Project name: chchd2wild [mutate: PL2A]

Chain sequence(s)	A: MPRGSRSRTSRMAPPASRAPQMRAAPRPAPVAQPPAAAPPSAVGSSAAAPRQPGLMAQMATTAAGVAVGSAVGHTLGHAITGGFSGGSNAEPARPDITYQEPQGTQPAQQQQPCLYEIKQFLECAQNQGDIKLCEGFNEVLKQCRLANGLA
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	PL2A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.0506821 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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:33)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c12bfb07bc57d7a/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)

• Minimal score value: -2.9028
• Maximal score value: 2.4307
• Average score: -0.5887
• Total score value: -88.8982

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	1.2994
2	L	A	1.0106	mutated: PL2A
3	R	A	-1.3406
4	G	A	-1.4533
5	S	A	-1.8907
6	R	A	-2.9028
7	S	A	-2.1645
8	R	A	-2.8109
9	T	A	-1.7438
10	S	A	-1.3822
11	R	A	-1.7165
12	M	A	0.0160
13	A	A	-0.1379
14	P	A	-0.3375
15	P	A	-0.5121
16	A	A	-0.7295
17	S	A	-1.2005
18	R	A	-2.1905
19	A	A	-1.1912
20	P	A	-1.2699
21	Q	A	-1.6176
22	M	A	-0.4754
23	R	A	-1.7114
24	A	A	-1.0679
25	A	A	-0.9241
26	P	A	-1.4244
27	R	A	-2.0885
28	P	A	-0.9660
29	A	A	-0.2298
30	P	A	0.1293
31	V	A	1.2767
32	A	A	0.1682
33	Q	A	-0.8862
34	P	A	-0.6926
35	P	A	-0.6378
36	A	A	-0.3298
37	A	A	-0.0893
38	A	A	-0.1603
39	P	A	-0.3779
40	P	A	-0.2197
41	S	A	0.0690
42	A	A	0.5709
43	V	A	1.4127
44	G	A	0.2345
45	S	A	-0.1242
46	S	A	-0.2058
47	A	A	-0.1491
48	A	A	-0.3393
49	A	A	-0.7463
50	P	A	-1.4739
51	R	A	-2.6346
52	Q	A	-2.2345
53	P	A	-1.0496
54	G	A	0.0040
55	L	A	1.6153
56	M	A	1.6354
57	A	A	0.4967
58	Q	A	0.0158
59	M	A	0.8853
60	A	A	0.4810
61	T	A	0.1012
62	T	A	0.3232
63	A	A	0.7323
64	A	A	0.8781
65	G	A	0.9557
66	V	A	1.9978
67	A	A	1.7405
68	V	A	2.4307
69	G	A	1.3774
70	S	A	0.8704
71	A	A	1.3305
72	V	A	1.9550
73	G	A	0.4358
74	H	A	-0.5416
75	T	A	0.5590
76	L	A	1.6279
77	G	A	0.4795
78	H	A	-0.5077
79	A	A	0.8038
80	I	A	2.0411
81	T	A	0.7744
82	G	A	0.1247
83	G	A	0.4630
84	F	A	1.5732
85	S	A	0.0955
86	G	A	-0.6288
87	G	A	-0.9324
88	S	A	-1.4011
89	N	A	-2.0682
90	A	A	-1.6382
91	E	A	-2.5328
92	P	A	-1.8037
93	A	A	-1.8737
94	R	A	-2.4963
95	P	A	-1.4315
96	D	A	-1.3027
97	I	A	0.9792
98	T	A	0.3285
99	Y	A	0.4759
100	Q	A	-1.4345
101	E	A	-2.5686
102	P	A	-2.1501
103	Q	A	-2.4837
104	G	A	-1.8102
105	T	A	-1.3071
106	Q	A	-2.2009
107	P	A	-1.6932
108	A	A	-1.8876
109	Q	A	-2.3344
110	Q	A	-2.7660
111	Q	A	-2.6449
112	Q	A	-1.8152
113	P	A	-1.0590
114	C	A	0.0000
115	L	A	0.3127
116	Y	A	1.0608
117	E	A	0.2009
118	I	A	0.6858
119	K	A	-0.7111
120	Q	A	-0.4626
121	F	A	-0.0495
122	L	A	0.0721
123	E	A	-2.3119
124	C	A	-1.1344
125	A	A	-1.1124
126	Q	A	-2.1316
127	N	A	-2.3972
128	Q	A	-1.6863
129	G	A	-1.2249
130	D	A	-0.8748
131	I	A	0.2308
132	K	A	-1.1498
133	L	A	0.3288
134	C	A	0.0000
135	E	A	-1.9806
136	G	A	-1.3146
137	F	A	-0.5739
138	N	A	-1.4846
139	E	A	-2.7423
140	V	A	-0.7382
141	L	A	-1.0182
142	K	A	-2.2234
143	Q	A	-1.7692
144	C	A	-0.8513
145	R	A	-1.3083
146	L	A	0.1426
147	A	A	-0.4684
148	N	A	-1.1378
149	G	A	-0.4267
150	L	A	-0.1248
151	A	A	-0.1545

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	0.1922	4.1944
4.5	0.1521	4.1944
5.0	0.101	4.1944
5.5	0.0508	4.1944
6.0	0.0128	4.1944
6.5	-0.0065	4.1944
7.0	-0.006	4.1944
7.5	0.0099	4.1944
8.0	0.0345	4.1944
8.5	0.0645	4.1944
9.0	0.0981	4.1944