[ DH5 ] ; Neutral D-histidine, proton on NE2 [ atoms ] N NH1 -0.47 0 HN H 0.31 0 CA CT1 0.07 0 HA HB 0.09 0 CB CT2 -0.08 1 HB1 HA 0.09 1 HB2 HA 0.09 1 ND1 NR2 -0.70 1 CG CPH1 0.22 1 CE1 CPH2 0.25 1 HE1 HR1 0.13 1 NE2 NR1 -0.36 2 HE2 H 0.32 2 CD2 CPH1 -0.05 2 HD2 HR3 0.09 2 C C 0.51 3 O O -0.51 3 [ bonds ] CB CA CG CB ND1 CG NE2 CD2 N HN N CA C CA C +N NE2 CE1 CA HA CB HB1 CB HB2 NE2 HE2 CD2 HD2 CE1 HE1 O C CD2 CG CE1 ND1 [ impropers ] NE2 CD2 CE1 HE2 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 NE2 CE1 CD2 HE2 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ DH6 ] ; Neutral D-histidine, proton on ND1 [ atoms ] N NH1 -0.47 0 HN H 0.31 0 CA CT1 0.07 0 HA HB 0.09 0 CB CT2 -0.09 1 HB1 HA 0.09 1 HB2 HA 0.09 1 ND1 NR1 -0.36 1 HD1 H 0.32 1 CG CPH1 -0.05 1 CE1 CPH2 0.25 2 HE1 HR1 0.13 2 NE2 NR2 -0.70 2 CD2 CPH1 0.22 2 HD2 HR3 0.10 2 C C 0.51 3 O O -0.51 3 [ bonds ] CB CA CG CB ND1 CG CE1 ND1 NE2 CD2 N HN N CA C CA C +N CA HA CB HB1 CB HB2 ND1 HD1 CD2 HD2 CE1 HE1 O C CG CD2 CE1 NE2 [ impropers ] ND1 CG CE1 HD1 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 ND1 CE1 CG HD1 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 N -C CA HN C CA +N O [ cmap ] -C N CA C +N [ DHW ] ; protonated D-histidine [ atoms ] N NH1 -0.47 0 HN H 0.31 0 CA CT1 0.07 0 HA HB 0.09 0 CB CT2 -0.05 1 HB1 HA 0.09 1 HB2 HA 0.09 1 CD2 CPH1 0.19 1 HD2 HR1 0.13 1 CG CPH1 0.19 1 NE2 NR3 -0.51 2 HE2 H 0.44 2 ND1 NR3 -0.51 2 HD1 H 0.44 2 CE1 CPH2 0.32 2 HE1 HR2 0.18 2 C C 0.51 3 O O -0.51 3 [ bonds ] CB CA CG CB ND1 CG CE1 ND1 NE2 CD2 N HN N CA C CA C +N CA HA CB HB1 CB HB2 ND1 HD1 NE2 HE2 CD2 HD2 CE1 HE1 O C CD2 CG NE2 CE1 [ impropers ] ND1 CG CE1 HD1 ND1 CE1 CG HD1 NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2 N -C CA HN C CA +N O [ cmap ] -C N CA C +N