Remarks btr_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 02:24:24 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file btr_msd.pdb Remarks You *MUST* check/edit MASSes and CHARges !!! Remarks Check DONOrs and ACCEptors Remarks Verify IMPRopers yourself Remarks DIHEdrals which are not flat are commented out set echo=false end { Note: edit masses if necessary } MASS N_1 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_2 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_3 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_4 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS O_5 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS C_6 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_7 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_8 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS N_9 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_10 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_11 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_12 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_13 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_14 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS BR_1 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_16 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue BTR { Note: electrostatics should normally not be used in } { crystallographic refinement since it can produce } { artefacts. For this reason, all charges are set to } { zero by default. Edit them if necessary } GROUp ATOM N TYPE N_1 CHARge 0.0 END ! Nr of Hs = 1 ATOM CA TYPE C_2 CHARge 0.0 END ! Nr of Hs = 1 ATOM C TYPE C_3 CHARge 0.0 END ! Nr of Hs = 0 ATOM O TYPE O_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM OXT TYPE O_5 CHARge 0.0 END ! Nr of Hs = 1 ATOM CB TYPE C_6 CHARge 0.0 END ! Nr of Hs = 2 ATOM CG TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM CD1 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM NE1 TYPE N_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM CE2 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM CD2 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM CE3 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM CZ3 TYPE C_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM CH2 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR2 TYPE BR_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM CZ2 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 1 BOND N CA BOND CA C BOND CA CB BOND C O BOND C OXT BOND CB CG BOND CG CD1 BOND CG CD2 BOND CD1 NE1 BOND NE1 CE2 BOND CE2 CD2 BOND CE2 CZ2 BOND CD2 CE3 BOND CE3 CZ3 BOND CZ3 CH2 BOND CH2 BR2 BOND CH2 CZ2 { Note: edit these DIHEdrals if necessary } ! DIHEdral CB CA C O ! flexible dihedral ??? 89.99 ! DIHEdral CB CA C OXT ! flexible dihedral ??? -89.99 ! DIHEdral N CA CB CG ! flexible dihedral ??? -59.97 DIHEdral C CA CB CG ! flat ? (180 degrees = trans) 180.00 ! DIHEdral CA CB CG CD1 ! flexible dihedral ??? 90.00 ! DIHEdral CA CB CG CD2 ! flexible dihedral ??? -90.28 DIHEdral CB CG CD1 NE1 ! flat ? (180 degrees = trans) 180.04 DIHEdral CD2 CG CD1 NE1 ! flat ? (0 degrees = cis) 0.27 DIHEdral CB CG CD2 CE2 ! flat ? (180 degrees = trans) 179.80 DIHEdral CB CG CD2 CE3 ! flat ? (0 degrees = cis) 0.76 DIHEdral CD1 CG CD2 CE2 ! flat ? (0 degrees = cis) -0.44 DIHEdral CD1 CG CD2 CE3 ! flat ? (180 degrees = trans) 180.53 DIHEdral CG CD1 NE1 CE2 ! flat ? (0 degrees = cis) -0.01 DIHEdral CD1 NE1 CE2 CD2 ! flat ? (0 degrees = cis) -0.28 DIHEdral CD1 NE1 CE2 CZ2 ! flat ? (180 degrees = trans) 180.11 DIHEdral NE1 CE2 CD2 CG ! flat ? (0 degrees = cis) 0.43 DIHEdral NE1 CE2 CD2 CE3 ! flat ? (180 degrees = trans) 179.63 DIHEdral CZ2 CE2 CD2 CG ! flat ? (180 degrees = trans) 180.11 DIHEdral CZ2 CE2 CD2 CE3 ! flat ? (0 degrees = cis) -0.69 DIHEdral NE1 CE2 CZ2 CH2 ! flat ? (180 degrees = trans) 180.02 DIHEdral CD2 CE2 CZ2 CH2 ! flat ? (0 degrees = cis) 0.44 DIHEdral CG CD2 CE3 CZ3 ! flat ? (180 degrees = trans) 179.61 DIHEdral CE2 CD2 CE3 CZ3 ! flat ? (0 degrees = cis) 0.68 DIHEdral CD2 CE3 CZ3 CH2 ! flat ? (0 degrees = cis) -0.41 DIHEdral CE3 CZ3 CH2 BR2 ! flat ? (180 degrees = trans) 179.95 DIHEdral CE3 CZ3 CH2 CZ2 ! flat ? (0 degrees = cis) 0.15 DIHEdral CZ3 CH2 CZ2 CE2 ! flat ? (0 degrees = cis) -0.17 DIHEdral BR2 CH2 CZ2 CE2 ! flat ? (180 degrees = trans) 180.03 { Note: edit these IMPRopers if necessary } IMPRoper CA N C CB ! chirality or flatness improper 35.57 IMPRoper C CA O OXT ! chirality or flatness improper 0.01 IMPRoper CG CB CD1 CD2 ! chirality or flatness improper -0.16 IMPRoper CE2 NE1 CD2 CZ2 ! chirality or flatness improper 0.18 IMPRoper CD2 CG CE2 CE3 ! chirality or flatness improper 0.43 IMPRoper CH2 CZ3 BR2 CZ2 ! chirality or flatness improper 0.11 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N ACCEptor O C ACCEptor OXT C ! DONOr H?1 NE1 END { RESIdue BTR }