Remarks fg1_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 21:25:07 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file fg1_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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_3 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_4 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_5 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS N_6 15.01500 ! assuming N -> 14.00700 + 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 C_10 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_14 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_15 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_16 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_17 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_18 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS N_19 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_20 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_21 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_22 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_23 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_24 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_25 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 BR_2 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_29 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS O_30 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue FG1 { 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 O30 TYPE O_1 CHARge 0.0 END ! Nr of Hs = 1 ATOM C27 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM O28 TYPE O_3 CHARge 0.0 END ! Nr of Hs = 0 ATOM C26 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM O29 TYPE O_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM N25 TYPE N_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C22 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C23 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM C24 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C19 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM C20 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 1 ATOM C21 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM C18 TYPE C_13 CHARge 0.0 END ! Nr of Hs = 2 ATOM C17 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 2 ATOM N16 TYPE N_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM C12 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 0 ATOM O13 TYPE O_17 CHARge 0.0 END ! Nr of Hs = 0 ATOM C11 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM N10 TYPE N_19 CHARge 0.0 END ! Nr of Hs = 1 ATOM C8 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 0 ATOM O9 TYPE O_21 CHARge 0.0 END ! Nr of Hs = 0 ATOM C7 TYPE C_22 CHARge 0.0 END ! Nr of Hs = 2 ATOM C6 TYPE C_23 CHARge 0.0 END ! Nr of Hs = 2 ATOM N5 TYPE N_24 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3 TYPE C_25 CHARge 0.0 END ! Nr of Hs = 0 ATOM O4 TYPE O_26 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2 TYPE C_27 CHARge 0.0 END ! Nr of Hs = 2 ATOM BR1 TYPE BR_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C14 TYPE C_29 CHARge 0.0 END ! Nr of Hs = 2 ATOM O15 TYPE O_30 CHARge 0.0 END ! Nr of Hs = 1 BOND O30 C27 BOND C27 O28 BOND C27 C26 BOND C26 O29 BOND C26 N25 BOND N25 C22 BOND C22 C23 BOND C22 C21 BOND C23 C24 BOND C24 C19 BOND C19 C20 BOND C19 C18 BOND C20 C21 BOND C18 C17 BOND C17 N16 BOND N16 C12 BOND C12 O13 BOND C12 C11 BOND C11 N10 BOND C11 C14 BOND N10 C8 BOND C8 O9 BOND C8 C7 BOND C7 C6 BOND C6 N5 BOND N5 C3 BOND C3 O4 BOND C3 C2 BOND C2 BR1 BOND C14 O15 { Note: edit these DIHEdrals if necessary } DIHEdral O30 C27 C26 O29 ! flat ? (0 degrees = cis) 0.03 DIHEdral O30 C27 C26 N25 ! flat ? (180 degrees = trans) 180.02 DIHEdral O28 C27 C26 O29 ! flat ? (180 degrees = trans) 180.11 DIHEdral O28 C27 C26 N25 ! flat ? (0 degrees = cis) 0.10 DIHEdral C27 C26 N25 C22 ! flat ? (180 degrees = trans) 180.02 DIHEdral O29 C26 N25 C22 ! flat ? (0 degrees = cis) 0.01 DIHEdral C26 N25 C22 C23 ! flat ? (0 degrees = cis) 0.01 DIHEdral C26 N25 C22 C21 ! flat ? (180 degrees = trans) 180.00 DIHEdral N25 C22 C23 C24 ! flat ? (180 degrees = trans) 180.03 DIHEdral C21 C22 C23 C24 ! flat ? (0 degrees = cis) 0.04 DIHEdral N25 C22 C21 C20 ! flat ? (180 degrees = trans) 179.97 DIHEdral C23 C22 C21 C20 ! flat ? (0 degrees = cis) -0.03 DIHEdral C22 C23 C24 C19 ! flat ? (0 degrees = cis) -0.03 DIHEdral C23 C24 C19 C20 ! flat ? (0 degrees = cis) 0.01 DIHEdral C23 C24 C19 C18 ! flat ? (180 degrees = trans) 179.98 DIHEdral C24 C19 C20 C21 ! flat ? (0 degrees = cis) -0.01 DIHEdral C18 C19 C20 C21 ! flat ? (180 degrees = trans) 180.02 ! DIHEdral C24 C19 C18 C17 ! flexible dihedral ??? -89.98 ! DIHEdral C20 C19 C18 C17 ! flexible dihedral ??? 89.99 DIHEdral C19 C20 C21 C22 ! flat ? (0 degrees = cis) 0.02 ! DIHEdral C19 C18 C17 N16 ! flexible dihedral ??? 61.16 ! DIHEdral C18 C17 N16 C12 ! flexible dihedral ??? 89.96 DIHEdral C17 N16 C12 O13 ! flat ? (0 degrees = cis) 0.03 DIHEdral C17 N16 C12 C11 ! flat ? (180 degrees = trans) 181.98 ! DIHEdral N16 C12 C11 C14 ! flexible dihedral ??? -93.18 ! DIHEdral O13 C12 C11 C14 ! flexible dihedral ??? 88.73 ! DIHEdral C14 C11 N10 C8 ! flexible dihedral ??? 89.46 ! DIHEdral C12 C11 C14 O15 ! flexible dihedral ??? -60.27 ! DIHEdral N10 C11 C14 O15 ! flexible dihedral ??? 61.29 DIHEdral C11 N10 C8 O9 ! flat ? (0 degrees = cis) 0.06 DIHEdral C11 N10 C8 C7 ! flat ? (180 degrees = trans) 179.91 ! DIHEdral C8 C7 C6 N5 ! flexible dihedral ??? 60.64 ! DIHEdral C7 C6 N5 C3 ! flexible dihedral ??? 90.03 DIHEdral C6 N5 C3 O4 ! flat ? (0 degrees = cis) 0.01 DIHEdral C6 N5 C3 C2 ! flat ? (180 degrees = trans) 180.79 ! DIHEdral N5 C3 C2 BR1 ! flexible dihedral ??? 118.50 ! DIHEdral O4 C3 C2 BR1 ! flexible dihedral ??? -60.75 { Note: edit these IMPRopers if necessary } IMPRoper C27 O30 O28 C26 ! chirality or flatness improper 0.05 IMPRoper C26 C27 O29 N25 ! chirality or flatness improper -0.01 IMPRoper C22 N25 C23 C21 ! chirality or flatness improper 0.00 IMPRoper C19 C24 C20 C18 ! chirality or flatness improper -0.02 IMPRoper C12 N16 O13 C11 ! chirality or flatness improper 1.30 IMPRoper C11 C12 N10 C14 ! chirality or flatness improper -32.69 IMPRoper C8 N10 O9 C7 ! chirality or flatness improper -0.10 IMPRoper C3 N5 O4 C2 ! chirality or flatness improper 0.52 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O30 C27 ACCEptor O28 C27 ACCEptor O29 C26 ! DONOr H?1 N25 ! DONOr H?1 N16 ACCEptor O13 C12 ! DONOr H?1 N10 ACCEptor O9 C8 ! DONOr H?1 N5 ACCEptor O4 C3 ACCEptor O15 C14 END { RESIdue FG1 }