Project name: 6612baa6e5dcd63

Chain sequence(s)	X: RQEMQEVQSSRSGRGGNFGFGDSRGGGGNFGPGPGSNFRGGSDGYGSGRGFGDGYNGYGGGPGGGNFGGSPGYGGGRGGYGGGGPGYGNQGGGYGGGYDNYGGGNYGSGNYNDFGNYNQQPSNYGPMKSGNFGGSRNMGGPYGGGNYGPGGS
Selected Chain(s)	X
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)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with X 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6612baa6e5dcd63/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)

• Minimal score value: -3.6836
• Maximal score value: 1.0268
• Average score: -0.8533
• Total score value: -129.6984

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	R	X	-2.9416
2	Q	X	-3.4261
3	E	X	-3.6836
4	M	X	-2.3902
5	Q	X	-2.5987
6	E	X	-2.2987
7	V	X	0.0000
8	Q	X	-2.3884
9	S	X	-1.9154
10	S	X	-1.7779
11	R	X	-1.6906
12	S	X	-1.2940
13	G	X	-1.9173
14	R	X	-2.7473
15	G	X	-2.1261
16	G	X	-1.8252
17	N	X	-1.5663
18	F	X	0.0000
19	G	X	-0.8188
20	F	X	-0.6584
21	G	X	0.0000
22	D	X	0.0000
23	S	X	0.0000
24	R	X	-0.4913
25	G	X	-0.3227
26	G	X	0.0682
27	G	X	0.0000
28	G	X	0.0000
29	N	X	0.0968
30	F	X	1.0268
31	G	X	0.2862
32	P	X	-0.3425
33	G	X	-0.7612
34	P	X	-1.0062
35	G	X	-0.9132
36	S	X	-0.8790
37	N	X	-1.0948
38	F	X	0.0872
39	R	X	-1.5073
40	G	X	-0.9785
41	G	X	-0.5679
42	S	X	0.0000
43	D	X	-0.8527
44	G	X	0.0000
45	Y	X	-0.1934
46	G	X	0.0000
47	S	X	0.0000
48	G	X	0.0000
49	R	X	-1.0463
50	G	X	-0.8648
51	F	X	-0.8454
52	G	X	-1.4768
53	D	X	-2.1552
54	G	X	-1.4949
55	Y	X	-0.7889
56	N	X	-0.9557
57	G	X	-0.5313
58	Y	X	0.0554
59	G	X	0.0000
60	G	X	-0.4606
61	G	X	-1.1320
62	P	X	-1.1557
63	G	X	-1.3412
64	G	X	-1.1096
65	G	X	-1.1427
66	N	X	-0.9240
67	F	X	0.6905
68	G	X	0.0668
69	G	X	-0.2372
70	S	X	-0.0225
71	P	X	-0.1740
72	G	X	-0.0659
73	Y	X	0.4098
74	G	X	-0.6560
75	G	X	-1.1440
76	G	X	-0.8597
77	R	X	-0.6309
78	G	X	-0.5182
79	G	X	0.0000
80	Y	X	-0.0544
81	G	X	0.0000
82	G	X	-0.8989
83	G	X	-1.3745
84	G	X	-1.5451
85	P	X	-1.2774
86	G	X	-1.2098
87	Y	X	-1.2963
88	G	X	-1.0539
89	N	X	-1.6020
90	Q	X	-0.9733
91	G	X	-0.3790
92	G	X	-0.0131
93	G	X	0.2052
94	Y	X	0.6087
95	G	X	-0.2928
96	G	X	-1.1522
97	G	X	-0.4418
98	Y	X	-0.1114
99	D	X	-2.0586
100	N	X	-2.2218
101	Y	X	0.2804
102	G	X	-0.3369
103	G	X	0.0000
104	G	X	-0.2814
105	N	X	-0.1546
106	Y	X	0.2861
107	G	X	-0.0583
108	S	X	-0.3252
109	G	X	-0.5092
110	N	X	-1.2816
111	Y	X	-0.9809
112	N	X	-1.6394
113	D	X	-1.0448
114	F	X	-0.5489
115	G	X	-0.9661
116	N	X	-1.7287
117	Y	X	-1.4660
118	N	X	-2.1247
119	Q	X	-1.9730
120	Q	X	-2.1773
121	P	X	-1.7778
122	S	X	-1.2035
123	N	X	-0.9503
124	Y	X	0.4877
125	G	X	-0.3609
126	P	X	-1.2405
127	M	X	-1.1418
128	K	X	-2.0920
129	S	X	-1.8771
130	G	X	-1.5283
131	N	X	-1.0615
132	F	X	0.6854
133	G	X	-0.1998
134	G	X	-0.7093
135	S	X	-1.0556
136	R	X	-1.7810
137	N	X	-1.8555
138	M	X	-0.9760
139	G	X	-1.0081
140	G	X	-0.7562
141	P	X	-0.6106
142	Y	X	-0.2652
143	G	X	0.0000
144	G	X	-0.8562
145	G	X	-1.0017
146	N	X	-1.3216
147	Y	X	-0.1948
148	G	X	-0.6130
149	P	X	-0.8316
150	G	X	-1.0150
151	G	X	-0.9442
152	S	X	-0.5484

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	-0.1098	4.1667
4.5	-0.1328	4.1667
5.0	-0.1604	4.1667
5.5	-0.1896	4.1667
6.0	-0.2167	4.1667
6.5	-0.2383	4.1667
7.0	-0.2529	4.1667
7.5	-0.2622	4.1667
8.0	-0.2678	4.1667
8.5	-0.2699	4.1667
9.0	-0.2681	4.1667