Project name: chchd2wild

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

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)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88b6cdb697a0fe3/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -2.9028
• Maximal score value: 2.4283
• Average score: -0.6209
• Total score value: -93.7517

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	0.4352
2	P	A	-0.7920
3	R	A	-2.2116
4	G	A	-1.9388
5	S	A	-2.1068
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	-2.6348
52	Q	A	-2.2383
53	P	A	-1.0575
54	G	A	-0.0040
55	L	A	1.6046
56	M	A	1.6265
57	A	A	0.4818
58	Q	A	-0.0158
59	M	A	0.8754
60	A	A	0.4732
61	T	A	0.0916
62	T	A	0.3168
63	A	A	0.7293
64	A	A	0.8791
65	G	A	0.9563
66	V	A	1.9975
67	A	A	1.7400
68	V	A	2.4283
69	G	A	1.3729
70	S	A	0.8639
71	A	A	1.3254
72	V	A	1.9476
73	G	A	0.4209
74	H	A	-0.5492
75	T	A	0.5541
76	L	A	1.6227
77	G	A	0.4742
78	H	A	-0.5104
79	A	A	0.8033
80	I	A	2.0406
81	T	A	0.7741
82	G	A	0.1244
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	-1.8103
105	T	A	-1.3074
106	Q	A	-2.2013
107	P	A	-1.6940
108	A	A	-1.8888
109	Q	A	-2.3371
110	Q	A	-2.7684
111	Q	A	-2.6480
112	Q	A	-1.8227
113	P	A	-1.0759
114	C	A	0.0000
115	L	A	0.2620
116	Y	A	1.0144
117	E	A	0.1388
118	I	A	0.5778
119	K	A	-0.7678
120	Q	A	-0.4994
121	F	A	-0.0813
122	L	A	0.0446
123	E	A	-2.3291
124	C	A	-1.1483
125	A	A	-1.1181
126	Q	A	-2.1365
127	N	A	-2.4049
128	Q	A	-1.7048
129	G	A	-1.2372
130	D	A	-0.8909
131	I	A	0.2119
132	K	A	-1.1578
133	L	A	0.3230
134	C	A	0.0000
135	E	A	-1.9743
136	G	A	-1.3039
137	F	A	-0.5732
138	N	A	-1.4752
139	E	A	-2.7241
140	V	A	-0.7404
141	L	A	-1.0268
142	K	A	-2.2008
143	Q	A	-1.7517
144	C	A	-0.8511
145	R	A	-1.2851
146	L	A	0.1618
147	A	A	-0.4603
148	N	A	-1.1357
149	G	A	-0.4212
150	L	A	-0.1103
151	A	A	-0.1416

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	0.1872	4.1944
4.5	0.1458	4.1944
5.0	0.094	4.1944
5.5	0.0439	4.1944
6.0	0.0064	4.1944
6.5	-0.0123	4.1944
7.0	-0.0111	4.1944
7.5	0.0052	4.1944
8.0	0.0299	4.1944
8.5	0.0598	4.1944
9.0	0.0933	4.1944