NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
633630 |
6cm1   |
30426 | cing | 1-original | 1 | unknown | unknown |
# Restraints file 1: blade2_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
}
#harmonic {
# colvars 357_10methyl
# centers 0
# forceConstant 1.0
#}
harmonic {
colvars 380_10methyl
centers 0
forceConstant 1.0
outputEnergy on
}
#harmonic {
# colvars 389_10methyl
# centers 0
# forceConstant 1.0
# outputEnergy on
#}
harmonic {
colvars 357_5methyl
centers 0
forceConstant 1.0
outputEnergy on
}
harmonic {
colvars 380_5methyl
centers 0
forceConstant 1.0
outputEnergy on
}
harmonic {
colvars 389_5methyl
centers 0
forceConstant 1.0
outputEnergy on
}
harmonic {
colvars 395_5methyl
centers 0
forceConstant 1.0
outputEnergy on
}
harmonic {
colvars 442_5methyl
centers 0
forceConstant 1.0
outputEnergy on
}
harmonic {
colvars BRD_330_NH
centers 0
forceConstant 0.1
}
# harmonic {
# colvars BRD_342_NH
# centers 0
# forceConstant 0.1
#}
harmonic {
colvars BRD_377_NH
centers 0
forceConstant 0.1
}
harmonic {
colvars BRD_379_NH
centers 0
forceConstant 0.1
}
harmonic {
colvars BRD_387_NH
centers 0
forceConstant 0.1
}
harmonic {
colvars BRD_396_NH
centers 0
forceConstant 0.1
}
harmonic {
colvars BRD_428_NH
centers 0
forceConstant 0.1
}
# harmonic {
# colvars BRD_342_NH
# centers 0
# forceConstant 0.1
#}
harmonic {
colvars CSP_330_NH
centers 0
forceConstant 0.1
}
# harmonic {
# colvars CSP_334_NH
# centers 0
# forceConstant 0.1
#}
harmonic {
colvars CSP_386_NH
centers 0
forceConstant 0.1
}
harmonic {
colvars CSP_387_NH
centers 0
forceConstant 0.1
}
#harmonic {
# colvars CSP_422_NH
# centers 0
# forceConstant 0.1
#}
#Isoleucine 357 10 Doxyl Methyl--------------------------------------------- Blade 2
#colvar {
# name 357_10methyl
# UpperBoundary 21.18
# LowerBoundary 2.00
# outputVelocity on
# outputTotalForce on
# outputAppliedForce on
#
# distanceXY {
# main {
# atomnumbers { 683 684 685 }
# 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 380 10 Doxyl Methyl------------------------------------------------ Blade 2
colvar {
name 380_10methyl
UpperBoundary 20.36
LowerBoundary 2.00
outputVelocity on
outputTotalForce on
outputAppliedForce on
distanceXY {
main {
atomnumbers { 1055 1056 1057 1059 1060 1061 }
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 389 10 Doxyl Methyl--------------------------------------------- Blade 2
#colvar {
# name 389_10methyl
# UpperBoundary 20.05
# LowerBoundary 2.00
# outputVelocity on
# outputTotalForce on
# outputAppliedForce on
#
# distanceXY {
# main {
# atomnumbers { 1215 1216 1217 1219 1220 1221 }
# 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 493 10 Doxyl Methyl--------------------------------------------- Blade4
#colvar {
# name 493_10methyl
# UpperBoundary 20.40
# LowerBoundary 2.00
# distanceXY {
# main {
# atomnumbers { 9928 9929 9930 9932 9933 9934 }
# 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 )
# }
#}
#Isoleucine 357 5 Doxyl Methyl--------------------------------------------- Blade 2
colvar {
name 357_5methyl
UpperBoundary 21.73
LowerBoundary 2.00
outputVelocity on
outputTotalForce on
outputAppliedForce on
distanceXY {
main {
atomnumbers { 683 684 685 }
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 380 5 Doxyl Methyl--------------------------------------------- Blade 2
colvar {
name 380_5methyl
UpperBoundary 19.74
LowerBoundary 2.00
outputVelocity on
outputTotalForce on
outputAppliedForce on
distanceXY {
main {
atomnumbers { 1055 1056 1057 1059 1060 1061 }
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 389 5 Doxyl Methyl--------------------------------------------- Blade 2
colvar {
name 389_5methyl
UpperBoundary 20.05
LowerBoundary 2.00
outputVelocity on
outputTotalForce on
outputAppliedForce on
distanceXY {
main {
atomnumbers { 1216 1217 1218 1220 1221 1222 }
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 )
}
}
#Leucine 395 5 Doxyl Methyl--------------------------------------------- Blade 2
colvar {
name 395_5methyl
UpperBoundary 21.71
LowerBoundary 2.00
outputVelocity on
outputTotalForce on
outputAppliedForce on
distanceXY {
main {
atomnumbers { 1302 1303 1304 1306 1307 1308 }
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 )
}
}
#Leucine 442 5 Doxyl Methyl--------------------------------------------- Blade 2
colvar {
name 442_5methyl
UpperBoundary 21.07
LowerBoundary 2.00
outputVelocity on
outputTotalForce on
outputAppliedForce on
distanceXY {
main {
atomnumbers { 2085 2086 2087 2089 2090 2091 }
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 473 5 Doxyl Methyl--------------------------------------------- Blade 4
#colvar {
# name 473_5methyl
# UpperBoundary 22.06
# LowerBoundary 2.00
# distanceXY {
# main {
# atomnumbers { 9956 9957 9958 9960 9961 9962 }
# 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 19.27
# LowerBoundary 2.00
# distanceXY {
# main {
# atomnumbers { 9928 9929 9930 9932 9933 9934 }
# 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 )
# }
#}
# ______________________________________________BROADENINGS____________________________________________________________________________
#BRD_330_NH--------------------------------------------- Blade 2
colvar {
name BRD_330_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 202 }
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 )
}
}
#BRD_342_NH--------------------------------------------- Blade 2
#colvar {
# name BRD_342_NH
# UpperBoundary 22.00
# LowerBoundary 2.00
# distanceXY {
# main {
# atomnumbers { 426 }
# 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 )
# }
#}
#
#BRD_377_NH--------------------------------------------- Blade 2
colvar {
name BRD_377_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 1000 }
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 )
}
}
#BRD_379_NH--------------------------------------------- Blade 2
colvar {
name BRD_379_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 1029 }
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 )
}
}
#BRD_387_NH--------------------------------------------- Blade 2
colvar {
name BRD_387_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 1168 }
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 )
}
}
#BRD_396_NH--------------------------------------------- Blade 2
colvar {
name BRD_396_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 1312 }
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 )
}
}
#BRD_428_NH--------------------------------------------- Blade 2
colvar {
name BRD_428_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 1818 }
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_________________________________________________________________________
# 330NH--------------------------------------------- Blade 2
colvar {
name CSP_330_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 202 }
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_334_NH--------------------------------------------- Blade 2
#colvar {
# name CSP_334_NH
# UpperBoundary 22.00
# LowerBoundary 2.00
# distanceXY {
# main {
# atomnumbers { 265 }
# 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_386_NH--------------------------------------------- Blade 2
colvar {
name CSP_386_NH
UpperBoundary 22.00
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 1146 }
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_387_NH--------------------------------------------- Blade 2
colvar {
name CSP_387_NH
UpperBoundary 22
LowerBoundary 2.00
distanceXY {
main {
atomnumbers { 1168 }
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_422_NH---------------------------------------------Blade 2
#colvar {
# name CSP_422_NH
# UpperBoundary 22
# LowerBoundary 2.00
# distanceXY {
# main {
# atomnumbers { 1730 }
# 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_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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