Remark line goes here MASS BOND ANGLE DIHE ca-c3-nz-hn 9 1.400 0.000 3.000 same as X -c3-n4-X , penalty score= 0.0 IMPROPER ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) NONBON