Project name: dbe45a58557b580

Chain sequence(s)	A: MALWMRLLPLLALLALWGPDPAAAFVNQHLCGSHLVEALYLVCGERGFFYTPKTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dbe45a58557b580/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)

• Minimal score value: -4.0508
• Maximal score value: 3.4481
• Average score: 0.3201
• Total score value: 35.2153

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	1.7965
2	A	A	1.6203
3	L	A	2.3538
4	W	A	2.4620
5	M	A	1.8070
6	R	A	0.2861
7	L	A	1.4928
8	L	A	1.9339
9	P	A	1.1811
10	L	A	1.9706
11	L	A	2.5044
12	A	A	2.4503
13	L	A	3.2783
14	L	A	3.4481
15	A	A	2.0797
16	L	A	2.7197
17	W	A	2.4911
18	G	A	1.0897
19	P	A	-0.4719
20	D	A	-1.5157
21	P	A	-0.9929
22	A	A	-0.1391
23	A	A	0.5334
24	A	A	0.9970
25	F	A	2.3515
26	V	A	1.5347
27	N	A	-0.5047
28	Q	A	-1.1482
29	H	A	-0.7249
30	L	A	1.0966
31	C	A	1.2565
32	G	A	0.6257
33	S	A	0.1529
34	H	A	0.0227
35	L	A	1.7478
36	V	A	1.9002
37	E	A	0.3838
38	A	A	1.5663
39	L	A	2.4853
40	Y	A	2.8806
41	L	A	2.7751
42	V	A	2.4569
43	C	A	1.5459
44	G	A	0.0857
45	E	A	-2.1347
46	R	A	-2.1034
47	G	A	-0.2518
48	F	A	2.4517
49	F	A	3.1506
50	Y	A	2.4153
51	T	A	0.7604
52	P	A	-0.7740
53	K	A	-2.1583
54	T	A	-2.5321
55	R	A	-3.6636
56	R	A	-3.9937
57	E	A	-4.0508
58	A	A	-2.6920
59	E	A	-3.0590
60	D	A	-2.1554
61	L	A	0.0371
62	Q	A	-0.0893
63	V	A	0.7635
64	G	A	-0.1702
65	Q	A	-0.5560
66	V	A	0.5121
67	E	A	-0.5393
68	L	A	0.6006
69	G	A	-0.4749
70	G	A	-0.6890
71	G	A	-1.0199
72	P	A	-0.8791
73	G	A	-0.8475
74	A	A	-0.4933
75	G	A	-0.4433
76	S	A	-0.0920
77	L	A	0.6935
78	Q	A	-0.3489
79	P	A	0.3051
80	L	A	1.2773
81	A	A	0.5688
82	L	A	1.1519
83	E	A	-0.9374
84	G	A	-1.1025
85	S	A	-0.8045
86	L	A	-0.4436
87	Q	A	-2.1174
88	K	A	-2.6498
89	R	A	-2.3498
90	G	A	-0.9125
91	I	A	1.1327
92	V	A	1.3401
93	E	A	-1.0201
94	Q	A	-0.3101
95	C	A	1.1968
96	C	A	1.1789
97	T	A	0.2461
98	S	A	0.8051
99	I	A	2.4991
100	C	A	1.9405
101	S	A	1.5681
102	L	A	1.5000
103	Y	A	0.9314
104	Q	A	-0.4011
105	L	A	0.3674
106	E	A	-1.1800
107	N	A	-1.2002
108	Y	A	0.5145
109	C	A	0.1127
110	N	A	-1.0321

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	1.3903	6.7287
4.5	1.3213	6.7287
5.0	1.2266	6.7287
5.5	1.1241	6.7287
6.0	1.0333	6.7287
6.5	0.9664	6.7287
7.0	0.9268	6.7287
7.5	0.909	6.7286
8.0	0.9037	6.7284
8.5	0.9051	6.7277
9.0	0.912	6.7254