Remarks brg_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 01:55:13 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file brg_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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_3 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_4 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_5 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS N_6 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_7 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_8 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_9 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_10 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_11 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS BR_1 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) autogenerate angles=true end RESIdue BRG { 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 N9 TYPE N_1 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM N3 TYPE N_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C2 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM N2 TYPE N_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM N1 TYPE N_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM O6 TYPE O_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM C5 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM N7 TYPE N_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM C8 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR TYPE BR_1 CHARge 0.0 END ! Nr of Hs = 0 BOND N9 C4 BOND N9 C8 BOND C4 N3 BOND C4 C5 BOND N3 C2 BOND C2 N2 BOND C2 N1 BOND N1 C6 BOND C6 O6 BOND C6 C5 BOND C5 N7 BOND N7 C8 BOND C8 BR { Note: edit these DIHEdrals if necessary } DIHEdral C8 N9 C4 N3 ! flat ? (180 degrees = trans) 180.00 DIHEdral C8 N9 C4 C5 ! flat ? (0 degrees = cis) 0.00 DIHEdral C4 N9 C8 N7 ! flat ? (0 degrees = cis) 0.00 DIHEdral C4 N9 C8 BR ! flat ? (180 degrees = trans) 180.00 DIHEdral N9 C4 N3 C2 ! flat ? (180 degrees = trans) 180.00 DIHEdral C5 C4 N3 C2 ! flat ? (0 degrees = cis) 0.00 DIHEdral N9 C4 C5 C6 ! flat ? (180 degrees = trans) 180.00 DIHEdral N9 C4 C5 N7 ! flat ? (0 degrees = cis) 0.00 DIHEdral N3 C4 C5 C6 ! flat ? (0 degrees = cis) 0.00 DIHEdral N3 C4 C5 N7 ! flat ? (180 degrees = trans) 180.00 DIHEdral C4 N3 C2 N2 ! flat ? (180 degrees = trans) 180.00 DIHEdral C4 N3 C2 N1 ! flat ? (0 degrees = cis) 0.20 DIHEdral N3 C2 N1 C6 ! flat ? (0 degrees = cis) -0.40 DIHEdral N2 C2 N1 C6 ! flat ? (180 degrees = trans) 179.80 DIHEdral C2 N1 C6 O6 ! flat ? (180 degrees = trans) 180.25 DIHEdral C2 N1 C6 C5 ! flat ? (0 degrees = cis) 0.39 DIHEdral N1 C6 C5 C4 ! flat ? (0 degrees = cis) -0.19 DIHEdral N1 C6 C5 N7 ! flat ? (180 degrees = trans) 179.81 DIHEdral O6 C6 C5 C4 ! flat ? (180 degrees = trans) 179.95 DIHEdral O6 C6 C5 N7 ! flat ? (0 degrees = cis) -0.05 DIHEdral C4 C5 N7 C8 ! flat ? (0 degrees = cis) 0.00 DIHEdral C6 C5 N7 C8 ! flat ? (180 degrees = trans) 180.00 DIHEdral C5 N7 C8 N9 ! flat ? (0 degrees = cis) 0.00 DIHEdral C5 N7 C8 BR ! flat ? (180 degrees = trans) 180.00 { Note: edit these IMPRopers if necessary } IMPRoper C4 N9 N3 C5 ! chirality or flatness improper 0.00 IMPRoper C2 N3 N2 N1 ! chirality or flatness improper 0.11 IMPRoper C6 N1 O6 C5 ! chirality or flatness improper 0.08 IMPRoper C5 C4 C6 N7 ! chirality or flatness improper 0.00 IMPRoper C8 N9 N7 BR ! chirality or flatness improper 0.00 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N9 ! DONOr H?1 N3 ! DONOr H?1 N1 ACCEptor O6 C6 ! DONOr H?1 N7 END { RESIdue BRG }