Project name: asyn_WT_full_c0217

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/819154b0a5f7e9/tmp/folded.pdb                 (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -4.0513
• Maximal score value: 3.1108
• Average score: -0.7573
• Total score value: -106.0244

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	0.8898
2	D	A	0.0718
3	V	A	2.3447
4	F	A	3.1108
5	M	A	2.2815
6	K	A	0.0958
7	G	A	-0.2342
8	L	A	0.8485
9	S	A	-0.6000
10	K	A	-2.0070
11	A	A	-1.9361
12	K	A	-2.4971
13	E	A	-2.3726
14	G	A	-0.3443
15	V	A	1.3942
16	V	A	1.7130
17	A	A	0.8755
18	A	A	0.4457
19	A	A	-0.1377
20	E	A	-2.2396
21	K	A	-2.8798
22	T	A	-2.0096
23	K	A	-2.7778
24	Q	A	-2.2877
25	G	A	-1.5231
26	V	A	-0.2819
27	A	A	-1.7211
28	E	A	-1.9536
29	A	A	-0.6939
30	A	A	-1.1245
31	G	A	-1.5924
32	K	A	-2.4251
33	T	A	-2.1721
34	K	A	-2.3301
35	E	A	-1.8830
36	G	A	0.0216
37	V	A	1.7438
38	L	A	2.2511
39	Y	A	1.3837
40	V	A	2.0995
41	G	A	0.1826
42	S	A	-1.2467
43	K	A	-2.5057
44	T	A	-2.3915
45	K	A	-2.9032
46	E	A	-2.5784
47	G	A	-0.2835
48	V	A	1.7807
49	V	A	2.1599
50	H	A	0.2124
51	G	A	0.6614
52	V	A	2.1342
53	A	A	1.2946
54	T	A	0.9335
55	V	A	1.2728
56	A	A	-0.5189
57	E	A	-2.4771
58	K	A	-3.0972
59	T	A	-2.8640
60	K	A	-3.3505
61	E	A	-3.0612
62	Q	A	-1.9122
63	V	A	0.2300
64	T	A	0.0329
65	N	A	-0.2594
66	V	A	1.3504
67	G	A	0.2350
68	G	A	0.4454
69	A	A	1.3620
70	V	A	2.6515
71	V	A	2.6502
72	T	A	1.7800
73	G	A	1.1297
74	V	A	2.1218
75	T	A	1.1766
76	A	A	0.8468
77	V	A	1.8922
78	A	A	-0.0161
79	Q	A	-1.3319
80	K	A	-2.1462
81	T	A	-1.1638
82	V	A	0.1379
83	E	A	-1.5063
84	G	A	-1.0690
85	A	A	-0.5435
86	G	A	-0.3590
87	S	A	0.4564
88	I	A	1.7736
89	A	A	0.9775
90	A	A	0.5919
91	A	A	0.2231
92	T	A	0.1299
93	G	A	-0.1078
94	F	A	0.1884
95	V	A	0.3405
96	K	A	-1.6744
97	K	A	-2.7048
98	D	A	-3.1160
99	Q	A	-2.5894
100	L	A	-1.4206
101	G	A	-3.0476
102	K	A	-3.3157
103	N	A	-3.4446
104	E	A	-4.0513
105	E	A	-4.0322
106	G	A	-2.3797
107	A	A	-1.8513
108	P	A	-2.6513
109	Q	A	-2.3795
110	E	A	-1.8348
111	G	A	-0.0954
112	I	A	1.0902
113	L	A	0.5682
114	E	A	-1.2178
115	D	A	-1.1796
116	M	A	0.1928
117	P	A	-0.0029
118	V	A	0.5533
119	D	A	-1.6563
120	P	A	-2.1715
121	D	A	-3.3712
122	N	A	-3.2556
123	E	A	-2.8812
124	A	A	-1.1504
125	Y	A	-0.3594
126	E	A	-1.6011
127	M	A	-0.7100
128	P	A	-1.4555
129	S	A	-1.9267
130	E	A	-3.1059
131	E	A	-3.2507
132	G	A	-1.7502
133	Y	A	-0.2696
134	Q	A	-1.9578
135	D	A	-2.7486
136	Y	A	-1.1518
137	E	A	-2.4770
138	P	A	-1.9323
139	E	A	-2.2776
140	A	A	-1.1890

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	-0.0864	5.7723
4.5	-0.2239	5.6843
5.0	-0.4025	5.588
5.5	-0.5847	5.4924
6.0	-0.7288	5.4054
6.5	-0.8021	5.3322
7.0	-0.7983	5.2712
7.5	-0.7388	5.2181
8.0	-0.6506	5.1729
8.5	-0.5474	5.1422
9.0	-0.4326	5.1365