For the GFP chromophore i name residue as CRIH. 1. aminoacids.rtp CB2 CB 0.019103 1 CA2 CC -0.026635 2 N2 NB -0.436463 3 C1 CC 0.302706 4 N3 NB -0.541478 5 C2 C 0.563844 6 OC2 O -0.394118 7 CG2 CA -0.079330 8 CZ CA 0.240178 9 CD1 CA -0.072596 10 HD1 HA 0.129374 11 CD2 CA -0.070677 12 HD2 HA 0.091532 13 CE1 CA -0.129374 14 HE1 HA 0.091792 15 CE2 CA -0.087778 16 HE2 HA 0.112301 17 OH OH -0.454413 18 H H 0.37107 19 HH HO 0.258435 20 N N -0.61682 21 CA1 CT -0.116631 22 CB1 CT -0.03127 23 OG1 OH -0.74662 24 HG1 HO 0.45887 25 HB2 H2 0.116716 26 CA3 CT -0.250251 27 C C 0.35254 28 O O -0.48366 29 [ bonds ] C1 CA1 N3 CA3 N3 C1 N3 C2 C2 OC2 C1 N2 C2 CA2 N2 CA2 CA2 CB2 CB2 CG2 CG2 CD1 CG2 CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ CZ OH CB1 OG1 OH HH CB2 HB2 CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CA1 N CA1 CB1 CA3 C C O OG1 CB1 OG1 HG1 N H -C N +N C [ angles ] ; ai aj ak th0 cth ub0 cub N2 C1 N3 114.0 1087.87 C1 N2 CA2 106.0 1087.87 C1 N3 C2 107.9 1087.87 N2 CA2 C2 108.3 1087.87 N2 CA2 CB2 129.5 376.56 C2 N3 CA3 123.4 267.776 N3 C2 OC2 126.0 351.456 N3 C2 CA2 103.0 1087.87 OC2 C2 CA2 132.0 317.984 C2 CA2 CB2 122.0 376.56 CA2 CB2 CG2 130.0 1087.87 CB2 CG2 CD1 121.0 383.2544 CB2 CG2 CD2 121.0 383.2544 CG2 CD1 CE1 120.0 334.72 CG2 CD2 CE2 120.0 334.72 CD1 CG2 CD2 120.0 334.72 CD1 CE1 CZ 120.0 334.72 CD2 CE2 CZ 120.0 334.72 CE1 CZ CE2 120.0 334.72 OH CZ CE1 120.0 378.2336 OH CZ CE2 120.0 378.2336 HH OH CZ 108.0 543.92 HG1 OG1 CB1 108.0 543.92 N2 C1 CA1 125.0 334.72 N3 C1 CA1 121.4 292.88 C1 N3 CA3 129.0 301.248 HB2 CB2 CA2 114.0 351.456 HB2 CB2 CG2 116.0 351.456 HD1 CD1 CG2 120.0 251.04 HD1 CD1 CE1 120.0 251.04 HD2 CD2 CG2 120.0 251.04 HD2 CD2 CE2 120.0 251.04 HE1 CE1 CZ 120.0 251.04 HE1 CE1 CD1 120.0 251.04 HE2 CE2 CZ 120.0 251.04 HE2 CE2 CD2 120.0 251.04 CA1 N H 118.4 317.984 CA1 CB1 OG1 109.5 669.44 N CA1 CB1 109.7 669.44 CB1 CA1 C1 111.1 527.184 CA3 C O 120.4 669.44 N CA1 C1 110.1 527.184 C CA3 N3 110.3 669.44 CA3 C N 116.6 585.76 C2 CA2 CB2 CG2 ; N2 CA2 CB2 CG2 CA2 CB2 CG2 CD1 ; CA2 CB2 CG2 CD2 ; N2 CA2 CB2 HB2 C2 CA2 CB2 HB2 HB2 CB2 CG2 CD1 ; HB2 CB2 CG2 CD2 ; CB2 CG2 CD1 CE1 ; CB2 CG2 CD2 CE2 ; CD1 CE1 CZ CE2 CD1 CE1 CZ OH CE1 CZ OH HH CE2 CZ OH HH CG2 CD1 CE1 CZ HD1 CD1 CG2 CD2 HD1 CD1 CE1 CZ HD2 CD2 CG2 CD1 HD2 CD2 CE2 CZ HE1 CE1 CD1 CG2 HE1 CE1 CZ CE2 HE2 CE2 CD2 CG2 HE2 CE2 CZ CE1 CA1 C1 N2 CA2 ; CA1 C1 N3 C2 ; CA3 N3 C2 CA2 CA3 N3 C1 N2 ; CG2 CB2 CA2 N2 ; repeated CG2 CB2 CA2 C2 ; repeated CB2 CA2 N2 C1 CB2 CA2 C2 N3 CA2 N2 C1 N3 CA2 C2 N3 C1 OG1 CB1 CA1 C1 ; OG1 CB1 CA1 N ; CA1 CB1 OG1 HG1 ; N3 CA3 C O ; OC2 C2 CA2 CB2 ; OC2 C2 N3 CA3 ; OC2 C2 CA2 N2 ; OC2 C2 N3 C1 ; N3 CA3 C +N ; added to link the neighbouring valine CA3 C +N +H ; CA3 C +N +CA ; CB1 CA1 N -C ; added to link the neighbouring PHE C1 CA1 N -C ; CA1 N -C -O ; H N -C -O ; n [ impropers ] C1 CA1 N2 N3 CA2 N2 CB2 C2 C2 CA2 OC2 N3 CG2 CB2 CD1 CD2 CZ CE1 CE2 OH N3 C1 C2 CA3 CB2 CA2 CG2 HB2 CD1 CG2 HD1 CE1 CD2 CG2 HD2 CE2 CE1 CD1 HE1 CZ CE2 CD2 HE2 CZ CA1 N C1 CB1 C CA3 N O ; N CA1 C H ;
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists