Remarks w37_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:11:00 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file w37_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 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_2 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_3 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_4 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_5 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_6 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_7 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_8 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_9 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_10 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS O_11 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_12 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_13 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_14 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_15 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_16 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS N_17 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_18 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_19 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_20 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_21 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_22 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_23 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_24 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_25 12.01100 ! assuming C -> 12.01100 + 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) MASS BR_2 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_29 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) autogenerate angles=true end RESIdue W37 { 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 C3A TYPE C_1 CHARge 0.0 END ! Nr of Hs = 2 ATOM C2A TYPE C_2 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1A TYPE C_3 CHARge 0.0 END ! Nr of Hs = 2 ATOM N1 TYPE N_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1B TYPE C_5 CHARge 0.0 END ! Nr of Hs = 2 ATOM C2B TYPE C_6 CHARge 0.0 END ! Nr of Hs = 2 ATOM C3B TYPE C_7 CHARge 0.0 END ! Nr of Hs = 2 ATOM C4B TYPE C_8 CHARge 0.0 END ! Nr of Hs = 2 ATOM C5B TYPE C_9 CHARge 0.0 END ! Nr of Hs = 2 ATOM C6B TYPE C_10 CHARge 0.0 END ! Nr of Hs = 2 ATOM O TYPE O_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM C3C TYPE C_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6C TYPE C_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4C TYPE C_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM C7C TYPE C_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM C8C TYPE C_16 CHARge 0.0 END ! Nr of Hs = 1 ATOM N2C TYPE N_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1C TYPE C_18 CHARge 0.0 END ! Nr of Hs = 0 ATOM C8P TYPE C_19 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4P TYPE C_20 CHARge 0.0 END ! Nr of Hs = 0 ATOM C5C TYPE C_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1D TYPE C_22 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2D TYPE C_23 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3D TYPE C_24 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4D TYPE C_25 CHARge 0.0 END ! Nr of Hs = 0 ATOM C5D TYPE C_26 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6D TYPE C_27 CHARge 0.0 END ! Nr of Hs = 1 ATOM BR29 TYPE BR_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1E TYPE C_29 CHARge 0.0 END ! Nr of Hs = 3 BOND C3A C2A BOND C2A C1A BOND C1A N1 BOND N1 C1B BOND N1 C1E BOND C1B C2B BOND C2B C3B BOND C3B C4B BOND C4B C5B BOND C5B C6B BOND C6B O BOND O C6C BOND C3C C4C BOND C3C N2C BOND C6C C7C BOND C6C C5C BOND C4C C4P BOND C7C C8C BOND C8C C8P BOND N2C C1C BOND C1C C8P BOND C1C C1D BOND C8P C4P BOND C4P C5C BOND C1D C2D BOND C1D C6D BOND C2D C3D BOND C3D C4D BOND C4D C5D BOND C4D BR29 BOND C5D C6D { Note: edit these DIHEdrals if necessary } ! DIHEdral C3A C2A C1A N1 ! flexible dihedral ??? 119.98 DIHEdral C2A C1A N1 C1B ! flat ? (180 degrees = trans) 179.97 ! DIHEdral C2A C1A N1 C1E ! flexible dihedral ??? 66.18 DIHEdral C1A N1 C1B C2B ! flat ? (180 degrees = trans) 179.97 ! DIHEdral C1E N1 C1B C2B ! flexible dihedral ??? -66.20 DIHEdral N1 C1B C2B C3B ! flat ? (180 degrees = trans) 179.99 DIHEdral C1B C2B C3B C4B ! flat ? (180 degrees = trans) 180.04 DIHEdral C2B C3B C4B C5B ! flat ? (180 degrees = trans) 180.04 DIHEdral C3B C4B C5B C6B ! flat ? (180 degrees = trans) 179.96 DIHEdral C4B C5B C6B O ! flat ? (180 degrees = trans) 179.97 DIHEdral C5B C6B O C6C ! flat ? (180 degrees = trans) 180.02 DIHEdral C6B O C6C C7C ! flat ? (0 degrees = cis) 0.01 DIHEdral C6B O C6C C5C ! flat ? (180 degrees = trans) 179.77 DIHEdral N2C C3C C4C C4P ! flat ? (0 degrees = cis) 0.07 DIHEdral C4C C3C N2C C1C ! flat ? (0 degrees = cis) -0.11 DIHEdral O C6C C7C C8C ! flat ? (180 degrees = trans) 180.01 DIHEdral C5C C6C C7C C8C ! flat ? (0 degrees = cis) 0.25 DIHEdral O C6C C5C C4P ! flat ? (180 degrees = trans) 179.77 DIHEdral C7C C6C C5C C4P ! flat ? (0 degrees = cis) -0.47 DIHEdral C3C C4C C4P C8P ! flat ? (0 degrees = cis) -0.01 DIHEdral C3C C4C C4P C5C ! flat ? (180 degrees = trans) 180.28 DIHEdral C6C C7C C8C C8P ! flat ? (0 degrees = cis) -0.01 DIHEdral C7C C8C C8P C1C ! flat ? (180 degrees = trans) 180.06 DIHEdral C7C C8C C8P C4P ! flat ? (0 degrees = cis) 0.00 DIHEdral C3C N2C C1C C8P ! flat ? (0 degrees = cis) 0.09 DIHEdral C3C N2C C1C C1D ! flat ? (180 degrees = trans) 180.06 DIHEdral N2C C1C C8P C8C ! flat ? (180 degrees = trans) 179.91 DIHEdral N2C C1C C8P C4P ! flat ? (0 degrees = cis) -0.03 DIHEdral C1D C1C C8P C8C ! flat ? (0 degrees = cis) -0.06 DIHEdral C1D C1C C8P C4P ! flat ? (180 degrees = trans) 180.00 DIHEdral C8C C8P C4P C4C ! flat ? (180 degrees = trans) 180.05 DIHEdral C8C C8P C4P C5C ! flat ? (0 degrees = cis) -0.23 DIHEdral C1C C8P C4P C4C ! flat ? (0 degrees = cis) -0.01 DIHEdral C1C C8P C4P C5C ! flat ? (180 degrees = trans) 179.71 DIHEdral C4C C4P C5C C6C ! flat ? (180 degrees = trans) 180.17 DIHEdral C8P C4P C5C C6C ! flat ? (0 degrees = cis) 0.46 DIHEdral C1C C1D C2D C3D ! flat ? (180 degrees = trans) 179.99 DIHEdral C6D C1D C2D C3D ! flat ? (0 degrees = cis) 0.27 DIHEdral C1C C1D C6D C5D ! flat ? (180 degrees = trans) 179.81 DIHEdral C2D C1D C6D C5D ! flat ? (0 degrees = cis) -0.47 DIHEdral C1D C2D C3D C4D ! flat ? (0 degrees = cis) -0.02 DIHEdral C2D C3D C4D C5D ! flat ? (0 degrees = cis) -0.04 DIHEdral C2D C3D C4D BR29 ! flat ? (180 degrees = trans) 179.99 DIHEdral C3D C4D C5D C6D ! flat ? (0 degrees = cis) -0.16 DIHEdral BR29 C4D C5D C6D ! flat ? (180 degrees = trans) 179.80 DIHEdral C4D C5D C6D C1D ! flat ? (0 degrees = cis) 0.42 { Note: edit these IMPRopers if necessary } IMPRoper N1 C1A C1B C1E ! chirality or flatness improper 39.11 IMPRoper C6C O C7C C5C ! chirality or flatness improper -0.14 IMPRoper C1C N2C C8P C1D ! chirality or flatness improper -0.02 IMPRoper C8P C8C C1C C4P ! chirality or flatness improper -0.03 IMPRoper C4P C4C C8P C5C ! chirality or flatness improper 0.16 IMPRoper C1D C1C C2D C6D ! chirality or flatness improper -0.16 IMPRoper C4D C3D C5D BR29 ! chirality or flatness improper 0.02 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O C6B ! DONOr H?1 N2C END { RESIdue W37 }