Remarks wai_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:22:45 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file wai_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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_4 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (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 N_10 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_11 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_12 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_13 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_14 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_15 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_16 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_17 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_18 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_19 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_20 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS CL_2 35.45300 ! assuming CL -> 35.45300 + 1.008 * 0 (Hs) MASS N_22 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_23 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_24 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_25 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_26 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_27 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_28 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_29 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_30 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue WAI { 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 = 0 ATOM N4 TYPE N_4 CHARge 0.0 END ! Nr of Hs = 1 ATOM C5 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C7 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C8 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM C9 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM N10 TYPE N_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM C11 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM N12 TYPE N_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM N13 TYPE N_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM C14 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 0 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 = 0 ATOM C17 TYPE C_17 CHARge 0.0 END ! Nr of Hs = 0 ATOM C18 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C19 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 1 ATOM C20 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 3 ATOM CL24 TYPE CL_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM N34 TYPE N_22 CHARge 0.0 END ! Nr of Hs = 0 ATOM C35 TYPE C_23 CHARge 0.0 END ! Nr of Hs = 2 ATOM C36 TYPE C_24 CHARge 0.0 END ! Nr of Hs = 2 ATOM N37 TYPE N_25 CHARge 0.0 END ! Nr of Hs = 0 ATOM C38 TYPE C_26 CHARge 0.0 END ! Nr of Hs = 2 ATOM C39 TYPE C_27 CHARge 0.0 END ! Nr of Hs = 2 ATOM C48 TYPE C_28 CHARge 0.0 END ! Nr of Hs = 2 ATOM C49 TYPE C_29 CHARge 0.0 END ! Nr of Hs = 2 ATOM N52 TYPE N_30 CHARge 0.0 END ! Nr of Hs = 1 BOND C1 C2 BOND C1 C6 BOND C1 C7 BOND C2 C3 BOND C3 N4 BOND C3 N34 BOND N4 C5 BOND C5 C6 BOND C7 C8 BOND C7 N12 BOND C8 C9 BOND C9 N10 BOND N10 C11 BOND C11 N12 BOND C11 N13 BOND N13 C14 BOND C14 C15 BOND C14 C19 BOND C15 C16 BOND C16 C17 BOND C16 CL24 BOND C17 C18 BOND C17 C20 BOND C18 C19 BOND N34 C35 BOND N34 C39 BOND C35 C36 BOND C36 N37 BOND N37 C38 BOND N37 C48 BOND C38 C39 BOND C48 C49 BOND C49 N52 { Note: edit these DIHEdrals if necessary } DIHEdral C6 C1 C2 C3 ! flat ? (0 degrees = cis) -0.44 DIHEdral C7 C1 C2 C3 ! flat ? (180 degrees = trans) 179.78 DIHEdral C2 C1 C6 C5 ! flat ? (0 degrees = cis) 0.20 DIHEdral C7 C1 C6 C5 ! flat ? (180 degrees = trans) 179.98 DIHEdral C1 C2 C3 N4 ! flat ? (0 degrees = cis) 0.47 DIHEdral C1 C2 C3 N34 ! flat ? (180 degrees = trans) 180.19 DIHEdral C2 C3 N4 C5 ! flat ? (0 degrees = cis) -0.24 DIHEdral N34 C3 N4 C5 ! flat ? (180 degrees = trans) 180.04 ! DIHEdral C2 C3 N34 C35 ! flexible dihedral ??? 66.27 DIHEdral C2 C3 N34 C39 ! flat ? (180 degrees = trans) 180.26 ! DIHEdral N4 C3 N34 C35 ! flexible dihedral ??? -114.00 DIHEdral N4 C3 N34 C39 ! flat ? (0 degrees = cis) -0.01 DIHEdral C3 N4 C5 C6 ! flat ? (0 degrees = cis) -0.02 DIHEdral N4 C5 C6 C1 ! flat ? (0 degrees = cis) 0.03 DIHEdral C1 C7 C8 C9 ! flat ? (180 degrees = trans) 180.02 DIHEdral N12 C7 C8 C9 ! flat ? (0 degrees = cis) -0.23 DIHEdral C1 C7 N12 C11 ! flat ? (180 degrees = trans) 180.20 DIHEdral C8 C7 N12 C11 ! flat ? (0 degrees = cis) 0.45 DIHEdral C7 C8 C9 N10 ! flat ? (0 degrees = cis) -0.01 DIHEdral C8 C9 N10 C11 ! flat ? (0 degrees = cis) 0.03 DIHEdral C9 N10 C11 N12 ! flat ? (0 degrees = cis) 0.20 DIHEdral C9 N10 C11 N13 ! flat ? (180 degrees = trans) 179.94 DIHEdral N10 C11 N12 C7 ! flat ? (0 degrees = cis) -0.45 DIHEdral N13 C11 N12 C7 ! flat ? (180 degrees = trans) 179.81 DIHEdral N10 C11 N13 C14 ! flat ? (0 degrees = cis) 5.56 DIHEdral N12 C11 N13 C14 ! flat ? (180 degrees = trans) 185.30 DIHEdral N13 C14 C15 C16 ! flat ? (180 degrees = trans) 179.70 DIHEdral C19 C14 C15 C16 ! flat ? (0 degrees = cis) -0.30 DIHEdral N13 C14 C19 C18 ! flat ? (180 degrees = trans) 180.08 DIHEdral C15 C14 C19 C18 ! flat ? (0 degrees = cis) 0.08 DIHEdral C14 C15 C16 C17 ! flat ? (0 degrees = cis) 0.53 DIHEdral C14 C15 C16 CL24 ! flat ? (180 degrees = trans) 180.02 DIHEdral C15 C16 C17 C18 ! flat ? (0 degrees = cis) -0.54 DIHEdral C15 C16 C17 C20 ! flat ? (180 degrees = trans) 179.74 DIHEdral CL24 C16 C17 C18 ! flat ? (180 degrees = trans) 179.97 DIHEdral CL24 C16 C17 C20 ! flat ? (0 degrees = cis) 0.24 DIHEdral C16 C17 C18 C19 ! flat ? (0 degrees = cis) 0.31 DIHEdral C20 C17 C18 C19 ! flat ? (180 degrees = trans) 180.04 DIHEdral C17 C18 C19 C14 ! flat ? (0 degrees = cis) -0.08 DIHEdral C3 N34 C35 C36 ! flat ? (180 degrees = trans) 175.06 ! DIHEdral C39 N34 C35 C36 ! flexible dihedral ??? 61.21 DIHEdral C3 N34 C39 C38 ! flat ? (180 degrees = trans) 184.94 ! DIHEdral C35 N34 C39 C38 ! flexible dihedral ??? -61.22 ! DIHEdral N34 C35 C36 N37 ! flexible dihedral ??? -62.97 ! DIHEdral C35 C36 N37 C38 ! flexible dihedral ??? 61.26 DIHEdral C35 C36 N37 C48 ! flat ? (180 degrees = trans) 175.11 ! DIHEdral C36 N37 C38 C39 ! flexible dihedral ??? -61.24 DIHEdral C48 N37 C38 C39 ! flat ? (180 degrees = trans) 184.93 ! DIHEdral C36 N37 C48 C49 ! flexible dihedral ??? 66.03 DIHEdral C38 N37 C48 C49 ! flat ? (180 degrees = trans) 179.98 ! DIHEdral N37 C38 C39 N34 ! flexible dihedral ??? 62.94 DIHEdral N37 C48 C49 N52 ! flat ? (180 degrees = trans) 180.03 { Note: edit these IMPRopers if necessary } IMPRoper C1 C2 C6 C7 ! chirality or flatness improper 0.13 IMPRoper C3 C2 N4 N34 ! chirality or flatness improper -0.16 IMPRoper C7 C1 C8 N12 ! chirality or flatness improper 0.15 IMPRoper C11 N10 N12 N13 ! chirality or flatness improper -0.15 IMPRoper C14 N13 C15 C19 ! chirality or flatness improper 0.00 IMPRoper C16 C15 C17 CL24 ! chirality or flatness improper -0.31 IMPRoper C17 C16 C18 C20 ! chirality or flatness improper 0.16 IMPRoper N34 C3 C35 C39 ! chirality or flatness improper -39.43 IMPRoper N37 C36 C38 C48 ! chirality or flatness improper -39.12 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N4 ! DONOr H?1 N10 ! DONOr H?1 N12 ! DONOr H?1 N13 ! DONOr H?1 N52 END { RESIdue WAI }