Project name: 17aec06ec03371a

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
Selected Chain(s)	A
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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:03:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17aec06ec03371a/tmp/folded.pdb                (00:03:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:33)

• Minimal score value: -4.017
• Maximal score value: 3.2329
• Average score: -0.7646
• Total score value: -107.0489

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	M	A	1.1827
2	D	A	-0.0126
3	V	A	1.7219
4	F	A	2.0971
5	M	A	0.9137
6	K	A	-0.9798
7	G	A	-0.4319
8	L	A	-0.0467
9	S	A	-1.3904
10	K	A	-2.5883
11	A	A	-1.5805
12	K	A	-2.2824
13	E	A	-2.3753
14	G	A	-1.1143
15	V	A	0.2861
16	V	A	-0.2006
17	A	A	-1.0490
18	A	A	-1.0588
19	A	A	-1.3939
20	E	A	-2.8531
21	K	A	-2.9899
22	T	A	-2.3289
23	K	A	-3.2197
24	Q	A	-3.1590
25	G	A	-1.9138
26	V	A	-0.4763
27	A	A	-1.4048
28	E	A	-2.4145
29	A	A	-1.4776
30	A	A	-1.1896
31	G	A	-1.9430
32	K	A	-2.9760
33	T	A	-2.2585
34	K	A	-2.2817
35	E	A	-1.6732
36	G	A	0.0664
37	V	A	1.9275
38	L	A	2.4305
39	Y	A	2.3620
40	V	A	2.0008
41	G	A	0.6508
42	S	A	-0.8746
43	K	A	-2.0331
44	T	A	-1.2929
45	K	A	-2.3283
46	E	A	-2.3798
47	G	A	-1.1537
48	V	A	0.8636
49	V	A	1.4739
50	H	A	0.1972
51	G	A	1.2053
52	V	A	2.3657
53	A	A	1.0322
54	T	A	0.4757
55	V	A	0.9769
56	A	A	-0.8281
57	E	A	-2.8161
58	K	A	-3.0024
59	T	A	-2.1036
60	K	A	-3.3572
61	E	A	-3.7035
62	Q	A	-2.7013
63	V	A	-0.5700
64	T	A	-0.9012
65	N	A	-1.0204
66	V	A	1.0127
67	G	A	1.0075
68	G	A	1.0300
69	A	A	1.7623
70	V	A	3.0383
71	V	A	3.2329
72	T	A	2.0923
73	G	A	2.1432
74	V	A	2.9917
75	T	A	1.4662
76	A	A	1.0710
77	V	A	1.5965
78	A	A	0.3987
79	Q	A	-1.1485
80	K	A	-1.6601
81	T	A	-0.5750
82	V	A	0.2441
83	E	A	-1.6663
84	G	A	-0.7717
85	A	A	0.1084
86	G	A	-0.1762
87	S	A	0.2793
88	I	A	1.9087
89	A	A	1.3217
90	A	A	1.0565
91	A	A	1.0421
92	T	A	0.6742
93	G	A	0.9096
94	F	A	1.9909
95	V	A	0.5220
96	K	A	-1.8806
97	K	A	-2.8292
98	D	A	-2.6908
99	Q	A	-2.3273
100	L	A	-0.3933
101	G	A	-1.4223
102	K	A	-3.1897
103	N	A	-3.6194
104	E	A	-4.0170
105	E	A	-3.5441
106	G	A	-2.1333
107	A	A	-1.1497
108	P	A	-1.6047
109	Q	A	-2.3658
110	E	A	-2.1145
111	G	A	-0.4986
112	I	A	1.5525
113	L	A	0.9635
114	E	A	-1.2296
115	D	A	-1.2078
116	M	A	0.3142
117	P	A	0.1053
118	V	A	0.4572
119	D	A	-2.0732
120	P	A	-2.1082
121	D	A	-3.4546
122	N	A	-3.5040
123	E	A	-3.2336
124	A	A	-1.3976
125	Y	A	-0.0505
126	E	A	-1.4780
127	M	A	-0.9198
128	P	A	-1.4532
129	S	A	-1.7627
130	E	A	-2.7165
131	E	A	-2.7189
132	G	A	-1.6636
133	Y	A	-0.4139
134	Q	A	-1.6757
135	D	A	-1.8381
136	Y	A	-0.9245
137	E	A	-2.4311
138	P	A	-1.9873
139	E	A	-2.2844
140	A	A	-1.1372

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.2302	4.336
4.5	-0.3749	4.3054
5.0	-0.5609	4.2793
5.5	-0.7487	4.2746
6.0	-0.8917	4.31
6.5	-0.9536	4.3906
7.0	-0.9289	4.5042
7.5	-0.8414	4.6347
8.0	-0.7199	4.7731
8.5	-0.5797	4.9177
9.0	-0.4251	5.0699