Remarks mgr_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 19:27:41 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file mgr_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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_3 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_4 13.01900 ! assuming C -> 12.01100 + 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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_11 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_12 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_13 13.01900 ! assuming C -> 12.01100 + 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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 C_21 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_22 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_23 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS N_24 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS N_25 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) autogenerate angles=true end RESIdue MGR { 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 = 0 ATOM C3 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4 TYPE C_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 = 1 ATOM C8 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM C9 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C10 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM C11 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM C12 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM C13 TYPE C_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 = 1 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 C22 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 3 ATOM C23 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 3 ATOM C24 TYPE C_22 CHARge 0.0 END ! Nr of Hs = 3 ATOM C25 TYPE C_23 CHARge 0.0 END ! Nr of Hs = 3 ATOM N2 TYPE N_24 CHARge 0.0 END ! Nr of Hs = 0 ATOM N3 TYPE N_25 CHARge 0.0 END ! Nr of Hs = 0 BOND C1 C2 BOND C1 C8 BOND C1 C14 BOND C2 C3 BOND C2 C7 BOND C3 C4 BOND C4 C5 BOND C5 C6 BOND C6 C7 BOND C8 C9 BOND C8 C13 BOND C9 C10 BOND C10 C11 BOND C11 C12 BOND C11 N2 BOND C12 C13 BOND C14 C15 BOND C14 C19 BOND C15 C16 BOND C16 C17 BOND C17 C18 BOND C17 N3 BOND C18 C19 BOND C22 N2 BOND C23 N2 BOND C24 N3 BOND C25 N3 { Note: edit these DIHEdrals if necessary } ! DIHEdral C8 C1 C2 C3 ! flexible dihedral ??? -114.97 ! DIHEdral C8 C1 C2 C7 ! flexible dihedral ??? 64.71 ! DIHEdral C14 C1 C2 C3 ! flexible dihedral ??? 65.05 ! DIHEdral C14 C1 C2 C7 ! flexible dihedral ??? -115.27 ! DIHEdral C2 C1 C8 C9 ! flexible dihedral ??? -64.99 ! DIHEdral C2 C1 C8 C13 ! flexible dihedral ??? 114.99 ! DIHEdral C14 C1 C8 C9 ! flexible dihedral ??? 114.99 ! DIHEdral C14 C1 C8 C13 ! flexible dihedral ??? -65.03 DIHEdral C2 C1 C14 C15 ! flat ? (0 degrees = cis) -0.02 DIHEdral C2 C1 C14 C19 ! flat ? (180 degrees = trans) 179.73 DIHEdral C8 C1 C14 C15 ! flat ? (180 degrees = trans) 180.00 DIHEdral C8 C1 C14 C19 ! flat ? (0 degrees = cis) -0.25 DIHEdral C1 C2 C3 C4 ! flat ? (180 degrees = trans) 180.02 DIHEdral C7 C2 C3 C4 ! flat ? (0 degrees = cis) 0.33 DIHEdral C1 C2 C7 C6 ! flat ? (180 degrees = trans) 179.70 DIHEdral C3 C2 C7 C6 ! flat ? (0 degrees = cis) -0.61 DIHEdral C2 C3 C4 C5 ! flat ? (0 degrees = cis) -0.05 DIHEdral C3 C4 C5 C6 ! flat ? (0 degrees = cis) 0.04 DIHEdral C4 C5 C6 C7 ! flat ? (0 degrees = cis) -0.33 DIHEdral C5 C6 C7 C2 ! flat ? (0 degrees = cis) 0.61 DIHEdral C1 C8 C9 C10 ! flat ? (180 degrees = trans) 179.97 DIHEdral C13 C8 C9 C10 ! flat ? (0 degrees = cis) 0.00 DIHEdral C1 C8 C13 C12 ! flat ? (180 degrees = trans) 179.74 DIHEdral C9 C8 C13 C12 ! flat ? (0 degrees = cis) -0.29 DIHEdral C8 C9 C10 C11 ! flat ? (0 degrees = cis) 0.03 DIHEdral C9 C10 C11 C12 ! flat ? (0 degrees = cis) 0.22 DIHEdral C9 C10 C11 N2 ! flat ? (180 degrees = trans) 179.97 DIHEdral C10 C11 C12 C13 ! flat ? (0 degrees = cis) -0.51 DIHEdral N2 C11 C12 C13 ! flat ? (180 degrees = trans) 179.74 DIHEdral C10 C11 N2 C22 ! flat ? (0 degrees = cis) -0.02 DIHEdral C10 C11 N2 C23 ! flat ? (180 degrees = trans) 179.99 DIHEdral C12 C11 N2 C22 ! flat ? (180 degrees = trans) 179.73 DIHEdral C12 C11 N2 C23 ! flat ? (0 degrees = cis) -0.25 DIHEdral C11 C12 C13 C8 ! flat ? (0 degrees = cis) 0.54 DIHEdral C1 C14 C15 C16 ! flat ? (180 degrees = trans) 180.01 DIHEdral C19 C14 C15 C16 ! flat ? (0 degrees = cis) 0.26 DIHEdral C1 C14 C19 C18 ! flat ? (180 degrees = trans) 179.75 DIHEdral C15 C14 C19 C18 ! flat ? (0 degrees = cis) -0.50 DIHEdral C14 C15 C16 C17 ! flat ? (0 degrees = cis) -0.03 DIHEdral C15 C16 C17 C18 ! flat ? (0 degrees = cis) 0.04 DIHEdral C15 C16 C17 N3 ! flat ? (180 degrees = trans) 179.95 DIHEdral C16 C17 C18 C19 ! flat ? (0 degrees = cis) -0.28 DIHEdral N3 C17 C18 C19 ! flat ? (180 degrees = trans) 179.81 DIHEdral C16 C17 N3 C24 ! flat ? (0 degrees = cis) -5.90 DIHEdral C16 C17 N3 C25 ! flat ? (180 degrees = trans) 174.00 DIHEdral C18 C17 N3 C24 ! flat ? (180 degrees = trans) 174.01 DIHEdral C18 C17 N3 C25 ! flat ? (0 degrees = cis) -6.08 DIHEdral C17 C18 C19 C14 ! flat ? (0 degrees = cis) 0.51 { Note: edit these IMPRopers if necessary } IMPRoper C1 C2 C8 C14 ! chirality or flatness improper 0.01 IMPRoper C2 C1 C3 C7 ! chirality or flatness improper -0.18 IMPRoper C8 C1 C9 C13 ! chirality or flatness improper -0.01 IMPRoper C11 C10 C12 N2 ! chirality or flatness improper -0.14 IMPRoper C14 C1 C15 C19 ! chirality or flatness improper -0.14 IMPRoper C17 C16 C18 N3 ! chirality or flatness improper -0.05 IMPRoper N2 C11 C22 C23 ! chirality or flatness improper 0.01 IMPRoper N3 C17 C24 C25 ! chirality or flatness improper -0.05 { Note: edit any DONOrs and ACCEptors if necessary } END { RESIdue MGR }