diff --git a/regtest/basic/rt72/Makefile b/regtest/basic/rt72/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt72/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt72/colvar.reference b/regtest/basic/rt72/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e80318c2db22af705003352960164782239a5f41
--- /dev/null
+++ b/regtest/basic/rt72/colvar.reference
@@ -0,0 +1,2 @@
+#! FIELDS time cmap
+ 0.000000 0.996735
diff --git a/regtest/basic/rt72/config b/regtest/basic/rt72/config
new file mode 100644
index 0000000000000000000000000000000000000000..10917b126823b1d0b76e09971f3bc546d4e256d1
--- /dev/null
+++ b/regtest/basic/rt72/config
@@ -0,0 +1,2 @@
+type=driver
+arg="--plumed plumed.dat --igro trpcage.gro"
diff --git a/regtest/basic/rt72/plumed.dat b/regtest/basic/rt72/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..6ceede97e18d28a0d42556a9366af5c10d99e46a
--- /dev/null
+++ b/regtest/basic/rt72/plumed.dat
@@ -0,0 +1,287 @@
+
+
+CONTACTMAP ...
+ATOMS1=1,67 SWITCH1={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4059} WEIGHT1=0.003597
+ATOMS2=1,68 SWITCH2={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4039} WEIGHT2=0.003597
+ATOMS3=1,69 SWITCH3={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3215} WEIGHT3=0.003597
+ATOMS4=5,61 SWITCH4={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4277} WEIGHT4=0.003597
+ATOMS5=5,67 SWITCH5={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3851} WEIGHT5=0.003597
+ATOMS6=5,68 SWITCH6={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3811} WEIGHT6=0.003597
+ATOMS7=5,69 SWITCH7={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3133} WEIGHT7=0.003597
+ATOMS8=11,68 SWITCH8={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3994} WEIGHT8=0.003597
+ATOMS9=11,69 SWITCH9={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4337} WEIGHT9=0.003597
+ATOMS10=15,57 SWITCH10={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3741} WEIGHT10=0.003597
+ATOMS11=15,59 SWITCH11={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4418} WEIGHT11=0.003597
+ATOMS12=15,61 SWITCH12={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4106} WEIGHT12=0.003597
+ATOMS13=15,67 SWITCH13={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4078} WEIGHT13=0.003597
+ATOMS14=15,68 SWITCH14={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4365} WEIGHT14=0.003597
+ATOMS15=15,69 SWITCH15={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.331} WEIGHT15=0.003597
+ATOMS16=15,76 SWITCH16={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4198} WEIGHT16=0.003597
+ATOMS17=16,57 SWITCH17={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.2918} WEIGHT17=0.003597
+ATOMS18=16,59 SWITCH18={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3391} WEIGHT18=0.003597
+ATOMS19=16,61 SWITCH19={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.322} WEIGHT19=0.003597
+ATOMS20=16,67 SWITCH20={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3598} WEIGHT20=0.003597
+ATOMS21=16,68 SWITCH21={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4011} WEIGHT21=0.003597
+ATOMS22=16,69 SWITCH22={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3018} WEIGHT22=0.003597
+ATOMS23=16,74 SWITCH23={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3669} WEIGHT23=0.003597
+ATOMS24=16,76 SWITCH24={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.2996} WEIGHT24=0.003597
+ATOMS25=16,78 SWITCH25={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4047} WEIGHT25=0.003597
+ATOMS26=16,80 SWITCH26={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3899} WEIGHT26=0.003597
+ATOMS27=26,283 SWITCH27={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3659} WEIGHT27=0.003597
+ATOMS28=26,286 SWITCH28={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3797} WEIGHT28=0.003597
+ATOMS29=26,292 SWITCH29={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4111} WEIGHT29=0.003597
+ATOMS30=27,283 SWITCH30={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4304} WEIGHT30=0.003597
+ATOMS31=27,286 SWITCH31={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4422} WEIGHT31=0.003597
+ATOMS32=27,292 SWITCH32={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4042} WEIGHT32=0.003597
+ATOMS33=28,280 SWITCH33={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4346} WEIGHT33=0.003597
+ATOMS34=28,283 SWITCH34={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.297} WEIGHT34=0.003597
+ATOMS35=28,286 SWITCH35={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3476} WEIGHT35=0.003597
+ATOMS36=28,289 SWITCH36={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.449} WEIGHT36=0.003597
+ATOMS37=28,291 SWITCH37={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4382} WEIGHT37=0.003597
+ATOMS38=28,292 SWITCH38={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3808} WEIGHT38=0.003597
+ATOMS39=29,283 SWITCH39={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3432} WEIGHT39=0.003597
+ATOMS40=29,286 SWITCH40={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.318} WEIGHT40=0.003597
+ATOMS41=29,289 SWITCH41={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4213} WEIGHT41=0.003597
+ATOMS42=29,291 SWITCH42={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4053} WEIGHT42=0.003597
+ATOMS43=29,292 SWITCH43={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3842} WEIGHT43=0.003597
+ATOMS44=34,76 SWITCH44={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3875} WEIGHT44=0.003597
+ATOMS45=34,80 SWITCH45={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4369} WEIGHT45=0.003597
+ATOMS46=34,93 SWITCH46={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4198} WEIGHT46=0.003597
+ATOMS47=34,283 SWITCH47={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4104} WEIGHT47=0.003597
+ATOMS48=35,76 SWITCH48={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.325} WEIGHT48=0.003597
+ATOMS49=35,78 SWITCH49={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3651} WEIGHT49=0.003597
+ATOMS50=35,80 SWITCH50={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.354} WEIGHT50=0.003597
+ATOMS51=35,91 SWITCH51={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3723} WEIGHT51=0.003597
+ATOMS52=35,93 SWITCH52={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3041} WEIGHT52=0.003597
+ATOMS53=35,95 SWITCH53={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4016} WEIGHT53=0.003597
+ATOMS54=35,97 SWITCH54={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3783} WEIGHT54=0.003597
+ATOMS55=35,283 SWITCH55={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4088} WEIGHT55=0.003597
+ATOMS56=36,283 SWITCH56={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4089} WEIGHT56=0.003597
+ATOMS57=38,93 SWITCH57={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4378} WEIGHT57=0.003597
+ATOMS58=38,97 SWITCH58={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4262} WEIGHT58=0.003597
+ATOMS59=38,283 SWITCH59={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4054} WEIGHT59=0.003597
+ATOMS60=44,112 SWITCH60={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4138} WEIGHT60=0.003597
+ATOMS61=44,124 SWITCH61={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3827} WEIGHT61=0.003597
+ATOMS62=44,126 SWITCH62={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3718} WEIGHT62=0.003597
+ATOMS63=44,127 SWITCH63={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3277} WEIGHT63=0.003597
+ATOMS64=44,128 SWITCH64={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3574} WEIGHT64=0.003597
+ATOMS65=44,131 SWITCH65={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4222} WEIGHT65=0.003597
+ATOMS66=46,110 SWITCH66={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3643} WEIGHT66=0.003597
+ATOMS67=46,112 SWITCH67={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3643} WEIGHT67=0.003597
+ATOMS68=46,124 SWITCH68={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3835} WEIGHT68=0.003597
+ATOMS69=46,126 SWITCH69={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3852} WEIGHT69=0.003597
+ATOMS70=46,127 SWITCH70={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3193} WEIGHT70=0.003597
+ATOMS71=46,128 SWITCH71={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4065} WEIGHT71=0.003597
+ATOMS72=46,130 SWITCH72={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4131} WEIGHT72=0.003597
+ATOMS73=46,131 SWITCH73={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3495} WEIGHT73=0.003597
+ATOMS74=48,108 SWITCH74={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4464} WEIGHT74=0.003597
+ATOMS75=48,110 SWITCH75={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3489} WEIGHT75=0.003597
+ATOMS76=48,112 SWITCH76={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3659} WEIGHT76=0.003597
+ATOMS77=48,131 SWITCH77={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4368} WEIGHT77=0.003597
+ATOMS78=48,272 SWITCH78={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4265} WEIGHT78=0.003597
+ATOMS79=49,108 SWITCH79={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3865} WEIGHT79=0.003597
+ATOMS80=49,110 SWITCH80={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3209} WEIGHT80=0.003597
+ATOMS81=49,112 SWITCH81={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3872} WEIGHT81=0.003597
+ATOMS82=49,131 SWITCH82={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4368} WEIGHT82=0.003597
+ATOMS83=49,272 SWITCH83={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.395} WEIGHT83=0.003597
+ATOMS84=51,110 SWITCH84={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4339} WEIGHT84=0.003597
+ATOMS85=51,112 SWITCH85={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4205} WEIGHT85=0.003597
+ATOMS86=51,272 SWITCH86={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3886} WEIGHT86=0.003597
+ATOMS87=51,280 SWITCH87={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4196} WEIGHT87=0.003597
+ATOMS88=51,292 SWITCH88={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4177} WEIGHT88=0.003597
+ATOMS89=53,280 SWITCH89={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3977} WEIGHT89=0.003597
+ATOMS90=53,283 SWITCH90={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3993} WEIGHT90=0.003597
+ATOMS91=53,292 SWITCH91={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3891} WEIGHT91=0.003597
+ATOMS92=55,93 SWITCH92={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.372} WEIGHT92=0.003597
+ATOMS93=55,95 SWITCH93={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4386} WEIGHT93=0.003597
+ATOMS94=55,97 SWITCH94={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4194} WEIGHT94=0.003597
+ATOMS95=55,117 SWITCH95={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3999} WEIGHT95=0.003597
+ATOMS96=55,128 SWITCH96={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4102} WEIGHT96=0.003597
+ATOMS97=56,93 SWITCH97={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3327} WEIGHT97=0.003597
+ATOMS98=56,95 SWITCH98={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3687} WEIGHT98=0.003597
+ATOMS99=56,97 SWITCH99={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3601} WEIGHT99=0.003597
+ATOMS100=56,112 SWITCH100={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4296} WEIGHT100=0.003597
+ATOMS101=56,115 SWITCH101={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3713} WEIGHT101=0.003597
+ATOMS102=56,117 SWITCH102={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.2869} WEIGHT102=0.003597
+ATOMS103=56,119 SWITCH103={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3761} WEIGHT103=0.003597
+ATOMS104=56,121 SWITCH104={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3488} WEIGHT104=0.003597
+ATOMS105=56,124 SWITCH105={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3443} WEIGHT105=0.003597
+ATOMS106=56,126 SWITCH106={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.398} WEIGHT106=0.003597
+ATOMS107=56,127 SWITCH107={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4376} WEIGHT107=0.003597
+ATOMS108=56,128 SWITCH108={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3497} WEIGHT108=0.003597
+ATOMS109=57,128 SWITCH109={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4397} WEIGHT109=0.003597
+ATOMS110=59,128 SWITCH110={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4233} WEIGHT110=0.003597
+ATOMS111=70,128 SWITCH111={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4393} WEIGHT111=0.003597
+ATOMS112=74,117 SWITCH112={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3829} WEIGHT112=0.003597
+ATOMS113=74,121 SWITCH113={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4464} WEIGHT113=0.003597
+ATOMS114=74,136 SWITCH114={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4098} WEIGHT114=0.003597
+ATOMS115=74,143 SWITCH115={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.449} WEIGHT115=0.003597
+ATOMS116=75,117 SWITCH116={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3283} WEIGHT116=0.003597
+ATOMS117=75,119 SWITCH117={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3747} WEIGHT117=0.003597
+ATOMS118=75,121 SWITCH118={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3791} WEIGHT118=0.003597
+ATOMS119=75,134 SWITCH119={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3755} WEIGHT119=0.003597
+ATOMS120=75,136 SWITCH120={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.291} WEIGHT120=0.003597
+ATOMS121=75,138 SWITCH121={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3812} WEIGHT121=0.003597
+ATOMS122=75,140 SWITCH122={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3538} WEIGHT122=0.003597
+ATOMS123=75,143 SWITCH123={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3631} WEIGHT123=0.003597
+ATOMS124=78,143 SWITCH124={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3848} WEIGHT124=0.003597
+ATOMS125=83,149 SWITCH125={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4107} WEIGHT125=0.003597
+ATOMS126=83,152 SWITCH126={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4383} WEIGHT126=0.003597
+ATOMS127=86,149 SWITCH127={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3977} WEIGHT127=0.003597
+ATOMS128=86,152 SWITCH128={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3787} WEIGHT128=0.003597
+ATOMS129=87,143 SWITCH129={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3858} WEIGHT129=0.003597
+ATOMS130=87,146 SWITCH130={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3954} WEIGHT130=0.003597
+ATOMS131=87,149 SWITCH131={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3155} WEIGHT131=0.003597
+ATOMS132=87,152 SWITCH132={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.2807} WEIGHT132=0.003597
+ATOMS133=91,136 SWITCH133={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4191} WEIGHT133=0.003597
+ATOMS134=91,143 SWITCH134={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3917} WEIGHT134=0.003597
+ATOMS135=92,136 SWITCH135={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4012} WEIGHT135=0.003597
+ATOMS136=92,140 SWITCH136={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4435} WEIGHT136=0.003597
+ATOMS137=92,143 SWITCH137={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3395} WEIGHT137=0.003597
+ATOMS138=92,146 SWITCH138={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4202} WEIGHT138=0.003597
+ATOMS139=92,149 SWITCH139={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3959} WEIGHT139=0.003597
+ATOMS140=92,158 SWITCH140={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3879} WEIGHT140=0.003597
+ATOMS141=92,162 SWITCH141={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3988} WEIGHT141=0.003597
+ATOMS142=92,165 SWITCH142={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3997} WEIGHT142=0.003597
+ATOMS143=92,166 SWITCH143={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3566} WEIGHT143=0.003597
+ATOMS144=97,280 SWITCH144={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3765} WEIGHT144=0.003597
+ATOMS145=97,283 SWITCH145={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4161} WEIGHT145=0.003597
+ATOMS146=100,264 SWITCH146={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4341} WEIGHT146=0.003597
+ATOMS147=100,275 SWITCH147={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4272} WEIGHT147=0.003597
+ATOMS148=100,280 SWITCH148={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3656} WEIGHT148=0.003597
+ATOMS149=101,234 SWITCH149={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3796} WEIGHT149=0.003597
+ATOMS150=101,237 SWITCH150={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3975} WEIGHT150=0.003597
+ATOMS151=101,250 SWITCH151={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3951} WEIGHT151=0.003597
+ATOMS152=101,263 SWITCH152={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4068} WEIGHT152=0.003597
+ATOMS153=101,264 SWITCH153={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3387} WEIGHT153=0.003597
+ATOMS154=101,265 SWITCH154={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4395} WEIGHT154=0.003597
+ATOMS155=101,275 SWITCH155={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4124} WEIGHT155=0.003597
+ATOMS156=101,280 SWITCH156={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4028} WEIGHT156=0.003597
+ATOMS157=103,179 SWITCH157={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4283} WEIGHT157=0.003597
+ATOMS158=103,182 SWITCH158={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4115} WEIGHT158=0.003597
+ATOMS159=103,183 SWITCH159={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3819} WEIGHT159=0.003597
+ATOMS160=103,231 SWITCH160={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4439} WEIGHT160=0.003597
+ATOMS161=103,234 SWITCH161={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3688} WEIGHT161=0.003597
+ATOMS162=103,237 SWITCH162={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4357} WEIGHT162=0.003597
+ATOMS163=103,249 SWITCH163={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3721} WEIGHT163=0.003597
+ATOMS164=103,250 SWITCH164={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.2875} WEIGHT164=0.003597
+ATOMS165=103,251 SWITCH165={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4309} WEIGHT165=0.003597
+ATOMS166=103,261 SWITCH166={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4247} WEIGHT166=0.003597
+ATOMS167=103,263 SWITCH167={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3353} WEIGHT167=0.003597
+ATOMS168=103,264 SWITCH168={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.306} WEIGHT168=0.003597
+ATOMS169=103,265 SWITCH169={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3634} WEIGHT169=0.003597
+ATOMS170=103,275 SWITCH170={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3699} WEIGHT170=0.003597
+ATOMS171=105,179 SWITCH171={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3646} WEIGHT171=0.003597
+ATOMS172=105,182 SWITCH172={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3663} WEIGHT172=0.003597
+ATOMS173=105,183 SWITCH173={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3797} WEIGHT173=0.003597
+ATOMS174=105,184 SWITCH174={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4259} WEIGHT174=0.003597
+ATOMS175=105,250 SWITCH175={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3675} WEIGHT175=0.003597
+ATOMS176=105,263 SWITCH176={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3878} WEIGHT176=0.003597
+ATOMS177=105,264 SWITCH177={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.39} WEIGHT177=0.003597
+ATOMS178=105,265 SWITCH178={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3683} WEIGHT178=0.003597
+ATOMS179=105,266 SWITCH179={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4364} WEIGHT179=0.003597
+ATOMS180=105,272 SWITCH180={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3958} WEIGHT180=0.003597
+ATOMS181=105,275 SWITCH181={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3528} WEIGHT181=0.003597
+ATOMS182=106,179 SWITCH182={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3562} WEIGHT182=0.003597
+ATOMS183=106,182 SWITCH183={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3311} WEIGHT183=0.003597
+ATOMS184=106,183 SWITCH184={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3731} WEIGHT184=0.003597
+ATOMS185=106,184 SWITCH185={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3456} WEIGHT185=0.003597
+ATOMS186=106,185 SWITCH186={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3864} WEIGHT186=0.003597
+ATOMS187=106,188 SWITCH187={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4304} WEIGHT187=0.003597
+ATOMS188=106,194 SWITCH188={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4134} WEIGHT188=0.003597
+ATOMS189=106,250 SWITCH189={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3879} WEIGHT189=0.003597
+ATOMS190=106,263 SWITCH190={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4183} WEIGHT190=0.003597
+ATOMS191=106,265 SWITCH191={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.374} WEIGHT191=0.003597
+ATOMS192=106,266 SWITCH192={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3933} WEIGHT192=0.003597
+ATOMS193=106,269 SWITCH193={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4344} WEIGHT193=0.003597
+ATOMS194=106,272 SWITCH194={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3791} WEIGHT194=0.003597
+ATOMS195=106,275 SWITCH195={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3805} WEIGHT195=0.003597
+ATOMS196=108,179 SWITCH196={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3664} WEIGHT196=0.003597
+ATOMS197=108,182 SWITCH197={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3769} WEIGHT197=0.003597
+ATOMS198=108,184 SWITCH198={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3687} WEIGHT198=0.003597
+ATOMS199=108,185 SWITCH199={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3546} WEIGHT199=0.003597
+ATOMS200=108,188 SWITCH200={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3991} WEIGHT200=0.003597
+ATOMS201=108,272 SWITCH201={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3897} WEIGHT201=0.003597
+ATOMS202=108,275 SWITCH202={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4383} WEIGHT202=0.003597
+ATOMS203=110,179 SWITCH203={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.384} WEIGHT203=0.003597
+ATOMS204=110,182 SWITCH204={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4449} WEIGHT204=0.003597
+ATOMS205=110,185 SWITCH205={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4366} WEIGHT205=0.003597
+ATOMS206=110,272 SWITCH206={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4172} WEIGHT206=0.003597
+ATOMS207=112,179 SWITCH207={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3951} WEIGHT207=0.003597
+ATOMS208=112,272 SWITCH208={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4322} WEIGHT208=0.003597
+ATOMS209=112,275 SWITCH209={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4458} WEIGHT209=0.003597
+ATOMS210=114,179 SWITCH210={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3866} WEIGHT210=0.003597
+ATOMS211=114,182 SWITCH211={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4404} WEIGHT211=0.003597
+ATOMS212=114,272 SWITCH212={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4241} WEIGHT212=0.003597
+ATOMS213=114,275 SWITCH213={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3901} WEIGHT213=0.003597
+ATOMS214=114,280 SWITCH214={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4032} WEIGHT214=0.003597
+ATOMS215=115,158 SWITCH215={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4089} WEIGHT215=0.003597
+ATOMS216=115,162 SWITCH216={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.445} WEIGHT216=0.003597
+ATOMS217=115,177 SWITCH217={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4216} WEIGHT217=0.003597
+ATOMS218=115,179 SWITCH218={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4387} WEIGHT218=0.003597
+ATOMS219=116,158 SWITCH219={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3504} WEIGHT219=0.003597
+ATOMS220=116,160 SWITCH220={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3938} WEIGHT220=0.003597
+ATOMS221=116,162 SWITCH221={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3611} WEIGHT221=0.003597
+ATOMS222=116,168 SWITCH222={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.414} WEIGHT222=0.003597
+ATOMS223=116,170 SWITCH223={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3833} WEIGHT223=0.003597
+ATOMS224=116,175 SWITCH224={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4354} WEIGHT224=0.003597
+ATOMS225=116,177 SWITCH225={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3214} WEIGHT225=0.003597
+ATOMS226=116,179 SWITCH226={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3603} WEIGHT226=0.003597
+ATOMS227=119,177 SWITCH227={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4014} WEIGHT227=0.003597
+ATOMS228=119,179 SWITCH228={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4337} WEIGHT228=0.003597
+ATOMS229=130,179 SWITCH229={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4422} WEIGHT229=0.003597
+ATOMS230=133,177 SWITCH230={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3916} WEIGHT230=0.003597
+ATOMS231=133,179 SWITCH231={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3441} WEIGHT231=0.003597
+ATOMS232=134,170 SWITCH232={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3723} WEIGHT232=0.003597
+ATOMS233=134,177 SWITCH233={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4086} WEIGHT233=0.003597
+ATOMS234=135,170 SWITCH234={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.2851} WEIGHT234=0.003597
+ATOMS235=135,172 SWITCH235={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3484} WEIGHT235=0.003597
+ATOMS236=135,175 SWITCH236={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3822} WEIGHT236=0.003597
+ATOMS237=135,177 SWITCH237={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.349} WEIGHT237=0.003597
+ATOMS238=160,216 SWITCH238={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3995} WEIGHT238=0.003597
+ATOMS239=162,213 SWITCH239={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4148} WEIGHT239=0.003597
+ATOMS240=162,216 SWITCH240={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3535} WEIGHT240=0.003597
+ATOMS241=162,237 SWITCH241={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4393} WEIGHT241=0.003597
+ATOMS242=162,240 SWITCH242={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4049} WEIGHT242=0.003597
+ATOMS243=165,216 SWITCH243={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4272} WEIGHT243=0.003597
+ATOMS244=165,240 SWITCH244={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4152} WEIGHT244=0.003597
+ATOMS245=165,247 SWITCH245={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4192} WEIGHT245=0.003597
+ATOMS246=167,216 SWITCH246={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3972} WEIGHT246=0.003597
+ATOMS247=167,237 SWITCH247={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4294} WEIGHT247=0.003597
+ATOMS248=167,240 SWITCH248={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3422} WEIGHT248=0.003597
+ATOMS249=167,242 SWITCH249={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3756} WEIGHT249=0.003597
+ATOMS250=167,246 SWITCH250={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3562} WEIGHT250=0.003597
+ATOMS251=167,247 SWITCH251={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3097} WEIGHT251=0.003597
+ATOMS252=167,248 SWITCH252={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4253} WEIGHT252=0.003597
+ATOMS253=168,213 SWITCH253={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3756} WEIGHT253=0.003597
+ATOMS254=168,216 SWITCH254={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.34} WEIGHT254=0.003597
+ATOMS255=169,211 SWITCH255={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4187} WEIGHT255=0.003597
+ATOMS256=169,213 SWITCH256={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3081} WEIGHT256=0.003597
+ATOMS257=169,216 SWITCH257={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.2533} WEIGHT257=0.003597
+ATOMS258=170,213 SWITCH258={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4297} WEIGHT258=0.003597
+ATOMS259=170,216 SWITCH259={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4329} WEIGHT259=0.003597
+ATOMS260=172,213 SWITCH260={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4348} WEIGHT260=0.003597
+ATOMS261=175,198 SWITCH261={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3952} WEIGHT261=0.003597
+ATOMS262=175,202 SWITCH262={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4446} WEIGHT262=0.003597
+ATOMS263=175,209 SWITCH263={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4448} WEIGHT263=0.003597
+ATOMS264=175,213 SWITCH264={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.429} WEIGHT264=0.003597
+ATOMS265=176,198 SWITCH265={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3033} WEIGHT265=0.003597
+ATOMS266=176,200 SWITCH266={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3635} WEIGHT266=0.003597
+ATOMS267=176,202 SWITCH267={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3464} WEIGHT267=0.003597
+ATOMS268=176,205 SWITCH268={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4013} WEIGHT268=0.003597
+ATOMS269=176,207 SWITCH269={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4031} WEIGHT269=0.003597
+ATOMS270=176,209 SWITCH270={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4205} WEIGHT270=0.003597
+ATOMS271=177,213 SWITCH271={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4378} WEIGHT271=0.003597
+ATOMS272=182,209 SWITCH272={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4157} WEIGHT272=0.003597
+ATOMS273=183,209 SWITCH273={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3321} WEIGHT273=0.003597
+ATOMS274=183,211 SWITCH274={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.394} WEIGHT274=0.003597
+ATOMS275=183,213 SWITCH275={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.355} WEIGHT275=0.003597
+ATOMS276=183,234 SWITCH276={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.428} WEIGHT276=0.003597
+ATOMS277=183,250 SWITCH277={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3832} WEIGHT277=0.003597
+ATOMS278=197,220 SWITCH278={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3827} WEIGHT278=0.003597
+LABEL=cmap
+SUM
+... CONTACTMAP
+
+PRINT ARG=* FILE=colvar STRIDE=1
+
diff --git a/regtest/basic/rt72/trpcage.gro b/regtest/basic/rt72/trpcage.gro
new file mode 100644
index 0000000000000000000000000000000000000000..7c58e27836075280cc4a76e979800f10ba455e31
--- /dev/null
+++ b/regtest/basic/rt72/trpcage.gro
@@ -0,0 +1,9008 @@
+Generated by trjconv : TC5B in water t= 0.00000
+ 9005
+ 1ASN N 1 1.292 3.621 1.828
+ 1ASN H1 2 1.339 3.599 1.915
+ 1ASN H2 3 1.313 3.718 1.806
+ 1ASN H3 4 1.193 3.613 1.845
+ 1ASN CA 5 1.334 3.530 1.721
+ 1ASN HA 6 1.306 3.430 1.755
+ 1ASN CB 7 1.259 3.552 1.590
+ 1ASN HB1 8 1.299 3.486 1.513
+ 1ASN HB2 9 1.270 3.655 1.556
+ 1ASN CG 10 1.111 3.520 1.607
+ 1ASN OD1 11 1.067 3.482 1.715
+ 1ASN ND2 12 1.026 3.535 1.505
+ 1ASN HD21 13 1.058 3.570 1.416
+ 1ASN HD22 14 0.930 3.506 1.519
+ 1ASN C 15 1.485 3.522 1.702
+ 1ASN O 16 1.538 3.412 1.716
+ 2LEU N 17 1.559 3.627 1.664
+ 2LEU H 18 1.512 3.717 1.656
+ 2LEU CA 19 1.695 3.619 1.616
+ 2LEU HA 20 1.691 3.553 1.530
+ 2LEU CB 21 1.745 3.753 1.562
+ 2LEU HB1 22 1.685 3.777 1.475
+ 2LEU HB2 23 1.846 3.742 1.523
+ 2LEU CG 24 1.743 3.875 1.653
+ 2LEU HG 25 1.650 3.876 1.710
+ 2LEU CD1 26 1.858 3.880 1.753
+ 2LEU HD11 27 1.850 3.967 1.819
+ 2LEU HD12 28 1.861 3.791 1.815
+ 2LEU HD13 29 1.952 3.887 1.698
+ 2LEU CD2 30 1.746 4.005 1.573
+ 2LEU HD21 31 1.740 4.092 1.639
+ 2LEU HD22 32 1.838 4.011 1.514
+ 2LEU HD23 33 1.660 4.009 1.505
+ 2LEU C 34 1.795 3.548 1.706
+ 2LEU O 35 1.890 3.489 1.656
+ 3TYR N 36 1.778 3.543 1.839
+ 3TYR H 37 1.699 3.593 1.876
+ 3TYR CA 38 1.862 3.469 1.931
+ 3TYR HA 39 1.965 3.485 1.901
+ 3TYR CB 40 1.849 3.530 2.071
+ 3TYR HB1 41 1.762 3.486 2.120
+ 3TYR HB2 42 1.824 3.636 2.061
+ 3TYR CG 43 1.968 3.522 2.163
+ 3TYR CD1 44 1.989 3.408 2.241
+ 3TYR HD1 45 1.921 3.324 2.232
+ 3TYR CE1 46 2.093 3.403 2.334
+ 3TYR HE1 47 2.108 3.316 2.397
+ 3TYR CZ 48 2.180 3.513 2.349
+ 3TYR OH 49 2.279 3.510 2.444
+ 3TYR HH 50 2.324 3.594 2.452
+ 3TYR CE2 51 2.161 3.626 2.268
+ 3TYR HE2 52 2.229 3.710 2.278
+ 3TYR CD2 53 2.056 3.630 2.175
+ 3TYR HD2 54 2.042 3.719 2.116
+ 3TYR C 55 1.836 3.319 1.930
+ 3TYR O 56 1.926 3.240 1.957
+ 4ILE N 57 1.718 3.272 1.890
+ 4ILE H 58 1.650 3.342 1.863
+ 4ILE CA 59 1.678 3.133 1.877
+ 4ILE HA 60 1.705 3.080 1.969
+ 4ILE CB 61 1.528 3.115 1.858
+ 4ILE HB 62 1.503 3.151 1.758
+ 4ILE CG2 63 1.486 2.968 1.860
+ 4ILE HG21 64 1.379 2.957 1.848
+ 4ILE HG22 65 1.533 2.913 1.779
+ 4ILE HG23 66 1.517 2.922 1.954
+ 4ILE CG1 67 1.440 3.196 1.953
+ 4ILE HG11 68 1.335 3.175 1.934
+ 4ILE HG12 69 1.453 3.302 1.935
+ 4ILE CD 70 1.466 3.172 2.102
+ 4ILE HD1 71 1.398 3.233 2.162
+ 4ILE HD2 72 1.448 3.067 2.127
+ 4ILE HD3 73 1.568 3.198 2.128
+ 4ILE C 74 1.758 3.064 1.768
+ 4ILE O 75 1.811 2.954 1.787
+ 5GLN N 76 1.777 3.128 1.652
+ 5GLN H 77 1.729 3.216 1.641
+ 5GLN CA 78 1.858 3.081 1.542
+ 5GLN HA 79 1.827 2.978 1.524
+ 5GLN CB 80 1.829 3.161 1.415
+ 5GLN HB1 81 1.908 3.236 1.403
+ 5GLN HB2 82 1.737 3.218 1.424
+ 5GLN CG 83 1.821 3.080 1.286
+ 5GLN HG1 84 1.908 3.014 1.278
+ 5GLN HG2 85 1.824 3.147 1.200
+ 5GLN CD 86 1.694 2.995 1.278
+ 5GLN OE1 87 1.672 2.901 1.353
+ 5GLN NE2 88 1.601 3.023 1.186
+ 5GLN HE21 89 1.616 3.096 1.118
+ 5GLN HE22 90 1.520 2.963 1.182
+ 5GLN C 91 2.007 3.072 1.571
+ 5GLN O 92 2.083 3.021 1.490
+ 6TRP N 93 2.054 3.123 1.685
+ 6TRP H 94 1.987 3.168 1.746
+ 6TRP CA 95 2.187 3.103 1.739
+ 6TRP HA 96 2.255 3.077 1.658
+ 6TRP CB 97 2.236 3.235 1.799
+ 6TRP HB1 98 2.167 3.266 1.878
+ 6TRP HB2 99 2.232 3.313 1.723
+ 6TRP CG 100 2.373 3.234 1.857
+ 6TRP CD1 101 2.488 3.233 1.786
+ 6TRP HD1 102 2.494 3.237 1.678
+ 6TRP NE1 103 2.596 3.227 1.871
+ 6TRP HE1 104 2.693 3.221 1.842
+ 6TRP CE2 105 2.555 3.229 2.003
+ 6TRP CZ2 106 2.627 3.229 2.124
+ 6TRP HZ2 107 2.735 3.227 2.124
+ 6TRP CH2 108 2.555 3.233 2.244
+ 6TRP HH2 109 2.609 3.237 2.337
+ 6TRP CZ3 110 2.415 3.236 2.242
+ 6TRP HZ3 111 2.361 3.241 2.335
+ 6TRP CE3 112 2.346 3.236 2.120
+ 6TRP HE3 113 2.238 3.240 2.120
+ 6TRP CD2 114 2.414 3.233 1.997
+ 6TRP C 115 2.195 2.988 1.837
+ 6TRP O 116 2.288 2.908 1.833
+ 7LEU N 117 2.095 2.972 1.924
+ 7LEU H 118 2.019 3.039 1.920
+ 7LEU CA 119 2.084 2.867 2.024
+ 7LEU HA 120 2.178 2.861 2.078
+ 7LEU CB 121 1.973 2.903 2.123
+ 7LEU HB1 122 1.953 2.816 2.185
+ 7LEU HB2 123 1.882 2.922 2.067
+ 7LEU CG 124 2.002 3.022 2.215
+ 7LEU HG 125 2.022 3.110 2.154
+ 7LEU CD1 126 1.879 3.051 2.301
+ 7LEU HD11 127 1.899 3.134 2.368
+ 7LEU HD12 128 1.794 3.076 2.238
+ 7LEU HD13 129 1.854 2.963 2.361
+ 7LEU CD2 130 2.123 2.999 2.304
+ 7LEU HD21 131 2.135 3.082 2.375
+ 7LEU HD22 132 2.111 2.907 2.361
+ 7LEU HD23 133 2.215 2.993 2.246
+ 7LEU C 134 2.064 2.728 1.965
+ 7LEU O 135 2.133 2.635 2.005
+ 8LYS N 136 1.976 2.711 1.866
+ 8LYS H 137 1.920 2.791 1.840
+ 8LYS CA 138 1.947 2.583 1.804
+ 8LYS HA 139 1.916 2.516 1.883
+ 8LYS CB 140 1.829 2.598 1.708
+ 8LYS HB1 141 1.749 2.650 1.760
+ 8LYS HB2 142 1.788 2.499 1.685
+ 8LYS CG 143 1.855 2.669 1.576
+ 8LYS HG1 144 1.918 2.756 1.594
+ 8LYS HG2 145 1.760 2.708 1.539
+ 8LYS CD 146 1.917 2.583 1.466
+ 8LYS HD1 147 1.864 2.488 1.458
+ 8LYS HD2 148 2.021 2.559 1.490
+ 8LYS CE 149 1.920 2.650 1.329
+ 8LYS HE1 150 1.984 2.591 1.263
+ 8LYS HE2 151 1.965 2.749 1.338
+ 8LYS NZ 152 1.785 2.658 1.271
+ 8LYS HZ1 153 1.785 2.692 1.176
+ 8LYS HZ2 154 1.742 2.567 1.269
+ 8LYS HZ3 155 1.726 2.718 1.326
+ 8LYS C 156 2.066 2.515 1.738
+ 8LYS O 157 2.066 2.395 1.713
+ 9ASP N 158 2.170 2.591 1.703
+ 9ASP H 159 2.163 2.688 1.730
+ 9ASP CA 160 2.290 2.551 1.633
+ 9ASP HA 161 2.268 2.458 1.582
+ 9ASP CB 162 2.320 2.653 1.523
+ 9ASP HB1 163 2.388 2.729 1.562
+ 9ASP HB2 164 2.229 2.706 1.495
+ 9ASP CG 165 2.378 2.592 1.396
+ 9ASP OD1 166 2.299 2.558 1.306
+ 9ASP OD2 167 2.501 2.575 1.388
+ 9ASP C 168 2.408 2.524 1.725
+ 9ASP O 169 2.518 2.496 1.677
+ 10GLY N 170 2.392 2.534 1.857
+ 10GLY H 171 2.298 2.557 1.888
+ 10GLY CA 172 2.489 2.509 1.961
+ 10GLY HA1 173 2.577 2.461 1.919
+ 10GLY HA2 174 2.447 2.439 2.033
+ 10GLY C 175 2.536 2.629 2.042
+ 10GLY O 176 2.613 2.613 2.137
+ 11GLY N 177 2.495 2.751 2.007
+ 11GLY H 178 2.433 2.757 1.927
+ 11GLY CA 179 2.528 2.873 2.077
+ 11GLY HA1 180 2.486 2.864 2.177
+ 11GLY HA2 181 2.477 2.957 2.030
+ 11GLY C 182 2.677 2.902 2.084
+ 11GLY O 183 2.737 2.915 1.978
+ 12PRO N 184 2.740 2.911 2.202
+ 12PRO CD 185 2.678 2.911 2.333
+ 12PRO HD1 186 2.653 2.809 2.363
+ 12PRO HD2 187 2.588 2.973 2.335
+ 12PRO CG 188 2.781 2.970 2.429
+ 12PRO HG1 189 2.768 2.933 2.531
+ 12PRO HG2 190 2.775 3.079 2.426
+ 12PRO CB 191 2.913 2.925 2.367
+ 12PRO HB1 192 2.937 2.826 2.405
+ 12PRO HB2 193 2.994 2.994 2.393
+ 12PRO CA 194 2.884 2.922 2.217
+ 12PRO HA 195 2.918 3.015 2.173
+ 12PRO C 196 2.957 2.806 2.151
+ 12PRO O 197 3.050 2.826 2.073
+ 13SER N 198 2.912 2.682 2.173
+ 13SER H 199 2.830 2.673 2.231
+ 13SER CA 200 2.961 2.559 2.114
+ 13SER HA 201 3.069 2.566 2.108
+ 13SER CB 202 2.930 2.443 2.208
+ 13SER HB1 203 2.969 2.350 2.166
+ 13SER HB2 204 2.822 2.433 2.213
+ 13SER OG 205 2.980 2.456 2.340
+ 13SER HG 206 2.968 2.372 2.385
+ 13SER C 207 2.911 2.538 1.972
+ 13SER O 208 2.882 2.426 1.929
+ 14SER N 209 2.898 2.645 1.894
+ 14SER H 210 2.913 2.733 1.943
+ 14SER CA 211 2.878 2.657 1.751
+ 14SER HA 212 2.878 2.556 1.708
+ 14SER CB 213 2.738 2.714 1.726
+ 14SER HB1 214 2.741 2.822 1.744
+ 14SER HB2 215 2.668 2.672 1.798
+ 14SER OG 216 2.686 2.690 1.598
+ 14SER HG 217 2.630 2.612 1.603
+ 14SER C 218 2.985 2.738 1.681
+ 14SER O 219 2.981 2.764 1.561
+ 15GLY N 220 3.085 2.788 1.755
+ 15GLY H 221 3.086 2.764 1.853
+ 15GLY CA 222 3.199 2.864 1.707
+ 15GLY HA1 223 3.244 2.808 1.625
+ 15GLY HA2 224 3.273 2.871 1.786
+ 15GLY C 225 3.169 3.004 1.656
+ 15GLY O 226 3.258 3.068 1.601
+ 16ARG N 227 3.048 3.056 1.675
+ 16ARG H 228 2.983 2.996 1.725
+ 16ARG CA 229 2.995 3.182 1.627
+ 16ARG HA 230 3.077 3.233 1.576
+ 16ARG CB 231 2.891 3.154 1.518
+ 16ARG HB1 232 2.933 3.087 1.443
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+ 16ARG CG 234 2.762 3.091 1.569
+ 16ARG HG1 235 2.714 3.164 1.635
+ 16ARG HG2 236 2.783 3.004 1.630
+ 16ARG CD 237 2.660 3.054 1.462
+ 16ARG HD1 238 2.667 3.123 1.378
+ 16ARG HD2 239 2.560 3.064 1.503
+ 16ARG NE 240 2.674 2.915 1.418
+ 16ARG HE 241 2.662 2.843 1.487
+ 16ARG CZ 242 2.710 2.868 1.298
+ 16ARG NH1 243 2.743 2.948 1.195
+ 16ARG HH11 244 2.730 3.047 1.203
+ 16ARG HH12 245 2.771 2.907 1.107
+ 16ARG NH2 246 2.711 2.735 1.280
+ 16ARG HH21 247 2.667 2.677 1.350
+ 16ARG HH22 248 2.748 2.693 1.196
+ 16ARG C 249 2.945 3.272 1.739
+ 16ARG O 250 2.888 3.219 1.834
+ 17PRO N 251 2.959 3.405 1.735
+ 17PRO CD 252 3.013 3.483 1.626
+ 17PRO HD1 253 2.957 3.467 1.534
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+ 17PRO CG 255 3.005 3.630 1.666
+ 17PRO HG1 256 2.912 3.674 1.629
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+ 17PRO CB 258 3.000 3.622 1.818
+ 17PRO HB1 259 2.954 3.710 1.863
+ 17PRO HB2 260 3.102 3.611 1.857
+ 17PRO CA 261 2.919 3.495 1.842
+ 17PRO HA 262 2.951 3.453 1.937
+ 17PRO C 263 2.770 3.521 1.846
+ 17PRO O 264 2.707 3.505 1.742
+ 18PRO N 265 2.710 3.561 1.959
+ 18PRO CD 266 2.774 3.576 2.088
+ 18PRO HD1 267 2.863 3.638 2.083
+ 18PRO HD2 268 2.801 3.478 2.129
+ 18PRO CG 269 2.672 3.642 2.181
+ 18PRO HG1 270 2.681 3.750 2.175
+ 18PRO HG2 271 2.682 3.608 2.284
+ 18PRO CB 272 2.539 3.599 2.120
+ 18PRO HB1 273 2.459 3.670 2.144
+ 18PRO HB2 274 2.512 3.500 2.158
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+ 18PRO HA 276 2.513 3.511 1.928
+ 18PRO C 277 2.530 3.723 1.900
+ 18PRO O 278 2.615 3.811 1.886
+ 19PRO N 279 2.405 3.740 1.856
+ 19PRO CD 280 2.301 3.639 1.856
+ 19PRO HD1 281 2.278 3.604 1.957
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+ 19PRO CG 283 2.177 3.704 1.794
+ 19PRO HG1 284 2.117 3.750 1.872
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+ 19PRO CA 289 2.358 3.859 1.788
+ 19PRO HA 290 2.433 3.894 1.718
+ 19PRO C 291 2.324 3.975 1.881
+ 19PRO O 292 2.296 3.953 1.999
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+ 2135SOL MW4 8764 4.412 3.885 1.263
+ 2136SOL OW 8765 4.568 4.504 1.418
+ 2136SOL HW2 8766 4.659 4.532 1.413
+ 2136SOL HW3 8767 4.518 4.579 1.385
+ 2136SOL MW4 8768 4.573 4.518 1.413
+ 2137SOL OW 8769 4.513 4.326 0.818
+ 2137SOL HW2 8770 4.468 4.296 0.897
+ 2137SOL HW3 8771 4.584 4.263 0.806
+ 2137SOL MW4 8772 4.516 4.314 0.827
+ 2138SOL OW 8773 4.018 4.450 1.014
+ 2138SOL HW2 8774 4.005 4.410 1.100
+ 2138SOL HW3 8775 4.107 4.484 1.016
+ 2138SOL MW4 8776 4.028 4.449 1.026
+ 2139SOL OW 8777 4.620 4.464 0.416
+ 2139SOL HW2 8778 4.642 4.435 0.327
+ 2139SOL HW3 8779 4.705 4.475 0.459
+ 2139SOL MW4 8780 4.634 4.462 0.410
+ 2140SOL OW 8781 3.933 4.099 1.681
+ 2140SOL HW2 8782 3.854 4.141 1.646
+ 2140SOL HW3 8783 3.980 4.170 1.725
+ 2140SOL MW4 8784 3.929 4.114 1.682
+ 2141SOL OW 8785 3.851 3.710 1.156
+ 2141SOL HW2 8786 3.851 3.710 1.060
+ 2141SOL HW3 8787 3.940 3.736 1.180
+ 2141SOL MW4 8788 3.863 3.713 1.147
+ 2142SOL OW 8789 4.063 3.946 0.092
+ 2142SOL HW2 8790 3.969 3.959 0.079
+ 2142SOL HW3 8791 4.102 3.969 0.008
+ 2142SOL MW4 8792 4.056 3.951 0.079
+ 2143SOL OW 8793 3.793 3.997 0.033
+ 2143SOL HW2 8794 3.768 4.079 0.075
+ 2143SOL HW3 8795 3.784 4.015 -0.061
+ 2143SOL MW4 8796 3.789 4.010 0.026
+ 2144SOL OW 8797 4.525 4.191 2.358
+ 2144SOL HW2 8798 4.509 4.251 2.431
+ 2144SOL HW3 8799 4.496 4.239 2.280
+ 2144SOL MW4 8800 4.519 4.205 2.357
+ 2145SOL OW 8801 3.960 4.199 2.296
+ 2145SOL HW2 8802 4.011 4.280 2.289
+ 2145SOL HW3 8803 3.941 4.191 2.389
+ 2145SOL MW4 8804 3.964 4.209 2.307
+ 2146SOL OW 8805 4.310 4.040 2.439
+ 2146SOL HW2 8806 4.388 4.088 2.410
+ 2146SOL HW3 8807 4.258 4.028 2.359
+ 2146SOL MW4 8808 4.313 4.045 2.425
+ 2147SOL OW 8809 4.245 4.499 2.614
+ 2147SOL HW2 8810 4.213 4.409 2.616
+ 2147SOL HW3 8811 4.337 4.492 2.589
+ 2147SOL MW4 8812 4.253 4.486 2.611
+ 2148SOL OW 8813 -0.112 4.217 2.878
+ 2148SOL HW2 8814 -0.204 4.195 2.891
+ 2148SOL HW3 8815 -0.066 4.133 2.884
+ 2148SOL MW4 8816 -0.118 4.203 2.881
+ 2149SOL OW 8817 4.124 3.991 2.235
+ 2149SOL HW2 8818 4.120 3.966 2.143
+ 2149SOL HW3 8819 4.068 4.068 2.241
+ 2149SOL MW4 8820 4.116 3.998 2.224
+ 2150SOL OW 8821 0.177 4.181 3.577
+ 2150SOL HW2 8822 0.239 4.137 3.519
+ 2150SOL HW3 8823 0.095 4.133 3.566
+ 2150SOL MW4 8824 0.174 4.169 3.568
+ 2151SOL OW 8825 -0.066 4.052 3.551
+ 2151SOL HW2 8826 -0.043 3.990 3.481
+ 2151SOL HW3 8827 -0.095 3.997 3.623
+ 2151SOL MW4 8828 -0.067 4.037 3.551
+ 2152SOL OW 8829 0.166 3.753 2.963
+ 2152SOL HW2 8830 0.137 3.834 2.921
+ 2152SOL HW3 8831 0.240 3.723 2.910
+ 2152SOL MW4 8832 0.172 3.760 2.950
+ 2153SOL OW 8833 4.710 4.355 1.985
+ 2153SOL HW2 8834 4.697 4.304 1.905
+ 2153SOL HW3 8835 4.805 4.363 1.994
+ 2153SOL MW4 8836 4.721 4.349 1.976
+ 2154SOL OW 8837 0.216 3.897 3.212
+ 2154SOL HW2 8838 0.212 3.847 3.131
+ 2154SOL HW3 8839 0.177 3.982 3.189
+ 2154SOL MW4 8840 0.210 3.902 3.198
+ 2155SOL OW 8841 0.355 4.031 3.417
+ 2155SOL HW2 8842 0.409 4.092 3.367
+ 2155SOL HW3 8843 0.313 3.976 3.351
+ 2155SOL MW4 8844 0.357 4.032 3.402
+ 2156SOL OW 8845 3.900 3.912 2.515
+ 2156SOL HW2 8846 3.891 3.891 2.422
+ 2156SOL HW3 8847 3.823 3.874 2.556
+ 2156SOL MW4 8848 3.889 3.904 2.508
+ 2157SOL OW 8849 3.844 4.111 2.938
+ 2157SOL HW2 8850 3.829 4.198 2.974
+ 2157SOL HW3 8851 3.773 4.099 2.875
+ 2157SOL MW4 8852 3.833 4.121 2.934
+ 2158SOL OW 8853 3.928 4.353 3.101
+ 2158SOL HW2 8854 3.944 4.300 3.179
+ 2158SOL HW3 8855 3.904 4.439 3.136
+ 2158SOL MW4 8856 3.927 4.357 3.116
+ 2159SOL OW 8857 4.515 3.955 1.961
+ 2159SOL HW2 8858 4.464 3.874 1.960
+ 2159SOL HW3 8859 4.606 3.927 1.972
+ 2159SOL MW4 8860 4.520 3.941 1.962
+ 2160SOL OW 8861 1.093 2.223 -0.023
+ 2160SOL HW2 8862 1.044 2.287 0.028
+ 2160SOL HW3 8863 1.179 2.219 0.019
+ 2160SOL MW4 8864 1.098 2.231 -0.011
+ 2161SOL OW 8865 -0.010 3.866 3.358
+ 2161SOL HW2 8866 -0.036 3.775 3.374
+ 2161SOL HW3 8867 0.078 3.860 3.320
+ 2161SOL MW4 8868 -0.002 3.853 3.355
+ 2162SOL OW 8869 -0.271 4.424 3.417
+ 2162SOL HW2 8870 -0.311 4.504 3.383
+ 2162SOL HW3 8871 -0.322 4.403 3.495
+ 2162SOL MW4 8872 -0.283 4.432 3.423
+ 2163SOL OW 8873 0.082 4.140 3.190
+ 2163SOL HW2 8874 -0.003 4.152 3.232
+ 2163SOL HW3 8875 0.124 4.226 3.197
+ 2163SOL MW4 8876 0.076 4.153 3.196
+ 2164SOL OW 8877 -0.382 3.976 3.424
+ 2164SOL HW2 8878 -0.448 4.040 3.451
+ 2164SOL HW3 8879 -0.373 3.989 3.330
+ 2164SOL MW4 8880 -0.389 3.986 3.415
+ 2165SOL OW 8881 0.277 3.807 1.978
+ 2165SOL HW2 8882 0.245 3.780 1.892
+ 2165SOL HW3 8883 0.260 3.732 2.035
+ 2165SOL MW4 8884 0.270 3.794 1.974
+ 2166SOL OW 8885 -0.313 3.740 3.550
+ 2166SOL HW2 8886 -0.399 3.697 3.547
+ 2166SOL HW3 8887 -0.327 3.825 3.509
+ 2166SOL MW4 8888 -0.326 3.746 3.544
+ 2167SOL OW 8889 -0.011 3.861 2.596
+ 2167SOL HW2 8890 -0.074 3.916 2.550
+ 2167SOL HW3 8891 0.056 3.841 2.530
+ 2167SOL MW4 8892 -0.011 3.866 2.581
+ 2168SOL OW 8893 1.358 2.191 0.052
+ 2168SOL HW2 8894 1.395 2.121 -0.001
+ 2168SOL HW3 8895 1.433 2.229 0.098
+ 2168SOL MW4 8896 1.373 2.187 0.051
+ 2169SOL OW 8897 4.199 4.397 2.021
+ 2169SOL HW2 8898 4.153 4.401 2.105
+ 2169SOL HW3 8899 4.280 4.351 2.040
+ 2169SOL MW4 8900 4.204 4.391 2.035
+ 2170SOL OW 8901 4.164 3.833 2.548
+ 2170SOL HW2 8902 4.208 3.902 2.498
+ 2170SOL HW3 8903 4.071 3.853 2.539
+ 2170SOL MW4 8904 4.158 3.845 2.540
+ 2171SOL OW 8905 -0.167 4.186 3.316
+ 2171SOL HW2 8906 -0.203 4.271 3.341
+ 2171SOL HW3 8907 -0.158 4.139 3.399
+ 2171SOL MW4 8908 -0.171 4.191 3.330
+ 2172SOL OW 8909 3.785 4.422 2.293
+ 2172SOL HW2 8910 3.818 4.332 2.298
+ 2172SOL HW3 8911 3.751 4.430 2.204
+ 2172SOL MW4 8912 3.785 4.411 2.282
+ 2173SOL OW 8913 -0.324 4.035 3.151
+ 2173SOL HW2 8914 -0.274 4.100 3.201
+ 2173SOL HW3 8915 -0.349 4.081 3.071
+ 2173SOL MW4 8916 -0.321 4.050 3.147
+ 2174SOL OW 8917 4.123 4.117 2.887
+ 2174SOL HW2 8918 4.149 4.029 2.861
+ 2174SOL HW3 8919 4.028 4.113 2.895
+ 2174SOL MW4 8920 4.114 4.105 2.885
+ 2175SOL OW 8921 -0.265 3.883 2.807
+ 2175SOL HW2 8922 -0.288 3.802 2.853
+ 2175SOL HW3 8923 -0.286 3.866 2.715
+ 2175SOL MW4 8924 -0.271 3.870 2.801
+ 2176SOL OW 8925 0.023 3.974 2.872
+ 2176SOL HW2 8926 -0.019 3.946 2.953
+ 2176SOL HW3 8927 -0.028 3.933 2.803
+ 2176SOL MW4 8928 0.011 3.965 2.874
+ 2177SOL OW 8929 4.454 4.236 2.076
+ 2177SOL HW2 8930 4.537 4.277 2.051
+ 2177SOL HW3 8931 4.463 4.145 2.048
+ 2177SOL MW4 8932 4.466 4.229 2.069
+ 2178SOL OW 8933 0.212 4.133 2.728
+ 2178SOL HW2 8934 0.155 4.077 2.781
+ 2178SOL HW3 8935 0.228 4.209 2.783
+ 2178SOL MW4 8936 0.207 4.136 2.742
+ 2179SOL OW 8937 4.160 4.225 2.620
+ 2179SOL HW2 8938 4.220 4.166 2.574
+ 2179SOL HW3 8939 4.157 4.191 2.710
+ 2179SOL MW4 8940 4.168 4.213 2.626
+ 2180SOL OW 8941 3.885 3.847 2.252
+ 2180SOL HW2 8942 3.966 3.897 2.241
+ 2180SOL HW3 8943 3.899 3.767 2.202
+ 2180SOL MW4 8944 3.898 3.843 2.244
+ 2181SOL OW 8945 3.704 4.339 3.463
+ 2181SOL HW2 8946 3.690 4.433 3.470
+ 2181SOL HW3 8947 3.619 4.304 3.435
+ 2181SOL MW4 8948 3.691 4.347 3.460
+ 2182SOL OW 8949 0.190 3.803 2.406
+ 2182SOL HW2 8950 0.250 3.818 2.479
+ 2182SOL HW3 8951 0.230 3.850 2.332
+ 2182SOL MW4 8952 0.203 3.811 2.406
+ 2183SOL OW 8953 0.882 2.379 0.089
+ 2183SOL HW2 8954 0.830 2.301 0.068
+ 2183SOL HW3 8955 0.851 2.446 0.028
+ 2183SOL MW4 8956 0.871 2.378 0.078
+ 2184SOL OW 8957 -0.409 3.775 3.079
+ 2184SOL HW2 8958 -0.388 3.860 3.118
+ 2184SOL HW3 8959 -0.338 3.717 3.108
+ 2184SOL MW4 8960 -0.397 3.779 3.088
+ 2185SOL OW 8961 3.896 4.182 2.559
+ 2185SOL HW2 8962 3.985 4.205 2.586
+ 2185SOL HW3 8963 3.897 4.086 2.554
+ 2185SOL MW4 8964 3.908 4.172 2.562
+ 2186SOL OW 8965 0.028 4.438 2.967
+ 2186SOL HW2 8966 -0.016 4.355 2.952
+ 2186SOL HW3 8967 0.060 4.432 3.057
+ 2186SOL MW4 8968 0.026 4.426 2.977
+ 2187SOL OW 8969 -0.103 3.881 3.100
+ 2187SOL HW2 8970 -0.182 3.935 3.108
+ 2187SOL HW3 8971 -0.065 3.882 3.188
+ 2187SOL MW4 8972 -0.108 3.888 3.113
+ 2188SOL OW 8973 0.150 4.410 3.216
+ 2188SOL HW2 8974 0.233 4.455 3.230
+ 2188SOL HW3 8975 0.093 4.445 3.285
+ 2188SOL MW4 8976 0.153 4.421 3.227
+ 2189SOL OW 8977 -0.004 4.282 2.622
+ 2189SOL HW2 8978 -0.057 4.280 2.702
+ 2189SOL HW3 8979 0.075 4.234 2.645
+ 2189SOL MW4 8980 -0.001 4.275 2.636
+ 2190SOL OW 8981 4.029 4.453 2.855
+ 2190SOL HW2 8982 4.017 4.411 2.940
+ 2190SOL HW3 8983 4.121 4.481 2.855
+ 2190SOL MW4 8984 4.040 4.451 2.866
+ 2191SOL OW 8985 4.614 4.478 2.234
+ 2191SOL HW2 8986 4.648 4.449 2.149
+ 2191SOL HW3 8987 4.691 4.482 2.291
+ 2191SOL MW4 8988 4.629 4.475 2.230
+ 2192SOL OW 8989 -0.558 4.185 3.478
+ 2192SOL HW2 8990 -0.641 4.232 3.468
+ 2192SOL HW3 8991 -0.509 4.236 3.542
+ 2192SOL MW4 8992 -0.562 4.198 3.485
+ 2193SOL OW 8993 3.842 3.687 3.029
+ 2193SOL HW2 8994 3.846 3.688 2.933
+ 2193SOL HW3 8995 3.929 3.717 3.057
+ 2193SOL MW4 8996 3.854 3.691 3.020
+ 2194SOL OW 8997 4.056 3.868 1.990
+ 2194SOL HW2 8998 3.971 3.900 1.960
+ 2194SOL HW3 8999 4.101 3.841 1.910
+ 2194SOL MW4 9000 4.051 3.869 1.975
+ 2195SOL OW 9001 3.812 3.939 1.873
+ 2195SOL HW2 9002 3.750 4.004 1.905
+ 2195SOL HW3 9003 3.856 3.981 1.799
+ 2195SOL MW4 9004 3.810 3.953 1.867
+ 2196CL CL 9005 3.048 5.548 3.342
+ 4.50000 4.24264 3.67423 0.00000 0.00000 1.50000 0.00000 -1.50000 2.12132
diff --git a/src/colvar/ContactMap.cpp b/src/colvar/ContactMap.cpp
index e9789f91676711a4702046a1833f7eea2116d1d9..345c57b30a31d81bf6de39d2a2613839947f1fe0 100644
--- a/src/colvar/ContactMap.cpp
+++ b/src/colvar/ContactMap.cpp
@@ -68,7 +68,38 @@ CMDIST
PRINT ARG=cmap FILE=colvar
\endverbatim
-(See also \ref PRINT)
+
+The next example calculates calculates fraction of native contacts (Q)
+for Trp-cage mini-protein. R_0 is the distance at which the switch function is guaranteed to
+be 1.0 – it doesn't really matter for Q and should be something very small, like 1 A.
+REF is the reference distance for the contact, e.g. the distance from a crystal structure.
+LAMBDA is the tolerance for the distance – if set to 1.0, the contact would have to have exactly
+the reference value to be formed; instead for lambda values of 1.5–1.8 are usually used to allow some slack.
+BETA is the softness of the switch function, default is 50nm.
+WEIGHT is the 1/(number of contacts) giving equal weight to each contact.
+
+When using native contact Q switch function, please cite \cite best2013
+
+\verbatim
+# Full example available in regtest/basic/rt72/
+
+CONTACTMAP ...
+ATOMS1=1,67 SWITCH1={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4059} WEIGHT1=0.003597
+ATOMS2=1,68 SWITCH2={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4039} WEIGHT2=0.003597
+ATOMS3=1,69 SWITCH3={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3215} WEIGHT3=0.003597
+[snip]
+ATOMS275=183,213 SWITCH275={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.355} WEIGHT275=0.003597
+ATOMS276=183,234 SWITCH276={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.428} WEIGHT276=0.003597
+ATOMS277=183,250 SWITCH277={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3832} WEIGHT277=0.003597
+ATOMS278=197,220 SWITCH278={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3827} WEIGHT278=0.003597
+LABEL=cmap
+SUM
+... CONTACTMAP
+
+PRINT ARG=cmap FILE=colvar
+\endverbatim
+
+(See also \ref PRINT and \ref switchingfunction)
*/
//+ENDPLUMEDOC
diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp
index f2f977713ef8c004ba114fdda74608f3df310c69..33f301ad35ca3ae4a3825bab23c2e4b88ef3fe1d 100644
--- a/src/tools/SwitchingFunction.cpp
+++ b/src/tools/SwitchingFunction.cpp
@@ -87,6 +87,14 @@ s(r) = \left[ 1 + ( 2^{a/b} -1 )\left( \frac{r-d_0}{r_0} \right)^a \right]^{-b/a
{SMAP R_0=\f$r_0\f$ D_0=\f$d_0\f$ A=\f$a\f$ B=\f$b\f$}
</td> <td> \f$d_0=0.0\f$ </td>
</tr> <tr>
+<td> Q </td> <td>
+\f$
+s(r) = \frac{1}{1 + \exp(\beta(r_{ij} - \lambda r_{ij}^0))}
+\f$
+</td> <td>
+{Q REF=\f$r_{ij}^0\f$ BETA=\f$\beta\f$ LAMBDA=\f$\lambda\f$ }
+</td> <td> \f$\lambda=1.8\f$, \f$\beta=50 nm^-1\f$ (all-atom)<br/>\f$\lambda=1.5\f$, \f$\beta=50 nm^-1\f$ (coarse-grained) </td>
+</tr> <tr>
<td> CUBIC </td> <td>
\f$
s(r) = (y-1)^2(1+2y) \qquad \textrm{where} \quad y = \frac{r - r_1}{r_0-r_1}
@@ -202,7 +210,18 @@ void SwitchingFunction::set(const std::string & definition,std::string& errormsg
Tools::parse(data,"B",b);
c=pow(2., static_cast<double>(a)/static_cast<double>(b) ) - 1;
d = -static_cast<double>(b) / static_cast<double>(a);
- } else if(name=="EXP") type=exponential;
+ }
+ else if(name=="Q") {
+ type=nativeq;
+ beta = 50.0; // nm-1
+ lambda = 1.8; // unitless
+ Tools::parse(data, "BETA", beta);
+ Tools::parse(data, "LAMBDA", lambda);
+ bool found_ref=Tools::parse(data,"REF",ref); // nm
+ if(!found_ref) errormsg="REF (reference disatance) is required for native Q";
+
+ }
+ else if(name=="EXP") type=exponential;
else if(name=="GAUSSIAN") type=gaussian;
else if(name=="CUBIC") type=cubic;
else if(name=="TANH") type=tanh;
@@ -248,6 +267,8 @@ std::string SwitchingFunction::description() const {
ostr<<"rational";
} else if(type==exponential){
ostr<<"exponential";
+ } else if(type==nativeq){
+ ostr<<"nativeq";
} else if(type==gaussian){
ostr<<"gaussian";
} else if(type==smap){
@@ -266,6 +287,8 @@ std::string SwitchingFunction::description() const {
ostr<<" swiching function with parameters d0="<<d0;
if(type==rational){
ostr<<" nn="<<nn<<" mm="<<mm;
+ } else if(type==nativeq){
+ ostr<<" beta="<<beta<<" lambda="<<lambda<<" ref="<<ref;
} else if(type==smap){
ostr<<" a="<<a<<" b="<<b;
} else if(type==cubic){
@@ -332,6 +355,7 @@ double SwitchingFunction::calculate(double distance,double&dfunc)const{
}
const double rdist = (distance-d0)*invr0;
double result;
+
if(rdist<=0.){
result=1.;
dfunc=0.0;
@@ -345,6 +369,11 @@ double SwitchingFunction::calculate(double distance,double&dfunc)const{
}else if(type==exponential){
result=exp(-rdist);
dfunc=-result;
+ }else if(type==nativeq){
+ double rdist2 = beta*(distance - lambda * ref);
+ double exprdist=exp(rdist2);
+ result=1./(1.+exprdist);
+ dfunc=-exprdist/(1.+exprdist)/(1.+exprdist);
}else if(type==gaussian){
result=exp(-0.5*rdist*rdist);
dfunc=-rdist*result;
@@ -387,6 +416,9 @@ SwitchingFunction::SwitchingFunction():
b(0.0),
c(0.0),
d(0.0),
+ beta(0.0),
+ lambda(0.0),
+ ref(0.0),
invr0_2(0.0),
dmax_2(0.0),
stretch(1.0),
@@ -408,6 +440,9 @@ SwitchingFunction::SwitchingFunction(const SwitchingFunction&sf):
b(sf.b),
c(sf.c),
d(sf.d),
+ beta(sf.beta),
+ lambda(sf.lambda),
+ ref(sf.ref),
invr0_2(sf.invr0_2),
dmax_2(sf.dmax_2),
stretch(sf.stretch),
diff --git a/src/tools/SwitchingFunction.h b/src/tools/SwitchingFunction.h
index 7709442653fe7f48c35aebb31b78ebc4a5d608ce..0223b94c66a079294b838b54dddfec2219558c56 100644
--- a/src/tools/SwitchingFunction.h
+++ b/src/tools/SwitchingFunction.h
@@ -41,7 +41,7 @@ class SwitchingFunction{
/// This is to check that switching function has been initialized
bool init;
/// Type of function
- enum {rational,exponential,gaussian,smap,cubic,tanh,matheval} type;
+ enum {rational,exponential,gaussian,smap,cubic,tanh,matheval,nativeq} type;
/// Inverse of scaling length.
/// We store the inverse to avoid a division
double invr0;
@@ -54,6 +54,8 @@ class SwitchingFunction{
/// Parameters for smap function
int a,b;
double c,d;
+// nativeq
+ double lambda, beta, ref;
/// Square of invr0, useful in calculateSqr()
double invr0_2;
/// Square of dmax, useful in calculateSqr()
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index d1611da2500b94a8109408bfee9e45ebcc455c1d..005e23467721bef460c8d780682efa13d9d03a88 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -2173,3 +2173,18 @@ month = feb
publisher={American Chemical Society}
}
+
+@Article{best2013,
+ author="Best, R. B. and Hummer, G. and Eaton, W. A. ",
+ title="{Native contacts determine protein folding mechanisms in atomistic simulations}",
+ journal="Proc. Natl. Acad. Sci. U.S.A.",
+ year="2013",
+ volume="110",
+ number="44",
+ pages="17874--17879",
+ doi = {10.1073/pnas.1311599110},
+ URL = {http://www.pnas.org/content/110/44/17874.abstract},
+ eprint = {http://www.pnas.org/content/110/44/17874.full.pdf+html}
+}
+
+