Project name: asyn_WT_full_c0073

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/cc8087af9375a4f/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -3.9279
• Maximal score value: 3.1839
• Average score: -0.7413
• Total score value: -103.7773

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	0.9356
2	D	A	0.1737
3	V	A	1.7227
4	F	A	2.4160
5	M	A	1.8047
6	K	A	0.1348
7	G	A	-0.4430
8	L	A	-1.0793
9	S	A	-2.1215
10	K	A	-2.6550
11	A	A	-2.5164
12	K	A	-3.0938
13	E	A	-2.4372
14	G	A	-0.5479
15	V	A	1.7566
16	V	A	1.7316
17	A	A	-0.7277
18	A	A	-2.0582
19	A	A	-3.0880
20	E	A	-3.3019
21	K	A	-2.4630
22	T	A	-2.2778
23	K	A	-2.6629
24	Q	A	-1.8585
25	G	A	-0.8379
26	V	A	0.6255
27	A	A	-0.4190
28	E	A	-1.4273
29	A	A	-0.7569
30	A	A	-1.5560
31	G	A	-2.5823
32	K	A	-2.7677
33	T	A	-2.1398
34	K	A	-2.8232
35	E	A	-2.5126
36	G	A	-0.1486
37	V	A	2.0981
38	L	A	2.8155
39	Y	A	3.1839
40	V	A	2.2448
41	G	A	0.2967
42	S	A	-0.8492
43	K	A	-2.5819
44	T	A	-2.3334
45	K	A	-2.5299
46	E	A	-2.5400
47	G	A	-0.4411
48	V	A	1.1939
49	V	A	1.2815
50	H	A	0.3664
51	G	A	0.6815
52	V	A	1.6939
53	A	A	1.0822
54	T	A	0.9647
55	V	A	0.9016
56	A	A	-0.5496
57	E	A	-2.2049
58	K	A	-2.9138
59	T	A	-2.8806
60	K	A	-3.1411
61	E	A	-3.0699
62	Q	A	-1.8384
63	V	A	0.4318
64	T	A	-0.0497
65	N	A	-0.3343
66	V	A	0.9829
67	G	A	0.4048
68	G	A	0.3228
69	A	A	1.2539
70	V	A	2.6122
71	V	A	2.7317
72	T	A	1.5683
73	G	A	1.5987
74	V	A	2.5078
75	T	A	1.9360
76	A	A	1.1919
77	V	A	1.6135
78	A	A	0.1852
79	Q	A	-1.4393
80	K	A	-1.9770
81	T	A	-0.9890
82	V	A	0.2550
83	E	A	-1.4866
84	G	A	-1.2490
85	A	A	-0.6313
86	G	A	-0.3994
87	S	A	0.5921
88	I	A	1.8440
89	A	A	0.9406
90	A	A	0.4839
91	A	A	0.2064
92	T	A	0.5295
93	G	A	0.7771
94	F	A	1.5924
95	V	A	1.0038
96	K	A	-1.6990
97	K	A	-2.7312
98	D	A	-2.8535
99	Q	A	-2.4018
100	L	A	-0.5847
101	G	A	-1.7086
102	K	A	-2.8891
103	N	A	-3.4008
104	E	A	-3.9279
105	E	A	-3.4124
106	G	A	-2.4638
107	A	A	-1.4910
108	P	A	-1.6505
109	Q	A	-2.0891
110	E	A	-2.0488
111	G	A	-0.3795
112	I	A	1.4017
113	L	A	0.8590
114	E	A	-1.1781
115	D	A	-1.3926
116	M	A	0.3770
117	P	A	0.1029
118	V	A	0.7081
119	D	A	-1.4443
120	P	A	-1.9046
121	D	A	-3.1677
122	N	A	-3.0220
123	E	A	-2.7132
124	A	A	-0.7225
125	Y	A	-0.1256
126	E	A	-0.9793
127	M	A	0.1610
128	P	A	-1.2718
129	S	A	-1.9409
130	E	A	-3.2179
131	E	A	-2.9680
132	G	A	-2.3472
133	Y	A	-1.4454
134	Q	A	-0.9969
135	D	A	-1.8690
136	Y	A	-0.9743
137	E	A	-2.4072
138	P	A	-1.9662
139	E	A	-2.3277
140	A	A	-1.2123

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	-0.0798	5.0843
4.5	-0.2198	4.9618
5.0	-0.3996	4.8355
5.5	-0.5836	4.7139
6.0	-0.7314	4.6059
6.5	-0.8088	4.5164
7.0	-0.8089	4.4423
7.5	-0.7552	4.3801
8.0	-0.6744	4.3342
8.5	-0.5797	4.3176
9.0	-0.4741	4.4648