NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id bmrb_id cing stage position program type
633625 6clz 30425 cing 1-original 1 unknown unknown 

# Restraints file 1: blade4_FC21.col
#
# protein backbone/sidechain RMSD restraint
#

Colvarstrajfrequency    1000
Colvarsrestartfrequency 1000

colvar {
   name bb_rmsd
   rmsd {
       atoms {
          atomsFile          restraints/bb_rmsd.ref
          atomsCol           B
          atomsColValue      1.0
       }
       refPositionsFile      restraints/bb_rmsd.ref
       refPositionsCol       B
       refPositionsColValue  1.0
   }
}

harmonic {
   colvars bb_rmsd
   centers 0
   forceConstant 1.0
}

colvar {
    name sc_rmsd
    rmsd {
       atoms {
          atomsFile          restraints/sc_rmsd.ref
          atomsCol           B
          atomsColValue      1.0
       }
       refPositionsFile      restraints/sc_rmsd.ref
       refPositionsCol       B
       refPositionsColValue  1.0
    }
}

harmonic {
  colvars sc_rmsd
  centers 0
  forceConstant 0.1
}
# ---------Restraint Harmonic
harmonic {
  colvars 493_10methyl
  centers 0
  forceConstant 1.0
   outputEnergy on
}
harmonic {
  colvars 473_5methyl
  centers 0
  forceConstant 1.0
   outputEnergy on
}
harmonic {
  colvars 493_5methyl
  centers 0
  forceConstant 1.0
   outputEnergy on
}

harmonic {
  colvars CSP_445_NH
  centers 0
  forceConstant 0.1
}
harmonic {
  colvars CSP_459_NH
  centers 0
  forceConstant 0.1
}
harmonic {
  colvars CSP_489_NH
  centers 0
  forceConstant 0.1
}
harmonic {
  colvars CSP_499_NH
  centers 0
  forceConstant 0.1
}

#Valine 493 10 Doxyl Methyl--------------------------------------------- Blade4
colvar {
	name 493_10methyl
	UpperBoundary 19.56
	LowerBoundary 2.00
	distanceXY {
		main {
		atomnumbers { 2932 2933 2934 2936 2937 2938 }
         	atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
		ref {
    		atomnumbers { 32485 32603 32721 32839 32957 33075 33193 33311 33429 33547 33665 33783 33901 34019 34137 34255 34373 34491 34609 34727 34845 34963 35081 35199 35317 35435 35559 35671 35789 35907 }
		atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
	axis (0.0, 0.0, 1.0 )
	}
}

#Valine 473 5 Doxyl Methyl--------------------------------------------- Blade 4
colvar {
	name 473_5methyl
	UpperBoundary 22.06
	LowerBoundary 2.00
	distanceXY {
		main {
		atomnumbers { 2560 2561 2562 2564 2565 2566}
         	atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
		ref {
    		atomnumbers { 32470 32588 32706 32824 32942 33060 33178 33296 33414 33532 33650 33768 33886 34004 34122 34240 34358 34476 34594 34712 34830 34948 35066 35184 35302 35420 35544 35656 35774 35892 }
		atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
	axis (0.0, 0.0, 1.0 )
	}
}

#Valine 493 5 Doxyl Methyl--------------------------------------------- Blade 4
colvar {
	name 493_5methyl
	UpperBoundary 19.41
	LowerBoundary 2.00
	distanceXY {
		main {
		atomnumbers { 2932 2933 2934 2936 2937 2938 }
         	atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
		ref {
    		atomnumbers { 32470 32588 32706 32824 32942 33060 33178 33296 33414 33532 33650 33768 33886 34004 34122 34240 34358 34476 34594 34712 34830 34948 35066 35184 35302 35420 35544 35656 35774 35892 }
		atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
	axis (0.0, 0.0, 1.0 )
	}
}

#CSP_445_NH-----------------------------------------------------------Blade 2
colvar {
	name CSP_445_NH
	UpperBoundary 22.00
	LowerBoundary 2.00
	distanceXY {
		main {
		atomnumbers { 2129 }
         	atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
		ref {
    		atomnumbers { 32265 32383 32501 32619 32737 32855 32973 33091 33209 33327 33445 33563 33681 33799 33917 34035 34153 34271 34389 34507 34625 34743 34861 34979 35097 35215 35339 35451 35569 35687 }
		atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
	axis (0.0, 0.0, 1.0 )
	}
}

#CSP_459_NH---------------------------------------------Blade 4
colvar {
	name CSP_459_NH
	UpperBoundary 22.00
	LowerBoundary 2.00
	distanceXY {
		main {
		atomnumbers { 2357 }
         	atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
		ref {
    		atomnumbers { 32265 32383 32501 32619 32737 32855 32973 33091 33209 33327 33445 33563 33681 33799 33917 34035 34153 34271 34389 34507 34625 34743 34861 34979 35097 35215 35339 35451 35569 35687 }
		atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
	axis (0.0, 0.0, 1.0 )
	}
}

#CSP_489_NH--------------------------------------------- -Blade 4
colvar {
	name CSP_489_NH
	UpperBoundary 18.07
	LowerBoundary 2.00
	distanceXY {
		main {
		atomnumbers { 2846 }
	       	atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
		ref {
    		atomnumbers { 32265 32383 32501 32619 32737 32855 32973 33091 33209 33327 33445 33563 33681 33799 33917 34035 34153 34271 34389 34507 34625 34743 34861 34979 35097 35215 35339 35451 35569 35687 }
		atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
	axis (0.0, 0.0, 1.0 )
	}
}

#CSP_499_NH----------------------------------------------Blade 4
colvar {
	name CSP_499_NH
	UpperBoundary 22.00
	LowerBoundary 2.00
	distanceXY {
		main {
		atomnumbers { 3013 }
         	atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
          	atomsColValue      1.0
		}
		ref {
    		atomnumbers { 32265 32383 32501 32619 32737 32855 32973 33091 33209 33327 33445 33563 33681 33799 33917 34035 34153 34271 34389 34507 34625 34743 34861 34979 35097 35215 35339 35451 35569 35687 }
		atomsFile          restraints/sc_rmsd.ref
          	atomsCol           B
         	atomsColValue      1.0
		}
	axis (0.0, 0.0, 1.0 )
	}
}

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