Remarks asv_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 20:47:07 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file asv_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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_3 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_4 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_5 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_6 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_7 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_8 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 O_11 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_12 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS S_13 33.07400 ! assuming S -> 32.06600 + 1.008 * 1 (Hs) MASS O_14 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS O_15 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS O_16 17.00700 ! assuming O -> 15.99900 + 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) 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 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS O_22 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS O_23 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue ASV { 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 C1 TYPE C_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 2 ATOM C4 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 2 ATOM C7 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 2 ATOM C10 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 0 ATOM N11 TYPE N_7 CHARge 0.0 END ! Nr of Hs = 1 ATOM C12 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM C13 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM N14 TYPE N_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM O15 TYPE O_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM C16 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 2 ATOM S17 TYPE S_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM O18 TYPE O_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM O19 TYPE O_15 CHARge 0.0 END ! Nr of Hs = 0 ATOM O20 TYPE O_16 CHARge 0.0 END ! Nr of Hs = 1 ATOM N29 TYPE N_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C30 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C31 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 0 ATOM C32 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 1 ATOM C33 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 2 ATOM O42 TYPE O_22 CHARge 0.0 END ! Nr of Hs = 0 ATOM O43 TYPE O_23 CHARge 0.0 END ! Nr of Hs = 1 BOND C1 C2 BOND C1 O19 BOND C1 O20 BOND C2 C3 BOND C2 N14 BOND C3 C4 BOND C4 C7 BOND C7 C10 BOND C10 N11 BOND C10 O15 BOND N11 C12 BOND C12 C13 BOND C12 C16 BOND C13 O18 BOND C13 N29 BOND C16 S17 BOND N29 C30 BOND C30 C31 BOND C30 C32 BOND C31 O42 BOND C31 O43 BOND C32 C33 { Note: edit these DIHEdrals if necessary } ! DIHEdral O19 C1 C2 C3 ! flexible dihedral ??? 90.08 ! DIHEdral O20 C1 C2 C3 ! flexible dihedral ??? -89.97 DIHEdral C1 C2 C3 C4 ! flat ? (180 degrees = trans) 180.01 ! DIHEdral N14 C2 C3 C4 ! flexible dihedral ??? -59.94 DIHEdral C2 C3 C4 C7 ! flat ? (180 degrees = trans) 180.00 DIHEdral C3 C4 C7 C10 ! flat ? (180 degrees = trans) 179.92 DIHEdral C4 C7 C10 N11 ! flat ? (180 degrees = trans) 179.98 DIHEdral C4 C7 C10 O15 ! flat ? (0 degrees = cis) 0.00 DIHEdral C7 C10 N11 C12 ! flat ? (180 degrees = trans) 180.08 DIHEdral O15 C10 N11 C12 ! flat ? (0 degrees = cis) 0.05 ! DIHEdral C10 N11 C12 C16 ! flexible dihedral ??? 89.90 DIHEdral N11 C12 C13 O18 ! flat ? (0 degrees = cis) -0.08 DIHEdral N11 C12 C13 N29 ! flat ? (180 degrees = trans) 179.96 ! DIHEdral C16 C12 C13 O18 ! flexible dihedral ??? 120.03 ! DIHEdral C16 C12 C13 N29 ! flexible dihedral ??? -59.93 ! DIHEdral N11 C12 C16 S17 ! flexible dihedral ??? -59.90 DIHEdral C13 C12 C16 S17 ! flat ? (180 degrees = trans) 179.99 DIHEdral C12 C13 N29 C30 ! flat ? (180 degrees = trans) 180.01 DIHEdral O18 C13 N29 C30 ! flat ? (0 degrees = cis) 0.05 ! DIHEdral C13 N29 C30 C31 ! flexible dihedral ??? 89.94 ! DIHEdral C32 C30 C31 O42 ! flexible dihedral ??? 89.96 ! DIHEdral C32 C30 C31 O43 ! flexible dihedral ??? -89.94 ! DIHEdral N29 C30 C32 C33 ! flexible dihedral ??? 119.92 ! DIHEdral C31 C30 C32 C33 ! flexible dihedral ??? -120.05 { Note: edit these IMPRopers if necessary } IMPRoper C1 C2 O19 O20 ! chirality or flatness improper -0.03 IMPRoper C2 C1 C3 N14 ! chirality or flatness improper 34.77 IMPRoper C10 C7 N11 O15 ! chirality or flatness improper 0.01 IMPRoper C12 N11 C13 C16 ! chirality or flatness improper 35.61 IMPRoper C13 C12 O18 N29 ! chirality or flatness improper 0.02 IMPRoper C30 N29 C31 C32 ! chirality or flatness improper -35.45 IMPRoper C31 C30 O42 O43 ! chirality or flatness improper 0.06 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N11 ! DONOr H?1 N14 ACCEptor O15 C10 ACCEptor O18 C13 ACCEptor O19 C1 ACCEptor O20 C1 ! DONOr H?1 N29 ACCEptor O42 C31 ACCEptor O43 C31 END { RESIdue ASV }