Remarks r17_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:41:39 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file r17_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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_7 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_8 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS O_9 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_10 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_11 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_12 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_13 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_14 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_15 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_16 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_17 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_18 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_19 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 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 BR_2 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_26 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) autogenerate angles=true end RESIdue R17 { 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 = 1 ATOM C3B TYPE C_7 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4B TYPE C_8 CHARge 0.0 END ! Nr of Hs = 2 ATOM O5B TYPE O_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM C6C TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM C7C TYPE C_11 CHARge 0.0 END ! Nr of Hs = 1 ATOM C7P TYPE C_12 CHARge 0.0 END ! Nr of Hs = 0 ATOM O1C TYPE O_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2C TYPE C_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3C TYPE C_15 CHARge 0.0 END ! Nr of Hs = 0 ATOM C3P TYPE C_16 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4C TYPE C_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C5C TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1D TYPE C_19 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2D TYPE C_20 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3D TYPE C_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4D TYPE C_22 CHARge 0.0 END ! Nr of Hs = 0 ATOM C5D TYPE C_23 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6D TYPE C_24 CHARge 0.0 END ! Nr of Hs = 1 ATOM BR25 TYPE BR_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1E TYPE C_26 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 O5B BOND O5B C6C BOND C6C C7C BOND C6C C5C BOND C7C C7P BOND C7P O1C BOND C7P C3P BOND O1C C2C BOND C2C C3C BOND C3C C3P BOND C3C C1D BOND C3P C4C BOND C4C C5C BOND C1D C2D BOND C1D C6D BOND C2D C3D BOND C3D C4D BOND C4D C5D BOND C4D BR25 BOND C5D C6D { Note: edit these DIHEdrals if necessary } ! DIHEdral C3A C2A C1A N1 ! flexible dihedral ??? 120.00 DIHEdral C2A C1A N1 C1B ! flat ? (180 degrees = trans) 180.02 ! DIHEdral C2A C1A N1 C1E ! flexible dihedral ??? -66.21 DIHEdral C1A N1 C1B C2B ! flat ? (180 degrees = trans) 180.00 ! DIHEdral C1E N1 C1B C2B ! flexible dihedral ??? 66.24 ! DIHEdral N1 C1B C2B C3B ! flexible dihedral ??? 119.95 DIHEdral C1B C2B C3B C4B ! flat ? (180 degrees = trans) 179.97 ! DIHEdral C2B C3B C4B O5B ! flexible dihedral ??? 120.08 DIHEdral C3B C4B O5B C6C ! flat ? (180 degrees = trans) 180.01 DIHEdral C4B O5B C6C C7C ! flat ? (180 degrees = trans) 179.78 DIHEdral C4B O5B C6C C5C ! flat ? (0 degrees = cis) -0.06 DIHEdral O5B C6C C7C C7P ! flat ? (180 degrees = trans) 179.75 DIHEdral C5C C6C C7C C7P ! flat ? (0 degrees = cis) -0.41 DIHEdral O5B C6C C5C C4C ! flat ? (180 degrees = trans) 180.00 DIHEdral C7C C6C C5C C4C ! flat ? (0 degrees = cis) 0.16 DIHEdral C6C C7C C7P O1C ! flat ? (180 degrees = trans) 180.16 DIHEdral C6C C7C C7P C3P ! flat ? (0 degrees = cis) 0.39 DIHEdral C7C C7P O1C C2C ! flat ? (180 degrees = trans) 180.26 DIHEdral C3P C7P O1C C2C ! flat ? (0 degrees = cis) 0.05 DIHEdral C7C C7P C3P C3C ! flat ? (180 degrees = trans) 179.78 DIHEdral C7C C7P C3P C4C ! flat ? (0 degrees = cis) -0.13 DIHEdral O1C C7P C3P C3C ! flat ? (0 degrees = cis) -0.04 DIHEdral O1C C7P C3P C4C ! flat ? (180 degrees = trans) 180.05 DIHEdral C7P O1C C2C C3C ! flat ? (0 degrees = cis) -0.03 DIHEdral O1C C2C C3C C3P ! flat ? (0 degrees = cis) 0.00 DIHEdral O1C C2C C3C C1D ! flat ? (180 degrees = trans) 180.01 DIHEdral C2C C3C C3P C7P ! flat ? (0 degrees = cis) 0.02 DIHEdral C2C C3C C3P C4C ! flat ? (180 degrees = trans) 179.91 DIHEdral C1D C3C C3P C7P ! flat ? (180 degrees = trans) 180.02 DIHEdral C1D C3C C3P C4C ! flat ? (0 degrees = cis) -0.09 ! DIHEdral C2C C3C C1D C2D ! flexible dihedral ??? 60.03 ! DIHEdral C2C C3C C1D C6D ! flexible dihedral ??? -120.31 ! DIHEdral C3P C3C C1D C2D ! flexible dihedral ??? -119.97 ! DIHEdral C3P C3C C1D C6D ! flexible dihedral ??? 59.69 DIHEdral C7P C3P C4C C5C ! flat ? (0 degrees = cis) -0.12 DIHEdral C3C C3P C4C C5C ! flat ? (180 degrees = trans) 180.01 DIHEdral C3P C4C C5C C6C ! flat ? (0 degrees = cis) 0.10 DIHEdral C3C C1D C2D C3D ! flat ? (180 degrees = trans) 179.95 DIHEdral C6D C1D C2D C3D ! flat ? (0 degrees = cis) 0.29 DIHEdral C3C C1D C6D C5D ! flat ? (180 degrees = trans) 179.80 DIHEdral C2D C1D C6D C5D ! flat ? (0 degrees = cis) -0.54 DIHEdral C1D C2D C3D C4D ! flat ? (0 degrees = cis) -0.03 DIHEdral C2D C3D C4D C5D ! flat ? (0 degrees = cis) 0.04 DIHEdral C2D C3D C4D BR25 ! flat ? (180 degrees = trans) 179.94 DIHEdral C3D C4D C5D C6D ! flat ? (0 degrees = cis) -0.30 DIHEdral BR25 C4D C5D C6D ! flat ? (180 degrees = trans) 179.80 DIHEdral C4D C5D C6D C1D ! flat ? (0 degrees = cis) 0.55 { Note: edit these IMPRopers if necessary } IMPRoper N1 C1A C1B C1E ! chirality or flatness improper -39.12 IMPRoper C6C O5B C7C C5C ! chirality or flatness improper 0.09 IMPRoper C7P C7C O1C C3P ! chirality or flatness improper 0.15 IMPRoper C3C C2C C3P C1D ! chirality or flatness improper 0.00 IMPRoper C3P C7P C3C C4C ! chirality or flatness improper 0.05 IMPRoper C1D C3C C2D C6D ! chirality or flatness improper -0.20 IMPRoper C4D C3D C5D BR25 ! chirality or flatness improper -0.06 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O5B C4B ACCEptor O1C C7P END { RESIdue R17 }