
122	V	H	0.0000
123	S	H	-0.9340
124	S	H	-0.9669
1	D	L	-1.4657
2	I	L	-0.5329
3	L	L	0.7318
4	M	L	0.0000
5	T	L	-0.1519
6	Q	L	0.0000
7	T	L	-0.4797
8	P	L	-0.4820
9	S	L	-0.7097
10	S	L	-1.0176
11	M	L	-0.7999
12	S	L	-1.0653
13	V	L	0.0000
14	S	L	-0.4649
15	L	L	0.0489
16	G	L	-0.7420
17	D	L	-0.9504
18	T	L	-0.7048
19	V	L	0.0000
20	T	L	-0.1248
21	I	L	0.0000
22	T	L	-0.7712
23	C	L	0.0000
24	H	L	-1.2893
25	A	L	0.0000
26	S	L	-1.1051
27	R	L	-2.5190
28	G	L	-2.3585
29	V	L	0.0000
30	R	L	-2.3305
31	S	L	-1.6187
32	Y	L	-0.6381
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	-1.5703
39	K	L	-2.0746
40	P	L	-1.3156
41	G	L	-1.7509
42	K	L	-2.7344
43	S	L	-1.8370
44	F	L	0.0000
45	K	L	-1.9092
46	G	L	-0.9679
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.0598
50	N	L	-0.8001
51	G	L	0.0000
52	T	L	-1.0523
53	N	L	-0.9995
54	L	L	-0.5348
55	E	L	-1.3221
56	D	L	-2.0242
57	G	L	-1.1778
58	I	L	-0.6753
59	S	L	-0.4740
60	S	L	-0.3969
61	R	L	-0.7009
62	F	L	0.0000
63	G	L	-0.7973
64	G	L	-1.1983
65	R	L	-2.4651
66	G	L	-2.1477
67	S	L	-1.8103
68	G	L	-2.0287
69	T	L	-2.2315
70	D	L	-2.5481
71	Y	L	0.0000
72	S	L	0.0000
73	L	L	0.0000
74	T	L	-0.5391
75	I	L	0.0000
76	S	L	-0.7990
77	G	L	-0.9176
78	L	L	0.0000
79	E	L	-1.8013
80	S	L	-1.4067
81	E	L	-2.2616
82	D	L	0.0000
83	F	L	-1.0165
84	G	L	0.0000
85	D	L	0.0000
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	V	L	0.4934
90	Q	L	0.0000
91	Y	L	0.0000
92	A	L	-0.7186
93	Q	L	-0.8109
94	F	L	0.4343
95	P	L	-0.1423
96	Y	L	0.2846
97	T	L	0.2335
98	F	L	0.1222
99	G	L	0.0000
100	G	L	-1.4275
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.6456
104	L	L	0.0000
105	E	L	-1.4835
106	V	L	-0.0467
107	K	L	-1.2532

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	-0.5595	6.2787
4.5	-0.5985	6.2589
5.0	-0.6426	6.2389
5.5	-0.6837	6.2188
6.0	-0.7133	6.1989
6.5	-0.7265	6.1795
7.0	-0.7247	6.1615
7.5	-0.7128	6.1468
8.0	-0.6944	6.1373
8.5	-0.6703	6.1327
9.0	-0.6403	6.131