Remarks 442_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 08:09:51 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file 442_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 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS C_2 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS O_3 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS C_4 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_5 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 BR_9 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_10 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_11 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS BR_1 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS O_13 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (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 O_20 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS C_21 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS O_22 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS N_23 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_24 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_25 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_26 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_27 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_28 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_29 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_30 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_31 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue 442 { 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 O3 TYPE O_1 CHARge 0.0 END ! Nr of Hs = 1 ATOM C8 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 1 ATOM O2 TYPE O_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C7 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 2 ATOM C5 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM C6 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR2 TYPE BR_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM C1 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR1 TYPE BR_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM O4 TYPE O_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM C11 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM C12 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM C13 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 0 ATOM C14 TYPE C_17 CHARge 0.0 END ! Nr of Hs = 0 ATOM C15 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C16 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 1 ATOM O TYPE O_20 CHARge 0.0 END ! Nr of Hs = 1 ATOM C17 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM O1 TYPE O_22 CHARge 0.0 END ! Nr of Hs = 1 ATOM N28 TYPE N_23 CHARge 0.0 END ! Nr of Hs = 1 ATOM C29 TYPE C_24 CHARge 0.0 END ! Nr of Hs = 2 ATOM C30 TYPE C_25 CHARge 0.0 END ! Nr of Hs = 2 ATOM C31 TYPE C_26 CHARge 0.0 END ! Nr of Hs = 0 ATOM C36 TYPE C_27 CHARge 0.0 END ! Nr of Hs = 1 ATOM C35 TYPE C_28 CHARge 0.0 END ! Nr of Hs = 1 ATOM C32 TYPE C_29 CHARge 0.0 END ! Nr of Hs = 1 ATOM C33 TYPE C_30 CHARge 0.0 END ! Nr of Hs = 1 ATOM C34 TYPE C_31 CHARge 0.0 END ! Nr of Hs = 1 BOND O3 C8 BOND C8 O2 BOND C8 C7 BOND C7 C5 BOND C5 C6 BOND C5 C4 BOND C6 C1 BOND C4 C3 BOND C3 BR2 BOND C3 C2 BOND C2 C1 BOND C2 O4 BOND C1 BR1 BOND O4 C11 BOND C11 C12 BOND C11 C16 BOND C12 C13 BOND C13 C14 BOND C13 C17 BOND C14 C15 BOND C14 O BOND C15 C16 BOND C17 O1 BOND C17 N28 BOND N28 C29 BOND C29 C30 BOND C30 C31 BOND C31 C36 BOND C31 C32 BOND C36 C35 BOND C35 C34 BOND C32 C33 BOND C33 C34 { Note: edit these DIHEdrals if necessary } DIHEdral O3 C8 C7 C5 ! flat ? (180 degrees = trans) 179.95 ! DIHEdral O2 C8 C7 C5 ! flexible dihedral ??? -59.97 ! DIHEdral C8 C7 C5 C6 ! flexible dihedral ??? -90.35 ! DIHEdral C8 C7 C5 C4 ! flexible dihedral ??? 89.99 DIHEdral C7 C5 C6 C1 ! flat ? (180 degrees = trans) 179.74 DIHEdral C4 C5 C6 C1 ! flat ? (0 degrees = cis) -0.59 DIHEdral C7 C5 C4 C3 ! flat ? (180 degrees = trans) 179.98 DIHEdral C6 C5 C4 C3 ! flat ? (0 degrees = cis) 0.31 DIHEdral C5 C6 C1 C2 ! flat ? (0 degrees = cis) 0.56 DIHEdral C5 C6 C1 BR1 ! flat ? (180 degrees = trans) 180.33 DIHEdral C5 C4 C3 BR2 ! flat ? (180 degrees = trans) 180.01 DIHEdral C5 C4 C3 C2 ! flat ? (0 degrees = cis) 0.00 DIHEdral C4 C3 C2 C1 ! flat ? (0 degrees = cis) -0.02 DIHEdral C4 C3 C2 O4 ! flat ? (180 degrees = trans) 179.99 DIHEdral BR2 C3 C2 C1 ! flat ? (180 degrees = trans) 179.97 DIHEdral BR2 C3 C2 O4 ! flat ? (0 degrees = cis) -0.02 DIHEdral C3 C2 C1 C6 ! flat ? (0 degrees = cis) -0.26 DIHEdral C3 C2 C1 BR1 ! flat ? (180 degrees = trans) 179.98 DIHEdral O4 C2 C1 C6 ! flat ? (180 degrees = trans) 179.73 DIHEdral O4 C2 C1 BR1 ! flat ? (0 degrees = cis) -0.03 ! DIHEdral C3 C2 O4 C11 ! flexible dihedral ??? 90.02 ! DIHEdral C1 C2 O4 C11 ! flexible dihedral ??? -89.97 DIHEdral C2 O4 C11 C12 ! flat ? (180 degrees = trans) 179.68 DIHEdral C2 O4 C11 C16 ! flat ? (0 degrees = cis) -0.03 DIHEdral O4 C11 C12 C13 ! flat ? (180 degrees = trans) 179.75 DIHEdral C16 C11 C12 C13 ! flat ? (0 degrees = cis) -0.55 DIHEdral O4 C11 C16 C15 ! flat ? (180 degrees = trans) 179.99 DIHEdral C12 C11 C16 C15 ! flat ? (0 degrees = cis) 0.29 DIHEdral C11 C12 C13 C14 ! flat ? (0 degrees = cis) 0.52 DIHEdral C11 C12 C13 C17 ! flat ? (180 degrees = trans) 180.24 DIHEdral C12 C13 C14 C15 ! flat ? (0 degrees = cis) -0.23 DIHEdral C12 C13 C14 O ! flat ? (180 degrees = trans) 179.72 DIHEdral C17 C13 C14 C15 ! flat ? (180 degrees = trans) 180.05 DIHEdral C17 C13 C14 O ! flat ? (0 degrees = cis) 0.00 ! DIHEdral C12 C13 C17 O1 ! flexible dihedral ??? -89.72 ! DIHEdral C14 C13 C17 O1 ! flexible dihedral ??? 89.99 DIHEdral C13 C14 C15 C16 ! flat ? (0 degrees = cis) -0.03 DIHEdral O C14 C15 C16 ! flat ? (180 degrees = trans) 180.02 DIHEdral C14 C15 C16 C11 ! flat ? (0 degrees = cis) 0.00 ! DIHEdral O1 C17 N28 C29 ! flexible dihedral ??? -89.95 DIHEdral C17 N28 C29 C30 ! flat ? (180 degrees = trans) 179.95 DIHEdral N28 C29 C30 C31 ! flat ? (180 degrees = trans) 179.98 ! DIHEdral C29 C30 C31 C36 ! flexible dihedral ??? -90.23 ! DIHEdral C29 C30 C31 C32 ! flexible dihedral ??? 90.05 DIHEdral C30 C31 C36 C35 ! flat ? (180 degrees = trans) 179.82 DIHEdral C32 C31 C36 C35 ! flat ? (0 degrees = cis) -0.46 DIHEdral C30 C31 C32 C33 ! flat ? (180 degrees = trans) 180.03 DIHEdral C36 C31 C32 C33 ! flat ? (0 degrees = cis) 0.32 DIHEdral C31 C36 C35 C34 ! flat ? (0 degrees = cis) 0.36 DIHEdral C36 C35 C34 C33 ! flat ? (0 degrees = cis) -0.11 DIHEdral C31 C32 C33 C34 ! flat ? (0 degrees = cis) -0.06 DIHEdral C32 C33 C34 C35 ! flat ? (0 degrees = cis) -0.04 { Note: edit these IMPRopers if necessary } IMPRoper C8 O3 O2 C7 ! chirality or flatness improper -36.11 IMPRoper C5 C7 C6 C4 ! chirality or flatness improper 0.19 IMPRoper C3 C4 BR2 C2 ! chirality or flatness improper -0.01 IMPRoper C2 C3 C1 O4 ! chirality or flatness improper 0.01 IMPRoper C1 C6 C2 BR1 ! chirality or flatness improper -0.15 IMPRoper C11 O4 C12 C16 ! chirality or flatness improper 0.17 IMPRoper C13 C12 C14 C17 ! chirality or flatness improper -0.17 IMPRoper C14 C13 C15 O ! chirality or flatness improper -0.03 IMPRoper C17 C13 O1 N28 ! chirality or flatness improper -35.27 IMPRoper C31 C30 C36 C32 ! chirality or flatness improper 0.16 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O3 C8 ACCEptor O2 C8 ACCEptor O4 C2 ACCEptor O C14 ACCEptor O1 C17 ! DONOr H?1 N28 END { RESIdue 442 }