Project name: HY_145

Chain sequence(s)	A: MPYSSYGYEPMGGWLHHQIIPVVSQQHPLTHTLQSHHHIPVVPAQQPRVRQQALMPVPGQQSMTPTQHHQPNLPLPAQQPFQPQPVQPQPHQPMQPQPPVQQPMQPLLPQPPLPPMFPLRPLPPLPDLHLEAWPATDKTKQEEVD
Selected Chain(s)	A
Distance of aggregation	10 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]                                                (00:00:00)
[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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/37e18356c39aad7/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -4.033
• Maximal score value: 3.1169
• Average score: -0.3133
• Total score value: -45.4277

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	1.2363
2	P	A	0.8100
3	Y	A	1.4723
4	S	A	0.6906
5	S	A	0.6982
6	Y	A	1.2141
7	G	A	0.1663
8	Y	A	0.6046
9	E	A	-1.1019
10	P	A	-0.5716
11	M	A	0.6948
12	G	A	0.0298
13	G	A	0.1773
14	W	A	1.3586
15	L	A	1.0293
16	H	A	-0.5848
17	H	A	-0.5439
18	Q	A	-0.1689
19	I	A	2.1459
20	I	A	3.1036
21	P	A	2.4835
22	V	A	3.1169
23	V	A	2.2394
24	S	A	0.0861
25	Q	A	-1.3869
26	Q	A	-1.9993
27	H	A	-1.6283
28	P	A	-0.5737
29	L	A	0.7408
30	T	A	0.2181
31	H	A	-0.3833
32	T	A	-0.0333
33	L	A	0.3924
34	Q	A	-1.1188
35	S	A	-1.2730
36	H	A	-1.7249
37	H	A	-1.6027
38	H	A	-0.6158
39	I	A	1.7419
40	P	A	1.6801
41	V	A	2.8916
42	V	A	2.5541
43	P	A	0.5837
44	A	A	-0.2602
45	Q	A	-1.9431
46	Q	A	-2.2150
47	P	A	-1.8014
48	R	A	-2.4018
49	V	A	-0.8416
50	R	A	-2.5341
51	Q	A	-2.1906
52	Q	A	-1.4491
53	A	A	-0.1290
54	L	A	1.7522
55	M	A	1.9843
56	P	A	1.2671
57	V	A	1.5162
58	P	A	-0.0336
59	G	A	-1.0829
60	Q	A	-1.5911
61	Q	A	-1.5748
62	S	A	-0.7511
63	M	A	0.3080
64	T	A	-0.0848
65	P	A	-0.5502
66	T	A	-1.0694
67	Q	A	-2.2420
68	H	A	-2.4625
69	H	A	-2.6178
70	Q	A	-2.2986
71	P	A	-1.4857
72	N	A	-0.8777
73	L	A	0.9130
74	P	A	0.8359
75	L	A	1.3204
76	P	A	0.1914
77	A	A	-0.6071
78	Q	A	-1.3431
79	Q	A	-1.5965
80	P	A	-0.5684
81	F	A	0.5044
82	Q	A	-0.9674
83	P	A	-0.7217
84	Q	A	-1.1825
85	P	A	-0.5573
86	V	A	0.4728
87	Q	A	-1.0432
88	P	A	-1.1818
89	Q	A	-1.9540
90	P	A	-1.8873
91	H	A	-1.9702
92	Q	A	-1.9275
93	P	A	-0.9620
94	M	A	-0.3256
95	Q	A	-1.3838
96	P	A	-1.2734
97	Q	A	-1.4162
98	P	A	-0.8679
99	P	A	-0.3515
100	V	A	0.4393
101	Q	A	-0.9547
102	Q	A	-1.3052
103	P	A	-0.7977
104	M	A	0.0146
105	Q	A	-0.4333
106	P	A	0.5310
107	L	A	1.7714
108	L	A	1.5972
109	P	A	0.1746
110	Q	A	-0.6561
111	P	A	-0.4659
112	P	A	-0.0545
113	L	A	1.1589
114	P	A	0.7953
115	P	A	0.9555
116	M	A	2.1947
117	F	A	2.3757
118	P	A	1.1492
119	L	A	1.3340
120	R	A	-0.6452
121	P	A	-0.1321
122	L	A	1.2177
123	P	A	0.4230
124	P	A	0.3915
125	L	A	1.2712
126	P	A	-0.1435
127	D	A	-0.8391
128	L	A	0.5668
129	H	A	-0.6013
130	L	A	0.5661
131	E	A	-0.8204
132	A	A	-0.0105
133	W	A	0.8487
134	P	A	-0.1743
135	A	A	-0.5081
136	T	A	-1.4539
137	D	A	-3.1670
138	K	A	-3.5610
139	T	A	-3.1276
140	K	A	-4.0330
141	Q	A	-3.6521
142	E	A	-3.7473
143	E	A	-2.9695
144	V	A	-0.6365
145	D	A	-1.6527

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	1.0531	6.3318
4.5	1.0185	6.3318
5.0	0.9799	6.3318
5.5	0.9524	6.3318
6.0	0.9508	6.3318
6.5	0.9719	6.3318
7.0	0.9957	6.3318
7.5	1.0102	6.3318
8.0	1.0182	6.3318
8.5	1.0251	6.3318
9.0	1.0336	6.3318