Project name: fc7522e63af4ce3

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREEAEAEAEPKFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fc7522e63af4ce3/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)

• Minimal score value: -2.4399
• Maximal score value: 2.0601
• Average score: -0.3178
• Total score value: -45.7638

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	0.7159
2	R	A	-1.6083
3	F	A	-0.2080
4	P	A	0.0000
5	S	A	-0.0094
6	I	A	0.3093
7	F	A	0.6016
8	T	A	0.0000
9	A	A	0.0000
10	V	A	0.7446
11	L	A	1.6971
12	F	A	0.6539
13	A	A	0.0910
14	A	A	0.0231
15	S	A	-0.2023
16	S	A	0.0000
17	A	A	0.3400
18	L	A	1.5688
19	A	A	0.3366
20	A	A	0.0186
21	P	A	0.0494
22	V	A	0.1912
23	N	A	-1.1764
24	T	A	-0.4706
25	T	A	-0.0362
26	T	A	-0.4019
27	E	A	-2.1524
28	D	A	-2.4399
29	E	A	-2.1522
30	T	A	-0.3912
31	A	A	-0.0438
32	Q	A	-0.2596
33	I	A	1.2555
34	P	A	0.1697
35	A	A	0.0000
36	E	A	-0.9220
37	A	A	-0.1119
38	V	A	0.5776
39	I	A	1.9852
40	G	A	0.0495
41	Y	A	0.2442
42	S	A	-0.4020
43	D	A	-1.5507
44	L	A	0.9278
45	E	A	-1.6347
46	G	A	-0.9359
47	D	A	-0.5634
48	F	A	1.4677
49	D	A	-1.3997
50	V	A	-0.1632
51	A	A	0.1371
52	V	A	0.5104
53	L	A	0.2429
54	P	A	-0.0962
55	F	A	0.0000
56	S	A	-0.2566
57	N	A	-0.1416
58	S	A	-0.1762
59	T	A	-0.1928
60	N	A	-0.7985
61	N	A	-1.4188
62	G	A	-0.2957
63	L	A	0.7243
64	L	A	0.0000
65	F	A	0.3095
66	I	A	0.1319
67	N	A	-0.5995
68	T	A	-0.1752
69	T	A	-0.0010
70	I	A	0.4285
71	A	A	0.0507
72	S	A	-0.0739
73	I	A	0.7128
74	A	A	0.0000
75	A	A	-0.2393
76	K	A	-2.0156
77	E	A	-2.4385
78	E	A	-2.2200
79	G	A	-0.6269
80	V	A	0.8751
81	S	A	0.2146
82	L	A	0.5688
83	E	A	-0.2956
84	K	A	-1.0871
85	R	A	-1.5097
86	E	A	-2.3246
87	E	A	-2.1325
88	A	A	-0.6271
89	E	A	-1.8092
90	A	A	-0.5858
91	E	A	-1.8054
92	A	A	-0.6126
93	E	A	-1.8586
94	P	A	-0.8845
95	K	A	-1.7087
96	F	A	0.1971
97	V	A	1.6583
98	N	A	-0.6970
99	Q	A	-1.0786
101	L	A	1.1322
103	G	A	-0.2157
104	S	A	-0.2451
106	L	A	0.0000
107	V	A	0.0306
108	E	A	-1.5885
109	A	A	-0.3202
110	L	A	0.0000
111	Y	A	1.3255
112	L	A	1.8515
113	V	A	0.6425
115	G	A	-0.3222
116	E	A	-2.1889
117	R	A	-2.1945
118	G	A	-0.4839
119	F	A	0.7615
120	F	A	2.0601
121	Y	A	0.5415
122	T	A	-0.2754
123	D	A	-1.4713
124	K	A	-0.8244
125	T	A	-0.4513
126	R	A	-2.1734
127	D	A	-2.1514
128	A	A	-0.5480
129	D	A	-1.9220
130	D	A	-2.2421
131	R	A	-1.2256
132	G	A	-0.3488
133	I	A	0.3033
134	V	A	-0.0607
135	E	A	-1.9971
136	Q	A	-1.5212
139	T	A	-0.1078
140	S	A	0.1457
141	I	A	1.8154
143	S	A	-0.1089
144	L	A	0.5592
145	Y	A	1.1755
146	Q	A	-0.3058
147	L	A	0.0000
148	E	A	-1.0930
149	N	A	-1.2074
150	Y	A	-0.0020
152	N	A	-1.2730

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	0.0201	4.4131
4.5	-0.0414	4.4131
5.0	-0.1199	4.4131
5.5	-0.204	4.4131
6.0	-0.2822	4.4131
6.5	-0.3442	4.4131
7.0	-0.3864	4.4131
7.5	-0.4132	4.4131
8.0	-0.4312	4.4131
8.5	-0.4431	4.4131
9.0	-0.4488	4.4131