Project name: 222ec7d5a5d0688

Chain sequence(s)	A: MAQVDSGLELSWGSLFAAAAAAATAVLGARSPAMGNTLQSFRDHTFLYEKLYTGKPNLVNGLQARTFGIWTLLSSVIRCLCAIDIHNKTLYHITLWTFLLALGHFLSELFVYGTAAPTIGVLAPLMVASFSILGMLVGLRYLEVEPVSRQKKRN
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]                                                (00:00:01)
[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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/222ec7d5a5d0688/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)

• Minimal score value: -4.7461
• Maximal score value: 3.3709
• Average score: 0.1675
• Total score value: 25.8

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	0.9637
2	A	A	0.2194
3	Q	A	-0.4952
4	V	A	0.3379
5	D	A	-1.2058
6	S	A	-0.6301
7	G	A	0.0197
8	L	A	0.7886
9	E	A	-0.4556
10	L	A	1.1529
11	S	A	1.4332
12	W	A	1.8101
13	G	A	1.4633
14	S	A	1.6442
15	L	A	2.6547
16	F	A	2.9848
17	A	A	1.5648
18	A	A	1.3562
19	A	A	1.4462
20	A	A	1.0945
21	A	A	0.6425
22	A	A	0.7120
23	A	A	0.8325
24	T	A	0.2977
25	A	A	0.2493
26	V	A	0.6704
27	L	A	0.7538
28	G	A	-0.0919
29	A	A	-0.0752
30	R	A	-0.2563
31	S	A	-0.3484
32	P	A	-0.6559
33	A	A	-0.5961
34	M	A	0.1948
35	G	A	-0.6632
36	N	A	-1.3770
37	T	A	0.0000
38	L	A	0.1333
39	Q	A	-1.2187
40	S	A	0.0000
41	F	A	-0.7843
42	R	A	-1.9242
43	D	A	-1.1446
44	H	A	-1.4112
45	T	A	-0.7379
46	F	A	-0.5189
47	L	A	0.0000
48	Y	A	-1.3116
49	E	A	-2.3079
50	K	A	-1.8770
51	L	A	-0.4560
52	Y	A	-1.0093
53	T	A	-1.6817
54	G	A	-1.7117
55	K	A	-2.1819
56	P	A	-2.0030
57	N	A	-1.8124
58	L	A	-0.6903
59	V	A	0.0000
60	N	A	-0.9807
61	G	A	-0.3223
62	L	A	0.4894
63	Q	A	0.0000
64	A	A	0.0000
65	R	A	-0.7278
66	T	A	0.3742
67	F	A	0.7582
68	G	A	0.0000
69	I	A	1.4863
70	W	A	1.2609
71	T	A	1.0273
72	L	A	1.2475
73	L	A	1.3236
74	S	A	0.0000
75	S	A	0.0000
76	V	A	1.3345
77	I	A	0.0000
78	R	A	0.5407
79	C	A	0.0000
80	L	A	1.6452
81	C	A	0.9693
82	A	A	1.0738
83	I	A	1.4680
84	D	A	-0.3566
85	I	A	0.8778
86	H	A	-0.8212
87	N	A	-1.1954
88	K	A	-1.7569
89	T	A	-0.7711
90	L	A	-0.1825
91	Y	A	-0.2357
92	H	A	-0.4612
93	I	A	0.6531
94	T	A	0.0000
95	L	A	1.2365
96	W	A	1.5924
97	T	A	0.0000
98	F	A	0.0000
99	L	A	1.6464
100	L	A	1.2763
101	A	A	1.1265
102	L	A	1.3423
103	G	A	0.5275
104	H	A	0.0000
105	F	A	1.3883
106	L	A	1.8216
107	S	A	1.9619
108	E	A	0.0000
109	L	A	0.0000
110	F	A	3.2408
111	V	A	3.3709
112	Y	A	2.5931
113	G	A	1.5416
114	T	A	0.0000
115	A	A	0.4633
116	A	A	0.4896
117	P	A	0.8397
118	T	A	0.9373
119	I	A	1.9787
120	G	A	0.8642
121	V	A	1.0783
122	L	A	1.7261
123	A	A	1.4545
124	P	A	1.5149
125	L	A	0.0000
126	M	A	2.1898
127	V	A	2.9309
128	A	A	0.0000
129	S	A	2.2016
130	F	A	3.1088
131	S	A	2.1193
132	I	A	0.0000
133	L	A	2.4339
134	G	A	1.1571
135	M	A	1.0258
136	L	A	1.1652
137	V	A	0.8551
138	G	A	0.4170
139	L	A	0.0000
140	R	A	-0.9191
141	Y	A	0.6985
142	L	A	-0.2025
143	E	A	-1.3069
144	V	A	0.3096
145	E	A	-0.9750
146	P	A	-0.6583
147	V	A	-0.8673
148	S	A	-2.5206
149	R	A	-4.1415
150	Q	A	-4.2315
151	K	A	-4.4410
152	K	A	-4.7261
153	R	A	-4.7461
154	N	A	-3.5950

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	0.5711	6.6358
4.5	0.5339	6.6358
5.0	0.4905	6.6358
5.5	0.4518	6.6358
6.0	0.427	6.6358
6.5	0.4223	6.6358
7.0	0.4382	6.6358
7.5	0.4669	6.6358
8.0	0.501	6.6358
8.5	0.5384	6.6358
9.0	0.5789	6.6358