Remarks r01_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:35:05 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file r01_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 C_1 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_2 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_3 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_4 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_5 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_6 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 C_9 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_10 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_11 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (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 N_14 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_15 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_16 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_17 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_18 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_19 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_20 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_21 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_22 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_23 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_24 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS BR_2 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_26 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_27 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue R01 { 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 C1G TYPE C_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM O2 TYPE O_3 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4A TYPE C_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM C3A TYPE C_5 CHARge 0.0 END ! Nr of Hs = 1 ATOM C2A TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1A TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2B TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3B TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4B TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1C TYPE C_11 CHARge 0.0 END ! Nr of Hs = 2 ATOM C5B TYPE C_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6B TYPE C_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM N1D TYPE N_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1F TYPE C_15 CHARge 0.0 END ! Nr of Hs = 3 ATOM C1E TYPE C_16 CHARge 0.0 END ! Nr of Hs = 2 ATOM C2E TYPE C_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3E TYPE C_18 CHARge 0.0 END ! Nr of Hs = 2 ATOM C6A TYPE C_19 CHARge 0.0 END ! Nr of Hs = 1 ATOM C5A TYPE C_20 CHARge 0.0 END ! Nr of Hs = 1 ATOM C2G TYPE C_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3G TYPE C_22 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4G TYPE C_23 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1B TYPE C_24 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR27 TYPE BR_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C5G TYPE C_26 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6G TYPE C_27 CHARge 0.0 END ! Nr of Hs = 1 BOND C1G C1 BOND C1G C2G BOND C1G C6G BOND C1 O2 BOND C1 C4A BOND C4A C3A BOND C4A C5A BOND C3A C2A BOND C2A C1A BOND C1A C6A BOND C1A C1B BOND C2B C3B BOND C2B C1B BOND C3B C4B BOND C4B C1C BOND C4B C5B BOND C1C N1D BOND C5B C6B BOND C6B C1B BOND N1D C1F BOND N1D C1E BOND C1E C2E BOND C2E C3E BOND C6A C5A BOND C2G C3G BOND C3G C4G BOND C4G BR27 BOND C4G C5G BOND C5G C6G { Note: edit these DIHEdrals if necessary } DIHEdral C2G C1G C1 O2 ! flat ? (0 degrees = cis) -7.55 DIHEdral C2G C1G C1 C4A ! flat ? (180 degrees = trans) 172.37 DIHEdral C6G C1G C1 O2 ! flat ? (180 degrees = trans) 172.16 DIHEdral C6G C1G C1 C4A ! flat ? (0 degrees = cis) -7.92 DIHEdral C1 C1G C2G C3G ! flat ? (180 degrees = trans) 179.99 DIHEdral C6G C1G C2G C3G ! flat ? (0 degrees = cis) 0.28 DIHEdral C1 C1G C6G C5G ! flat ? (180 degrees = trans) 179.75 DIHEdral C2G C1G C6G C5G ! flat ? (0 degrees = cis) -0.54 DIHEdral C1 C4A C3A C2A ! flat ? (180 degrees = trans) 180.00 DIHEdral C5A C4A C3A C2A ! flat ? (0 degrees = cis) -0.09 DIHEdral C1 C4A C5A C6A ! flat ? (180 degrees = trans) 179.72 DIHEdral C3A C4A C5A C6A ! flat ? (0 degrees = cis) -0.19 DIHEdral C4A C3A C2A C1A ! flat ? (0 degrees = cis) 0.05 DIHEdral C3A C2A C1A C6A ! flat ? (0 degrees = cis) 0.28 DIHEdral C3A C2A C1A C1B ! flat ? (180 degrees = trans) 179.96 DIHEdral C2A C1A C6A C5A ! flat ? (0 degrees = cis) -0.57 DIHEdral C1B C1A C6A C5A ! flat ? (180 degrees = trans) 179.75 DIHEdral C1B C2B C3B C4B ! flat ? (0 degrees = cis) 0.05 DIHEdral C3B C2B C1B C1A ! flat ? (180 degrees = trans) 179.99 DIHEdral C3B C2B C1B C6B ! flat ? (0 degrees = cis) -0.06 DIHEdral C2B C3B C4B C1C ! flat ? (180 degrees = trans) 179.98 DIHEdral C2B C3B C4B C5B ! flat ? (0 degrees = cis) 0.23 ! DIHEdral C3B C4B C1C N1D ! flexible dihedral ??? 89.98 ! DIHEdral C5B C4B C1C N1D ! flexible dihedral ??? -90.27 DIHEdral C3B C4B C5B C6B ! flat ? (0 degrees = cis) -0.51 DIHEdral C1C C4B C5B C6B ! flat ? (180 degrees = trans) 179.74 ! DIHEdral C4B C1C N1D C1F ! flexible dihedral ??? 66.20 DIHEdral C4B C1C N1D C1E ! flat ? (180 degrees = trans) 180.01 DIHEdral C4B C5B C6B C1B ! flat ? (0 degrees = cis) 0.50 DIHEdral C5B C6B C1B C1A ! flat ? (180 degrees = trans) 179.74 DIHEdral C5B C6B C1B C2B ! flat ? (0 degrees = cis) -0.21 DIHEdral C1C N1D C1E C2E ! flat ? (180 degrees = trans) 180.00 ! DIHEdral C1F N1D C1E C2E ! flexible dihedral ??? -66.22 ! DIHEdral N1D C1E C2E C3E ! flexible dihedral ??? 120.04 DIHEdral C1A C6A C5A C4A ! flat ? (0 degrees = cis) 0.52 DIHEdral C1G C2G C3G C4G ! flat ? (0 degrees = cis) 0.00 DIHEdral C2G C3G C4G BR27 ! flat ? (180 degrees = trans) 180.08 DIHEdral C2G C3G C4G C5G ! flat ? (0 degrees = cis) -0.03 DIHEdral C3G C4G C5G C6G ! flat ? (0 degrees = cis) -0.23 DIHEdral BR27 C4G C5G C6G ! flat ? (180 degrees = trans) 179.66 DIHEdral C4G C5G C6G C1G ! flat ? (0 degrees = cis) 0.51 { Note: edit these IMPRopers if necessary } IMPRoper C1G C1 C2G C6G ! chirality or flatness improper -0.17 IMPRoper C1 C1G O2 C4A ! chirality or flatness improper -0.05 IMPRoper C4A C1 C3A C5A ! chirality or flatness improper 0.05 IMPRoper C1A C2A C6A C1B ! chirality or flatness improper -0.19 IMPRoper C4B C3B C1C C5B ! chirality or flatness improper 0.14 IMPRoper N1D C1C C1F C1E ! chirality or flatness improper -39.13 IMPRoper C4G C3G BR27 C5G ! chirality or flatness improper -0.06 IMPRoper C1B C1A C2B C6B ! chirality or flatness improper 0.03 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O2 C1 END { RESIdue R01 }