Project ID: plumID:24.007
Source: plumed.dat
Originally used with PLUMED version: 2.9
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
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###################### #plumed.dat for SWISH# ###################### #RESTART ##################### ### RESTRAINT CMAP ### #####################MOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=./1jwp_cmap.pdb The MOLINFO action with label calculates somethinga file in pdb format containing a reference structureINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=./1jwp_cmap.dat # The command: # INCLUDE FILE=./1jwp_cmap.dat # ensures PLUMED loads the contents of the file called ./1jwp_cmap.dat # The contents of this file are shown below (click the red comment to hide them). The INCLUDE action with label ./1jwp_cmap.dat calculates somethingfile to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=14,4032the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.845A reference value for a given contact, by default is 0SWITCH1={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # HID26-CG HID289-CGThe switching functions to use for each of the contacts in your mapATOMS2=28,518the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.570A reference value for a given contact, by default is 0SWITCH2={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO27-CG GLU58-CDThe switching functions to use for each of the contacts in your mapATOMS3=57,3958the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.806A reference value for a given contact, by default is 0SWITCH3={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR29-CB SER285-CBThe switching functions to use for each of the contacts in your mapATOMS4=57,4032the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.408A reference value for a given contact, by default is 0SWITCH4={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR29-CB HID289-CGThe switching functions to use for each of the contacts in your mapATOMS5=74,518the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.826A reference value for a given contact, by default is 0SWITCH5={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU30-CG GLU58-CDThe switching functions to use for each of the contacts in your mapATOMS6=115,221the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.589A reference value for a given contact, by default is 0SWITCH6={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS32-CE GLN39-CDThe switching functions to use for each of the contacts in your mapATOMS7=115,3867the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.832A reference value for a given contact, by default is 0SWITCH7={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS32-CE GLN278-CDThe switching functions to use for each of the contacts in your mapATOMS8=115,3913the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.437A reference value for a given contact, by default is 0SWITCH8={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS32-CE GLU281-CDThe switching functions to use for each of the contacts in your mapATOMS9=115,3928the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.760A reference value for a given contact, by default is 0SWITCH9={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS32-CE ILE282-CG1The switching functions to use for each of the contacts in your mapATOMS10=128,292the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.459A reference value for a given contact, by default is 0SWITCH10={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL33-CB VAL44-CBThe switching functions to use for each of the contacts in your mapATOMS11=128,318the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.683A reference value for a given contact, by default is 0SWITCH11={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL33-CB TYR46-CGThe switching functions to use for each of the contacts in your mapATOMS12=128,541the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.664A reference value for a given contact, by default is 0SWITCH12={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL33-CB PHE60-CGThe switching functions to use for each of the contacts in your mapATOMS13=128,3928the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.688A reference value for a given contact, by default is 0SWITCH13={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL33-CB ILE282-CG1The switching functions to use for each of the contacts in your mapATOMS14=169,3867the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.404A reference value for a given contact, by default is 0SWITCH14={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP35-CG GLN278-CDThe switching functions to use for each of the contacts in your mapATOMS15=176,292the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.410A reference value for a given contact, by default is 0SWITCH15={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA36-CA VAL44-CBThe switching functions to use for each of the contacts in your mapATOMS16=176,3867the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.859A reference value for a given contact, by default is 0SWITCH16={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA36-CA GLN278-CDThe switching functions to use for each of the contacts in your mapATOMS17=176,3928the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.412A reference value for a given contact, by default is 0SWITCH17={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA36-CA ILE282-CG1The switching functions to use for each of the contacts in your mapATOMS18=194,256the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.389A reference value for a given contact, by default is 0SWITCH18={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU37-CD ALA42-CAThe switching functions to use for each of the contacts in your mapATOMS19=194,292the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.774A reference value for a given contact, by default is 0SWITCH19={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU37-CD VAL44-CBThe switching functions to use for each of the contacts in your mapATOMS20=194,541the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.446A reference value for a given contact, by default is 0SWITCH20={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU37-CD PHE60-CGThe switching functions to use for each of the contacts in your mapATOMS21=194,569the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.839A reference value for a given contact, by default is 0SWITCH21={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU37-CD ARG61-CZThe switching functions to use for each of the contacts in your mapATOMS22=221,3867the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.922A reference value for a given contact, by default is 0SWITCH22={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLN39-CD GLN278-CDThe switching functions to use for each of the contacts in your mapATOMS23=235,3668the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.388A reference value for a given contact, by default is 0SWITCH23={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU40-CG THR265-CBThe switching functions to use for each of the contacts in your mapATOMS24=235,3703the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.694A reference value for a given contact, by default is 0SWITCH24={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU40-CG SER268-CBThe switching functions to use for each of the contacts in your mapATOMS25=235,3867the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.645A reference value for a given contact, by default is 0SWITCH25={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU40-CG GLN278-CDThe switching functions to use for each of the contacts in your mapATOMS26=249,3703the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.421A reference value for a given contact, by default is 0SWITCH26={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY41-CA SER268-CBThe switching functions to use for each of the contacts in your mapATOMS27=256,3694the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.593A reference value for a given contact, by default is 0SWITCH27={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA42-CA GLY267-CAThe switching functions to use for each of the contacts in your mapATOMS28=256,3703the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.670A reference value for a given contact, by default is 0SWITCH28={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA42-CA SER268-CBThe switching functions to use for each of the contacts in your mapATOMS29=279,617the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.592A reference value for a given contact, by default is 0SWITCH29={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG43-CZ GLU64-CDThe switching functions to use for each of the contacts in your mapATOMS30=279,653the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.697A reference value for a given contact, by default is 0SWITCH30={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG43-CZ PHE66-CGThe switching functions to use for each of the contacts in your mapATOMS31=279,3682the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.448A reference value for a given contact, by default is 0SWITCH31={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG43-CZ THR266-CBThe switching functions to use for each of the contacts in your mapATOMS32=292,3668the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.733A reference value for a given contact, by default is 0SWITCH32={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL44-CB THR265-CBThe switching functions to use for each of the contacts in your mapATOMS33=306,541the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.469A reference value for a given contact, by default is 0SWITCH33={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY45-CA PHE60-CGThe switching functions to use for each of the contacts in your mapATOMS34=306,653the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.562A reference value for a given contact, by default is 0SWITCH34={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY45-CA PHE66-CGThe switching functions to use for each of the contacts in your mapATOMS35=306,2450the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.895A reference value for a given contact, by default is 0SWITCH35={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY45-CA PRO183-CGThe switching functions to use for each of the contacts in your mapATOMS36=318,3634the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.674A reference value for a given contact, by default is 0SWITCH36={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TYR46-CG ILE263-CG1The switching functions to use for each of the contacts in your mapATOMS37=342,480the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.668A reference value for a given contact, by default is 0SWITCH37={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE47-CG1 ILE56-CG1The switching functions to use for each of the contacts in your mapATOMS38=342,527the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.871A reference value for a given contact, by default is 0SWITCH38={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE47-CG1 SER59-CBThe switching functions to use for each of the contacts in your mapATOMS39=342,2462the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.629A reference value for a given contact, by default is 0SWITCH39={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE47-CG1 ALA184-CAThe switching functions to use for each of the contacts in your mapATOMS40=361,496the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.723A reference value for a given contact, by default is 0SWITCH40={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU48-CD LEU57-CGThe switching functions to use for each of the contacts in your mapATOMS41=361,3564the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.701A reference value for a given contact, by default is 0SWITCH41={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU48-CD ARG259-CZThe switching functions to use for each of the contacts in your mapATOMS42=361,3972the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.436A reference value for a given contact, by default is 0SWITCH42={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU48-CD LEU286-CGThe switching functions to use for each of the contacts in your mapATOMS43=373,443the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.836A reference value for a given contact, by default is 0SWITCH43={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU49-CG GLY54-CAThe switching functions to use for each of the contacts in your mapATOMS44=373,480the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.513A reference value for a given contact, by default is 0SWITCH44={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU49-CG ILE56-CG1The switching functions to use for each of the contacts in your mapATOMS45=373,2499the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.434A reference value for a given contact, by default is 0SWITCH45={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU49-CG ALA187-CAThe switching functions to use for each of the contacts in your mapATOMS46=373,3583the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.418A reference value for a given contact, by default is 0SWITCH46={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU49-CG ILE260-CG1The switching functions to use for each of the contacts in your mapATOMS47=392,496the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.514A reference value for a given contact, by default is 0SWITCH47={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP50-CG LEU57-CGThe switching functions to use for each of the contacts in your mapATOMS48=404,2642the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.619A reference value for a given contact, by default is 0SWITCH48={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU51-CG THR195-CBThe switching functions to use for each of the contacts in your mapATOMS49=404,3528the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.480A reference value for a given contact, by default is 0SWITCH49={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU51-CG PRO257-CGThe switching functions to use for each of the contacts in your mapATOMS50=404,3583the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.636A reference value for a given contact, by default is 0SWITCH50={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU51-CG ILE260-CG1The switching functions to use for each of the contacts in your mapATOMS51=443,2569the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.893A reference value for a given contact, by default is 0SWITCH51={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY54-CA ARG191-CZThe switching functions to use for each of the contacts in your mapATOMS52=496,3564the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.524A reference value for a given contact, by default is 0SWITCH52={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU57-CG ARG259-CZThe switching functions to use for each of the contacts in your mapATOMS53=637,2063the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.660A reference value for a given contact, by default is 0SWITCH53={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG65-CZ VAL159-CBThe switching functions to use for each of the contacts in your mapATOMS54=637,2363the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.771A reference value for a given contact, by default is 0SWITCH54={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG65-CZ GLU177-CDThe switching functions to use for each of the contacts in your mapATOMS55=637,2408the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.577A reference value for a given contact, by default is 0SWITCH55={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG65-CZ THR180-CBThe switching functions to use for each of the contacts in your mapATOMS56=653,2450the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.556A reference value for a given contact, by default is 0SWITCH56={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE66-CG PRO183-CGThe switching functions to use for each of the contacts in your mapATOMS57=653,3650the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.814A reference value for a given contact, by default is 0SWITCH57={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE66-CG TYR264-CGThe switching functions to use for each of the contacts in your mapATOMS58=653,3682the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.482A reference value for a given contact, by default is 0SWITCH58={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE66-CG THR266-CBThe switching functions to use for each of the contacts in your mapATOMS59=670,2286the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.891A reference value for a given contact, by default is 0SWITCH59={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO67-CG ALA172-CAThe switching functions to use for each of the contacts in your mapATOMS60=670,2408the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.429A reference value for a given contact, by default is 0SWITCH60={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO67-CG THR180-CBThe switching functions to use for each of the contacts in your mapATOMS61=670,3347the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.741A reference value for a given contact, by default is 0SWITCH61={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO67-CG SER243-CBThe switching functions to use for each of the contacts in your mapATOMS62=670,3682the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.764A reference value for a given contact, by default is 0SWITCH62={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO67-CG THR266-CBThe switching functions to use for each of the contacts in your mapATOMS63=690,804the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.615A reference value for a given contact, by default is 0SWITCH63={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET68-SD LEU75-CGThe switching functions to use for each of the contacts in your mapATOMS64=690,2079the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.649A reference value for a given contact, by default is 0SWITCH64={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET68-SD THR160-CBThe switching functions to use for each of the contacts in your mapATOMS65=690,2422the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.840A reference value for a given contact, by default is 0SWITCH65={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET68-SD THR181-CBThe switching functions to use for each of the contacts in your mapATOMS66=690,2490the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.514A reference value for a given contact, by default is 0SWITCH66={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET68-SD MET186-SDThe switching functions to use for each of the contacts in your mapATOMS67=707,3275the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.752A reference value for a given contact, by default is 0SWITCH67={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET69-SD GLY236-CAThe switching functions to use for each of the contacts in your mapATOMS68=707,3282the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.912A reference value for a given contact, by default is 0SWITCH68={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET69-SD ALA237-CAThe switching functions to use for each of the contacts in your mapATOMS69=707,3292the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.820A reference value for a given contact, by default is 0SWITCH69={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET69-SD GLY238-CAThe switching functions to use for each of the contacts in your mapATOMS70=707,3347the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.939A reference value for a given contact, by default is 0SWITCH70={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET69-SD SER243-CBThe switching functions to use for each of the contacts in your mapATOMS71=707,3380the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.580A reference value for a given contact, by default is 0SWITCH71={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET69-SD GLY245-CAThe switching functions to use for each of the contacts in your mapATOMS72=718,1643the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.764A reference value for a given contact, by default is 0SWITCH72={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER70-CB SER130-CBThe switching functions to use for each of the contacts in your mapATOMS73=718,3253the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.874A reference value for a given contact, by default is 0SWITCH73={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER70-CB LYS234-CEThe switching functions to use for each of the contacts in your mapATOMS74=718,3275the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.844A reference value for a given contact, by default is 0SWITCH74={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER70-CB GLY236-CAThe switching functions to use for each of the contacts in your mapATOMS75=729,2490the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.544A reference value for a given contact, by default is 0SWITCH75={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR71-CB MET186-SDThe switching functions to use for each of the contacts in your mapATOMS76=729,3275the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.456A reference value for a given contact, by default is 0SWITCH76={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR71-CB GLY236-CAThe switching functions to use for each of the contacts in your mapATOMS77=729,3414the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.733A reference value for a given contact, by default is 0SWITCH77={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR71-CB ILE247-CG1The switching functions to use for each of the contacts in your mapATOMS78=746,2120the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.651A reference value for a given contact, by default is 0SWITCH78={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE72-CG LEU162-CGThe switching functions to use for each of the contacts in your mapATOMS79=746,2243the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.413A reference value for a given contact, by default is 0SWITCH79={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE72-CG LEU169-CGThe switching functions to use for each of the contacts in your mapATOMS80=772,1581the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.577A reference value for a given contact, by default is 0SWITCH80={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS73-CE ALA126-CAThe switching functions to use for each of the contacts in your mapATOMS81=772,1643the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.605A reference value for a given contact, by default is 0SWITCH81={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS73-CE SER130-CBThe switching functions to use for each of the contacts in your mapATOMS82=772,1669the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.639A reference value for a given contact, by default is 0SWITCH82={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS73-CE ASN132-CGThe switching functions to use for each of the contacts in your mapATOMS83=772,1702the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.580A reference value for a given contact, by default is 0SWITCH83={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS73-CE ALA135-CAThe switching functions to use for each of the contacts in your mapATOMS84=772,2202the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.814A reference value for a given contact, by default is 0SWITCH84={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS73-CE GLU166-CDThe switching functions to use for each of the contacts in your mapATOMS85=772,3253the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.588A reference value for a given contact, by default is 0SWITCH85={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LYS73-CE LYS234-CEThe switching functions to use for each of the contacts in your mapATOMS86=785,1599the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.581A reference value for a given contact, by default is 0SWITCH86={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL74-CB ILE127-CG1The switching functions to use for each of the contacts in your mapATOMS87=785,2831the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.463A reference value for a given contact, by default is 0SWITCH87={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL74-CB LEU207-CGThe switching functions to use for each of the contacts in your mapATOMS88=785,2908the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.771A reference value for a given contact, by default is 0SWITCH88={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL74-CB MET211-SDThe switching functions to use for each of the contacts in your mapATOMS89=785,3414the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.577A reference value for a given contact, by default is 0SWITCH89={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL74-CB ILE247-CG1The switching functions to use for each of the contacts in your mapATOMS90=804,1963the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.521A reference value for a given contact, by default is 0SWITCH90={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU75-CG LEU152-CGThe switching functions to use for each of the contacts in your mapATOMS91=804,2490the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.810A reference value for a given contact, by default is 0SWITCH91={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU75-CG MET186-SDThe switching functions to use for each of the contacts in your mapATOMS92=804,2525the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.449A reference value for a given contact, by default is 0SWITCH92={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU75-CG THR189-CBThe switching functions to use for each of the contacts in your mapATOMS93=823,1702the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.520A reference value for a given contact, by default is 0SWITCH93={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU76-CG ALA135-CAThe switching functions to use for each of the contacts in your mapATOMS94=823,1750the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.633A reference value for a given contact, by default is 0SWITCH94={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU76-CG LEU138-CGThe switching functions to use for each of the contacts in your mapATOMS95=823,1769the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.715A reference value for a given contact, by default is 0SWITCH95={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU76-CG LEU139-CGThe switching functions to use for each of the contacts in your mapATOMS96=823,1819the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.408A reference value for a given contact, by default is 0SWITCH96={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU76-CG ILE142-CG1The switching functions to use for each of the contacts in your mapATOMS97=823,1900the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.385A reference value for a given contact, by default is 0SWITCH97={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU76-CG LEU148-CGThe switching functions to use for each of the contacts in your mapATOMS98=839,1552the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.867A reference value for a given contact, by default is 0SWITCH98={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # CYS77-CB CYS123-CBThe switching functions to use for each of the contacts in your mapATOMS99=839,1599the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.716A reference value for a given contact, by default is 0SWITCH99={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # CYS77-CB ILE127-CG1The switching functions to use for each of the contacts in your mapATOMS100=839,2831the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.454A reference value for a given contact, by default is 0SWITCH100={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # CYS77-CB LEU207-CGThe switching functions to use for each of the contacts in your mapATOMS101=847,2607the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.610A reference value for a given contact, by default is 0SWITCH101={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY78-CA LEU193-CGThe switching functions to use for each of the contacts in your mapATOMS102=847,2700the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.535A reference value for a given contact, by default is 0SWITCH102={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY78-CA LEU199-CGThe switching functions to use for each of the contacts in your mapATOMS103=847,2831the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.602A reference value for a given contact, by default is 0SWITCH103={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY78-CA LEU207-CGThe switching functions to use for each of the contacts in your mapATOMS104=854,1943the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.825A reference value for a given contact, by default is 0SWITCH104={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA79-CA PHE151-CGThe switching functions to use for each of the contacts in your mapATOMS105=885,1033the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.373A reference value for a given contact, by default is 0SWITCH105={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU81-CG LEU91-CGThe switching functions to use for each of the contacts in your mapATOMS106=885,2700the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.444A reference value for a given contact, by default is 0SWITCH106={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU81-CG LEU199-CGThe switching functions to use for each of the contacts in your mapATOMS107=885,2759the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.801A reference value for a given contact, by default is 0SWITCH107={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU81-CG SER203-CBThe switching functions to use for each of the contacts in your mapATOMS108=885,2831the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.390A reference value for a given contact, by default is 0SWITCH108={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU81-CG LEU207-CGThe switching functions to use for each of the contacts in your mapATOMS109=901,1943the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.480A reference value for a given contact, by default is 0SWITCH109={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER82-CB PHE151-CGThe switching functions to use for each of the contacts in your mapATOMS110=901,2700the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.526A reference value for a given contact, by default is 0SWITCH110={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER82-CB LEU199-CGThe switching functions to use for each of the contacts in your mapATOMS111=923,987the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.486A reference value for a given contact, by default is 0SWITCH111={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG83-CZ GLN88-CDThe switching functions to use for each of the contacts in your mapATOMS112=923,1004the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.711A reference value for a given contact, by default is 0SWITCH112={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG83-CZ GLU89-CDThe switching functions to use for each of the contacts in your mapATOMS113=923,1799the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.562A reference value for a given contact, by default is 0SWITCH113={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG83-CZ THR141-CBThe switching functions to use for each of the contacts in your mapATOMS114=936,1033the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.676A reference value for a given contact, by default is 0SWITCH114={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL84-CB LEU91-CGThe switching functions to use for each of the contacts in your mapATOMS115=955,2700the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.470A reference value for a given contact, by default is 0SWITCH115={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP85-CG LEU199-CGThe switching functions to use for each of the contacts in your mapATOMS116=955,2716the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.880A reference value for a given contact, by default is 0SWITCH116={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP85-CG THR200-CBThe switching functions to use for each of the contacts in your mapATOMS117=955,2759the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.852A reference value for a given contact, by default is 0SWITCH117={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP85-CG SER203-CBThe switching functions to use for each of the contacts in your mapATOMS118=1004,1478the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.680A reference value for a given contact, by default is 0SWITCH118={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU89-CD VAL119-CBThe switching functions to use for each of the contacts in your mapATOMS119=1004,1799the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.631A reference value for a given contact, by default is 0SWITCH119={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU89-CD THR141-CBThe switching functions to use for each of the contacts in your mapATOMS120=1033,1478the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.511A reference value for a given contact, by default is 0SWITCH120={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU91-CG VAL119-CBThe switching functions to use for each of the contacts in your mapATOMS121=1033,1505the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.770A reference value for a given contact, by default is 0SWITCH121={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU91-CG ARG120-CZThe switching functions to use for each of the contacts in your mapATOMS122=1047,1464the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.830A reference value for a given contact, by default is 0SWITCH122={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY92-CA THR118-CBThe switching functions to use for each of the contacts in your mapATOMS123=1047,1478the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.426A reference value for a given contact, by default is 0SWITCH123={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY92-CA VAL119-CBThe switching functions to use for each of the contacts in your mapATOMS124=1047,1505the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.639A reference value for a given contact, by default is 0SWITCH124={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY92-CA ARG120-CZThe switching functions to use for each of the contacts in your mapATOMS125=1067,1799the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.595A reference value for a given contact, by default is 0SWITCH125={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG93-CZ THR141-CBThe switching functions to use for each of the contacts in your mapATOMS126=1091,1438the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.463A reference value for a given contact, by default is 0SWITCH126={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG94-CZ GLY116-CAThe switching functions to use for each of the contacts in your mapATOMS127=1091,1464the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.518A reference value for a given contact, by default is 0SWITCH127={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG94-CZ THR118-CBThe switching functions to use for each of the contacts in your mapATOMS128=1091,1524the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.394A reference value for a given contact, by default is 0SWITCH128={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG94-CZ GLU121-CDThe switching functions to use for each of the contacts in your mapATOMS129=1110,1478the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.396A reference value for a given contact, by default is 0SWITCH129={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE95-CG1 VAL119-CBThe switching functions to use for each of the contacts in your mapATOMS130=1110,1536the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.441A reference value for a given contact, by default is 0SWITCH130={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE95-CG1 LEU122-CGThe switching functions to use for each of the contacts in your mapATOMS131=1126,1438the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.608A reference value for a given contact, by default is 0SWITCH131={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # HID96-CG GLY116-CAThe switching functions to use for each of the contacts in your mapATOMS132=1143,1327the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.414A reference value for a given contact, by default is 0SWITCH132={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TYR97-CG THR109-CBThe switching functions to use for each of the contacts in your mapATOMS133=1143,1398the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.375A reference value for a given contact, by default is 0SWITCH133={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TYR97-CG LEU113-CGThe switching functions to use for each of the contacts in your mapATOMS134=1143,1438the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.509A reference value for a given contact, by default is 0SWITCH134={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TYR97-CG GLY116-CAThe switching functions to use for each of the contacts in your mapATOMS135=1143,1731the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.693A reference value for a given contact, by default is 0SWITCH135={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TYR97-CG LEU137-CGThe switching functions to use for each of the contacts in your mapATOMS136=1178,1398the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.544A reference value for a given contact, by default is 0SWITCH136={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLN99-CD LEU113-CGThe switching functions to use for each of the contacts in your mapATOMS137=1206,1731the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.441A reference value for a given contact, by default is 0SWITCH137={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP101-CG LEU137-CGThe switching functions to use for each of the contacts in your mapATOMS138=1218,1327the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.425A reference value for a given contact, by default is 0SWITCH138={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU102-CG THR109-CBThe switching functions to use for each of the contacts in your mapATOMS139=1218,1398the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.651A reference value for a given contact, by default is 0SWITCH139={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU102-CG LEU113-CGThe switching functions to use for each of the contacts in your mapATOMS140=1218,1680the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.566A reference value for a given contact, by default is 0SWITCH140={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU102-CG THR133-CBThe switching functions to use for each of the contacts in your mapATOMS141=1234,1669the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.386A reference value for a given contact, by default is 0SWITCH141={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL103-CB ASN132-CGThe switching functions to use for each of the contacts in your mapATOMS142=1234,1680the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.485A reference value for a given contact, by default is 0SWITCH142={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL103-CB THR133-CBThe switching functions to use for each of the contacts in your mapATOMS143=1234,1717the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.414A reference value for a given contact, by default is 0SWITCH143={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL103-CB ASN136-CGThe switching functions to use for each of the contacts in your mapATOMS144=1234,2211the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.609A reference value for a given contact, by default is 0SWITCH144={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL103-CB PRO167-CGThe switching functions to use for each of the contacts in your mapATOMS145=1256,2211the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.852A reference value for a given contact, by default is 0SWITCH145={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU104-CD PRO167-CGThe switching functions to use for each of the contacts in your mapATOMS146=1268,1643the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.404A reference value for a given contact, by default is 0SWITCH146={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TYR105-CG SER130-CBThe switching functions to use for each of the contacts in your mapATOMS147=1268,1669the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.570A reference value for a given contact, by default is 0SWITCH147={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TYR105-CG ASN132-CGThe switching functions to use for each of the contacts in your mapATOMS148=1286,1657the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.871A reference value for a given contact, by default is 0SWITCH148={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER106-CB ASP131-CGThe switching functions to use for each of the contacts in your mapATOMS149=1286,1680the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.908A reference value for a given contact, by default is 0SWITCH149={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER106-CB THR133-CBThe switching functions to use for each of the contacts in your mapATOMS150=1297,1632the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.555A reference value for a given contact, by default is 0SWITCH150={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO107-CG MET129-SDThe switching functions to use for each of the contacts in your mapATOMS151=1297,1657the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.711A reference value for a given contact, by default is 0SWITCH151={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO107-CG ASP131-CGThe switching functions to use for each of the contacts in your mapATOMS152=1311,1453the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.601A reference value for a given contact, by default is 0SWITCH152={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL108-CB MET117-SDThe switching functions to use for each of the contacts in your mapATOMS153=1311,1571the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.735A reference value for a given contact, by default is 0SWITCH153={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL108-CB ALA125-CAThe switching functions to use for each of the contacts in your mapATOMS154=1311,1657the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.797A reference value for a given contact, by default is 0SWITCH154={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL108-CB ASP131-CGThe switching functions to use for each of the contacts in your mapATOMS155=1327,1453the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.806A reference value for a given contact, by default is 0SWITCH155={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR109-CB MET117-SDThe switching functions to use for each of the contacts in your mapATOMS156=1327,1657the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.857A reference value for a given contact, by default is 0SWITCH156={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR109-CB ASP131-CGThe switching functions to use for each of the contacts in your mapATOMS157=1327,1680the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.876A reference value for a given contact, by default is 0SWITCH157={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR109-CB THR133-CBThe switching functions to use for each of the contacts in your mapATOMS158=1327,1692the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.616A reference value for a given contact, by default is 0SWITCH158={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR109-CB ALA134-CAThe switching functions to use for each of the contacts in your mapATOMS159=1381,1453the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.837A reference value for a given contact, by default is 0SWITCH159={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # HID112-CG MET117-SDThe switching functions to use for each of the contacts in your mapATOMS160=1453,1536the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.723A reference value for a given contact, by default is 0SWITCH160={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET117-SD LEU122-CGThe switching functions to use for each of the contacts in your mapATOMS161=1536,1692the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.637A reference value for a given contact, by default is 0SWITCH161={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU122-CG ALA134-CAThe switching functions to use for each of the contacts in your mapATOMS162=1536,1731the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.417A reference value for a given contact, by default is 0SWITCH162={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU122-CG LEU137-CGThe switching functions to use for each of the contacts in your mapATOMS163=1536,1750the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.670A reference value for a given contact, by default is 0SWITCH163={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU122-CG LEU138-CGThe switching functions to use for each of the contacts in your mapATOMS164=1552,1750the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.513A reference value for a given contact, by default is 0SWITCH164={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # CYS123-CB LEU138-CGThe switching functions to use for each of the contacts in your mapATOMS165=1552,2886the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.891A reference value for a given contact, by default is 0SWITCH165={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # CYS123-CB TRP210-CE2The switching functions to use for each of the contacts in your mapATOMS166=1562,2886the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.688A reference value for a given contact, by default is 0SWITCH166={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER124-CB TRP210-CE2The switching functions to use for each of the contacts in your mapATOMS167=1571,1657the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.528A reference value for a given contact, by default is 0SWITCH167={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA125-CA ASP131-CGThe switching functions to use for each of the contacts in your mapATOMS168=1581,1657the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.445A reference value for a given contact, by default is 0SWITCH168={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA126-CA ASP131-CGThe switching functions to use for each of the contacts in your mapATOMS169=1581,1692the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.511A reference value for a given contact, by default is 0SWITCH169={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA126-CA ALA134-CAThe switching functions to use for each of the contacts in your mapATOMS170=1581,1702the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.494A reference value for a given contact, by default is 0SWITCH170={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA126-CA ALA135-CAThe switching functions to use for each of the contacts in your mapATOMS171=1581,3253the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.418A reference value for a given contact, by default is 0SWITCH171={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA126-CA LYS234-CEThe switching functions to use for each of the contacts in your mapATOMS172=1599,3253the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.600A reference value for a given contact, by default is 0SWITCH172={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE127-CG1 LYS234-CEThe switching functions to use for each of the contacts in your mapATOMS173=1612,2932the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.618A reference value for a given contact, by default is 0SWITCH173={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR128-CB ALA213-CAThe switching functions to use for each of the contacts in your mapATOMS174=1612,2947the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.420A reference value for a given contact, by default is 0SWITCH174={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR128-CB ASP214-CGThe switching functions to use for each of the contacts in your mapATOMS175=1612,2965the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.467A reference value for a given contact, by default is 0SWITCH175={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR128-CB LYS215-CEThe switching functions to use for each of the contacts in your mapATOMS176=1643,2978the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.591A reference value for a given contact, by default is 0SWITCH176={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER130-CB VAL216-CBThe switching functions to use for each of the contacts in your mapATOMS177=1643,3253the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.748A reference value for a given contact, by default is 0SWITCH177={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER130-CB LYS234-CEThe switching functions to use for each of the contacts in your mapATOMS178=1669,2202the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.934A reference value for a given contact, by default is 0SWITCH178={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASN132-CG GLU166-CDThe switching functions to use for each of the contacts in your mapATOMS179=1769,1837the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.599A reference value for a given contact, by default is 0SWITCH179={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU139-CG GLY144-CAThe switching functions to use for each of the contacts in your mapATOMS180=1769,1846the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.598A reference value for a given contact, by default is 0SWITCH180={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU139-CG PRO145-CGThe switching functions to use for each of the contacts in your mapATOMS181=1769,2120the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.410A reference value for a given contact, by default is 0SWITCH181={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU139-CG LEU162-CGThe switching functions to use for each of the contacts in your mapATOMS182=1769,2180the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.410A reference value for a given contact, by default is 0SWITCH182={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU139-CG TRP165-CE2The switching functions to use for each of the contacts in your mapATOMS183=1819,1900the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.377A reference value for a given contact, by default is 0SWITCH183={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE142-CG1 LEU148-CGThe switching functions to use for each of the contacts in your mapATOMS184=1837,2180the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.734A reference value for a given contact, by default is 0SWITCH184={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY144-CA TRP165-CE2The switching functions to use for each of the contacts in your mapATOMS185=1846,2120the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.787A reference value for a given contact, by default is 0SWITCH185={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO145-CG LEU162-CGThe switching functions to use for each of the contacts in your mapATOMS186=1846,2180the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.847A reference value for a given contact, by default is 0SWITCH186={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO145-CG TRP165-CE2The switching functions to use for each of the contacts in your mapATOMS187=1900,2120the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.500A reference value for a given contact, by default is 0SWITCH187={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU148-CG LEU162-CGThe switching functions to use for each of the contacts in your mapATOMS188=1963,2037the atoms involved in each of the contacts you wish to calculateREFERENCE188=0.578A reference value for a given contact, by default is 0SWITCH188={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU152-CG ASP157-CGThe switching functions to use for each of the contacts in your mapATOMS189=1963,2079the atoms involved in each of the contacts you wish to calculateREFERENCE189=0.657A reference value for a given contact, by default is 0SWITCH189={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU152-CG THR160-CBThe switching functions to use for each of the contacts in your mapATOMS190=1982,2049the atoms involved in each of the contacts you wish to calculateREFERENCE190=0.766A reference value for a given contact, by default is 0SWITCH190={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # HID153-CG HID158-CGThe switching functions to use for each of the contacts in your mapATOMS191=2016,2525the atoms involved in each of the contacts you wish to calculateREFERENCE191=0.542A reference value for a given contact, by default is 0SWITCH191={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET155-SD THR189-CBThe switching functions to use for each of the contacts in your mapATOMS192=2016,2607the atoms involved in each of the contacts you wish to calculateREFERENCE192=0.763A reference value for a given contact, by default is 0SWITCH192={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET155-SD LEU193-CGThe switching functions to use for each of the contacts in your mapATOMS193=2016,2681the atoms involved in each of the contacts you wish to calculateREFERENCE193=0.791A reference value for a given contact, by default is 0SWITCH193={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET155-SD LEU198-CGThe switching functions to use for each of the contacts in your mapATOMS194=2025,2591the atoms involved in each of the contacts you wish to calculateREFERENCE194=0.536A reference value for a given contact, by default is 0SWITCH194={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY156-CA LYS192-CEThe switching functions to use for each of the contacts in your mapATOMS195=2037,2472the atoms involved in each of the contacts you wish to calculateREFERENCE195=0.651A reference value for a given contact, by default is 0SWITCH195={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP157-CG ALA185-CAThe switching functions to use for each of the contacts in your mapATOMS196=2037,2525the atoms involved in each of the contacts you wish to calculateREFERENCE196=0.758A reference value for a given contact, by default is 0SWITCH196={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP157-CG THR189-CBThe switching functions to use for each of the contacts in your mapATOMS197=2063,2436the atoms involved in each of the contacts you wish to calculateREFERENCE197=0.511A reference value for a given contact, by default is 0SWITCH197={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL159-CB THR182-CBThe switching functions to use for each of the contacts in your mapATOMS198=2063,2472the atoms involved in each of the contacts you wish to calculateREFERENCE198=0.625A reference value for a given contact, by default is 0SWITCH198={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL159-CB ALA185-CAThe switching functions to use for each of the contacts in your mapATOMS199=2079,2422the atoms involved in each of the contacts you wish to calculateREFERENCE199=0.843A reference value for a given contact, by default is 0SWITCH199={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR160-CB THR181-CBThe switching functions to use for each of the contacts in your mapATOMS200=2104,2363the atoms involved in each of the contacts you wish to calculateREFERENCE200=0.374A reference value for a given contact, by default is 0SWITCH200={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG161-CZ GLU177-CDThe switching functions to use for each of the contacts in your mapATOMS201=2120,2243the atoms involved in each of the contacts you wish to calculateREFERENCE201=0.431A reference value for a given contact, by default is 0SWITCH201={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU162-CG LEU169-CGThe switching functions to use for each of the contacts in your mapATOMS202=2120,2399the atoms involved in each of the contacts you wish to calculateREFERENCE202=0.707A reference value for a given contact, by default is 0SWITCH202={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU162-CG ASP179-CGThe switching functions to use for each of the contacts in your mapATOMS203=2139,2399the atoms involved in each of the contacts you wish to calculateREFERENCE203=0.687A reference value for a given contact, by default is 0SWITCH203={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP163-CG ASP179-CGThe switching functions to use for each of the contacts in your mapATOMS204=2159,2279the atoms involved in each of the contacts you wish to calculateREFERENCE204=0.816A reference value for a given contact, by default is 0SWITCH204={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG164-CZ GLU171-CDThe switching functions to use for each of the contacts in your mapATOMS205=2159,2348the atoms involved in each of the contacts you wish to calculateREFERENCE205=0.479A reference value for a given contact, by default is 0SWITCH205={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG164-CZ ASP176-CGThe switching functions to use for each of the contacts in your mapATOMS206=2159,2383the atoms involved in each of the contacts you wish to calculateREFERENCE206=0.904A reference value for a given contact, by default is 0SWITCH206={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG164-CZ ARG178-CZThe switching functions to use for each of the contacts in your mapATOMS207=2159,2399the atoms involved in each of the contacts you wish to calculateREFERENCE207=0.736A reference value for a given contact, by default is 0SWITCH207={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG164-CZ ASP179-CGThe switching functions to use for each of the contacts in your mapATOMS208=2243,2399the atoms involved in each of the contacts you wish to calculateREFERENCE208=0.631A reference value for a given contact, by default is 0SWITCH208={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU169-CG ASP179-CGThe switching functions to use for each of the contacts in your mapATOMS209=2262,3292the atoms involved in each of the contacts you wish to calculateREFERENCE209=0.726A reference value for a given contact, by default is 0SWITCH209={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASN170-CG GLY238-CAThe switching functions to use for each of the contacts in your mapATOMS210=2279,3307the atoms involved in each of the contacts you wish to calculateREFERENCE210=0.383A reference value for a given contact, by default is 0SWITCH210={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU171-CD GLU240-CDThe switching functions to use for each of the contacts in your mapATOMS211=2286,3347the atoms involved in each of the contacts you wish to calculateREFERENCE211=0.464A reference value for a given contact, by default is 0SWITCH211={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA172-CA SER243-CBThe switching functions to use for each of the contacts in your mapATOMS212=2304,2383the atoms involved in each of the contacts you wish to calculateREFERENCE212=0.375A reference value for a given contact, by default is 0SWITCH212={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE173-CG1 ARG178-CZThe switching functions to use for each of the contacts in your mapATOMS213=2304,3327the atoms involved in each of the contacts you wish to calculateREFERENCE213=0.538A reference value for a given contact, by default is 0SWITCH213={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE173-CG1 ARG241-CZThe switching functions to use for each of the contacts in your mapATOMS214=2317,3327the atoms involved in each of the contacts you wish to calculateREFERENCE214=0.716A reference value for a given contact, by default is 0SWITCH214={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO174-CG ARG241-CZThe switching functions to use for each of the contacts in your mapATOMS215=2422,2490the atoms involved in each of the contacts you wish to calculateREFERENCE215=0.528A reference value for a given contact, by default is 0SWITCH215={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # THR181-CB MET186-SDThe switching functions to use for each of the contacts in your mapATOMS216=2450,3612the atoms involved in each of the contacts you wish to calculateREFERENCE216=0.488A reference value for a given contact, by default is 0SWITCH216={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO183-CG VAL262-CBThe switching functions to use for each of the contacts in your mapATOMS217=2450,3650the atoms involved in each of the contacts you wish to calculateREFERENCE217=0.552A reference value for a given contact, by default is 0SWITCH217={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO183-CG TYR264-CGThe switching functions to use for each of the contacts in your mapATOMS218=2490,3414the atoms involved in each of the contacts you wish to calculateREFERENCE218=0.603A reference value for a given contact, by default is 0SWITCH218={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET186-SD ILE247-CG1The switching functions to use for each of the contacts in your mapATOMS219=2499,3583the atoms involved in each of the contacts you wish to calculateREFERENCE219=0.452A reference value for a given contact, by default is 0SWITCH219={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA187-CA ILE260-CG1The switching functions to use for each of the contacts in your mapATOMS220=2499,3612the atoms involved in each of the contacts you wish to calculateREFERENCE220=0.632A reference value for a given contact, by default is 0SWITCH220={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA187-CA VAL262-CBThe switching functions to use for each of the contacts in your mapATOMS221=2542,2908the atoms involved in each of the contacts you wish to calculateREFERENCE221=0.566A reference value for a given contact, by default is 0SWITCH221={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU190-CG MET211-SDThe switching functions to use for each of the contacts in your mapATOMS222=2542,3414the atoms involved in each of the contacts you wish to calculateREFERENCE222=0.535A reference value for a given contact, by default is 0SWITCH222={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU190-CG ILE247-CG1The switching functions to use for each of the contacts in your mapATOMS223=2542,3583the atoms involved in each of the contacts you wish to calculateREFERENCE223=0.745A reference value for a given contact, by default is 0SWITCH223={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU190-CG ILE260-CG1The switching functions to use for each of the contacts in your mapATOMS224=2607,2681the atoms involved in each of the contacts you wish to calculateREFERENCE224=0.496A reference value for a given contact, by default is 0SWITCH224={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU193-CG LEU198-CGThe switching functions to use for each of the contacts in your mapATOMS225=2607,2700the atoms involved in each of the contacts you wish to calculateREFERENCE225=0.422A reference value for a given contact, by default is 0SWITCH225={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU193-CG LEU199-CGThe switching functions to use for each of the contacts in your mapATOMS226=2626,2831the atoms involved in each of the contacts you wish to calculateREFERENCE226=0.491A reference value for a given contact, by default is 0SWITCH226={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU194-CG LEU207-CGThe switching functions to use for each of the contacts in your mapATOMS227=2626,2853the atoms involved in each of the contacts you wish to calculateREFERENCE227=0.800A reference value for a given contact, by default is 0SWITCH227={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU194-CG ILE208-CG1The switching functions to use for each of the contacts in your mapATOMS228=2626,2908the atoms involved in each of the contacts you wish to calculateREFERENCE228=0.613A reference value for a given contact, by default is 0SWITCH228={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU194-CG MET211-SDThe switching functions to use for each of the contacts in your mapATOMS229=2654,2781the atoms involved in each of the contacts you wish to calculateREFERENCE229=0.606A reference value for a given contact, by default is 0SWITCH229={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY196-CA ARG204-CZThe switching functions to use for each of the contacts in your mapATOMS230=2908,3219the atoms involved in each of the contacts you wish to calculateREFERENCE230=0.496A reference value for a given contact, by default is 0SWITCH230={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET211-SD ALA232-CAThe switching functions to use for each of the contacts in your mapATOMS231=2908,3414the atoms involved in each of the contacts you wish to calculateREFERENCE231=0.432A reference value for a given contact, by default is 0SWITCH231={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # MET211-SD ILE247-CG1The switching functions to use for each of the contacts in your mapATOMS232=2925,3185the atoms involved in each of the contacts you wish to calculateREFERENCE232=0.635A reference value for a given contact, by default is 0SWITCH232={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU212-CD PHE230-CGThe switching functions to use for each of the contacts in your mapATOMS233=2925,3219the atoms involved in each of the contacts you wish to calculateREFERENCE233=0.437A reference value for a given contact, by default is 0SWITCH233={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLU212-CD ALA232-CAThe switching functions to use for each of the contacts in your mapATOMS234=2932,3074the atoms involved in each of the contacts you wish to calculateREFERENCE234=0.413A reference value for a given contact, by default is 0SWITCH234={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA213-CA ARG222-CZThe switching functions to use for each of the contacts in your mapATOMS235=2947,3074the atoms involved in each of the contacts you wish to calculateREFERENCE235=0.567A reference value for a given contact, by default is 0SWITCH235={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP214-CG ARG222-CZThe switching functions to use for each of the contacts in your mapATOMS236=2947,3234the atoms involved in each of the contacts you wish to calculateREFERENCE236=0.806A reference value for a given contact, by default is 0SWITCH236={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP214-CG ASH233-CGThe switching functions to use for each of the contacts in your mapATOMS237=2947,3253the atoms involved in each of the contacts you wish to calculateREFERENCE237=0.409A reference value for a given contact, by default is 0SWITCH237={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP214-CG LYS234-CEThe switching functions to use for each of the contacts in your mapATOMS238=2947,3266the atoms involved in each of the contacts you wish to calculateREFERENCE238=0.402A reference value for a given contact, by default is 0SWITCH238={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASP214-CG SER235-CBThe switching functions to use for each of the contacts in your mapATOMS239=2992,3234the atoms involved in each of the contacts you wish to calculateREFERENCE239=0.466A reference value for a given contact, by default is 0SWITCH239={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA217-CA ASH233-CGThe switching functions to use for each of the contacts in your mapATOMS240=2992,3266the atoms involved in each of the contacts you wish to calculateREFERENCE240=0.750A reference value for a given contact, by default is 0SWITCH240={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA217-CA SER235-CBThe switching functions to use for each of the contacts in your mapATOMS241=3011,3826the atoms involved in each of the contacts you wish to calculateREFERENCE241=0.845A reference value for a given contact, by default is 0SWITCH241={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO219-CG ASN276-CGThe switching functions to use for each of the contacts in your mapATOMS242=3028,3266the atoms involved in each of the contacts you wish to calculateREFERENCE242=0.661A reference value for a given contact, by default is 0SWITCH242={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU220-CG SER235-CBThe switching functions to use for each of the contacts in your mapATOMS243=3028,3369the atoms involved in each of the contacts you wish to calculateREFERENCE243=0.759A reference value for a given contact, by default is 0SWITCH243={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU220-CG ARG244-CZThe switching functions to use for each of the contacts in your mapATOMS244=3028,3395the atoms involved in each of the contacts you wish to calculateREFERENCE244=0.478A reference value for a given contact, by default is 0SWITCH244={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU220-CG ILE246-CG1The switching functions to use for each of the contacts in your mapATOMS245=3028,3826the atoms involved in each of the contacts you wish to calculateREFERENCE245=0.676A reference value for a given contact, by default is 0SWITCH245={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU220-CG ASN276-CGThe switching functions to use for each of the contacts in your mapATOMS246=3028,3884the atoms involved in each of the contacts you wish to calculateREFERENCE246=0.441A reference value for a given contact, by default is 0SWITCH246={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU220-CG ILE279-CG1The switching functions to use for each of the contacts in your mapATOMS247=3047,3395the atoms involved in each of the contacts you wish to calculateREFERENCE247=0.720A reference value for a given contact, by default is 0SWITCH247={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU221-CG ILE246-CG1The switching functions to use for each of the contacts in your mapATOMS248=3047,3596the atoms involved in each of the contacts you wish to calculateREFERENCE248=0.420A reference value for a given contact, by default is 0SWITCH248={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU221-CG VAL261-CBThe switching functions to use for each of the contacts in your mapATOMS249=3047,3634the atoms involved in each of the contacts you wish to calculateREFERENCE249=0.394A reference value for a given contact, by default is 0SWITCH249={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU221-CG ILE263-CG1The switching functions to use for each of the contacts in your mapATOMS250=3047,3939the atoms involved in each of the contacts you wish to calculateREFERENCE250=0.623A reference value for a given contact, by default is 0SWITCH250={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU221-CG GLY283-CAThe switching functions to use for each of the contacts in your mapATOMS251=3074,3208the atoms involved in each of the contacts you wish to calculateREFERENCE251=0.636A reference value for a given contact, by default is 0SWITCH251={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG222-CZ ILE231-CG1The switching functions to use for each of the contacts in your mapATOMS252=3074,3219the atoms involved in each of the contacts you wish to calculateREFERENCE252=0.488A reference value for a given contact, by default is 0SWITCH252={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG222-CZ ALA232-CAThe switching functions to use for each of the contacts in your mapATOMS253=3074,3234the atoms involved in each of the contacts you wish to calculateREFERENCE253=0.871A reference value for a given contact, by default is 0SWITCH253={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG222-CZ ASH233-CGThe switching functions to use for each of the contacts in your mapATOMS254=3087,3895the atoms involved in each of the contacts you wish to calculateREFERENCE254=0.388A reference value for a given contact, by default is 0SWITCH254={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER223-CB ALA280-CAThe switching functions to use for each of the contacts in your mapATOMS255=3096,3939the atoms involved in each of the contacts you wish to calculateREFERENCE255=0.395A reference value for a given contact, by default is 0SWITCH255={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA224-CA GLY283-CAThe switching functions to use for each of the contacts in your mapATOMS256=3096,3946the atoms involved in each of the contacts you wish to calculateREFERENCE256=0.639A reference value for a given contact, by default is 0SWITCH256={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA224-CA ALA284-CAThe switching functions to use for each of the contacts in your mapATOMS257=3096,3994the atoms involved in each of the contacts you wish to calculateREFERENCE257=0.542A reference value for a given contact, by default is 0SWITCH257={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA224-CA ILE287-CG1The switching functions to use for each of the contacts in your mapATOMS258=3111,3208the atoms involved in each of the contacts you wish to calculateREFERENCE258=0.491A reference value for a given contact, by default is 0SWITCH258={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU225-CG ILE231-CG1The switching functions to use for each of the contacts in your mapATOMS259=3127,3994the atoms involved in each of the contacts you wish to calculateREFERENCE259=0.632A reference value for a given contact, by default is 0SWITCH259={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO226-CG ILE287-CG1The switching functions to use for each of the contacts in your mapATOMS260=3149,3497the atoms involved in each of the contacts you wish to calculateREFERENCE260=0.389A reference value for a given contact, by default is 0SWITCH260={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY228-CA GLY255-CAThe switching functions to use for each of the contacts in your mapATOMS261=3166,3464the atoms involved in each of the contacts you wish to calculateREFERENCE261=0.534A reference value for a given contact, by default is 0SWITCH261={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TRP229-CE2 GLY251-CAThe switching functions to use for each of the contacts in your mapATOMS262=3166,3473the atoms involved in each of the contacts you wish to calculateREFERENCE262=0.762A reference value for a given contact, by default is 0SWITCH262={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TRP229-CE2 PRO252-CGThe switching functions to use for each of the contacts in your mapATOMS263=3166,4054the atoms involved in each of the contacts you wish to calculateREFERENCE263=0.415A reference value for a given contact, by default is 0SWITCH263={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # TRP229-CE2 TRP290-CE2The switching functions to use for each of the contacts in your mapATOMS264=3185,3464the atoms involved in each of the contacts you wish to calculateREFERENCE264=0.389A reference value for a given contact, by default is 0SWITCH264={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE230-CG GLY251-CAThe switching functions to use for each of the contacts in your mapATOMS265=3185,3497the atoms involved in each of the contacts you wish to calculateREFERENCE265=0.696A reference value for a given contact, by default is 0SWITCH265={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE230-CG GLY255-CAThe switching functions to use for each of the contacts in your mapATOMS266=3185,3528the atoms involved in each of the contacts you wish to calculateREFERENCE266=0.688A reference value for a given contact, by default is 0SWITCH266={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PHE230-CG PRO257-CGThe switching functions to use for each of the contacts in your mapATOMS267=3208,3425the atoms involved in each of the contacts you wish to calculateREFERENCE267=0.560A reference value for a given contact, by default is 0SWITCH267={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE231-CG1 ALA248-CAThe switching functions to use for each of the contacts in your mapATOMS268=3208,3435the atoms involved in each of the contacts you wish to calculateREFERENCE268=0.431A reference value for a given contact, by default is 0SWITCH268={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE231-CG1 ALA249-CAThe switching functions to use for each of the contacts in your mapATOMS269=3208,3450the atoms involved in each of the contacts you wish to calculateREFERENCE269=0.597A reference value for a given contact, by default is 0SWITCH269={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE231-CG1 LEU250-CGThe switching functions to use for each of the contacts in your mapATOMS270=3219,3425the atoms involved in each of the contacts you wish to calculateREFERENCE270=0.459A reference value for a given contact, by default is 0SWITCH270={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA232-CA ALA248-CAThe switching functions to use for each of the contacts in your mapATOMS271=3219,3435the atoms involved in each of the contacts you wish to calculateREFERENCE271=0.515A reference value for a given contact, by default is 0SWITCH271={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA232-CA ALA249-CAThe switching functions to use for each of the contacts in your mapATOMS272=3234,3395the atoms involved in each of the contacts you wish to calculateREFERENCE272=0.687A reference value for a given contact, by default is 0SWITCH272={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASH233-CG ILE246-CG1The switching functions to use for each of the contacts in your mapATOMS273=3234,3425the atoms involved in each of the contacts you wish to calculateREFERENCE273=0.488A reference value for a given contact, by default is 0SWITCH273={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ASH233-CG ALA248-CAThe switching functions to use for each of the contacts in your mapATOMS274=3266,3369the atoms involved in each of the contacts you wish to calculateREFERENCE274=0.673A reference value for a given contact, by default is 0SWITCH274={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER235-CB ARG244-CZThe switching functions to use for each of the contacts in your mapATOMS275=3266,3380the atoms involved in each of the contacts you wish to calculateREFERENCE275=0.386A reference value for a given contact, by default is 0SWITCH275={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER235-CB GLY245-CAThe switching functions to use for each of the contacts in your mapATOMS276=3266,3395the atoms involved in each of the contacts you wish to calculateREFERENCE276=0.798A reference value for a given contact, by default is 0SWITCH276={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER235-CB ILE246-CG1The switching functions to use for each of the contacts in your mapATOMS277=3275,3369the atoms involved in each of the contacts you wish to calculateREFERENCE277=0.530A reference value for a given contact, by default is 0SWITCH277={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY236-CA ARG244-CZThe switching functions to use for each of the contacts in your mapATOMS278=3275,3380the atoms involved in each of the contacts you wish to calculateREFERENCE278=0.568A reference value for a given contact, by default is 0SWITCH278={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY236-CA GLY245-CAThe switching functions to use for each of the contacts in your mapATOMS279=3282,3347the atoms involved in each of the contacts you wish to calculateREFERENCE279=0.498A reference value for a given contact, by default is 0SWITCH279={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA237-CA SER243-CBThe switching functions to use for each of the contacts in your mapATOMS280=3282,3369the atoms involved in each of the contacts you wish to calculateREFERENCE280=0.608A reference value for a given contact, by default is 0SWITCH280={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA237-CA ARG244-CZThe switching functions to use for each of the contacts in your mapATOMS281=3282,3761the atoms involved in each of the contacts you wish to calculateREFERENCE281=0.442A reference value for a given contact, by default is 0SWITCH281={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA237-CA MET272-SDThe switching functions to use for each of the contacts in your mapATOMS282=3292,3347the atoms involved in each of the contacts you wish to calculateREFERENCE282=0.868A reference value for a given contact, by default is 0SWITCH282={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY238-CA SER243-CBThe switching functions to use for each of the contacts in your mapATOMS283=3338,3694the atoms involved in each of the contacts you wish to calculateREFERENCE283=0.593A reference value for a given contact, by default is 0SWITCH283={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY242-CA GLY267-CAThe switching functions to use for each of the contacts in your mapATOMS284=3338,3703the atoms involved in each of the contacts you wish to calculateREFERENCE284=0.679A reference value for a given contact, by default is 0SWITCH284={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY242-CA SER268-CBThe switching functions to use for each of the contacts in your mapATOMS285=3338,3810the atoms involved in each of the contacts you wish to calculateREFERENCE285=0.879A reference value for a given contact, by default is 0SWITCH285={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY242-CA ARG275-CZThe switching functions to use for each of the contacts in your mapATOMS286=3347,3682the atoms involved in each of the contacts you wish to calculateREFERENCE286=0.811A reference value for a given contact, by default is 0SWITCH286={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER243-CB THR266-CBThe switching functions to use for each of the contacts in your mapATOMS287=3369,3761the atoms involved in each of the contacts you wish to calculateREFERENCE287=0.848A reference value for a given contact, by default is 0SWITCH287={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG244-CZ MET272-SDThe switching functions to use for each of the contacts in your mapATOMS288=3369,3826the atoms involved in each of the contacts you wish to calculateREFERENCE288=0.793A reference value for a given contact, by default is 0SWITCH288={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG244-CZ ASN276-CGThe switching functions to use for each of the contacts in your mapATOMS289=3380,3650the atoms involved in each of the contacts you wish to calculateREFERENCE289=0.711A reference value for a given contact, by default is 0SWITCH289={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY245-CA TYR264-CGThe switching functions to use for each of the contacts in your mapATOMS290=3380,3884the atoms involved in each of the contacts you wish to calculateREFERENCE290=0.436A reference value for a given contact, by default is 0SWITCH290={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY245-CA ILE279-CG1The switching functions to use for each of the contacts in your mapATOMS291=3425,3583the atoms involved in each of the contacts you wish to calculateREFERENCE291=0.401A reference value for a given contact, by default is 0SWITCH291={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA248-CA ILE260-CG1The switching functions to use for each of the contacts in your mapATOMS292=3425,3596the atoms involved in each of the contacts you wish to calculateREFERENCE292=0.531A reference value for a given contact, by default is 0SWITCH292={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA248-CA VAL261-CBThe switching functions to use for each of the contacts in your mapATOMS293=3435,3528the atoms involved in each of the contacts you wish to calculateREFERENCE293=0.436A reference value for a given contact, by default is 0SWITCH293={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA249-CA PRO257-CGThe switching functions to use for each of the contacts in your mapATOMS294=3435,3583the atoms involved in each of the contacts you wish to calculateREFERENCE294=0.819A reference value for a given contact, by default is 0SWITCH294={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA249-CA ILE260-CG1The switching functions to use for each of the contacts in your mapATOMS295=3450,3596the atoms involved in each of the contacts you wish to calculateREFERENCE295=0.431A reference value for a given contact, by default is 0SWITCH295={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # LEU250-CG VAL261-CBThe switching functions to use for each of the contacts in your mapATOMS296=3464,3542the atoms involved in each of the contacts you wish to calculateREFERENCE296=0.702A reference value for a given contact, by default is 0SWITCH296={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY251-CA SER258-CBThe switching functions to use for each of the contacts in your mapATOMS297=3464,4054the atoms involved in each of the contacts you wish to calculateREFERENCE297=0.683A reference value for a given contact, by default is 0SWITCH297={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # GLY251-CA TRP290-CE2The switching functions to use for each of the contacts in your mapATOMS298=3473,3542the atoms involved in each of the contacts you wish to calculateREFERENCE298=0.441A reference value for a given contact, by default is 0SWITCH298={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO252-CG SER258-CBThe switching functions to use for each of the contacts in your mapATOMS299=3473,4054the atoms involved in each of the contacts you wish to calculateREFERENCE299=0.707A reference value for a given contact, by default is 0SWITCH299={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # PRO252-CG TRP290-CE2The switching functions to use for each of the contacts in your mapATOMS300=3542,4054the atoms involved in each of the contacts you wish to calculateREFERENCE300=0.490A reference value for a given contact, by default is 0SWITCH300={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # SER258-CB TRP290-CE2The switching functions to use for each of the contacts in your mapATOMS301=3564,4054the atoms involved in each of the contacts you wish to calculateREFERENCE301=0.913A reference value for a given contact, by default is 0SWITCH301={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ARG259-CZ TRP290-CE2The switching functions to use for each of the contacts in your mapATOMS302=3596,3972the atoms involved in each of the contacts you wish to calculateREFERENCE302=0.446A reference value for a given contact, by default is 0SWITCH302={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # VAL261-CB LEU286-CGThe switching functions to use for each of the contacts in your mapATOMS303=3634,3884the atoms involved in each of the contacts you wish to calculateREFERENCE303=0.465A reference value for a given contact, by default is 0SWITCH303={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE263-CG1 ILE279-CG1The switching functions to use for each of the contacts in your mapATOMS304=3634,3928the atoms involved in each of the contacts you wish to calculateREFERENCE304=0.426A reference value for a given contact, by default is 0SWITCH304={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ILE263-CG1 ILE282-CG1The switching functions to use for each of the contacts in your mapATOMS305=3729,3810the atoms involved in each of the contacts you wish to calculateREFERENCE305=0.454A reference value for a given contact, by default is 0SWITCH305={RATIONAL R_0=0.55 D_0=0.00 NN=6 MM=12} # ALA270-CA ARG275-CZThe switching functions to use for each of the contacts in your mapLABEL=cmapThe CONTACTMAP action with label cmap calculates the following quantities:a label for the action so that its output can be referenced in the input to other actions
Quantity Type Description cmap scalar the value calculated by this action CMDIST... CONTACTMAP # --- End of included input ---calculate the distance with respect to the provided reference contact mapWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsSTRIDE=1the frequency with which molecules are reassembledENTITY0=1-4066 uwallThe UPPER_WALLS action with label uwall calculates the following quantities:the atoms that make up a molecule that you wish to align:
Quantity Type Description uwall.bias scalar the instantaneous value of the bias potential uwall.force2 scalar the instantaneous value of the squared force due to this bias potential UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=cmapthe arguments on which the bias is actingAT=30the positions of the wallKAPPA=500.0the force constant for the wallEXP=2the powers for the wallsEPS=1 # Upper Wall (restraint_4_swish) ################################# ######### DEFINE_OPES_EXPANDED ### ################################## eneThe ENERGY action with label ene calculates the following quantities:the values for s_i in the expression for a wall:
Quantity Type Description ene scalar the value calculated by this action ENERGYecvThe ECV_MULTITHERMAL action with label ecv calculates the following quantities:Calculate the total potential energy of the simulation box. More details:
Quantity Type Description ecv.ene scalar the value of the argument named ene ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. This action has hidden defaults. More detailsARG=enethe label of the internal energy of the systemTEMP_MAX=350 ecv:the maximum of the temperature rangeECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. This action uses the defaults shown here. More detailsARG=enethe label of the internal energy of the systemTEMP_MAX=350the maximum of the temperature rangeTEMP=-1 opesXThe OPES_EXPANDED action with label opesX calculates the following quantities:temperature:
Quantity Type Description opesX.bias scalar the instantaneous value of the bias potential OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More detailsARG=ecvthe label of the ECVs that define the expansionFILE=DeltaFs.dataa file with the estimate of the relative Delta F for each component of the target and of the global c(t)PACE=5000 opesX:how often the bias is updatedOPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action uses the defaults shown here. More detailsARG=ecvthe label of the ECVs that define the expansionFILE=DeltaFs.dataa file with the estimate of the relative Delta F for each component of the target and of the global c(t)PACE=5000how often the bias is updatedOBSERVATION_STEPS=100number of unbiased initial PACE steps to collect statistics for initializationPRINT_STRIDE=100stride for printing to DELTAFS file, in units of PACEPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=1000the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers