remarks file nmr/refine_gentle.inp -- Gentle simulated annealing refinement remarks for NMR structure determination evaluate ($seed=93869099) set seed $seed end {====>} {====>} parameter {*Read the parameter file.*} {====>} ! @parnah1er1_mod_new.inp remark NUCLEIC ACID PARAMETER FILE CREATION RUN remark >>>NO WARRANTY EXPRESSED OR IMPLIED<<< remark remark ALL HYDROGEN NUCLEIC ACID PARAMETER FILE. remark DERIVED FROM PARMDNA8. LN and MP 1984 remark H-bond wells made 0.5 kcal deeper to improve basepair energies 8/20/84/ln remark H stretch & bend constants from URACIL normal mode fit. remark Magnesium (fudge) and spermine included. remark all references to water removed, ATB, 3-JAN-85 remark ALL IMPROPERS force constants increased to 500 to remark ensure perfect planes and chirality: GMC 1987 remark DIHEDRAL force constants that keep purin rings parallel remark increased to 500 (MN 7-NOV-86) remark includes parameters for purine GMC 1987 set echo=false end evaluate ($kbon = 1000) ! kcal / mol-A^2 evaluate ($kang = 500) ! kcal / mol-rad^2 evaluate ($kchi = 500) ! kcal / mol-rad^2 evaluate ($kmtyl = 500) evaluate ($kmene = 500) evaluate ($kback = 500) evaluate ($kssbon = 500) evaluate ($kx.sang = 500) evaluate ($kimpr = 500) ! kcal / mol-rad^2 evaluate ($kdih = 1) ! kcal / mol-rad^2 bond XH XNA $kbon 1.0100 ! URA bond XH XNS $kbon 1.0100 ! INFERENCE bond XH XNH3 $kbon 1.04 ! -"- AND DISTANCE FROM PARAM7 bond XH XOH2 $kbon 0.96 bond XH2 XN2 $kbon 1.0100 ! Infer. bond XHO XOH $kbon 0.9600 ! PARAM7 (IR stretch 3400 cm-1) bond XHO XOS $kbon 0.9600 bond XH XCE $kbon 1.09! CH R0 from RKR K from DEP opt. bond XH XCF $kbon 1.09 bond XH XC2 $kbon 1.09 bond XH XC3 $kbon 1.09 bond YH YC2 $kbon 1.09 bond XH XCH $kbon 1.09 bond XP XO2 $kbon 1.4800 ! DEP bond XP XOS $kbon 1.6100 ! DEP bond XP XOH $kbon 1.6100 ! Infer. bond XOS XC2 $kbon 1.4300 ! DEP bond XOS XCH $kbon 1.4300 ! Infer. bond XO XC $kbon 1.2290 ! URA bond XOH XC2 $kbon 1.4300 bond XOH XCH $kbon 1.4300 bond XC2 XCH $kbon 1.5250 bond YC2 XCH $kbon 1.5250 bond XC2 XC2 $kbon 1.5250 bond XCH XCH $kbon 1.5250 bond XC3 XCH $kbon 1.5250 bond XC3 XC2 $kbon 1.5250 ! DEP bond XCB XCB $kbon 1.3700 ! similar to CF=CF bond XCA XCB $kbon 1.4040 ! Infer. from URA bond XCE XCB $kbon 1.4040 ! Infer. from URA bond XC XCB $kbon 1.4190 bond XCF XC $kbon 1.4440 ! URA bond XCF XCA $kbon 1.4330 bond XCF XCF $kbon 1.3500 ! URA bond XC XCS $kbon 1.4440 bond XCS XC3 $kbon 1.5250 bond XCS XCF $kbon 1.3430 bond XNS XCH $kbon 1.4750 bond XNS XCB $kbon 1.3740 bond XNS XCE $kbon 1.3710 bond XNS XC $kbon 1.3830 bond XNS XCF $kbon 1.3650 bond XNC XCB $kbon 1.3540 bond XNC XCE $kbon 1.3240 bond XNC XCA $kbon 1.3390 bond XNC XC $kbon 1.3580 bond XN2 XCA $kbon 1.3330 bond XNB XCB $kbon 1.3910 bond XNB XCE $kbon 1.3040 bond XNA XCA $kbon 1.3810 bond XNA XC $kbon 1.3880 bond XNH2E XCH $kbon 1.49 ! FROM PARAM3 bond XBR XCS $kbon 1.880 angle XH XCE XNC $kang 120.0 angle XH XCE XCB $kang 120.0 angle XH XCA XNC $kang 120.0 angle XH XCE XNS $kang 120.0 angle XH XCE XNB $kang 120.0 angle XH XCF XCA $kang 120.0 angle XH XCF XCF $kang 120.0 angle XH XCF XNS $kang 120.0 angle XH XCF XCS $kang 120.0 angle XH XCF XC $kang 120.0 angle XH XC3 XCS $kang 109.47 angle XH XC3 XCH $kang 109.47 angle XH XC3 XOS $kang 109.47 ! FOR DMP angle XH XC3 XH $kang 109.47 angle XH XCH XH $kang 109.47 angle XH XCH XC3 $kang 109.47 angle XH XCH XCH $kang 109.47 angle XH XCH XC2 $kang 109.47 angle XH XCH XOS $kang 109.47 angle XH XCH XOH $kang 109.47 angle XH XCH XNS $kang 109.47 angle XH XCH XNH2E $kang 109.47 angle XH XC2 XCH $kang 109.47 angle XH XC2 XC2 $kang 109.47 angle XH XC2 XC3 $kang 109.47 angle XH XC2 XOS $kang 109.47 angle XH XC2 XOH $kang 109.47 angle XH XC2 XH $kang 109.47 angle XP XOS XC2 $kang 120.5000 ! DEP angle XP XOS XC3 $kang 120.5000 ! Guess (inferred from P-OS-C2) /LN angle XCH XOS XCH $kang 109.7000 angle XP XOS XCH $kang 120.5000 angle XHO XOS XCH $kang 107.3000 angle XHO XOS XC2 $kang 107.3000 angle XHO XOH XCH $kang 107.3000 angle XHO XOH XC2 $kang 107.3000 angle XHO XOH XP $kang 107.3000 angle XOS XP XOS $kang 102.6000 ! DEP angle XOH XP XOS $kang 102.6000 angle XOS XP XO2 $kang 108.2300 ! DEP angle XOH XP XO2 $kang 108.2300 angle XO2 XP XO2 $kang 119.9000 ! DEP angle XC XNA XH $kang 116.5000 ! URA angle XC XNA XC $kang 126.4000 ! URA angle XCA XNA XH $kang 119.3000 ! Infer. angle XCA XNA XC $kang 125.2000 ! Infer. angle XCB XNB XCE $kang 103.8000 angle XCB XNC XCE $kang 111.0000 angle XCA XNC XCE $kang 118.6000 angle XCE XNC XCE $kang 118.6000 angle XC XNC XCA $kang 120.5000 angle XCA XNC XCB $kang 112.2000 angle XCA XN2 XH2 $kang 120.0000 angle XH2 XN2 XH2 $kang 120.0000 angle XCH XNS XCB $kang 125.8000 angle XCH XNS XCE $kang 128.8000 angle XCB XNS XCE $kang 105.4000 ! Infer. angle XC XNS XCH $kang 117.6000 angle XCF XNS XCH $kang 121.2000 angle XC XNS XCF $kang 121.6000 ! Infer. angle XC XNS XH $kang 119.3000 angle XCB XNS XH $kang 119.3000 angle XCE XNS XH $kang 119.3000 angle XCF XNS XH $kang 119.3000 angle XH XNH3 XH $kang 109.5 ! FROM PARAM7 angle XH XNH3 XC2 $kang 109.5 angle XC2 XNH3 XC2 $kang 109.5 angle XNS XC XO $kang 120.9000 angle XNA XC XO $kang 120.6000 angle XCB XC XO $kang 128.8000 angle XNC XC XO $kang 122.5000 angle XCF XC XO $kang 125.3000 angle XCS XC XO $kang 125.3000 angle XCF XC XNA $kang 114.1000 angle XCS XC XNA $kang 114.1000 angle XNS XC XNA $kang 115.4000 angle XCB XC XNA $kang 111.3000 angle XNS XC XNC $kang 118.6000 angle XN2 XCA XNB $kang 118.3000 angle XN2 XCA XNC $kang 119.8000 angle XCB XCA XNC $kang 117.3000 angle XCB XCE XNC $kang 117.3000 angle XCB XCA XN2 $kang 123.5000 angle XCF XCA XNC $kang 121.5000 angle XN2 XCA XCF $kang 120.1000 angle XNC XCA XNA $kang 123.3000 angle XN2 XCA XNA $kang 116.0000 angle XCB XCB XNS $kang 106.2000 angle XNC XCB XNS $kang 126.0000 angle XNC XCB XCB $kang 127.7000 angle XCA XCB XNB $kang 132.4000 angle XCE XCB XNB $kang 132.4000 angle XCA XCB XCB $kang 117.3000 angle XCE XCB XCB $kang 117.3000 angle XCB XCB XNB $kang 110.4000 angle XC XCB XNB $kang 130.0000 angle XC XCB XCB $kang 119.2000 angle XNC XCE XNC $kang 129.1000 angle XNB XCE XNS $kang 113.9000 angle XNS XCF XCF $kang 121.2000 angle XNA XCF XCF $kang 121.2000 ! URA angle XCA XCF XCF $kang 117.0000 ! DEP infer. angle XCS XCF XNS $kang 121.2000 angle XC XCF XCF $kang 120.7000 angle XC2 XCH XOS $kang 110.0 angle XC2 XCH XOH $kang 111.0000 angle XCH XCH XOH $kang 111.0000 angle XC2 XCH XCH $kang 114.7000 angle XCH XCH XCH $kang 102.9500 angle XCH XCH XOS $kang 108.1000 angle XC3 XCH XOS $kang 111.0000 angle XOS XCH XNS $kang 107.8000 angle XC2 XCH XNS $kang 114.2000 angle XCH XCH XNS $kang 114.2000 angle XC2 XCH XNH2E $kang 111.0000! GUESSED BY INFERENCE angle XCH XCH XNH2E $kang 111.0000! GUESSED BY INFERENCE angle XOS XCH XNH2E $kang 111.0000! GUESSED BY INFERENCE angle XC3 XCH XCH $kang 111.0000! ADDED WITHOUT CHECKING angle XOS XC2 XC3 $kang 111.0000 ! DEP angle XOS XC2 XCH $kang 112.0000 angle XOH XC2 XCH $kang 112.0000 angle XCH XC2 XCH $kang 102.700 angle XC2 XC2 XNH3 $kang 109.5 ! FROM PARAM7 angle XC2 XC2 XC2 $kang 110.0 ! FROM PARAM7 angle XC2 XC2 XC3 $kang 112.0 angle XC XCS XC3 $kang 119.7000 angle XC XCS XCF $kang 120.7000 angle XC3 XCS XCF $kang 119.7000 angle XBR XCS XCF $kang 119.7000 angle XBR XCS XCA $kang 119.7000 angle XCH XCH YC2 $kang 103.2 angle XCH YC2 XCH $kang 102.7 angle XOS XCH YC2 $kang 108.35 angle XNS XCH YC2 $kang 114.2 angle XH XCH YC2 $kang 109.47 angle YH YC2 YH $kang 109.47 angle YH YC2 XCH $kang 109.47 angle YC2 XCH XOH $kang 111.0000 dihedral X XC2 XCH X $kdih 3 0.0000 dihedral X YC2 XCH X $kdih 3 0.0000 dihedral X XC2 XC2 X $kdih 3 0.0000 ! PARAM7 dihedral X XCH XCH X $kdih 3 0.0000 dihedral X XCH XOS X $kdih 3 0.0000 dihedral X XCH XOH X $kdih 3 0.0000 dihedral X XC2 XOH X $kdih 3 0.0000 dihedral X XC2 XOS X $kdih 3 0.0000 dihedral X XOS XP X $kdih 3 0.0000 dihedral X XOH XP X $kdih 3 0.0000 dihedral X XCH XNS X $kdih 2 0.0000 dihedral X XC2 XNH3 X $kdih 3 0.0 !SPERMINE,E/BOND 3 BONDS !dihedral X XCA XN2 X $kdih 2 180.0000 !dihedral X XNS XCE X $kdih 2 180.0 !dihedral X XNS XCF X $kdih 2 180.0 !dihedral X XNC XCE X $kdih 2 180.0 !dihedral X XCF XCF X $kdih 2 180.0 dihedral X XCS XC3 X $kdih 3 0.0 ! METHYL E/3 PER BOND dihedral X XOS XC3 X $kdih 3 0.0 ! METHYL E/3 PER BOND ! "WILMA OLSON SUGAR MODEL": dihedral XOH XCH XCH XCH $kdih 2 0.0000 ! ONLY AS GAUCHE dihedral XC3 XCH XCH XOS $kdih 2 0.0 ! FOR C5' WHICH IS A C3 IN MODEL dihedral XOS XCH XCH XOS $kdih 2 0.0000 ! dihedral XOS XCH XCH XOS $kdih 3 0.0000 ! dihedral XOS XCH XCH XCH $kdih 2 0.0000 ! dihedral XOS XCH XCH XCH $kdih 3 0.0000 dihedral XOH XCH XCH XOS $kdih 2 0.0000 ! dihedral XOH XCH XCH XOS $kdih 3 0.0000 ! dihedral XOS XCH XC2 XCH $kdih 2 0.0000 ! dihedral XOS XCH XC2 XCH $kdih 3 0.0000 ! DECR from 1.4 dihedral XOS XCH YC2 XCH $kdih 2 0.0000 ! dihedral XOS XCH YC2 XCH $kdih 3 0.0000 ! DECR from 1.4 dihedral XOS XCH XCH XC2 $kdih 2 0.0000 ! DECR FROM 0.5 dihedral XOS XCH XCH XC2 $kdih 3 0.0000 ! decr from 1.4 dihedral XOS XCH XCH YC2 $kdih 2 0.0000 ! DECR FROM 0.5 dihedral XOS XCH XCH YC2 $kdih 3 0.0000 ! decr from 1.4 ! ! OUT OF THE SUGAR dihedral XOS XP XOS XC2 $kdih 3 0.0000 dihedral XOS XP XOS XC2 $kdih 2 0.0000 dihedral XOS XP XOS XC3 $kdih 3 0.0000 ! Added by inference dihedral XOS XP XOS XC3 $kdih 2 0.0000 ! Added by inference dihedral XOS XP XOS XCH $kdih 3 0.0000 dihedral XOS XP XOS XCH $kdih 2 0.0000 ! Keeping purine rings parallel (from PARAM6): improper XCE XCB XCB XNC $kimpr 0 180.00 improper XCE XCB XCB XCE $kimpr 0 180.00 improper XCE XCB XCB XCA $kimpr 0 180.00 improper XCE XCB XCB XNA $kimpr 0 180.00 improper XNC XCB XCB XNB $kimpr 0 180.00 improper XCA XCB XCB XNS $kimpr 0 180.00 improper XCE XCB XCB XNS $kimpr 0 180.00 improper XC XCB XCB XNS $kimpr 0 180.00 improper XH X X XCE $kimpr 0 0.0000 !added for h's in improper XH X X XCF $kimpr 0 0.0000 !base planes (GMC) improper XC2 X X XCH $kimpr 0 35.2600 improper XC3 X X XCH $kimpr 0 35.2600 ! ADDED WITHOUT CHECKING improper XOH X X XCH $kimpr 0 35.2600 improper XOS X X XCH $kimpr 0 35.2600 improper XCH XOS YC2 XNS $kimpr 0 35.2600 improper XCH XOS XC2 XNS $kimpr 0 35.2600 improper XCH XOS XCH XNS $kimpr 0 35.2600 improper XCH XOS XC2 XNH2E $kimpr 0 35.2600 improper XCH XOS XCH XNH2E $kimpr 0 35.2600 improper XH X X XNA $kimpr 0 0.0000 ! URA improper XH X X XNS $kimpr 0 0.0000 ! INFERENCE improper XH2 X X XN2 $kimpr 0 0.0000 improper XC X X XCB $kimpr 0 0.0000 ! PLANAR IMPROPERS FROM URA FIT improper XC X X XCS $kimpr 0 0.0000 ! (OR INFERRED FROM IT) improper XC X X XCF $kimpr 0 0.0000 improper XC X X XO $kimpr 0 0.0000 ! URA improper XC X X XNC $kimpr 0 0.0000 improper XC X X XNS $kimpr 0 0.0000 improper XCA X X XCB $kimpr 0 0.0000 improper XCA X X XNC $kimpr 0 0.0000 improper XCE X X XNC $kimpr 0 0.0000 improper XCA X X XN2 $kimpr 0 0.0000 improper XCA X X XNS $kimpr 0 0.0000 improper XCB X X XCE $kimpr 0 0.0000 improper XCB X X XNA $kimpr 0 0.0000 improper XCB X X XNB $kimpr 0 0.0000 improper XCB X X XNC $kimpr 0 0.0000 improper XCB X X XNS $kimpr 0 0.0000 improper XCF X X XNC $kimpr 0 0.0000 improper XCF X X XNA $kimpr 0 0.0000 improper XCH X X XNS $kimpr 0 0.0000 !increased from 40 improper XC3 X X XCS $kimpr 0 0.0000 !to 80 for planarity improper XNB X X XNS $kimpr 0 0.0000 improper XBR X X XCS $kimpr 0 0.0000 improper X XCA XN2 X $kimpr 2 180.0000 improper X XNS XCE X $kimpr 2 180.0 improper X XNS XCF X $kimpr 2 180.0 improper X XNC XCE X $kimpr 2 180.0 improper X XCF XCF X $kimpr 2 180.0 ! Taken from Rossky Karplus and Rahman BIOPOLY (1979) ! 0.05 ADDED TO RADII TO IMPROVE ON NUCL.ACID STACKING/LN ! ! eps sigma eps(1:4) sigma(1:4) ! the radius is sigma*2^(-5/6) NONBonded XBR 0.8000 3.5636 0.8000 3.5636 NONBonded XC2 0.0900 3.2970 0.0900 3.2970 NONBonded YC2 0.0900 3.2970 0.0900 3.2970 NONBonded XCH 0.0900 3.2970 0.0900 3.2970 NONBonded XH 0.0045 2.6160 0.0045 2.6160 NONBonded YH 0.0045 2.6160 0.0045 2.6160 NONBonded XH2 0.0045 1.6040 0.0045 1.6040 ! ! give it the same as th Hn from RKR NONBonded XHO 0.0045 1.6040 0.0045 1.6040 NONBonded XMG 0.2000 2.8509 0.2000 2.8509 ! G U E S S ! ! THIS STILL IS AN EXTENDED ATOM NONBonded XNH2E 0.1600 3.0291 0.1600 3.0291 NONBonded XNH3 0.1600 2.8591 0.1600 2.8591 NONBonded XNS 0.1600 2.8591 0.1600 2.8591 NONBonded XO2 0.2304 2.7290 0.2304 2.7290 NONBonded XOH 0.2304 2.5508 0.2304 2.5508 NONBonded XOS 0.2304 2.7290 0.2304 2.7290 NONBonded XP 0.5849 3.3854 0.5849 3.3854 NONBonded XSD 0.3515 2.6727 0.3515 2.6727 ! G U E S S !BASES NONBonded XCA 0.0900 3.2970 0.0900 3.2970 NONBonded XCB 0.0900 3.2970 0.0900 3.2970 NONBonded XCE 0.0900 3.2970 0.0900 3.2970 NONBonded XCF 0.0900 3.2970 0.0900 3.2970 NONBonded XCS 0.0900 3.2970 0.0900 3.2970 NONBonded XC3 0.0900 3.2970 0.0900 3.2970 NONBonded XN2 0.1600 2.8591 0.1600 2.8591 NONBonded XNA 0.1600 2.8591 0.1600 2.8591 NONBonded XC 0.0900 3.2970 0.0900 3.2970 NONBonded XO 0.2304 2.7290 0.2304 2.7290 NONBonded XNC 0.1600 2.8591 0.1600 2.8591 NONBonded XNB 0.1600 2.8591 0.1600 2.8591 ! NOTE: the NBFIXES include aliphatic hydrogens !!!!!!!!! check !!! ! the following NBFIXes are for DNA-DNA hydrogen bonding ! terms ! ------1-4------ ! A B A B ! [Kcal/(mol A^12)] [Kcal/(mol A^6)] ! nbfix XHO XO 0.05 0.1 0.05 0.1 nbfix XHO XO2 0.05 0.1 0.05 0.1 nbfix XHO XOS 0.05 0.1 0.05 0.1 nbfix XHO XOH 0.05 0.1 0.05 0.1 nbfix XHO XNB 0.05 0.1 0.05 0.1 nbfix XHO XNC 0.05 0.1 0.05 0.1 nbfix XH XO 0.05 0.1 0.05 0.1 nbfix XH XO2 0.05 0.1 0.05 0.1 nbfix XH XOS 0.05 0.1 0.05 0.1 nbfix XH XOH 0.05 0.1 0.05 0.1 nbfix XH XNB 0.05 0.1 0.05 0.1 nbfix XH XNC 0.05 0.1 0.05 0.1 nbfix XH2 XO 0.05 0.1 0.05 0.1 nbfix XH2 XO2 0.05 0.1 0.05 0.1 nbfix XH2 XOS 0.05 0.1 0.05 0.1 nbfix XH2 XOH 0.05 0.1 0.05 0.1 nbfix XH2 XNB 0.05 0.1 0.05 0.1 nbfix XH2 XNC 0.05 0.1 0.05 0.1 AEXP=4 REXP=6 HAEX=4 AAEX=2 ! "all" possible combinations of HB-pairs in nucleic acids: ! WELL DEPTHS DEEPENED BY 0.5 KCAL TO IMPROVE BASEPAIR ENERGIES /LN ! AND DISTANCES INCREASED BY 0.05 hbond XN* XN* -3.5 3.05 hbond XN* XO* -4.0 2.95 hbond XO* XO* -4.75 2.80 hbond XO* XN* -4.50 2.90 set echo=true end ! @par_axis_3.pro remark para_anis.pro remark molecule for anisotropy set message off echo off end ! BONDS bonds OOO XXX 1000.0 3.00 bonds OOO YYY 1000.0 3.00 bonds OOO ZZZ 1000.0 3.00 ! ANGLES angle XXX OOO YYY 1000.0 90.0 angle XXX OOO ZZZ 1000.0 90.0 angle YYY OOO ZZZ 1000.0 90.0 NONBonded XXX 0.145 3.2072 0.145 3.2072 NONBonded YYY 0.145 3.2072 0.145 3.2072 NONBonded ZZZ 0.145 3.2072 0.145 3.2072 NONBonded OOO 0.145 3.2072 0.145 3.2072 set message on echo on end end evaluate ($knoe = 0.1) {====>} structure !@dna_new.psf PSF 12 !NTITLE REMARKS FILENAME="dna_new.psf" REMARKS =============================================================== REMARKS overall,bonds,angles,improper,vdw,noe,cdih,dipo REMARKS energies: 317.323, 19.3134, 344.507, 4.01637, -346.236, 6.17558, 0.222605, 229.832 REMARKS =============================================================== REMARKS bonds,angles,impropers,noe,cdih,dipo REMARKS rms-d: 4.856097E-03,1.23667,0.25284,2.523207E-02,0.153043,2.55645 REMARKS =============================================================== REMARKS noe, cdih REMARKS violations.: 0, 0 REMARKS =============================================================== REMARKS DATE:29-Sep-00 13:00:47 created by user: clore 758 !NATOM 1 1 CYT H5T XHO 0.250000 1.00800 0 2 1 CYT O5' XOH -0.400000 15.9994 0 3 1 CYT C5' XC2 0.800000E-01 12.0110 0 4 1 CYT H5' XH 0.350000E-01 1.00800 0 5 1 CYT H5'' XH 0.350000E-01 1.00800 0 6 1 CYT C4' XCH 0.650000E-01 12.0110 0 7 1 CYT H4' XH 0.350000E-01 1.00800 0 8 1 CYT O4' XOS -0.300000 15.9994 0 9 1 CYT C1' XCH 0.165000 12.0110 0 10 1 CYT H1' XH 0.350000E-01 1.00800 0 11 1 CYT N1 XNS -0.190000 14.0067 0 12 1 CYT C6 XCF 0.155000 12.0110 0 13 1 CYT H6 XH 0.350000E-01 1.00800 0 14 1 CYT C2 XC 0.300000 12.0110 0 15 1 CYT O2 XO -0.300000 15.9994 0 16 1 CYT N3 XNC -0.280000 14.0067 0 17 1 CYT C4 XCA 0.280000 12.0110 0 18 1 CYT N4 XN2 -0.420000 14.0067 0 19 1 CYT HN' XH2 0.210000 1.00800 0 20 1 CYT HN'' XH2 0.210000 1.00800 0 21 1 CYT C5 XCF -0.350000E-01 12.0110 0 22 1 CYT H5 XH 0.350000E-01 1.00800 0 23 1 CYT C2' YC2 -0.700000E-01 12.0110 0 24 1 CYT H2' YH 0.350000E-01 1.00800 0 25 1 CYT H2'' YH 0.350000E-01 1.00800 0 26 1 CYT C3' XCH -0.350000E-01 12.0110 0 27 1 CYT H3' XH 0.350000E-01 1.00800 0 28 1 CYT O3' XOS -0.360000 15.9994 0 29 2 GUA P XP 1.20000 30.9740 0 30 2 GUA O1P XO2 -0.400000 15.9994 0 31 2 GUA O2P XO2 -0.400000 15.9994 0 32 2 GUA O5' XOS -0.360000 15.9994 0 33 2 GUA C5' XC2 -0.700000E-01 12.0110 0 34 2 GUA H5' XH 0.350000E-01 1.00800 0 35 2 GUA H5'' XH 0.350000E-01 1.00800 0 36 2 GUA C4' XCH 0.650000E-01 12.0110 0 37 2 GUA H4' XH 0.350000E-01 1.00800 0 38 2 GUA O4' XOS -0.300000 15.9994 0 39 2 GUA C1' XCH 0.165000 12.0110 0 40 2 GUA H1' XH 0.350000E-01 1.00800 0 41 2 GUA N9 XNS -0.190000 14.0067 0 42 2 GUA C4 XCB 0.190000 12.0110 0 43 2 GUA N3 XNC -0.500000 14.0067 0 44 2 GUA C2 XCA 0.500000 12.0110 0 45 2 GUA N2 XN2 -0.420000 14.0067 0 46 2 GUA HN' XH2 0.210000 1.00800 0 47 2 GUA HN'' XH2 0.210000 1.00800 0 48 2 GUA N1 XNA -0.260000 14.0067 0 49 2 GUA H1 XH 0.260000 1.00800 0 50 2 GUA C6 XC 0.300000 12.0110 0 51 2 GUA O6 XO -0.300000 15.9994 0 52 2 GUA C5 XCB 0.200000E-01 12.0110 0 53 2 GUA N7 XNB -0.250000 14.0067 0 54 2 GUA C8 XCE 0.195000 12.0110 0 55 2 GUA H8 XH 0.350000E-01 1.00800 0 56 2 GUA C2' YC2 -0.700000E-01 12.0110 0 57 2 GUA H2' YH 0.350000E-01 1.00800 0 58 2 GUA H2'' YH 0.350000E-01 1.00800 0 59 2 GUA C3' XCH -0.350000E-01 12.0110 0 60 2 GUA H3' XH 0.350000E-01 1.00800 0 61 2 GUA O3' XOS -0.360000 15.9994 0 62 3 CYT P XP 1.20000 30.9740 0 63 3 CYT O1P XO2 -0.400000 15.9994 0 64 3 CYT O2P XO2 -0.400000 15.9994 0 65 3 CYT O5' XOS -0.360000 15.9994 0 66 3 CYT C5' XC2 -0.700000E-01 12.0110 0 67 3 CYT H5' XH 0.350000E-01 1.00800 0 68 3 CYT H5'' XH 0.350000E-01 1.00800 0 69 3 CYT C4' XCH 0.650000E-01 12.0110 0 70 3 CYT H4' XH 0.350000E-01 1.00800 0 71 3 CYT O4' XOS -0.300000 15.9994 0 72 3 CYT C1' XCH 0.165000 12.0110 0 73 3 CYT H1' XH 0.350000E-01 1.00800 0 74 3 CYT N1 XNS -0.190000 14.0067 0 75 3 CYT C6 XCF 0.155000 12.0110 0 76 3 CYT H6 XH 0.350000E-01 1.00800 0 77 3 CYT C2 XC 0.300000 12.0110 0 78 3 CYT O2 XO -0.300000 15.9994 0 79 3 CYT N3 XNC -0.280000 14.0067 0 80 3 CYT C4 XCA 0.280000 12.0110 0 81 3 CYT N4 XN2 -0.420000 14.0067 0 82 3 CYT HN' XH2 0.210000 1.00800 0 83 3 CYT HN'' XH2 0.210000 1.00800 0 84 3 CYT C5 XCF -0.350000E-01 12.0110 0 85 3 CYT H5 XH 0.350000E-01 1.00800 0 86 3 CYT C2' YC2 -0.700000E-01 12.0110 0 87 3 CYT H2' YH 0.350000E-01 1.00800 0 88 3 CYT H2'' YH 0.350000E-01 1.00800 0 89 3 CYT C3' XCH -0.350000E-01 12.0110 0 90 3 CYT H3' XH 0.350000E-01 1.00800 0 91 3 CYT O3' XOS -0.360000 15.9994 0 92 4 GUA P XP 1.20000 30.9740 0 93 4 GUA O1P XO2 -0.400000 15.9994 0 94 4 GUA O2P XO2 -0.400000 15.9994 0 95 4 GUA O5' XOS -0.360000 15.9994 0 96 4 GUA C5' XC2 -0.700000E-01 12.0110 0 97 4 GUA H5' XH 0.350000E-01 1.00800 0 98 4 GUA H5'' XH 0.350000E-01 1.00800 0 99 4 GUA C4' XCH 0.650000E-01 12.0110 0 100 4 GUA H4' XH 0.350000E-01 1.00800 0 101 4 GUA O4' XOS -0.300000 15.9994 0 102 4 GUA C1' XCH 0.165000 12.0110 0 103 4 GUA H1' XH 0.350000E-01 1.00800 0 104 4 GUA N9 XNS -0.190000 14.0067 0 105 4 GUA C4 XCB 0.190000 12.0110 0 106 4 GUA N3 XNC -0.500000 14.0067 0 107 4 GUA C2 XCA 0.500000 12.0110 0 108 4 GUA N2 XN2 -0.420000 14.0067 0 109 4 GUA HN' XH2 0.210000 1.00800 0 110 4 GUA HN'' XH2 0.210000 1.00800 0 111 4 GUA N1 XNA -0.260000 14.0067 0 112 4 GUA H1 XH 0.260000 1.00800 0 113 4 GUA C6 XC 0.300000 12.0110 0 114 4 GUA O6 XO -0.300000 15.9994 0 115 4 GUA C5 XCB 0.200000E-01 12.0110 0 116 4 GUA N7 XNB -0.250000 14.0067 0 117 4 GUA C8 XCE 0.195000 12.0110 0 118 4 GUA H8 XH 0.350000E-01 1.00800 0 119 4 GUA C2' YC2 -0.700000E-01 12.0110 0 120 4 GUA H2' YH 0.350000E-01 1.00800 0 121 4 GUA H2'' YH 0.350000E-01 1.00800 0 122 4 GUA C3' XCH -0.350000E-01 12.0110 0 123 4 GUA H3' XH 0.350000E-01 1.00800 0 124 4 GUA O3' XOS -0.360000 15.9994 0 125 5 ADE P XP 1.20000 30.9740 0 126 5 ADE O1P XO2 -0.400000 15.9994 0 127 5 ADE O2P XO2 -0.400000 15.9994 0 128 5 ADE O5' XOS -0.360000 15.9994 0 129 5 ADE C5' XC2 -0.700000E-01 12.0110 0 130 5 ADE H5' XH 0.350000E-01 1.00800 0 131 5 ADE H5'' XH 0.350000E-01 1.00800 0 132 5 ADE C4' XCH 0.650000E-01 12.0110 0 133 5 ADE H4' XH 0.350000E-01 1.00800 0 134 5 ADE O4' XOS -0.300000 15.9994 0 135 5 ADE C1' XCH 0.165000 12.0110 0 136 5 ADE H1' XH 0.350000E-01 1.00800 0 137 5 ADE N9 XNS -0.190000 14.0067 0 138 5 ADE C4 XCB 0.190000 12.0110 0 139 5 ADE N3 XNC -0.260000 14.0067 0 140 5 ADE C2 XCE 0.225000 12.0110 0 141 5 ADE H2 XH 0.350000E-01 1.00800 0 142 5 ADE N1 XNC -0.280000 14.0067 0 143 5 ADE C6 XCA 0.280000 12.0110 0 144 5 ADE N6 XN2 -0.420000 14.0067 0 145 5 ADE HN' XH2 0.210000 1.00800 0 146 5 ADE HN'' XH2 0.210000 1.00800 0 147 5 ADE C5 XCB 0.200000E-01 12.0110 0 148 5 ADE N7 XNB -0.250000 14.0067 0 149 5 ADE C8 XCE 0.195000 12.0110 0 150 5 ADE H8 XH 0.350000E-01 1.00800 0 151 5 ADE C2' YC2 -0.700000E-01 12.0110 0 152 5 ADE H2' YH 0.350000E-01 1.00800 0 153 5 ADE H2'' YH 0.350000E-01 1.00800 0 154 5 ADE C3' XCH -0.350000E-01 12.0110 0 155 5 ADE H3' XH 0.350000E-01 1.00800 0 156 5 ADE O3' XOS -0.360000 15.9994 0 157 6 ADE P XP 1.20000 30.9740 0 158 6 ADE O1P XO2 -0.400000 15.9994 0 159 6 ADE O2P XO2 -0.400000 15.9994 0 160 6 ADE O5' XOS -0.360000 15.9994 0 161 6 ADE C5' XC2 -0.700000E-01 12.0110 0 162 6 ADE H5' XH 0.350000E-01 1.00800 0 163 6 ADE H5'' XH 0.350000E-01 1.00800 0 164 6 ADE C4' XCH 0.650000E-01 12.0110 0 165 6 ADE H4' XH 0.350000E-01 1.00800 0 166 6 ADE O4' XOS -0.300000 15.9994 0 167 6 ADE C1' XCH 0.165000 12.0110 0 168 6 ADE H1' XH 0.350000E-01 1.00800 0 169 6 ADE N9 XNS -0.190000 14.0067 0 170 6 ADE C4 XCB 0.190000 12.0110 0 171 6 ADE N3 XNC -0.260000 14.0067 0 172 6 ADE C2 XCE 0.225000 12.0110 0 173 6 ADE H2 XH 0.350000E-01 1.00800 0 174 6 ADE N1 XNC -0.280000 14.0067 0 175 6 ADE C6 XCA 0.280000 12.0110 0 176 6 ADE N6 XN2 -0.420000 14.0067 0 177 6 ADE HN' XH2 0.210000 1.00800 0 178 6 ADE HN'' XH2 0.210000 1.00800 0 179 6 ADE C5 XCB 0.200000E-01 12.0110 0 180 6 ADE N7 XNB -0.250000 14.0067 0 181 6 ADE C8 XCE 0.195000 12.0110 0 182 6 ADE H8 XH 0.350000E-01 1.00800 0 183 6 ADE C2' YC2 -0.700000E-01 12.0110 0 184 6 ADE H2' YH 0.350000E-01 1.00800 0 185 6 ADE H2'' YH 0.350000E-01 1.00800 0 186 6 ADE C3' XCH -0.350000E-01 12.0110 0 187 6 ADE H3' XH 0.350000E-01 1.00800 0 188 6 ADE O3' XOS -0.360000 15.9994 0 189 7 THY P XP 1.20000 30.9740 0 190 7 THY O1P XO2 -0.400000 15.9994 0 191 7 THY O2P XO2 -0.400000 15.9994 0 192 7 THY O5' XOS -0.360000 15.9994 0 193 7 THY C5' XC2 -0.700000E-01 12.0110 0 194 7 THY H5' XH 0.350000E-01 1.00800 0 195 7 THY H5'' XH 0.350000E-01 1.00800 0 196 7 THY C4' XCH 0.650000E-01 12.0110 0 197 7 THY H4' XH 0.350000E-01 1.00800 0 198 7 THY O4' XOS -0.300000 15.9994 0 199 7 THY C1' XCH 0.165000 12.0110 0 200 7 THY H1' XH 0.350000E-01 1.00800 0 201 7 THY N1 XNS -0.190000 14.0067 0 202 7 THY C6 XCF 0.155000 12.0110 0 203 7 THY H6 XH 0.350000E-01 1.00800 0 204 7 THY C2 XC 0.350000 12.0110 0 205 7 THY O2 XO -0.350000 15.9994 0 206 7 THY N3 XNA -0.260000 14.0067 0 207 7 THY H3 XH 0.260000 1.00800 0 208 7 THY C4 XC 0.300000 12.0110 0 209 7 THY O4 XO -0.300000 15.9994 0 210 7 THY C5 XCS -0.350000E-01 12.0110 0 211 7 THY CM XC3 -0.700000E-01 12.0110 0 212 7 THY H51 XH 0.350000E-01 1.00800 0 213 7 THY H52 XH 0.350000E-01 1.00800 0 214 7 THY H53 XH 0.350000E-01 1.00800 0 215 7 THY C2' YC2 -0.700000E-01 12.0110 0 216 7 THY H2' YH 0.350000E-01 1.00800 0 217 7 THY H2'' YH 0.350000E-01 1.00800 0 218 7 THY C3' XCH -0.350000E-01 12.0110 0 219 7 THY H3' XH 0.350000E-01 1.00800 0 220 7 THY O3' XOS -0.360000 15.9994 0 221 8 THY P XP 1.20000 30.9740 0 222 8 THY O1P XO2 -0.400000 15.9994 0 223 8 THY O2P XO2 -0.400000 15.9994 0 224 8 THY O5' XOS -0.360000 15.9994 0 225 8 THY C5' XC2 -0.700000E-01 12.0110 0 226 8 THY H5' XH 0.350000E-01 1.00800 0 227 8 THY H5'' XH 0.350000E-01 1.00800 0 228 8 THY C4' XCH 0.650000E-01 12.0110 0 229 8 THY H4' XH 0.350000E-01 1.00800 0 230 8 THY O4' XOS -0.300000 15.9994 0 231 8 THY C1' XCH 0.165000 12.0110 0 232 8 THY H1' XH 0.350000E-01 1.00800 0 233 8 THY N1 XNS -0.190000 14.0067 0 234 8 THY C6 XCF 0.155000 12.0110 0 235 8 THY H6 XH 0.350000E-01 1.00800 0 236 8 THY C2 XC 0.350000 12.0110 0 237 8 THY O2 XO -0.350000 15.9994 0 238 8 THY N3 XNA -0.260000 14.0067 0 239 8 THY H3 XH 0.260000 1.00800 0 240 8 THY C4 XC 0.300000 12.0110 0 241 8 THY O4 XO -0.300000 15.9994 0 242 8 THY C5 XCS -0.350000E-01 12.0110 0 243 8 THY CM XC3 -0.700000E-01 12.0110 0 244 8 THY H51 XH 0.350000E-01 1.00800 0 245 8 THY H52 XH 0.350000E-01 1.00800 0 246 8 THY H53 XH 0.350000E-01 1.00800 0 247 8 THY C2' YC2 -0.700000E-01 12.0110 0 248 8 THY H2' YH 0.350000E-01 1.00800 0 249 8 THY H2'' YH 0.350000E-01 1.00800 0 250 8 THY C3' XCH -0.350000E-01 12.0110 0 251 8 THY H3' XH 0.350000E-01 1.00800 0 252 8 THY O3' XOS -0.360000 15.9994 0 253 9 CYT P XP 1.20000 30.9740 0 254 9 CYT O1P XO2 -0.400000 15.9994 0 255 9 CYT O2P XO2 -0.400000 15.9994 0 256 9 CYT O5' XOS -0.360000 15.9994 0 257 9 CYT C5' XC2 -0.700000E-01 12.0110 0 258 9 CYT H5' XH 0.350000E-01 1.00800 0 259 9 CYT H5'' XH 0.350000E-01 1.00800 0 260 9 CYT C4' XCH 0.650000E-01 12.0110 0 261 9 CYT H4' XH 0.350000E-01 1.00800 0 262 9 CYT O4' XOS -0.300000 15.9994 0 263 9 CYT C1' XCH 0.165000 12.0110 0 264 9 CYT H1' XH 0.350000E-01 1.00800 0 265 9 CYT N1 XNS -0.190000 14.0067 0 266 9 CYT C6 XCF 0.155000 12.0110 0 267 9 CYT H6 XH 0.350000E-01 1.00800 0 268 9 CYT C2 XC 0.300000 12.0110 0 269 9 CYT O2 XO -0.300000 15.9994 0 270 9 CYT N3 XNC -0.280000 14.0067 0 271 9 CYT C4 XCA 0.280000 12.0110 0 272 9 CYT N4 XN2 -0.420000 14.0067 0 273 9 CYT HN' XH2 0.210000 1.00800 0 274 9 CYT HN'' XH2 0.210000 1.00800 0 275 9 CYT C5 XCF -0.350000E-01 12.0110 0 276 9 CYT H5 XH 0.350000E-01 1.00800 0 277 9 CYT C2' YC2 -0.700000E-01 12.0110 0 278 9 CYT H2' YH 0.350000E-01 1.00800 0 279 9 CYT H2'' YH 0.350000E-01 1.00800 0 280 9 CYT C3' XCH -0.350000E-01 12.0110 0 281 9 CYT H3' XH 0.350000E-01 1.00800 0 282 9 CYT O3' XOS -0.360000 15.9994 0 283 10 GUA P XP 1.20000 30.9740 0 284 10 GUA O1P XO2 -0.400000 15.9994 0 285 10 GUA O2P XO2 -0.400000 15.9994 0 286 10 GUA O5' XOS -0.360000 15.9994 0 287 10 GUA C5' XC2 -0.700000E-01 12.0110 0 288 10 GUA H5' XH 0.350000E-01 1.00800 0 289 10 GUA H5'' XH 0.350000E-01 1.00800 0 290 10 GUA C4' XCH 0.650000E-01 12.0110 0 291 10 GUA H4' XH 0.350000E-01 1.00800 0 292 10 GUA O4' XOS -0.300000 15.9994 0 293 10 GUA C1' XCH 0.165000 12.0110 0 294 10 GUA H1' XH 0.350000E-01 1.00800 0 295 10 GUA N9 XNS -0.190000 14.0067 0 296 10 GUA C4 XCB 0.190000 12.0110 0 297 10 GUA N3 XNC -0.500000 14.0067 0 298 10 GUA C2 XCA 0.500000 12.0110 0 299 10 GUA N2 XN2 -0.420000 14.0067 0 300 10 GUA HN' XH2 0.210000 1.00800 0 301 10 GUA HN'' XH2 0.210000 1.00800 0 302 10 GUA N1 XNA -0.260000 14.0067 0 303 10 GUA H1 XH 0.260000 1.00800 0 304 10 GUA C6 XC 0.300000 12.0110 0 305 10 GUA O6 XO -0.300000 15.9994 0 306 10 GUA C5 XCB 0.200000E-01 12.0110 0 307 10 GUA N7 XNB -0.250000 14.0067 0 308 10 GUA C8 XCE 0.195000 12.0110 0 309 10 GUA H8 XH 0.350000E-01 1.00800 0 310 10 GUA C2' YC2 -0.700000E-01 12.0110 0 311 10 GUA H2' YH 0.350000E-01 1.00800 0 312 10 GUA H2'' YH 0.350000E-01 1.00800 0 313 10 GUA C3' XCH -0.350000E-01 12.0110 0 314 10 GUA H3' XH 0.350000E-01 1.00800 0 315 10 GUA O3' XOS -0.360000 15.9994 0 316 11 CYT P XP 1.20000 30.9740 0 317 11 CYT O1P XO2 -0.400000 15.9994 0 318 11 CYT O2P XO2 -0.400000 15.9994 0 319 11 CYT O5' XOS -0.360000 15.9994 0 320 11 CYT C5' XC2 -0.700000E-01 12.0110 0 321 11 CYT H5' XH 0.350000E-01 1.00800 0 322 11 CYT H5'' XH 0.350000E-01 1.00800 0 323 11 CYT C4' XCH 0.650000E-01 12.0110 0 324 11 CYT H4' XH 0.350000E-01 1.00800 0 325 11 CYT O4' XOS -0.300000 15.9994 0 326 11 CYT C1' XCH 0.165000 12.0110 0 327 11 CYT H1' XH 0.350000E-01 1.00800 0 328 11 CYT N1 XNS -0.190000 14.0067 0 329 11 CYT C6 XCF 0.155000 12.0110 0 330 11 CYT H6 XH 0.350000E-01 1.00800 0 331 11 CYT C2 XC 0.300000 12.0110 0 332 11 CYT O2 XO -0.300000 15.9994 0 333 11 CYT N3 XNC -0.280000 14.0067 0 334 11 CYT C4 XCA 0.280000 12.0110 0 335 11 CYT N4 XN2 -0.420000 14.0067 0 336 11 CYT HN' XH2 0.210000 1.00800 0 337 11 CYT HN'' XH2 0.210000 1.00800 0 338 11 CYT C5 XCF -0.350000E-01 12.0110 0 339 11 CYT H5 XH 0.350000E-01 1.00800 0 340 11 CYT C2' YC2 -0.700000E-01 12.0110 0 341 11 CYT H2' YH 0.350000E-01 1.00800 0 342 11 CYT H2'' YH 0.350000E-01 1.00800 0 343 11 CYT C3' XCH -0.350000E-01 12.0110 0 344 11 CYT H3' XH 0.350000E-01 1.00800 0 345 11 CYT O3' XOS -0.360000 15.9994 0 346 12 GUA P XP 1.20000 30.9740 0 347 12 GUA O1P XO2 -0.400000 15.9994 0 348 12 GUA O2P XO2 -0.400000 15.9994 0 349 12 GUA O5' XOS -0.360000 15.9994 0 350 12 GUA C5' XC2 -0.700000E-01 12.0110 0 351 12 GUA H5' XH 0.350000E-01 1.00800 0 352 12 GUA H5'' XH 0.350000E-01 1.00800 0 353 12 GUA C4' XCH 0.650000E-01 12.0110 0 354 12 GUA H4' XH 0.350000E-01 1.00800 0 355 12 GUA O4' XOS -0.300000 15.9994 0 356 12 GUA C1' XCH 0.165000 12.0110 0 357 12 GUA H1' XH 0.350000E-01 1.00800 0 358 12 GUA N9 XNS -0.190000 14.0067 0 359 12 GUA C4 XCB 0.190000 12.0110 0 360 12 GUA N3 XNC -0.500000 14.0067 0 361 12 GUA C2 XCA 0.500000 12.0110 0 362 12 GUA N2 XN2 -0.420000 14.0067 0 363 12 GUA HN' XH2 0.210000 1.00800 0 364 12 GUA HN'' XH2 0.210000 1.00800 0 365 12 GUA N1 XNA -0.260000 14.0067 0 366 12 GUA H1 XH 0.260000 1.00800 0 367 12 GUA C6 XC 0.300000 12.0110 0 368 12 GUA O6 XO -0.300000 15.9994 0 369 12 GUA C5 XCB 0.200000E-01 12.0110 0 370 12 GUA N7 XNB -0.250000 14.0067 0 371 12 GUA C8 XCE 0.195000 12.0110 0 372 12 GUA H8 XH 0.350000E-01 1.00800 0 373 12 GUA C2' YC2 -0.700000E-01 12.0110 0 374 12 GUA H2' YH 0.350000E-01 1.00800 0 375 12 GUA H2'' YH 0.350000E-01 1.00800 0 376 12 GUA C3' XCH 0.115000 12.0110 0 377 12 GUA H3' XH 0.350000E-01 1.00800 0 378 12 GUA O3' XOH -0.400000 15.9994 0 379 12 GUA H3T XHO 0.250000 1.00800 0 380 13 CYT H5T XHO 0.250000 1.00800 0 381 13 CYT O5' XOH -0.400000 15.9994 0 382 13 CYT C5' XC2 0.800000E-01 12.0110 0 383 13 CYT H5' XH 0.350000E-01 1.00800 0 384 13 CYT H5'' XH 0.350000E-01 1.00800 0 385 13 CYT C4' XCH 0.650000E-01 12.0110 0 386 13 CYT H4' XH 0.350000E-01 1.00800 0 387 13 CYT O4' XOS -0.300000 15.9994 0 388 13 CYT C1' XCH 0.165000 12.0110 0 389 13 CYT H1' XH 0.350000E-01 1.00800 0 390 13 CYT N1 XNS -0.190000 14.0067 0 391 13 CYT C6 XCF 0.155000 12.0110 0 392 13 CYT H6 XH 0.350000E-01 1.00800 0 393 13 CYT C2 XC 0.300000 12.0110 0 394 13 CYT O2 XO -0.300000 15.9994 0 395 13 CYT N3 XNC -0.280000 14.0067 0 396 13 CYT C4 XCA 0.280000 12.0110 0 397 13 CYT N4 XN2 -0.420000 14.0067 0 398 13 CYT HN' XH2 0.210000 1.00800 0 399 13 CYT HN'' XH2 0.210000 1.00800 0 400 13 CYT C5 XCF -0.350000E-01 12.0110 0 401 13 CYT H5 XH 0.350000E-01 1.00800 0 402 13 CYT C2' YC2 -0.700000E-01 12.0110 0 403 13 CYT H2' YH 0.350000E-01 1.00800 0 404 13 CYT H2'' YH 0.350000E-01 1.00800 0 405 13 CYT C3' XCH -0.350000E-01 12.0110 0 406 13 CYT H3' XH 0.350000E-01 1.00800 0 407 13 CYT O3' XOS -0.360000 15.9994 0 408 14 GUA P XP 1.20000 30.9740 0 409 14 GUA O1P XO2 -0.400000 15.9994 0 410 14 GUA O2P XO2 -0.400000 15.9994 0 411 14 GUA O5' XOS -0.360000 15.9994 0 412 14 GUA C5' XC2 -0.700000E-01 12.0110 0 413 14 GUA H5' XH 0.350000E-01 1.00800 0 414 14 GUA H5'' XH 0.350000E-01 1.00800 0 415 14 GUA C4' XCH 0.650000E-01 12.0110 0 416 14 GUA H4' XH 0.350000E-01 1.00800 0 417 14 GUA O4' XOS -0.300000 15.9994 0 418 14 GUA C1' XCH 0.165000 12.0110 0 419 14 GUA H1' XH 0.350000E-01 1.00800 0 420 14 GUA N9 XNS -0.190000 14.0067 0 421 14 GUA C4 XCB 0.190000 12.0110 0 422 14 GUA N3 XNC -0.500000 14.0067 0 423 14 GUA C2 XCA 0.500000 12.0110 0 424 14 GUA N2 XN2 -0.420000 14.0067 0 425 14 GUA HN' XH2 0.210000 1.00800 0 426 14 GUA HN'' XH2 0.210000 1.00800 0 427 14 GUA N1 XNA -0.260000 14.0067 0 428 14 GUA H1 XH 0.260000 1.00800 0 429 14 GUA C6 XC 0.300000 12.0110 0 430 14 GUA O6 XO -0.300000 15.9994 0 431 14 GUA C5 XCB 0.200000E-01 12.0110 0 432 14 GUA N7 XNB -0.250000 14.0067 0 433 14 GUA C8 XCE 0.195000 12.0110 0 434 14 GUA H8 XH 0.350000E-01 1.00800 0 435 14 GUA C2' YC2 -0.700000E-01 12.0110 0 436 14 GUA H2' YH 0.350000E-01 1.00800 0 437 14 GUA H2'' YH 0.350000E-01 1.00800 0 438 14 GUA C3' XCH -0.350000E-01 12.0110 0 439 14 GUA H3' XH 0.350000E-01 1.00800 0 440 14 GUA O3' XOS -0.360000 15.9994 0 441 15 CYT P XP 1.20000 30.9740 0 442 15 CYT O1P XO2 -0.400000 15.9994 0 443 15 CYT O2P XO2 -0.400000 15.9994 0 444 15 CYT O5' XOS -0.360000 15.9994 0 445 15 CYT C5' XC2 -0.700000E-01 12.0110 0 446 15 CYT H5' XH 0.350000E-01 1.00800 0 447 15 CYT H5'' XH 0.350000E-01 1.00800 0 448 15 CYT C4' XCH 0.650000E-01 12.0110 0 449 15 CYT H4' XH 0.350000E-01 1.00800 0 450 15 CYT O4' XOS -0.300000 15.9994 0 451 15 CYT C1' XCH 0.165000 12.0110 0 452 15 CYT H1' XH 0.350000E-01 1.00800 0 453 15 CYT N1 XNS -0.190000 14.0067 0 454 15 CYT C6 XCF 0.155000 12.0110 0 455 15 CYT H6 XH 0.350000E-01 1.00800 0 456 15 CYT C2 XC 0.300000 12.0110 0 457 15 CYT O2 XO -0.300000 15.9994 0 458 15 CYT N3 XNC -0.280000 14.0067 0 459 15 CYT C4 XCA 0.280000 12.0110 0 460 15 CYT N4 XN2 -0.420000 14.0067 0 461 15 CYT HN' XH2 0.210000 1.00800 0 462 15 CYT HN'' XH2 0.210000 1.00800 0 463 15 CYT C5 XCF -0.350000E-01 12.0110 0 464 15 CYT H5 XH 0.350000E-01 1.00800 0 465 15 CYT C2' YC2 -0.700000E-01 12.0110 0 466 15 CYT H2' YH 0.350000E-01 1.00800 0 467 15 CYT H2'' YH 0.350000E-01 1.00800 0 468 15 CYT C3' XCH -0.350000E-01 12.0110 0 469 15 CYT H3' XH 0.350000E-01 1.00800 0 470 15 CYT O3' XOS -0.360000 15.9994 0 471 16 GUA P XP 1.20000 30.9740 0 472 16 GUA O1P XO2 -0.400000 15.9994 0 473 16 GUA O2P XO2 -0.400000 15.9994 0 474 16 GUA O5' XOS -0.360000 15.9994 0 475 16 GUA C5' XC2 -0.700000E-01 12.0110 0 476 16 GUA H5' XH 0.350000E-01 1.00800 0 477 16 GUA H5'' XH 0.350000E-01 1.00800 0 478 16 GUA C4' XCH 0.650000E-01 12.0110 0 479 16 GUA H4' XH 0.350000E-01 1.00800 0 480 16 GUA O4' XOS -0.300000 15.9994 0 481 16 GUA C1' XCH 0.165000 12.0110 0 482 16 GUA H1' XH 0.350000E-01 1.00800 0 483 16 GUA N9 XNS -0.190000 14.0067 0 484 16 GUA C4 XCB 0.190000 12.0110 0 485 16 GUA N3 XNC -0.500000 14.0067 0 486 16 GUA C2 XCA 0.500000 12.0110 0 487 16 GUA N2 XN2 -0.420000 14.0067 0 488 16 GUA HN' XH2 0.210000 1.00800 0 489 16 GUA HN'' XH2 0.210000 1.00800 0 490 16 GUA N1 XNA -0.260000 14.0067 0 491 16 GUA H1 XH 0.260000 1.00800 0 492 16 GUA C6 XC 0.300000 12.0110 0 493 16 GUA O6 XO -0.300000 15.9994 0 494 16 GUA C5 XCB 0.200000E-01 12.0110 0 495 16 GUA N7 XNB -0.250000 14.0067 0 496 16 GUA C8 XCE 0.195000 12.0110 0 497 16 GUA H8 XH 0.350000E-01 1.00800 0 498 16 GUA C2' YC2 -0.700000E-01 12.0110 0 499 16 GUA H2' YH 0.350000E-01 1.00800 0 500 16 GUA H2'' YH 0.350000E-01 1.00800 0 501 16 GUA C3' XCH -0.350000E-01 12.0110 0 502 16 GUA H3' XH 0.350000E-01 1.00800 0 503 16 GUA O3' XOS -0.360000 15.9994 0 504 17 ADE P XP 1.20000 30.9740 0 505 17 ADE O1P XO2 -0.400000 15.9994 0 506 17 ADE O2P XO2 -0.400000 15.9994 0 507 17 ADE O5' XOS -0.360000 15.9994 0 508 17 ADE C5' XC2 -0.700000E-01 12.0110 0 509 17 ADE H5' XH 0.350000E-01 1.00800 0 510 17 ADE H5'' XH 0.350000E-01 1.00800 0 511 17 ADE C4' XCH 0.650000E-01 12.0110 0 512 17 ADE H4' XH 0.350000E-01 1.00800 0 513 17 ADE O4' XOS -0.300000 15.9994 0 514 17 ADE C1' XCH 0.165000 12.0110 0 515 17 ADE H1' XH 0.350000E-01 1.00800 0 516 17 ADE N9 XNS -0.190000 14.0067 0 517 17 ADE C4 XCB 0.190000 12.0110 0 518 17 ADE N3 XNC -0.260000 14.0067 0 519 17 ADE C2 XCE 0.225000 12.0110 0 520 17 ADE H2 XH 0.350000E-01 1.00800 0 521 17 ADE N1 XNC -0.280000 14.0067 0 522 17 ADE C6 XCA 0.280000 12.0110 0 523 17 ADE N6 XN2 -0.420000 14.0067 0 524 17 ADE HN' XH2 0.210000 1.00800 0 525 17 ADE HN'' XH2 0.210000 1.00800 0 526 17 ADE C5 XCB 0.200000E-01 12.0110 0 527 17 ADE N7 XNB -0.250000 14.0067 0 528 17 ADE C8 XCE 0.195000 12.0110 0 529 17 ADE H8 XH 0.350000E-01 1.00800 0 530 17 ADE C2' YC2 -0.700000E-01 12.0110 0 531 17 ADE H2' YH 0.350000E-01 1.00800 0 532 17 ADE H2'' YH 0.350000E-01 1.00800 0 533 17 ADE C3' XCH -0.350000E-01 12.0110 0 534 17 ADE H3' XH 0.350000E-01 1.00800 0 535 17 ADE O3' XOS -0.360000 15.9994 0 536 18 ADE P XP 1.20000 30.9740 0 537 18 ADE O1P XO2 -0.400000 15.9994 0 538 18 ADE O2P XO2 -0.400000 15.9994 0 539 18 ADE O5' XOS -0.360000 15.9994 0 540 18 ADE C5' XC2 -0.700000E-01 12.0110 0 541 18 ADE H5' XH 0.350000E-01 1.00800 0 542 18 ADE H5'' XH 0.350000E-01 1.00800 0 543 18 ADE C4' XCH 0.650000E-01 12.0110 0 544 18 ADE H4' XH 0.350000E-01 1.00800 0 545 18 ADE O4' XOS -0.300000 15.9994 0 546 18 ADE C1' XCH 0.165000 12.0110 0 547 18 ADE H1' XH 0.350000E-01 1.00800 0 548 18 ADE N9 XNS -0.190000 14.0067 0 549 18 ADE C4 XCB 0.190000 12.0110 0 550 18 ADE N3 XNC -0.260000 14.0067 0 551 18 ADE C2 XCE 0.225000 12.0110 0 552 18 ADE H2 XH 0.350000E-01 1.00800 0 553 18 ADE N1 XNC -0.280000 14.0067 0 554 18 ADE C6 XCA 0.280000 12.0110 0 555 18 ADE N6 XN2 -0.420000 14.0067 0 556 18 ADE HN' XH2 0.210000 1.00800 0 557 18 ADE HN'' XH2 0.210000 1.00800 0 558 18 ADE C5 XCB 0.200000E-01 12.0110 0 559 18 ADE N7 XNB -0.250000 14.0067 0 560 18 ADE C8 XCE 0.195000 12.0110 0 561 18 ADE H8 XH 0.350000E-01 1.00800 0 562 18 ADE C2' YC2 -0.700000E-01 12.0110 0 563 18 ADE H2' YH 0.350000E-01 1.00800 0 564 18 ADE H2'' YH 0.350000E-01 1.00800 0 565 18 ADE C3' XCH -0.350000E-01 12.0110 0 566 18 ADE H3' XH 0.350000E-01 1.00800 0 567 18 ADE O3' XOS -0.360000 15.9994 0 568 19 THY P XP 1.20000 30.9740 0 569 19 THY O1P XO2 -0.400000 15.9994 0 570 19 THY O2P XO2 -0.400000 15.9994 0 571 19 THY O5' XOS -0.360000 15.9994 0 572 19 THY C5' XC2 -0.700000E-01 12.0110 0 573 19 THY H5' XH 0.350000E-01 1.00800 0 574 19 THY H5'' XH 0.350000E-01 1.00800 0 575 19 THY C4' XCH 0.650000E-01 12.0110 0 576 19 THY H4' XH 0.350000E-01 1.00800 0 577 19 THY O4' XOS -0.300000 15.9994 0 578 19 THY C1' XCH 0.165000 12.0110 0 579 19 THY H1' XH 0.350000E-01 1.00800 0 580 19 THY N1 XNS -0.190000 14.0067 0 581 19 THY C6 XCF 0.155000 12.0110 0 582 19 THY H6 XH 0.350000E-01 1.00800 0 583 19 THY C2 XC 0.350000 12.0110 0 584 19 THY O2 XO -0.350000 15.9994 0 585 19 THY N3 XNA -0.260000 14.0067 0 586 19 THY H3 XH 0.260000 1.00800 0 587 19 THY C4 XC 0.300000 12.0110 0 588 19 THY O4 XO -0.300000 15.9994 0 589 19 THY C5 XCS -0.350000E-01 12.0110 0 590 19 THY CM XC3 -0.700000E-01 12.0110 0 591 19 THY H51 XH 0.350000E-01 1.00800 0 592 19 THY H52 XH 0.350000E-01 1.00800 0 593 19 THY H53 XH 0.350000E-01 1.00800 0 594 19 THY C2' YC2 -0.700000E-01 12.0110 0 595 19 THY H2' YH 0.350000E-01 1.00800 0 596 19 THY H2'' YH 0.350000E-01 1.00800 0 597 19 THY C3' XCH -0.350000E-01 12.0110 0 598 19 THY H3' XH 0.350000E-01 1.00800 0 599 19 THY O3' XOS -0.360000 15.9994 0 600 20 THY P XP 1.20000 30.9740 0 601 20 THY O1P XO2 -0.400000 15.9994 0 602 20 THY O2P XO2 -0.400000 15.9994 0 603 20 THY O5' XOS -0.360000 15.9994 0 604 20 THY C5' XC2 -0.700000E-01 12.0110 0 605 20 THY H5' XH 0.350000E-01 1.00800 0 606 20 THY H5'' XH 0.350000E-01 1.00800 0 607 20 THY C4' XCH 0.650000E-01 12.0110 0 608 20 THY H4' XH 0.350000E-01 1.00800 0 609 20 THY O4' XOS -0.300000 15.9994 0 610 20 THY C1' XCH 0.165000 12.0110 0 611 20 THY H1' XH 0.350000E-01 1.00800 0 612 20 THY N1 XNS -0.190000 14.0067 0 613 20 THY C6 XCF 0.155000 12.0110 0 614 20 THY H6 XH 0.350000E-01 1.00800 0 615 20 THY C2 XC 0.350000 12.0110 0 616 20 THY O2 XO -0.350000 15.9994 0 617 20 THY N3 XNA -0.260000 14.0067 0 618 20 THY H3 XH 0.260000 1.00800 0 619 20 THY C4 XC 0.300000 12.0110 0 620 20 THY O4 XO -0.300000 15.9994 0 621 20 THY C5 XCS -0.350000E-01 12.0110 0 622 20 THY CM XC3 -0.700000E-01 12.0110 0 623 20 THY H51 XH 0.350000E-01 1.00800 0 624 20 THY H52 XH 0.350000E-01 1.00800 0 625 20 THY H53 XH 0.350000E-01 1.00800 0 626 20 THY C2' YC2 -0.700000E-01 12.0110 0 627 20 THY H2' YH 0.350000E-01 1.00800 0 628 20 THY H2'' YH 0.350000E-01 1.00800 0 629 20 THY C3' XCH -0.350000E-01 12.0110 0 630 20 THY H3' XH 0.350000E-01 1.00800 0 631 20 THY O3' XOS -0.360000 15.9994 0 632 21 CYT P XP 1.20000 30.9740 0 633 21 CYT O1P XO2 -0.400000 15.9994 0 634 21 CYT O2P XO2 -0.400000 15.9994 0 635 21 CYT O5' XOS -0.360000 15.9994 0 636 21 CYT C5' XC2 -0.700000E-01 12.0110 0 637 21 CYT H5' XH 0.350000E-01 1.00800 0 638 21 CYT H5'' XH 0.350000E-01 1.00800 0 639 21 CYT C4' XCH 0.650000E-01 12.0110 0 640 21 CYT H4' XH 0.350000E-01 1.00800 0 641 21 CYT O4' XOS -0.300000 15.9994 0 642 21 CYT C1' XCH 0.165000 12.0110 0 643 21 CYT H1' XH 0.350000E-01 1.00800 0 644 21 CYT N1 XNS -0.190000 14.0067 0 645 21 CYT C6 XCF 0.155000 12.0110 0 646 21 CYT H6 XH 0.350000E-01 1.00800 0 647 21 CYT C2 XC 0.300000 12.0110 0 648 21 CYT O2 XO -0.300000 15.9994 0 649 21 CYT N3 XNC -0.280000 14.0067 0 650 21 CYT C4 XCA 0.280000 12.0110 0 651 21 CYT N4 XN2 -0.420000 14.0067 0 652 21 CYT HN' XH2 0.210000 1.00800 0 653 21 CYT HN'' XH2 0.210000 1.00800 0 654 21 CYT C5 XCF -0.350000E-01 12.0110 0 655 21 CYT H5 XH 0.350000E-01 1.00800 0 656 21 CYT C2' YC2 -0.700000E-01 12.0110 0 657 21 CYT H2' YH 0.350000E-01 1.00800 0 658 21 CYT H2'' YH 0.350000E-01 1.00800 0 659 21 CYT C3' XCH -0.350000E-01 12.0110 0 660 21 CYT H3' XH 0.350000E-01 1.00800 0 661 21 CYT O3' XOS -0.360000 15.9994 0 662 22 GUA P XP 1.20000 30.9740 0 663 22 GUA O1P XO2 -0.400000 15.9994 0 664 22 GUA O2P XO2 -0.400000 15.9994 0 665 22 GUA O5' XOS -0.360000 15.9994 0 666 22 GUA C5' XC2 -0.700000E-01 12.0110 0 667 22 GUA H5' XH 0.350000E-01 1.00800 0 668 22 GUA H5'' XH 0.350000E-01 1.00800 0 669 22 GUA C4' XCH 0.650000E-01 12.0110 0 670 22 GUA H4' XH 0.350000E-01 1.00800 0 671 22 GUA O4' XOS -0.300000 15.9994 0 672 22 GUA C1' XCH 0.165000 12.0110 0 673 22 GUA H1' XH 0.350000E-01 1.00800 0 674 22 GUA N9 XNS -0.190000 14.0067 0 675 22 GUA C4 XCB 0.190000 12.0110 0 676 22 GUA N3 XNC -0.500000 14.0067 0 677 22 GUA C2 XCA 0.500000 12.0110 0 678 22 GUA N2 XN2 -0.420000 14.0067 0 679 22 GUA HN' XH2 0.210000 1.00800 0 680 22 GUA HN'' XH2 0.210000 1.00800 0 681 22 GUA N1 XNA -0.260000 14.0067 0 682 22 GUA H1 XH 0.260000 1.00800 0 683 22 GUA C6 XC 0.300000 12.0110 0 684 22 GUA O6 XO -0.300000 15.9994 0 685 22 GUA C5 XCB 0.200000E-01 12.0110 0 686 22 GUA N7 XNB -0.250000 14.0067 0 687 22 GUA C8 XCE 0.195000 12.0110 0 688 22 GUA H8 XH 0.350000E-01 1.00800 0 689 22 GUA C2' YC2 -0.700000E-01 12.0110 0 690 22 GUA H2' YH 0.350000E-01 1.00800 0 691 22 GUA H2'' YH 0.350000E-01 1.00800 0 692 22 GUA C3' XCH -0.350000E-01 12.0110 0 693 22 GUA H3' XH 0.350000E-01 1.00800 0 694 22 GUA O3' XOS -0.360000 15.9994 0 695 23 CYT P XP 1.20000 30.9740 0 696 23 CYT O1P XO2 -0.400000 15.9994 0 697 23 CYT O2P XO2 -0.400000 15.9994 0 698 23 CYT O5' XOS -0.360000 15.9994 0 699 23 CYT C5' XC2 -0.700000E-01 12.0110 0 700 23 CYT H5' XH 0.350000E-01 1.00800 0 701 23 CYT H5'' XH 0.350000E-01 1.00800 0 702 23 CYT C4' XCH 0.650000E-01 12.0110 0 703 23 CYT H4' XH 0.350000E-01 1.00800 0 704 23 CYT O4' XOS -0.300000 15.9994 0 705 23 CYT C1' XCH 0.165000 12.0110 0 706 23 CYT H1' XH 0.350000E-01 1.00800 0 707 23 CYT N1 XNS -0.190000 14.0067 0 708 23 CYT C6 XCF 0.155000 12.0110 0 709 23 CYT H6 XH 0.350000E-01 1.00800 0 710 23 CYT C2 XC 0.300000 12.0110 0 711 23 CYT O2 XO -0.300000 15.9994 0 712 23 CYT N3 XNC -0.280000 14.0067 0 713 23 CYT C4 XCA 0.280000 12.0110 0 714 23 CYT N4 XN2 -0.420000 14.0067 0 715 23 CYT HN' XH2 0.210000 1.00800 0 716 23 CYT HN'' XH2 0.210000 1.00800 0 717 23 CYT C5 XCF -0.350000E-01 12.0110 0 718 23 CYT H5 XH 0.350000E-01 1.00800 0 719 23 CYT C2' YC2 -0.700000E-01 12.0110 0 720 23 CYT H2' YH 0.350000E-01 1.00800 0 721 23 CYT H2'' YH 0.350000E-01 1.00800 0 722 23 CYT C3' XCH -0.350000E-01 12.0110 0 723 23 CYT H3' XH 0.350000E-01 1.00800 0 724 23 CYT O3' XOS -0.360000 15.9994 0 725 24 GUA P XP 1.20000 30.9740 0 726 24 GUA O1P XO2 -0.400000 15.9994 0 727 24 GUA O2P XO2 -0.400000 15.9994 0 728 24 GUA O5' XOS -0.360000 15.9994 0 729 24 GUA C5' XC2 -0.700000E-01 12.0110 0 730 24 GUA H5' XH 0.350000E-01 1.00800 0 731 24 GUA H5'' XH 0.350000E-01 1.00800 0 732 24 GUA C4' XCH 0.650000E-01 12.0110 0 733 24 GUA H4' XH 0.350000E-01 1.00800 0 734 24 GUA O4' XOS -0.300000 15.9994 0 735 24 GUA C1' XCH 0.165000 12.0110 0 736 24 GUA H1' XH 0.350000E-01 1.00800 0 737 24 GUA N9 XNS -0.190000 14.0067 0 738 24 GUA C4 XCB 0.190000 12.0110 0 739 24 GUA N3 XNC -0.500000 14.0067 0 740 24 GUA C2 XCA 0.500000 12.0110 0 741 24 GUA N2 XN2 -0.420000 14.0067 0 742 24 GUA HN' XH2 0.210000 1.00800 0 743 24 GUA HN'' XH2 0.210000 1.00800 0 744 24 GUA N1 XNA -0.260000 14.0067 0 745 24 GUA H1 XH 0.260000 1.00800 0 746 24 GUA C6 XC 0.300000 12.0110 0 747 24 GUA O6 XO -0.300000 15.9994 0 748 24 GUA C5 XCB 0.200000E-01 12.0110 0 749 24 GUA N7 XNB -0.250000 14.0067 0 750 24 GUA C8 XCE 0.195000 12.0110 0 751 24 GUA H8 XH 0.350000E-01 1.00800 0 752 24 GUA C2' YC2 -0.700000E-01 12.0110 0 753 24 GUA H2' YH 0.350000E-01 1.00800 0 754 24 GUA H2'' YH 0.350000E-01 1.00800 0 755 24 GUA C3' XCH 0.115000 12.0110 0 756 24 GUA H3' XH 0.350000E-01 1.00800 0 757 24 GUA O3' XOH -0.400000 15.9994 0 758 24 GUA H3T XHO 0.250000 1.00800 0 816 !NBOND: bonds 2 3 3 6 6 8 6 26 8 9 9 11 11 14 11 12 14 15 14 16 16 17 17 18 18 19 18 20 17 21 21 12 26 28 9 10 26 27 6 7 3 4 3 5 21 22 12 13 1 2 29 30 29 31 29 32 32 33 33 36 36 38 36 59 38 39 39 41 41 42 41 54 42 43 42 52 43 44 44 45 44 48 45 46 45 47 48 49 48 50 50 51 50 52 52 53 53 54 59 61 39 40 59 60 36 37 33 34 33 35 54 55 28 29 62 63 62 64 62 65 65 66 66 69 69 71 69 89 71 72 72 74 74 77 74 75 77 78 77 79 79 80 80 81 81 82 81 83 80 84 84 75 89 91 72 73 89 90 69 70 66 67 66 68 84 85 75 76 61 62 92 93 92 94 92 95 95 96 96 99 99 101 99 122 101 102 102 104 104 105 104 117 105 106 105 115 106 107 107 108 107 111 108 109 108 110 111 112 111 113 113 114 113 115 115 116 116 117 122 124 102 103 122 123 99 100 96 97 96 98 117 118 91 92 125 126 125 127 125 128 128 129 129 132 132 134 132 154 134 135 135 137 137 138 137 149 138 139 138 147 139 140 140 142 142 143 143 144 144 145 144 146 143 147 147 148 148 149 154 156 135 136 154 155 132 133 129 130 129 131 149 150 140 141 124 125 157 158 157 159 157 160 160 161 161 164 164 166 164 186 166 167 167 169 169 170 169 181 170 171 170 179 171 172 172 174 174 175 175 176 176 177 176 178 175 179 179 180 180 181 186 188 167 168 186 187 164 165 161 162 161 163 181 182 172 173 156 157 189 190 189 191 189 192 192 193 193 196 196 198 196 218 198 199 199 201 201 204 201 202 204 205 204 206 206 207 206 208 208 209 208 210 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600 603 603 604 604 607 607 609 607 629 609 610 610 612 612 615 612 613 615 616 615 617 617 618 617 619 619 620 619 621 621 622 621 613 629 631 610 611 629 630 607 608 604 605 604 606 613 614 622 623 622 624 622 625 599 600 632 633 632 634 632 635 635 636 636 639 639 641 639 659 641 642 642 644 644 647 644 645 647 648 647 649 649 650 650 651 651 652 651 653 650 654 654 645 659 661 642 643 659 660 639 640 636 637 636 638 654 655 645 646 631 632 662 663 662 664 662 665 665 666 666 669 669 671 669 692 671 672 672 674 674 675 674 687 675 676 675 685 676 677 677 678 677 681 678 679 678 680 681 682 681 683 683 684 683 685 685 686 686 687 692 694 672 673 692 693 669 670 666 667 666 668 687 688 661 662 695 696 695 697 695 698 698 699 699 702 702 704 702 722 704 705 705 707 707 710 707 708 710 711 710 712 712 713 713 714 714 715 714 716 713 717 717 708 722 724 705 706 722 723 702 703 699 700 699 701 717 718 708 709 694 695 725 726 725 727 725 728 728 729 729 732 732 734 732 755 734 735 735 737 737 738 737 750 738 739 738 748 739 740 740 741 740 744 741 742 741 743 744 745 744 746 746 747 746 748 748 749 749 750 755 757 735 736 755 756 732 733 729 730 729 731 750 751 724 725 757 758 23 24 23 25 23 26 9 23 56 57 56 58 56 59 39 56 86 87 86 88 86 89 72 86 119 120 119 121 119 122 102 119 151 152 151 153 151 154 135 151 183 184 183 185 183 186 167 183 215 216 215 217 215 218 199 215 247 248 247 249 247 250 231 247 277 278 277 279 277 280 263 277 310 311 310 312 310 313 293 310 340 341 340 342 340 343 326 340 373 374 373 375 373 376 356 373 402 403 402 404 402 405 388 402 435 436 435 437 435 438 418 435 465 466 465 467 465 468 451 465 498 499 498 500 498 501 481 498 530 531 530 532 530 533 514 530 562 563 562 564 562 565 546 562 594 595 594 596 594 597 578 594 626 627 626 628 626 629 610 626 656 657 656 658 656 659 642 656 689 690 689 691 689 692 672 689 719 720 719 721 719 722 705 719 752 753 752 754 752 755 735 752 1476 !NTHETA: angles 2 3 6 2 3 4 2 3 5 3 6 8 3 6 26 3 6 7 6 3 4 6 3 5 8 6 26 6 8 9 8 6 7 6 26 23 6 26 28 6 26 27 26 6 7 8 9 11 8 9 23 8 9 10 11 9 23 9 11 14 9 11 12 11 9 10 9 23 26 23 9 10 9 23 25 14 11 12 11 14 15 11 14 16 11 12 21 11 12 13 15 14 16 14 16 17 16 17 18 16 17 21 17 18 19 17 18 20 18 17 21 19 18 20 17 21 12 17 21 22 12 21 22 21 12 13 23 26 28 26 23 25 23 26 27 28 26 27 4 3 5 1 2 3 30 29 31 30 29 32 31 29 32 29 32 33 32 33 36 32 33 34 32 33 35 33 36 38 33 36 59 33 36 37 36 33 34 36 33 35 38 36 59 36 38 39 38 36 37 36 59 56 36 59 61 36 59 60 59 36 37 38 39 41 38 39 56 38 39 40 41 39 56 39 41 42 39 41 54 41 39 40 39 56 59 56 39 40 39 56 58 42 41 54 41 42 43 41 42 52 41 54 53 41 54 55 43 42 52 42 43 44 42 52 50 42 52 53 43 44 45 43 44 48 45 44 48 44 45 46 44 45 47 44 48 49 44 48 50 46 45 47 49 48 50 48 50 51 48 50 52 51 50 52 50 52 53 52 53 54 53 54 55 56 59 61 59 56 58 56 59 60 61 59 60 34 33 35 26 28 29 28 29 30 28 29 31 28 29 32 63 62 64 63 62 65 64 62 65 62 65 66 65 66 69 65 66 67 65 66 68 66 69 71 66 69 89 66 69 70 69 66 67 69 66 68 71 69 89 69 71 72 71 69 70 69 89 86 69 89 91 69 89 90 89 69 70 71 72 74 71 72 86 71 72 73 74 72 86 72 74 77 72 74 75 74 72 73 72 86 89 86 72 73 72 86 88 77 74 75 74 77 78 74 77 79 74 75 84 74 75 76 78 77 79 77 79 80 79 80 81 79 80 84 80 81 82 80 81 83 81 80 84 82 81 83 80 84 75 80 84 85 75 84 85 84 75 76 86 89 91 89 86 88 86 89 90 91 89 90 67 66 68 59 61 62 61 62 63 61 62 64 61 62 65 93 92 94 93 92 95 94 92 95 92 95 96 95 96 99 95 96 97 95 96 98 96 99 101 96 99 122 96 99 100 99 96 97 99 96 98 101 99 122 99 101 102 101 99 100 99 122 119 99 122 124 99 122 123 122 99 100 101 102 104 101 102 119 101 102 103 104 102 119 102 104 105 102 104 117 104 102 103 102 119 122 119 102 103 102 119 121 105 104 117 104 105 106 104 105 115 104 117 116 104 117 118 106 105 115 105 106 107 105 115 113 105 115 116 106 107 108 106 107 111 108 107 111 107 108 109 107 108 110 107 111 112 107 111 113 109 108 110 112 111 113 111 113 114 111 113 115 114 113 115 113 115 116 115 116 117 116 117 118 119 122 124 122 119 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572 573 571 572 574 572 575 577 572 575 597 572 575 576 575 572 573 575 572 574 577 575 597 575 577 578 577 575 576 575 597 594 575 597 599 575 597 598 597 575 576 577 578 580 577 578 594 577 578 579 580 578 594 578 580 583 578 580 581 580 578 579 578 594 597 594 578 579 578 594 596 583 580 581 580 583 584 580 583 585 580 581 589 580 581 582 584 583 585 583 585 586 583 585 587 586 585 587 585 587 588 585 587 589 588 587 589 587 589 590 587 589 581 590 589 581 589 590 591 589 590 592 589 590 593 589 581 582 594 597 599 597 594 596 594 597 598 599 597 598 573 572 574 591 590 592 591 590 593 592 590 593 565 567 568 567 568 569 567 568 570 567 568 571 601 600 602 601 600 603 602 600 603 600 603 604 603 604 607 603 604 605 603 604 606 604 607 609 604 607 629 604 607 608 607 604 605 607 604 606 609 607 629 607 609 610 609 607 608 607 629 626 607 629 631 607 629 630 629 607 608 609 610 612 609 610 626 609 610 611 612 610 626 610 612 615 610 612 613 612 610 611 610 626 629 626 610 611 610 626 628 615 612 613 612 615 616 612 615 617 612 613 621 612 613 614 616 615 617 615 617 618 615 617 619 618 617 619 617 619 620 617 619 621 620 619 621 619 621 622 619 621 613 622 621 613 621 622 623 621 622 624 621 622 625 621 613 614 626 629 631 629 626 628 626 629 630 631 629 630 605 604 606 623 622 624 623 622 625 624 622 625 597 599 600 599 600 601 599 600 602 599 600 603 633 632 634 633 632 635 634 632 635 632 635 636 635 636 639 635 636 637 635 636 638 636 639 641 636 639 659 636 639 640 639 636 637 639 636 638 641 639 659 639 641 642 641 639 640 639 659 656 639 659 661 639 659 660 659 639 640 641 642 644 641 642 656 641 642 643 644 642 656 642 644 647 642 644 645 644 642 643 642 656 659 656 642 643 642 656 658 647 644 645 644 647 648 644 647 649 644 645 654 644 645 646 648 647 649 647 649 650 649 650 651 649 650 654 650 651 652 650 651 653 651 650 654 652 651 653 650 654 645 650 654 655 645 654 655 654 645 646 656 659 661 659 656 658 656 659 660 661 659 660 637 636 638 629 631 632 631 632 633 631 632 634 631 632 635 663 662 664 663 662 665 664 662 665 662 665 666 665 666 669 665 666 667 665 666 668 666 669 671 666 669 692 666 669 670 669 666 667 669 666 668 671 669 692 669 671 672 671 669 670 669 692 689 669 692 694 669 692 693 692 669 670 671 672 674 671 672 689 671 672 673 674 672 689 672 674 675 672 674 687 674 672 673 672 689 692 689 672 673 672 689 691 675 674 687 674 675 676 674 675 685 674 687 686 674 687 688 676 675 685 675 676 677 675 685 683 675 685 686 676 677 678 676 677 681 678 677 681 677 678 679 677 678 680 677 681 682 677 681 683 679 678 680 682 681 683 681 683 684 681 683 685 684 683 685 683 685 686 685 686 687 686 687 688 689 692 694 692 689 691 689 692 693 694 692 693 667 666 668 659 661 662 661 662 663 661 662 664 661 662 665 696 695 697 696 695 698 697 695 698 695 698 699 698 699 702 698 699 700 698 699 701 699 702 704 699 702 722 699 702 703 702 699 700 702 699 701 704 702 722 702 704 705 704 702 703 702 722 719 702 722 724 702 722 723 722 702 703 704 705 707 704 705 719 704 705 706 707 705 719 705 707 710 705 707 708 707 705 706 705 719 722 719 705 706 705 719 721 710 707 708 707 710 711 707 710 712 707 708 717 707 708 709 711 710 712 710 712 713 712 713 714 712 713 717 713 714 715 713 714 716 714 713 717 715 714 716 713 717 708 713 717 718 708 717 718 717 708 709 719 722 724 722 719 721 719 722 723 724 722 723 700 699 701 692 694 695 694 695 696 694 695 697 694 695 698 726 725 727 726 725 728 727 725 728 725 728 729 728 729 732 728 729 730 728 729 731 729 732 734 729 732 755 729 732 733 732 729 730 732 729 731 734 732 755 732 734 735 734 732 733 732 755 752 732 755 757 732 755 756 755 732 733 734 735 737 734 735 752 734 735 736 737 735 752 735 737 738 735 737 750 737 735 736 735 752 755 752 735 736 735 752 754 738 737 750 737 738 739 737 738 748 737 750 749 737 750 751 739 738 748 738 739 740 738 748 746 738 748 749 739 740 741 739 740 744 741 740 744 740 741 742 740 741 743 740 744 745 740 744 746 742 741 743 745 744 746 744 746 747 744 746 748 747 746 748 746 748 749 748 749 750 749 750 751 752 755 757 755 752 754 752 755 756 757 755 756 730 729 731 722 724 725 724 725 726 724 725 727 724 725 728 755 757 758 9 23 24 26 23 24 24 23 25 39 56 57 59 56 57 57 56 58 72 86 87 89 86 87 87 86 88 102 119 120 122 119 120 120 119 121 135 151 152 154 151 152 152 151 153 167 183 184 186 183 184 184 183 185 199 215 216 218 215 216 216 215 217 231 247 248 250 247 248 248 247 249 263 277 278 280 277 278 278 277 279 293 310 311 313 310 311 311 310 312 326 340 341 343 340 341 341 340 342 356 373 374 376 373 374 374 373 375 388 402 403 405 402 403 403 402 404 418 435 436 438 435 436 436 435 437 451 465 466 468 465 466 466 465 467 481 498 499 501 498 499 499 498 500 514 530 531 533 530 531 531 530 532 546 562 563 565 562 563 563 562 564 578 594 595 597 594 595 595 594 596 610 626 627 629 626 627 627 626 628 642 656 657 659 656 657 657 656 658 672 689 690 692 689 690 690 689 691 705 719 720 722 719 720 720 719 721 735 752 753 755 752 753 753 752 754 628 !NPHI: dihedrals 2 3 6 8 2 3 6 26 8 9 11 14 8 9 23 26 23 26 6 8 26 6 8 9 6 8 9 23 3 6 26 28 8 6 26 28 8 6 26 27 8 9 23 25 6 8 9 10 9 8 6 7 26 6 3 4 26 6 3 5 1 2 3 6 29 32 33 36 32 33 36 38 32 33 36 59 38 39 41 42 38 39 56 59 56 59 36 38 59 36 38 39 36 38 39 56 33 36 59 61 38 36 59 61 38 36 59 60 38 39 56 58 36 38 39 40 39 38 36 37 59 36 33 34 59 36 33 35 28 29 32 33 28 29 32 33 6 26 28 29 26 28 29 32 26 28 29 32 62 65 66 69 65 66 69 71 65 66 69 89 71 72 74 77 71 72 86 89 86 89 69 71 89 69 71 72 69 71 72 86 66 69 89 91 71 69 89 91 71 69 89 90 71 72 86 88 69 71 72 73 72 71 69 70 89 69 66 67 89 69 66 68 61 62 65 66 61 62 65 66 36 59 61 62 59 61 62 65 59 61 62 65 92 95 96 99 95 96 99 101 95 96 99 122 101 102 104 105 101 102 119 122 119 122 99 101 122 99 101 102 99 101 102 119 96 99 122 124 101 99 122 124 101 99 122 123 101 102 119 121 99 101 102 103 102 101 99 100 122 99 96 97 122 99 96 98 91 92 95 96 91 92 95 96 69 89 91 92 89 91 92 95 89 91 92 95 125 128 129 132 128 129 132 134 128 129 132 154 134 135 137 138 134 135 151 154 151 154 132 134 154 132 134 135 132 134 135 151 129 132 154 156 134 132 154 156 134 132 154 155 134 135 151 153 132 134 135 136 135 134 132 133 154 132 129 130 154 132 129 131 124 125 128 129 124 125 128 129 99 122 124 125 122 124 125 128 122 124 125 128 157 160 161 164 160 161 164 166 160 161 164 186 166 167 169 170 166 167 183 186 183 186 164 166 186 164 166 167 164 166 167 183 161 164 186 188 166 164 186 188 166 164 186 187 166 167 183 185 164 166 167 168 167 166 164 165 186 164 161 162 186 164 161 163 156 157 160 161 156 157 160 161 132 154 156 157 154 156 157 160 154 156 157 160 202 210 211 212 202 210 211 213 202 210 211 214 189 192 193 196 192 193 196 198 192 193 196 218 198 199 201 204 198 199 215 218 215 218 196 198 218 196 198 199 196 198 199 215 193 196 218 220 198 196 218 220 198 196 218 219 198 199 215 217 196 198 199 200 199 198 196 197 218 196 193 194 218 196 193 195 188 189 192 193 188 189 192 193 164 186 188 189 186 188 189 192 186 188 189 192 234 242 243 244 234 242 243 245 234 242 243 246 221 224 225 228 224 225 228 230 224 225 228 250 230 231 233 236 230 231 247 250 247 250 228 230 250 228 230 231 228 230 231 247 225 228 250 252 230 228 250 252 230 228 250 251 230 231 247 249 228 230 231 232 231 230 228 229 250 228 225 226 250 228 225 227 220 221 224 225 220 221 224 225 196 218 220 221 218 220 221 224 218 220 221 224 253 256 257 260 256 257 260 262 256 257 260 280 262 263 265 268 262 263 277 280 277 280 260 262 280 260 262 263 260 262 263 277 257 260 280 282 262 260 280 282 262 260 280 281 262 263 277 279 260 262 263 264 263 262 260 261 280 260 257 258 280 260 257 259 252 253 256 257 252 253 256 257 228 250 252 253 250 252 253 256 250 252 253 256 283 286 287 290 286 287 290 292 286 287 290 313 292 293 295 296 292 293 310 313 310 313 290 292 313 290 292 293 290 292 293 310 287 290 313 315 292 290 313 315 292 290 313 314 292 293 310 312 290 292 293 294 293 292 290 291 313 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386 405 385 382 383 405 385 382 384 380 381 382 385 408 411 412 415 411 412 415 417 411 412 415 438 417 418 420 421 417 418 435 438 435 438 415 417 438 415 417 418 415 417 418 435 412 415 438 440 417 415 438 440 417 415 438 439 417 418 435 437 415 417 418 419 418 417 415 416 438 415 412 413 438 415 412 414 407 408 411 412 407 408 411 412 385 405 407 408 405 407 408 411 405 407 408 411 441 444 445 448 444 445 448 450 444 445 448 468 450 451 453 456 450 451 465 468 465 468 448 450 468 448 450 451 448 450 451 465 445 448 468 470 450 448 468 470 450 448 468 469 450 451 465 467 448 450 451 452 451 450 448 449 468 448 445 446 468 448 445 447 440 441 444 445 440 441 444 445 415 438 440 441 438 440 441 444 438 440 441 444 471 474 475 478 474 475 478 480 474 475 478 501 480 481 483 484 480 481 498 501 498 501 478 480 501 478 480 481 478 480 481 498 475 478 501 503 480 478 501 503 480 478 501 502 480 481 498 500 478 480 481 482 481 480 478 479 501 478 475 476 501 478 475 477 470 471 474 475 470 471 474 475 448 468 470 471 468 470 471 474 468 470 471 474 504 507 508 511 507 508 511 513 507 508 511 533 513 514 516 517 513 514 530 533 530 533 511 513 533 511 513 514 511 513 514 530 508 511 533 535 513 511 533 535 513 511 533 534 513 514 530 532 511 513 514 515 514 513 511 512 533 511 508 509 533 511 508 510 503 504 507 508 503 504 507 508 478 501 503 504 501 503 504 507 501 503 504 507 536 539 540 543 539 540 543 545 539 540 543 565 545 546 548 549 545 546 562 565 562 565 543 545 565 543 545 546 543 545 546 562 540 543 565 567 545 543 565 567 545 543 565 566 545 546 562 564 543 545 546 547 546 545 543 544 565 543 540 541 565 543 540 542 535 536 539 540 535 536 539 540 511 533 535 536 533 535 536 539 533 535 536 539 581 589 590 591 581 589 590 592 581 589 590 593 568 571 572 575 571 572 575 577 571 572 575 597 577 578 580 583 577 578 594 597 594 597 575 577 597 575 577 578 575 577 578 594 572 575 597 599 577 575 597 599 577 575 597 598 577 578 594 596 575 577 578 579 578 577 575 576 597 575 572 573 597 575 572 574 567 568 571 572 567 568 571 572 543 565 567 568 565 567 568 571 565 567 568 571 613 621 622 623 613 621 622 624 613 621 622 625 600 603 604 607 603 604 607 609 603 604 607 629 609 610 612 615 609 610 626 629 626 629 607 609 629 607 609 610 607 609 610 626 604 607 629 631 609 607 629 631 609 607 629 630 609 610 626 628 607 609 610 611 610 609 607 608 629 607 604 605 629 607 604 606 599 600 603 604 599 600 603 604 575 597 599 600 597 599 600 603 597 599 600 603 632 635 636 639 635 636 639 641 635 636 639 659 641 642 644 647 641 642 656 659 656 659 639 641 659 639 641 642 639 641 642 656 636 639 659 661 641 639 659 661 641 639 659 660 641 642 656 658 639 641 642 643 642 641 639 640 659 639 636 637 659 639 636 638 631 632 635 636 631 632 635 636 607 629 631 632 629 631 632 635 629 631 632 635 662 665 666 669 665 666 669 671 665 666 669 692 671 672 674 675 671 672 689 692 689 692 669 671 692 669 671 672 669 671 672 689 666 669 692 694 671 669 692 694 671 669 692 693 671 672 689 691 669 671 672 673 672 671 669 670 692 669 666 667 692 669 666 668 661 662 665 666 661 662 665 666 639 659 661 662 659 661 662 665 659 661 662 665 695 698 699 702 698 699 702 704 698 699 702 722 704 705 707 710 704 705 719 722 719 722 702 704 722 702 704 705 702 704 705 719 699 702 722 724 704 702 722 724 704 702 722 723 704 705 719 721 702 704 705 706 705 704 702 703 722 702 699 700 722 702 699 701 694 695 698 699 694 695 698 699 669 692 694 695 692 694 695 698 692 694 695 698 725 728 729 732 728 729 732 734 728 729 732 755 734 735 737 738 734 735 752 755 752 755 732 734 755 732 734 735 732 734 735 752 729 732 755 757 734 732 755 757 734 732 755 756 734 735 752 754 732 734 735 736 735 734 732 733 755 732 729 730 755 732 729 731 724 725 728 729 724 725 728 729 702 722 724 725 722 724 725 728 722 724 725 728 732 755 757 758 8 9 23 24 23 26 6 8 8 9 23 26 9 23 26 6 9 23 26 28 38 39 56 57 56 59 36 38 38 39 56 59 39 56 59 36 39 56 59 61 71 72 86 87 86 89 69 71 71 72 86 89 72 86 89 69 72 86 89 91 101 102 119 120 119 122 99 101 101 102 119 122 102 119 122 99 102 119 122 124 134 135 151 152 151 154 132 134 134 135 151 154 135 151 154 132 135 151 154 156 166 167 183 184 183 186 164 166 166 167 183 186 167 183 186 164 167 183 186 188 198 199 215 216 215 218 196 198 198 199 215 218 199 215 218 196 199 215 218 220 230 231 247 248 247 250 228 230 230 231 247 250 231 247 250 228 231 247 250 252 262 263 277 278 277 280 260 262 262 263 277 280 263 277 280 260 263 277 280 282 292 293 310 311 310 313 290 292 292 293 310 313 293 310 313 290 293 310 313 315 325 326 340 341 340 343 323 325 325 326 340 343 326 340 343 323 326 340 343 345 355 356 373 374 373 376 353 355 355 356 373 376 356 373 376 353 356 373 376 378 387 388 402 403 402 405 385 387 387 388 402 405 388 402 405 385 388 402 405 407 417 418 435 436 435 438 415 417 417 418 435 438 418 435 438 415 418 435 438 440 450 451 465 466 465 468 448 450 450 451 465 468 451 465 468 448 451 465 468 470 480 481 498 499 498 501 478 480 480 481 498 501 481 498 501 478 481 498 501 503 513 514 530 531 530 533 511 513 513 514 530 533 514 530 533 511 514 530 533 535 545 546 562 563 562 565 543 545 545 546 562 565 546 562 565 543 546 562 565 567 577 578 594 595 594 597 575 577 577 578 594 597 578 594 597 575 578 594 597 599 609 610 626 627 626 629 607 609 609 610 626 629 610 626 629 607 610 626 629 631 641 642 656 657 656 659 639 641 641 642 656 659 642 656 659 639 642 656 659 661 671 672 689 690 689 692 669 671 671 672 689 692 672 689 692 669 672 689 692 694 704 705 719 720 719 722 702 704 704 705 719 722 705 719 722 702 705 719 722 724 734 735 752 753 752 755 732 734 734 735 752 755 735 752 755 732 735 752 755 757 412 !NIMPHI: impropers 21 17 18 19 9 14 12 11 15 11 16 14 18 16 21 17 11 14 16 17 14 16 17 21 16 17 21 12 17 21 12 11 21 12 11 14 12 11 14 16 20 17 19 18 13 11 21 12 22 17 12 21 43 44 45 46 54 42 52 48 54 52 42 44 43 42 52 53 50 52 42 41 39 42 54 41 41 42 52 53 42 52 53 54 52 53 54 41 53 54 41 42 54 41 42 52 45 43 48 44 49 44 50 48 51 48 52 50 42 43 44 48 43 44 48 50 44 48 50 52 48 50 52 42 50 52 42 43 52 42 43 44 47 46 44 45 55 53 41 54 84 80 81 82 72 77 75 74 78 74 79 77 81 79 84 80 74 77 79 80 77 79 80 84 79 80 84 75 80 84 75 74 84 75 74 77 75 74 77 79 83 80 82 81 76 74 84 75 85 80 75 84 106 107 108 109 117 105 115 111 117 115 105 107 106 105 115 116 113 115 105 104 102 105 117 104 104 105 115 116 105 115 116 117 115 116 117 104 116 117 104 105 117 104 105 115 108 106 111 107 112 107 113 111 114 111 115 113 105 106 107 111 106 107 111 113 107 111 113 115 111 113 115 105 113 115 105 106 115 105 106 107 110 109 107 108 118 116 104 117 147 143 144 145 149 138 147 142 149 147 138 140 139 138 147 148 143 147 138 137 135 138 149 137 137 138 147 148 138 147 148 149 147 148 149 137 148 149 137 138 149 137 138 147 144 142 147 143 146 143 145 144 138 139 140 142 139 140 142 143 140 142 143 147 142 143 147 138 143 147 138 139 147 138 139 140 150 148 137 149 141 142 139 140 179 175 176 177 181 170 179 174 181 179 170 172 171 170 179 180 175 179 170 169 167 170 181 169 169 170 179 180 170 179 180 181 179 180 181 169 180 181 169 170 181 169 170 179 176 174 179 175 178 175 177 176 170 171 172 174 171 172 174 175 172 174 175 179 174 175 179 170 175 179 170 171 179 170 171 172 182 180 169 181 173 174 171 172 199 204 202 201 205 201 206 204 207 204 208 206 209 206 210 208 211 208 202 210 201 204 206 208 204 206 208 210 206 208 210 202 208 210 202 201 210 202 201 204 202 201 204 206 203 201 210 202 231 236 234 233 237 233 238 236 239 236 240 238 241 238 242 240 243 240 234 242 233 236 238 240 236 238 240 242 238 240 242 234 240 242 234 233 242 234 233 236 234 233 236 238 235 233 242 234 275 271 272 273 263 268 266 265 269 265 270 268 272 270 275 271 265 268 270 271 268 270 271 275 270 271 275 266 271 275 266 265 275 266 265 268 266 265 268 270 274 271 273 272 267 265 275 266 276 271 266 275 297 298 299 300 308 296 306 302 308 306 296 298 297 296 306 307 304 306 296 295 293 296 308 295 295 296 306 307 296 306 307 308 306 307 308 295 307 308 295 296 308 295 296 306 299 297 302 298 303 298 304 302 305 302 306 304 296 297 298 302 297 298 302 304 298 302 304 306 302 304 306 296 304 306 296 297 306 296 297 298 301 300 298 299 309 307 295 308 338 334 335 336 326 331 329 328 332 328 333 331 335 333 338 334 328 331 333 334 331 333 334 338 333 334 338 329 334 338 329 328 338 329 328 331 329 328 331 333 337 334 336 335 330 328 338 329 339 334 329 338 360 361 362 363 371 359 369 365 371 369 359 361 360 359 369 370 367 369 359 358 356 359 371 358 358 359 369 370 359 369 370 371 369 370 371 358 370 371 358 359 371 358 359 369 362 360 365 361 366 361 367 365 368 365 369 367 359 360 361 365 360 361 365 367 361 365 367 369 365 367 369 359 367 369 359 360 369 359 360 361 364 363 361 362 372 370 358 371 400 396 397 398 388 393 391 390 394 390 395 393 397 395 400 396 390 393 395 396 393 395 396 400 395 396 400 391 396 400 391 390 400 391 390 393 391 390 393 395 399 396 398 397 392 390 400 391 401 396 391 400 422 423 424 425 433 421 431 427 433 431 421 423 422 421 431 432 429 431 421 420 418 421 433 420 420 421 431 432 421 431 432 433 431 432 433 420 432 433 420 421 433 420 421 431 424 422 427 423 428 423 429 427 430 427 431 429 421 422 423 427 422 423 427 429 423 427 429 431 427 429 431 421 429 431 421 422 431 421 422 423 426 425 423 424 434 432 420 433 463 459 460 461 451 456 454 453 457 453 458 456 460 458 463 459 453 456 458 459 456 458 459 463 458 459 463 454 459 463 454 453 463 454 453 456 454 453 456 458 462 459 461 460 455 453 463 454 464 459 454 463 485 486 487 488 496 484 494 490 496 494 484 486 485 484 494 495 492 494 484 483 481 484 496 483 483 484 494 495 484 494 495 496 494 495 496 483 495 496 483 484 496 483 484 494 487 485 490 486 491 486 492 490 493 490 494 492 484 485 486 490 485 486 490 492 486 490 492 494 490 492 494 484 492 494 484 485 494 484 485 486 489 488 486 487 497 495 483 496 526 522 523 524 528 517 526 521 528 526 517 519 518 517 526 527 522 526 517 516 514 517 528 516 516 517 526 527 517 526 527 528 526 527 528 516 527 528 516 517 528 516 517 526 523 521 526 522 525 522 524 523 517 518 519 521 518 519 521 522 519 521 522 526 521 522 526 517 522 526 517 518 526 517 518 519 529 527 516 528 520 521 518 519 558 554 555 556 560 549 558 553 560 558 549 551 550 549 558 559 554 558 549 548 546 549 560 548 548 549 558 559 549 558 559 560 558 559 560 548 559 560 548 549 560 548 549 558 555 553 558 554 557 554 556 555 549 550 551 553 550 551 553 554 551 553 554 558 553 554 558 549 554 558 549 550 558 549 550 551 561 559 548 560 552 553 550 551 578 583 581 580 584 580 585 583 586 583 587 585 588 585 589 587 590 587 581 589 580 583 585 587 583 585 587 589 585 587 589 581 587 589 581 580 589 581 580 583 581 580 583 585 582 580 589 581 610 615 613 612 616 612 617 615 618 615 619 617 620 617 621 619 622 619 613 621 612 615 617 619 615 617 619 621 617 619 621 613 619 621 613 612 621 613 612 615 613 612 615 617 614 612 621 613 654 650 651 652 642 647 645 644 648 644 649 647 651 649 654 650 644 647 649 650 647 649 650 654 649 650 654 645 650 654 645 644 654 645 644 647 645 644 647 649 653 650 652 651 646 644 654 645 655 650 645 654 676 677 678 679 687 675 685 681 687 685 675 677 676 675 685 686 683 685 675 674 672 675 687 674 674 675 685 686 675 685 686 687 685 686 687 674 686 687 674 675 687 674 675 685 678 676 681 677 682 677 683 681 684 681 685 683 675 676 677 681 676 677 681 683 677 681 683 685 681 683 685 675 683 685 675 676 685 675 676 677 680 679 677 678 688 686 674 687 717 713 714 715 705 710 708 707 711 707 712 710 714 712 717 713 707 710 712 713 710 712 713 717 712 713 717 708 713 717 708 707 717 708 707 710 708 707 710 712 716 713 715 714 709 707 717 708 718 713 708 717 739 740 741 742 750 738 748 744 750 748 738 740 739 738 748 749 746 748 738 737 735 738 750 737 737 738 748 749 738 748 749 750 748 749 750 737 749 750 737 738 750 737 738 748 741 739 744 740 745 740 746 744 747 744 748 746 738 739 740 744 739 740 744 746 740 744 746 748 744 746 748 738 746 748 738 739 748 738 739 740 743 742 740 741 751 749 737 750 56 !NDON: donors 18 20 18 19 2 1 45 46 45 47 48 49 81 83 81 82 108 109 108 110 111 112 144 145 144 146 176 177 176 178 206 207 238 239 272 274 272 273 299 300 299 301 302 303 335 337 335 336 362 363 362 364 365 366 378 379 397 399 397 398 381 380 424 425 424 426 427 428 460 462 460 461 487 488 487 489 490 491 523 524 523 525 555 556 555 557 585 586 617 618 651 653 651 652 678 679 678 680 681 682 714 716 714 715 741 742 741 743 744 745 757 758 176 !NACC: acceptors 15 14 16 0 28 0 8 0 2 0 51 50 43 0 53 0 30 29 31 29 61 0 38 0 32 0 78 77 79 0 63 62 64 62 91 0 71 0 65 0 114 113 106 0 116 0 93 92 94 92 124 0 101 0 95 0 139 0 142 0 148 0 126 125 127 125 156 0 134 0 128 0 171 0 174 0 180 0 158 157 159 157 188 0 166 0 160 0 205 204 209 208 190 189 191 189 220 0 198 0 192 0 237 236 241 240 222 221 223 221 252 0 230 0 224 0 269 268 270 0 254 253 255 253 282 0 262 0 256 0 305 304 297 0 307 0 284 283 285 283 315 0 292 0 286 0 332 331 333 0 317 316 318 316 345 0 325 0 319 0 368 367 360 0 370 0 347 346 348 346 378 0 355 0 349 0 394 393 395 0 407 0 387 0 381 0 430 429 422 0 432 0 409 408 410 408 440 0 417 0 411 0 457 456 458 0 442 441 443 441 470 0 450 0 444 0 493 492 485 0 495 0 472 471 473 471 503 0 480 0 474 0 518 0 521 0 527 0 505 504 506 504 535 0 513 0 507 0 550 0 553 0 559 0 537 536 538 536 567 0 545 0 539 0 584 583 588 587 569 568 570 568 599 0 577 0 571 0 616 615 620 619 601 600 602 600 631 0 609 0 603 0 648 647 649 0 633 632 634 632 661 0 641 0 635 0 684 683 676 0 686 0 663 662 664 662 694 0 671 0 665 0 711 710 712 0 696 695 697 695 724 0 704 0 698 0 747 746 739 0 749 0 726 725 727 725 757 0 734 0 728 0 72 !NNB 17 16 21 48 50 52 80 79 84 111 113 115 142 143 147 174 175 179 208 206 210 240 238 242 271 270 275 302 304 306 334 333 338 365 367 369 396 395 400 427 429 431 459 458 463 490 492 494 521 522 526 553 554 558 587 585 589 619 617 621 650 649 654 681 683 685 713 712 717 744 746 748 0 0 0 0 0 0 0 0 0 0 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 44 44 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 46 47 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 49 50 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 52 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 61 62 62 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 64 65 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 67 68 68 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 70 71 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 248 0 !NGRP 0 0 0 3 0 0 5 0 0 10 0 0 13 0 0 15 0 0 17 0 0 20 0 0 22 0 0 25 0 0 27 0 0 32 0 0 35 0 0 40 0 0 42 0 0 44 0 0 47 0 0 49 0 0 51 0 0 55 0 0 58 0 0 60 0 0 65 0 0 68 0 0 73 0 0 76 0 0 78 0 0 80 0 0 83 0 0 85 0 0 88 0 0 90 0 0 95 0 0 98 0 0 103 0 0 105 0 0 107 0 0 110 0 0 112 0 0 114 0 0 118 0 0 121 0 0 123 0 0 128 0 0 131 0 0 136 0 0 138 0 0 141 0 0 143 0 0 146 0 0 150 0 0 153 0 0 155 0 0 160 0 0 163 0 0 168 0 0 170 0 0 173 0 0 175 0 0 178 0 0 182 0 0 185 0 0 187 0 0 192 0 0 195 0 0 200 0 0 203 0 0 205 0 0 207 0 0 209 0 0 214 0 0 217 0 0 219 0 0 224 0 0 227 0 0 232 0 0 235 0 0 237 0 0 239 0 0 241 0 0 246 0 0 249 0 0 251 0 0 256 0 0 259 0 0 264 0 0 267 0 0 269 0 0 271 0 0 274 0 0 276 0 0 279 0 0 281 0 0 286 0 0 289 0 0 294 0 0 296 0 0 298 0 0 301 0 0 303 0 0 305 0 0 309 0 0 312 0 0 314 0 0 319 0 0 322 0 0 327 0 0 330 0 0 332 0 0 334 0 0 337 0 0 339 0 0 342 0 0 344 0 0 349 0 0 352 0 0 357 0 0 359 0 0 361 0 0 364 0 0 366 0 0 368 0 0 372 0 0 375 0 0 379 0 0 382 0 0 384 0 0 389 0 0 392 0 0 394 0 0 396 0 0 399 0 0 401 0 0 404 0 0 406 0 0 411 0 0 414 0 0 419 0 0 421 0 0 423 0 0 426 0 0 428 0 0 430 0 0 434 0 0 437 0 0 439 0 0 444 0 0 447 0 0 452 0 0 455 0 0 457 0 0 459 0 0 462 0 0 464 0 0 467 0 0 469 0 0 474 0 0 477 0 0 482 0 0 484 0 0 486 0 0 489 0 0 491 0 0 493 0 0 497 0 0 500 0 0 502 0 0 507 0 0 510 0 0 515 0 0 517 0 0 520 0 0 522 0 0 525 0 0 529 0 0 532 0 0 534 0 0 539 0 0 542 0 0 547 0 0 549 0 0 552 0 0 554 0 0 557 0 0 561 0 0 564 0 0 566 0 0 571 0 0 574 0 0 579 0 0 582 0 0 584 0 0 586 0 0 588 0 0 593 0 0 596 0 0 598 0 0 603 0 0 606 0 0 611 0 0 614 0 0 616 0 0 618 0 0 620 0 0 625 0 0 628 0 0 630 0 0 635 0 0 638 0 0 643 0 0 646 0 0 648 0 0 650 0 0 653 0 0 655 0 0 658 0 0 660 0 0 665 0 0 668 0 0 673 0 0 675 0 0 677 0 0 680 0 0 682 0 0 684 0 0 688 0 0 691 0 0 693 0 0 698 0 0 701 0 0 706 0 0 709 0 0 711 0 0 713 0 0 716 0 0 718 0 0 721 0 0 723 0 0 728 0 0 731 0 0 736 0 0 738 0 0 740 0 0 743 0 0 745 0 0 747 0 0 751 0 0 754 0 0 !@axis_new.psf PSF 4 !NTITLE REMARKS FILENAME="axis.psf" REMARKS para_anis.pro REMARKS molecule for anisotropy REMARKS DATE:15-Jun-97 05:13:52 created by user: nico 4 !NATOM 1 500 ANI X XXX 0.000000E+00 10.0000 0 2 500 ANI Y YYY 0.000000E+00 10.0000 0 3 500 ANI Z ZZZ 0.000000E+00 10.0000 0 4 500 ANI OO OOO 0.000000E+00 10.0000 0 3 !NBOND: bonds 4 1 4 2 4 3 3 !NTHETA: angles 1 4 2 1 4 3 2 4 3 0 !NPHI: dihedrals 0 !NIMPHI: impropers 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 1 0 !NGRP 0 0 0 end {*Read the structure file.*} coor ! @full_03_ave.min REMARK FILENAME="/tm/net/octave3/clore/DNA_dodecamer/FORCE/FULL/full_03_ave.m" REMARK =============================================================== REMARK overall,bonds,angles,improper,vdw,noe,cdih,xdip,rama,ncs,orie,plan REMARK energies: -1176.85, 6.69306, 181.343, 5.52899, 65.6822, 41.7593, 0, 1540.66, -3298.6, 1223.63, -954.811, 11.2704 REMARK =============================================================== REMARK bonds,angles,impropers,noe,cdih,xdipo REMARK rms-d: 2.858712E-03,0.89723,0.296376,6.527918E-02,0,2.83327 REMARK =============================================================== REMARK noe, cdih REMARK violations.: 0, 0 REMARK =============================================================== REMARK R-factor: JCH JCHB JCMT JADR JADB JCNB REMARK R-factor xdip: 12.1929 14.0082 5.26368 29.2065 8.96705 15.8173 REMARK rms xdip: 2.43858 2.80164 1.05274 5.84129 1.79341 1.558 REMARK =============================================================== REMARK rms for 1H-1H dipo: HABS HSIG REMARK RMS xdip: 1.29906 0.931153 REMARK =============================================================== REMARK DATE:13-Nov-00 11:40:40 created by user: clore ATOM 1 H5T CYT 1 -12.748 -8.916 -6.775 1.00 0.83 ATOM 2 O5' CYT 1 -12.033 -8.550 -6.258 0.00 0.10 ATOM 3 C5' CYT 1 -11.149 -7.891 -7.167 0.00 0.10 ATOM 4 H5' CYT 1 -11.722 -7.521 -8.014 1.00 0.10 ATOM 5 H5'' CYT 1 -10.402 -8.604 -7.524 1.00 0.10 ATOM 6 C4' CYT 1 -10.438 -6.724 -6.495 0.00 0.09 ATOM 7 H4' CYT 1 -9.635 -6.379 -7.150 1.00 0.09 ATOM 8 O4' CYT 1 -11.370 -5.653 -6.290 0.00 0.08 ATOM 9 C1' CYT 1 -11.289 -5.197 -4.938 0.00 0.08 ATOM 10 H1' CYT 1 -10.668 -4.303 -4.895 1.00 0.07 ATOM 11 N1 CYT 1 -12.653 -4.863 -4.475 0.00 0.07 ATOM 12 C6 CYT 1 -13.676 -5.765 -4.565 0.00 0.07 ATOM 13 H6 CYT 1 -13.505 -6.733 -5.037 1.00 0.08 ATOM 14 C2 CYT 1 -12.833 -3.621 -3.891 0.00 0.07 ATOM 15 O2 CYT 1 -11.894 -2.829 -3.833 0.00 0.06 ATOM 16 N3 CYT 1 -14.061 -3.311 -3.393 0.00 0.06 ATOM 17 C4 CYT 1 -15.074 -4.184 -3.465 0.00 0.06 ATOM 18 N4 CYT 1 -16.258 -3.855 -2.945 0.00 0.06 ATOM 19 HN' CYT 1 -16.385 -2.950 -2.514 1.00 0.06 ATOM 20 HN'' CYT 1 -17.026 -4.509 -2.983 1.00 0.06 ATOM 21 C5 CYT 1 -14.898 -5.467 -4.074 0.00 0.07 ATOM 22 H5 CYT 1 -15.720 -6.181 -4.133 1.00 0.07 ATOM 23 C2' CYT 1 -10.641 -6.298 -4.116 0.00 0.08 ATOM 24 H2' CYT 1 -11.403 -6.929 -3.658 1.00 0.08 ATOM 25 H2'' CYT 1 -9.985 -5.876 -3.355 1.00 0.08 ATOM 26 C3' CYT 1 -9.840 -7.098 -5.133 0.00 0.09 ATOM 27 H3' CYT 1 -10.011 -8.164 -4.999 1.00 0.09 ATOM 28 O3' CYT 1 -8.454 -6.803 -4.994 0.00 0.09 ATOM 29 P GUA 2 -7.651 -7.493 -3.789 0.00 0.09 ATOM 30 O1P GUA 2 -8.473 -8.615 -3.286 0.00 0.09 ATOM 31 O2P GUA 2 -6.256 -7.733 -4.220 0.00 0.10 ATOM 32 O5' GUA 2 -7.644 -6.340 -2.670 0.00 0.08 ATOM 33 C5' GUA 2 -6.982 -5.099 -2.913 0.00 0.08 ATOM 34 H5' GUA 2 -7.548 -4.533 -3.653 1.00 0.08 ATOM 35 H5'' GUA 2 -5.985 -5.300 -3.305 1.00 0.09 ATOM 36 C4' GUA 2 -6.864 -4.276 -1.636 0.00 0.08 ATOM 37 H4' GUA 2 -6.160 -3.461 -1.808 1.00 0.08 ATOM 38 O4' GUA 2 -8.149 -3.723 -1.316 0.00 0.07 ATOM 39 C1' GUA 2 -8.607 -4.255 -0.067 0.00 0.06 ATOM 40 H1' GUA 2 -8.537 -3.483 0.699 1.00 0.06 ATOM 41 N9 GUA 2 -10.018 -4.651 -0.229 0.00 0.06 ATOM 42 C4 GUA 2 -11.118 -3.946 0.205 0.00 0.06 ATOM 43 N3 GUA 2 -11.099 -2.741 0.822 0.00 0.05 ATOM 44 C2 GUA 2 -12.328 -2.309 1.127 0.00 0.05 ATOM 45 N2 GUA 2 -12.495 -1.132 1.729 0.00 0.05 ATOM 46 HN' GUA 2 -11.693 -0.562 1.957 1.00 0.05 ATOM 47 HN'' GUA 2 -13.425 -0.809 1.958 1.00 0.05 ATOM 48 N1 GUA 2 -13.478 -3.017 0.844 0.00 0.05 ATOM 49 H1 GUA 2 -14.370 -2.625 1.110 1.00 0.05 ATOM 50 C6 GUA 2 -13.519 -4.253 0.214 0.00 0.05 ATOM 51 O6 GUA 2 -14.597 -4.806 0.010 0.00 0.05 ATOM 52 C5 GUA 2 -12.216 -4.715 -0.114 0.00 0.05 ATOM 53 N7 GUA 2 -11.822 -5.891 -0.747 0.00 0.06 ATOM 54 C8 GUA 2 -10.528 -5.790 -0.783 0.00 0.06 ATOM 55 H8 GUA 2 -9.894 -6.558 -1.225 1.00 0.07 ATOM 56 C2' GUA 2 -7.694 -5.415 0.307 0.00 0.07 ATOM 57 H2' GUA 2 -8.108 -6.360 -0.046 1.00 0.07 ATOM 58 H2'' GUA 2 -7.528 -5.444 1.384 1.00 0.07 ATOM 59 C3' GUA 2 -6.406 -5.085 -0.427 0.00 0.07 ATOM 60 H3' GUA 2 -5.884 -5.993 -0.729 1.00 0.08 ATOM 61 O3' GUA 2 -5.580 -4.269 0.406 0.00 0.07 ATOM 62 P CYT 3 -5.085 -4.812 1.840 0.00 0.07 ATOM 63 O1P CYT 3 -5.313 -6.275 1.883 0.00 0.08 ATOM 64 O2P CYT 3 -3.734 -4.268 2.097 0.00 0.08 ATOM 65 O5' CYT 3 -6.115 -4.111 2.862 0.00 0.06 ATOM 66 C5' CYT 3 -6.240 -2.687 2.892 0.00 0.06 ATOM 67 H5' CYT 3 -6.582 -2.343 1.917 1.00 0.06 ATOM 68 H5'' CYT 3 -5.263 -2.251 3.100 1.00 0.06 ATOM 69 C4' CYT 3 -7.229 -2.219 3.958 0.00 0.05 ATOM 70 H4' CYT 3 -7.139 -1.138 4.062 1.00 0.05 ATOM 71 O4' CYT 3 -8.560 -2.527 3.536 0.00 0.04 ATOM 72 C1' CYT 3 -9.319 -2.957 4.662 0.00 0.04 ATOM 73 H1' CYT 3 -9.848 -2.103 5.088 1.00 0.04 ATOM 74 N1 CYT 3 -10.298 -3.951 4.190 0.00 0.04 ATOM 75 C6 CYT 3 -9.883 -5.113 3.610 0.00 0.04 ATOM 76 H6 CYT 3 -8.818 -5.295 3.469 1.00 0.05 ATOM 77 C2 CYT 3 -11.641 -3.672 4.381 0.00 0.04 ATOM 78 O2 CYT 3 -11.984 -2.611 4.899 0.00 0.03 ATOM 79 N3 CYT 3 -12.554 -4.600 3.982 0.00 0.03 ATOM 80 C4 CYT 3 -12.163 -5.750 3.416 0.00 0.04 ATOM 81 N4 CYT 3 -13.080 -6.645 3.051 0.00 0.04 ATOM 82 HN' CYT 3 -12.794 -7.520 2.634 1.00 0.04 ATOM 83 HN'' CYT 3 -14.061 -6.451 3.195 1.00 0.04 ATOM 84 C5 CYT 3 -10.777 -6.036 3.211 0.00 0.04 ATOM 85 H5 CYT 3 -10.455 -6.968 2.747 1.00 0.04 ATOM 86 C2' CYT 3 -8.340 -3.509 5.688 0.00 0.04 ATOM 87 H2' CYT 3 -8.240 -4.589 5.575 1.00 0.04 ATOM 88 H2'' CYT 3 -8.661 -3.257 6.699 1.00 0.04 ATOM 89 C3' CYT 3 -7.023 -2.812 5.350 0.00 0.05 ATOM 90 H3' CYT 3 -6.202 -3.528 5.329 1.00 0.05 ATOM 91 O3' CYT 3 -6.770 -1.771 6.299 0.00 0.05 ATOM 92 P GUA 4 -6.378 -2.122 7.822 0.00 0.05 ATOM 93 O1P GUA 4 -5.904 -3.523 7.871 0.00 0.05 ATOM 94 O2P GUA 4 -5.519 -1.034 8.341 0.00 0.05 ATOM 95 O5' GUA 4 -7.797 -2.045 8.577 0.00 0.04 ATOM 96 C5' GUA 4 -8.483 -0.797 8.709 0.00 0.04 ATOM 97 H5' GUA 4 -8.868 -0.498 7.734 1.00 0.04 ATOM 98 H5'' GUA 4 -7.782 -0.041 9.063 1.00 0.04 ATOM 99 C4' GUA 4 -9.641 -0.903 9.693 0.00 0.04 ATOM 100 H4' GUA 4 -10.019 0.099 9.899 1.00 0.04 ATOM 101 O4' GUA 4 -10.691 -1.683 9.103 0.00 0.03 ATOM 102 C1' GUA 4 -10.924 -2.855 9.890 0.00 0.03 ATOM 103 H1' GUA 4 -11.837 -2.722 10.471 1.00 0.03 ATOM 104 N9 GUA 4 -11.097 -3.995 8.969 0.00 0.03 ATOM 105 C4 GUA 4 -12.295 -4.512 8.531 0.00 0.03 ATOM 106 N3 GUA 4 -13.526 -4.042 8.843 0.00 0.03 ATOM 107 C2 GUA 4 -14.501 -4.755 8.268 0.00 0.03 ATOM 108 N2 GUA 4 -15.777 -4.421 8.458 0.00 0.03 ATOM 109 HN' GUA 4 -16.011 -3.628 9.038 1.00 0.03 ATOM 110 HN'' GUA 4 -16.511 -4.961 8.022 1.00 0.03 ATOM 111 N1 GUA 4 -14.271 -5.845 7.453 0.00 0.03 ATOM 112 H1 GUA 4 -15.061 -6.333 7.058 1.00 0.03 ATOM 113 C6 GUA 4 -13.018 -6.343 7.122 0.00 0.03 ATOM 114 O6 GUA 4 -12.918 -7.325 6.390 0.00 0.03 ATOM 115 C5 GUA 4 -11.979 -5.587 7.729 0.00 0.03 ATOM 116 N7 GUA 4 -10.598 -5.751 7.654 0.00 0.03 ATOM 117 C8 GUA 4 -10.144 -4.788 8.398 0.00 0.03 ATOM 118 H8 GUA 4 -9.077 -4.624 8.555 1.00 0.04 ATOM 119 C2' GUA 4 -9.745 -3.013 10.840 0.00 0.04 ATOM 120 H2' GUA 4 -8.971 -3.636 10.391 1.00 0.04 ATOM 121 H2'' GUA 4 -10.070 -3.427 11.794 1.00 0.04 ATOM 122 C3' GUA 4 -9.251 -1.584 11.013 0.00 0.04 ATOM 123 H3' GUA 4 -8.171 -1.561 11.159 1.00 0.04 ATOM 124 O3' GUA 4 -9.932 -0.962 12.105 0.00 0.04 ATOM 125 P ADE 5 -9.894 -1.618 13.575 0.00 0.04 ATOM 126 O1P ADE 5 -8.933 -2.744 13.558 0.00 0.04 ATOM 127 O2P ADE 5 -9.737 -0.528 14.565 0.00 0.04 ATOM 128 O5' ADE 5 -11.378 -2.221 13.725 0.00 0.04 ATOM 129 C5' ADE 5 -12.515 -1.423 13.390 0.00 0.04 ATOM 130 H5' ADE 5 -12.466 -1.160 12.333 1.00 0.04 ATOM 131 H5'' ADE 5 -12.495 -0.511 13.985 1.00 0.04 ATOM 132 C4' ADE 5 -13.819 -2.165 13.660 0.00 0.04 ATOM 133 H4' ADE 5 -14.638 -1.446 13.643 1.00 0.04 ATOM 134 O4' ADE 5 -14.035 -3.133 12.624 0.00 0.03 ATOM 135 C1' ADE 5 -14.185 -4.432 13.202 0.00 0.03 ATOM 136 H1' ADE 5 -15.244 -4.690 13.235 1.00 0.03 ATOM 137 N9 ADE 5 -13.476 -5.395 12.340 0.00 0.03 ATOM 138 C4 ADE 5 -14.057 -6.329 11.515 0.00 0.03 ATOM 139 N3 ADE 5 -15.379 -6.512 11.319 0.00 0.03 ATOM 140 C2 ADE 5 -15.609 -7.501 10.461 0.00 0.03 ATOM 141 H2 ADE 5 -16.653 -7.719 10.238 1.00 0.03 ATOM 142 N1 ADE 5 -14.700 -8.256 9.842 0.00 0.03 ATOM 143 C6 ADE 5 -13.389 -8.052 10.058 0.00 0.03 ATOM 144 N6 ADE 5 -12.494 -8.829 9.447 0.00 0.03 ATOM 145 HN' ADE 5 -11.508 -8.691 9.615 1.00 0.03 ATOM 146 HN'' ADE 5 -12.803 -9.555 8.816 1.00 0.03 ATOM 147 C5 ADE 5 -13.033 -7.032 10.946 0.00 0.03 ATOM 148 N7 ADE 5 -11.802 -6.555 11.389 0.00 0.03 ATOM 149 C8 ADE 5 -12.133 -5.597 12.202 0.00 0.03 ATOM 150 H8 ADE 5 -11.394 -4.997 12.733 1.00 0.03 ATOM 151 C2' ADE 5 -13.641 -4.367 14.621 0.00 0.03 ATOM 152 H2' ADE 5 -12.584 -4.634 14.638 1.00 0.03 ATOM 153 H2'' ADE 5 -14.213 -5.015 15.285 1.00 0.03 ATOM 154 C3' ADE 5 -13.831 -2.905 14.998 0.00 0.04 ATOM 155 H3' ADE 5 -13.023 -2.561 15.644 1.00 0.04 ATOM 156 O3' ADE 5 -15.104 -2.723 15.626 0.00 0.04 ATOM 157 P ADE 6 -15.450 -3.463 17.014 0.00 0.04 ATOM 158 O1P ADE 6 -14.199 -4.032 17.564 0.00 0.04 ATOM 159 O2P ADE 6 -16.268 -2.544 17.837 0.00 0.04 ATOM 160 O5' ADE 6 -16.390 -4.678 16.535 0.00 0.03 ATOM 161 C5' ADE 6 -17.625 -4.411 15.867 0.00 0.03 ATOM 162 H5' ADE 6 -17.418 -3.920 14.917 1.00 0.03 ATOM 163 H5'' ADE 6 -18.227 -3.747 16.487 1.00 0.04 ATOM 164 C4' ADE 6 -18.409 -5.692 15.606 0.00 0.03 ATOM 165 H4' ADE 6 -19.387 -5.427 15.205 1.00 0.03 ATOM 166 O4' ADE 6 -17.711 -6.483 14.635 0.00 0.03 ATOM 167 C1' ADE 6 -17.481 -7.794 15.155 0.00 0.03 ATOM 168 H1' ADE 6 -18.224 -8.478 14.746 1.00 0.03 ATOM 169 N9 ADE 6 -16.137 -8.221 14.725 0.00 0.03 ATOM 170 C4 ADE 6 -15.852 -9.162 13.763 0.00 0.03 ATOM 171 N3 ADE 6 -16.747 -9.838 13.014 0.00 0.03 ATOM 172 C2 ADE 6 -16.143 -10.677 12.178 0.00 0.03 ATOM 173 H2 ADE 6 -16.791 -11.265 11.528 1.00 0.03 ATOM 174 N1 ADE 6 -14.831 -10.874 12.045 0.00 0.02 ATOM 175 C6 ADE 6 -13.962 -10.188 12.807 0.00 0.03 ATOM 176 N6 ADE 6 -12.654 -10.411 12.675 0.00 0.03 ATOM 177 HN' ADE 6 -11.996 -9.909 13.253 1.00 0.03 ATOM 178 HN'' ADE 6 -12.322 -11.085 12.000 1.00 0.03 ATOM 179 C5 ADE 6 -14.491 -9.273 13.723 0.00 0.03 ATOM 180 N7 ADE 6 -13.899 -8.412 14.645 0.00 0.03 ATOM 181 C8 ADE 6 -14.919 -7.826 15.196 0.00 0.03 ATOM 182 H8 ADE 6 -14.810 -7.072 15.976 1.00 0.03 ATOM 183 C2' ADE 6 -17.643 -7.721 16.666 0.00 0.03 ATOM 184 H2' ADE 6 -16.684 -7.521 17.145 1.00 0.03 ATOM 185 H2'' ADE 6 -18.084 -8.640 17.051 1.00 0.03 ATOM 186 C3' ADE 6 -18.592 -6.546 16.857 0.00 0.03 ATOM 187 H3' ADE 6 -18.340 -5.985 17.756 1.00 0.03 ATOM 188 O3' ADE 6 -19.943 -7.015 16.907 0.00 0.03 ATOM 189 P THY 7 -20.413 -8.048 18.051 0.00 0.03 ATOM 190 O1P THY 7 -19.367 -8.091 19.098 0.00 0.03 ATOM 191 O2P THY 7 -21.811 -7.726 18.418 0.00 0.04 ATOM 192 O5' THY 7 -20.410 -9.456 17.272 0.00 0.03 ATOM 193 C5' THY 7 -21.134 -9.600 16.047 0.00 0.03 ATOM 194 H5' THY 7 -20.811 -8.826 15.352 1.00 0.03 ATOM 195 H5'' THY 7 -22.198 -9.474 16.249 1.00 0.03 ATOM 196 C4' THY 7 -20.909 -10.969 15.411 0.00 0.03 ATOM 197 H4' THY 7 -21.584 -11.071 14.562 1.00 0.03 ATOM 198 O4' THY 7 -19.565 -11.053 14.934 0.00 0.03 ATOM 199 C1' THY 7 -19.044 -12.349 15.218 0.00 0.03 ATOM 200 H1' THY 7 -19.189 -12.995 14.351 1.00 0.03 ATOM 201 N1 THY 7 -17.604 -12.203 15.490 0.00 0.03 ATOM 202 C6 THY 7 -17.168 -11.431 16.532 0.00 0.03 ATOM 203 H6 THY 7 -17.898 -10.902 17.140 1.00 0.03 ATOM 204 C2 THY 7 -16.725 -12.890 14.678 0.00 0.03 ATOM 205 O2 THY 7 -17.105 -13.584 13.732 0.00 0.03 ATOM 206 N3 THY 7 -15.384 -12.751 14.987 0.00 0.03 ATOM 207 H3 THY 7 -14.722 -13.252 14.400 1.00 0.03 ATOM 208 C4 THY 7 -14.859 -11.994 16.025 0.00 0.03 ATOM 209 O4 THY 7 -13.645 -11.948 16.210 0.00 0.03 ATOM 210 C5 THY 7 -15.858 -11.310 16.817 0.00 0.03 ATOM 211 CM THY 7 -15.427 -10.448 17.993 0.00 0.03 ATOM 212 H51 THY 7 -15.132 -11.087 18.824 1.00 0.98 ATOM 213 H52 THY 7 -16.259 -9.815 18.302 1.00 1.00 ATOM 214 H53 THY 7 -14.585 -9.822 17.699 1.00 0.99 ATOM 215 C2' THY 7 -19.827 -12.904 16.399 0.00 0.03 ATOM 216 H2' THY 7 -19.308 -12.690 17.334 1.00 0.03 ATOM 217 H2'' THY 7 -19.986 -13.977 16.286 1.00 0.03 ATOM 218 C3' THY 7 -21.156 -12.153 16.344 0.00 0.03 ATOM 219 H3' THY 7 -21.437 -11.794 17.333 1.00 0.03 ATOM 220 O3' THY 7 -22.170 -13.008 15.804 0.00 0.03 ATOM 221 P THY 8 -22.658 -14.314 16.611 0.00 0.03 ATOM 222 O1P THY 8 -22.366 -14.110 18.048 0.00 0.03 ATOM 223 O2P THY 8 -24.036 -14.638 16.177 0.00 0.04 ATOM 224 O5' THY 8 -21.674 -15.459 16.056 0.00 0.03 ATOM 225 C5' THY 8 -21.549 -15.686 14.650 0.00 0.03 ATOM 226 H5' THY 8 -21.123 -14.798 14.183 1.00 0.03 ATOM 227 H5'' THY 8 -22.539 -15.869 14.231 1.00 0.03 ATOM 228 C4' THY 8 -20.654 -16.885 14.353 0.00 0.03 ATOM 229 H4' THY 8 -20.840 -17.213 13.331 1.00 0.03 ATOM 230 O4' THY 8 -19.282 -16.486 14.465 0.00 0.02 ATOM 231 C1' THY 8 -18.576 -17.422 15.280 0.00 0.02 ATOM 232 H1' THY 8 -18.039 -18.125 14.639 1.00 0.02 ATOM 233 N1 THY 8 -17.606 -16.669 16.095 0.00 0.02 ATOM 234 C6 THY 8 -18.027 -15.945 17.177 0.00 0.02 ATOM 235 H6 THY 8 -19.089 -15.901 17.407 1.00 0.02 ATOM 236 C2 THY 8 -16.273 -16.753 15.753 0.00 0.02 ATOM 237 O2 THY 8 -15.883 -17.398 14.778 0.00 0.03 ATOM 238 N3 THY 8 -15.395 -16.060 16.565 0.00 0.02 ATOM 239 H3 THY 8 -14.410 -16.112 16.330 1.00 0.02 ATOM 240 C4 THY 8 -15.735 -15.307 17.681 0.00 0.02 ATOM 241 O4 THY 8 -14.869 -14.736 18.337 0.00 0.02 ATOM 242 C5 THY 8 -17.154 -15.278 17.956 0.00 0.02 ATOM 243 CM THY 8 -17.674 -14.494 19.155 0.00 0.02 ATOM 244 H51 THY 8 -16.846 -14.275 19.833 1.00 1.03 ATOM 245 H52 THY 8 -18.427 -15.091 19.677 1.00 1.02 ATOM 246 H53 THY 8 -18.121 -13.558 18.806 1.00 1.03 ATOM 247 C2' THY 8 -19.599 -18.177 16.110 0.00 0.02 ATOM 248 H2' THY 8 -19.744 -17.689 17.075 1.00 0.02 ATOM 249 H2'' THY 8 -19.297 -19.215 16.246 1.00 0.02 ATOM 250 C3' THY 8 -20.871 -18.091 15.274 0.00 0.03 ATOM 251 H3' THY 8 -21.741 -17.926 15.908 1.00 0.02 ATOM 252 O3' THY 8 -21.020 -19.287 14.505 0.00 0.03 ATOM 253 P CYT 9 -21.351 -20.684 15.232 0.00 0.03 ATOM 254 O1P CYT 9 -21.927 -20.387 16.563 0.00 0.03 ATOM 255 O2P CYT 9 -22.094 -21.538 14.280 0.00 0.03 ATOM 256 O5' CYT 9 -19.889 -21.322 15.448 0.00 0.03 ATOM 257 C5' CYT 9 -19.119 -21.760 14.327 0.00 0.03 ATOM 258 H5' CYT 9 -18.978 -20.924 13.643 1.00 0.03 ATOM 259 H5'' CYT 9 -19.661 -22.554 13.812 1.00 0.03 ATOM 260 C4' CYT 9 -17.755 -22.287 14.757 0.00 0.03 ATOM 261 H4' CYT 9 -17.245 -22.691 13.881 1.00 0.03 ATOM 262 O4' CYT 9 -16.980 -21.213 15.287 0.00 0.03 ATOM 263 C1' CYT 9 -16.151 -21.717 16.330 0.00 0.03 ATOM 264 H1' CYT 9 -15.194 -22.026 15.910 1.00 0.03 ATOM 265 N1 CYT 9 -15.930 -20.628 17.299 0.00 0.02 ATOM 266 C6 CYT 9 -16.972 -20.094 17.997 0.00 0.02 ATOM 267 H6 CYT 9 -17.985 -20.455 17.815 1.00 0.02 ATOM 268 C2 CYT 9 -14.628 -20.196 17.495 0.00 0.03 ATOM 269 O2 CYT 9 -13.709 -20.693 16.847 0.00 0.03 ATOM 270 N3 CYT 9 -14.405 -19.216 18.414 0.00 0.02 ATOM 271 C4 CYT 9 -15.418 -18.684 19.111 0.00 0.02 ATOM 272 N4 CYT 9 -15.165 -17.738 20.015 0.00 0.02 ATOM 273 HN' CYT 9 -14.217 -17.422 20.163 1.00 0.02 ATOM 274 HN'' CYT 9 -15.920 -17.339 20.554 1.00 0.02 ATOM 275 C5 CYT 9 -16.763 -19.125 18.908 0.00 0.02 ATOM 276 H5 CYT 9 -17.590 -18.692 19.470 1.00 0.02 ATOM 277 C2' CYT 9 -16.854 -22.929 16.930 0.00 0.03 ATOM 278 H2' CYT 9 -17.382 -22.648 17.842 1.00 0.03 ATOM 279 H2'' CYT 9 -16.137 -23.725 17.133 1.00 0.03 ATOM 280 C3' CYT 9 -17.848 -23.360 15.849 0.00 0.03 ATOM 281 H3' CYT 9 -18.857 -23.414 16.255 1.00 0.03 ATOM 282 O3' CYT 9 -17.452 -24.621 15.305 0.00 0.04 ATOM 283 P GUA 10 -17.528 -25.955 16.202 0.00 0.04 ATOM 284 O1P GUA 10 -18.485 -25.717 17.305 0.00 0.04 ATOM 285 O2P GUA 10 -17.714 -27.112 15.298 0.00 0.05 ATOM 286 O5' GUA 10 -16.048 -26.039 16.826 0.00 0.04 ATOM 287 C5' GUA 10 -14.914 -26.197 15.972 0.00 0.04 ATOM 288 H5' GUA 10 -14.850 -25.339 15.303 1.00 0.04 ATOM 289 H5'' GUA 10 -15.040 -27.103 15.380 1.00 0.05 ATOM 290 C4' GUA 10 -13.623 -26.301 16.774 0.00 0.05 ATOM 291 H4' GUA 10 -12.803 -26.513 16.088 1.00 0.05 ATOM 292 O4' GUA 10 -13.369 -25.048 17.424 0.00 0.04 ATOM 293 C1' GUA 10 -13.178 -25.262 18.824 0.00 0.04 ATOM 294 H1' GUA 10 -12.111 -25.273 19.044 1.00 0.04 ATOM 295 N9 GUA 10 -13.812 -24.141 19.544 0.00 0.03 ATOM 296 C4 GUA 10 -13.161 -23.096 20.159 0.00 0.03 ATOM 297 N3 GUA 10 -11.822 -22.894 20.177 0.00 0.03 ATOM 298 C2 GUA 10 -11.487 -21.791 20.856 0.00 0.03 ATOM 299 N2 GUA 10 -10.206 -21.434 20.964 0.00 0.03 ATOM 300 HN' GUA 10 -9.487 -21.996 20.533 1.00 0.38 ATOM 301 HN'' GUA 10 -9.956 -20.601 21.477 1.00 0.38 ATOM 302 N1 GUA 10 -12.404 -20.961 21.466 0.00 0.03 ATOM 303 H1 GUA 10 -12.071 -20.147 21.963 1.00 0.03 ATOM 304 C6 GUA 10 -13.779 -21.151 21.459 0.00 0.03 ATOM 305 O6 GUA 10 -14.515 -20.354 22.037 0.00 0.03 ATOM 306 C5 GUA 10 -14.140 -22.320 20.737 0.00 0.03 ATOM 307 N7 GUA 10 -15.400 -22.862 20.492 0.00 0.03 ATOM 308 C8 GUA 10 -15.137 -23.922 19.790 0.00 0.03 ATOM 309 H8 GUA 10 -15.917 -24.588 19.422 1.00 0.04 ATOM 310 C2' GUA 10 -13.775 -26.618 19.165 0.00 0.04 ATOM 311 H2' GUA 10 -14.817 -26.513 19.470 1.00 0.04 ATOM 312 H2'' GUA 10 -13.193 -27.111 19.943 1.00 0.04 ATOM 313 C3' GUA 10 -13.677 -27.383 17.851 0.00 0.05 ATOM 314 H3' GUA 10 -14.540 -28.036 17.717 1.00 0.05 ATOM 315 O3' GUA 10 -12.459 -28.131 17.816 0.00 0.05 ATOM 316 P CYT 11 -12.163 -29.268 18.918 0.00 0.05 ATOM 317 O1P CYT 11 -13.430 -29.576 19.620 0.00 0.05 ATOM 318 O2P CYT 11 -11.396 -30.354 18.269 0.00 0.06 ATOM 319 O5' CYT 11 -11.186 -28.508 19.947 0.00 0.05 ATOM 320 C5' CYT 11 -10.049 -27.791 19.463 0.00 0.05 ATOM 321 H5' CYT 11 -10.375 -27.073 18.712 1.00 0.05 ATOM 322 H5'' CYT 11 -9.355 -28.496 19.003 1.00 0.05 ATOM 323 C4' CYT 11 -9.331 -27.047 20.582 0.00 0.04 ATOM 324 H4' CYT 11 -8.371 -26.695 20.205 1.00 0.04 ATOM 325 O4' CYT 11 -10.110 -25.918 20.978 0.00 0.04 ATOM 326 C1' CYT 11 -9.994 -25.744 22.387 0.00 0.04 ATOM 327 H1' CYT 11 -9.173 -25.058 22.599 1.00 0.04 ATOM 328 N1 CYT 11 -11.257 -25.161 22.873 0.00 0.04 ATOM 329 C6 CYT 11 -12.448 -25.775 22.626 0.00 0.04 ATOM 330 H6 CYT 11 -12.471 -26.690 22.035 1.00 0.04 ATOM 331 C2 CYT 11 -11.181 -23.991 23.612 0.00 0.04 ATOM 332 O2 CYT 11 -10.093 -23.456 23.811 0.00 0.03 ATOM 333 N3 CYT 11 -12.337 -23.462 24.101 0.00 0.04 ATOM 334 C4 CYT 11 -13.516 -24.056 23.872 0.00 0.04 ATOM 335 N4 CYT 11 -14.627 -23.524 24.380 0.00 0.05 ATOM 336 HN' CYT 11 -14.577 -22.674 24.923 1.00 0.05 ATOM 337 HN'' CYT 11 -15.518 -23.973 24.225 1.00 0.05 ATOM 338 C5 CYT 11 -13.596 -25.261 23.104 0.00 0.04 ATOM 339 H5 CYT 11 -14.554 -25.745 22.913 1.00 0.05 ATOM 340 C2' CYT 11 -9.683 -27.106 22.990 0.00 0.04 ATOM 341 H2' CYT 11 -10.599 -27.584 23.342 1.00 0.04 ATOM 342 H2'' CYT 11 -8.964 -27.011 23.805 1.00 0.04 ATOM 343 C3' CYT 11 -9.081 -27.899 21.827 0.00 0.04 ATOM 344 H3' CYT 11 -9.575 -28.865 21.724 1.00 0.04 ATOM 345 O3' CYT 11 -7.676 -28.066 22.023 0.00 0.04 ATOM 346 P GUA 12 -7.122 -29.123 23.103 0.00 0.04 ATOM 347 O1P GUA 12 -8.178 -30.131 23.347 0.00 0.05 ATOM 348 O2P GUA 12 -5.771 -29.554 22.681 0.00 0.05 ATOM 349 O5' GUA 12 -6.974 -28.220 24.420 0.00 0.04 ATOM 350 C5' GUA 12 -5.982 -27.198 24.492 0.00 0.03 ATOM 351 H5' GUA 12 -6.135 -26.488 23.681 1.00 0.04 ATOM 352 H5'' GUA 12 -4.994 -27.652 24.389 1.00 0.04 ATOM 353 C4' GUA 12 -6.062 -26.464 25.823 0.00 0.03 ATOM 354 H4' GUA 12 -5.253 -25.727 25.871 1.00 0.03 ATOM 355 O4' GUA 12 -7.315 -25.783 25.898 0.00 0.03 ATOM 356 C1' GUA 12 -7.884 -25.959 27.195 0.00 0.04 ATOM 357 H1' GUA 12 -7.641 -25.093 27.808 1.00 0.04 ATOM 358 N9 GUA 12 -9.354 -26.046 27.036 0.00 0.04 ATOM 359 C4 GUA 12 -10.283 -25.114 27.459 0.00 0.04 ATOM 360 N3 GUA 12 -10.014 -23.947 28.092 0.00 0.04 ATOM 361 C2 GUA 12 -11.126 -23.255 28.375 0.00 0.04 ATOM 362 N2 GUA 12 -11.043 -22.075 28.991 0.00 0.05 ATOM 363 HN' GUA 12 -10.141 -21.701 29.244 1.00 0.05 ATOM 364 HN'' GUA 12 -11.883 -21.554 29.200 1.00 0.05 ATOM 365 N1 GUA 12 -12.397 -23.687 28.058 0.00 0.05 ATOM 366 H1 GUA 12 -13.187 -23.105 28.305 1.00 0.05 ATOM 367 C6 GUA 12 -12.696 -24.878 27.412 0.00 0.05 ATOM 368 O6 GUA 12 -13.866 -25.173 27.171 0.00 0.05 ATOM 369 C5 GUA 12 -11.519 -25.617 27.107 0.00 0.04 ATOM 370 N7 GUA 12 -11.381 -26.847 26.469 0.00 0.04 ATOM 371 C8 GUA 12 -10.095 -27.038 26.460 0.00 0.04 ATOM 372 H8 GUA 12 -9.642 -27.926 26.021 1.00 0.04 ATOM 373 C2' GUA 12 -7.256 -27.200 27.815 0.00 0.03 ATOM 374 H2' GUA 12 -7.909 -28.062 27.704 1.00 0.03 ATOM 375 H2'' GUA 12 -7.031 -27.024 28.869 1.00 0.04 ATOM 376 C3' GUA 12 -5.964 -27.414 27.026 0.00 0.03 ATOM 377 H3' GUA 12 -5.922 -28.444 26.663 1.00 0.03 ATOM 378 O3' GUA 12 -4.829 -27.144 27.842 0.00 0.03 ATOM 379 H3T GUA 12 -5.154 -26.669 28.609 1.00 0.87 ATOM 380 H5T CYT 13 -19.307 -18.088 31.389 1.00 0.83 ATOM 381 O5' CYT 13 -18.427 -17.723 31.322 0.00 0.09 ATOM 382 C5' CYT 13 -17.870 -17.718 32.638 0.00 0.10 ATOM 383 H5' CYT 13 -18.291 -18.546 33.205 1.00 0.10 ATOM 384 H5'' CYT 13 -18.125 -16.779 33.134 1.00 0.10 ATOM 385 C4' CYT 13 -16.354 -17.860 32.595 0.00 0.09 ATOM 386 H4' CYT 13 -15.954 -17.652 33.590 1.00 0.09 ATOM 387 O4' CYT 13 -16.013 -19.203 32.224 0.00 0.08 ATOM 388 C1' CYT 13 -15.051 -19.179 31.166 0.00 0.08 ATOM 389 H1' CYT 13 -14.055 -19.329 31.581 1.00 0.07 ATOM 390 N1 CYT 13 -15.359 -20.283 30.231 0.00 0.07 ATOM 391 C6 CYT 13 -16.603 -20.424 29.681 0.00 0.07 ATOM 392 H6 CYT 13 -17.405 -19.747 29.975 1.00 0.08 ATOM 393 C2 CYT 13 -14.317 -21.128 29.891 0.00 0.07 ATOM 394 O2 CYT 13 -13.212 -20.979 30.410 0.00 0.07 ATOM 395 N3 CYT 13 -14.551 -22.111 28.980 0.00 0.06 ATOM 396 C4 CYT 13 -15.761 -22.261 28.424 0.00 0.06 ATOM 397 N4 CYT 13 -15.948 -23.221 27.517 0.00 0.06 ATOM 398 HN' CYT 13 -15.184 -23.833 27.265 1.00 0.06 ATOM 399 HN'' CYT 13 -16.852 -23.336 27.081 1.00 0.06 ATOM 400 C5 CYT 13 -16.845 -21.395 28.776 0.00 0.07 ATOM 401 H5 CYT 13 -17.831 -21.514 28.324 1.00 0.07 ATOM 402 C2' CYT 13 -15.121 -17.812 30.508 0.00 0.08 ATOM 403 H2' CYT 13 -15.789 -17.840 29.646 1.00 0.08 ATOM 404 H2'' CYT 13 -14.128 -17.475 30.213 1.00 0.08 ATOM 405 C3' CYT 13 -15.697 -16.908 31.588 0.00 0.09 ATOM 406 H3' CYT 13 -16.492 -16.287 31.181 1.00 0.09 ATOM 407 O3' CYT 13 -14.667 -16.090 32.131 0.00 0.09 ATOM 408 P GUA 14 -14.190 -14.813 31.288 0.00 0.09 ATOM 409 O1P GUA 14 -15.221 -14.543 30.262 0.00 0.09 ATOM 410 O2P GUA 14 -13.785 -13.743 32.227 0.00 0.10 ATOM 411 O5' GUA 14 -12.875 -15.357 30.542 0.00 0.08 ATOM 412 C5' GUA 14 -11.735 -15.767 31.295 0.00 0.08 ATOM 413 H5' GUA 14 -11.965 -16.701 31.810 1.00 0.08 ATOM 414 H5'' GUA 14 -11.501 -15.001 32.033 1.00 0.09 ATOM 415 C4' GUA 14 -10.524 -15.980 30.393 0.00 0.08 ATOM 416 H4' GUA 14 -9.633 -16.060 31.015 1.00 0.08 ATOM 417 O4' GUA 14 -10.695 -17.202 29.662 0.00 0.07 ATOM 418 C1' GUA 14 -10.779 -16.920 28.259 0.00 0.06 ATOM 419 H1' GUA 14 -9.855 -17.235 27.774 1.00 0.06 ATOM 420 N9 GUA 14 -11.906 -17.692 27.705 0.00 0.06 ATOM 421 C4 GUA 14 -11.817 -18.863 26.985 0.00 0.06 ATOM 422 N3 GUA 14 -10.677 -19.534 26.695 0.00 0.05 ATOM 423 C2 GUA 14 -10.911 -20.639 25.977 0.00 0.05 ATOM 424 N2 GUA 14 -9.899 -21.428 25.613 0.00 0.05 ATOM 425 HN' GUA 14 -8.954 -21.193 25.880 1.00 0.05 ATOM 426 HN'' GUA 14 -10.079 -22.261 25.071 1.00 0.05 ATOM 427 N1 GUA 14 -12.169 -21.040 25.580 0.00 0.05 ATOM 428 H1 GUA 14 -12.262 -21.886 25.036 1.00 0.05 ATOM 429 C6 GUA 14 -13.348 -20.366 25.866 0.00 0.05 ATOM 430 O6 GUA 14 -14.423 -20.804 25.461 0.00 0.05 ATOM 431 C5 GUA 14 -13.106 -19.193 26.630 0.00 0.05 ATOM 432 N7 GUA 14 -14.005 -18.249 27.120 0.00 0.06 ATOM 433 C8 GUA 14 -13.240 -17.402 27.738 0.00 0.06 ATOM 434 H8 GUA 14 -13.633 -16.523 28.248 1.00 0.07 ATOM 435 C2' GUA 14 -10.942 -15.415 28.097 0.00 0.07 ATOM 436 H2' GUA 14 -11.997 -15.146 28.035 1.00 0.07 ATOM 437 H2'' GUA 14 -10.400 -15.060 27.220 1.00 0.07 ATOM 438 C3' GUA 14 -10.321 -14.866 29.371 0.00 0.07 ATOM 439 H3' GUA 14 -10.814 -13.945 29.681 1.00 0.08 ATOM 440 O3' GUA 14 -8.922 -14.658 29.166 0.00 0.07 ATOM 441 P CYT 15 -8.411 -13.652 28.016 0.00 0.07 ATOM 442 O1P CYT 15 -9.559 -12.822 27.585 0.00 0.08 ATOM 443 O2P CYT 15 -7.169 -13.002 28.491 0.00 0.08 ATOM 444 O5' CYT 15 -8.028 -14.651 26.811 0.00 0.06 ATOM 445 C5' CYT 15 -7.069 -15.691 27.017 0.00 0.06 ATOM 446 H5' CYT 15 -7.438 -16.362 27.791 1.00 0.06 ATOM 447 H5'' CYT 15 -6.132 -15.246 27.350 1.00 0.06 ATOM 448 C4' CYT 15 -6.812 -16.495 25.744 0.00 0.05 ATOM 449 H4' CYT 15 -5.947 -17.137 25.910 1.00 0.05 ATOM 450 O4' CYT 15 -7.946 -17.321 25.470 0.00 0.04 ATOM 451 C1' CYT 15 -8.176 -17.348 24.064 0.00 0.04 ATOM 452 H1' CYT 15 -7.671 -18.212 23.631 1.00 0.04 ATOM 453 N1 CYT 15 -9.628 -17.472 23.850 0.00 0.04 ATOM 454 C6 CYT 15 -10.482 -16.512 24.305 0.00 0.04 ATOM 455 H6 CYT 15 -10.089 -15.659 24.858 1.00 0.05 ATOM 456 C2 CYT 15 -10.082 -18.578 23.150 0.00 0.04 ATOM 457 O2 CYT 15 -9.287 -19.431 22.761 0.00 0.03 ATOM 458 N3 CYT 15 -11.419 -18.686 22.915 0.00 0.03 ATOM 459 C4 CYT 15 -12.272 -17.749 23.351 0.00 0.04 ATOM 460 N4 CYT 15 -13.572 -17.874 23.089 0.00 0.04 ATOM 461 HN' CYT 15 -13.909 -18.676 22.576 1.00 0.04 ATOM 462 HN'' CYT 15 -14.220 -17.165 23.400 1.00 0.04 ATOM 463 C5 CYT 15 -11.804 -16.610 24.079 0.00 0.04 ATOM 464 H5 CYT 15 -12.495 -15.847 24.438 1.00 0.04 ATOM 465 C2' CYT 15 -7.584 -16.072 23.482 0.00 0.04 ATOM 466 H2' CYT 15 -8.348 -15.298 23.407 1.00 0.04 ATOM 467 H2'' CYT 15 -7.138 -16.266 22.507 1.00 0.04 ATOM 468 C3' CYT 15 -6.513 -15.669 24.495 0.00 0.05 ATOM 469 H3' CYT 15 -6.582 -14.608 24.728 1.00 0.05 ATOM 470 O3' CYT 15 -5.217 -15.998 23.983 0.00 0.05 ATOM 471 P GUA 16 -4.586 -15.176 22.749 0.00 0.05 ATOM 472 O1P GUA 16 -5.303 -13.887 22.632 0.00 0.05 ATOM 473 O2P GUA 16 -3.112 -15.191 22.888 0.00 0.05 ATOM 474 O5' GUA 16 -4.979 -16.088 21.483 0.00 0.04 ATOM 475 C5' GUA 16 -4.409 -17.388 21.318 0.00 0.04 ATOM 476 H5' GUA 16 -4.832 -18.060 22.064 1.00 0.04 ATOM 477 H5'' GUA 16 -3.330 -17.325 21.466 1.00 0.04 ATOM 478 C4' GUA 16 -4.688 -17.944 19.927 0.00 0.04 ATOM 479 H4' GUA 16 -4.092 -18.846 19.783 1.00 0.04 ATOM 480 O4' GUA 16 -6.078 -18.288 19.829 0.00 0.04 ATOM 481 C1' GUA 16 -6.697 -17.507 18.801 0.00 0.03 ATOM 482 H1' GUA 16 -6.849 -18.131 17.919 1.00 0.03 ATOM 483 N9 GUA 16 -8.007 -17.051 19.303 0.00 0.03 ATOM 484 C4 GUA 16 -9.225 -17.645 19.058 0.00 0.03 ATOM 485 N3 GUA 16 -9.428 -18.776 18.342 0.00 0.03 ATOM 486 C2 GUA 16 -10.722 -19.107 18.276 0.00 0.03 ATOM 487 N2 GUA 16 -11.101 -20.202 17.618 0.00 0.03 ATOM 488 HN' GUA 16 -10.410 -20.785 17.167 1.00 0.03 ATOM 489 HN'' GUA 16 -12.079 -20.450 17.571 1.00 0.03 ATOM 490 N1 GUA 16 -11.729 -18.374 18.871 0.00 0.03 ATOM 491 H1 GUA 16 -12.684 -18.689 18.773 1.00 0.03 ATOM 492 C6 GUA 16 -11.542 -17.213 19.609 0.00 0.03 ATOM 493 O6 GUA 16 -12.507 -16.630 20.097 0.00 0.03 ATOM 494 C5 GUA 16 -10.168 -16.859 19.683 0.00 0.03 ATOM 495 N7 GUA 16 -9.560 -15.779 20.320 0.00 0.03 ATOM 496 C8 GUA 16 -8.299 -15.952 20.060 0.00 0.03 ATOM 497 H8 GUA 16 -7.529 -15.271 20.422 1.00 0.04 ATOM 498 C2' GUA 16 -5.747 -16.370 18.451 0.00 0.04 ATOM 499 H2' GUA 16 -5.964 -15.490 19.059 1.00 0.04 ATOM 500 H2'' GUA 16 -5.804 -16.131 17.390 1.00 0.04 ATOM 501 C3' GUA 16 -4.383 -16.943 18.805 0.00 0.04 ATOM 502 H3' GUA 16 -3.710 -16.159 19.153 1.00 0.04 ATOM 503 O3' GUA 16 -3.835 -17.627 17.674 0.00 0.04 ATOM 504 P ADE 17 -3.639 -16.863 16.270 0.00 0.04 ATOM 505 O1P ADE 17 -3.922 -15.425 16.479 0.00 0.04 ATOM 506 O2P ADE 17 -2.343 -17.284 15.691 0.00 0.05 ATOM 507 O5' ADE 17 -4.817 -17.485 15.369 0.00 0.04 ATOM 508 C5' ADE 17 -5.019 -18.899 15.326 0.00 0.04 ATOM 509 H5' ADE 17 -5.266 -19.254 16.326 1.00 0.04 ATOM 510 H5'' ADE 17 -4.097 -19.378 14.996 1.00 0.04 ATOM 511 C4' ADE 17 -6.144 -19.276 14.370 0.00 0.04 ATOM 512 H4' ADE 17 -6.088 -20.346 14.170 1.00 0.04 ATOM 513 O4' ADE 17 -7.406 -18.987 14.988 0.00 0.03 ATOM 514 C1' ADE 17 -8.161 -18.106 14.154 0.00 0.03 ATOM 515 H1' ADE 17 -8.911 -18.680 13.610 1.00 0.03 ATOM 516 N9 ADE 17 -8.835 -17.127 15.026 0.00 0.03 ATOM 517 C4 ADE 17 -10.181 -17.079 15.306 0.00 0.03 ATOM 518 N3 ADE 17 -11.122 -17.938 14.864 0.00 0.03 ATOM 519 C2 ADE 17 -12.328 -17.609 15.316 0.00 0.03 ATOM 520 H2 ADE 17 -13.153 -18.253 15.011 1.00 0.03 ATOM 521 N1 ADE 17 -12.639 -16.580 16.104 0.00 0.03 ATOM 522 C6 ADE 17 -11.680 -15.738 16.529 0.00 0.03 ATOM 523 N6 ADE 17 -12.010 -14.702 17.300 0.00 0.03 ATOM 524 HN' ADE 17 -11.297 -14.057 17.611 1.00 0.03 ATOM 525 HN'' ADE 17 -12.972 -14.560 17.571 1.00 0.03 ATOM 526 C5 ADE 17 -10.369 -15.993 16.112 0.00 0.03 ATOM 527 N7 ADE 17 -9.160 -15.346 16.358 0.00 0.03 ATOM 528 C8 ADE 17 -8.304 -16.062 15.693 0.00 0.03 ATOM 529 H8 ADE 17 -7.239 -15.831 15.672 1.00 0.03 ATOM 530 C2' ADE 17 -7.196 -17.476 13.161 0.00 0.03 ATOM 531 H2' ADE 17 -6.798 -16.539 13.555 1.00 0.03 ATOM 532 H2'' ADE 17 -7.681 -17.315 12.199 1.00 0.03 ATOM 533 C3' ADE 17 -6.093 -18.518 13.042 0.00 0.04 ATOM 534 H3' ADE 17 -5.122 -18.043 12.898 1.00 0.04 ATOM 535 O3' ADE 17 -6.387 -19.420 11.972 0.00 0.04 ATOM 536 P ADE 18 -6.497 -18.890 10.455 0.00 0.04 ATOM 537 O1P ADE 18 -5.976 -17.506 10.405 0.00 0.04 ATOM 538 O2P ADE 18 -5.931 -19.925 9.561 0.00 0.04 ATOM 539 O5' ADE 18 -8.088 -18.841 10.219 0.00 0.04 ATOM 540 C5' ADE 18 -8.867 -20.035 10.318 0.00 0.03 ATOM 541 H5' ADE 18 -8.819 -20.408 11.341 1.00 0.03 ATOM 542 H5'' ADE 18 -8.452 -20.785 9.645 1.00 0.04 ATOM 543 C4' ADE 18 -10.324 -19.785 9.946 0.00 0.03 ATOM 544 H4' ADE 18 -10.847 -20.741 9.923 1.00 0.03 ATOM 545 O4' ADE 18 -10.930 -18.952 10.944 0.00 0.03 ATOM 546 C1' ADE 18 -11.510 -17.803 10.324 0.00 0.03 ATOM 547 H1' ADE 18 -12.584 -17.954 10.219 1.00 0.03 ATOM 548 N9 ADE 18 -11.266 -16.644 11.203 0.00 0.03 ATOM 549 C4 ADE 18 -12.201 -16.003 11.982 0.00 0.03 ATOM 550 N3 ADE 18 -13.501 -16.337 12.110 0.00 0.03 ATOM 551 C2 ADE 18 -14.133 -15.512 12.939 0.00 0.03 ATOM 552 H2 ADE 18 -15.192 -15.709 13.107 1.00 0.03 ATOM 553 N1 ADE 18 -13.613 -14.469 13.588 0.00 0.03 ATOM 554 C6 ADE 18 -12.313 -14.159 13.440 0.00 0.03 ATOM 555 N6 ADE 18 -11.813 -13.102 14.081 0.00 0.03 ATOM 556 HN' ADE 18 -10.842 -12.854 13.964 1.00 0.03 ATOM 557 HN'' ADE 18 -12.406 -12.550 14.684 1.00 0.03 ATOM 558 C5 ADE 18 -11.551 -14.965 12.588 0.00 0.03 ATOM 559 N7 ADE 18 -10.210 -14.937 12.214 0.00 0.03 ATOM 560 C8 ADE 18 -10.110 -15.946 11.402 0.00 0.03 ATOM 561 H8 ADE 18 -9.172 -16.218 10.918 1.00 0.03 ATOM 562 C2' ADE 18 -10.886 -17.663 8.944 0.00 0.03 ATOM 563 H2' ADE 18 -10.008 -17.017 8.983 1.00 0.03 ATOM 564 H2'' ADE 18 -11.614 -17.282 8.228 1.00 0.03 ATOM 565 C3' ADE 18 -10.486 -19.090 8.598 0.00 0.03 ATOM 566 H3' ADE 18 -9.554 -19.107 8.033 1.00 0.03 ATOM 567 O3' ADE 18 -11.539 -19.727 7.868 0.00 0.03 ATOM 568 P THY 19 -12.032 -19.139 6.452 0.00 0.03 ATOM 569 O1P THY 19 -11.032 -18.153 5.984 0.00 0.03 ATOM 570 O2P THY 19 -12.409 -20.277 5.584 0.00 0.04 ATOM 571 O5' THY 19 -13.375 -18.347 6.853 0.00 0.03 ATOM 572 C5' THY 19 -14.411 -19.013 7.580 0.00 0.03 ATOM 573 H5' THY 19 -13.986 -19.443 8.487 1.00 0.03 ATOM 574 H5'' THY 19 -14.816 -19.815 6.963 1.00 0.03 ATOM 575 C4' THY 19 -15.541 -18.061 7.961 0.00 0.03 ATOM 576 H4' THY 19 -16.355 -18.644 8.389 1.00 0.03 ATOM 577 O4' THY 19 -15.073 -17.142 8.950 0.00 0.03 ATOM 578 C1' THY 19 -15.586 -15.843 8.667 0.00 0.03 ATOM 579 H1' THY 19 -16.505 -15.687 9.234 1.00 0.03 ATOM 580 N1 THY 19 -14.573 -14.860 9.089 0.00 0.03 ATOM 581 C6 THY 19 -13.328 -14.858 8.522 0.00 0.03 ATOM 582 H6 THY 19 -13.086 -15.612 7.776 1.00 0.03 ATOM 583 C2 THY 19 -14.936 -13.935 10.047 0.00 0.03 ATOM 584 O2 THY 19 -16.053 -13.930 10.570 0.00 0.03 ATOM 585 N3 THY 19 -13.966 -13.011 10.391 0.00 0.03 ATOM 586 H3 THY 19 -14.217 -12.321 11.094 1.00 0.03 ATOM 587 C4 THY 19 -12.685 -12.936 9.863 0.00 0.03 ATOM 588 O4 THY 19 -11.906 -12.065 10.241 0.00 0.03 ATOM 589 C5 THY 19 -12.399 -13.948 8.869 0.00 0.03 ATOM 590 CM THY 19 -11.034 -13.984 8.200 0.00 0.03 ATOM 591 H51 THY 19 -10.964 -13.177 7.472 1.00 0.98 ATOM 592 H52 THY 19 -10.904 -14.940 7.694 1.00 1.00 ATOM 593 H53 THY 19 -10.255 -13.863 8.952 1.00 0.99 ATOM 594 C2' THY 19 -15.894 -15.790 7.179 0.00 0.03 ATOM 595 H2' THY 19 -15.048 -15.376 6.629 1.00 0.03 ATOM 596 H2'' THY 19 -16.795 -15.205 6.993 1.00 0.03 ATOM 597 C3' THY 19 -16.113 -17.253 6.797 0.00 0.03 ATOM 598 H3' THY 19 -15.578 -17.496 5.880 1.00 0.03 ATOM 599 O3' THY 19 -17.513 -17.510 6.654 0.00 0.03 ATOM 600 P THY 20 -18.359 -16.818 5.470 0.00 0.03 ATOM 601 O1P THY 20 -17.425 -16.458 4.380 0.00 0.03 ATOM 602 O2P THY 20 -19.536 -17.669 5.183 0.00 0.04 ATOM 603 O5' THY 20 -18.878 -15.459 6.157 0.00 0.03 ATOM 604 C5' THY 20 -19.587 -15.500 7.399 0.00 0.03 ATOM 605 H5' THY 20 -18.924 -15.887 8.173 1.00 0.03 ATOM 606 H5'' THY 20 -20.443 -16.168 7.296 1.00 0.03 ATOM 607 C4' THY 20 -20.080 -14.117 7.808 0.00 0.03 ATOM 608 H4' THY 20 -20.863 -14.234 8.557 1.00 0.03 ATOM 609 O4' THY 20 -18.995 -13.384 8.391 0.00 0.03 ATOM 610 C1' THY 20 -18.917 -12.088 7.798 0.00 0.02 ATOM 611 H1' THY 20 -19.405 -11.363 8.452 1.00 0.02 ATOM 612 N1 THY 20 -17.493 -11.738 7.658 0.00 0.02 ATOM 613 C6 THY 20 -16.733 -12.308 6.673 0.00 0.02 ATOM 614 H6 THY 20 -17.184 -13.048 6.016 1.00 0.02 ATOM 615 C2 THY 20 -16.970 -10.801 8.525 0.00 0.02 ATOM 616 O2 THY 20 -17.644 -10.286 9.419 0.00 0.03 ATOM 617 N3 THY 20 -15.641 -10.476 8.335 0.00 0.02 ATOM 618 H3 THY 20 -15.240 -9.787 8.963 1.00 0.03 ATOM 619 C4 THY 20 -14.803 -11.001 7.362 0.00 0.02 ATOM 620 O4 THY 20 -13.633 -10.635 7.280 0.00 0.02 ATOM 621 C5 THY 20 -15.440 -11.976 6.505 0.00 0.02 ATOM 622 CM THY 20 -14.642 -12.633 5.384 0.00 0.02 ATOM 623 H51 THY 20 -13.733 -12.053 5.201 1.00 1.03 ATOM 624 H52 THY 20 -15.249 -12.663 4.477 1.00 1.02 ATOM 625 H53 THY 20 -14.380 -13.653 5.678 1.00 1.03 ATOM 626 C2' THY 20 -19.654 -12.143 6.472 0.00 0.02 ATOM 627 H2' THY 20 -18.964 -12.380 5.660 1.00 0.02 ATOM 628 H2'' THY 20 -20.169 -11.203 6.275 1.00 0.02 ATOM 629 C3' THY 20 -20.656 -13.275 6.664 0.00 0.03 ATOM 630 H3' THY 20 -20.738 -13.878 5.761 1.00 0.02 ATOM 631 O3' THY 20 -21.926 -12.733 7.032 0.00 0.03 ATOM 632 P CYT 21 -22.785 -11.884 5.968 0.00 0.03 ATOM 633 O1P CYT 21 -22.308 -12.226 4.609 0.00 0.03 ATOM 634 O2P CYT 21 -24.218 -12.031 6.306 0.00 0.03 ATOM 635 O5' CYT 21 -22.344 -10.370 6.290 0.00 0.03 ATOM 636 C5' CYT 21 -22.725 -9.752 7.521 0.00 0.03 ATOM 637 H5' CYT 21 -22.351 -10.351 8.351 1.00 0.03 ATOM 638 H5'' CYT 21 -23.813 -9.708 7.575 1.00 0.03 ATOM 639 C4' CYT 21 -22.164 -8.340 7.635 0.00 0.03 ATOM 640 H4' CYT 21 -22.555 -7.881 8.544 1.00 0.04 ATOM 641 O4' CYT 21 -20.742 -8.402 7.726 0.00 0.03 ATOM 642 C1' CYT 21 -20.190 -7.263 7.073 0.00 0.03 ATOM 643 H1' CYT 21 -20.069 -6.457 7.797 1.00 0.03 ATOM 644 N1 CYT 21 -18.869 -7.642 6.539 0.00 0.03 ATOM 645 C6 CYT 21 -18.754 -8.603 5.579 0.00 0.02 ATOM 646 H6 CYT 21 -19.646 -9.119 5.223 1.00 0.02 ATOM 647 C2 CYT 21 -17.761 -6.965 7.024 0.00 0.03 ATOM 648 O2 CYT 21 -17.895 -6.106 7.894 0.00 0.03 ATOM 649 N3 CYT 21 -16.538 -7.279 6.513 0.00 0.02 ATOM 650 C4 CYT 21 -16.410 -8.218 5.567 0.00 0.02 ATOM 651 N4 CYT 21 -15.201 -8.491 5.075 0.00 0.02 ATOM 652 HN' CYT 21 -14.391 -7.998 5.423 1.00 0.02 ATOM 653 HN'' CYT 21 -15.096 -9.189 4.353 1.00 0.02 ATOM 654 C5 CYT 21 -17.551 -8.921 5.068 0.00 0.02 ATOM 655 H5 CYT 21 -17.450 -9.688 4.300 1.00 0.02 ATOM 656 C2' CYT 21 -21.176 -6.828 5.996 0.00 0.03 ATOM 657 H2' CYT 21 -20.867 -7.210 5.022 1.00 0.03 ATOM 658 H2'' CYT 21 -21.262 -5.742 5.970 1.00 0.03 ATOM 659 C3' CYT 21 -22.502 -7.464 6.421 0.00 0.03 ATOM 660 H3' CYT 21 -22.916 -8.065 5.613 1.00 0.03 ATOM 661 O3' CYT 21 -23.421 -6.444 6.818 0.00 0.04 ATOM 662 P GUA 22 -24.021 -5.422 5.730 0.00 0.04 ATOM 663 O1P GUA 22 -23.894 -6.042 4.392 0.00 0.04 ATOM 664 O2P GUA 22 -25.343 -4.959 6.208 0.00 0.05 ATOM 665 O5' GUA 22 -22.997 -4.185 5.813 0.00 0.04 ATOM 666 C5' GUA 22 -22.861 -3.443 7.026 0.00 0.05 ATOM 667 H5' GUA 22 -22.507 -4.109 7.813 1.00 0.04 ATOM 668 H5'' GUA 22 -23.835 -3.043 7.308 1.00 0.05 ATOM 669 C4' GUA 22 -21.877 -2.290 6.867 0.00 0.05 ATOM 670 H4' GUA 22 -21.878 -1.702 7.784 1.00 0.05 ATOM 671 O4' GUA 22 -20.560 -2.821 6.661 0.00 0.04 ATOM 672 C1' GUA 22 -19.995 -2.260 5.474 0.00 0.04 ATOM 673 H1' GUA 22 -19.322 -1.447 5.746 1.00 0.04 ATOM 674 N9 GUA 22 -19.229 -3.319 4.791 0.00 0.03 ATOM 675 C4 GUA 22 -17.858 -3.432 4.747 0.00 0.03 ATOM 676 N3 GUA 22 -16.972 -2.612 5.359 0.00 0.03 ATOM 677 C2 GUA 22 -15.705 -2.976 5.131 0.00 0.03 ATOM 678 N2 GUA 22 -14.701 -2.282 5.668 0.00 0.03 ATOM 679 HN' GUA 22 -13.746 -2.560 5.495 1.00 0.03 ATOM 680 HN'' GUA 22 -14.896 -1.480 6.249 1.00 0.04 ATOM 681 N1 GUA 22 -15.350 -4.066 4.363 0.00 0.03 ATOM 682 H1 GUA 22 -14.370 -4.275 4.236 1.00 0.03 ATOM 683 C6 GUA 22 -16.242 -4.920 3.729 0.00 0.03 ATOM 684 O6 GUA 22 -15.825 -5.863 3.060 0.00 0.03 ATOM 685 C5 GUA 22 -17.589 -4.538 3.969 0.00 0.03 ATOM 686 N7 GUA 22 -18.774 -5.120 3.523 0.00 0.03 ATOM 687 C8 GUA 22 -19.692 -4.361 4.039 0.00 0.03 ATOM 688 H8 GUA 22 -20.755 -4.544 3.887 1.00 0.04 ATOM 689 C2' GUA 22 -21.140 -1.705 4.641 0.00 0.04 ATOM 690 H2' GUA 22 -21.503 -2.456 3.939 1.00 0.04 ATOM 691 H2'' GUA 22 -20.832 -0.802 4.115 1.00 0.04 ATOM 692 C3' GUA 22 -22.206 -1.386 5.681 0.00 0.05 ATOM 693 H3' GUA 22 -23.203 -1.589 5.290 1.00 0.05 ATOM 694 O3' GUA 22 -22.087 -0.022 6.095 0.00 0.05 ATOM 695 P CYT 23 -22.252 1.175 5.029 0.00 0.05 ATOM 696 O1P CYT 23 -22.860 0.620 3.798 0.00 0.05 ATOM 697 O2P CYT 23 -22.890 2.321 5.715 0.00 0.06 ATOM 698 O5' CYT 23 -20.725 1.568 4.707 0.00 0.05 ATOM 699 C5' CYT 23 -19.802 1.799 5.774 0.00 0.05 ATOM 700 H5' CYT 23 -19.798 0.932 6.434 1.00 0.05 ATOM 701 H5'' CYT 23 -20.126 2.674 6.338 1.00 0.05 ATOM 702 C4' CYT 23 -18.389 2.036 5.257 0.00 0.04 ATOM 703 H4' CYT 23 -17.776 2.408 6.078 1.00 0.04 ATOM 704 O4' CYT 23 -17.838 0.802 4.796 0.00 0.04 ATOM 705 C1' CYT 23 -17.034 1.051 3.647 0.00 0.04 ATOM 706 H1' CYT 23 -16.003 1.218 3.958 1.00 0.03 ATOM 707 N1 CYT 23 -17.099 -0.143 2.786 0.00 0.04 ATOM 708 C6 CYT 23 -18.298 -0.629 2.357 0.00 0.04 ATOM 709 H6 CYT 23 -19.221 -0.149 2.681 1.00 0.04 ATOM 710 C2 CYT 23 -15.900 -0.726 2.406 0.00 0.04 ATOM 711 O2 CYT 23 -14.835 -0.270 2.817 0.00 0.03 ATOM 712 N3 CYT 23 -15.943 -1.806 1.579 0.00 0.04 ATOM 713 C4 CYT 23 -17.113 -2.293 1.145 0.00 0.04 ATOM 714 N4 CYT 23 -17.121 -3.340 0.320 0.00 0.04 ATOM 715 HN' CYT 23 -16.250 -3.767 0.037 1.00 0.05 ATOM 716 HN'' CYT 23 -17.997 -3.705 -0.024 1.00 0.05 ATOM 717 C5 CYT 23 -18.352 -1.696 1.540 0.00 0.04 ATOM 718 H5 CYT 23 -19.306 -2.092 1.191 1.00 0.04 ATOM 719 C2' CYT 23 -17.571 2.310 2.981 0.00 0.04 ATOM 720 H2' CYT 23 -18.260 2.049 2.176 1.00 0.04 ATOM 721 H2'' CYT 23 -16.753 2.922 2.600 1.00 0.04 ATOM 722 C3' CYT 23 -18.315 3.037 4.104 0.00 0.04 ATOM 723 H3' CYT 23 -19.319 3.314 3.783 1.00 0.04 ATOM 724 O3' CYT 23 -17.577 4.191 4.513 0.00 0.04 ATOM 725 P GUA 24 -17.555 5.512 3.596 0.00 0.04 ATOM 726 O1P GUA 24 -18.745 5.487 2.717 0.00 0.05 ATOM 727 O2P GUA 24 -17.305 6.681 4.471 0.00 0.05 ATOM 728 O5' GUA 24 -16.254 5.277 2.688 0.00 0.04 ATOM 729 C5' GUA 24 -14.950 5.312 3.265 0.00 0.03 ATOM 730 H5' GUA 24 -14.882 4.563 4.052 1.00 0.04 ATOM 731 H5'' GUA 24 -14.777 6.301 3.695 1.00 0.04 ATOM 732 C4' GUA 24 -13.888 5.030 2.211 0.00 0.03 ATOM 733 H4' GUA 24 -12.899 5.120 2.671 1.00 0.04 ATOM 734 O4' GUA 24 -14.057 3.694 1.734 0.00 0.03 ATOM 735 C1' GUA 24 -13.928 3.668 0.313 0.00 0.04 ATOM 736 H1' GUA 24 -12.908 3.383 0.056 1.00 0.04 ATOM 737 N9 GUA 24 -14.865 2.647 -0.208 0.00 0.04 ATOM 738 C4 GUA 24 -14.526 1.444 -0.799 0.00 0.04 ATOM 739 N3 GUA 24 -13.270 0.979 -1.000 0.00 0.04 ATOM 740 C2 GUA 24 -13.262 -0.221 -1.596 0.00 0.04 ATOM 741 N2 GUA 24 -12.106 -0.831 -1.861 0.00 0.05 ATOM 742 HN' GUA 24 -11.234 -0.389 -1.613 1.00 0.05 ATOM 743 HN'' GUA 24 -12.104 -1.738 -2.308 1.00 0.05 ATOM 744 N1 GUA 24 -14.406 -0.901 -1.961 0.00 0.05 ATOM 745 H1 GUA 24 -14.317 -1.805 -2.406 1.00 0.05 ATOM 746 C6 GUA 24 -15.701 -0.444 -1.765 0.00 0.05 ATOM 747 O6 GUA 24 -16.658 -1.128 -2.125 0.00 0.05 ATOM 748 C5 GUA 24 -15.715 0.830 -1.131 0.00 0.04 ATOM 749 N7 GUA 24 -16.796 1.627 -0.759 0.00 0.04 ATOM 750 C8 GUA 24 -16.231 2.670 -0.227 0.00 0.04 ATOM 751 H8 GUA 24 -16.807 3.501 0.177 1.00 0.04 ATOM 752 C2' GUA 24 -14.196 5.075 -0.206 0.00 0.03 ATOM 753 H2' GUA 24 -15.218 5.166 -0.567 1.00 0.04 ATOM 754 H2'' GUA 24 -13.487 5.329 -0.995 1.00 0.04 ATOM 755 C3' GUA 24 -13.986 5.980 1.008 0.00 0.03 ATOM 756 H3' GUA 24 -14.855 6.629 1.137 1.00 0.03 ATOM 757 O3' GUA 24 -12.814 6.772 0.844 0.00 0.03 ATOM 758 H3T GUA 24 -12.319 6.377 0.124 1.00 0.87 ATOM 759 X ANI 500 95.677 -0.602 8.691 1.00 30.84 ATOM 760 Y ANI 500 94.384 -3.452 5.816 1.00 30.80 ATOM 761 Z ANI 500 96.574 -0.031 4.580 1.00 30.81 ATOM 762 OO ANI 500 97.029 -2.236 6.562 1.00 30.81 END evaluate ($ini_sani = 0.01) evaluate ($ksani = $ini_sani) evaluate ($ksanib = $ksani) evaluate ($ksanin = $ksani*1.0) evaluate ($ksanim = $ksani*1.0) evaluate ($ksaddr = $ksani*1/5) evaluate ($ksaddb = $ksani*1/8) evaluate ($da = -16.0) evaluate ($dn = $da*0.48125) evaluate ($dr = 0.26) dipo nres=500 class JCH ! ribose type fixd scale 1.0 sign on average sum force $ksani potential harmonic coeff 0.0 $da $dr ! @dipolar_ribose_nico.tbl ! !First strand DC correct. version ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name C1' ) ( resid 1 and name H1' ) 2.01 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name C2' ) ( resid 1 and name H2' ) 5.25 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name C3' ) ( resid 1 and name H3' ) -5.99 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name C4' ) ( resid 1 and name H4' ) 3.41 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name C5' ) ( resid 1 and name H5'' ) 1.71 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name C2' ) ( resid 2 and name H2' ) 10.83 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name C5' ) ( resid 2 and name H5'' ) 15.03 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name C1' ) ( resid 3 and name H1' ) 0.48 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name C1' ) ( resid 4 and name H1' ) 13.61 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name C2' ) ( resid 4 and name H2' ) 9.98 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name C3' ) ( resid 4 and name H3' ) 18.65 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name C4' ) ( resid 4 and name H4' ) -4.77 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name C5' ) ( resid 4 and name H5'' ) 18.06 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name C1' ) ( resid 5 and name H1' ) 18.58 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name C2' ) ( resid 5 and name H2' ) 12.07 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name C3' ) ( resid 5 and name H3' ) 15.87 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name C4' ) ( resid 5 and name H4' ) -4.40 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name C5' ) ( resid 5 and name H5'' ) 9.09 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name C1' ) ( resid 6 and name H1' ) 16.15 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name C2' ) ( resid 6 and name H2' ) 16.24 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name C3' ) ( resid 6 and name H3' ) 12.84 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name C4' ) ( resid 6 and name H4' ) 5.09 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name C5' ) ( resid 6 and name H5'' ) 10.31 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name C1' ) ( resid 7 and name H1' ) 9.97 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name C2' ) ( resid 7 and name H2' ) 5.24 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name C3' ) ( resid 7 and name H3' ) 7.63 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name C4' ) ( resid 7 and name H4' ) 7.02 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name C5' ) ( resid 7 and name H5'' ) 17.22 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name C1' ) ( resid 8 and name H1' ) 10.31 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name C2' ) ( resid 8 and name H2' ) 8.65 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name C3' ) ( resid 8 and name H3' ) 15.48 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name C4' ) ( resid 8 and name H4' ) 7.05 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 9 and name C1' ) ( resid 9 and name H1' ) 8.16 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 9 and name C2' ) ( resid 9 and name H2' ) 3.38 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 9 and name C3' ) ( resid 9 and name H3' ) 17.76 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 9 and name C4' ) ( resid 9 and name H4' ) 7.63 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 9 and name C5' ) ( resid 9 and name H5'' ) 15.59 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name C1' ) ( resid 10 and name H1' ) 15.35 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name C2' ) ( resid 10 and name H2' ) 15.15 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name C5' ) ( resid 10 and name H5'' ) 9.92 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name C1' ) ( resid 11 and name H1' ) 14.19 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name C2' ) ( resid 11 and name H2' ) 12.74 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name C1' ) ( resid 12 and name H1' ) 11.02 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name C2' ) ( resid 12 and name H2' ) 11.72 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name C3' ) ( resid 12 and name H3' ) 3.39 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name C4' ) ( resid 12 and name H4' ) 13.79 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name C5' ) ( resid 12 and name H5'' ) 7.71 0.2000 0.2000 ! ! 2nd strand ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name C1' ) ( resid 13 and name H1' ) 2.01 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name C2' ) ( resid 13 and name H2' ) 5.25 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name C3' ) ( resid 13 and name H3' ) -5.99 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name C4' ) ( resid 13 and name H4' ) 3.41 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name C5' ) ( resid 13 and name H5'' ) 1.71 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name C2' ) ( resid 14 and name H2' ) 10.83 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name C5' ) ( resid 14 and name H5'' ) 15.03 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name C1' ) ( resid 15 and name H1' ) 0.48 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name C1' ) ( resid 16 and name H1' ) 13.61 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name C2' ) ( resid 16 and name H2' ) 9.98 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name C3' ) ( resid 16 and name H3' ) 18.65 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name C4' ) ( resid 16 and name H4' ) -4.77 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name C5' ) ( resid 16 and name H5'' ) 18.06 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name C1' ) ( resid 17 and name H1' ) 18.58 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name C2' ) ( resid 17 and name H2' ) 12.07 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name C3' ) ( resid 17 and name H3' ) 15.87 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name C4' ) ( resid 17 and name H4' ) -4.40 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name C5' ) ( resid 17 and name H5'' ) 9.09 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name C1' ) ( resid 18 and name H1' ) 16.15 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name C2' ) ( resid 18 and name H2' ) 16.24 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name C3' ) ( resid 18 and name H3' ) 12.84 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name C4' ) ( resid 18 and name H4' ) 5.09 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name C5' ) ( resid 18 and name H5'' ) 10.31 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name C1' ) ( resid 19 and name H1' ) 9.97 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name C2' ) ( resid 19 and name H2' ) 5.24 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name C3' ) ( resid 19 and name H3' ) 7.63 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name C4' ) ( resid 19 and name H4' ) 7.02 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name C5' ) ( resid 19 and name H5'' ) 17.22 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name C1' ) ( resid 20 and name H1' ) 10.31 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name C2' ) ( resid 20 and name H2' ) 8.65 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name C3' ) ( resid 20 and name H3' ) 15.48 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name C4' ) ( resid 20 and name H4' ) 7.05 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 21 and name C1' ) ( resid 21 and name H1' ) 8.16 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 21 and name C2' ) ( resid 21 and name H2' ) 3.38 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 21 and name C3' ) ( resid 21 and name H3' ) 17.76 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 21 and name C4' ) ( resid 21 and name H4' ) 7.63 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 21 and name C5' ) ( resid 21 and name H5'' ) 15.59 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name C1' ) ( resid 22 and name H1' ) 15.35 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name C2' ) ( resid 22 and name H2' ) 15.15 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name C5' ) ( resid 22 and name H5'' ) 9.92 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name C1' ) ( resid 23 and name H1' ) 14.19 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name C2' ) ( resid 23 and name H2' ) 12.74 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name C1' ) ( resid 24 and name H1' ) 11.02 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name C2' ) ( resid 24 and name H2' ) 11.72 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name C3' ) ( resid 24 and name H3' ) 3.39 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name C4' ) ( resid 24 and name H4' ) 13.79 0.2000 0.2000 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name C5' ) ( resid 24 and name H5'' ) 7.71 0.2000 0.2000 class HABS type vard scale 10.46847258 sign off average sum force $ksani potential square coeff 0.0 $dn $dr ! @HH_dipolar.tbl ! Bax's HH COSY data ! !! H1'(i ) to H5'(i+1 ) ! strong ! |D| > 7 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H1' ) ( resid 3 and name H5' ) 7.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H1' ) ( resid 15 and name H5' ) 7.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H1' ) ( resid 7 and name H5' ) 7.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H1' ) ( resid 19 and name H5' ) 7.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H1' ) ( resid 8 and name H5' ) 7.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H1' ) ( resid 20 and name H5' ) 7.00 0.50 3.00 ! medium ! 3 < D < 7 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H1' ) ( resid 2 and name H5' ) 5.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H1' ) ( resid 14 and name H5' ) 5.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H1' ) ( resid 4 and name H5' ) 5.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H1' ) ( resid 16 and name H5' ) 5.00 2.00 2.00 ! weak ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H1' ) ( resid 5 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H1' ) ( resid 17 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name H1' ) ( resid 6 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name H1' ) ( resid 18 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H1' ) ( resid 9 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H1' ) ( resid 21 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name H1' ) ( resid 11 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name H1' ) ( resid 23 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H1' ) ( resid 12 and name H5' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H1' ) ( resid 24 and name H5' ) 6.00 6.00 0.50 !! H1' to H4' !strong assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H1' ) ( resid 3 and name H4' ) 6.00 0.50 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H1' ) ( resid 15 and name H4' ) 6.00 0.50 4.00 !medium ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name H1' ) ( resid 12 and name H4' ) 5.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name H1' ) ( resid 24 and name H4' ) 5.00 2.00 2.00 !weak ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H1' ) ( resid 11 and name H4' ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H1' ) ( resid 23 and name H4' ) 6.00 6.00 0.50 !missing ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H1' ) ( resid 1 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H1' ) ( resid 13 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H1' ) ( resid 2 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H1' ) ( resid 14 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H1' ) ( resid 4 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H1' ) ( resid 16 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name H1' ) ( resid 5 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name H1' ) ( resid 17 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H1' ) ( resid 8 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H1' ) ( resid 20 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name H1' ) ( resid 10 and name H4' ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name H1' ) ( resid 22 and name H4' ) 5.00 5.00 0.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H8 ) ( resid 7 and name H5# ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H8 ) ( resid 19 and name H5# ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H6 ) ( resid 7 and name H5# ) 5.00 0.50 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H6 ) ( resid 19 and name H5# ) 5.00 0.50 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H6 ) ( resid 8 and name H5# ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H6 ) ( resid 20 and name H5# ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H6 ) ( resid 8 and name H5# ) 4.00 0.50 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H6 ) ( resid 20 and name H5# ) 4.00 0.50 5.00 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H2' ) ( resid 12 and name H8 ) 5.00 0.50 9.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H2' ) ( resid 24 and name H8 ) 5.00 0.50 9.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H2'' ) ( resid 12 and name H8 ) 5.50 2.50 2.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H2'' ) ( resid 24 and name H8 ) 5.50 2.50 2.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H2' ) ( resid 6 and name H8 ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H2' ) ( resid 18 and name H8 ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H2'' ) ( resid 5 and name H8 ) 5.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H2'' ) ( resid 17 and name H8 ) 5.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H2' ) ( resid 2 and name H8 ) 7.50 2.50 2.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H2' ) ( resid 14 and name H8 ) 7.50 2.50 2.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H2' ) ( resid 4 and name H8 ) 8.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H2' ) ( resid 16 and name H8 ) 8.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H2'' ) ( resid 4 and name H8 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H2'' ) ( resid 16 and name H8 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H2'' ) ( resid 4 and name H8 ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H2'' ) ( resid 16 and name H8 ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H2' ) ( resid 4 and name H8 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H2' ) ( resid 16 and name H8 ) 5.00 5.00 0.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H2' ) ( resid 1 and name H6 ) 5.00 0.50 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H2' ) ( resid 13 and name H6 ) 5.00 0.50 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H2'' ) ( resid 1 and name H6 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H2'' ) ( resid 13 and name H6 ) 4.00 4.00 0.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H2' ) ( resid 8 and name H6 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H2' ) ( resid 20 and name H6 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H2' ) ( resid 8 and name H6 ) 5.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H2' ) ( resid 20 and name H6 ) 5.00 2.00 2.00 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H2' ) ( resid 11 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H2' ) ( resid 23 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H2'' ) ( resid 11 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H2'' ) ( resid 23 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name H2' ) ( resid 11 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name H2' ) ( resid 23 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name H2'' ) ( resid 11 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name H2'' ) ( resid 23 and name H6 ) 5.00 5.00 0.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H2' ) ( resid 3 and name H6 ) 7.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H2' ) ( resid 15 and name H6 ) 7.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H2'' ) ( resid 3 and name H6 ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H2'' ) ( resid 15 and name H6 ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H2' ) ( resid 3 and name H6 ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H2' ) ( resid 15 and name H6 ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H2'' ) ( resid 3 and name H6 ) 6.00 6.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H2'' ) ( resid 15 and name H6 ) 6.00 6.00 0.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H2'' ) ( resid 7 and name H6 ) 7.00 0.50 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H2'' ) ( resid 19 and name H6 ) 7.00 0.50 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H2'' ) ( resid 7 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H2'' ) ( resid 19 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H2' ) ( resid 7 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H2' ) ( resid 19 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H2' ) ( resid 7 and name H6 ) 4.50 1.50 1.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H2' ) ( resid 19 and name H6 ) 4.50 1.50 1.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H1' ) ( resid 5 and name H8 ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H1' ) ( resid 17 and name H8 ) 6.00 0.50 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H1' ) ( resid 6 and name H8 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H1' ) ( resid 18 and name H8 ) 5.00 5.00 0.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name H1' ) ( resid 12 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name H1' ) ( resid 24 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H8 ) ( resid 3 and name H5 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H8 ) ( resid 15 and name H5 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name H8 ) ( resid 11 and name H5 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name H8 ) ( resid 23 and name H5 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H1' ) ( resid 4 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H1' ) ( resid 16 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H1' ) ( resid 12 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H1' ) ( resid 24 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H1' ) ( resid 2 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H1' ) ( resid 14 and name H8 ) 6.00 2.00 2.00 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H1' ) ( resid 4 and name H8 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H1' ) ( resid 16 and name H8 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H1' ) ( resid 4 and name H8 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H1' ) ( resid 16 and name H8 ) 6.00 2.00 2.00 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H1' ) ( resid 8 and name H6 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H1' ) ( resid 20 and name H6 ) 4.00 4.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H1' ) ( resid 8 and name H6 ) 4.50 1.50 1.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H1' ) ( resid 20 and name H6 ) 4.50 1.50 1.50 ! ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H1' ) ( resid 3 and name H6 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H1' ) ( resid 15 and name H6 ) 6.00 2.00 2.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H1' ) ( resid 7 and name H6 ) 7.50 2.50 2.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H1' ) ( resid 19 and name H6 ) 7.50 2.50 2.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H1' ) ( resid 7 and name H6 ) 5.00 5.00 0.50 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H1' ) ( resid 19 and name H6 ) 5.00 5.00 0.50 class HSIG type vard scale 10.46847258 sign on average sum force $ksani potential square coeff 0.0 $dn $dr ! @HH_dipolar_sign.tbl ! Bax's HH COSY data ! !sign matters !! H2' to H3' ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H2' ) ( resid 1 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H2' ) ( resid 13 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H2' ) ( resid 3 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H2' ) ( resid 15 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name H2' ) ( resid 5 and name H3' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name H2' ) ( resid 17 and name H3' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H2' ) ( resid 6 and name H3' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H2' ) ( resid 18 and name H3' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H2' ) ( resid 7 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H2' ) ( resid 19 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H2' ) ( resid 8 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H2' ) ( resid 20 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H2' ) ( resid 11 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H2' ) ( resid 23 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name H2' ) ( resid 12 and name H3' ) 0.00 0.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name H2' ) ( resid 24 and name H3' ) 0.00 0.00 5.00 !sign matters !! from H2'' to H3' ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H2'' ) ( resid 1 and name H3' ) -3.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H2'' ) ( resid 13 and name H3' ) -3.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H2'' ) ( resid 3 and name H3' ) -2.30 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H2'' ) ( resid 15 and name H3' ) -2.30 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name H2'' ) ( resid 5 and name H3' ) -1.50 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name H2'' ) ( resid 17 and name H3' ) -1.50 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H2'' ) ( resid 6 and name H3' ) -1.50 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H2'' ) ( resid 18 and name H3' ) -1.50 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H2'' ) ( resid 7 and name H3' ) -2.20 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H2'' ) ( resid 19 and name H3' ) -2.20 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H2'' ) ( resid 8 and name H3' ) -1.60 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H2'' ) ( resid 20 and name H3' ) -1.60 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name H2'' ) ( resid 12 and name H3' ) -3.60 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name H2'' ) ( resid 24 and name H3' ) -3.60 4.00 4.00 ! !!H1' to H2'/H2'' ! assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H1' ) ( resid 1 and name H2' ) -8.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 1 and name H1' ) ( resid 1 and name H2'' ) -10.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H1' ) ( resid 13 and name H2' ) -8.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 13 and name H1' ) ( resid 13 and name H2'' ) -10.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H1' ) ( resid 2 and name H2' ) -4.00 3.00 3.00 !values can be 2 or -12 !assign ( resid 500 and name OO ) ! ( resid 500 and name Z ) ! ( resid 500 and name X ) ! ( resid 500 and name Y ) ! ( resid 2 and name H1' ) ! ( resid 2 and name H2'' ) 2.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 2 and name H1' ) ( resid 2 and name H2'' ) -12.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H1' ) ( resid 14 and name H2' ) -4.00 3.00 3.00 !values can be 2 or -12 !assign ( resid 500 and name OO ) ! ( resid 500 and name Z ) ! ( resid 500 and name X ) ! ( resid 500 and name Y ) ! ( resid 14 and name H1' ) ! ( resid 14 and name H2'' ) 2.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 14 and name H1' ) ( resid 14 and name H2'' ) -12.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H1' ) ( resid 3 and name H2' ) -9.00 5.00 5.00 !values can be 1 or -14 !assign ( resid 500 and name OO ) ! ( resid 500 and name Z ) ! ( resid 500 and name X ) ! ( resid 500 and name Y ) ! ( resid 3 and name H1' ) ! ( resid 3 and name H2'' ) -14.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 3 and name H1' ) ( resid 3 and name H2'' ) -12.0 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H1' ) ( resid 15 and name H2' ) -9.00 5.00 5.00 !values can be 1 or -14 !assign ( resid 500 and name OO ) ! ( resid 500 and name Z ) ! ( resid 500 and name X ) ! ( resid 500 and name Y ) ! ( resid 15 and name H1' ) ! ( resid 15 and name H2'' ) -14.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 15 and name H1' ) ( resid 15 and name H2'' ) -12.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H1' ) ( resid 4 and name H2' ) 2.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 4 and name H1' ) ( resid 4 and name H2'' ) -5.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H1' ) ( resid 16 and name H2' ) 2.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 16 and name H1' ) ( resid 16 and name H2'' ) -5.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name H1' ) ( resid 5 and name H2' ) 5.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 5 and name H1' ) ( resid 5 and name H2'' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name H1' ) ( resid 17 and name H2' ) 5.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 17 and name H1' ) ( resid 17 and name H2'' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H1' ) ( resid 6 and name H2' ) 1.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 6 and name H1' ) ( resid 6 and name H2'' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H1' ) ( resid 18 and name H2' ) 1.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 18 and name H1' ) ( resid 18 and name H2'' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H1' ) ( resid 7 and name H2' ) -1.50 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 7 and name H1' ) ( resid 7 and name H2'' ) -11.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H1' ) ( resid 19 and name H2' ) -1.50 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 19 and name H1' ) ( resid 19 and name H2'' ) -11.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H1' ) ( resid 8 and name H2' ) 2.50 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 8 and name H1' ) ( resid 8 and name H2'' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H1' ) ( resid 20 and name H2' ) 2.50 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 20 and name H1' ) ( resid 20 and name H2'' ) -6.00 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name H1' ) ( resid 10 and name H2' ) 5.00 7.00 7.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 10 and name H1' ) ( resid 10 and name H2'' ) -5.50 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name H1' ) ( resid 22 and name H2' ) 5.00 7.00 7.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 22 and name H1' ) ( resid 22 and name H2'' ) -5.50 5.00 5.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H1' ) ( resid 11 and name H2' ) 0.60 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 11 and name H1' ) ( resid 11 and name H2'' ) -16.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H1' ) ( resid 23 and name H2' ) 0.60 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 23 and name H1' ) ( resid 23 and name H2'' ) -16.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name H1' ) ( resid 12 and name H2' ) -1.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 12 and name H1' ) ( resid 12 and name H2'' ) -16.00 4.00 4.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name H1' ) ( resid 24 and name H2' ) -1.00 3.00 3.00 assign ( resid 500 and name OO ) ( resid 500 and name Z ) ( resid 500 and name X ) ( resid 500 and name Y ) ( resid 24 and name H1' ) ( resid 24 and name H2'' ) -16.00 4.00 4.00 end parameter {*Parameters for the repulsive energy term.*} nbonds cutnb=6.5 rcon=4.0 nbxmod=3 repel=0.8 rexp=2 irex=2 wmin=0.01 tolerance=0.5 end end vector do (store1 = decode(resid)) (name C3') vector show min (store1) (name C3') evaluate ($first_residue = $result) vector show max (store1) (name C3') evaluate ($last_residue = $result) dynamics internal reset ! the base of the tree must be the 5' terminus base (name H5T) evaluate ( $res = $first_residue ) while ($res le $last_residue) loop dna_sugar break (resid $res and name C4') (resid $res and name O4') hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') evaluate ( $res = $res + 1 ) end loop dna_sugar end dynamics internal reset ! print verbose=loopinfo ! print verbose=loopdebug ! print verbose=nodedef ! ! dipolar axis ! group (resid 500 ) hinge rotate (resid 500) evaluate ($res = 1) while ($res le 24) loop group group (resid $res and resname CYT and (name n1 or name c6 or name c5 or name c4 or name n3 or name c2)) !add n4? group (resid $res and resname GUA and (name n9 or name c4 or name n3 or name c2 or name n1 or name c6 or name c5 or name n7 or name c8)) !add n2? group (resid $res and resname ADE and (name n9 or name c4 or name n3 or name c2 or name n1 or name c6 or name c5 or name n7 or name c8)) !add n6? group (resid $res and resname THY and (name n1 or name c6 or name c5 or name c4 or name n3 or name c2)) !add cm? evaluate ($res = $res +1) end loop group set message on echo on end cloop=false auto torsion maxe 10000 end flags exclude * include bond angl impr xdipo end dynamics internal itype=powell nstep=20000 maxcalls=20000 nprint=1 etol=1e-7 gtol=0.01 depred=0.001 end dipo print threshold=2.0 all end evaluate ($rms_dipo=$result) dipo print threshold=0.0 class JCH end evaluate ($rms_JCH=$result) evaluate ($R_JCH=$result*100/20.0) dipo print threshold=0.0 class JCHB end evaluate ($R_JCHB=$result*100/20.0) evaluate ($rms_JCHB=$result) dipo print threshold=0.0 class JCMT end evaluate ($R_JCMT=$result*100/20.0) evaluate ($rms_JCMT=$result) dipo print threshold=0.0 class JADR end evaluate ($R_JADR=$result*100/20.0) evaluate ($rms_JADR=$result) dipo print threshold=0.0 class JADB end evaluate ($R_JADB=$result*100/20.0) evaluate ($rms_JADB=$result) dipo print threshold=0.0 class JCNB end evaluate ($R_JCNB=$result*100/9.85) evaluate ($rms_JCNB=$result) dipo print threshold=0.0 class HABS end evaluate ($rms_HABS=$result) dipo print threshold=0.0 class HSIG end evaluate ($rms_HSIG=$result) ! make sure dipo flag works too flags exclude * include bond angl impr dipo end dynamics internal itype=powell nstep=20000 maxcalls=20000 nprint=1 etol=1e-7 gtol=0.01 depred=0.001 end dipo print threshold=2.0 all end evaluate ($rms_dipo=$result) dipo print threshold=0.0 class JCH end evaluate ($rms_JCH=$result) evaluate ($R_JCH=$result*100/20.0) dipo print threshold=0.0 class JCHB end evaluate ($R_JCHB=$result*100/20.0) evaluate ($rms_JCHB=$result) dipo print threshold=0.0 class JCMT end evaluate ($R_JCMT=$result*100/20.0) evaluate ($rms_JCMT=$result) dipo print threshold=0.0 class JADR end evaluate ($R_JADR=$result*100/20.0) evaluate ($rms_JADR=$result) dipo print threshold=0.0 class JADB end evaluate ($R_JADB=$result*100/20.0) evaluate ($rms_JADB=$result) dipo print threshold=0.0 class JCNB end evaluate ($R_JCNB=$result*100/9.85) evaluate ($rms_JCNB=$result) dipo print threshold=0.0 class HABS end evaluate ($rms_HABS=$result) dipo print threshold=0.0 class HSIG end evaluate ($rms_HSIG=$result) stop