Project name: 887 [mutate: QR71A, LR131A]

Chain sequence(s)	A: AKPKKNAARRTPSAGMANPSPPGGPLLGGQGVNIMEFCKAFNAKTDSIEKGLKIPVVITVYADRSFTFVTQPPSASELLRKAAGIEKGAGNPKKDKVGKISRAQLQEIAQTLAADRRGRDIRRAAEGEAGLARSMGLVVED
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	LR131A,QR71A
Energy difference between WT (input) and mutated protein (by FoldX)	0.837648 kcal/mol

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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b3a766b10fd3ce/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:44)

• Minimal score value: -4.0281
• Maximal score value: 1.6402
• Average score: -1.5144
• Total score value: -213.5342

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	A	A	-0.9870
2	K	A	-2.4732
3	P	A	-2.4755
4	K	A	-3.3070
5	K	A	-3.4360
6	N	A	-2.2460
7	A	A	-1.3132
8	A	A	0.0000
9	R	A	-1.7869
10	R	A	-1.6118
11	T	A	-1.1413
12	P	A	-0.8872
13	S	A	-1.1822
14	A	A	0.0000
15	G	A	-1.9151
16	M	A	-0.6287
17	A	A	0.0000
18	N	A	-1.3699
19	P	A	-0.9418
20	S	A	-0.8945
21	P	A	-0.6535
22	P	A	-0.4880
23	G	A	-0.4860
24	G	A	0.0000
25	P	A	-0.1511
26	L	A	0.6247
27	L	A	0.0000
28	G	A	-0.4395
29	G	A	-0.5174
30	Q	A	-1.0908
31	G	A	-1.1700
32	V	A	0.0000
33	N	A	-1.4617
34	I	A	-0.7848
35	M	A	-0.9696
36	E	A	-2.2067
37	F	A	0.0000
38	C	A	0.0000
39	K	A	-2.5011
40	A	A	-1.6466
41	F	A	0.0000
42	N	A	-2.2690
43	A	A	-1.9409
44	K	A	-2.4866
45	T	A	0.0000
46	D	A	-2.8570
47	S	A	-1.7910
48	I	A	-1.6527
49	E	A	-2.8830
50	K	A	-2.9204
51	G	A	-1.5154
52	L	A	0.0000
53	K	A	-1.6024
54	I	A	0.0000
55	P	A	-0.8388
56	V	A	0.0000
57	V	A	0.0314
58	I	A	0.0000
59	T	A	-0.5778
60	V	A	0.0000
61	Y	A	-2.6943
62	A	A	-2.6583
63	D	A	-3.1892
64	R	A	-2.9244
65	S	A	-1.7442
66	F	A	-0.9957
67	T	A	0.7706
68	F	A	1.0799
69	V	A	1.6402
70	T	A	0.3322
71	R	A	-0.3876	mutated: QR71A
72	P	A	-0.6149
73	P	A	-0.6067
74	S	A	-0.4802
75	A	A	-0.6303
76	S	A	-0.9719
77	E	A	-1.3600
78	L	A	-1.0609
79	L	A	0.0000
80	R	A	-2.0080
81	K	A	-2.4284
82	A	A	-1.5004
83	A	A	-1.4515
84	G	A	-1.7806
85	I	A	-2.0427
86	E	A	-2.9935
87	K	A	-2.8809
88	G	A	-2.1394
89	A	A	-2.2983
90	G	A	-1.9272
91	N	A	-2.5982
92	P	A	-3.0720
93	K	A	-3.8515
94	K	A	-3.9635
95	D	A	-4.0281
96	K	A	-3.5340
97	V	A	-1.7535
98	G	A	-1.3822
99	K	A	-2.2311
100	I	A	0.0000
101	S	A	-2.1979
102	R	A	-2.8260
103	A	A	-1.9243
104	Q	A	-1.7712
105	L	A	0.0000
106	Q	A	-2.9804
107	E	A	-2.8852
108	I	A	0.0000
109	A	A	0.0000
110	Q	A	-2.5797
111	T	A	-1.5613
112	L	A	0.0000
113	A	A	-2.3687
114	A	A	-1.8016
115	D	A	-2.6741
116	R	A	-3.1918
117	R	A	-3.3908
118	G	A	-2.5381
119	R	A	-3.3595
120	D	A	-3.0878
121	I	A	-2.7531
122	R	A	-3.7617
123	R	A	-3.8929
124	A	A	0.0000
125	A	A	0.0000
126	E	A	-3.6084
127	G	A	-2.4734
128	E	A	-2.5223
129	A	A	0.0000
130	G	A	-2.2915
131	R	A	-2.6158	mutated: LR131A
132	A	A	0.0000
133	R	A	-2.9752
134	S	A	-1.9890
135	M	A	-2.0687
136	G	A	0.0000
137	L	A	0.0000
138	V	A	-1.4166
139	V	A	-1.9014
140	E	A	-3.0539
141	D	A	-2.8682

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	-1.6852	3.296
4.5	-1.7597	3.296
5.0	-1.8485	3.296
5.5	-1.9322	3.296
6.0	-1.9866	3.296
6.5	-1.9928	3.296
7.0	-1.9501	3.296
7.5	-1.8733	3.296
8.0	-1.7767	3.296
8.5	-1.6672	3.296
9.0	-1.5466	3.296