calib.inp

analysis of restraint violations in calib.out file

 ARIA>      countvio threshold $Iterations.violtoler end 
 ARIEXC: peak, lower, upper, distance  24  0.25000E+01  0.60000E+01  0.23107E+01
 ARIEXC: peak, lower, upper, distance  58  0.24000E+01  0.60000E+01  0.20178E+01
 ARIEXC: peak, lower, upper, distance 115  0.24000E+01  0.60000E+01  0.20228E+01
 ARIEXC: peak, lower, upper, distance 184  0.23000E+01  0.49000E+01  0.51916E+01
 ARIEXC: peak, lower, upper, distance 282  0.24000E+01  0.60000E+01  0.21938E+01

 CNSsolve>aria countvio list DIST $Iterations.violratio {%/100} end end 
 ========== restraint    58 ==========
 set-i-atoms
               2    ARG  HD3 
               2    ARG  HD2 
               14   PHE  HB2 
               29   ILE  HA  
               48   ARG  HD3 
 set-j-atoms
               2    ARG  HE  
               29   ILE  HN  
               38   PHE  HE1 
               38   PHE  HE2 
               53   PHE  HE1 
               53   PHE  HE2 
               59   ARG  HE  
4 Violations Above Threshold, Rms Violation= 0.27 Target distance= 6.0 (- 3.6/+ 0.0)