Remarks mfp_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 19:13:28 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file mfp_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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 C_4 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_5 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_6 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_10 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_11 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_15 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_16 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_17 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_18 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS BR_1 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS N_20 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS N_21 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_22 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_23 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_24 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_25 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS O_26 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_27 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_28 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_29 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_30 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_31 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_32 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS O_33 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue MFP { 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 C22 TYPE C_1 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 1 ATOM C5 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM C11 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 0 ATOM C10 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 1 ATOM C9 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM C8 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM C12 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM C17 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 1 ATOM C16 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 C15 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 3 ATOM C20 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 0 ATOM N2 TYPE N_16 CHARge 0.0 END ! Nr of Hs = 1 ATOM N6 TYPE N_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM N7 TYPE N_18 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR TYPE BR_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM N18 TYPE N_20 CHARge 0.0 END ! Nr of Hs = 0 ATOM N19 TYPE N_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM C21 TYPE C_22 CHARge 0.0 END ! Nr of Hs = 1 ATOM C23 TYPE C_23 CHARge 0.0 END ! Nr of Hs = 0 ATOM C24 TYPE C_24 CHARge 0.0 END ! Nr of Hs = 1 ATOM C25 TYPE C_25 CHARge 0.0 END ! Nr of Hs = 1 ATOM O26 TYPE O_26 CHARge 0.0 END ! Nr of Hs = 0 ATOM C27 TYPE C_27 CHARge 0.0 END ! Nr of Hs = 2 ATOM C28 TYPE C_28 CHARge 0.0 END ! Nr of Hs = 1 ATOM C29 TYPE C_29 CHARge 0.0 END ! Nr of Hs = 2 ATOM N30 TYPE N_30 CHARge 0.0 END ! Nr of Hs = 0 ATOM C31 TYPE C_31 CHARge 0.0 END ! Nr of Hs = 3 ATOM C32 TYPE C_32 CHARge 0.0 END ! Nr of Hs = 3 ATOM O33 TYPE O_33 CHARge 0.0 END ! Nr of Hs = 1 BOND C22 C21 BOND C22 C23 BOND C1 N2 BOND C1 N6 BOND C5 C4 BOND C5 N6 BOND C5 N19 BOND C4 C3 BOND C3 N2 BOND C3 N7 BOND C11 C10 BOND C11 C12 BOND C11 C15 BOND C10 C9 BOND C9 C8 BOND C9 BR BOND C8 C13 BOND C8 N7 BOND C12 C13 BOND C17 C16 BOND C17 N18 BOND C16 N7 BOND C20 N19 BOND C20 C21 BOND C20 C25 BOND C23 C24 BOND C23 O26 BOND C24 C25 BOND O26 C27 BOND C27 C28 BOND C28 C29 BOND C28 O33 BOND C29 N30 BOND N30 C31 BOND N30 C32 { Note: edit these DIHEdrals if necessary } DIHEdral C23 C22 C21 C20 ! flat ? (0 degrees = cis) 0.03 DIHEdral C21 C22 C23 C24 ! flat ? (0 degrees = cis) 0.25 DIHEdral C21 C22 C23 O26 ! flat ? (180 degrees = trans) 179.95 DIHEdral N6 C1 N2 C3 ! flat ? (0 degrees = cis) -0.39 DIHEdral N2 C1 N6 C5 ! flat ? (0 degrees = cis) 0.69 DIHEdral N6 C5 C4 C3 ! flat ? (0 degrees = cis) 0.31 DIHEdral N19 C5 C4 C3 ! flat ? (180 degrees = trans) 179.93 DIHEdral C4 C5 N6 C1 ! flat ? (0 degrees = cis) -0.63 DIHEdral N19 C5 N6 C1 ! flat ? (180 degrees = trans) 179.74 DIHEdral C4 C5 N19 C20 ! flat ? (180 degrees = trans) 185.22 DIHEdral N6 C5 N19 C20 ! flat ? (0 degrees = cis) 4.84 DIHEdral C5 C4 C3 N2 ! flat ? (0 degrees = cis) -0.03 DIHEdral C5 C4 C3 N7 ! flat ? (180 degrees = trans) 179.98 DIHEdral C4 C3 N2 C1 ! flat ? (0 degrees = cis) 0.06 DIHEdral N7 C3 N2 C1 ! flat ? (180 degrees = trans) 180.06 DIHEdral C4 C3 N7 C8 ! flat ? (180 degrees = trans) 180.02 DIHEdral C4 C3 N7 C16 ! flat ? (0 degrees = cis) 0.00 DIHEdral N2 C3 N7 C8 ! flat ? (0 degrees = cis) 0.02 DIHEdral N2 C3 N7 C16 ! flat ? (180 degrees = trans) 180.01 DIHEdral C12 C11 C10 C9 ! flat ? (0 degrees = cis) -0.20 DIHEdral C15 C11 C10 C9 ! flat ? (180 degrees = trans) 179.68 DIHEdral C10 C11 C12 C13 ! flat ? (0 degrees = cis) -0.07 DIHEdral C15 C11 C12 C13 ! flat ? (180 degrees = trans) 180.05 DIHEdral C11 C10 C9 C8 ! flat ? (0 degrees = cis) 0.53 DIHEdral C11 C10 C9 BR ! flat ? (180 degrees = trans) 179.91 DIHEdral C10 C9 C8 C13 ! flat ? (0 degrees = cis) -0.60 DIHEdral C10 C9 C8 N7 ! flat ? (180 degrees = trans) 179.68 DIHEdral BR C9 C8 C13 ! flat ? (180 degrees = trans) 180.02 DIHEdral BR C9 C8 N7 ! flat ? (0 degrees = cis) 0.30 DIHEdral C9 C8 C13 C12 ! flat ? (0 degrees = cis) 0.33 DIHEdral N7 C8 C13 C12 ! flat ? (180 degrees = trans) 180.05 ! DIHEdral C9 C8 N7 C3 ! flexible dihedral ??? -90.29 ! DIHEdral C9 C8 N7 C16 ! flexible dihedral ??? 89.72 ! DIHEdral C13 C8 N7 C3 ! flexible dihedral ??? 89.99 ! DIHEdral C13 C8 N7 C16 ! flexible dihedral ??? -89.99 DIHEdral C11 C12 C13 C8 ! flat ? (0 degrees = cis) 0.00 ! DIHEdral C17 C16 N7 C3 ! flexible dihedral ??? 60.00 ! DIHEdral C17 C16 N7 C8 ! flexible dihedral ??? -120.02 DIHEdral N19 C20 C21 C22 ! flat ? (180 degrees = trans) 179.98 DIHEdral C25 C20 C21 C22 ! flat ? (0 degrees = cis) -0.04 DIHEdral N19 C20 C25 C24 ! flat ? (180 degrees = trans) 179.76 DIHEdral C21 C20 C25 C24 ! flat ? (0 degrees = cis) -0.22 DIHEdral C22 C23 C24 C25 ! flat ? (0 degrees = cis) -0.52 DIHEdral O26 C23 C24 C25 ! flat ? (180 degrees = trans) 179.79 DIHEdral C22 C23 O26 C27 ! flat ? (180 degrees = trans) 179.98 DIHEdral C24 C23 O26 C27 ! flat ? (0 degrees = cis) -0.32 DIHEdral C23 C24 C25 C20 ! flat ? (0 degrees = cis) 0.50 DIHEdral C23 O26 C27 C28 ! flat ? (180 degrees = trans) 180.02 DIHEdral O26 C27 C28 C29 ! flat ? (180 degrees = trans) 180.03 ! DIHEdral O26 C27 C28 O33 ! flexible dihedral ??? -60.01 DIHEdral C27 C28 C29 N30 ! flat ? (180 degrees = trans) 181.17 ! DIHEdral O33 C28 C29 N30 ! flexible dihedral ??? 61.16 DIHEdral C28 C29 N30 C32 ! flat ? (180 degrees = trans) 189.63 { Note: edit these IMPRopers if necessary } IMPRoper C5 C4 N6 N19 ! chirality or flatness improper -0.22 IMPRoper C3 C4 N2 N7 ! chirality or flatness improper 0.00 IMPRoper C11 C10 C12 C15 ! chirality or flatness improper -0.07 IMPRoper C9 C10 C8 BR ! chirality or flatness improper -0.39 IMPRoper C8 C9 C13 N7 ! chirality or flatness improper 0.16 IMPRoper C20 N19 C21 C25 ! chirality or flatness improper 0.01 IMPRoper N7 C3 C8 C16 ! chirality or flatness improper -0.01 IMPRoper C23 C22 C24 O26 ! chirality or flatness improper -0.17 IMPRoper C28 C27 C29 O33 ! chirality or flatness improper -34.34 IMPRoper N30 C29 C31 C32 ! chirality or flatness improper -39.14 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N2 ! DONOr H?1 N6 ! DONOr H?1 N19 ACCEptor O26 C23 ACCEptor O33 C28 END { RESIdue MFP }