Project name: 8d926e62eab79cf

Chain sequence(s)	A: MCFTAGTMVMMKLSALLIAYFLVICQMYSSHAAPTRTGLESMTDQVTLTDYEARRLLNAIVKEFVQMTSEELEQQANEGNSLDRPMSKRCSNLSTCVLGKLSQELHKLQTYPRTNTGSGTPGKKRSLPESNRYASYGDSYDGI
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8d926e62eab79cf/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)

• Minimal score value: -3.9723
• Maximal score value: 5.2832
• Average score: -0.232
• Total score value: -33.1743

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	1.9749
2	C	A	2.0887
3	F	A	2.5628
4	T	A	1.5444
5	A	A	1.3722
6	G	A	1.2773
7	T	A	1.4760
8	M	A	1.6098
9	V	A	1.6480
10	M	A	2.0146
11	M	A	1.7358
12	K	A	0.7589
13	L	A	2.0108
14	S	A	1.9100
15	A	A	1.9494
16	L	A	2.7125
17	L	A	3.5931
18	I	A	4.3230
19	A	A	4.0471
20	Y	A	4.7126
21	F	A	5.2832
22	L	A	4.9199
23	V	A	4.5208
24	I	A	3.7333
25	C	A	2.9437
26	Q	A	1.2664
27	M	A	1.5653
28	Y	A	1.5722
29	S	A	0.2434
30	S	A	-0.3562
31	H	A	-0.7533
32	A	A	-0.2814
33	A	A	-0.6238
34	P	A	-0.9421
35	T	A	-1.2183
36	R	A	-1.9080
37	T	A	-1.0956
38	G	A	-0.7699
39	L	A	0.3701
40	E	A	-1.3871
41	S	A	-0.9299
42	M	A	-0.0685
43	T	A	-0.6801
44	D	A	-1.8204
45	Q	A	-0.9017
46	V	A	0.4918
47	T	A	0.1731
48	L	A	0.8802
49	T	A	-0.2414
50	D	A	-0.5279
51	Y	A	-0.1421
52	E	A	-1.8781
53	A	A	-1.1277
54	R	A	-2.3581
55	R	A	-2.0934
56	L	A	0.1775
57	L	A	0.2642
58	N	A	-1.0911
59	A	A	-0.1172
60	I	A	0.9886
61	V	A	1.8132
62	K	A	-0.4443
63	E	A	-0.5767
64	F	A	2.0251
65	V	A	1.4831
66	Q	A	-0.6738
67	M	A	0.3157
68	T	A	-0.1760
69	S	A	-1.0916
70	E	A	-2.8630
71	E	A	-2.8662
72	L	A	-1.5057
73	E	A	-3.6178
74	Q	A	-3.9723
75	Q	A	-3.4600
76	A	A	-2.7534
77	N	A	-3.5281
78	E	A	-3.7132
79	G	A	-2.4954
80	N	A	-2.1852
81	S	A	-1.5300
82	L	A	-0.4461
83	D	A	-2.0718
84	R	A	-2.2518
85	P	A	-1.3024
86	M	A	-0.5327
87	S	A	-1.3463
88	K	A	-2.3296
89	R	A	-2.3926
90	C	A	-0.7143
91	S	A	-0.8825
92	N	A	-0.7001
93	L	A	1.4794
94	S	A	1.0080
95	T	A	0.7909
96	C	A	1.2317
97	V	A	1.5070
98	L	A	1.6328
99	G	A	0.0970
100	K	A	-0.8715
101	L	A	0.1534
102	S	A	-0.3506
103	Q	A	-1.8580
104	E	A	-1.3611
105	L	A	-0.0546
106	H	A	-1.4537
107	K	A	-1.2176
108	L	A	0.3424
109	Q	A	-0.9423
110	T	A	-0.3698
111	Y	A	0.3517
112	P	A	-0.8666
113	R	A	-1.9706
114	T	A	-1.6085
115	N	A	-2.1417
116	T	A	-1.3421
117	G	A	-1.1195
118	S	A	-0.8908
119	G	A	-1.0133
120	T	A	-1.1496
121	P	A	-1.2857
122	G	A	-2.0906
123	K	A	-3.3777
124	K	A	-3.4322
125	R	A	-2.9060
126	S	A	-1.4123
127	L	A	0.1225
128	P	A	-0.9685
129	E	A	-2.3214
130	S	A	-1.9827
131	N	A	-2.5274
132	R	A	-2.1483
133	Y	A	0.2462
134	A	A	0.3361
135	S	A	0.5596
136	Y	A	0.7954
137	G	A	-0.8667
138	D	A	-1.5899
139	S	A	-1.0609
140	Y	A	-0.2580
141	D	A	-0.9351
142	G	A	-0.1108
143	I	A	1.4112

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	0.1388	8.641
4.5	0.0601	8.641
5.0	-0.0443	8.641
5.5	-0.1526	8.641
6.0	-0.242	8.641
6.5	-0.2956	8.641
7.0	-0.3084	8.641
7.5	-0.2899	8.6409
8.0	-0.2542	8.6405
8.5	-0.2089	8.6395
9.0	-0.1562	8.6361