Project name: 459cc00e692764e

Chain sequence(s)	A: MASNTTFLFSTVTLLIILLNTTVSGRDLPAESSTNIAARLQSGGLMECWNALYELKSCTNEIVLFFLNGETKLGVSCCESVDIITTNCWPAMLTSLGFTPEEANVLRGFCQNPNSGDSSPAPSPKIV
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/459cc00e692764e/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.4559
• Maximal score value: 4.5059
• Average score: 0.0737
• Total score value: 9.3553

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	0.6940
2	A	A	0.2994
3	S	A	0.1120
4	N	A	0.0616
5	T	A	0.9465
6	T	A	1.4687
7	F	A	2.6882
8	L	A	3.0428
9	F	A	3.5806
10	S	A	2.7331
11	T	A	3.2092
12	V	A	4.2312
13	T	A	3.8055
14	L	A	4.1378
15	L	A	4.5059
16	I	A	4.3273
17	I	A	4.2258
18	L	A	4.2778
19	L	A	3.4476
20	N	A	1.5137
21	T	A	1.6548
22	T	A	1.0358
23	V	A	1.4434
24	S	A	-0.2353
25	G	A	-0.9097
26	R	A	-2.1978
27	D	A	-2.1855
28	L	A	-0.5269
29	P	A	-0.9128
30	A	A	-1.0607
31	E	A	-1.8793
32	S	A	-1.1306
33	S	A	-0.8479
34	T	A	-1.2490
35	N	A	-1.7513
36	I	A	-0.3148
37	A	A	-0.5513
38	A	A	-0.9825
39	R	A	-1.1553
40	L	A	-0.4448
41	Q	A	-1.3742
42	S	A	-1.2942
43	G	A	-1.3309
44	G	A	-1.4142
45	L	A	-0.8608
46	M	A	-0.8946
47	E	A	-1.9170
48	C	A	0.0000
49	W	A	0.0372
50	N	A	-1.2050
51	A	A	0.0000
52	L	A	0.3401
53	Y	A	0.0400
54	E	A	-1.0678
55	L	A	-0.6449
56	K	A	-1.7401
57	S	A	-1.2185
58	C	A	0.0000
59	T	A	-0.8663
60	N	A	-0.9789
61	E	A	-0.2624
62	I	A	1.1443
63	V	A	2.2772
64	L	A	1.3972
65	F	A	1.3553
66	F	A	2.9218
67	L	A	2.2910
68	N	A	-0.1105
69	G	A	-0.5303
70	E	A	-1.9887
71	T	A	-1.0399
72	K	A	-1.6606
73	L	A	-0.2145
74	G	A	0.0747
75	V	A	1.1874
76	S	A	-0.0308
77	C	A	0.0000
78	C	A	-0.0814
79	E	A	-1.5034
80	S	A	0.0000
81	V	A	-0.1787
82	D	A	-1.8575
83	I	A	-1.0816
84	I	A	-0.3152
85	T	A	-0.6539
86	T	A	-0.9063
87	N	A	-1.4615
88	C	A	0.0000
89	W	A	0.0193
90	P	A	-0.4697
91	A	A	0.1143
92	M	A	0.9297
93	L	A	0.0000
94	T	A	0.5435
95	S	A	0.8815
96	L	A	1.8026
97	G	A	0.5567
98	F	A	0.5715
99	T	A	-0.5295
100	P	A	-1.2121
101	E	A	-2.2240
102	E	A	-1.7384
103	A	A	0.0000
104	N	A	-0.8972
105	V	A	0.7982
106	L	A	0.6142
107	R	A	-0.4012
108	G	A	0.0143
109	F	A	1.2078
110	C	A	0.1847
111	Q	A	-1.3385
112	N	A	-1.5818
113	P	A	-1.0392
114	N	A	-2.0097
115	S	A	-1.9341
116	G	A	-1.8710
117	D	A	-2.4559
118	S	A	-1.3981
119	S	A	-0.7871
120	P	A	-0.7234
121	A	A	0.1182
122	P	A	-0.5477
123	S	A	-0.6531
124	P	A	-0.4382
125	K	A	-0.4094
126	I	A	1.9375
127	V	A	2.2318

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	1.1428	6.5071
4.5	1.0619	6.5071
5.0	0.9596	6.5071
5.5	0.8532	6.5071
6.0	0.7599	6.5071
6.5	0.695	6.5071
7.0	0.6629	6.5071
7.5	0.6542	6.5071
8.0	0.6577	6.5071
8.5	0.6687	6.5071
9.0	0.6872	6.5071