Project name: EEAEAPR

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREEAEAEAEPRFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
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                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4a9f4c89897d788/tmp/folded.pdb                (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)

• Minimal score value: -2.4621
• Maximal score value: 2.2226
• Average score: -0.3038
• Total score value: -43.7489

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	0.6793
2	R	A	-0.0176
3	F	A	0.5166
4	P	A	0.0180
5	S	A	-0.1355
6	I	A	0.4636
7	F	A	0.0000
8	T	A	-0.0355
9	A	A	0.3332
10	V	A	2.0500
11	L	A	2.2066
12	F	A	2.2226
13	A	A	0.3840
14	A	A	0.0279
15	S	A	-0.2026
16	S	A	0.0000
17	A	A	0.0531
18	L	A	0.2180
19	A	A	0.1022
20	A	A	0.0365
21	P	A	-0.0336
22	V	A	0.0584
23	N	A	-1.2091
24	T	A	-0.2373
25	T	A	-0.0285
26	T	A	-0.3961
27	E	A	-1.8697
28	D	A	-0.8612
29	E	A	-1.8593
30	T	A	0.0000
31	A	A	-0.1894
32	Q	A	-0.9152
33	I	A	1.3281
34	P	A	0.0193
35	A	A	-0.3587
36	E	A	-1.8079
37	A	A	-0.2108
38	V	A	0.3362
39	I	A	0.0000
40	G	A	0.0000
41	Y	A	0.6357
42	S	A	-0.2261
43	D	A	-1.7194
44	L	A	-0.2149
45	E	A	-1.8288
46	G	A	-1.1106
47	D	A	-1.5166
48	F	A	1.3140
49	D	A	-1.3360
50	V	A	-0.1451
51	A	A	0.0000
52	V	A	0.4935
53	L	A	0.0000
54	P	A	0.0125
55	F	A	0.0000
56	S	A	-0.1503
57	N	A	-0.2869
58	S	A	-0.2546
59	T	A	0.0130
60	N	A	0.0000
61	N	A	0.0000
62	G	A	-0.0633
63	L	A	0.4116
64	L	A	0.6403
65	F	A	2.0527
66	I	A	0.5837
67	N	A	-0.1621
68	T	A	-0.0709
69	T	A	0.2123
70	I	A	1.6827
71	A	A	0.0000
72	S	A	0.1193
73	I	A	2.0044
74	A	A	0.3678
75	A	A	0.0000
76	K	A	-2.0392
77	E	A	-2.4471
78	E	A	-2.2216
79	G	A	-0.5618
80	V	A	1.2375
81	S	A	0.0897
82	L	A	0.0000
83	E	A	-1.8546
84	K	A	-0.8684
85	R	A	-2.2062
86	E	A	-2.4621
87	E	A	-2.1280
88	A	A	0.0000
89	E	A	-1.8095
90	A	A	-0.5939
91	E	A	-1.8047
92	A	A	-0.6272
93	E	A	-1.8612
94	P	A	-0.9083
95	R	A	-1.8098
96	F	A	0.1671
97	V	A	0.4932
98	N	A	0.0000
99	Q	A	-0.1818
101	L	A	1.5477
103	G	A	-0.5049
104	S	A	-0.2973
106	L	A	0.0000
107	V	A	-0.0286
108	E	A	-1.7582
109	A	A	0.0000
110	L	A	0.0000
111	Y	A	1.4228
112	L	A	1.2356
113	V	A	0.3567
115	G	A	-0.6160
116	E	A	-2.1091
117	R	A	-1.5152
118	G	A	-0.5404
119	F	A	0.7251
120	F	A	2.0788
121	Y	A	0.5011
122	T	A	-0.3201
123	D	A	-2.0826
124	K	A	-2.0289
125	T	A	-0.6999
126	R	A	-2.1629
127	D	A	-2.0969
128	A	A	-0.5918
129	D	A	-2.1063
130	D	A	-2.4391
131	R	A	-2.1774
132	G	A	-0.3562
133	I	A	0.3229
134	V	A	0.0000
135	E	A	-0.7832
136	Q	A	-1.2453
139	T	A	-0.1091
140	S	A	-0.1127
141	I	A	0.6309
143	S	A	-0.0083
144	L	A	0.3935
145	Y	A	1.1973
146	Q	A	-0.5943
147	L	A	0.0000
148	E	A	-1.8588
149	N	A	-1.5550
150	Y	A	0.0000
152	N	A	-1.2084

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	0.064	4.6011
4.5	0.0049	4.6011
5.0	-0.0726	4.6011
5.5	-0.1575	4.6011
6.0	-0.2385	4.6011
6.5	-0.3052	4.6011
7.0	-0.3522	4.6011
7.5	-0.383	4.6011
8.0	-0.4045	4.6011
8.5	-0.4199	4.6011
9.0	-0.4285	4.6011