Project ID: plumID:21.027
Source: D770-N771insNPG/plumed.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
MOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=NPGins_active.pdba file in pdb format containing a reference structureWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-4752 # Distances describing the two saltbridges K745(NZ):E762(CD) and K745(ΝΖ):D855(CG) # that reflect the conformation of the aC helix # (CVs described in Ludo's paper doi:10.1073/pnas.1221953110) K745_E762:the atoms that make up a molecule that you wish to alignDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,1016 The DISTANCE action with label K745_E762 calculates a scalar quantityK745_D855:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=745,2556the pair of atom that we are calculating the distance between
# Distance between the two distance # When both saltbridges are formed, the distance between the two distances (CV) # is close to 0. This CV is able to characterise the displacement of the fuctionally important # E762 located in the aC helix of the N-lobe in its transition from the so-called "aC-in" to "aC-out" conformation The DISTANCE action with label K745_D855 calculates a scalar quantityMATHEVAL...An alias to the ef CUSTOM function. More detailsLABEL=da label for the action so that its output can be referenced in the input to other actionsARG=K745_E762,K745_D855the input to this functionVAR=a,bthe names to give each of the arguments in the functionFUNC=a-bthe function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# Distance from active cmapINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap_active.dat # The command: # INCLUDE FILE=cmap_active.dat # ensures PLUMED loads the contents of the file called cmap_active.dat # The contents of this file are shown below (click the red comment to hide them).file to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=198,499the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.23119A reference value for a given contact, by default is 0WEIGHT1=1.0A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS2=200,501the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.88507A reference value for a given contact, by default is 0WEIGHT2=1.0A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS3=240,470the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.33249A reference value for a given contact, by default is 0WEIGHT3=1.0A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS4=300,321the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.73162A reference value for a given contact, by default is 0WEIGHT4=1.0A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS5=303,430the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.24055A reference value for a given contact, by default is 0WEIGHT5=1.0A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS6=321,453the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.73668A reference value for a given contact, by default is 0WEIGHT6=1.0A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS7=335,1572the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.67048A reference value for a given contact, by default is 0WEIGHT7=1.0A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS8=342,360the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.49589A reference value for a given contact, by default is 0WEIGHT8=1.0A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS9=390,402the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.49806A reference value for a given contact, by default is 0WEIGHT9=1.0A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS10=501,688the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.80456A reference value for a given contact, by default is 0WEIGHT10=1.0A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS11=520,628the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.19426A reference value for a given contact, by default is 0WEIGHT11=1.0A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS12=520,631the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.34970A reference value for a given contact, by default is 0WEIGHT12=1.0A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS13=523,628the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.18017A reference value for a given contact, by default is 0WEIGHT13=1.0A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS14=523,631the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.78524A reference value for a given contact, by default is 0WEIGHT14=1.0A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS15=553,580the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.37988A reference value for a given contact, by default is 0WEIGHT15=1.0A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS16=669,688the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.14653A reference value for a given contact, by default is 0WEIGHT16=1.0A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS17=686,1482the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.41234A reference value for a given contact, by default is 0WEIGHT17=1.0A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS18=704,1482the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.28375A reference value for a given contact, by default is 0WEIGHT18=1.0A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS19=765,789the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.37773A reference value for a given contact, by default is 0WEIGHT19=1.0A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS20=765,960the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.72143A reference value for a given contact, by default is 0WEIGHT20=1.0A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS21=789,833the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.24833A reference value for a given contact, by default is 0WEIGHT21=1.0A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS22=808,828the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.68876A reference value for a given contact, by default is 0WEIGHT22=1.0A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS23=823,1388the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.46431A reference value for a given contact, by default is 0WEIGHT23=1.0A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS24=828,899the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.93992A reference value for a given contact, by default is 0WEIGHT24=1.0A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS25=833,899the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.93362A reference value for a given contact, by default is 0WEIGHT25=1.0A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS26=836,909the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.68392A reference value for a given contact, by default is 0WEIGHT26=1.0A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS27=847,909the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.85731A reference value for a given contact, by default is 0WEIGHT27=1.0A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS28=858,899the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.97683A reference value for a given contact, by default is 0WEIGHT28=1.0A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS29=858,909the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.87700A reference value for a given contact, by default is 0WEIGHT29=1.0A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS30=872,923the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.94968A reference value for a given contact, by default is 0WEIGHT30=1.0A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS31=894,923the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.90511A reference value for a given contact, by default is 0WEIGHT31=1.0A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS32=955,998the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.39518A reference value for a given contact, by default is 0WEIGHT32=1.0A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS33=955,2583the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.74541A reference value for a given contact, by default is 0WEIGHT33=1.0A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS34=977,1025the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.27554A reference value for a given contact, by default is 0WEIGHT34=1.0A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS35=993,1035the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.38135A reference value for a given contact, by default is 0WEIGHT35=1.0A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS36=998,2587the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.93392A reference value for a given contact, by default is 0WEIGHT36=1.0A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS37=1005,2580the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.66956A reference value for a given contact, by default is 0WEIGHT37=1.0A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS38=1005,2587the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.88146A reference value for a given contact, by default is 0WEIGHT38=1.0A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS39=1010,2583the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.93056A reference value for a given contact, by default is 0WEIGHT39=1.0A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS40=1020,1056the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.30490A reference value for a given contact, by default is 0WEIGHT40=1.0A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS41=1020,1072the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.50677A reference value for a given contact, by default is 0WEIGHT41=1.0A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS42=1020,2565the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.90564A reference value for a given contact, by default is 0WEIGHT42=1.0A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS43=1056,2580the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.88636A reference value for a given contact, by default is 0WEIGHT43=1.0A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS44=1084,1121the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.68269A reference value for a given contact, by default is 0WEIGHT44=1.0A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS45=1084,1269the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.16244A reference value for a given contact, by default is 0WEIGHT45=1.0A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS46=1087,1269the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.20349A reference value for a given contact, by default is 0WEIGHT46=1.0A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS47=1094,1121the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.07805A reference value for a given contact, by default is 0WEIGHT47=1.0A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS48=1201,1961the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.73022A reference value for a given contact, by default is 0WEIGHT48=1.0A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS49=1201,2027the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.37341A reference value for a given contact, by default is 0WEIGHT49=1.0A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS50=1201,2493the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.86483A reference value for a given contact, by default is 0WEIGHT50=1.0A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS51=1213,1973the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.75264A reference value for a given contact, by default is 0WEIGHT51=1.0A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS52=1213,2027the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.24027A reference value for a given contact, by default is 0WEIGHT52=1.0A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS53=1234,2534the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.48402A reference value for a given contact, by default is 0WEIGHT53=1.0A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS54=1234,2539the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.82661A reference value for a given contact, by default is 0WEIGHT54=1.0A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS55=1240,2534the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.82303A reference value for a given contact, by default is 0WEIGHT55=1.0A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS56=1240,2537the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.47186A reference value for a given contact, by default is 0WEIGHT56=1.0A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS57=1264,1473the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.72833A reference value for a given contact, by default is 0WEIGHT57=1.0A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS58=1312,1433the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.81594A reference value for a given contact, by default is 0WEIGHT58=1.0A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS59=1361,1397the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.33999A reference value for a given contact, by default is 0WEIGHT59=1.0A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS60=1372,1400the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.80371A reference value for a given contact, by default is 0WEIGHT60=1.0A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS61=1521,2396the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.81340A reference value for a given contact, by default is 0WEIGHT61=1.0A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS62=1523,1576the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.17176A reference value for a given contact, by default is 0WEIGHT62=1.0A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS63=1523,2363the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.28728A reference value for a given contact, by default is 0WEIGHT63=1.0A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS64=1535,1576the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.20236A reference value for a given contact, by default is 0WEIGHT64=1.0A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS65=1569,1587the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.56507A reference value for a given contact, by default is 0WEIGHT65=1.0A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS66=1569,1642the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.46329A reference value for a given contact, by default is 0WEIGHT66=1.0A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS67=1611,2309the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.75801A reference value for a given contact, by default is 0WEIGHT67=1.0A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS68=1674,1735the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.35425A reference value for a given contact, by default is 0WEIGHT68=1.0A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS69=1752,1783the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.88221A reference value for a given contact, by default is 0WEIGHT69=1.0A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS70=1804,1858the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.84529A reference value for a given contact, by default is 0WEIGHT70=1.0A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS71=1807,1858the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.71353A reference value for a given contact, by default is 0WEIGHT71=1.0A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS72=2051,4237the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.25292A reference value for a given contact, by default is 0WEIGHT72=1.0A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS73=2086,2182the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.77527A reference value for a given contact, by default is 0WEIGHT73=1.0A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS74=2105,2196the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.16081A reference value for a given contact, by default is 0WEIGHT74=1.0A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS75=2105,3164the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.70660A reference value for a given contact, by default is 0WEIGHT75=1.0A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS76=2177,2638the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.97588A reference value for a given contact, by default is 0WEIGHT76=1.0A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS77=2177,2641the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.92352A reference value for a given contact, by default is 0WEIGHT77=1.0A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS78=2177,2662the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.97506A reference value for a given contact, by default is 0WEIGHT78=1.0A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS79=2177,2676the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.96748A reference value for a given contact, by default is 0WEIGHT79=1.0A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS80=2180,2638the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.87830A reference value for a given contact, by default is 0WEIGHT80=1.0A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS81=2180,2641the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.85467A reference value for a given contact, by default is 0WEIGHT81=1.0A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS82=2212,2606the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.77025A reference value for a given contact, by default is 0WEIGHT82=1.0A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS83=2212,2609the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.96701A reference value for a given contact, by default is 0WEIGHT83=1.0A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS84=2212,2638the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.93154A reference value for a given contact, by default is 0WEIGHT84=1.0A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS85=2215,2611the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.93970A reference value for a given contact, by default is 0WEIGHT85=1.0A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS86=2217,2270the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.80640A reference value for a given contact, by default is 0WEIGHT86=1.0A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS87=2229,2258the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.90040A reference value for a given contact, by default is 0WEIGHT87=1.0A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS88=2229,2592the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.82075A reference value for a given contact, by default is 0WEIGHT88=1.0A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS89=2229,2609the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.48374A reference value for a given contact, by default is 0WEIGHT89=1.0A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS90=2234,2606the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.94822A reference value for a given contact, by default is 0WEIGHT90=1.0A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS91=2258,2592the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.91376A reference value for a given contact, by default is 0WEIGHT91=1.0A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS92=2284,2954the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.65517A reference value for a given contact, by default is 0WEIGHT92=1.0A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS93=2345,2518the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.81776A reference value for a given contact, by default is 0WEIGHT93=1.0A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS94=2398,2465the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.90296A reference value for a given contact, by default is 0WEIGHT94=1.0A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS95=2515,2539the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.70873A reference value for a given contact, by default is 0WEIGHT95=1.0A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS96=2563,2611the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.92926A reference value for a given contact, by default is 0WEIGHT96=1.0A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS97=2565,2616the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.94251A reference value for a given contact, by default is 0WEIGHT97=1.0A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS98=2580,2611the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.97263A reference value for a given contact, by default is 0WEIGHT98=1.0A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS99=2580,2616the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.96777A reference value for a given contact, by default is 0WEIGHT99=1.0A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS100=2587,2616the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.87756A reference value for a given contact, by default is 0WEIGHT100=1.0A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS101=2660,2760the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.80946A reference value for a given contact, by default is 0WEIGHT101=1.0A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS102=2660,2765the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.46231A reference value for a given contact, by default is 0WEIGHT102=1.0A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS103=2662,2723the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.88913A reference value for a given contact, by default is 0WEIGHT103=1.0A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS104=2679,2723the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.56411A reference value for a given contact, by default is 0WEIGHT104=1.0A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS105=2723,2760the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.69299A reference value for a given contact, by default is 0WEIGHT105=1.0A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS106=2745,3145the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.96784A reference value for a given contact, by default is 0WEIGHT106=1.0A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS107=2745,3150the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.97128A reference value for a given contact, by default is 0WEIGHT107=1.0A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS108=2765,3129the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.87989A reference value for a given contact, by default is 0WEIGHT108=1.0A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS109=2765,3145the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.92270A reference value for a given contact, by default is 0WEIGHT109=1.0A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS110=2781,3105the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.91361A reference value for a given contact, by default is 0WEIGHT110=1.0A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS111=2781,3129the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.95139A reference value for a given contact, by default is 0WEIGHT111=1.0A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS112=2781,3145the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.92951A reference value for a given contact, by default is 0WEIGHT112=1.0A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS113=2784,3105the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.94186A reference value for a given contact, by default is 0WEIGHT113=1.0A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS114=2803,3020the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.82073A reference value for a given contact, by default is 0WEIGHT114=1.0A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS115=2803,3026the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.63814A reference value for a given contact, by default is 0WEIGHT115=1.0A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS116=2803,3105the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.95132A reference value for a given contact, by default is 0WEIGHT116=1.0A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS117=2803,3124the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.91428A reference value for a given contact, by default is 0WEIGHT117=1.0A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS118=2803,3129the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.82436A reference value for a given contact, by default is 0WEIGHT118=1.0A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS119=2808,3105the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.98285A reference value for a given contact, by default is 0WEIGHT119=1.0A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS120=2826,3026the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.84400A reference value for a given contact, by default is 0WEIGHT120=1.0A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS121=2883,3587the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.35392A reference value for a given contact, by default is 0WEIGHT121=1.0A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS122=2889,2913the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.79767A reference value for a given contact, by default is 0WEIGHT122=1.0A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS123=2913,3498the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.79611A reference value for a given contact, by default is 0WEIGHT123=1.0A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS124=2930,3498the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.63358A reference value for a given contact, by default is 0WEIGHT124=1.0A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS125=2954,3256the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.78236A reference value for a given contact, by default is 0WEIGHT125=1.0A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS126=2976,3196the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.28698A reference value for a given contact, by default is 0WEIGHT126=1.0A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS127=3005,3124the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.74406A reference value for a given contact, by default is 0WEIGHT127=1.0A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS128=3015,3110the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.18383A reference value for a given contact, by default is 0WEIGHT128=1.0A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS129=3015,3124the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.23689A reference value for a given contact, by default is 0WEIGHT129=1.0A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS130=3018,3084the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.83718A reference value for a given contact, by default is 0WEIGHT130=1.0A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS131=3026,3084the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.41352A reference value for a given contact, by default is 0WEIGHT131=1.0A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS132=3069,3110the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.15138A reference value for a given contact, by default is 0WEIGHT132=1.0A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS133=3159,3209the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.19325A reference value for a given contact, by default is 0WEIGHT133=1.0A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS134=3179,3221the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.87995A reference value for a given contact, by default is 0WEIGHT134=1.0A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS135=3193,3237the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.26322A reference value for a given contact, by default is 0WEIGHT135=1.0A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS136=3235,4061the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.86573A reference value for a given contact, by default is 0WEIGHT136=1.0A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS137=3291,4004the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.81902A reference value for a given contact, by default is 0WEIGHT137=1.0A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS138=3311,3370the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.26976A reference value for a given contact, by default is 0WEIGHT138=1.0A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS139=3365,3404the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.27033A reference value for a given contact, by default is 0WEIGHT139=1.0A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS140=3404,3877the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.78085A reference value for a given contact, by default is 0WEIGHT140=1.0A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS141=3490,3530the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.37714A reference value for a given contact, by default is 0WEIGHT141=1.0A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS142=3504,3530the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.68532A reference value for a given contact, by default is 0WEIGHT142=1.0A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS143=3525,3549the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.27952A reference value for a given contact, by default is 0WEIGHT143=1.0A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS144=3525,3563the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.25207A reference value for a given contact, by default is 0WEIGHT144=1.0A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS145=3613,3648the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.42505A reference value for a given contact, by default is 0WEIGHT145=1.0A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS146=3632,3659the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.28337A reference value for a given contact, by default is 0WEIGHT146=1.0A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS147=3712,3741the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.73701A reference value for a given contact, by default is 0WEIGHT147=1.0A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS148=3813,3949the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.71641A reference value for a given contact, by default is 0WEIGHT148=1.0A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS149=3853,3883the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.11641A reference value for a given contact, by default is 0WEIGHT149=1.0A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS150=3916,3970the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.43289A reference value for a given contact, by default is 0WEIGHT150=1.0A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS151=4018,4072the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.28402A reference value for a given contact, by default is 0WEIGHT151=1.0A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS152=4067,4108the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.83610A reference value for a given contact, by default is 0WEIGHT152=1.0A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS153=4096,4177the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.78260A reference value for a given contact, by default is 0WEIGHT153=1.0A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS154=4108,4177the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.68041A reference value for a given contact, by default is 0WEIGHT154=1.0A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS155=4139,4177the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.77358A reference value for a given contact, by default is 0WEIGHT155=1.0A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS156=4152,4196the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.76186A reference value for a given contact, by default is 0WEIGHT156=1.0A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS157=4235,4296the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.21314A reference value for a given contact, by default is 0WEIGHT157=1.0A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS158=1017,745the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.98705A reference value for a given contact, by default is 0WEIGHT158=1.0A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS159=1018,745the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.99109A reference value for a given contact, by default is 0WEIGHT159=1.0A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS160=1018,739the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.95348A reference value for a given contact, by default is 0WEIGHT160=1.0A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS161=200,499the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.23006A reference value for a given contact, by default is 0WEIGHT161=1.0A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS162=242,432the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.24715A reference value for a given contact, by default is 0WEIGHT162=1.0A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS163=300,427the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.87068A reference value for a given contact, by default is 0WEIGHT163=1.0A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS164=342,397the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.89218A reference value for a given contact, by default is 0WEIGHT164=1.0A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS165=342,400the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.47556A reference value for a given contact, by default is 0WEIGHT165=1.0A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS166=342,416the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.19466A reference value for a given contact, by default is 0WEIGHT166=1.0A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS167=342,427the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.34187A reference value for a given contact, by default is 0WEIGHT167=1.0A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS168=345,397the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.92586A reference value for a given contact, by default is 0WEIGHT168=1.0A weight value for a given contact, by default is 1SWITCH168={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS169=345,400the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.16525A reference value for a given contact, by default is 0WEIGHT169=1.0A weight value for a given contact, by default is 1SWITCH169={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS170=360,373the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.19486A reference value for a given contact, by default is 0WEIGHT170=1.0A weight value for a given contact, by default is 1SWITCH170={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS171=360,397the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.45163A reference value for a given contact, by default is 0WEIGHT171=1.0A weight value for a given contact, by default is 1SWITCH171={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS172=365,2830the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.35137A reference value for a given contact, by default is 0WEIGHT172=1.0A weight value for a given contact, by default is 1SWITCH172={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS173=365,2833the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.22964A reference value for a given contact, by default is 0WEIGHT173=1.0A weight value for a given contact, by default is 1SWITCH173={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS174=390,765the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.86338A reference value for a given contact, by default is 0WEIGHT174=1.0A weight value for a given contact, by default is 1SWITCH174={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS175=390,768the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.29661A reference value for a given contact, by default is 0WEIGHT175=1.0A weight value for a given contact, by default is 1SWITCH175={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS176=393,765the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.59315A reference value for a given contact, by default is 0WEIGHT176=1.0A weight value for a given contact, by default is 1SWITCH176={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS177=393,768the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.18902A reference value for a given contact, by default is 0WEIGHT177=1.0A weight value for a given contact, by default is 1SWITCH177={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS178=411,755the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.31201A reference value for a given contact, by default is 0WEIGHT178=1.0A weight value for a given contact, by default is 1SWITCH178={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS179=411,765the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.45627A reference value for a given contact, by default is 0WEIGHT179=1.0A weight value for a given contact, by default is 1SWITCH179={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS180=414,731the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.21277A reference value for a given contact, by default is 0WEIGHT180=1.0A weight value for a given contact, by default is 1SWITCH180={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS181=448,714the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.75812A reference value for a given contact, by default is 0WEIGHT181=1.0A weight value for a given contact, by default is 1SWITCH181={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS182=520,633the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.88217A reference value for a given contact, by default is 0WEIGHT182=1.0A weight value for a given contact, by default is 1SWITCH182={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS183=547,590the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.56727A reference value for a given contact, by default is 0WEIGHT183=1.0A weight value for a given contact, by default is 1SWITCH183={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS184=580,628the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.87667A reference value for a given contact, by default is 0WEIGHT184=1.0A weight value for a given contact, by default is 1SWITCH184={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS185=590,628the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.67532A reference value for a given contact, by default is 0WEIGHT185=1.0A weight value for a given contact, by default is 1SWITCH185={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS186=683,1482the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.77462A reference value for a given contact, by default is 0WEIGHT186=1.0A weight value for a given contact, by default is 1SWITCH186={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS187=683,1485the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.82640A reference value for a given contact, by default is 0WEIGHT187=1.0A weight value for a given contact, by default is 1SWITCH187={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS188=688,1482the atoms involved in each of the contacts you wish to calculateREFERENCE188=0.41466A reference value for a given contact, by default is 0WEIGHT188=1.0A weight value for a given contact, by default is 1SWITCH188={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS189=753,1416the atoms involved in each of the contacts you wish to calculateREFERENCE189=0.70284A reference value for a given contact, by default is 0WEIGHT189=1.0A weight value for a given contact, by default is 1SWITCH189={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS190=770,1413the atoms involved in each of the contacts you wish to calculateREFERENCE190=0.09081A reference value for a given contact, by default is 0WEIGHT190=1.0A weight value for a given contact, by default is 1SWITCH190={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS191=784,1413the atoms involved in each of the contacts you wish to calculateREFERENCE191=0.58999A reference value for a given contact, by default is 0WEIGHT191=1.0A weight value for a given contact, by default is 1SWITCH191={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS192=808,847the atoms involved in each of the contacts you wish to calculateREFERENCE192=0.15957A reference value for a given contact, by default is 0WEIGHT192=1.0A weight value for a given contact, by default is 1SWITCH192={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS193=811,1383the atoms involved in each of the contacts you wish to calculateREFERENCE193=0.12145A reference value for a given contact, by default is 0WEIGHT193=1.0A weight value for a given contact, by default is 1SWITCH193={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS194=847,2660the atoms involved in each of the contacts you wish to calculateREFERENCE194=0.00847A reference value for a given contact, by default is 0WEIGHT194=1.0A weight value for a given contact, by default is 1SWITCH194={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS195=847,2676the atoms involved in each of the contacts you wish to calculateREFERENCE195=0.00693A reference value for a given contact, by default is 0WEIGHT195=1.0A weight value for a given contact, by default is 1SWITCH195={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS196=850,2676the atoms involved in each of the contacts you wish to calculateREFERENCE196=0.03143A reference value for a given contact, by default is 0WEIGHT196=1.0A weight value for a given contact, by default is 1SWITCH196={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS197=852,894the atoms involved in each of the contacts you wish to calculateREFERENCE197=0.65282A reference value for a given contact, by default is 0WEIGHT197=1.0A weight value for a given contact, by default is 1SWITCH197={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS198=858,894the atoms involved in each of the contacts you wish to calculateREFERENCE198=0.13676A reference value for a given contact, by default is 0WEIGHT198=1.0A weight value for a given contact, by default is 1SWITCH198={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS199=877,945the atoms involved in each of the contacts you wish to calculateREFERENCE199=0.36027A reference value for a given contact, by default is 0WEIGHT199=1.0A weight value for a given contact, by default is 1SWITCH199={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS200=904,921the atoms involved in each of the contacts you wish to calculateREFERENCE200=0.70422A reference value for a given contact, by default is 0WEIGHT200=1.0A weight value for a given contact, by default is 1SWITCH200={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS201=909,1372the atoms involved in each of the contacts you wish to calculateREFERENCE201=0.21799A reference value for a given contact, by default is 0WEIGHT201=1.0A weight value for a given contact, by default is 1SWITCH201={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS202=918,960the atoms involved in each of the contacts you wish to calculateREFERENCE202=0.45967A reference value for a given contact, by default is 0WEIGHT202=1.0A weight value for a given contact, by default is 1SWITCH202={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS203=918,979the atoms involved in each of the contacts you wish to calculateREFERENCE203=0.20372A reference value for a given contact, by default is 0WEIGHT203=1.0A weight value for a given contact, by default is 1SWITCH203={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS204=996,1035the atoms involved in each of the contacts you wish to calculateREFERENCE204=0.83251A reference value for a given contact, by default is 0WEIGHT204=1.0A weight value for a given contact, by default is 1SWITCH204={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS205=1005,1035the atoms involved in each of the contacts you wish to calculateREFERENCE205=0.33718A reference value for a given contact, by default is 0WEIGHT205=1.0A weight value for a given contact, by default is 1SWITCH205={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS206=1033,1089the atoms involved in each of the contacts you wish to calculateREFERENCE206=0.22163A reference value for a given contact, by default is 0WEIGHT206=1.0A weight value for a given contact, by default is 1SWITCH206={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS207=1110,1245the atoms involved in each of the contacts you wish to calculateREFERENCE207=0.33095A reference value for a given contact, by default is 0WEIGHT207=1.0A weight value for a given contact, by default is 1SWITCH207={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS208=1121,1182the atoms involved in each of the contacts you wish to calculateREFERENCE208=0.85539A reference value for a given contact, by default is 0WEIGHT208=1.0A weight value for a given contact, by default is 1SWITCH208={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS209=1121,1229the atoms involved in each of the contacts you wish to calculateREFERENCE209=0.35686A reference value for a given contact, by default is 0WEIGHT209=1.0A weight value for a given contact, by default is 1SWITCH209={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS210=1196,2493the atoms involved in each of the contacts you wish to calculateREFERENCE210=0.20045A reference value for a given contact, by default is 0WEIGHT210=1.0A weight value for a given contact, by default is 1SWITCH210={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS211=1234,2537the atoms involved in each of the contacts you wish to calculateREFERENCE211=0.13894A reference value for a given contact, by default is 0WEIGHT211=1.0A weight value for a given contact, by default is 1SWITCH211={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS212=1264,1468the atoms involved in each of the contacts you wish to calculateREFERENCE212=0.74087A reference value for a given contact, by default is 0WEIGHT212=1.0A weight value for a given contact, by default is 1SWITCH212={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS213=1269,1309the atoms involved in each of the contacts you wish to calculateREFERENCE213=0.71455A reference value for a given contact, by default is 0WEIGHT213=1.0A weight value for a given contact, by default is 1SWITCH213={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS214=1339,1397the atoms involved in each of the contacts you wish to calculateREFERENCE214=0.23039A reference value for a given contact, by default is 0WEIGHT214=1.0A weight value for a given contact, by default is 1SWITCH214={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS215=1342,1397the atoms involved in each of the contacts you wish to calculateREFERENCE215=0.11349A reference value for a given contact, by default is 0WEIGHT215=1.0A weight value for a given contact, by default is 1SWITCH215={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS216=1342,1400the atoms involved in each of the contacts you wish to calculateREFERENCE216=0.84769A reference value for a given contact, by default is 0WEIGHT216=1.0A weight value for a given contact, by default is 1SWITCH216={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS217=1523,2396the atoms involved in each of the contacts you wish to calculateREFERENCE217=0.86375A reference value for a given contact, by default is 0WEIGHT217=1.0A weight value for a given contact, by default is 1SWITCH217={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS218=1554,2382the atoms involved in each of the contacts you wish to calculateREFERENCE218=0.23772A reference value for a given contact, by default is 0WEIGHT218=1.0A weight value for a given contact, by default is 1SWITCH218={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS219=1576,2382the atoms involved in each of the contacts you wish to calculateREFERENCE219=0.23094A reference value for a given contact, by default is 0WEIGHT219=1.0A weight value for a given contact, by default is 1SWITCH219={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS220=1611,2299the atoms involved in each of the contacts you wish to calculateREFERENCE220=0.33334A reference value for a given contact, by default is 0WEIGHT220=1.0A weight value for a given contact, by default is 1SWITCH220={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS221=1611,2304the atoms involved in each of the contacts you wish to calculateREFERENCE221=0.38113A reference value for a given contact, by default is 0WEIGHT221=1.0A weight value for a given contact, by default is 1SWITCH221={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS222=1640,1703the atoms involved in each of the contacts you wish to calculateREFERENCE222=0.65271A reference value for a given contact, by default is 0WEIGHT222=1.0A weight value for a given contact, by default is 1SWITCH222={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS223=1658,1703the atoms involved in each of the contacts you wish to calculateREFERENCE223=0.22840A reference value for a given contact, by default is 0WEIGHT223=1.0A weight value for a given contact, by default is 1SWITCH223={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS224=1674,1733the atoms involved in each of the contacts you wish to calculateREFERENCE224=0.42245A reference value for a given contact, by default is 0WEIGHT224=1.0A weight value for a given contact, by default is 1SWITCH224={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS225=1677,3450the atoms involved in each of the contacts you wish to calculateREFERENCE225=0.26048A reference value for a given contact, by default is 0WEIGHT225=1.0A weight value for a given contact, by default is 1SWITCH225={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS226=1730,1755the atoms involved in each of the contacts you wish to calculateREFERENCE226=0.29062A reference value for a given contact, by default is 0WEIGHT226=1.0A weight value for a given contact, by default is 1SWITCH226={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS227=1730,1769the atoms involved in each of the contacts you wish to calculateREFERENCE227=0.76872A reference value for a given contact, by default is 0WEIGHT227=1.0A weight value for a given contact, by default is 1SWITCH227={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS228=1783,1837the atoms involved in each of the contacts you wish to calculateREFERENCE228=0.55081A reference value for a given contact, by default is 0WEIGHT228=1.0A weight value for a given contact, by default is 1SWITCH228={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS229=1835,1896the atoms involved in each of the contacts you wish to calculateREFERENCE229=0.86871A reference value for a given contact, by default is 0WEIGHT229=1.0A weight value for a given contact, by default is 1SWITCH229={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS230=1853,1910the atoms involved in each of the contacts you wish to calculateREFERENCE230=0.40438A reference value for a given contact, by default is 0WEIGHT230=1.0A weight value for a given contact, by default is 1SWITCH230={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS231=1858,3399the atoms involved in each of the contacts you wish to calculateREFERENCE231=0.49603A reference value for a given contact, by default is 0WEIGHT231=1.0A weight value for a given contact, by default is 1SWITCH231={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS232=1875,1934the atoms involved in each of the contacts you wish to calculateREFERENCE232=0.21846A reference value for a given contact, by default is 0WEIGHT232=1.0A weight value for a given contact, by default is 1SWITCH232={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS233=2002,4237the atoms involved in each of the contacts you wish to calculateREFERENCE233=0.22398A reference value for a given contact, by default is 0WEIGHT233=1.0A weight value for a given contact, by default is 1SWITCH233={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS234=2002,4252the atoms involved in each of the contacts you wish to calculateREFERENCE234=0.83972A reference value for a given contact, by default is 0WEIGHT234=1.0A weight value for a given contact, by default is 1SWITCH234={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS235=2053,4237the atoms involved in each of the contacts you wish to calculateREFERENCE235=0.25459A reference value for a given contact, by default is 0WEIGHT235=1.0A weight value for a given contact, by default is 1SWITCH235={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS236=2083,2122the atoms involved in each of the contacts you wish to calculateREFERENCE236=0.39724A reference value for a given contact, by default is 0WEIGHT236=1.0A weight value for a given contact, by default is 1SWITCH236={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS237=2088,3164the atoms involved in each of the contacts you wish to calculateREFERENCE237=0.68907A reference value for a given contact, by default is 0WEIGHT237=1.0A weight value for a given contact, by default is 1SWITCH237={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS238=2102,2134the atoms involved in each of the contacts you wish to calculateREFERENCE238=0.47459A reference value for a given contact, by default is 0WEIGHT238=1.0A weight value for a given contact, by default is 1SWITCH238={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS239=2102,2182the atoms involved in each of the contacts you wish to calculateREFERENCE239=0.28620A reference value for a given contact, by default is 0WEIGHT239=1.0A weight value for a given contact, by default is 1SWITCH239={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS240=2107,4237the atoms involved in each of the contacts you wish to calculateREFERENCE240=0.63676A reference value for a given contact, by default is 0WEIGHT240=1.0A weight value for a given contact, by default is 1SWITCH240={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS241=2196,3164the atoms involved in each of the contacts you wish to calculateREFERENCE241=0.56560A reference value for a given contact, by default is 0WEIGHT241=1.0A weight value for a given contact, by default is 1SWITCH241={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS242=2215,2565the atoms involved in each of the contacts you wish to calculateREFERENCE242=0.34888A reference value for a given contact, by default is 0WEIGHT242=1.0A weight value for a given contact, by default is 1SWITCH242={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS243=2229,2560the atoms involved in each of the contacts you wish to calculateREFERENCE243=0.79381A reference value for a given contact, by default is 0WEIGHT243=1.0A weight value for a given contact, by default is 1SWITCH243={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS244=2229,2563the atoms involved in each of the contacts you wish to calculateREFERENCE244=0.67006A reference value for a given contact, by default is 0WEIGHT244=1.0A weight value for a given contact, by default is 1SWITCH244={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS245=2234,2611the atoms involved in each of the contacts you wish to calculateREFERENCE245=0.72908A reference value for a given contact, by default is 0WEIGHT245=1.0A weight value for a given contact, by default is 1SWITCH245={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS246=2253,2611the atoms involved in each of the contacts you wish to calculateREFERENCE246=0.32654A reference value for a given contact, by default is 0WEIGHT246=1.0A weight value for a given contact, by default is 1SWITCH246={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS247=2265,2333the atoms involved in each of the contacts you wish to calculateREFERENCE247=0.36825A reference value for a given contact, by default is 0WEIGHT247=1.0A weight value for a given contact, by default is 1SWITCH247={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS248=2299,3370the atoms involved in each of the contacts you wish to calculateREFERENCE248=0.31668A reference value for a given contact, by default is 0WEIGHT248=1.0A weight value for a given contact, by default is 1SWITCH248={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS249=2560,2592the atoms involved in each of the contacts you wish to calculateREFERENCE249=0.08094A reference value for a given contact, by default is 0WEIGHT249=1.0A weight value for a given contact, by default is 1SWITCH249={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS250=2587,2621the atoms involved in each of the contacts you wish to calculateREFERENCE250=0.46447A reference value for a given contact, by default is 0WEIGHT250=1.0A weight value for a given contact, by default is 1SWITCH250={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS251=2606,2643the atoms involved in each of the contacts you wish to calculateREFERENCE251=0.16890A reference value for a given contact, by default is 0WEIGHT251=1.0A weight value for a given contact, by default is 1SWITCH251={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS252=2611,2688the atoms involved in each of the contacts you wish to calculateREFERENCE252=0.05707A reference value for a given contact, by default is 0WEIGHT252=1.0A weight value for a given contact, by default is 1SWITCH252={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS253=2616,2662the atoms involved in each of the contacts you wish to calculateREFERENCE253=0.12529A reference value for a given contact, by default is 0WEIGHT253=1.0A weight value for a given contact, by default is 1SWITCH253={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS254=2616,2688the atoms involved in each of the contacts you wish to calculateREFERENCE254=0.01458A reference value for a given contact, by default is 0WEIGHT254=1.0A weight value for a given contact, by default is 1SWITCH254={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS255=2662,2688the atoms involved in each of the contacts you wish to calculateREFERENCE255=0.24885A reference value for a given contact, by default is 0WEIGHT255=1.0A weight value for a given contact, by default is 1SWITCH255={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS256=2683,2713the atoms involved in each of the contacts you wish to calculateREFERENCE256=0.32315A reference value for a given contact, by default is 0WEIGHT256=1.0A weight value for a given contact, by default is 1SWITCH256={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS257=2688,2837the atoms involved in each of the contacts you wish to calculateREFERENCE257=0.11912A reference value for a given contact, by default is 0WEIGHT257=1.0A weight value for a given contact, by default is 1SWITCH257={RATIONAL R_0=1.75126 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS258=2693,2837the atoms involved in each of the contacts you wish to calculateREFERENCE258=0.16413A reference value for a given contact, by default is 0WEIGHT258=1.0A weight value for a given contact, by default is 1SWITCH258={RATIONAL R_0=1.75126 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS259=2745,2781the atoms involved in each of the contacts you wish to calculateREFERENCE259=0.26299A reference value for a given contact, by default is 0WEIGHT259=1.0A weight value for a given contact, by default is 1SWITCH259={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS260=2808,2837the atoms involved in each of the contacts you wish to calculateREFERENCE260=0.14369A reference value for a given contact, by default is 0WEIGHT260=1.0A weight value for a given contact, by default is 1SWITCH260={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS261=2875,2894the atoms involved in each of the contacts you wish to calculateREFERENCE261=0.19736A reference value for a given contact, by default is 0WEIGHT261=1.0A weight value for a given contact, by default is 1SWITCH261={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS262=2889,2935the atoms involved in each of the contacts you wish to calculateREFERENCE262=0.31934A reference value for a given contact, by default is 0WEIGHT262=1.0A weight value for a given contact, by default is 1SWITCH262={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS263=2892,2959the atoms involved in each of the contacts you wish to calculateREFERENCE263=0.86923A reference value for a given contact, by default is 0WEIGHT263=1.0A weight value for a given contact, by default is 1SWITCH263={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS264=2908,2959the atoms involved in each of the contacts you wish to calculateREFERENCE264=0.44445A reference value for a given contact, by default is 0WEIGHT264=1.0A weight value for a given contact, by default is 1SWITCH264={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS265=2908,2971the atoms involved in each of the contacts you wish to calculateREFERENCE265=0.29201A reference value for a given contact, by default is 0WEIGHT265=1.0A weight value for a given contact, by default is 1SWITCH265={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS266=2976,3198the atoms involved in each of the contacts you wish to calculateREFERENCE266=0.29655A reference value for a given contact, by default is 0WEIGHT266=1.0A weight value for a given contact, by default is 1SWITCH266={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS267=2984,3031the atoms involved in each of the contacts you wish to calculateREFERENCE267=0.80103A reference value for a given contact, by default is 0WEIGHT267=1.0A weight value for a given contact, by default is 1SWITCH267={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS268=3000,3031the atoms involved in each of the contacts you wish to calculateREFERENCE268=0.27530A reference value for a given contact, by default is 0WEIGHT268=1.0A weight value for a given contact, by default is 1SWITCH268={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS269=3018,3124the atoms involved in each of the contacts you wish to calculateREFERENCE269=0.54436A reference value for a given contact, by default is 0WEIGHT269=1.0A weight value for a given contact, by default is 1SWITCH269={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS270=3193,4149the atoms involved in each of the contacts you wish to calculateREFERENCE270=0.70597A reference value for a given contact, by default is 0WEIGHT270=1.0A weight value for a given contact, by default is 1SWITCH270={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS271=3291,4018the atoms involved in each of the contacts you wish to calculateREFERENCE271=0.82069A reference value for a given contact, by default is 0WEIGHT271=1.0A weight value for a given contact, by default is 1SWITCH271={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS272=3404,3833the atoms involved in each of the contacts you wish to calculateREFERENCE272=0.38453A reference value for a given contact, by default is 0WEIGHT272=1.0A weight value for a given contact, by default is 1SWITCH272={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS273=3473,3525the atoms involved in each of the contacts you wish to calculateREFERENCE273=0.66722A reference value for a given contact, by default is 0WEIGHT273=1.0A weight value for a given contact, by default is 1SWITCH273={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS274=3577,3603the atoms involved in each of the contacts you wish to calculateREFERENCE274=0.28691A reference value for a given contact, by default is 0WEIGHT274=1.0A weight value for a given contact, by default is 1SWITCH274={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS275=3643,3697the atoms involved in each of the contacts you wish to calculateREFERENCE275=0.19785A reference value for a given contact, by default is 0WEIGHT275=1.0A weight value for a given contact, by default is 1SWITCH275={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS276=3654,3712the atoms involved in each of the contacts you wish to calculateREFERENCE276=0.14279A reference value for a given contact, by default is 0WEIGHT276=1.0A weight value for a given contact, by default is 1SWITCH276={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS277=3659,3741the atoms involved in each of the contacts you wish to calculateREFERENCE277=0.76807A reference value for a given contact, by default is 0WEIGHT277=1.0A weight value for a given contact, by default is 1SWITCH277={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS278=3659,3751the atoms involved in each of the contacts you wish to calculateREFERENCE278=0.67881A reference value for a given contact, by default is 0WEIGHT278=1.0A weight value for a given contact, by default is 1SWITCH278={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS279=3676,3751the atoms involved in each of the contacts you wish to calculateREFERENCE279=0.30158A reference value for a given contact, by default is 0WEIGHT279=1.0A weight value for a given contact, by default is 1SWITCH279={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS280=3900,3949the atoms involved in each of the contacts you wish to calculateREFERENCE280=0.20911A reference value for a given contact, by default is 0WEIGHT280=1.0A weight value for a given contact, by default is 1SWITCH280={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS281=3968,4023the atoms involved in each of the contacts you wish to calculateREFERENCE281=0.81921A reference value for a given contact, by default is 0WEIGHT281=1.0A weight value for a given contact, by default is 1SWITCH281={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS282=4056,4096the atoms involved in each of the contacts you wish to calculateREFERENCE282=0.36896A reference value for a given contact, by default is 0WEIGHT282=1.0A weight value for a given contact, by default is 1SWITCH282={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS283=4096,4166the atoms involved in each of the contacts you wish to calculateREFERENCE283=0.34588A reference value for a given contact, by default is 0WEIGHT283=1.0A weight value for a given contact, by default is 1SWITCH283={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS284=4139,4166the atoms involved in each of the contacts you wish to calculateREFERENCE284=0.39980A reference value for a given contact, by default is 0WEIGHT284=1.0A weight value for a given contact, by default is 1SWITCH284={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS285=2768,863the atoms involved in each of the contacts you wish to calculateREFERENCE285=0.02232A reference value for a given contact, by default is 0WEIGHT285=1.0A weight value for a given contact, by default is 1SWITCH285={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS286=2769,866the atoms involved in each of the contacts you wish to calculateREFERENCE286=0.03230A reference value for a given contact, by default is 0WEIGHT286=1.0A weight value for a given contact, by default is 1SWITCH286={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS287=2771,860the atoms involved in each of the contacts you wish to calculateREFERENCE287=0.03332A reference value for a given contact, by default is 0WEIGHT287=1.0A weight value for a given contact, by default is 1SWITCH287={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS288=2771,857the atoms involved in each of the contacts you wish to calculateREFERENCE288=0.03910A reference value for a given contact, by default is 0WEIGHT288=1.0A weight value for a given contact, by default is 1SWITCH288={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS289=2774,846the atoms involved in each of the contacts you wish to calculateREFERENCE289=0.03272A reference value for a given contact, by default is 0WEIGHT289=1.0A weight value for a given contact, by default is 1SWITCH289={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS290=2774,850the atoms involved in each of the contacts you wish to calculateREFERENCE290=0.04878A reference value for a given contact, by default is 0WEIGHT290=1.0A weight value for a given contact, by default is 1SWITCH290={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS291=2774,840the atoms involved in each of the contacts you wish to calculateREFERENCE291=0.08566A reference value for a given contact, by default is 0WEIGHT291=1.0A weight value for a given contact, by default is 1SWITCH291={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS292=2774,833the atoms involved in each of the contacts you wish to calculateREFERENCE292=0.02547A reference value for a given contact, by default is 0WEIGHT292=1.0A weight value for a given contact, by default is 1SWITCH292={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS293=2776,860the atoms involved in each of the contacts you wish to calculateREFERENCE293=0.03192A reference value for a given contact, by default is 0WEIGHT293=1.0A weight value for a given contact, by default is 1SWITCH293={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS294=1016,889the atoms involved in each of the contacts you wish to calculateREFERENCE294=0.02327A reference value for a given contact, by default is 0WEIGHT294=3.0A weight value for a given contact, by default is 1SWITCH294={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS295=2633,1016the atoms involved in each of the contacts you wish to calculateREFERENCE295=0.20395A reference value for a given contact, by default is 0WEIGHT295=3.0A weight value for a given contact, by default is 1SWITCH295={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS296=2704,2245the atoms involved in each of the contacts you wish to calculateREFERENCE296=0.02828A reference value for a given contact, by default is 0WEIGHT296=3.0A weight value for a given contact, by default is 1SWITCH296={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS297=2719,889the atoms involved in each of the contacts you wish to calculateREFERENCE297=0.06515A reference value for a given contact, by default is 0WEIGHT297=3.0A weight value for a given contact, by default is 1SWITCH297={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS298=2719,2633the atoms involved in each of the contacts you wish to calculateREFERENCE298=0.39245A reference value for a given contact, by default is 0WEIGHT298=3.0A weight value for a given contact, by default is 1SWITCH298={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS299=3097,2704the atoms involved in each of the contacts you wish to calculateREFERENCE299=0.10232A reference value for a given contact, by default is 0WEIGHT299=3.0A weight value for a given contact, by default is 1SWITCH299={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS300=819,254the atoms involved in each of the contacts you wish to calculateREFERENCE300=0.59625A reference value for a given contact, by default is 0WEIGHT300=3.0A weight value for a given contact, by default is 1SWITCH300={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS301=951,889the atoms involved in each of the contacts you wish to calculateREFERENCE301=0.22280A reference value for a given contact, by default is 0WEIGHT301=3.0A weight value for a given contact, by default is 1SWITCH301={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS302=951,800the atoms involved in each of the contacts you wish to calculateREFERENCE302=0.79142A reference value for a given contact, by default is 0WEIGHT302=3.0A weight value for a given contact, by default is 1SWITCH302={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS303=1001,935the atoms involved in each of the contacts you wish to calculateREFERENCE303=0.28462A reference value for a given contact, by default is 0WEIGHT303=3.0A weight value for a given contact, by default is 1SWITCH303={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS304=2740,2113the atoms involved in each of the contacts you wish to calculateREFERENCE304=0.72702A reference value for a given contact, by default is 0WEIGHT304=3.0A weight value for a given contact, by default is 1SWITCH304={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS305=1129,1256the atoms involved in each of the contacts you wish to calculateREFERENCE305=0.61925A reference value for a given contact, by default is 0WEIGHT305=3.0A weight value for a given contact, by default is 1SWITCH305={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS306=1133,1162the atoms involved in each of the contacts you wish to calculateREFERENCE306=0.98667A reference value for a given contact, by default is 0WEIGHT306=1.0A weight value for a given contact, by default is 1SWITCH306={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapLABEL=cmap_activea label for the action so that its output can be referenced in the input to other actionsCMDIST... CONTACTMAP # --- End of included input ---calculate the distance with respect to the provided reference contact map
# Distance form inactive cmap The CONTACTMAP action with label cmap_active calculates the following quantities:
Quantity Description cmap_active.contact By not using SUM or CMDIST each contact will be stored in a component INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cmap_inactive.dat # The command: # INCLUDE FILE=cmap_inactive.dat # ensures PLUMED loads the contents of the file called cmap_inactive.dat # The contents of this file are shown below (click the red comment to hide them).file to be includedCONTACTMAP...Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More detailsATOMS1=198,499the atoms involved in each of the contacts you wish to calculateREFERENCE1=0.19477A reference value for a given contact, by default is 0WEIGHT1=1.0A weight value for a given contact, by default is 1SWITCH1={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS2=200,501the atoms involved in each of the contacts you wish to calculateREFERENCE2=0.82187A reference value for a given contact, by default is 0WEIGHT2=1.0A weight value for a given contact, by default is 1SWITCH2={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS3=240,470the atoms involved in each of the contacts you wish to calculateREFERENCE3=0.29332A reference value for a given contact, by default is 0WEIGHT3=1.0A weight value for a given contact, by default is 1SWITCH3={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS4=300,321the atoms involved in each of the contacts you wish to calculateREFERENCE4=0.68202A reference value for a given contact, by default is 0WEIGHT4=1.0A weight value for a given contact, by default is 1SWITCH4={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS5=303,430the atoms involved in each of the contacts you wish to calculateREFERENCE5=0.23475A reference value for a given contact, by default is 0WEIGHT5=1.0A weight value for a given contact, by default is 1SWITCH5={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS6=321,453the atoms involved in each of the contacts you wish to calculateREFERENCE6=0.65706A reference value for a given contact, by default is 0WEIGHT6=1.0A weight value for a given contact, by default is 1SWITCH6={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS7=335,1572the atoms involved in each of the contacts you wish to calculateREFERENCE7=0.46176A reference value for a given contact, by default is 0WEIGHT7=1.0A weight value for a given contact, by default is 1SWITCH7={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS8=342,360the atoms involved in each of the contacts you wish to calculateREFERENCE8=0.53931A reference value for a given contact, by default is 0WEIGHT8=1.0A weight value for a given contact, by default is 1SWITCH8={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS9=390,402the atoms involved in each of the contacts you wish to calculateREFERENCE9=0.32354A reference value for a given contact, by default is 0WEIGHT9=1.0A weight value for a given contact, by default is 1SWITCH9={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS10=501,688the atoms involved in each of the contacts you wish to calculateREFERENCE10=0.88091A reference value for a given contact, by default is 0WEIGHT10=1.0A weight value for a given contact, by default is 1SWITCH10={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS11=520,628the atoms involved in each of the contacts you wish to calculateREFERENCE11=0.25793A reference value for a given contact, by default is 0WEIGHT11=1.0A weight value for a given contact, by default is 1SWITCH11={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS12=520,631the atoms involved in each of the contacts you wish to calculateREFERENCE12=0.36305A reference value for a given contact, by default is 0WEIGHT12=1.0A weight value for a given contact, by default is 1SWITCH12={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS13=523,628the atoms involved in each of the contacts you wish to calculateREFERENCE13=0.34964A reference value for a given contact, by default is 0WEIGHT13=1.0A weight value for a given contact, by default is 1SWITCH13={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS14=523,631the atoms involved in each of the contacts you wish to calculateREFERENCE14=0.76648A reference value for a given contact, by default is 0WEIGHT14=1.0A weight value for a given contact, by default is 1SWITCH14={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS15=553,580the atoms involved in each of the contacts you wish to calculateREFERENCE15=0.29621A reference value for a given contact, by default is 0WEIGHT15=1.0A weight value for a given contact, by default is 1SWITCH15={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS16=669,688the atoms involved in each of the contacts you wish to calculateREFERENCE16=0.38112A reference value for a given contact, by default is 0WEIGHT16=1.0A weight value for a given contact, by default is 1SWITCH16={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS17=686,1482the atoms involved in each of the contacts you wish to calculateREFERENCE17=0.25898A reference value for a given contact, by default is 0WEIGHT17=1.0A weight value for a given contact, by default is 1SWITCH17={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS18=704,1482the atoms involved in each of the contacts you wish to calculateREFERENCE18=0.40398A reference value for a given contact, by default is 0WEIGHT18=1.0A weight value for a given contact, by default is 1SWITCH18={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS19=765,789the atoms involved in each of the contacts you wish to calculateREFERENCE19=0.64805A reference value for a given contact, by default is 0WEIGHT19=1.0A weight value for a given contact, by default is 1SWITCH19={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS20=765,960the atoms involved in each of the contacts you wish to calculateREFERENCE20=0.19012A reference value for a given contact, by default is 0WEIGHT20=1.0A weight value for a given contact, by default is 1SWITCH20={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS21=789,833the atoms involved in each of the contacts you wish to calculateREFERENCE21=0.38085A reference value for a given contact, by default is 0WEIGHT21=1.0A weight value for a given contact, by default is 1SWITCH21={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS22=808,828the atoms involved in each of the contacts you wish to calculateREFERENCE22=0.60057A reference value for a given contact, by default is 0WEIGHT22=1.0A weight value for a given contact, by default is 1SWITCH22={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS23=823,1388the atoms involved in each of the contacts you wish to calculateREFERENCE23=0.37469A reference value for a given contact, by default is 0WEIGHT23=1.0A weight value for a given contact, by default is 1SWITCH23={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS24=828,899the atoms involved in each of the contacts you wish to calculateREFERENCE24=0.22317A reference value for a given contact, by default is 0WEIGHT24=1.0A weight value for a given contact, by default is 1SWITCH24={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS25=833,899the atoms involved in each of the contacts you wish to calculateREFERENCE25=0.27322A reference value for a given contact, by default is 0WEIGHT25=1.0A weight value for a given contact, by default is 1SWITCH25={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS26=836,909the atoms involved in each of the contacts you wish to calculateREFERENCE26=0.21442A reference value for a given contact, by default is 0WEIGHT26=1.0A weight value for a given contact, by default is 1SWITCH26={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS27=847,909the atoms involved in each of the contacts you wish to calculateREFERENCE27=0.46358A reference value for a given contact, by default is 0WEIGHT27=1.0A weight value for a given contact, by default is 1SWITCH27={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS28=858,899the atoms involved in each of the contacts you wish to calculateREFERENCE28=0.26031A reference value for a given contact, by default is 0WEIGHT28=1.0A weight value for a given contact, by default is 1SWITCH28={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS29=858,909the atoms involved in each of the contacts you wish to calculateREFERENCE29=0.14565A reference value for a given contact, by default is 0WEIGHT29=1.0A weight value for a given contact, by default is 1SWITCH29={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS30=872,923the atoms involved in each of the contacts you wish to calculateREFERENCE30=0.10178A reference value for a given contact, by default is 0WEIGHT30=1.0A weight value for a given contact, by default is 1SWITCH30={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS31=894,923the atoms involved in each of the contacts you wish to calculateREFERENCE31=0.27506A reference value for a given contact, by default is 0WEIGHT31=1.0A weight value for a given contact, by default is 1SWITCH31={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS32=955,998the atoms involved in each of the contacts you wish to calculateREFERENCE32=0.42979A reference value for a given contact, by default is 0WEIGHT32=1.0A weight value for a given contact, by default is 1SWITCH32={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS33=955,2583the atoms involved in each of the contacts you wish to calculateREFERENCE33=0.10079A reference value for a given contact, by default is 0WEIGHT33=1.0A weight value for a given contact, by default is 1SWITCH33={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS34=977,1025the atoms involved in each of the contacts you wish to calculateREFERENCE34=0.24531A reference value for a given contact, by default is 0WEIGHT34=1.0A weight value for a given contact, by default is 1SWITCH34={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS35=993,1035the atoms involved in each of the contacts you wish to calculateREFERENCE35=0.30893A reference value for a given contact, by default is 0WEIGHT35=1.0A weight value for a given contact, by default is 1SWITCH35={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS36=998,2587the atoms involved in each of the contacts you wish to calculateREFERENCE36=0.28835A reference value for a given contact, by default is 0WEIGHT36=1.0A weight value for a given contact, by default is 1SWITCH36={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS37=1005,2580the atoms involved in each of the contacts you wish to calculateREFERENCE37=0.09148A reference value for a given contact, by default is 0WEIGHT37=1.0A weight value for a given contact, by default is 1SWITCH37={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS38=1005,2587the atoms involved in each of the contacts you wish to calculateREFERENCE38=0.46956A reference value for a given contact, by default is 0WEIGHT38=1.0A weight value for a given contact, by default is 1SWITCH38={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS39=1010,2583the atoms involved in each of the contacts you wish to calculateREFERENCE39=0.46876A reference value for a given contact, by default is 0WEIGHT39=1.0A weight value for a given contact, by default is 1SWITCH39={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS40=1020,1056the atoms involved in each of the contacts you wish to calculateREFERENCE40=0.33358A reference value for a given contact, by default is 0WEIGHT40=1.0A weight value for a given contact, by default is 1SWITCH40={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS41=1020,1072the atoms involved in each of the contacts you wish to calculateREFERENCE41=0.30196A reference value for a given contact, by default is 0WEIGHT41=1.0A weight value for a given contact, by default is 1SWITCH41={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS42=1020,2565the atoms involved in each of the contacts you wish to calculateREFERENCE42=0.19117A reference value for a given contact, by default is 0WEIGHT42=1.0A weight value for a given contact, by default is 1SWITCH42={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS43=1056,2580the atoms involved in each of the contacts you wish to calculateREFERENCE43=0.25607A reference value for a given contact, by default is 0WEIGHT43=1.0A weight value for a given contact, by default is 1SWITCH43={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS44=1084,1121the atoms involved in each of the contacts you wish to calculateREFERENCE44=0.83874A reference value for a given contact, by default is 0WEIGHT44=1.0A weight value for a given contact, by default is 1SWITCH44={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS45=1084,1269the atoms involved in each of the contacts you wish to calculateREFERENCE45=0.34164A reference value for a given contact, by default is 0WEIGHT45=1.0A weight value for a given contact, by default is 1SWITCH45={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS46=1087,1269the atoms involved in each of the contacts you wish to calculateREFERENCE46=0.24262A reference value for a given contact, by default is 0WEIGHT46=1.0A weight value for a given contact, by default is 1SWITCH46={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS47=1094,1121the atoms involved in each of the contacts you wish to calculateREFERENCE47=0.38540A reference value for a given contact, by default is 0WEIGHT47=1.0A weight value for a given contact, by default is 1SWITCH47={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS48=1201,1961the atoms involved in each of the contacts you wish to calculateREFERENCE48=0.57081A reference value for a given contact, by default is 0WEIGHT48=1.0A weight value for a given contact, by default is 1SWITCH48={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS49=1201,2027the atoms involved in each of the contacts you wish to calculateREFERENCE49=0.34419A reference value for a given contact, by default is 0WEIGHT49=1.0A weight value for a given contact, by default is 1SWITCH49={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS50=1201,2493the atoms involved in each of the contacts you wish to calculateREFERENCE50=0.73504A reference value for a given contact, by default is 0WEIGHT50=1.0A weight value for a given contact, by default is 1SWITCH50={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS51=1213,1973the atoms involved in each of the contacts you wish to calculateREFERENCE51=0.72698A reference value for a given contact, by default is 0WEIGHT51=1.0A weight value for a given contact, by default is 1SWITCH51={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS52=1213,2027the atoms involved in each of the contacts you wish to calculateREFERENCE52=0.20111A reference value for a given contact, by default is 0WEIGHT52=1.0A weight value for a given contact, by default is 1SWITCH52={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS53=1234,2534the atoms involved in each of the contacts you wish to calculateREFERENCE53=0.36844A reference value for a given contact, by default is 0WEIGHT53=1.0A weight value for a given contact, by default is 1SWITCH53={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS54=1234,2539the atoms involved in each of the contacts you wish to calculateREFERENCE54=0.85596A reference value for a given contact, by default is 0WEIGHT54=1.0A weight value for a given contact, by default is 1SWITCH54={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS55=1240,2534the atoms involved in each of the contacts you wish to calculateREFERENCE55=0.81237A reference value for a given contact, by default is 0WEIGHT55=1.0A weight value for a given contact, by default is 1SWITCH55={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS56=1240,2537the atoms involved in each of the contacts you wish to calculateREFERENCE56=0.60304A reference value for a given contact, by default is 0WEIGHT56=1.0A weight value for a given contact, by default is 1SWITCH56={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS57=1264,1473the atoms involved in each of the contacts you wish to calculateREFERENCE57=0.90591A reference value for a given contact, by default is 0WEIGHT57=1.0A weight value for a given contact, by default is 1SWITCH57={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS58=1312,1433the atoms involved in each of the contacts you wish to calculateREFERENCE58=0.78160A reference value for a given contact, by default is 0WEIGHT58=1.0A weight value for a given contact, by default is 1SWITCH58={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS59=1361,1397the atoms involved in each of the contacts you wish to calculateREFERENCE59=0.36089A reference value for a given contact, by default is 0WEIGHT59=1.0A weight value for a given contact, by default is 1SWITCH59={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS60=1372,1400the atoms involved in each of the contacts you wish to calculateREFERENCE60=0.60498A reference value for a given contact, by default is 0WEIGHT60=1.0A weight value for a given contact, by default is 1SWITCH60={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS61=1521,2396the atoms involved in each of the contacts you wish to calculateREFERENCE61=0.56552A reference value for a given contact, by default is 0WEIGHT61=1.0A weight value for a given contact, by default is 1SWITCH61={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS62=1523,1576the atoms involved in each of the contacts you wish to calculateREFERENCE62=0.19671A reference value for a given contact, by default is 0WEIGHT62=1.0A weight value for a given contact, by default is 1SWITCH62={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS63=1523,2363the atoms involved in each of the contacts you wish to calculateREFERENCE63=0.23925A reference value for a given contact, by default is 0WEIGHT63=1.0A weight value for a given contact, by default is 1SWITCH63={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS64=1535,1576the atoms involved in each of the contacts you wish to calculateREFERENCE64=0.16528A reference value for a given contact, by default is 0WEIGHT64=1.0A weight value for a given contact, by default is 1SWITCH64={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS65=1569,1587the atoms involved in each of the contacts you wish to calculateREFERENCE65=0.59177A reference value for a given contact, by default is 0WEIGHT65=1.0A weight value for a given contact, by default is 1SWITCH65={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS66=1569,1642the atoms involved in each of the contacts you wish to calculateREFERENCE66=0.39379A reference value for a given contact, by default is 0WEIGHT66=1.0A weight value for a given contact, by default is 1SWITCH66={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS67=1611,2309the atoms involved in each of the contacts you wish to calculateREFERENCE67=0.81477A reference value for a given contact, by default is 0WEIGHT67=1.0A weight value for a given contact, by default is 1SWITCH67={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS68=1674,1735the atoms involved in each of the contacts you wish to calculateREFERENCE68=0.14655A reference value for a given contact, by default is 0WEIGHT68=1.0A weight value for a given contact, by default is 1SWITCH68={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS69=1752,1783the atoms involved in each of the contacts you wish to calculateREFERENCE69=0.39069A reference value for a given contact, by default is 0WEIGHT69=1.0A weight value for a given contact, by default is 1SWITCH69={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS70=1804,1858the atoms involved in each of the contacts you wish to calculateREFERENCE70=0.82473A reference value for a given contact, by default is 0WEIGHT70=1.0A weight value for a given contact, by default is 1SWITCH70={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS71=1807,1858the atoms involved in each of the contacts you wish to calculateREFERENCE71=0.84407A reference value for a given contact, by default is 0WEIGHT71=1.0A weight value for a given contact, by default is 1SWITCH71={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS72=2051,4237the atoms involved in each of the contacts you wish to calculateREFERENCE72=0.32885A reference value for a given contact, by default is 0WEIGHT72=1.0A weight value for a given contact, by default is 1SWITCH72={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS73=2086,2182the atoms involved in each of the contacts you wish to calculateREFERENCE73=0.89453A reference value for a given contact, by default is 0WEIGHT73=1.0A weight value for a given contact, by default is 1SWITCH73={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS74=2105,2196the atoms involved in each of the contacts you wish to calculateREFERENCE74=0.22979A reference value for a given contact, by default is 0WEIGHT74=1.0A weight value for a given contact, by default is 1SWITCH74={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS75=2105,3164the atoms involved in each of the contacts you wish to calculateREFERENCE75=0.72287A reference value for a given contact, by default is 0WEIGHT75=1.0A weight value for a given contact, by default is 1SWITCH75={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS76=2177,2638the atoms involved in each of the contacts you wish to calculateREFERENCE76=0.17509A reference value for a given contact, by default is 0WEIGHT76=1.0A weight value for a given contact, by default is 1SWITCH76={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS77=2177,2641the atoms involved in each of the contacts you wish to calculateREFERENCE77=0.02620A reference value for a given contact, by default is 0WEIGHT77=1.0A weight value for a given contact, by default is 1SWITCH77={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS78=2177,2662the atoms involved in each of the contacts you wish to calculateREFERENCE78=0.01382A reference value for a given contact, by default is 0WEIGHT78=1.0A weight value for a given contact, by default is 1SWITCH78={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS79=2177,2676the atoms involved in each of the contacts you wish to calculateREFERENCE79=0.01187A reference value for a given contact, by default is 0WEIGHT79=1.0A weight value for a given contact, by default is 1SWITCH79={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS80=2180,2638the atoms involved in each of the contacts you wish to calculateREFERENCE80=0.04643A reference value for a given contact, by default is 0WEIGHT80=1.0A weight value for a given contact, by default is 1SWITCH80={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS81=2180,2641the atoms involved in each of the contacts you wish to calculateREFERENCE81=0.03525A reference value for a given contact, by default is 0WEIGHT81=1.0A weight value for a given contact, by default is 1SWITCH81={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS82=2212,2606the atoms involved in each of the contacts you wish to calculateREFERENCE82=0.15784A reference value for a given contact, by default is 0WEIGHT82=1.0A weight value for a given contact, by default is 1SWITCH82={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS83=2212,2609the atoms involved in each of the contacts you wish to calculateREFERENCE83=0.28476A reference value for a given contact, by default is 0WEIGHT83=1.0A weight value for a given contact, by default is 1SWITCH83={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS84=2212,2638the atoms involved in each of the contacts you wish to calculateREFERENCE84=0.14530A reference value for a given contact, by default is 0WEIGHT84=1.0A weight value for a given contact, by default is 1SWITCH84={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS85=2215,2611the atoms involved in each of the contacts you wish to calculateREFERENCE85=0.48809A reference value for a given contact, by default is 0WEIGHT85=1.0A weight value for a given contact, by default is 1SWITCH85={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS86=2217,2270the atoms involved in each of the contacts you wish to calculateREFERENCE86=0.70609A reference value for a given contact, by default is 0WEIGHT86=1.0A weight value for a given contact, by default is 1SWITCH86={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS87=2229,2258the atoms involved in each of the contacts you wish to calculateREFERENCE87=0.79690A reference value for a given contact, by default is 0WEIGHT87=1.0A weight value for a given contact, by default is 1SWITCH87={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS88=2229,2592the atoms involved in each of the contacts you wish to calculateREFERENCE88=0.43039A reference value for a given contact, by default is 0WEIGHT88=1.0A weight value for a given contact, by default is 1SWITCH88={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS89=2229,2609the atoms involved in each of the contacts you wish to calculateREFERENCE89=0.11438A reference value for a given contact, by default is 0WEIGHT89=1.0A weight value for a given contact, by default is 1SWITCH89={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS90=2234,2606the atoms involved in each of the contacts you wish to calculateREFERENCE90=0.26552A reference value for a given contact, by default is 0WEIGHT90=1.0A weight value for a given contact, by default is 1SWITCH90={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS91=2258,2592the atoms involved in each of the contacts you wish to calculateREFERENCE91=0.49215A reference value for a given contact, by default is 0WEIGHT91=1.0A weight value for a given contact, by default is 1SWITCH91={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS92=2284,2954the atoms involved in each of the contacts you wish to calculateREFERENCE92=0.69115A reference value for a given contact, by default is 0WEIGHT92=1.0A weight value for a given contact, by default is 1SWITCH92={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS93=2345,2518the atoms involved in each of the contacts you wish to calculateREFERENCE93=0.86906A reference value for a given contact, by default is 0WEIGHT93=1.0A weight value for a given contact, by default is 1SWITCH93={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS94=2398,2465the atoms involved in each of the contacts you wish to calculateREFERENCE94=0.51553A reference value for a given contact, by default is 0WEIGHT94=1.0A weight value for a given contact, by default is 1SWITCH94={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS95=2515,2539the atoms involved in each of the contacts you wish to calculateREFERENCE95=0.78265A reference value for a given contact, by default is 0WEIGHT95=1.0A weight value for a given contact, by default is 1SWITCH95={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS96=2563,2611the atoms involved in each of the contacts you wish to calculateREFERENCE96=0.31969A reference value for a given contact, by default is 0WEIGHT96=1.0A weight value for a given contact, by default is 1SWITCH96={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS97=2565,2616the atoms involved in each of the contacts you wish to calculateREFERENCE97=0.35057A reference value for a given contact, by default is 0WEIGHT97=1.0A weight value for a given contact, by default is 1SWITCH97={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS98=2580,2611the atoms involved in each of the contacts you wish to calculateREFERENCE98=0.27572A reference value for a given contact, by default is 0WEIGHT98=1.0A weight value for a given contact, by default is 1SWITCH98={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS99=2580,2616the atoms involved in each of the contacts you wish to calculateREFERENCE99=0.15858A reference value for a given contact, by default is 0WEIGHT99=1.0A weight value for a given contact, by default is 1SWITCH99={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS100=2587,2616the atoms involved in each of the contacts you wish to calculateREFERENCE100=0.78874A reference value for a given contact, by default is 0WEIGHT100=1.0A weight value for a given contact, by default is 1SWITCH100={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS101=2660,2760the atoms involved in each of the contacts you wish to calculateREFERENCE101=0.22866A reference value for a given contact, by default is 0WEIGHT101=1.0A weight value for a given contact, by default is 1SWITCH101={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS102=2660,2765the atoms involved in each of the contacts you wish to calculateREFERENCE102=0.22784A reference value for a given contact, by default is 0WEIGHT102=1.0A weight value for a given contact, by default is 1SWITCH102={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS103=2662,2723the atoms involved in each of the contacts you wish to calculateREFERENCE103=0.12844A reference value for a given contact, by default is 0WEIGHT103=1.0A weight value for a given contact, by default is 1SWITCH103={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS104=2679,2723the atoms involved in each of the contacts you wish to calculateREFERENCE104=0.59776A reference value for a given contact, by default is 0WEIGHT104=1.0A weight value for a given contact, by default is 1SWITCH104={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS105=2723,2760the atoms involved in each of the contacts you wish to calculateREFERENCE105=0.62102A reference value for a given contact, by default is 0WEIGHT105=1.0A weight value for a given contact, by default is 1SWITCH105={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS106=2745,3145the atoms involved in each of the contacts you wish to calculateREFERENCE106=0.14768A reference value for a given contact, by default is 0WEIGHT106=1.0A weight value for a given contact, by default is 1SWITCH106={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS107=2745,3150the atoms involved in each of the contacts you wish to calculateREFERENCE107=0.07435A reference value for a given contact, by default is 0WEIGHT107=1.0A weight value for a given contact, by default is 1SWITCH107={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS108=2765,3129the atoms involved in each of the contacts you wish to calculateREFERENCE108=0.03342A reference value for a given contact, by default is 0WEIGHT108=1.0A weight value for a given contact, by default is 1SWITCH108={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS109=2765,3145the atoms involved in each of the contacts you wish to calculateREFERENCE109=0.02063A reference value for a given contact, by default is 0WEIGHT109=1.0A weight value for a given contact, by default is 1SWITCH109={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS110=2781,3105the atoms involved in each of the contacts you wish to calculateREFERENCE110=0.12153A reference value for a given contact, by default is 0WEIGHT110=1.0A weight value for a given contact, by default is 1SWITCH110={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS111=2781,3129the atoms involved in each of the contacts you wish to calculateREFERENCE111=0.04228A reference value for a given contact, by default is 0WEIGHT111=1.0A weight value for a given contact, by default is 1SWITCH111={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS112=2781,3145the atoms involved in each of the contacts you wish to calculateREFERENCE112=0.02329A reference value for a given contact, by default is 0WEIGHT112=1.0A weight value for a given contact, by default is 1SWITCH112={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS113=2784,3105the atoms involved in each of the contacts you wish to calculateREFERENCE113=0.05357A reference value for a given contact, by default is 0WEIGHT113=1.0A weight value for a given contact, by default is 1SWITCH113={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS114=2803,3020the atoms involved in each of the contacts you wish to calculateREFERENCE114=0.28057A reference value for a given contact, by default is 0WEIGHT114=1.0A weight value for a given contact, by default is 1SWITCH114={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS115=2803,3026the atoms involved in each of the contacts you wish to calculateREFERENCE115=0.17971A reference value for a given contact, by default is 0WEIGHT115=1.0A weight value for a given contact, by default is 1SWITCH115={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS116=2803,3105the atoms involved in each of the contacts you wish to calculateREFERENCE116=0.17037A reference value for a given contact, by default is 0WEIGHT116=1.0A weight value for a given contact, by default is 1SWITCH116={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS117=2803,3124the atoms involved in each of the contacts you wish to calculateREFERENCE117=0.24364A reference value for a given contact, by default is 0WEIGHT117=1.0A weight value for a given contact, by default is 1SWITCH117={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS118=2803,3129the atoms involved in each of the contacts you wish to calculateREFERENCE118=0.10737A reference value for a given contact, by default is 0WEIGHT118=1.0A weight value for a given contact, by default is 1SWITCH118={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS119=2808,3105the atoms involved in each of the contacts you wish to calculateREFERENCE119=0.11014A reference value for a given contact, by default is 0WEIGHT119=1.0A weight value for a given contact, by default is 1SWITCH119={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS120=2826,3026the atoms involved in each of the contacts you wish to calculateREFERENCE120=0.25772A reference value for a given contact, by default is 0WEIGHT120=1.0A weight value for a given contact, by default is 1SWITCH120={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS121=2883,3587the atoms involved in each of the contacts you wish to calculateREFERENCE121=0.39678A reference value for a given contact, by default is 0WEIGHT121=1.0A weight value for a given contact, by default is 1SWITCH121={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS122=2889,2913the atoms involved in each of the contacts you wish to calculateREFERENCE122=0.80942A reference value for a given contact, by default is 0WEIGHT122=1.0A weight value for a given contact, by default is 1SWITCH122={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS123=2913,3498the atoms involved in each of the contacts you wish to calculateREFERENCE123=0.88622A reference value for a given contact, by default is 0WEIGHT123=1.0A weight value for a given contact, by default is 1SWITCH123={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS124=2930,3498the atoms involved in each of the contacts you wish to calculateREFERENCE124=0.70784A reference value for a given contact, by default is 0WEIGHT124=1.0A weight value for a given contact, by default is 1SWITCH124={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS125=2954,3256the atoms involved in each of the contacts you wish to calculateREFERENCE125=0.89550A reference value for a given contact, by default is 0WEIGHT125=1.0A weight value for a given contact, by default is 1SWITCH125={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS126=2976,3196the atoms involved in each of the contacts you wish to calculateREFERENCE126=0.16936A reference value for a given contact, by default is 0WEIGHT126=1.0A weight value for a given contact, by default is 1SWITCH126={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS127=3005,3124the atoms involved in each of the contacts you wish to calculateREFERENCE127=0.79504A reference value for a given contact, by default is 0WEIGHT127=1.0A weight value for a given contact, by default is 1SWITCH127={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS128=3015,3110the atoms involved in each of the contacts you wish to calculateREFERENCE128=0.33168A reference value for a given contact, by default is 0WEIGHT128=1.0A weight value for a given contact, by default is 1SWITCH128={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS129=3015,3124the atoms involved in each of the contacts you wish to calculateREFERENCE129=0.34342A reference value for a given contact, by default is 0WEIGHT129=1.0A weight value for a given contact, by default is 1SWITCH129={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS130=3018,3084the atoms involved in each of the contacts you wish to calculateREFERENCE130=0.84086A reference value for a given contact, by default is 0WEIGHT130=1.0A weight value for a given contact, by default is 1SWITCH130={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS131=3026,3084the atoms involved in each of the contacts you wish to calculateREFERENCE131=0.43254A reference value for a given contact, by default is 0WEIGHT131=1.0A weight value for a given contact, by default is 1SWITCH131={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS132=3069,3110the atoms involved in each of the contacts you wish to calculateREFERENCE132=0.23720A reference value for a given contact, by default is 0WEIGHT132=1.0A weight value for a given contact, by default is 1SWITCH132={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS133=3159,3209the atoms involved in each of the contacts you wish to calculateREFERENCE133=0.21219A reference value for a given contact, by default is 0WEIGHT133=1.0A weight value for a given contact, by default is 1SWITCH133={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS134=3179,3221the atoms involved in each of the contacts you wish to calculateREFERENCE134=0.81272A reference value for a given contact, by default is 0WEIGHT134=1.0A weight value for a given contact, by default is 1SWITCH134={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS135=3193,3237the atoms involved in each of the contacts you wish to calculateREFERENCE135=0.22442A reference value for a given contact, by default is 0WEIGHT135=1.0A weight value for a given contact, by default is 1SWITCH135={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS136=3235,4061the atoms involved in each of the contacts you wish to calculateREFERENCE136=0.83713A reference value for a given contact, by default is 0WEIGHT136=1.0A weight value for a given contact, by default is 1SWITCH136={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS137=3291,4004the atoms involved in each of the contacts you wish to calculateREFERENCE137=0.81622A reference value for a given contact, by default is 0WEIGHT137=1.0A weight value for a given contact, by default is 1SWITCH137={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS138=3311,3370the atoms involved in each of the contacts you wish to calculateREFERENCE138=0.38082A reference value for a given contact, by default is 0WEIGHT138=1.0A weight value for a given contact, by default is 1SWITCH138={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS139=3365,3404the atoms involved in each of the contacts you wish to calculateREFERENCE139=0.34954A reference value for a given contact, by default is 0WEIGHT139=1.0A weight value for a given contact, by default is 1SWITCH139={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS140=3404,3877the atoms involved in each of the contacts you wish to calculateREFERENCE140=0.59022A reference value for a given contact, by default is 0WEIGHT140=1.0A weight value for a given contact, by default is 1SWITCH140={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS141=3490,3530the atoms involved in each of the contacts you wish to calculateREFERENCE141=0.33777A reference value for a given contact, by default is 0WEIGHT141=1.0A weight value for a given contact, by default is 1SWITCH141={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS142=3504,3530the atoms involved in each of the contacts you wish to calculateREFERENCE142=0.79742A reference value for a given contact, by default is 0WEIGHT142=1.0A weight value for a given contact, by default is 1SWITCH142={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS143=3525,3549the atoms involved in each of the contacts you wish to calculateREFERENCE143=0.48141A reference value for a given contact, by default is 0WEIGHT143=1.0A weight value for a given contact, by default is 1SWITCH143={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS144=3525,3563the atoms involved in each of the contacts you wish to calculateREFERENCE144=0.35683A reference value for a given contact, by default is 0WEIGHT144=1.0A weight value for a given contact, by default is 1SWITCH144={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS145=3613,3648the atoms involved in each of the contacts you wish to calculateREFERENCE145=0.30122A reference value for a given contact, by default is 0WEIGHT145=1.0A weight value for a given contact, by default is 1SWITCH145={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS146=3632,3659the atoms involved in each of the contacts you wish to calculateREFERENCE146=0.31375A reference value for a given contact, by default is 0WEIGHT146=1.0A weight value for a given contact, by default is 1SWITCH146={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS147=3712,3741the atoms involved in each of the contacts you wish to calculateREFERENCE147=0.73793A reference value for a given contact, by default is 0WEIGHT147=1.0A weight value for a given contact, by default is 1SWITCH147={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS148=3813,3949the atoms involved in each of the contacts you wish to calculateREFERENCE148=0.92565A reference value for a given contact, by default is 0WEIGHT148=1.0A weight value for a given contact, by default is 1SWITCH148={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS149=3853,3883the atoms involved in each of the contacts you wish to calculateREFERENCE149=0.32419A reference value for a given contact, by default is 0WEIGHT149=1.0A weight value for a given contact, by default is 1SWITCH149={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS150=3916,3970the atoms involved in each of the contacts you wish to calculateREFERENCE150=0.34800A reference value for a given contact, by default is 0WEIGHT150=1.0A weight value for a given contact, by default is 1SWITCH150={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS151=4018,4072the atoms involved in each of the contacts you wish to calculateREFERENCE151=0.33908A reference value for a given contact, by default is 0WEIGHT151=1.0A weight value for a given contact, by default is 1SWITCH151={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS152=4067,4108the atoms involved in each of the contacts you wish to calculateREFERENCE152=0.80391A reference value for a given contact, by default is 0WEIGHT152=1.0A weight value for a given contact, by default is 1SWITCH152={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS153=4096,4177the atoms involved in each of the contacts you wish to calculateREFERENCE153=0.67081A reference value for a given contact, by default is 0WEIGHT153=1.0A weight value for a given contact, by default is 1SWITCH153={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS154=4108,4177the atoms involved in each of the contacts you wish to calculateREFERENCE154=0.69077A reference value for a given contact, by default is 0WEIGHT154=1.0A weight value for a given contact, by default is 1SWITCH154={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS155=4139,4177the atoms involved in each of the contacts you wish to calculateREFERENCE155=0.83697A reference value for a given contact, by default is 0WEIGHT155=1.0A weight value for a given contact, by default is 1SWITCH155={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS156=4152,4196the atoms involved in each of the contacts you wish to calculateREFERENCE156=0.73808A reference value for a given contact, by default is 0WEIGHT156=1.0A weight value for a given contact, by default is 1SWITCH156={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS157=4235,4296the atoms involved in each of the contacts you wish to calculateREFERENCE157=0.25580A reference value for a given contact, by default is 0WEIGHT157=1.0A weight value for a given contact, by default is 1SWITCH157={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS158=1017,745the atoms involved in each of the contacts you wish to calculateREFERENCE158=0.03876A reference value for a given contact, by default is 0WEIGHT158=1.0A weight value for a given contact, by default is 1SWITCH158={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS159=1018,745the atoms involved in each of the contacts you wish to calculateREFERENCE159=0.04192A reference value for a given contact, by default is 0WEIGHT159=1.0A weight value for a given contact, by default is 1SWITCH159={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS160=1018,739the atoms involved in each of the contacts you wish to calculateREFERENCE160=0.04891A reference value for a given contact, by default is 0WEIGHT160=1.0A weight value for a given contact, by default is 1SWITCH160={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS161=200,499the atoms involved in each of the contacts you wish to calculateREFERENCE161=0.23969A reference value for a given contact, by default is 0WEIGHT161=1.0A weight value for a given contact, by default is 1SWITCH161={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS162=242,432the atoms involved in each of the contacts you wish to calculateREFERENCE162=0.21857A reference value for a given contact, by default is 0WEIGHT162=1.0A weight value for a given contact, by default is 1SWITCH162={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS163=300,427the atoms involved in each of the contacts you wish to calculateREFERENCE163=0.84223A reference value for a given contact, by default is 0WEIGHT163=1.0A weight value for a given contact, by default is 1SWITCH163={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS164=342,397the atoms involved in each of the contacts you wish to calculateREFERENCE164=0.74326A reference value for a given contact, by default is 0WEIGHT164=1.0A weight value for a given contact, by default is 1SWITCH164={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS165=342,400the atoms involved in each of the contacts you wish to calculateREFERENCE165=0.29721A reference value for a given contact, by default is 0WEIGHT165=1.0A weight value for a given contact, by default is 1SWITCH165={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS166=342,416the atoms involved in each of the contacts you wish to calculateREFERENCE166=0.26957A reference value for a given contact, by default is 0WEIGHT166=1.0A weight value for a given contact, by default is 1SWITCH166={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS167=342,427the atoms involved in each of the contacts you wish to calculateREFERENCE167=0.33249A reference value for a given contact, by default is 0WEIGHT167=1.0A weight value for a given contact, by default is 1SWITCH167={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS168=345,397the atoms involved in each of the contacts you wish to calculateREFERENCE168=0.73776A reference value for a given contact, by default is 0WEIGHT168=1.0A weight value for a given contact, by default is 1SWITCH168={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS169=345,400the atoms involved in each of the contacts you wish to calculateREFERENCE169=0.21571A reference value for a given contact, by default is 0WEIGHT169=1.0A weight value for a given contact, by default is 1SWITCH169={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS170=360,373the atoms involved in each of the contacts you wish to calculateREFERENCE170=0.27195A reference value for a given contact, by default is 0WEIGHT170=1.0A weight value for a given contact, by default is 1SWITCH170={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS171=360,397the atoms involved in each of the contacts you wish to calculateREFERENCE171=0.46136A reference value for a given contact, by default is 0WEIGHT171=1.0A weight value for a given contact, by default is 1SWITCH171={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS172=365,2830the atoms involved in each of the contacts you wish to calculateREFERENCE172=0.84617A reference value for a given contact, by default is 0WEIGHT172=1.0A weight value for a given contact, by default is 1SWITCH172={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS173=365,2833the atoms involved in each of the contacts you wish to calculateREFERENCE173=0.84406A reference value for a given contact, by default is 0WEIGHT173=1.0A weight value for a given contact, by default is 1SWITCH173={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS174=390,765the atoms involved in each of the contacts you wish to calculateREFERENCE174=0.85458A reference value for a given contact, by default is 0WEIGHT174=1.0A weight value for a given contact, by default is 1SWITCH174={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS175=390,768the atoms involved in each of the contacts you wish to calculateREFERENCE175=0.42586A reference value for a given contact, by default is 0WEIGHT175=1.0A weight value for a given contact, by default is 1SWITCH175={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS176=393,765the atoms involved in each of the contacts you wish to calculateREFERENCE176=0.55777A reference value for a given contact, by default is 0WEIGHT176=1.0A weight value for a given contact, by default is 1SWITCH176={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS177=393,768the atoms involved in each of the contacts you wish to calculateREFERENCE177=0.29863A reference value for a given contact, by default is 0WEIGHT177=1.0A weight value for a given contact, by default is 1SWITCH177={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS178=411,755the atoms involved in each of the contacts you wish to calculateREFERENCE178=0.20366A reference value for a given contact, by default is 0WEIGHT178=1.0A weight value for a given contact, by default is 1SWITCH178={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS179=411,765the atoms involved in each of the contacts you wish to calculateREFERENCE179=0.30938A reference value for a given contact, by default is 0WEIGHT179=1.0A weight value for a given contact, by default is 1SWITCH179={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS180=414,731the atoms involved in each of the contacts you wish to calculateREFERENCE180=0.20453A reference value for a given contact, by default is 0WEIGHT180=1.0A weight value for a given contact, by default is 1SWITCH180={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS181=448,714the atoms involved in each of the contacts you wish to calculateREFERENCE181=0.78222A reference value for a given contact, by default is 0WEIGHT181=1.0A weight value for a given contact, by default is 1SWITCH181={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS182=520,633the atoms involved in each of the contacts you wish to calculateREFERENCE182=0.80957A reference value for a given contact, by default is 0WEIGHT182=1.0A weight value for a given contact, by default is 1SWITCH182={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS183=547,590the atoms involved in each of the contacts you wish to calculateREFERENCE183=0.74992A reference value for a given contact, by default is 0WEIGHT183=1.0A weight value for a given contact, by default is 1SWITCH183={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS184=580,628the atoms involved in each of the contacts you wish to calculateREFERENCE184=0.56233A reference value for a given contact, by default is 0WEIGHT184=1.0A weight value for a given contact, by default is 1SWITCH184={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS185=590,628the atoms involved in each of the contacts you wish to calculateREFERENCE185=0.88095A reference value for a given contact, by default is 0WEIGHT185=1.0A weight value for a given contact, by default is 1SWITCH185={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS186=683,1482the atoms involved in each of the contacts you wish to calculateREFERENCE186=0.67992A reference value for a given contact, by default is 0WEIGHT186=1.0A weight value for a given contact, by default is 1SWITCH186={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS187=683,1485the atoms involved in each of the contacts you wish to calculateREFERENCE187=0.68501A reference value for a given contact, by default is 0WEIGHT187=1.0A weight value for a given contact, by default is 1SWITCH187={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS188=688,1482the atoms involved in each of the contacts you wish to calculateREFERENCE188=0.20827A reference value for a given contact, by default is 0WEIGHT188=1.0A weight value for a given contact, by default is 1SWITCH188={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS189=753,1416the atoms involved in each of the contacts you wish to calculateREFERENCE189=0.86816A reference value for a given contact, by default is 0WEIGHT189=1.0A weight value for a given contact, by default is 1SWITCH189={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS190=770,1413the atoms involved in each of the contacts you wish to calculateREFERENCE190=0.36316A reference value for a given contact, by default is 0WEIGHT190=1.0A weight value for a given contact, by default is 1SWITCH190={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS191=784,1413the atoms involved in each of the contacts you wish to calculateREFERENCE191=0.90594A reference value for a given contact, by default is 0WEIGHT191=1.0A weight value for a given contact, by default is 1SWITCH191={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS192=808,847the atoms involved in each of the contacts you wish to calculateREFERENCE192=0.51810A reference value for a given contact, by default is 0WEIGHT192=1.0A weight value for a given contact, by default is 1SWITCH192={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS193=811,1383the atoms involved in each of the contacts you wish to calculateREFERENCE193=0.33106A reference value for a given contact, by default is 0WEIGHT193=1.0A weight value for a given contact, by default is 1SWITCH193={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS194=847,2660the atoms involved in each of the contacts you wish to calculateREFERENCE194=0.98057A reference value for a given contact, by default is 0WEIGHT194=1.0A weight value for a given contact, by default is 1SWITCH194={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS195=847,2676the atoms involved in each of the contacts you wish to calculateREFERENCE195=0.98717A reference value for a given contact, by default is 0WEIGHT195=1.0A weight value for a given contact, by default is 1SWITCH195={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS196=850,2676the atoms involved in each of the contacts you wish to calculateREFERENCE196=0.99143A reference value for a given contact, by default is 0WEIGHT196=1.0A weight value for a given contact, by default is 1SWITCH196={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS197=852,894the atoms involved in each of the contacts you wish to calculateREFERENCE197=0.79927A reference value for a given contact, by default is 0WEIGHT197=1.0A weight value for a given contact, by default is 1SWITCH197={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS198=858,894the atoms involved in each of the contacts you wish to calculateREFERENCE198=0.29787A reference value for a given contact, by default is 0WEIGHT198=1.0A weight value for a given contact, by default is 1SWITCH198={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS199=877,945the atoms involved in each of the contacts you wish to calculateREFERENCE199=0.91490A reference value for a given contact, by default is 0WEIGHT199=1.0A weight value for a given contact, by default is 1SWITCH199={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS200=904,921the atoms involved in each of the contacts you wish to calculateREFERENCE200=0.92374A reference value for a given contact, by default is 0WEIGHT200=1.0A weight value for a given contact, by default is 1SWITCH200={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS201=909,1372the atoms involved in each of the contacts you wish to calculateREFERENCE201=0.59865A reference value for a given contact, by default is 0WEIGHT201=1.0A weight value for a given contact, by default is 1SWITCH201={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS202=918,960the atoms involved in each of the contacts you wish to calculateREFERENCE202=0.34511A reference value for a given contact, by default is 0WEIGHT202=1.0A weight value for a given contact, by default is 1SWITCH202={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS203=918,979the atoms involved in each of the contacts you wish to calculateREFERENCE203=0.44527A reference value for a given contact, by default is 0WEIGHT203=1.0A weight value for a given contact, by default is 1SWITCH203={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS204=996,1035the atoms involved in each of the contacts you wish to calculateREFERENCE204=0.83414A reference value for a given contact, by default is 0WEIGHT204=1.0A weight value for a given contact, by default is 1SWITCH204={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS205=1005,1035the atoms involved in each of the contacts you wish to calculateREFERENCE205=0.27053A reference value for a given contact, by default is 0WEIGHT205=1.0A weight value for a given contact, by default is 1SWITCH205={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS206=1033,1089the atoms involved in each of the contacts you wish to calculateREFERENCE206=0.21173A reference value for a given contact, by default is 0WEIGHT206=1.0A weight value for a given contact, by default is 1SWITCH206={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS207=1110,1245the atoms involved in each of the contacts you wish to calculateREFERENCE207=0.57627A reference value for a given contact, by default is 0WEIGHT207=1.0A weight value for a given contact, by default is 1SWITCH207={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS208=1121,1182the atoms involved in each of the contacts you wish to calculateREFERENCE208=0.36802A reference value for a given contact, by default is 0WEIGHT208=1.0A weight value for a given contact, by default is 1SWITCH208={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS209=1121,1229the atoms involved in each of the contacts you wish to calculateREFERENCE209=0.72726A reference value for a given contact, by default is 0WEIGHT209=1.0A weight value for a given contact, by default is 1SWITCH209={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS210=1196,2493the atoms involved in each of the contacts you wish to calculateREFERENCE210=0.29118A reference value for a given contact, by default is 0WEIGHT210=1.0A weight value for a given contact, by default is 1SWITCH210={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS211=1234,2537the atoms involved in each of the contacts you wish to calculateREFERENCE211=0.23985A reference value for a given contact, by default is 0WEIGHT211=1.0A weight value for a given contact, by default is 1SWITCH211={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS212=1264,1468the atoms involved in each of the contacts you wish to calculateREFERENCE212=0.83429A reference value for a given contact, by default is 0WEIGHT212=1.0A weight value for a given contact, by default is 1SWITCH212={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS213=1269,1309the atoms involved in each of the contacts you wish to calculateREFERENCE213=0.77013A reference value for a given contact, by default is 0WEIGHT213=1.0A weight value for a given contact, by default is 1SWITCH213={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS214=1339,1397the atoms involved in each of the contacts you wish to calculateREFERENCE214=0.28428A reference value for a given contact, by default is 0WEIGHT214=1.0A weight value for a given contact, by default is 1SWITCH214={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS215=1342,1397the atoms involved in each of the contacts you wish to calculateREFERENCE215=0.33630A reference value for a given contact, by default is 0WEIGHT215=1.0A weight value for a given contact, by default is 1SWITCH215={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS216=1342,1400the atoms involved in each of the contacts you wish to calculateREFERENCE216=0.81432A reference value for a given contact, by default is 0WEIGHT216=1.0A weight value for a given contact, by default is 1SWITCH216={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS217=1523,2396the atoms involved in each of the contacts you wish to calculateREFERENCE217=0.60265A reference value for a given contact, by default is 0WEIGHT217=1.0A weight value for a given contact, by default is 1SWITCH217={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS218=1554,2382the atoms involved in each of the contacts you wish to calculateREFERENCE218=0.15621A reference value for a given contact, by default is 0WEIGHT218=1.0A weight value for a given contact, by default is 1SWITCH218={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS219=1576,2382the atoms involved in each of the contacts you wish to calculateREFERENCE219=0.19244A reference value for a given contact, by default is 0WEIGHT219=1.0A weight value for a given contact, by default is 1SWITCH219={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS220=1611,2299the atoms involved in each of the contacts you wish to calculateREFERENCE220=0.36564A reference value for a given contact, by default is 0WEIGHT220=1.0A weight value for a given contact, by default is 1SWITCH220={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS221=1611,2304the atoms involved in each of the contacts you wish to calculateREFERENCE221=0.43738A reference value for a given contact, by default is 0WEIGHT221=1.0A weight value for a given contact, by default is 1SWITCH221={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS222=1640,1703the atoms involved in each of the contacts you wish to calculateREFERENCE222=0.79198A reference value for a given contact, by default is 0WEIGHT222=1.0A weight value for a given contact, by default is 1SWITCH222={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS223=1658,1703the atoms involved in each of the contacts you wish to calculateREFERENCE223=0.35560A reference value for a given contact, by default is 0WEIGHT223=1.0A weight value for a given contact, by default is 1SWITCH223={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS224=1674,1733the atoms involved in each of the contacts you wish to calculateREFERENCE224=0.32170A reference value for a given contact, by default is 0WEIGHT224=1.0A weight value for a given contact, by default is 1SWITCH224={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS225=1677,3450the atoms involved in each of the contacts you wish to calculateREFERENCE225=0.24030A reference value for a given contact, by default is 0WEIGHT225=1.0A weight value for a given contact, by default is 1SWITCH225={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS226=1730,1755the atoms involved in each of the contacts you wish to calculateREFERENCE226=0.22341A reference value for a given contact, by default is 0WEIGHT226=1.0A weight value for a given contact, by default is 1SWITCH226={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS227=1730,1769the atoms involved in each of the contacts you wish to calculateREFERENCE227=0.76938A reference value for a given contact, by default is 0WEIGHT227=1.0A weight value for a given contact, by default is 1SWITCH227={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS228=1783,1837the atoms involved in each of the contacts you wish to calculateREFERENCE228=0.80039A reference value for a given contact, by default is 0WEIGHT228=1.0A weight value for a given contact, by default is 1SWITCH228={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS229=1835,1896the atoms involved in each of the contacts you wish to calculateREFERENCE229=0.79203A reference value for a given contact, by default is 0WEIGHT229=1.0A weight value for a given contact, by default is 1SWITCH229={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS230=1853,1910the atoms involved in each of the contacts you wish to calculateREFERENCE230=0.55837A reference value for a given contact, by default is 0WEIGHT230=1.0A weight value for a given contact, by default is 1SWITCH230={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS231=1858,3399the atoms involved in each of the contacts you wish to calculateREFERENCE231=0.55721A reference value for a given contact, by default is 0WEIGHT231=1.0A weight value for a given contact, by default is 1SWITCH231={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS232=1875,1934the atoms involved in each of the contacts you wish to calculateREFERENCE232=0.20613A reference value for a given contact, by default is 0WEIGHT232=1.0A weight value for a given contact, by default is 1SWITCH232={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS233=2002,4237the atoms involved in each of the contacts you wish to calculateREFERENCE233=0.28773A reference value for a given contact, by default is 0WEIGHT233=1.0A weight value for a given contact, by default is 1SWITCH233={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS234=2002,4252the atoms involved in each of the contacts you wish to calculateREFERENCE234=0.83950A reference value for a given contact, by default is 0WEIGHT234=1.0A weight value for a given contact, by default is 1SWITCH234={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS235=2053,4237the atoms involved in each of the contacts you wish to calculateREFERENCE235=0.34074A reference value for a given contact, by default is 0WEIGHT235=1.0A weight value for a given contact, by default is 1SWITCH235={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS236=2083,2122the atoms involved in each of the contacts you wish to calculateREFERENCE236=0.33924A reference value for a given contact, by default is 0WEIGHT236=1.0A weight value for a given contact, by default is 1SWITCH236={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS237=2088,3164the atoms involved in each of the contacts you wish to calculateREFERENCE237=0.68763A reference value for a given contact, by default is 0WEIGHT237=1.0A weight value for a given contact, by default is 1SWITCH237={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS238=2102,2134the atoms involved in each of the contacts you wish to calculateREFERENCE238=0.41107A reference value for a given contact, by default is 0WEIGHT238=1.0A weight value for a given contact, by default is 1SWITCH238={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS239=2102,2182the atoms involved in each of the contacts you wish to calculateREFERENCE239=0.42115A reference value for a given contact, by default is 0WEIGHT239=1.0A weight value for a given contact, by default is 1SWITCH239={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS240=2107,4237the atoms involved in each of the contacts you wish to calculateREFERENCE240=0.71400A reference value for a given contact, by default is 0WEIGHT240=1.0A weight value for a given contact, by default is 1SWITCH240={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS241=2196,3164the atoms involved in each of the contacts you wish to calculateREFERENCE241=0.59402A reference value for a given contact, by default is 0WEIGHT241=1.0A weight value for a given contact, by default is 1SWITCH241={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS242=2215,2565the atoms involved in each of the contacts you wish to calculateREFERENCE242=0.70219A reference value for a given contact, by default is 0WEIGHT242=1.0A weight value for a given contact, by default is 1SWITCH242={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS243=2229,2560the atoms involved in each of the contacts you wish to calculateREFERENCE243=0.76269A reference value for a given contact, by default is 0WEIGHT243=1.0A weight value for a given contact, by default is 1SWITCH243={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS244=2229,2563the atoms involved in each of the contacts you wish to calculateREFERENCE244=0.74561A reference value for a given contact, by default is 0WEIGHT244=1.0A weight value for a given contact, by default is 1SWITCH244={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS245=2234,2611the atoms involved in each of the contacts you wish to calculateREFERENCE245=0.92099A reference value for a given contact, by default is 0WEIGHT245=1.0A weight value for a given contact, by default is 1SWITCH245={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS246=2253,2611the atoms involved in each of the contacts you wish to calculateREFERENCE246=0.87604A reference value for a given contact, by default is 0WEIGHT246=1.0A weight value for a given contact, by default is 1SWITCH246={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS247=2265,2333the atoms involved in each of the contacts you wish to calculateREFERENCE247=0.36987A reference value for a given contact, by default is 0WEIGHT247=1.0A weight value for a given contact, by default is 1SWITCH247={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS248=2299,3370the atoms involved in each of the contacts you wish to calculateREFERENCE248=0.32259A reference value for a given contact, by default is 0WEIGHT248=1.0A weight value for a given contact, by default is 1SWITCH248={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS249=2560,2592the atoms involved in each of the contacts you wish to calculateREFERENCE249=0.40457A reference value for a given contact, by default is 0WEIGHT249=1.0A weight value for a given contact, by default is 1SWITCH249={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS250=2587,2621the atoms involved in each of the contacts you wish to calculateREFERENCE250=0.96771A reference value for a given contact, by default is 0WEIGHT250=1.0A weight value for a given contact, by default is 1SWITCH250={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS251=2606,2643the atoms involved in each of the contacts you wish to calculateREFERENCE251=0.96620A reference value for a given contact, by default is 0WEIGHT251=1.0A weight value for a given contact, by default is 1SWITCH251={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS252=2611,2688the atoms involved in each of the contacts you wish to calculateREFERENCE252=0.98758A reference value for a given contact, by default is 0WEIGHT252=1.0A weight value for a given contact, by default is 1SWITCH252={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS253=2616,2662the atoms involved in each of the contacts you wish to calculateREFERENCE253=0.96037A reference value for a given contact, by default is 0WEIGHT253=1.0A weight value for a given contact, by default is 1SWITCH253={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS254=2616,2688the atoms involved in each of the contacts you wish to calculateREFERENCE254=0.97890A reference value for a given contact, by default is 0WEIGHT254=1.0A weight value for a given contact, by default is 1SWITCH254={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS255=2662,2688the atoms involved in each of the contacts you wish to calculateREFERENCE255=0.72964A reference value for a given contact, by default is 0WEIGHT255=1.0A weight value for a given contact, by default is 1SWITCH255={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS256=2683,2713the atoms involved in each of the contacts you wish to calculateREFERENCE256=0.38708A reference value for a given contact, by default is 0WEIGHT256=1.0A weight value for a given contact, by default is 1SWITCH256={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS257=2688,2837the atoms involved in each of the contacts you wish to calculateREFERENCE257=0.93934A reference value for a given contact, by default is 0WEIGHT257=1.0A weight value for a given contact, by default is 1SWITCH257={RATIONAL R_0=1.75126 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS258=2693,2837the atoms involved in each of the contacts you wish to calculateREFERENCE258=0.89051A reference value for a given contact, by default is 0WEIGHT258=1.0A weight value for a given contact, by default is 1SWITCH258={RATIONAL R_0=1.75126 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS259=2745,2781the atoms involved in each of the contacts you wish to calculateREFERENCE259=0.79764A reference value for a given contact, by default is 0WEIGHT259=1.0A weight value for a given contact, by default is 1SWITCH259={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS260=2808,2837the atoms involved in each of the contacts you wish to calculateREFERENCE260=0.58321A reference value for a given contact, by default is 0WEIGHT260=1.0A weight value for a given contact, by default is 1SWITCH260={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS261=2875,2894the atoms involved in each of the contacts you wish to calculateREFERENCE261=0.21422A reference value for a given contact, by default is 0WEIGHT261=1.0A weight value for a given contact, by default is 1SWITCH261={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS262=2889,2935the atoms involved in each of the contacts you wish to calculateREFERENCE262=0.36486A reference value for a given contact, by default is 0WEIGHT262=1.0A weight value for a given contact, by default is 1SWITCH262={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS263=2892,2959the atoms involved in each of the contacts you wish to calculateREFERENCE263=0.79612A reference value for a given contact, by default is 0WEIGHT263=1.0A weight value for a given contact, by default is 1SWITCH263={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS264=2908,2959the atoms involved in each of the contacts you wish to calculateREFERENCE264=0.23536A reference value for a given contact, by default is 0WEIGHT264=1.0A weight value for a given contact, by default is 1SWITCH264={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS265=2908,2971the atoms involved in each of the contacts you wish to calculateREFERENCE265=0.28425A reference value for a given contact, by default is 0WEIGHT265=1.0A weight value for a given contact, by default is 1SWITCH265={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS266=2976,3198the atoms involved in each of the contacts you wish to calculateREFERENCE266=0.12081A reference value for a given contact, by default is 0WEIGHT266=1.0A weight value for a given contact, by default is 1SWITCH266={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS267=2984,3031the atoms involved in each of the contacts you wish to calculateREFERENCE267=0.81495A reference value for a given contact, by default is 0WEIGHT267=1.0A weight value for a given contact, by default is 1SWITCH267={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS268=3000,3031the atoms involved in each of the contacts you wish to calculateREFERENCE268=0.23257A reference value for a given contact, by default is 0WEIGHT268=1.0A weight value for a given contact, by default is 1SWITCH268={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS269=3018,3124the atoms involved in each of the contacts you wish to calculateREFERENCE269=0.48744A reference value for a given contact, by default is 0WEIGHT269=1.0A weight value for a given contact, by default is 1SWITCH269={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS270=3193,4149the atoms involved in each of the contacts you wish to calculateREFERENCE270=0.75966A reference value for a given contact, by default is 0WEIGHT270=1.0A weight value for a given contact, by default is 1SWITCH270={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS271=3291,4018the atoms involved in each of the contacts you wish to calculateREFERENCE271=0.80410A reference value for a given contact, by default is 0WEIGHT271=1.0A weight value for a given contact, by default is 1SWITCH271={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS272=3404,3833the atoms involved in each of the contacts you wish to calculateREFERENCE272=0.34406A reference value for a given contact, by default is 0WEIGHT272=1.0A weight value for a given contact, by default is 1SWITCH272={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS273=3473,3525the atoms involved in each of the contacts you wish to calculateREFERENCE273=0.51114A reference value for a given contact, by default is 0WEIGHT273=1.0A weight value for a given contact, by default is 1SWITCH273={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS274=3577,3603the atoms involved in each of the contacts you wish to calculateREFERENCE274=0.38033A reference value for a given contact, by default is 0WEIGHT274=1.0A weight value for a given contact, by default is 1SWITCH274={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS275=3643,3697the atoms involved in each of the contacts you wish to calculateREFERENCE275=0.32528A reference value for a given contact, by default is 0WEIGHT275=1.0A weight value for a given contact, by default is 1SWITCH275={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS276=3654,3712the atoms involved in each of the contacts you wish to calculateREFERENCE276=0.45461A reference value for a given contact, by default is 0WEIGHT276=1.0A weight value for a given contact, by default is 1SWITCH276={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS277=3659,3741the atoms involved in each of the contacts you wish to calculateREFERENCE277=0.78507A reference value for a given contact, by default is 0WEIGHT277=1.0A weight value for a given contact, by default is 1SWITCH277={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS278=3659,3751the atoms involved in each of the contacts you wish to calculateREFERENCE278=0.65687A reference value for a given contact, by default is 0WEIGHT278=1.0A weight value for a given contact, by default is 1SWITCH278={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS279=3676,3751the atoms involved in each of the contacts you wish to calculateREFERENCE279=0.23194A reference value for a given contact, by default is 0WEIGHT279=1.0A weight value for a given contact, by default is 1SWITCH279={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS280=3900,3949the atoms involved in each of the contacts you wish to calculateREFERENCE280=0.17926A reference value for a given contact, by default is 0WEIGHT280=1.0A weight value for a given contact, by default is 1SWITCH280={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS281=3968,4023the atoms involved in each of the contacts you wish to calculateREFERENCE281=0.85255A reference value for a given contact, by default is 0WEIGHT281=1.0A weight value for a given contact, by default is 1SWITCH281={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS282=4056,4096the atoms involved in each of the contacts you wish to calculateREFERENCE282=0.37756A reference value for a given contact, by default is 0WEIGHT282=1.0A weight value for a given contact, by default is 1SWITCH282={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS283=4096,4166the atoms involved in each of the contacts you wish to calculateREFERENCE283=0.17250A reference value for a given contact, by default is 0WEIGHT283=1.0A weight value for a given contact, by default is 1SWITCH283={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS284=4139,4166the atoms involved in each of the contacts you wish to calculateREFERENCE284=0.35399A reference value for a given contact, by default is 0WEIGHT284=1.0A weight value for a given contact, by default is 1SWITCH284={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS285=2768,863the atoms involved in each of the contacts you wish to calculateREFERENCE285=0.99661A reference value for a given contact, by default is 0WEIGHT285=1.0A weight value for a given contact, by default is 1SWITCH285={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS286=2769,866the atoms involved in each of the contacts you wish to calculateREFERENCE286=0.99009A reference value for a given contact, by default is 0WEIGHT286=1.0A weight value for a given contact, by default is 1SWITCH286={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS287=2771,860the atoms involved in each of the contacts you wish to calculateREFERENCE287=0.97178A reference value for a given contact, by default is 0WEIGHT287=1.0A weight value for a given contact, by default is 1SWITCH287={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS288=2771,857the atoms involved in each of the contacts you wish to calculateREFERENCE288=0.92094A reference value for a given contact, by default is 0WEIGHT288=1.0A weight value for a given contact, by default is 1SWITCH288={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS289=2774,846the atoms involved in each of the contacts you wish to calculateREFERENCE289=0.97173A reference value for a given contact, by default is 0WEIGHT289=1.0A weight value for a given contact, by default is 1SWITCH289={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS290=2774,850the atoms involved in each of the contacts you wish to calculateREFERENCE290=0.93093A reference value for a given contact, by default is 0WEIGHT290=1.0A weight value for a given contact, by default is 1SWITCH290={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS291=2774,840the atoms involved in each of the contacts you wish to calculateREFERENCE291=0.92964A reference value for a given contact, by default is 0WEIGHT291=1.0A weight value for a given contact, by default is 1SWITCH291={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS292=2774,833the atoms involved in each of the contacts you wish to calculateREFERENCE292=0.99197A reference value for a given contact, by default is 0WEIGHT292=1.0A weight value for a given contact, by default is 1SWITCH292={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS293=2776,860the atoms involved in each of the contacts you wish to calculateREFERENCE293=0.98908A reference value for a given contact, by default is 0WEIGHT293=1.0A weight value for a given contact, by default is 1SWITCH293={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS294=1016,889the atoms involved in each of the contacts you wish to calculateREFERENCE294=0.97136A reference value for a given contact, by default is 0WEIGHT294=3.0A weight value for a given contact, by default is 1SWITCH294={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS295=2633,1016the atoms involved in each of the contacts you wish to calculateREFERENCE295=0.63002A reference value for a given contact, by default is 0WEIGHT295=3.0A weight value for a given contact, by default is 1SWITCH295={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS296=2704,2245the atoms involved in each of the contacts you wish to calculateREFERENCE296=0.99496A reference value for a given contact, by default is 0WEIGHT296=3.0A weight value for a given contact, by default is 1SWITCH296={RATIONAL R_0=0.88063 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS297=2719,889the atoms involved in each of the contacts you wish to calculateREFERENCE297=0.94385A reference value for a given contact, by default is 0WEIGHT297=3.0A weight value for a given contact, by default is 1SWITCH297={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS298=2719,2633the atoms involved in each of the contacts you wish to calculateREFERENCE298=0.77374A reference value for a given contact, by default is 0WEIGHT298=3.0A weight value for a given contact, by default is 1SWITCH298={RATIONAL R_0=1.17084 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS299=3097,2704the atoms involved in each of the contacts you wish to calculateREFERENCE299=0.94080A reference value for a given contact, by default is 0WEIGHT299=3.0A weight value for a given contact, by default is 1SWITCH299={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS300=819,254the atoms involved in each of the contacts you wish to calculateREFERENCE300=0.64378A reference value for a given contact, by default is 0WEIGHT300=3.0A weight value for a given contact, by default is 1SWITCH300={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS301=951,889the atoms involved in each of the contacts you wish to calculateREFERENCE301=0.60321A reference value for a given contact, by default is 0WEIGHT301=3.0A weight value for a given contact, by default is 1SWITCH301={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS302=951,800the atoms involved in each of the contacts you wish to calculateREFERENCE302=0.25087A reference value for a given contact, by default is 0WEIGHT302=3.0A weight value for a given contact, by default is 1SWITCH302={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS303=1001,935the atoms involved in each of the contacts you wish to calculateREFERENCE303=0.37679A reference value for a given contact, by default is 0WEIGHT303=3.0A weight value for a given contact, by default is 1SWITCH303={RATIONAL R_0=0.30021 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS304=2740,2113the atoms involved in each of the contacts you wish to calculateREFERENCE304=0.32684A reference value for a given contact, by default is 0WEIGHT304=3.0A weight value for a given contact, by default is 1SWITCH304={RATIONAL R_0=1.46105 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS305=1129,1256the atoms involved in each of the contacts you wish to calculateREFERENCE305=0.52319A reference value for a given contact, by default is 0WEIGHT305=3.0A weight value for a given contact, by default is 1SWITCH305={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapATOMS306=1133,1162the atoms involved in each of the contacts you wish to calculateREFERENCE306=0.23453A reference value for a given contact, by default is 0WEIGHT306=1.0A weight value for a given contact, by default is 1SWITCH306={RATIONAL R_0=0.59042 NN=6 MM=10}The switching functions to use for each of the contacts in your mapLABEL=cmap_inactivea label for the action so that its output can be referenced in the input to other actionsCMDIST... CONTACTMAP # --- End of included input ---calculate the distance with respect to the provided reference contact map
# Monitor the helical content of the aC-helix to probe # its intrisically disordered nature in the monomeric form The CONTACTMAP action with label cmap_inactive calculates the following quantities:armsd:
Quantity Description cmap_inactive.contact By not using SUM or CMDIST each contact will be stored in a component ALPHARMSDProbe the alpha helical content of a protein structure. More detailsRESIDUES=751-773this command is used to specify the set of residues that could conceivably form part of the secondary structureTYPE=DRMSDthe manner in which RMSD alignment is performedR_0=0.08The r_0 parameter of the switching functionD_0=0.0The d_0 parameter of the switching functionNN=8The n parameter of the switching functionMM=12 The ALPHARMSD action with label armsd calculates the following quantities:The m parameter of the switching function
Quantity Description armsd.struct the vectors containing the rmsd distances between the residues and each of the reference structures armsd.lessthan the number blocks of residues that have an RMSD from the secondary structure that is less than the threshold