NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
280056 | 2kd8 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# GBV 3D CONSTRAINT FILE- LOAD H-BOND and Dihedral angle) &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end FROM HERE &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.600 , r4 = 6.400 , rk2 = 5.00 , rk3 = 5.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.934 , r2 = 2.750 , r3 = 4.500 , r4 = 5.512 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.200 , r2 = 3.000 , r3 = 5.000 , r4 = 5.650 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.200 , r2 = 2.500 , r3 = 4.500 , r4 = 5.650 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.500 , r3 = 5.200 , r4 = 5.650 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.800 , r2 = 3.500 , r3 = 5.000 , r4 = 5.750 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.200 , r2 = 2.500 , r3 = 4.500 , r4 = 5.650 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end #SUGAR-SUGAR &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ###RES5 &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ######GUA 6 &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ######URA7# &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ****** ################ # REs U8 &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # GUA 9 &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end #########################FROM HERE DO RESIDUES 15- 22 #####GUA 11# &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ######CYT12 # &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # #RESIDUE CYT 17 &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # CYT 18 &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # ADE 19 &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # URA 20 &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # CYT 21 &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end #CYT 22 &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end #URA 13 &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end #URA 14 &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.500 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.632 , r2 = 3.000 , r3 = 4.500 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.500 , r3 = 4.300 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.300 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.400 , r2 = 2.000 , r3 = 3.500 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ### SEQUENTIAL SUGAR_BASE &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ### &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end ## &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # &rst iat(1) = 6 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.400 , r2 = 3.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.250 , r2 = 3.000 , r3 = 4.600 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.400 , r2 = 3.000 , r3 = 5.000 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = w , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.250 , r2 = 3.000 , r3 = 4.600 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.200 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.000 , r3 = 4.500 , r4 = 5.220 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.300 , r3 = 3.700 , r4 = 4.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.500 , r3 = 4.700 , r4 = 5.500 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 3.000 , r3 = 4.000 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.336 , r2 = 3.300 , r3 = 5.200 , r4 = 5.850 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.200 , r2 = 1.600 , r3 = 3.000 , r4 = 4.200 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.750 , r3 = 4.200 , r4 = 5.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end # LOAD HBOND FILE
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