Remarks bwp_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 02:52:28 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file bwp_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 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_2 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_3 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_4 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 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 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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS N_21 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_22 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS BR_2 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_24 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_25 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_26 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_27 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_28 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS O_29 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue BWP { 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 = 2 ATOM N1 TYPE N_2 CHARge 0.0 END ! Nr of Hs = 1 ATOM C2 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM C3 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 0 ATOM N5 TYPE N_7 CHARge 0.0 END ! Nr of Hs = 1 ATOM C11 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM C10 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C9 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM C8 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 C17 TYPE C_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM C16 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM C13 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM C15 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 0 ATOM C18 TYPE C_17 CHARge 0.0 END ! Nr of Hs = 0 ATOM C19 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C20 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 1 ATOM O21 TYPE O_20 CHARge 0.0 END ! Nr of Hs = 0 ATOM N7 TYPE N_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM N14 TYPE N_22 CHARge 0.0 END ! Nr of Hs = 1 ATOM BR TYPE BR_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C23 TYPE C_24 CHARge 0.0 END ! Nr of Hs = 1 ATOM C24 TYPE C_25 CHARge 0.0 END ! Nr of Hs = 2 ATOM N25 TYPE N_26 CHARge 0.0 END ! Nr of Hs = 0 ATOM C26 TYPE C_27 CHARge 0.0 END ! Nr of Hs = 3 ATOM C27 TYPE C_28 CHARge 0.0 END ! Nr of Hs = 3 ATOM O28 TYPE O_29 CHARge 0.0 END ! Nr of Hs = 1 BOND C22 O21 BOND C22 C23 BOND N1 C2 BOND N1 C6 BOND C2 C3 BOND C6 N5 BOND C6 N14 BOND C4 C3 BOND C4 N5 BOND C4 N7 BOND C3 BR BOND C11 C10 BOND C11 C12 BOND C10 C9 BOND C9 C8 BOND C8 C13 BOND C8 N7 BOND C12 C13 BOND C17 C16 BOND C17 C18 BOND C16 C15 BOND C15 C20 BOND C15 N14 BOND C18 C19 BOND C18 O21 BOND C19 C20 BOND C23 C24 BOND C23 O28 BOND C24 N25 BOND N25 C26 BOND N25 C27 { Note: edit these DIHEdrals if necessary } DIHEdral C23 C22 O21 C18 ! flat ? (180 degrees = trans) 179.99 DIHEdral O21 C22 C23 C24 ! flat ? (180 degrees = trans) 179.97 ! DIHEdral O21 C22 C23 O28 ! flexible dihedral ??? 60.00 DIHEdral C6 N1 C2 C3 ! flat ? (0 degrees = cis) -0.06 DIHEdral C2 N1 C6 N5 ! flat ? (0 degrees = cis) 0.33 DIHEdral C2 N1 C6 N14 ! flat ? (180 degrees = trans) 179.99 DIHEdral N1 C2 C3 C4 ! flat ? (0 degrees = cis) 0.07 DIHEdral N1 C2 C3 BR ! flat ? (180 degrees = trans) 180.05 DIHEdral N1 C6 N5 C4 ! flat ? (0 degrees = cis) -0.62 DIHEdral N14 C6 N5 C4 ! flat ? (180 degrees = trans) 179.72 DIHEdral N1 C6 N14 C15 ! flat ? (0 degrees = cis) 5.16 DIHEdral N5 C6 N14 C15 ! flat ? (180 degrees = trans) 184.83 DIHEdral N5 C4 C3 C2 ! flat ? (0 degrees = cis) -0.35 DIHEdral N5 C4 C3 BR ! flat ? (180 degrees = trans) 179.68 DIHEdral N7 C4 C3 C2 ! flat ? (180 degrees = trans) 179.99 DIHEdral N7 C4 C3 BR ! flat ? (0 degrees = cis) 0.02 DIHEdral C3 C4 N5 C6 ! flat ? (0 degrees = cis) 0.62 DIHEdral N7 C4 N5 C6 ! flat ? (180 degrees = trans) 180.28 DIHEdral C3 C4 N7 C8 ! flat ? (180 degrees = trans) 174.37 DIHEdral N5 C4 N7 C8 ! flat ? (0 degrees = cis) -5.28 DIHEdral C12 C11 C10 C9 ! flat ? (0 degrees = cis) 0.07 DIHEdral C10 C11 C12 C13 ! flat ? (0 degrees = cis) -0.32 DIHEdral C11 C10 C9 C8 ! flat ? (0 degrees = cis) -0.10 DIHEdral C10 C9 C8 C13 ! flat ? (0 degrees = cis) 0.39 DIHEdral C10 C9 C8 N7 ! flat ? (180 degrees = trans) 180.04 DIHEdral C9 C8 C13 C12 ! flat ? (0 degrees = cis) -0.63 DIHEdral N7 C8 C13 C12 ! flat ? (180 degrees = trans) 179.71 DIHEdral C11 C12 C13 C8 ! flat ? (0 degrees = cis) 0.60 DIHEdral C18 C17 C16 C15 ! flat ? (0 degrees = cis) -0.14 DIHEdral C16 C17 C18 C19 ! flat ? (0 degrees = cis) 0.32 DIHEdral C16 C17 C18 O21 ! flat ? (180 degrees = trans) 180.04 DIHEdral C17 C16 C15 C20 ! flat ? (0 degrees = cis) 0.15 DIHEdral C17 C16 C15 N14 ! flat ? (180 degrees = trans) 180.04 DIHEdral C16 C15 C20 C19 ! flat ? (0 degrees = cis) -0.33 DIHEdral N14 C15 C20 C19 ! flat ? (180 degrees = trans) 179.78 DIHEdral C17 C18 C19 C20 ! flat ? (0 degrees = cis) -0.50 DIHEdral O21 C18 C19 C20 ! flat ? (180 degrees = trans) 179.78 DIHEdral C17 C18 O21 C22 ! flat ? (180 degrees = trans) 180.04 DIHEdral C19 C18 O21 C22 ! flat ? (0 degrees = cis) -0.24 DIHEdral C18 C19 C20 C15 ! flat ? (0 degrees = cis) 0.50 DIHEdral C22 C23 C24 N25 ! flat ? (180 degrees = trans) 180.04 ! DIHEdral O28 C23 C24 N25 ! flexible dihedral ??? -59.97 DIHEdral C23 C24 N25 C26 ! flat ? (180 degrees = trans) 180.04 ! DIHEdral C23 C24 N25 C27 ! flexible dihedral ??? -66.27 { Note: edit these IMPRopers if necessary } IMPRoper C6 N1 N5 N14 ! chirality or flatness improper -0.20 IMPRoper C4 C3 N5 N7 ! chirality or flatness improper 0.20 IMPRoper C3 C2 C4 BR ! chirality or flatness improper -0.02 IMPRoper C8 C9 C13 N7 ! chirality or flatness improper -0.20 IMPRoper C15 C16 C20 N14 ! chirality or flatness improper -0.06 IMPRoper C18 C17 C19 O21 ! chirality or flatness improper -0.16 IMPRoper C23 C22 C24 O28 ! chirality or flatness improper 34.36 IMPRoper N25 C24 C26 C27 ! chirality or flatness improper -39.16 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N1 ! DONOr H?1 N5 ACCEptor O21 C22 ! DONOr H?1 N7 ! DONOr H?1 N14 ACCEptor O28 C23 END { RESIdue BWP }