Remarks drg.top Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Mar 13 19:26:02 2009 for noi Remarks Auto-generated by XPLO2D from file cyc.pdb_orig 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 H 1.008 mass HC 1.008 mass HA 1.008 mass C 12.011 mass CT 12.011 mass NH1 14.007 mass N 14.007 mass O 15.999 mass S 32.060 MASS C_1 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_2 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_3 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_4 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_5 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_6 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_7 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_11 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_12 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_13 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_14 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_15 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS N_16 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS H_17 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_18 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_19 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_20 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_21 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_22 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS H_23 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_24 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_25 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_26 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_27 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_28 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_29 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_30 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_31 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_32 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_33 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_34 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_35 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_36 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_37 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS O_38 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_39 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_40 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_41 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_42 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_43 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS H_44 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_45 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_46 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_47 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_48 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_49 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_50 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_51 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_52 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_53 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS O_54 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_55 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_56 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_57 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_58 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_59 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_60 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_61 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_62 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_63 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_64 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS H_65 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_66 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_67 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_68 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_69 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_70 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_71 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_72 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_73 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_74 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_75 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_76 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_77 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS C_78 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS H_79 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_80 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) MASS H_81 1.00800 ! assuming H -> 1.00800 + 1.008 * 0 (Hs) autogenerate angles=true end RESIdue CYC { 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 N type=NH1 charge=-0.36 end atom HN type=H charge= 0.26 end atom CA type=CT charge= 0.00 end atom HA type=HA charge= 0.10 end atom CB type=CT charge=0.19 end atom HB1 type=HA charge= 0.10 end atom HB2 type=HA charge= 0.10 end atom SG type=S charge=-0.05 end atom C type=C charge= 0.48 end atom O type=O charge=-0.48 end ATOM CAA TYPE C_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAA1 TYPE H_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAA2 TYPE H_3 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAA3 TYPE H_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAQ TYPE C_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAQ1 TYPE H_6 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAQ2 TYPE H_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBK TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBF TYPE C_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAD TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAD1 TYPE H_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAD2 TYPE H_12 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAD3 TYPE H_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBM TYPE C_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM OAJ TYPE O_15 CHARge 0.0 END ! Nr of Hs = 0 ATOM NAX TYPE N_16 CHARge 0.0 END ! Nr of Hs = 0 ATOM HND TYPE H_17 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBN TYPE C_18 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAP TYPE C_19 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAP1 TYPE H_20 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBI TYPE C_21 CHARge 0.0 END ! Nr of Hs = 0 ATOM NAY TYPE N_22 CHARge 0.0 END ! Nr of Hs = 0 ATOM HNE TYPE H_23 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBE TYPE C_24 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAC TYPE C_25 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAC1 TYPE H_26 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAC2 TYPE H_27 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAC3 TYPE H_28 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBL TYPE C_29 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAU TYPE C_30 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAU1 TYPE H_31 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAU2 TYPE H_32 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAS TYPE C_33 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAS1 TYPE H_34 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAS2 TYPE H_35 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBA TYPE C_36 CHARge 0.0 END ! Nr of Hs = 0 ATOM OAL TYPE O_37 CHARge 0.0 END ! Nr of Hs = 0 ATOM OAH TYPE O_38 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBO TYPE C_39 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAO TYPE C_40 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAO1 TYPE H_41 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBH TYPE C_42 CHARge 0.0 END ! Nr of Hs = 0 ATOM NAW TYPE N_43 CHARge 0.0 END ! Nr of Hs = 0 ATOM HNC TYPE H_44 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBJ TYPE C_45 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAT TYPE C_46 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAT1 TYPE H_47 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAT2 TYPE H_48 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAR TYPE C_49 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAR1 TYPE H_50 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAR2 TYPE H_51 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAZ TYPE C_52 CHARge 0.0 END ! Nr of Hs = 0 ATOM OAK TYPE O_53 CHARge 0.0 END ! Nr of Hs = 0 ATOM OAG TYPE O_54 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBD TYPE C_55 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAB TYPE C_56 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAB1 TYPE H_57 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAB2 TYPE H_58 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAB3 TYPE H_59 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBG TYPE C_60 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAN TYPE C_61 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAN1 TYPE H_62 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBC TYPE C_63 CHARge 0.0 END ! Nr of Hs = 0 ATOM NAV TYPE N_64 CHARge 0.0 END ! Nr of Hs = 0 ATOM HNB TYPE H_65 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBB TYPE C_66 CHARge 0.0 END ! Nr of Hs = 0 ATOM OAI TYPE O_67 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBQ TYPE C_68 CHARge 0.0 END ! Nr of Hs = 0 ATOM HBQ1 TYPE H_69 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAF TYPE C_70 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAF1 TYPE H_71 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAF2 TYPE H_72 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAF3 TYPE H_73 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBR TYPE C_74 CHARge 0.0 END ! Nr of Hs = 0 ATOM HBR1 TYPE H_75 CHARge 0.0 END ! Nr of Hs = 0 ATOM CBP TYPE C_76 CHARge 0.0 END ! Nr of Hs = 0 ATOM HBP1 TYPE H_77 CHARge 0.0 END ! Nr of Hs = 0 ATOM CAE TYPE C_78 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAE1 TYPE H_79 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAE2 TYPE H_80 CHARge 0.0 END ! Nr of Hs = 0 ATOM HAE3 TYPE H_81 CHARge 0.0 END ! Nr of Hs = 0 bond N HN bond N CA bond CA HA bond CA CB bond CB HB1 bond CB HB2 bond CB SG bond CA C bond C O bond SG CBP BOND CAA HAA1 BOND CAA HAA2 BOND CAA HAA3 BOND CAA CAQ BOND CAQ HAQ1 BOND CAQ HAQ2 BOND CAQ CBK BOND CBK CBF BOND CBK CBM BOND CBF CAD BOND CBF CBN BOND CAD HAD1 BOND CAD HAD2 BOND CAD HAD3 BOND CBM OAJ BOND CBM NAX BOND NAX HND BOND NAX CBN BOND CBN CAP BOND CAP HAP1 BOND CAP CBI BOND CBI NAY BOND CBI CBE BOND NAY HNE BOND NAY CBO BOND CBE CAC BOND CBE CBL BOND CAC HAC1 BOND CAC HAC2 BOND CAC HAC3 BOND CBL CAU BOND CBL CBO BOND CAU HAU1 BOND CAU HAU2 BOND CAU CAS BOND CAS HAS1 BOND CAS HAS2 BOND CAS CBA BOND CBA OAL BOND CBA OAH BOND CBO CAO BOND CAO HAO1 BOND CAO CBH BOND CBH NAW BOND CBH CBJ BOND NAW HNC BOND NAW CBG BOND CBJ CAT BOND CBJ CBD BOND CAT HAT1 BOND CAT HAT2 BOND CAT CAR BOND CAR HAR1 BOND CAR HAR2 BOND CAR CAZ BOND CAZ OAK BOND CAZ OAG BOND CBD CAB BOND CBD CBG BOND CAB HAB1 BOND CAB HAB2 BOND CAB HAB3 BOND CBG CAN BOND CAN HAN1 BOND CAN CBC BOND CBC NAV BOND CBC CBR BOND NAV HNB BOND NAV CBB BOND CBB OAI BOND CBB CBQ BOND CBQ HBQ1 BOND CBQ CAF BOND CBQ CBR BOND CAF HAF1 BOND CAF HAF2 BOND CAF HAF3 BOND CBR HBR1 BOND CBR CBP BOND CBP HBP1 BOND CBP CAE BOND CAE HAE1 BOND CAE HAE2 BOND CAE HAE3 { Note: edit these DIHEdrals if necessary } ! DIHEdral HAA1 CAA CAQ HAQ1 ! flexible dihedral ??? 59.60 ! DIHEdral HAA1 CAA CAQ HAQ2 ! flexible dihedral ??? -59.56 !flatness dihedrals changed to impropers DIHEdral HAA1 CAA CAQ CBK ! flat ? (180 degrees = trans) 180.01 DIHEdral HAA2 CAA CAQ HAQ1 ! flat ? (180 degrees = trans) 179.60 ! DIHEdral HAA2 CAA CAQ HAQ2 ! flexible dihedral ??? 60.44 ! DIHEdral HAA2 CAA CAQ CBK ! flexible dihedral ??? -59.99 ! DIHEdral HAA3 CAA CAQ HAQ1 ! flexible dihedral ??? -60.42 DIHEdral HAA3 CAA CAQ HAQ2 ! flat ? (180 degrees = trans) 180.41 ! DIHEdral HAA3 CAA CAQ CBK ! flexible dihedral ??? 59.98 ! DIHEdral CAA CAQ CBK CBF ! flexible dihedral ??? 95.30 ! DIHEdral CAA CAQ CBK CBM ! flexible dihedral ??? -84.12 ! DIHEdral CAQ CBK CBF CAD ! flat ? (0 degrees = cis) 0.24 ! DIHEdral CAQ CBK CBF CBN ! flat ? (180 degrees = trans) 180.44 ! DIHEdral CBM CBK CBF CAD ! flat ? (180 degrees = trans) 179.75 ! DIHEdral CBM CBK CBF CBN ! flat ? (0 degrees = cis) -0.05 ! DIHEdral CAQ CBK CBM OAJ ! flat ? (0 degrees = cis) -1.42 ! DIHEdral CAQ CBK CBM NAX ! flat ? (180 degrees = trans) 179.29 ! DIHEdral CBF CBK CBM OAJ ! flat ? (180 degrees = trans) 179.04 ! DIHEdral CBF CBK CBM NAX ! flat ? (0 degrees = cis) -0.25 DIHEdral CBK CBF CAD HAD1 ! flat ? (0 degrees = cis) 0.22 ! DIHEdral CBK CBF CAD HAD2 ! flexible dihedral ??? 120.22 ! DIHEdral CBK CBF CAD HAD3 ! flexible dihedral ??? -119.78 DIHEdral CBN CBF CAD HAD1 ! flat ? (180 degrees = trans) 179.98 ! DIHEdral CBN CBF CAD HAD2 ! flexible dihedral ??? -60.02 ! DIHEdral CBN CBF CAD HAD3 ! flexible dihedral ??? 59.98 ! DIHEdral CBK CBF CBN NAX ! flat ? (0 degrees = cis) 0.32 ! DIHEdral CBK CBF CBN CAP ! flat ? (180 degrees = trans) 179.63 ! DIHEdral CAD CBF CBN NAX ! flat ? (180 degrees = trans) 180.53 ! DIHEdral CAD CBF CBN CAP ! flat ? (0 degrees = cis) -0.16 ! DIHEdral CBK CBM NAX HND ! flat ? (180 degrees = trans) 179.80 ! DIHEdral CBK CBM NAX CBN ! flat ? (0 degrees = cis) 0.47 ! DIHEdral OAJ CBM NAX HND ! flat ? (0 degrees = cis) 0.51 ! DIHEdral OAJ CBM NAX CBN ! flat ? (180 degrees = trans) 181.18 ! DIHEdral CBM NAX CBN CBF ! flat ? (0 degrees = cis) -0.48 ! DIHEdral CBM NAX CBN CAP ! flat ? (180 degrees = trans) 180.34 ! DIHEdral HND NAX CBN CBF ! flat ? (180 degrees = trans) 180.19 ! DIHEdral HND NAX CBN CAP ! flat ? (0 degrees = cis) 1.01 ! DIHEdral CBF CBN CAP HAP1 ! flat ? (0 degrees = cis) 0.57 ! DIHEdral CBF CBN CAP CBI ! flat ? (180 degrees = trans) 180.59 ! DIHEdral NAX CBN CAP HAP1 ! flat ? (180 degrees = trans) 179.67 ! DIHEdral NAX CBN CAP CBI ! flat ? (0 degrees = cis) -0.31 ! DIHEdral CBN CAP CBI NAY ! flat ? (180 degrees = trans) 173.34 ! DIHEdral CBN CAP CBI CBE ! flat ? (0 degrees = cis) -5.50 ! DIHEdral HAP1 CAP CBI NAY ! flat ? (0 degrees = cis) -6.64 ! DIHEdral HAP1 CAP CBI CBE ! flat ? (180 degrees = trans) 174.52 ! DIHEdral CAP CBI NAY HNE ! flat ? (0 degrees = cis) 1.59 ! DIHEdral CAP CBI NAY CBO ! flat ? (180 degrees = trans) 181.31 ! DIHEdral CBE CBI NAY HNE ! flat ? (180 degrees = trans) 180.66 ! DIHEdral CBE CBI NAY CBO ! flat ? (0 degrees = cis) 0.38 ! DIHEdral CAP CBI CBE CAC ! flat ? (0 degrees = cis) -3.79 ! DIHEdral CAP CBI CBE CBL ! flat ? (180 degrees = trans) 178.06 ! DIHEdral NAY CBI CBE CAC ! flat ? (180 degrees = trans) 177.21 ! DIHEdral NAY CBI CBE CBL ! flat ? (0 degrees = cis) -0.94 ! DIHEdral CBI NAY CBO CBL ! flat ? (0 degrees = cis) 0.33 ! DIHEdral CBI NAY CBO CAO ! flat ? (180 degrees = trans) 179.76 ! DIHEdral HNE NAY CBO CBL ! flat ? (180 degrees = trans) 180.05 ! DIHEdral HNE NAY CBO CAO ! flat ? (0 degrees = cis) -0.51 DIHEdral CBI CBE CAC HAC1 ! flat ? (0 degrees = cis) 2.12 ! DIHEdral CBI CBE CAC HAC2 ! flexible dihedral ??? 122.06 ! DIHEdral CBI CBE CAC HAC3 ! flexible dihedral ??? -117.89 DIHEdral CBL CBE CAC HAC1 ! flat ? (180 degrees = trans) 180.01 ! DIHEdral CBL CBE CAC HAC2 ! flexible dihedral ??? -60.04 ! DIHEdral CBL CBE CAC HAC3 ! flexible dihedral ??? 60.00 ! DIHEdral CBI CBE CBL CAU ! flat ? (180 degrees = trans) 181.63 ! DIHEdral CBI CBE CBL CBO ! flat ? (0 degrees = cis) 1.13 ! DIHEdral CAC CBE CBL CAU ! flat ? (0 degrees = cis) 3.34 ! DIHEdral CAC CBE CBL CBO ! flat ? (180 degrees = trans) 182.84 ! DIHEdral CBE CBL CAU CAS ! flexible dihedral ??? 93.39 ! DIHEdral CBO CBL CAU CAS ! flexible dihedral ??? -86.00 ! DIHEdral CBE CBL CBO NAY ! flat ? (0 degrees = cis) -0.90 ! DIHEdral CBE CBL CBO CAO ! flat ? (180 degrees = trans) 179.61 ! DIHEdral CAU CBL CBO NAY ! flat ? (180 degrees = trans) 178.59 ! DIHEdral CAU CBL CBO CAO ! flat ? (0 degrees = cis) -0.90 ! DIHEdral CBL CAU CAS HAS1 ! junk 176.88 ! DIHEdral CBL CAU CAS HAS2 ! flexible dihedral ??? 57.58 ! DIHEdral CBL CAU CAS CBA ! flexible dihedral ??? -62.77 ! DIHEdral HAU1 CAU CAS HAS1 ! flexible dihedral ??? -62.63 DIHEdral HAU1 CAU CAS HAS2 ! junk 178.07 ! DIHEdral HAU1 CAU CAS CBA ! flexible dihedral ??? 57.72 ! DIHEdral HAU2 CAU CAS HAS1 ! flexible dihedral ??? 56.43 ! DIHEdral HAU2 CAU CAS HAS2 ! flexible dihedral ??? -62.87 DIHEdral HAU2 CAU CAS CBA ! flat ? (180 degrees = trans) 176.78 ! DIHEdral CAU CAS CBA OAL ! flexible dihedral ??? -92.61 ! DIHEdral CAU CAS CBA OAH ! flexible dihedral ??? 87.09 ! DIHEdral NAY CBO CAO HAO1 ! flat ? (180 degrees = trans) 185.22 ! DIHEdral NAY CBO CAO CBH ! flat ? (0 degrees = cis) 5.21 ! DIHEdral CBL CBO CAO HAO1 ! flat ? (0 degrees = cis) 4.58 ! DIHEdral CBL CBO CAO CBH ! flat ? (180 degrees = trans) 184.57 ! DIHEdral CBO CAO CBH NAW ! flat ? (0 degrees = cis) 8.70 ! DIHEdral CBO CAO CBH CBJ ! flat ? (180 degrees = trans) 187.40 ! DIHEdral HAO1 CAO CBH NAW ! flat ? (180 degrees = trans) 188.69 ! DIHEdral HAO1 CAO CBH CBJ ! flat ? (0 degrees = cis) 7.40 ! DIHEdral CAO CBH NAW HNC ! flat ? (0 degrees = cis) -0.93 ! DIHEdral CAO CBH NAW CBG ! flat ? (180 degrees = trans) 179.79 ! DIHEdral CBJ CBH NAW HNC ! flat ? (180 degrees = trans) 180.23 ! DIHEdral CBJ CBH NAW CBG ! flat ? (0 degrees = cis) 0.95 ! DIHEdral CAO CBH CBJ CAT ! flat ? (0 degrees = cis) -1.12 ! DIHEdral CAO CBH CBJ CBD ! flat ? (180 degrees = trans) 179.92 ! DIHEdral NAW CBH CBJ CAT ! flat ? (180 degrees = trans) 177.84 ! DIHEdral NAW CBH CBJ CBD ! flat ? (0 degrees = cis) -1.12 ! DIHEdral CBH NAW CBG CBD ! flat ? (0 degrees = cis) -0.36 ! DIHEdral CBH NAW CBG CAN ! flat ? (180 degrees = trans) 182.43 ! DIHEdral HNC NAW CBG CBD ! flat ? (180 degrees = trans) 180.36 ! DIHEdral HNC NAW CBG CAN ! flat ? (0 degrees = cis) 3.15 ! DIHEdral CBH CBJ CAT CAR ! flexible dihedral ??? -88.55 ! DIHEdral CBD CBJ CAT CAR ! flexible dihedral ??? 90.21 ! DIHEdral CBH CBJ CBD CAB ! flat ? (180 degrees = trans) 182.14 ! DIHEdral CBH CBJ CBD CBG ! flat ? (0 degrees = cis) 0.91 ! DIHEdral CAT CBJ CBD CAB ! flat ? (0 degrees = cis) 3.15 ! DIHEdral CAT CBJ CBD CBG ! flat ? (180 degrees = trans) 181.91 DIHEdral CBJ CAT CAR HAR1 ! flat ? (180 degrees = trans) 173.82 ! DIHEdral CBJ CAT CAR HAR2 ! flexible dihedral ??? 54.83 ! DIHEdral CBJ CAT CAR CAZ ! flexible dihedral ??? -65.66 ! DIHEdral HAT1 CAT CAR HAR1 ! flexible dihedral ??? -65.66 DIHEdral HAT1 CAT CAR HAR2 ! flat ? (180 degrees = trans) 175.35 ! DIHEdral HAT1 CAT CAR CAZ ! flexible dihedral ??? 54.86 ! DIHEdral HAT2 CAT CAR HAR1 ! flexible dihedral ??? 53.30 ! DIHEdral HAT2 CAT CAR HAR2 ! flexible dihedral ??? -65.70 DIHEdral HAT2 CAT CAR CAZ ! flat ? (180 degrees = trans) 173.81 ! DIHEdral CAT CAR CAZ OAK ! flexible dihedral ??? 90.98 ! DIHEdral CAT CAR CAZ OAG ! flexible dihedral ??? -87.99 DIHEdral CBJ CBD CAB HAB1 ! flat ? (0 degrees = cis) -1.47 ! DIHEdral CBJ CBD CAB HAB2 ! flexible dihedral ??? 118.54 ! DIHEdral CBJ CBD CAB HAB3 ! flexible dihedral ??? -121.47 DIHEdral CBG CBD CAB HAB1 ! flat ? (180 degrees = trans) 179.99 ! DIHEdral CBG CBD CAB HAB2 ! flexible dihedral ??? -60.00 ! DIHEdral CBG CBD CAB HAB3 ! flexible dihedral ??? 59.99 ! DIHEdral CBJ CBD CBG NAW ! flat ? (0 degrees = cis) -0.36 ! DIHEdral CBJ CBD CBG CAN ! flat ? (180 degrees = trans) 177.15 ! DIHEdral CAB CBD CBG NAW ! flat ? (180 degrees = trans) 178.38 ! DIHEdral CAB CBD CBG CAN ! flat ? (0 degrees = cis) -4.10 ! DIHEdral NAW CBG CAN HAN1 ! flat ? (180 degrees = trans) 185.87 ! DIHEdral NAW CBG CAN CBC ! flat ? (0 degrees = cis) 5.89 ! DIHEdral CBD CBG CAN HAN1 ! flat ? (0 degrees = cis) 9.05 ! DIHEdral CBD CBG CAN CBC ! flat ? (180 degrees = trans) 189.07 ! DIHEdral CBG CAN CBC NAV ! flat ? (0 degrees = cis) 0.79 ! DIHEdral CBG CAN CBC CBR ! flat ? (180 degrees = trans) 179.68 ! DIHEdral HAN1 CAN CBC NAV ! flat ? (180 degrees = trans) 180.81 ! DIHEdral HAN1 CAN CBC CBR ! flat ? (0 degrees = cis) -0.30 ! DIHEdral CAN CBC NAV HNB ! flat ? (0 degrees = cis) 9.84 ! DIHEdral NAV CBC CBR CBP ! flexible dihedral ??? 99.37 DIHEdral NAV CBC CBR CBP ! sp3 ! DIHEdral CBC NAV CBB OAI ! flat ? (180 degrees = trans) 185.70 ! DIHEdral CBC NAV CBB CBQ ! flat ? (0 degrees = cis) 5.36 ! DIHEdral HNB NAV CBB OAI ! flat ? (0 degrees = cis) 6.08 ! DIHEdral HNB NAV CBB CBQ ! flat ? (180 degrees = trans) 185.74 ! DIHEdral CBB CBQ CAF HAF1 ! flexible dihedral ??? 65.82 DIHEdral CBB CBQ CAF HAF2 ! flat ? (180 degrees = trans) 185.82 ! DIHEdral CBB CBQ CAF HAF3 ! flexible dihedral ??? -54.16 DIHEdral HBQ1 CBQ CAF HAF1 ! flexible dihedral ??? -58.05 DIHEdral HBQ1 CBQ CAF HAF2 ! flexible dihedral ??? 61.95 DIHEdral HBQ1 CBQ CAF HAF3 ! flat ? (180 degrees = trans) 181.97 DIHEdral CBR CBQ CAF HAF1 ! flat ? (180 degrees = trans) 179.99 ! DIHEdral CBR CBQ CAF HAF2 ! flexible dihedral ??? -60.01 ! DIHEdral CBR CBQ CAF HAF3 ! flexible dihedral ??? 60.01 ! DIHEdral CBB CBQ CBR CBP ! flexible dihedral ??? -96.95 DIHEdral CBB CBQ CBR CBP ! sp3 ! DIHEdral HBQ1 CBQ CBR HBR1 ! flexible dihedral ??? -89.66 DIHEdral HBQ1 CBQ CBR HBR1 ! sp3 ! DIHEdral CAF CBQ CBR CBC ! flexible dihedral ??? -97.04 DIHEdral CAF CBQ CBR CBC ! sp3 ! DIHEdral CBC CBR CBP SG ! flexible dihedral ??? 68.74 ! DIHEdral CBQ CBR CBP HBP1 ! flexible dihedral ??? 64.32 ! DIHEdral CBQ CBR CBP CAE ! flexible dihedral ??? -53.99 ! DIHEdral CBQ CBR CBP SG ! flat ? (180 degrees = trans) 182.85 ! DIHEdral HBR1 CBR CBP HBP1 ! flat ? (180 degrees = trans) 186.38 ! DIHEdral HBR1 CBR CBP CAE ! flexible dihedral ??? 68.08 ! DIHEdral HBR1 CBR CBP SG ! flexible dihedral ??? -55.08 ! DIHEdral CBR CBP CAE HAE1 ! flexible dihedral ??? 53.88 DIHEdral CBR CBP CAE HAE2 ! flat ? (180 degrees = trans) 173.88 ! DIHEdral CBR CBP CAE HAE3 ! flexible dihedral ??? -66.12 ! DIHEdral HBP1 CBP CAE HAE1 ! flexible dihedral ??? -60.94 ! DIHEdral HBP1 CBP CAE HAE2 ! flexible dihedral ??? 59.06 DIHEdral HBP1 CBP CAE HAE3 ! flat ? (180 degrees = trans) 179.05 DIHEdral SG CBP CAE HAE1 ! flat ? (180 degrees = trans) 180.00 DIHEdral SG CBP CAE HAE2 ! flexible dihedral ??? -59.99 DIHEdral SG CBP CAE HAE3 ! flexible dihedral ??? 60.00 { Note: edit these IMPRopers if necessary } improper HA N C CB !chirality CA improper HB1 HB2 CA SG !stereo CB IMPRoper CAA HAA1 HAA2 HAA3 ! chirality or flatness improper 35.29 IMPRoper CAQ CAA HAQ1 HAQ2 ! chirality or flatness improper 33.43 IMPRoper CBK CAQ CBF CBM ! chirality or flatness improper 0.33 IMPRoper CBF CBK CAD CBN ! chirality or flatness improper 0.13 IMPRoper CAD CBF HAD1 HAD2 ! chirality or flatness improper -32.84 IMPRoper CBM CBK OAJ NAX ! chirality or flatness improper 0.46 IMPRoper NAX CBM HND CBN ! chirality or flatness improper 0.45 IMPRoper CBN CBF NAX CAP ! chirality or flatness improper -0.38 ! bridging methine ! IMPRoper CAP CBN HAP1 CBI ! chirality or flatness improper 0.01 IMPRoper CBI CAP NAY CBE ! chirality or flatness improper 0.63 IMPRoper NAY CBI HNE CBO ! chirality or flatness improper -0.18 IMPRoper CBE CBI CAC CBL ! chirality or flatness improper 1.22 IMPRoper CAC CBE HAC1 HAC2 ! chirality or flatness improper -32.92 IMPRoper CBL CBE CAU CBO ! chirality or flatness improper -0.33 IMPRoper CAU CBL HAU1 HAU2 ! chirality or flatness improper 33.40 IMPRoper CAS CAU HAS1 HAS2 ! chirality or flatness improper 33.32 IMPRoper CBA CAS OAL OAH ! chirality or flatness improper -0.17 IMPRoper CBO NAY CBL CAO ! chirality or flatness improper -0.28 ! bridging methine ! IMPRoper CAO CBO HAO1 CBH ! chirality or flatness improper 0.00 IMPRoper CBH CAO NAW CBJ ! chirality or flatness improper -0.79 IMPRoper NAW CBH HNC CBG ! chirality or flatness improper 0.48 IMPRoper CBJ CBH CAT CBD ! chirality or flatness improper 0.70 IMPRoper CAT CBJ HAT1 HAT2 ! chirality or flatness improper 33.48 IMPRoper CAR CAT HAR1 HAR2 ! chirality or flatness improper 33.49 IMPRoper CAZ CAR OAK OAG ! chirality or flatness improper 0.58 IMPRoper CBD CBJ CAB CBG ! chirality or flatness improper -0.80 IMPRoper CAB CBD HAB1 HAB2 ! chirality or flatness improper -32.86 IMPRoper CBG NAW CBD CAN ! chirality or flatness improper 1.33 ! bridging methine ! IMPRoper CAN CBG HAN1 CBC ! chirality or flatness improper 0.01 IMPRoper CBC CAN NAV CBR ! chirality or flatness improper -0.71 IMPRoper NAV CBC HNB CBB ! chirality or flatness improper 0.25 IMPRoper CBB NAV OAI CBQ ! chirality or flatness improper -0.23 IMPRoper CBQ CBB HBQ1 CAF ! chirality or flatness improper 41.49 IMPRoper CAF CBQ HAF1 HAF2 ! chirality or flatness improper -32.89 IMPRoper CBR CBC CBQ HBR1 ! chirality or flatness improper 25.56 IMPRoper CBP CBR HBP1 CAE ! chirality or flatness improper 37.39 IMPRoper CAE CBP HAE1 HAE2 ! chirality or flatness improper -32.89 !flatness dihedrals changed to impropers IMPRoper CAQ CBK CBF CAD ! flat ? (0 degrees = cis) 0.24 IMPRoper CAQ CBK CBF CBN ! flat ? (180 degrees = trans) 180.44 IMPRoper CBM CBK CBF CAD ! flat ? (180 degrees = trans) 179.75 IMPRoper CBM CBK CBF CBN ! flat ? (0 degrees = cis) -0.05 IMPRoper CAQ CBK CBM OAJ ! flat ? (0 degrees = cis) -1.42 IMPRoper CAQ CBK CBM NAX ! flat ? (180 degrees = trans) 179.29 IMPRoper CBF CBK CBM OAJ ! flat ? (180 degrees = trans) 179.04 IMPRoper CBF CBK CBM NAX ! flat ? (0 degrees = cis) -0.25 IMPRoper CBK CBF CBN NAX ! flat ? (0 degrees = cis) 0.32 IMPRoper CBK CBF CBN CAP ! flat ? (180 degrees = trans) 179.63 IMPRoper CAD CBF CBN NAX ! flat ? (180 degrees = trans) 180.53 IMPRoper CAD CBF CBN CAP ! flat ? (0 degrees = cis) -0.16 IMPRoper CBK CBM NAX HND ! flat ? (180 degrees = trans) 179.80 IMPRoper CBK CBM NAX CBN ! flat ? (0 degrees = cis) 0.47 IMPRoper OAJ CBM NAX HND ! flat ? (0 degrees = cis) 0.51 IMPRoper OAJ CBM NAX CBN ! flat ? (180 degrees = trans) 181.18 IMPRoper CBM NAX CBN CBF ! flat ? (0 degrees = cis) -0.48 IMPRoper CBM NAX CBN CAP ! flat ? (180 degrees = trans) 180.34 IMPRoper HND NAX CBN CBF ! flat ? (180 degrees = trans) 180.19 IMPRoper HND NAX CBN CAP ! flat ? (0 degrees = cis) 1.01 ! bridging methine ! IMPRoper CBF CBN CAP HAP1 ! flat ? (0 degrees = cis) 0.57 ! bridging methine ! IMPRoper CBF CBN CAP CBI ! flat ? (180 degrees = trans) 180.59 ! bridging methine ! IMPRoper NAX CBN CAP HAP1 ! flat ? (180 degrees = trans) 179.67 ! bridging methine ! IMPRoper NAX CBN CAP CBI ! flat ? (0 degrees = cis) -0.31 ! bridging methine ! IMPRoper CBN CAP CBI NAY ! flat ? (180 degrees = trans) 173.34 ! bridging methine ! IMPRoper CBN CAP CBI CBE ! flat ? (0 degrees = cis) -5.50 ! bridging methine ! IMPRoper HAP1 CAP CBI NAY ! flat ? (0 degrees = cis) -6.64 ! bridging methine ! IMPRoper HAP1 CAP CBI CBE ! flat ? (180 degrees = trans) 174.52 IMPRoper CAP CBI NAY HNE ! flat ? (0 degrees = cis) 1.59 IMPRoper CAP CBI NAY CBO ! flat ? (180 degrees = trans) 181.31 IMPRoper CBE CBI NAY HNE ! flat ? (180 degrees = trans) 180.66 IMPRoper CBE CBI NAY CBO ! flat ? (0 degrees = cis) 0.38 IMPRoper CAP CBI CBE CAC ! flat ? (0 degrees = cis) -3.79 IMPRoper CAP CBI CBE CBL ! flat ? (180 degrees = trans) 178.06 IMPRoper NAY CBI CBE CAC ! flat ? (180 degrees = trans) 177.21 IMPRoper NAY CBI CBE CBL ! flat ? (0 degrees = cis) -0.94 IMPRoper CBI NAY CBO CBL ! flat ? (0 degrees = cis) 0.33 IMPRoper CBI NAY CBO CAO ! flat ? (180 degrees = trans) 179.76 IMPRoper HNE NAY CBO CBL ! flat ? (180 degrees = trans) 180.05 IMPRoper HNE NAY CBO CAO ! flat ? (0 degrees = cis) -0.51 IMPRoper CBI CBE CBL CAU ! flat ? (180 degrees = trans) 181.63 IMPRoper CBI CBE CBL CBO ! flat ? (0 degrees = cis) 1.13 IMPRoper CAC CBE CBL CAU ! flat ? (0 degrees = cis) 3.34 IMPRoper CAC CBE CBL CBO ! flat ? (180 degrees = trans) 182.84 IMPRoper CBE CBL CBO NAY ! flat ? (0 degrees = cis) -0.90 IMPRoper CBE CBL CBO CAO ! flat ? (180 degrees = trans) 179.61 IMPRoper CAU CBL CBO NAY ! flat ? (180 degrees = trans) 178.59 IMPRoper CAU CBL CBO CAO ! flat ? (0 degrees = cis) -0.90 ! bridging methine ! IMPRoper NAY CBO CAO HAO1 ! flat ? (180 degrees = trans) 185.22 ! bridging methine ! IMPRoper NAY CBO CAO CBH ! flat ? (0 degrees = cis) 5.21 ! bridging methine ! IMPRoper CBL CBO CAO HAO1 ! flat ? (0 degrees = cis) 4.58 ! bridging methine ! IMPRoper CBL CBO CAO CBH ! flat ? (180 degrees = trans) 184.57 ! bridging methine ! IMPRoper CBO CAO CBH NAW ! flat ? (0 degrees = cis) 8.70 ! bridging methine ! IMPRoper CBO CAO CBH CBJ ! flat ? (180 degrees = trans) 187.40 ! bridging methine ! IMPRoper HAO1 CAO CBH NAW ! flat ? (180 degrees = trans) 188.69 ! bridging methine ! IMPRoper HAO1 CAO CBH CBJ ! flat ? (0 degrees = cis) 7.40 IMPRoper CAO CBH NAW HNC ! flat ? (0 degrees = cis) -0.93 IMPRoper CAO CBH NAW CBG ! flat ? (180 degrees = trans) 179.79 IMPRoper CBJ CBH NAW HNC ! flat ? (180 degrees = trans) 180.23 IMPRoper CBJ CBH NAW CBG ! flat ? (0 degrees = cis) 0.95 IMPRoper CAO CBH CBJ CAT ! flat ? (0 degrees = cis) -1.12 IMPRoper CAO CBH CBJ CBD ! flat ? (180 degrees = trans) 179.92 IMPRoper NAW CBH CBJ CAT ! flat ? (180 degrees = trans) 177.84 IMPRoper NAW CBH CBJ CBD ! flat ? (0 degrees = cis) -1.12 IMPRoper CBH NAW CBG CBD ! flat ? (0 degrees = cis) -0.36 IMPRoper CBH NAW CBG CAN ! flat ? (180 degrees = trans) 182.43 IMPRoper HNC NAW CBG CBD ! flat ? (180 degrees = trans) 180.36 IMPRoper HNC NAW CBG CAN ! flat ? (0 degrees = cis) 3.15 IMPRoper CBH CBJ CBD CAB ! flat ? (180 degrees = trans) 182.14 IMPRoper CBH CBJ CBD CBG ! flat ? (0 degrees = cis) 0.91 IMPRoper CAT CBJ CBD CAB ! flat ? (0 degrees = cis) 3.15 IMPRoper CAT CBJ CBD CBG ! flat ? (180 degrees = trans) 181.91 IMPRoper CBJ CBD CBG NAW ! flat ? (0 degrees = cis) -0.36 IMPRoper CBJ CBD CBG CAN ! flat ? (180 degrees = trans) 177.15 IMPRoper CAB CBD CBG NAW ! flat ? (180 degrees = trans) 178.38 IMPRoper CAB CBD CBG CAN ! flat ? (0 degrees = cis) -4.10 ! bridging methine ! IMPRoper NAW CBG CAN HAN1 ! flat ? (180 degrees = trans) 185.87 ! bridging methine ! IMPRoper NAW CBG CAN CBC ! flat ? (0 degrees = cis) 5.89 ! bridging methine ! IMPRoper CBD CBG CAN HAN1 ! flat ? (0 degrees = cis) 9.05 ! bridging methine ! IMPRoper CBD CBG CAN CBC ! flat ? (180 degrees = trans) 189.07 ! bridging methine ! IMPRoper CBG CAN CBC NAV ! flat ? (0 degrees = cis) 0.79 ! bridging methine ! IMPRoper CBG CAN CBC CBR ! flat ? (180 degrees = trans) 179.68 ! bridging methine ! IMPRoper HAN1 CAN CBC NAV ! flat ? (180 degrees = trans) 180.81 ! bridging methine ! IMPRoper HAN1 CAN CBC CBR ! flat ? (0 degrees = cis) -0.30 IMPRoper CAN CBC NAV HNB ! flat ? (0 degrees = cis) 9.84 IMPRoper CBC NAV CBB OAI ! flat ? (180 degrees = trans) 185.70 IMPRoper CBC NAV CBB CBQ ! flat ? (0 degrees = cis) 5.36 IMPRoper HNB NAV CBB OAI ! flat ? (0 degrees = cis) 6.08 IMPRoper HNB NAV CBB CBQ ! flat ? (180 degrees = trans) 185.74 IMPRoper CBQ CBR CBP SG ! flat ? (180 degrees = trans) 182.85 IMPRoper HBR1 CBR CBP HBP1 ! flat ? (180 degrees = trans) 186.38 { Note: edit any DONOrs and ACCEptors if necessary } DONO HN N ACCE O C ACCEptor OAJ CBM ACCEptor OAL CBA ACCEptor OAH CBA ACCEptor OAK CAZ ACCEptor OAG CAZ ACCEptor OAI CBB END { RESIdue CYC }