energies of structures in each iteration
REMARK FILENAME="/home/linge/werner1.2/run11/structures/it8/werner1.2_32.pdb" REMARK =============================================================== REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,vean REMARK energies: 1838.58, 36.4741, 191.084, 37.6665, 337.142, 388.097, 0, 848.121, 0, 0, 0, 0 REMARK =============================================================== REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,vean REMARK rms-dev.: 4.877767E-03,0.672506,0.55669,17.6079,0.223152,0,0, 0, 0 REMARK =============================================================== REMARK noe,cdih,coup,sani,vean REMARK >0.5,>5,>1,>0,>5 REMARK violations.: 21, 0, 0, 0, 0 REMARK =============================================================== REMARK DATE:10-Nov-2001 10:22:13 created by user: linge REMARK VERSION:1.2