Project name: f3c7482a65ca603

Chain sequence(s)	A: MQIYEGKLTAEGLRFGIVASRFNHALVDRLVEGAIDCIVRHGGREEDITLVRVPGSWEIPVAAGELARKEDIDAVIAIGVLIRGATPHFDYIASEVSKGLANLSLELRKPITFGVITADTLEQAIERAGTKHGNKGWEAALSAIEMANLFKSLR
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 globular. Max 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                                          (00:03:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f3c7482a65ca603/tmp/folded.pdb                (00:03:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)

• Minimal score value: -3.8167
• Maximal score value: 1.8465
• Average score: -0.794
• Total score value: -122.2696

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	1.1212
2	Q	A	0.5574
3	I	A	1.8465
4	Y	A	1.3635
5	E	A	-1.2255
6	G	A	-1.8090
7	K	A	-2.1083
8	L	A	-0.8954
9	T	A	-1.2782
10	A	A	0.0000
11	E	A	-2.4169
12	G	A	-1.8876
13	L	A	0.0000
14	R	A	-2.1554
15	F	A	0.0000
16	G	A	0.0000
17	I	A	0.0000
18	V	A	0.0000
19	A	A	0.0000
20	S	A	0.0000
21	R	A	-1.3118
22	F	A	0.5287
23	N	A	-0.4105
24	H	A	-1.3730
25	A	A	-0.6352
26	L	A	-0.4257
27	V	A	0.0000
28	D	A	-1.6898
29	R	A	-1.7468
30	L	A	0.0000
31	V	A	-1.0874
32	E	A	-2.1714
33	G	A	0.0000
34	A	A	0.0000
35	I	A	-1.0385
36	D	A	-1.4774
37	C	A	0.0000
38	I	A	0.0000
39	V	A	-2.0697
40	R	A	-2.3109
41	H	A	-1.4664
42	G	A	-2.0974
43	G	A	0.0000
44	R	A	-3.6979
45	E	A	-3.6228
46	E	A	-3.2789
47	D	A	-2.4815
48	I	A	-1.1426
49	T	A	-0.0606
50	L	A	1.1585
51	V	A	0.6020
52	R	A	-0.3271
53	V	A	-0.0149
54	P	A	-0.4639
55	G	A	0.0000
56	S	A	0.0000
57	W	A	0.8467
58	E	A	0.3017
59	I	A	0.0000
60	P	A	0.1959
61	V	A	1.3250
62	A	A	0.1865
63	A	A	0.0000
64	G	A	0.0000
65	E	A	-2.1562
66	L	A	0.0000
67	A	A	0.0000
68	R	A	-3.8167
69	K	A	-3.8041
70	E	A	-3.7208
71	D	A	-3.4869
72	I	A	0.0000
73	D	A	-1.8268
74	A	A	0.0000
75	V	A	0.0000
76	I	A	0.0000
77	A	A	0.0000
78	I	A	0.0000
79	G	A	0.0000
80	V	A	0.0000
81	L	A	0.1255
82	I	A	-0.7612
83	R	A	-1.7398
84	G	A	-1.2872
85	A	A	-0.5998
86	T	A	-0.9395
87	P	A	-1.0657
88	H	A	-1.2855
89	F	A	0.0000
90	D	A	-1.1523
91	Y	A	0.3989
92	I	A	0.0149
93	A	A	-0.3855
94	S	A	-0.6223
95	E	A	-0.7608
96	V	A	0.0000
97	S	A	-0.9142
98	K	A	-2.1909
99	G	A	-1.0306
100	L	A	0.0000
101	A	A	-0.7593
102	N	A	-1.5774
103	L	A	-1.1434
104	S	A	-0.5537
105	L	A	-0.2345
106	E	A	-1.7471
107	L	A	-1.5674
108	R	A	-2.3311
109	K	A	-1.3642
110	P	A	0.0000
111	I	A	0.3788
112	T	A	0.5129
113	F	A	0.9081
114	G	A	0.0000
115	V	A	0.0000
116	I	A	0.0000
117	T	A	-0.6510
118	A	A	0.0000
119	D	A	-2.1400
120	T	A	-1.0421
121	L	A	-0.0087
122	E	A	-1.4132
123	Q	A	-1.4531
124	A	A	0.0000
125	I	A	-0.3626
126	E	A	-1.6570
127	R	A	-1.8580
128	A	A	0.0000
129	G	A	-1.6955
130	T	A	-1.6429
131	K	A	-2.4929
132	H	A	-2.3560
133	G	A	-2.0381
134	N	A	-2.0876
135	K	A	-1.7083
136	G	A	0.0000
137	W	A	-1.3360
138	E	A	-1.8117
139	A	A	0.0000
140	A	A	0.0000
141	L	A	-0.5366
142	S	A	-0.4588
143	A	A	0.0000
144	I	A	0.0000
145	E	A	-1.5521
146	M	A	-0.6893
147	A	A	0.0000
148	N	A	-1.4806
149	L	A	-1.1104
150	F	A	-1.2179
151	K	A	-1.9675
152	S	A	-0.8697
153	L	A	-0.0667
154	R	A	-1.9347

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.7041	3.211
4.5	-0.7889	3.1405
5.0	-0.8981	3.0445
5.5	-1.0101	2.9393
6.0	-1.1031	2.841
6.5	-1.1619	2.766
7.0	-1.1843	2.7233
7.5	-1.181	2.705
8.0	-1.1642	2.6984
8.5	-1.1394	2.696
9.0	-1.1066	2.6945