Remarks u73_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 05:46:49 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file u73_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 O_1 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (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 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_6 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS S_7 32.06600 ! assuming S -> 32.06600 + 1.008 * 0 (Hs) MASS C_8 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_9 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_10 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_11 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_12 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue U73 { 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 O11 TYPE O_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM C10 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM N9 TYPE N_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM N4 TYPE N_5 CHARge 0.0 END ! Nr of Hs = 1 ATOM C5 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM S2 TYPE S_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM C6 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C8 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 3 ATOM C7 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 3 ATOM C12 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 2 ATOM C13 TYPE C_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM C14 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM C15 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM C16 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 1 ATOM N17 TYPE N_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C18 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 BOND O11 C10 BOND C10 N9 BOND C10 C12 BOND N9 C3 BOND C3 N4 BOND C3 S2 BOND N4 C5 BOND C5 C1 BOND S2 C1 BOND C1 C6 BOND C6 C8 BOND C6 C7 BOND C12 C13 BOND C13 C14 BOND C13 C18 BOND C14 C15 BOND C15 C16 BOND C16 N17 BOND N17 C18 { Note: edit these DIHEdrals if necessary } DIHEdral O11 C10 N9 C3 ! flat ? (0 degrees = cis) -0.04 DIHEdral C12 C10 N9 C3 ! flat ? (180 degrees = trans) 180.01 DIHEdral O11 C10 C12 C13 ! flat ? (0 degrees = cis) 0.01 DIHEdral N9 C10 C12 C13 ! flat ? (180 degrees = trans) 179.96 DIHEdral C10 N9 C3 N4 ! flat ? (180 degrees = trans) 180.05 DIHEdral C10 N9 C3 S2 ! flat ? (0 degrees = cis) 0.31 DIHEdral N9 C3 N4 C5 ! flat ? (180 degrees = trans) 179.99 DIHEdral S2 C3 N4 C5 ! flat ? (0 degrees = cis) -0.21 DIHEdral N9 C3 S2 C1 ! flat ? (180 degrees = trans) 180.11 DIHEdral N4 C3 S2 C1 ! flat ? (0 degrees = cis) 0.32 DIHEdral C3 N4 C5 C1 ! flat ? (0 degrees = cis) -0.05 DIHEdral N4 C5 C1 S2 ! flat ? (0 degrees = cis) 0.28 DIHEdral N4 C5 C1 C6 ! flat ? (180 degrees = trans) 179.99 DIHEdral C3 S2 C1 C5 ! flat ? (0 degrees = cis) -0.34 DIHEdral C3 S2 C1 C6 ! flat ? (180 degrees = trans) 179.94 ! DIHEdral C5 C1 C6 C8 ! flexible dihedral ??? 120.01 ! DIHEdral C5 C1 C6 C7 ! flexible dihedral ??? -119.96 ! DIHEdral S2 C1 C6 C8 ! flexible dihedral ??? -60.35 ! DIHEdral S2 C1 C6 C7 ! flexible dihedral ??? 59.68 ! DIHEdral C10 C12 C13 C14 ! flexible dihedral ??? 90.05 ! DIHEdral C10 C12 C13 C18 ! flexible dihedral ??? -90.35 DIHEdral C12 C13 C14 C15 ! flat ? (180 degrees = trans) 179.96 DIHEdral C18 C13 C14 C15 ! flat ? (0 degrees = cis) 0.35 DIHEdral C12 C13 C18 N17 ! flat ? (180 degrees = trans) 179.73 DIHEdral C14 C13 C18 N17 ! flat ? (0 degrees = cis) -0.67 DIHEdral C13 C14 C15 C16 ! flat ? (0 degrees = cis) -0.03 DIHEdral C14 C15 C16 N17 ! flat ? (0 degrees = cis) -0.01 DIHEdral C15 C16 N17 C18 ! flat ? (0 degrees = cis) -0.30 DIHEdral C16 N17 C18 C13 ! flat ? (0 degrees = cis) 0.65 { Note: edit these IMPRopers if necessary } IMPRoper C10 O11 N9 C12 ! chirality or flatness improper -0.03 IMPRoper C3 N9 N4 S2 ! chirality or flatness improper 0.15 IMPRoper C1 C5 S2 C6 ! chirality or flatness improper -0.14 IMPRoper C6 C1 C8 C7 ! chirality or flatness improper -35.35 IMPRoper C13 C12 C14 C18 ! chirality or flatness improper -0.23 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O11 C10 ! DONOr H?1 N9 ! DONOr H?1 N4 ! DONOr H?1 N17 END { RESIdue U73 }