--- AMBER.DAT 2019-04-05 21:38:47.000000000 +0300 +++ AMBER.DAT 2019-04-09 14:03:29.712379551 +0300 @@ -2257,3 +2257,33 @@ RUN H3T 0.437600 0.0000 HO WAT HW 0.417000 0.0000 HW WAT OW -0.834000 1.6612 OW +NTS N -0.920500 1.8240 N3 +NTS H1 0.362800 0.6000 H +NTS H2 0.362800 0.6000 H +NTS CA 0.029300 1.9080 CT +NTS HA 0.104200 1.3870 H1 +NTS CB 0.075000 1.9080 CT +NTS HB2 0.073700 1.3870 H1 +NTS HB3 0.073700 1.3870 H1 +NTS OG -0.619500 1.7210 OH +NTS HG 0.414400 0.0000 HO +NTS C 0.616300 1.9080 C +NTS O -0.572200 1.6612 O +BAS N -0.937900 1.8240 NT +BAS H1 0.379400 0.6000 H +BAS H2 0.379400 0.6000 H +BAS CA 0.071300 1.9080 CX +BAS HA 0.137400 1.3870 H1 +BAS CB 0.091800 1.9080 CT +BAS HB2 0.041800 1.3870 H1 +BAS HB3 0.041800 1.3870 H1 +BAS OG -0.367800 1.6837 OS +BAS CD 0.779500 1.9080 C +BAS CE2 -0.534700 1.9080 CT +BAS HE2 0.261100 1.3870 H1 +BAS HE3 0.261100 1.3870 H1 +BAS BR -0.059200 2.22 Br +BAS OE1 -0.535000 1.6612 O +BAS C 0.527200 1.9080 C +BAS O -0.537200 1.6612 O +CA CA 2.0 1.649 Ca2+