1 {% extends "base.html" %}
3 {% load i18n lazysignup_tags %}
7 Input data description:</h4>
11 As input Unres server can use protein sequence given using one letter code
12 (with XX to mark a new chain) or PDB files.
14 Only standard codes of aminoacids are recognized in PDB files.
16 Unres server requires input PDB files with continuous (without breaks)
17 protein chains. PDB files with gaps in the structure have to be first prepared
18 by filling up all missing residues. There is a plan to add such service to
19 the UNRES server but currently, a user has to model missing fragment using
20 external software or online servers (for example Modeller software, Modloop
23 Disulfide bonds are read from PDB based on SSBOND records and for multichain
24 protein proper chain records are necessary. See example:
26 SSBOND 1 CYS C 107 CYS C 138
27 SSBOND 2 CYS C 124 CYS C 139
28 SSBOND 3 CYS C 137 CYS C 149
29 SSBOND 4 CYS D 107 CYS D 138
30 SSBOND 5 CYS D 124 CYS D 139
31 SSBOND 6 CYS D 137 CYS D 149
33 <li> A protein structure with disulfide bonds and no corresponding
34 SSBOND records will result in clashes and a very high energy
35 which can crash calculations.
37 TER records in PDB file are read to recognize chain's ends.
39 Distance distribution (from SAXS experiment) can be added for MREMD
40 simulation in advanced mode. First column distance in Angstroms, second column
41 distribution function value (separated by space).
43 Secondary structure restraints can be added to MD and MREMD
44 simulation in advanced mode. Sequence of letters H,E and C or - for each
45 residue is used to input helical, extended and no restraints, respectively.