Project name: AARAARGR

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKRAARAARGRFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
Selected Chain(s)	A
Distance of aggregation	5 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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9fd253128321d03/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:39)

• Minimal score value: -2.4412
• Maximal score value: 2.33
• Average score: -0.158
• Total score value: -22.4429

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	-0.2799
2	R	A	-0.0941
3	F	A	0.8618
4	P	A	-0.1277
5	S	A	0.1218
6	I	A	2.3300
7	F	A	2.2996
8	T	A	0.2713
9	A	A	0.2411
10	V	A	1.5770
11	L	A	2.1303
12	F	A	2.2229
13	A	A	0.3827
14	A	A	0.0000
15	S	A	-0.0716
16	S	A	-0.0956
17	A	A	0.0138
18	L	A	0.0000
19	A	A	0.0000
20	A	A	-0.0305
21	P	A	0.0577
22	V	A	1.5473
23	N	A	-0.6795
24	T	A	-0.2424
25	T	A	-0.0329
26	T	A	-0.3993
27	E	A	-2.1380
28	D	A	-2.3738
29	E	A	-1.7398
30	T	A	-0.2603
31	A	A	-0.0310
32	Q	A	0.1199
33	I	A	1.9579
34	P	A	0.3052
35	A	A	-0.2868
36	E	A	-1.8025
37	A	A	0.0517
38	V	A	2.1400
39	I	A	2.2486
40	G	A	0.1184
41	Y	A	1.1927
42	S	A	-0.3015
43	D	A	-1.7577
44	L	A	-0.2606
45	E	A	-1.8912
46	G	A	-0.9858
47	D	A	-0.9834
48	F	A	0.5467
49	D	A	-0.1120
50	V	A	0.4622
51	A	A	0.0000
52	V	A	0.4770
53	L	A	0.3361
54	P	A	0.3479
55	F	A	1.8564
56	S	A	-0.2601
57	N	A	-1.3521
58	S	A	-0.4583
59	T	A	-0.3454
60	N	A	-1.5233
61	N	A	-1.5969
62	G	A	-0.3013
63	L	A	1.6166
64	L	A	1.4873
65	F	A	2.1714
66	I	A	0.6481
67	N	A	-0.5537
68	T	A	0.0000
69	T	A	-0.0136
70	I	A	0.0000
71	A	A	0.0025
72	S	A	0.1225
73	I	A	0.8241
74	A	A	0.0000
75	A	A	-0.2184
76	K	A	-1.7360
77	E	A	-0.8719
78	E	A	-1.9265
79	G	A	-0.3734
80	V	A	1.6815
81	S	A	0.2643
82	L	A	0.0842
83	E	A	-2.0446
84	K	A	-2.0803
85	R	A	-0.5263
86	A	A	-0.0445
87	A	A	0.0000
88	R	A	-0.7295
89	A	A	0.0000
90	A	A	0.0000
91	R	A	-1.8694
92	G	A	-0.8166
93	R	A	-0.2800
94	F	A	0.0000
95	V	A	0.1059
96	N	A	-1.2831
97	Q	A	-0.2955
99	L	A	0.3311
101	G	A	-0.7313
102	S	A	-0.2963
104	L	A	0.0000
105	V	A	0.0546
106	E	A	-1.5824
107	A	A	0.0000
108	L	A	0.0000
109	Y	A	1.3138
110	L	A	0.6118
111	V	A	0.2789
113	G	A	-0.6139
114	E	A	-2.0096
115	R	A	-1.0126
116	G	A	-0.5064
117	F	A	0.2366
118	F	A	1.4453
119	Y	A	0.5365
120	T	A	-0.2772
121	D	A	-2.0766
122	K	A	-2.0041
123	T	A	-0.3816
124	R	A	-0.6385
125	D	A	-1.8385
126	A	A	-0.5988
127	D	A	-2.1213
128	D	A	-2.4412
129	R	A	-2.1618
130	G	A	-0.3755
131	I	A	0.3900
132	V	A	1.5378
133	E	A	-1.2563
134	Q	A	-1.1926
137	T	A	-0.1066
138	S	A	0.1329
139	I	A	1.9231
141	S	A	-0.1264
142	L	A	0.0000
143	Y	A	1.0056
144	Q	A	-0.9691
145	L	A	0.0000
146	E	A	-1.1116
147	N	A	-1.3782
148	Y	A	0.0700
150	N	A	-1.2503

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	0.1993	4.7515
4.5	0.1511	4.7515
5.0	0.0922	4.7515
5.5	0.0304	4.7515
6.0	-0.0261	4.7515
6.5	-0.0704	4.7515
7.0	-0.1007	4.7515
7.5	-0.1207	4.7515
8.0	-0.1344	4.7515
8.5	-0.1426	4.7515
9.0	-0.144	4.7515