Auto-relaxation and I(0) values: Difference between revisions
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in the target function equals the relative weight times the weight ing factor for the corresponding type of constraints. | in the target function equals the relative weight times the weight ing factor for the corresponding type of constraints. | ||
# Specifying both rho and | # Specifying both auto-relaxation (rho) and I(0) | ||
# Assignment, auto-relaxation, I( | # Assignment, auto-relaxation, I(0) | ||
5 SER HA 3.7067 752840293.0085 | 5 SER HA 3.7067 752840293.0085 | ||
6 LYS HD2 3.5576 1260683444.4590 | 6 LYS HD2 3.5576 1260683444.4590 | ||
| Line 24: | Line 24: | ||
7 LEU HA 6.2201 -1.0000 | 7 LEU HA 6.2201 -1.0000 | ||
7 LEU HB2 8.2344 -1.0000 | 7 LEU HB2 8.2344 -1.0000 | ||
# Specifying I(0) only | |||
# Assignment, auto-relaxation, I(0) | |||
5 SER HA -1.0000 752840293.0085 | |||
6 LYS HD2 -1.0000 1260683444.4590 | |||
6 LYS QE -1.0000 2487355750.6458 | |||
7 LEU H -1.0000 438936421.8380 | |||
7 LEU HA -1.0000 224628629.6022 | |||
7 LEU HB2 -1.0000 164972110.8104 | |||
Revision as of 14:28, 17 January 2019
The upper and lower distance limit files are used to enter distance constraints into the program CYANA. For each distance constraint there is a line with the following data: residue number, residue name and atom name of the first and second atom, respectively, the distance limit in Å, and, optionally, the relative weight of the constraint. The default relative weight is 1. Relative weights should be positive. The weight of a constraint in the target function equals the relative weight times the weight ing factor for the corresponding type of constraints.
# Specifying both auto-relaxation (rho) and I(0) # Assignment, auto-relaxation, I(0) 5 SER HA 3.7067 752840293.0085 6 LYS HD2 3.5576 1260683444.4590 6 LYS QE 2.6034 2487355750.6458 7 LEU H 5.0151 438936421.8380 7 LEU HA 6.2201 224628629.6022 7 LEU HB2 8.2344 164972110.8104
# Specifying rho only # Assignment, auto-relaxation, I(0)) 5 SER HA 3.7067 -1.0000 6 LYS HD2 3.5576 -1.0000 6 LYS QE 2.6034 -1.0000 7 LEU H 5.0151 -1.0000 7 LEU HA 6.2201 -1.0000 7 LEU HB2 8.2344 -1.0000
# Specifying I(0) only # Assignment, auto-relaxation, I(0) 5 SER HA -1.0000 752840293.0085 6 LYS HD2 -1.0000 1260683444.4590 6 LYS QE -1.0000 2487355750.6458 7 LEU H -1.0000 438936421.8380 7 LEU HA -1.0000 224628629.6022 7 LEU HB2 -1.0000 164972110.8104