evaluate ($end_count=10) evaluate ($seed=93869099) set seed $seed end parameter ! @rna_dlb_Aug6-2004.param remarks file toppar/dna-rna_rep.param remarks nucleic acid rna-dna parameter file remarks =========================== remarks Bases 18.75% Sugar 56.6% Phos 154.8% remarks K= scale*(kT/sigma**2), scales=Base 0.1875, Sugar 0.566, Phos 1.548 remarks Nonbonded parameters taken from PROLSQ using REPEL function remarks Note: use water parameters in protein_rep.param ! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) ! removed TIP3 water model (ATB 12/30/94) ! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) ! !Please cite the following reference when using these parameters: !G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, ! New Parameters for the Refinement of Nucleic Acid Containing Structures, ! Acta Cryst. D, 52, 57-64 (1996). ! ! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) ! to process properly 5PHO (5'-terminus with phosphate) patch. ! Geometry and charges of -O5'-PO3 group were taken from ! Saenger W. 1984. Principles of Nucleic Acid Structure ! All modifications are placed between: !***AB*** !....included fragment !***AB end*** ! New atomic types were introduced (see dna-rna.top) to describe ! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) ! in addition to existing OH (O5T) ! ! Modified May 2004 D. Bryce. Atom types make more sense and are individual to each type of base. ! Geometries from Clowney et al. JACS 1996 ! 'R' refers to ribose ! 'D' refers to deoxyribose ! 'X' refers to pseudouridine set echo=off message=off end evaluate ($kbond = 1000) evaluate ($kangle = 200) evaluate ($kimpr = 500) !the generic bonds were taken from param11.dna with 3*kq bond C5R O5T $kbond 1.4300 ! 5' end bond C5D O5T $kbond 1.4300 ! 5' end bond C3R O5T $kbond 1.4300 ! 3' end bond C3D O5T $kbond 1.4300 ! 3' end bond HHO O2R $kbond 0.9572 !Phos. - combined RNA/DNA statistics used ! kq x_eq sigma bond P O1P $kbond 1.485 ! 0.015 Phos bond P O2P $kbond 1.485 ! 0.015 P bond P O5R $kbond 1.593 ! 0.010 P bond P O3R $kbond 1.607 ! 0.012 P !***AB*** bond O5H C5R $kbond 1.440 ! 0.020 Sugar RNA bond O5H C5D $kbond 1.440 ! 0.020 Sugar DNA bond P O5H $kbond 1.630 ! 0.020 Phos bond P O1PH $kbond 1.520 ! 0.020 Phos bond P O2PH $kbond 1.520 ! 0.020 Phos bond P OH $kbond 1.520 ! 0.020 Phos !i***AB end*** ! !Sugars !RNA statistics bond O5R C5R $kbond 1.425 ! 0.014 Sugar bond C5R C4R $kbond 1.510 ! 0.013 S bond C4R C3R $kbond 1.524 ! 0.011 S bond C3R C2R $kbond 1.525 ! 0.011 S bond C2R C1R $kbond 1.528 ! 0.010 S bond O4R C1R $kbond 1.414 ! 0.012 S bond O4R C4R $kbond 1.453 ! 0.012 S bond O3R C3R $kbond 1.423 ! 0.013 S bond C2R O2R $kbond 1.413 ! 0.013 S !DNA statistics ! not using !bond O5R C5D 1709.551 1.427 ! 0.014 Sugar !bond C5D C4D 5235.500 1.511 ! 0.008 S !bond C4D C3D 3350.720 1.528 ! 0.010 S !bond C3D C2D 3350.720 1.518 ! 0.010 S !bond C2D C1D 1709.551 1.521 ! 0.014 S !bond O4D C1D 1982.674 1.420 ! 0.013 S !bond O4D C4D 2769.190 1.446 ! 0.011 S !bond O3R C3D 1982.674 1.431 ! 0.013 S !Bases !Base sugar joint bonds (scale from sugar) ! kq x_eq sigma bond C1R N1T $kbond 1.473 ! 0.014 Base bond C1R N1U $kbond 1.469 ! 0.009 B bond C1R N1C $kbond 1.470 ! 0.012 B bond C1R N9G $kbond 1.459 ! 0.009 B bond C1R N9A $kbond 1.462 ! 0.010 B !bond C1D N1T 1709.551 1.473 ! 0.014 B !DNA !bond C1D N1U 4136.691 1.469 ! 0.009 B !bond C1D N1C 2326.889 1.470 ! 0.012 B !bond C1D N9G 4136.691 1.459 ! 0.009 B !bond C1D N9A 3350.720 1.462 ! 0.010 B !cytosine kq x_eq sigma bond C2C O2C $kbond 1.240 !0.009 B bond C4C N4C $kbond 1.335 !0.009 B bond N1C C2C $kbond 1.397 !0.010 B bond N1C C6C $kbond 1.367 !0.006 B bond C2C N3C $kbond 1.353 !0.008 B bond N3C C4C $kbond 1.335 !0.007 B bond C4C C5C $kbond 1.425 !0.008 B bond C5C C6C $kbond 1.339 !0.008 B !thymine bond N1T C2T $kbond 1.376 !0.008 B bond C2T N3T $kbond 1.373 !0.008 B bond N3T C4T $kbond 1.382 !0.008 B bond C4T C5T $kbond 1.445 !0.009 B bond C5T C6T $kbond 1.339 !0.007 B bond C6T N1T $kbond 1.378 !0.007 B bond C2T O2T $kbond 1.220 !0.008 B bond C4T O2T $kbond 1.228 !0.009 B bond C5T CC3E $kbond 1.496 !0.006 B !adenine bond N1A C2A $kbond 1.339 !0.009 B bond C2A N3A $kbond 1.331 !0.009 B bond N3A C4A $kbond 1.344 !0.006 B bond C4A C5A $kbond 1.383 !0.007 B bond C5A C6A $kbond 1.406 !0.009 B bond C6A N1A $kbond 1.351 !0.007 B bond C5A N7A $kbond 1.388 !0.006 B bond N7A C8A $kbond 1.311 !0.007 B bond C8A N9A $kbond 1.373 !0.008 B bond N9A C4A $kbond 1.374 !0.006 B bond C6A N6A $kbond 1.335 !0.008 B !guanine bond N1G C2G $kbond 1.373 !0.008 B bond C2G N3G $kbond 1.323 !0.008 B bond N3G C4G $kbond 1.350 !0.007 B bond C4G C5G $kbond 1.379 !0.007 B bond C5G C6G $kbond 1.419 !0.010 B bond C6G N1G $kbond 1.391 !0.007 B bond C5G N7G $kbond 1.388 !0.006 B bond N7G C8G $kbond 1.305 !0.006 B bond C8G N9G $kbond 1.374 !0.007 B bond N9G C4G $kbond 1.375 !0.008 B bond C2G N2G $kbond 1.341 !0.010 B bond C6G O6G $kbond 1.237 !0.009 B !uracil bond C2U O2U $kbond 1.219 !0.009 B bond C4U O4U $kbond 1.232 !0.008 B bond N1U C2U $kbond 1.381 !0.009 B bond N1U C6U $kbond 1.375 !0.009 B bond C2U N3U $kbond 1.373 !0.007 B bond N3U C4U $kbond 1.380 !0.009 B bond C4U C5U $kbond 1.431 !0.009 B bond C5U C6U $kbond 1.337 !0.009 B ! bonds involving hydrogen atoms DLB 2004 bond H1G N1G $kbond 1.0100 bond H3U N3U $kbond 1.0100 bond H21G N2G $kbond 1.0100 bond H22G N2G $kbond 1.0100 bond H61A N6A $kbond 1.0100 bond H62A N6A $kbond 1.0100 bond H41C N4C $kbond 1.0100 bond H42C N4C $kbond 1.0100 bond H2R O2R $kbond 0.9600 bond C8G H8G $kbond 1.0800 ! these three from Klooster et al Acta Cryst 1991 B47 376-383. bond C8A H8A $kbond 1.0800 ! these three from Klooster et al Acta Cryst 1991 B47 376-383. bond C2A H2A $kbond 1.0890 ! these three from Klooster et al Acta Cryst 1991 B47 376-383. bond C5C H5C $kbond 1.0800 bond C6C H6C $kbond 1.0800 bond C5U H5U $kbond 1.0800 bond C6U H6U $kbond 1.0800 bond C5R H5R $kbond 1.0900 bond C5R H5R2 $kbond 1.0900 bond C1R H1R $kbond 1.0900 bond C2R H2R2 $kbond 1.0900 ! note H2'' is directly bonded to C2'; H2' is bonded to the oxygen bond C3R H3R $kbond 1.0900 bond C4R H4R $kbond 1.0900 bond H5T O5R $kbond 0.9600 bond H3T O3R $kbond 0.9600 ! angles involving hydrogen atoms DLB 2004 angle H2A C2A N1A $kangle 116.00 angle H2A C2A N3A $kangle 115.80 angle H8A C8A N7A $kangle 125.80 angle H8A C8A N9A $kangle 120.60 angle H8G C8G N7G $kangle 125.80 angle H8G C8G N9G $kangle 120.60 angle H1G N1G C6G $kangle 117.50 angle H3U N3U C4U $kangle 116.50 angle H5U C5U C6U $kangle 120.20 angle H6U C6U C5U $kangle 118.65 angle H5C C5C C6C $kangle 121.30 angle H6C C6C C5C $kangle 119.50 angle C4C C5C H5C $kangle 121.30 angle N1C C6C H6C $kangle 119.50 angle N1C C1R H1R $kangle 109.47 !from old file angle C2G N1G H1G $kangle 117.45 angle N9G C1R H1R $kangle 109.47 angle N9A C1R H1R $kangle 109.47 angle C4U C5U H5U $kangle 120.15 angle C2U N3U H3U $kangle 116.50 angle N1U C1R H1R $kangle 109.47 angle N1U C6U H6U $kangle 118.65 ! NH2 groups angle C6A N6A H61A $kangle 120.00 angle C6A N6A H62A $kangle 120.00 angle C4C N4C H41C $kangle 120.00 angle C4C N4C H42C $kangle 120.00 angle C2G N2G H21G $kangle 120.00 angle C2G N2G H22G $kangle 120.00 angle H41C N4C H42C $kangle 120.00 angle H21G N2G H22G $kangle 120.00 angle H61A N6A H62A $kangle 120.00 !sugar angle H1R C1R O4R $kangle 109.47 angle H1R C1R C2R $kangle 109.47 angle H2R C2R C1R $kangle 109.47 angle H2R C2R C3R $kangle 109.47 angle H2R2 C2R C1R $kangle 109.47 angle H2R2 C2R C3R $kangle 112.5 ! alter from 109.47 Aug 6 2004 DLB angle H3R C3R C2R $kangle 109.47 angle H3R C3R C4R $kangle 109.47 angle H4R C4R C3R $kangle 109.47 angle H4R C4R C5R $kangle 109.47 angle H5R C5R C4R $kangle 104.0 !106.0 !102.70 !try altering from 109.47 to improve fit . Aug 9 2004 DLB angle H5R C5R O5R $kangle 109.47 angle H5R2 C5R C4R $kangle 113.0 ! 109.47 alter Aug 11 angle H5R2 C5R O5R $kangle 107.0 !109.47 angle H5R C5R H5R2 $kangle 115.00 !107.80 ! from Klooster et al. alter again Aug 9 2004 DLB angle C3R O3R H3T $kangle 107.30 ! from old file angle C5R O5R H5T $kangle 107.30 angle O3R C3R H3R $kangle 112.0 ! try altering from 109.47 to improve cross-val May 28 angle O2R C2R H2R2 $kangle 111.8 ! try altering from 109.47 to improve cross-val May 28 angle C2R O2R H2R $kangle 107.30 ! from old file angle O4R C4R H4R $kangle 107.0 ! try altering from 109.47 to improve cross-val May 28 !Phos. !the angles were taken from param11.dna with 3*kq !angle HHO OH C5R 139.500 107.300 !angle HHO O5R C5R 139.500 107.300 !angle HHO OH C5D 139.500 107.300 !angle HHO O5R C5D 139.500 107.300 !angle HHO O3R P 139.500 107.300 !angle HHO O2R C2R 139.500 107.300 !angle OH P O3R 144.300 102.600 ! O3'-P-O3P ! ***AB*** !angle O5H C5D C4D 1534.906 110.200 !1.4 P c4'-c5'-O5' (DNA) !angle O5H C5R C4R 1534.906 110.200 !1.4 P c4'-c5'-O5' (RNA) !angle P O5H C5D 1175.163 120.900 !1.6 P c5'-O5'-P (DNA) !angle P O5H C5R 1175.163 120.900 !1.6 P c5'-O5'-P (RNA) !angle O1PH P O2PH 296.074 113.000 !2.0 P O1P-P-O2P !angle OH P O1PH 296.700 113.000 !2.0 P O1P-P-O5T !angle OH P O2PH 296.700 113.000 !2.0 P O2P-P-O5T !angle O5H P O1PH 357.719 106.000 !3.0 P O5'-P-O1P !angle O5H P O2PH 357.719 106.000 !3.0 P O5'-P-O2P !angle O5H P OH 357.719 106.000 !3.0 P O5'-P-O5T ! !*angle OH P O5R 144.300 102.600 ! !*angle OH P O5R 144.300 102.600 ! !*angle OH P O1P 296.700 108.230 ! !*angle OH P O2P 296.700 108.230 ! !***AB end*** ! !angle OH C5R C4R 210.000 112.000 ! !angle OH C5D C4D 210.000 112.000 ! !angle C4D C3D OH 139.500 111.000 ! !angle C4R C3R OH 139.500 111.000 ! !angle C2D C3D OH 139.500 111.000 ! !angle C2R C3R OH 139.500 111.000 ! !angle C3R OH HHO 139.500 107.300 ! !angle C3D OH HHO 139.500 107.300 ! !Phos. - combined RNA/DNA statistics used ! kq x_eq sigma angle O1P P O2P $kangle 119.600 !1.5 P angle O5R P O1P $kangle 108.100 !2.9 P angle O5R P O2P $kangle 108.300 !2.7 P angle O3R P O5R $kangle 104.000 !1.9 P angle O2P P O3R $kangle 108.300 !3.2 P angle O1P P O3R $kangle 107.400 !3.2 P angle O5R C5R C4R $kangle 110.200 !1.4 P angle P O5R C5R $kangle 120.900 !1.6 P angle P O3R C3R $kangle 119.700 !1.2 P !angle O5R C5D C4D 1534.906 110.200 !1.4 P !DNA !angle P O5R C5D 1175.163 120.900 !1.6 P !angle P O3R C3D 2089.178 119.700 !1.2 P !Sugars !RNA statistics ! kq x_eq sigma angle O4R C4R C3R $kangle 103.400 !1.4 S ! alter from 105.5 DLB Aug 6 2004 angle C5R C4R C3R $kangle 118.000 !1.5 S ! alter from 115.5 DLB Aug 6 2004 angle C5R C4R O4R $kangle 109.200 !1.4 S angle C1R O4R C4R $kangle 109.600 !0.9 S angle C4R C3R C2R $kangle 100.00 !1.0 S !alter from 102.7 DLB Aug 6 2004 angle C3R C2R C1R $kangle 101.500 !0.9 S angle O4R C1R C2R $kangle 106.400 !1.4 S angle N1T C1R C2R $kangle 113.400 !1.6 S angle N1C C1R C2R $kangle 113.400 !1.6 S angle N1U C1R C2R $kangle 113.400 !1.6 S angle N9G C1R C2R $kangle 113.400 !1.6 S angle N9A C1R C2R $kangle 113.400 !1.6 S angle O4R C1R N1T $kangle 108.200 !1.0 S angle O4R C1R N1C $kangle 108.200 !1.0 S angle O4R C1R N1U $kangle 108.200 !1.0 S angle O4R C1R N9A $kangle 108.200 !1.0 S angle O4R C1R N9G $kangle 108.200 !1.0 S angle C1R C2R O2R $kangle 110.600 !2.9 S scale from phos. angle C3R C2R O2R $kangle 113.300 !2.9 S scale from phos. angle C4R C3R O3R $kangle 110.500 !2.6 S scale from phos. angle C2R C3R O3R $kangle 111.000 !2.8 S scale from phos. !DNA statistics !angle O4D C4D C3D $kangle 105.600 !1.0 S !angle C5D C4D C3D $kangle 114.700 !1.5 S !angle C5D C4D O4D $kangle 109.400 !1.6 S !angle C1D O4D C4D $kangle 109.700 !1.3 S !angle C4D C3D C2D $kangle 103.200 !1.0 S !angle C3D C2D C1D $kangle 102.700 !1.3 S !angle O4D C1D C2D $kangle 106.100 !1.1 S !angle N1T C1D C2D $kangle 114.200 !1.5 S !angle N1C C1D C2D $kangle 114.200 !1.5 S !angle N1U C1D C2D $kangle 114.200 !1.5 S !angle N9G C1D C2D $kangle 114.200 !1.5 S !angle N9A C1D C2D $kangle 114.200 !1.5 S !angle O4D C1D N1T $kangle 107.800 !0.9 S !angle O4D C1D N1C $kangle 107.800 !0.9 S !angle O4D C1D N1U $kangle 107.800 !0.9 S !angle O4D C1D N9A $kangle 107.800 !0.9 S !angle O4D C1D N9G $kangle 107.800 !0.9 S !angle C4D C3D O3R $kangle 110.300 !2.2 S scale from phos. !angle C2D C3D O3R $kangle 110.600 !2.7 S scale from phos. !Bases !cytosine kq x_eq sigma angle C6C N1C C2C $kangle 120.300 !0.40 B angle N1C C2C N3C $kangle 119.200 !0.70 B angle C2C N3C C4C $kangle 119.900 !0.50 B angle N3C C4C C5C $kangle 121.900 !0.40 B angle C4C C5C C6C $kangle 117.400 !0.50 B angle C5C C6C N1C $kangle 121.000 !0.50 B angle N1C C2C O2C $kangle 118.900 !0.60 B angle N3C C2C O2C $kangle 121.900 !0.70 B angle N3C C4C N4C $kangle 118.000 !0.70 B angle C5C C4C N4C $kangle 120.200 !0.70 B angle C6C N1C C1R $kangle 120.800 !1.20 B scale from sugar angle C2C N1C C1R $kangle 118.800 !1.10 B scale from sugar angle C6C N1C C1D $kangle 120.800 !1.20 B !DNA angle C2C N1C C1D $kangle 118.800 !1.10 B !angle C4C N4C H2 105.000 120.000 !from param11.dna, 3*keq !angle H2 N4C H2 105.000 120.000 !thymine kq x_eq sigma angle C6T N1T C2T $kangle 121.300 !0.50 B angle N1T C2T N3T $kangle 114.600 !0.60 B angle C2T N3T C4T $kangle 127.200 !0.60 B angle N3T C4T C5T $kangle 115.200 !0.60 B angle C4T C5T C6T $kangle 118.000 !0.60 B angle C5T C6T N1T $kangle 123.700 !0.60 B angle N1T C2T O2T $kangle 123.100 !0.80 B angle N3T C2T O2T $kangle 122.300 !0.60 B angle N3T C4T O2T $kangle 119.900 !0.60 B angle C5T C4T O2T $kangle 124.900 !0.70 B angle C4T C5T CC3E $kangle 119.000 !0.60 B angle C6T C5T CC3E $kangle 122.900 !0.60 B angle C6T N1T C1R $kangle 120.400 !1.50 B scale from sugar angle C2T N1T C1R $kangle 118.200 !1.60 B scale from sugar angle C6T N1T C1D $kangle 120.400 !1.50 B !DNA angle C2T N1T C1D $kangle 118.200 !1.60 B !angle C2T N3T HN 105.000 116.500 !from param11.dna, 3*keq !angle C4T N3T HN 105.000 116.500 !adenine kq x_eq sigma angle C6A N1A C2A $kangle 118.600 !0.60 B angle N1A C2A N3A $kangle 129.300 !0.50 B angle C2A N3A C4A $kangle 110.600 !0.50 B angle N3A C4A C5A $kangle 126.800 !0.70 B angle C4A C5A C6A $kangle 117.000 !0.50 B angle C5A C6A N1A $kangle 117.700 !0.50 B angle C4A C5A N7A $kangle 110.700 !0.50 B angle C5A N7A C8A $kangle 103.900 !0.50 B angle N7A C8A N9A $kangle 113.800 !0.50 B angle C8A N9A C4A $kangle 105.800 !0.40 B angle N9A C4A C5A $kangle 105.800 !0.40 B angle N3A C4A N9A $kangle 127.400 !0.80 B angle C6A C5A N7A $kangle 132.300 !0.70 B angle N1A C6A N6A $kangle 118.600 !0.60 B angle C5A C6A N6A $kangle 123.700 !0.80 B angle C8A N9A C1R $kangle 127.700 !1.80 B scale from sugar angle C4A N9A C1R $kangle 126.300 !1.80 B scale from sugar !angle C8A N9A C1D $kangle 127.700 !1.80 B !DNA !angle C4A N9A C1D $kangle 126.300 !1.80 B !angle C6A N6A H2 105.000 120.000 !from param11.dna, 3*keq !angle H2 N6A H2 105.000 120.000 !guanine kq x_eq sigma angle C6G N1G C2G $kangle 125.100 !0.60 B angle N1G C2G N3G $kangle 123.900 !0.60 B angle C2G N3G C4G $kangle 111.900 !0.50 B angle N3G C4G C5G $kangle 128.600 !0.50 B angle C4G C5G C6G $kangle 118.800 !0.60 B angle C5G C6G N1G $kangle 111.500 !0.50 B angle C4G C5G N7G $kangle 110.800 !0.40 B angle C5G N7G C8G $kangle 104.300 !0.50 B angle N7G C8G N9G $kangle 113.100 !0.50 B angle C8G N9G C4G $kangle 106.400 !0.40 B angle N9G C4G C5G $kangle 105.400 !0.40 B angle N3G C4G N9G $kangle 126.000 !0.60 B angle C6G C5G N7G $kangle 130.400 !0.60 B angle N1G C2G N2G $kangle 116.20 !0.90 B angle N3G C2G N2G $kangle 119.900 !0.70 B angle N1G C6G O6G $kangle 119.900 !0.60 B angle C5G C6G O6G $kangle 128.600 !0.60 B angle C8G N9G C1R $kangle 127.000 !1.30 B scale from sugar angle C4G N9G C1R $kangle 126.500 !1.30 B scale from sugar angle C8G N9G C1D $kangle 127.000 !1.30 B !DNA angle C4G N9G C1D $kangle 126.500 !1.30 B !angle C2G N2G H2 105.000 120.000 !from param11.dna, 3*keq !angle H2 N2G H2 105.000 120.000 !angle C2G N1G HN 105.000 119.300 !angle C6G N1G HN 105.000 119.300 !uracile kq x_eq sigma angle C6U N1U C2U $kangle 121.000 !0.60 B angle N1U C2U N3U $kangle 114.900 !0.60 B angle C2U N3U C4U $kangle 127.000 !0.60 B angle N3U C4U C5U $kangle 114.600 !0.60 B angle C4U C5U C6U $kangle 119.700 !0.60 B angle C5U C6U N1U $kangle 122.700 !0.50 B angle N1U C2U O2U $kangle 122.800 !0.70 B angle N3U C2U O2U $kangle 122.200 !0.70 B angle N3U C4U O4U $kangle 119.400 !0.70 B angle C5U C4U O4U $kangle 125.900 !0.60 B angle C6U N1U C1R $kangle 121.200 !1.40 B angle C2U N1U C1R $kangle 117.700 !1.20 B angle C6U N1U C1D $kangle 121.200 !1.40 B !DNA angle C2U N1U C1D $kangle 117.700 !1.20 B !angle C4U O4U HHO 105.000 120.000 !from param11.dna, 3*keq !angle C2U N3U HN 105.000 116.500 !angle C4U N3U HN 105.000 116.500 !pseudouridine copied from Erin's file BOND N1X C2X $kbond 1.344 BOND N1X C6X $kbond 1.389 BOND N1X H1X $kbond 1.010 BOND C2X O2X $kbond 1.238 BOND C2X N3X $kbond 1.373 BOND N3X C4X $kbond 1.399 BOND N3X H3X $kbond 1.010 BOND C4X O4X $kbond 1.222 BOND C4X C5X $kbond 1.442 BOND C5X C6X $kbond 1.343 BOND C5X C1R $kbond 1.518 BOND C6X H6X $kbond 1.010 ANGLe C2X N1X C6X $kangle 122.65 ANGLe C2X N1X H1X $kangle 118.70 ANGLe C6X N1X H1X $kangle 118.64 ANGLe N1X C2X O2X $kangle 121.95 ANGLe N1X C2X N3X $kangle 115.45 ANGLe O2X C2X N3X $kangle 122.58 ANGLe C2X N3X C4X $kangle 126.14 ANGLe C2X N3X H3X $kangle 116.92 ANGLe C4X N3X H3X $kangle 116.94 ANGLe N3X C4X O4X $kangle 118.48 ANGLe N3X C4X C5X $kangle 114.76 ANGLe O4X C4X C5X $kangle 126.76 ANGLe C4X C5X C6X $kangle 119.51 ANGLe C4X C5X C1R $kangle 118.53 ANGLe C6X C5X C1R $kangle 121.94 ANGLe N1X C6X C5X $kangle 121.44 ANGLe N1X C6X H6X $kangle 119.33 ANGLe C5X C6X H6X $kangle 119.23 ANGLe C5X C1R H1R $kangle 109.42 ANGLe C5X C1R O4R 500.0 108.95 ANGLe C5X C1R C2R 500.0 114.43 ! dihedral X CH C5X X 0.3000 2 0.0000 !for PSU just b/c analogous to N1-C1' improper H1R C2R O4R C5X $kimpr 0 -60.4 !PSU improper C1R C4X C6X C5X $kimpr 0 0.0000 improper O4X C5X N3X C4X $kimpr 0 0.0000 improper H3X C4X C2X N3X $kimpr 0 0.0000 improper O2X N3X N1X C2X $kimpr 0 0.0000 improper C5X C4X N3X C2X $kimpr 0 0.0000 improper C4X N3X C2X N1X $kimpr 0 0.0000 improper N3X C2X N1X C6X $kimpr 0 0.0000 improper C2X N1X C6X C5X $kimpr 0 0.0000 improper N1X C6X C5X C4X $kimpr 0 0.0000 improper C6X C5X C4X N3X $kimpr 0 0.0000 improper H6X C5X N1X C6X $kimpr 0 0.0000 improper H1X C2X C6X N1X $kimpr 0 0.0000 NONBonded C2X 0.0900 3.2970 0.0900 3.2970!PSU, same as C NONBonded C4X 0.0900 3.2970 0.0900 3.2970!PSU, same as C NONBonded C6X 0.0900 3.2970 0.0900 3.2970!PSU, same as CF NONBonded C5X 0.0900 3.2970 0.0900 3.2970!PSU, same as CS NONBonded H1X 0.0045 2.6160 0.0045 2.6160!PSU, same as H NONBonded H3X 0.0045 2.6160 0.0045 2.6160!PSU, same as H NONBonded H6X 0.0045 2.6160 0.0045 2.6160!PSU, same as H NONBonded N3X 0.1600 2.8591 0.1600 2.8591!PSU, same as NA NONBonded N1X 0.1600 2.8591 0.1600 2.8591!PSU, same as NA NONBonded H2 0.0045 1.6040 0.0045 1.6040 NONBonded O2X 0.2304 2.7290 0.2304 2.7290!PSU, same as O NONBonded O4X 0.2304 2.7290 0.2304 2.7290!PSU, same as O NONBonded HO 0.0045 1.6040 0.0045 1.6040 NONBonded H 0.0045 1.6040 0.0045 1.6040 nbfix HO O2X 0.05 0.1 0.05 0.1 !for PSU nbfix HO O4X 0.05 0.1 0.05 0.1 !for PSU nbfix H O2X 0.05 0.1 0.05 0.1 !for PSU nbfix H O4X 0.05 0.1 0.05 0.1 !for PSU nbfix H1X O2X 0.05 0.1 0.05 0.1 !for PSU nbfix H1X O4X 0.05 0.1 0.05 0.1 !for PSU nbfix H3X O2X 0.05 0.1 0.05 0.1 !for PSU nbfix H3X O4X 0.05 0.1 0.05 0.1 !for PSU nbfix H6X O2X 0.05 0.1 0.05 0.1 !for PSU nbfix H6X O4X 0.05 0.1 0.05 0.1 !for PSU nbfix H2 O2X 0.05 0.1 0.05 0.1 !for PSU nbfix H2 O4X 0.05 0.1 0.05 0.1 !for PSU !Dihedrals from param11.dna (included for terminal residues) dihedral X C2R C3R X 4.50 3 0.000 dihedral X C4R C3R X 4.50 3 0.000 dihedral X C2R C1R X 4.50 3 0.000 dihedral X C5R O5R X 1.50 3 0.000 dihedral X C3R O3R X 1.50 3 0.000 dihedral X C3R OH X 1.50 3 0.000 dihedral X C5R OH X 1.50 3 0.000 dihedral X C2R O2R X 1.50 3 0.000 dihedral X O5R P X 2.25 3 0.000 dihedral X OH P X 2.25 3 0.000 dihedral OH C5R C4R O4R 4.50 3 0.000 dihedral OH C5R C4R C3R 4.50 3 0.000 ! gamma dihedral C3R O3R P OH 2.25 3 0.000 ! added by infer ! ??? dihedral C3R O3R P OH 2.25 2 0.000 ! ATB, 7-SEP-84 dihedral C5R O5R P OH 2.25 3 0.000 ! added by infer ! ??? dihedral C5R O5R P OH 2.25 2 0.000 ! ATB, 7-SEP-84 ! !**AB** dihedral X C5R O5H X 1.50 3 0.000 ! RNA dihedral X C5D O5H X 1.50 3 0.000 ! DNA dihedral X O5H P X 2.25 3 0.000 ! !***AB end*** !Base hydrogen dihedrals taken from param11.dna DIHEdral X C2G N2G X 18.0 2 180.000 DIHEdral X C6A N6A X 18.0 2 180.000 DIHEdral X C6A N4C X 18.00 2 180.000 DIHEdral X C4C N4C X 18.00 2 180.000 !Dihedrals to keep the two purine rings parallel: !guanine DIHEdral C8G C4G C5G N1G 200.0 2 180.000 DIHEdral C8G C5G C4G C2G 200.0 2 180.000 DIHEdral N3G C4G C5G N7G 100.0 2 180.000 DIHEdral C6G C5G C4G N9G 100.0 2 180.000 !adenine DIHEdral C8A C4A C5A N9A 200.0 2 180.000 ! WYE AND PATCHED RESIDUES DIHEdral C8A C5A C4A C2A 200.0 2 180.000 DIHEdral C8A C4A C5A N3C 200.0 2 180.000 DIHEdral N3A C4A C5A N7A 100.0 2 180.000 DIHEdral C6A C5A C4A N9A 100.0 2 180.000 !Phos. - periodical potentials from combined RNA/DNA statistics ! kq x_eq (sigma in parenthesis) ! comment out DLB July 27 2004 since we have separate dihedral tables *************************************** !dihedral O3R P O5R C5R 1.41 3 6.0 ! alpha !P (20.3) !dihedral P O5R C5R C4R 3.45 0 183.5 ! beta !P (13.0) !dihedral O5R C5R C4R C3R 12.24 3 18.3 ! gamma !S (6.9) !dihedral O5R C5R C4R O4R 24.28 3 14.1 ! !S (4.9) !dihedral C4R C3R O3R P 7.88 0 214.0 ! eps !P (8.6) !dihedral C3R O3R P O5R 1.75 3 0.3 ! zeta !P (18.3) !Impropers taken from param11.dna , 3*kq improper C4R O5R C1R N1T $kimpr 0 35.260 improper C4R O5R C1R N1C $kimpr 0 35.260 improper C4R O5R C1R N9G $kimpr 0 35.260 improper C4R O5R C1R N9A $kimpr 0 35.260 improper C5R O4R C3R C4R $kimpr 0 35.260 improper N1T C2R O4R C1R $kimpr 0 35.260 improper N1C C2R O4R C1R $kimpr 0 35.260 improper N9A C2R O4R C1R $kimpr 0 35.260 improper N9G C2R O4R C1R $kimpr 0 35.260 improper C4R O5R C1R N1U $kimpr 0 35.260 improper N1U C2R O4R C1R $kimpr 0 35.260 improper H5R O5R H5R2 C4R $kimpr 0 65.0 improper H1R C2R O4R N9G $kimpr 0 -65.0 !the following impropers were taken from param11x.dna !the higher kq was used to enforce the ring planarity !cytosine IMPRoper C1R C2C C6C N1C $kimpr 0 0.000 IMPRoper C1D C2C C6C N1C $kimpr 0 0.000 IMPRoper N4C N3C C5C C4C $kimpr 0 0.000 IMPRoper C2C N3C C4C C5C $kimpr 0 0.000 IMPRoper C5C C6C N1C C2C $kimpr 0 0.000 IMPRoper H5C C4C C6C C5C $kimpr 0 0.0 IMPRoper H6C N1C C5C C6C $kimpr 0 0.0 IMPRoper H42C C4C H41C N4C $kimpr 0 0.0 IMPRoper O2C N1C N3C C2C $kimpr 0 0.0 IMPRoper H4R C5R C3R O4R $kimpr 0 65.0 ! from old file IMPRoper H3R C4R C2R O3R $kimpr 0 65.0 ! from old file IMPRoper H2R2 C3R C1R O2R $kimpr 0 65.0 ! from old file IMPRoper H1R C2R O4R N1C $kimpr 0 -65.0 !from old file IMPRoper C5C C4C N4C H41C 25.0 0 180.0 ! checked; H41 is in Hbond. improper C6C N1C C2C N3C $kimpr 0 0.0 improper C4C C5C C6C N1C $kimpr 0 0.0 improper N3C C4C C5C C6C $kimpr 0 0.0 improper N1C C2C N3C C4C $kimpr 0 0.0 !thymine not set up since I am doing RNA IMPRoper C2T N3T C4T C5T $kimpr 0 0.000 IMPRoper C5T C6T N1T C2T $kimpr 0 0.000 IMPRoper C1R C2T C6T N1T $kimpr 0 0.000 IMPRoper C1D C2T C6T N1T $kimpr 0 0.000 !uracil IMPRoper C1R C2U C6U N1U $kimpr 0 0.000 IMPRoper C1D C2U C6U N1U $kimpr 0 0.000 IMPRoper O4U N3U C5U C4U $kimpr 0 0.000 IMPRoper C2U N3U C4U C5U $kimpr 0 0.000 IMPRoper C5U C6U N1U C2U $kimpr 0 0.000 IMPRoper H2 C4U H2 O4U $kimpr 0 0.000 improper H5U C4U C6U C5U $kimpr 0 0.0 improper H3U C2U C4U N3U $kimpr 0 0.0 improper H6U N1U C5U C6U $kimpr 0 0.0 improper O2U N1U N3U C2U $kimpr 0 0.0 improper H1R C2R O4R N1U $kimpr 0 -65.0 improper H6U N1U C5U C6U $kimpr 0 0.0 IMPRoper H3U C2U C4U N3U $kimpr 0 0.000 improper C6U N1U C2U N3U $kimpr 0 0.0 improper C4U C5U C6U N1U $kimpr 0 0.0 improper N3U C4U C5U C6U $kimpr 0 0.0 improper N1U C2U N3U C4U $kimpr 0 0.0 !adenine IMPRoper C4A C5A N7A C8A $kimpr 0 0.000 IMPRoper C5A C4A N9A C8A $kimpr 0 0.000 IMPRoper C6A C5A C4A N9A $kimpr 0 180.000 Improper N3A C4A C5A N7A $kimpr 0 180.0 improper C8A C5A C4A C2A $kimpr 0 180.0 improper C8A C4A C5A N1A $kimpr 0 180.0 improper H8A N7A N9A C8A $kimpr 0 0.0 improper N1A C6A C5A C4A $kimpr 0 0.0 improper C4A N3A C2A N1A $kimpr 0 0.0 improper H2A N1A N3A C2A $kimpr 0 0.0 improper H62A C6A H61A N6A $kimpr 0 0.0 improper H1R C2R O4R N9A $kimpr 0 -65.0 improper C5A C6A N6A H61A 25.0 0 180.0 !check! which one is Hbonded - 61 is. yes improper C8A C4A C5A C6A $kimpr 0 180.00 improper C8A C4A C5A N3A $kimpr 0 180.00 improper C6A C4A C5A N9A $kimpr 0 180.00 improper C2A C4A C5A N9A $kimpr 0 180.00 improper C2A C4A C5A N7A $kimpr 0 180.00 improper C5A C4A N3A C2A $kimpr 0 0.00 improper C6A C5A C4A N3A $kimpr 0 0.00 improper C2A N1A C6A C5A $kimpr 0 0.00 improper N6A N1A C5A C6A $kimpr 0 0.00 improper C5A N7A C8A N9A $kimpr 0 0.00 !infer IMPRoper C1R C4A C8A N9A $kimpr 0 0.000 IMPRoper C1D C4A C8A N9A $kimpr 0 0.000 IMPRoper N9A C4A C5A N7A $kimpr 0 0.000 IMPRoper N7A C8A N9A C4A $kimpr 0 0.000 IMPRoper N3A C2A N1A C6A $kimpr 0 0.000 ! The ring-spanning impropers have been left out. !guanine IMPRoper C4G C5G N7G C8G $kimpr 0 0.000 IMPRoper C5G C4G N9G C8G $kimpr 0 0.000 IMPRoper C6G C5G C4G N3G $kimpr 0 0.000 IMPRoper H8G N7G N9G C8G $kimpr 0 0.0 IMPRoper N3G C4G C5G N7G $kimpr 0 180.0 IMPRoper C8G C4G C5G N1G $kimpr 0 180.0 IMPRoper C8G C5G C4G C2G $kimpr 0 180.0 IMPRoper H22G H21G C2G N2G $kimpr 0 0.0 IMPRoper H1G C2G C6G N1G $kimpr 0 0.0 improper H1R C2R O4R N9G $kimpr 0 -65.0 improper N3G C2G N2G H21G 25.0 0 180.0 ! checked. H21 is in H-bond IMPRoper C1R C4G C8G N9G $kimpr 0 0.000 IMPRoper C1D C4G C8G N9G $kimpr 0 0.000 IMPRoper N9G C4G C5G N7G $kimpr 0 0.000 IMPRoper N7G C8G N9G C4G $kimpr 0 0.000 IMPRoper N3G C2G N1G C6G $kimpr 0 0.000 IMPRoper H2 H2 C2G N2G $kimpr 0 0.000 improper C5G C4G N3G C2G $kimpr 0 0.0 improper N1G C6G C5G C4G $kimpr 0 0.0 improper C2G N1G C6G C5G $kimpr 0 0.0 improper C4G N3G C2G N1G $kimpr 0 0.0 improper O6G N1G C5G C6G $kimpr 0 0.0 improper N2G N3G N1G C2G $kimpr 0 0.0 improper C5G N7G C8G N9G $kimpr 0 0.0 improper N7G C5G C4G N3G $kimpr 0 180.0 improper N9G C5G C4G N3G $kimpr 0 0.0 improper N7G C5G C4G C6G $kimpr 0 0.0 improper N7G C5G C4G C6G $kimpr 0 0.0 improper C8G C5G C4G C2G $kimpr 0 0.0 improper C8G C5G C4G C6G $kimpr 0 180.0 improper N7G C5G C4G C2G $kimpr 0 180.0 improper N9G C5G C4G C2G $kimpr 0 180.0 improper C8G C4G C5G N1G $kimpr 0 180.0 improper N1G C4G C5G N9G $kimpr 0 180.0 improper N9G C4G C5G C6G $kimpr 0 180.0 {* nonbonding parameter section *} {* ============================ *} !! ! This uses a new form of the REPEL function: ! fVDW(R) = RCON *( Rmin ^ IREX - R ^ IREX ) ^ REXP ! ! PROLSQ uses a function of the form: ! fVDW(R) = (1 / 0.5) ^ 4 * ( Rmin ^ 4 - R ^ 4 ) ! ! The epsilon values are arbitrary since the repel function does not depend ! on epsilon. The sigma values come from converting the Van der Waals ! radii of the PROLSQ program into sigma values using the formula: ! Rmin = sigma * 2 ^ (1/6) ! Note: Prolsq decrements Van der Waals radii for non-bonded contacts ! that involve torsion angles (1:4 contacts) by .30 A, and ! hydrogen bonds (X...Y) by .2 A (X-H...Y) by .9. The former ! decrement is accomplished in X-PLOR(online) by using the ! 1-4 nonbonded terms. The latter decrement is accomplished by ! decreasing the van der Waals radius of hydrogens by 0.8 ! and that of O and N by 0.1 A. ! NBONds CUTNB=7.0 WMIN=1.5 REPEl = 1.0 REXPonent = 4 IREXponent = 1 RCONst = 16.0 TOLErance = 0.5 NBXMOD = 5 ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} END ! type van der Waals radius correction applied for hbond evaluate ($vdw_radius_C= 3.7) evaluate ($vdw_radius_N= 3.0) {-0.1} evaluate ($vdw_radius_O= 2.9) {-0.1} evaluate ($vdw_radius_S= 3.6) evaluate ($vdw_radius_FE= 2.4) evaluate ($vdw_radius_H= 2.4) evaluate ($vdw_radius_HH= 1.6) {-0.8} evaluate ($vdw_radius_P= 3.8) evaluate ($vdw_radius_I= 4.3) evaluate ($vdw_radius_C_SP2= 3.4) { convert radii into sigmas } evaluate ($vdw_radius_C = $vdw_radius_C / 2^(1/6)) evaluate ($vdw_radius_N = $vdw_radius_N / 2^(1/6)) evaluate ($vdw_radius_O = $vdw_radius_O / 2^(1/6)) evaluate ($vdw_radius_S = $vdw_radius_S / 2^(1/6)) evaluate ($vdw_radius_FE = $vdw_radius_FE / 2^(1/6)) evaluate ($vdw_radius_H = $vdw_radius_H / 2^(1/6)) evaluate ($vdw_radius_HH = $vdw_radius_HH / 2^(1/6)) evaluate ($vdw_radius_P = $vdw_radius_P / 2^(1/6)) evaluate ($vdw_radius_I = $vdw_radius_I / 2^(1/6)) evaluate ($vdw_radius_C_SP2=$vdw_radius_C_SP2/ 2^(1/6)) { compute 1-4 sigmas } evaluate ($vdw_radius14_C = $vdw_radius_C -0.3/ 2^(1/6)) evaluate ($vdw_radius14_N = $vdw_radius_N -0.3/ 2^(1/6)) evaluate ($vdw_radius14_O = $vdw_radius_O -0.3/ 2^(1/6)) evaluate ($vdw_radius14_S = $vdw_radius_S -0.3/ 2^(1/6)) evaluate ($vdw_radius14_FE = $vdw_radius_FE -0.3/ 2^(1/6)) evaluate ($vdw_radius14_H = $vdw_radius_H -0.3/ 2^(1/6)) evaluate ($vdw_radius14_HH = $vdw_radius_HH -0.3/ 2^(1/6)) evaluate ($vdw_radius14_P = $vdw_radius_P -0.3/ 2^(1/6)) evaluate ($vdw_radius14_I = $vdw_radius_I -0.3/ 2^(1/6)) evaluate ($vdw_radius14_C_SP2=$vdw_radius_C_SP2-0.3/ 2^(1/6)) evaluate ($vdw_eps=0.1) ! ! eps sigma eps(1:4) sigma(1:4) NONBonded C5R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C1R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C2R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C3R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C4R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C5D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C1D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C2D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C3D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C4D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded HN $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH !NONBonded H2 $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH NONBonded HHO $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH !NONBonded H $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH !NONBonded HO $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH ! NONBonded O3R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O4R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O4D $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O5R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O1P $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O2P $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O !NONBonded O2X $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O !NONBonded O4X $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded P $vdw_eps $vdw_radius_P $vdw_eps $vdw_radius14_P NONBonded C2A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C2G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C2U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C2C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C4A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C4C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C4G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C4U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C5A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C5C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C5G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C5U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C6A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C6C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C6G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C6U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C8A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C8C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C8G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded C8U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded N1A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N1C $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N1G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N1U $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N3A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N3C $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N3G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N3U $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N4A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N4C $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N4G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N4U $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N7A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N7G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N6G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N6A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N9G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N2G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded N9A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N NONBonded O2C $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O2U $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O4U $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O6G $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded O2R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded OH $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O NONBonded SD $vdw_eps $vdw_radius_S $vdw_eps $vdw_radius14_S NONBonded CC3E $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C NONBonded N2A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N ! add hydrogen atom values DLB May 2004 NONBonded H1R 0.0045 2.6160 0.0045 2.6160 NONBonded H2R2 0.0045 2.6160 0.0045 2.6160 NONBonded H3R 0.0045 2.6160 0.0045 2.6160 NONBonded H4R 0.0045 2.6160 0.0045 2.6160 NONBonded H5R 0.0045 2.6160 0.0045 2.6160 NONBonded H5R2 0.0045 2.6160 0.0045 2.6160 NONBonded H2A 0.0045 2.6160 0.0045 2.6160 NONBonded H8A 0.0045 2.6160 0.0045 2.6160 NONBonded H61A 0.0045 2.6160 0.0045 2.6160 NONBonded H62A 0.0045 2.6160 0.0045 2.6160 NONBonded H8G 0.0045 2.6160 0.0045 2.6160 NONBonded H1G 0.0045 2.6160 0.0045 2.6160 NONBonded H21G 0.0045 2.6160 0.0045 2.6160 NONBonded H22G 0.0045 2.6160 0.0045 2.6160 NONBonded H5U 0.0045 2.6160 0.0045 2.6160 NONBonded H6U 0.0045 2.6160 0.0045 2.6160 NONBonded H5C 0.0045 2.6160 0.0045 2.6160 NONBonded H6C 0.0045 2.6160 0.0045 2.6160 NONBonded H41C 0.0045 2.6160 0.0045 2.6160 NONBonded H42C 0.0045 2.6160 0.0045 2.6160 NONBonded H3U 0.0045 2.6160 0.0045 2.6160 NONBonded H2R 0.0045 1.6040 0.0045 1.6040 NONBonded H3T 0.0045 1.6040 0.0045 1.6040 NONBonded H5T 0.0045 1.6040 0.0045 1.6040 ! added in from dna-rna.param on June 21, 2004 DLB ! the following NBFIXes are for DNA-DNA hydrogen bonding ! terms ! ------1-4------ ! A B A B ! [Kcal/(mol A^12)] [Kcal/(mol A^6)] ! !nbfix H2R ON 0.05 0.1 0.05 0.1 !nbfix H2R O3R 0.05 0.1 0.05 0.1 !nbfix H2R O5R 0.05 0.1 0.05 0.1 !nbfix H2R OH 0.05 0.1 0.05 0.1 !nbfix H2R O2R 0.05 0.1 0.05 0.1 !nbfix H2R NC 0.05 0.1 0.05 0.1 !nbfix HN O2R 0.05 0.1 0.05 0.1 ! try to fix base-pairing H-bonds only, to start. DLB June 21 2004 !GC base pairs nbfix H41C O6G 0.05 0.1 0.05 0.1 nbfix H1G N3C 0.05 0.1 0.05 0.1 nbfix H21G O2C 0.05 0.1 0.05 0.1 ! UA base pairs nbfix H61A O4U 0.05 0.1 0.05 0.1 nbfix H3U N1A 0.05 0.1 0.05 0.1 set echo=on message=on end ! @par_axis.pro remark para_anis.pro remark molecule for anisotropy set message off echo off end evaluate ($kbon = 1000) ! kcal / mol-A^2 evaluate ($kang = 500) ! kcal / mol-rad^2 evaluate ($kchi = 500) ! kcal / mol-rad^2 evaluate ($kback = 500) evaluate ($kssbon = 1000) evaluate ($kssang = 500) evaluate ($kpla = 500) ! kcal / mol-rad^2 evaluate ($kdih = 0) ! kcal / mol-rad^2 ! BONDS bonds OOO XXX $kbon 3.00 bonds OOO YYY $kbon 3.00 bonds OOO ZZZ $kbon 3.00 ! ANGLES angle XXX OOO YYY $kang 90.0 angle XXX OOO ZZZ $kang 90.0 angle YYY OOO ZZZ $kang 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 structure ! @h35psu.dlb2.psf PSF 22 !NTITLE REMARKS FILENAME="h35psu.dlb.psf" REMARKS REMARKS geometric energy function parameters for distance geometry and REMARKS simulated annealing. REMARKS REMARKS history: REMARKS REMARKS derived from parnah1er1.dna, MN 1991 REMARKS REMARKS parnah1er1.dna derived from parmdna8. LN and MP 1984 REMARKS H-bond wells made 0.5 kcal deeper to improve basepair energies REMARKS 8/20/84/ln REMARKS H stretch & bend constants from URACIL normal mode fit. REMARKS Magnesium (fudge) and spermine included. REMARKS all references to water removed, ATB, 3-JAN-85 REMARKS ALL IMPROPERS force constants increased to 500 to REMARKS ensure perfect planes and chirality: GMC 1987 REMARKS DIHEDRAL force constants that keep purin rings parallel REMARKS increased to 500 (MN 7-NOV-86) REMARKS includes parameters for purine GMC 1987 REMARKS various changes Michael Nilges and John Kuszewski, 1991 REMARKS DATE:05-Feb-03 20:14:58 created by user: ecabello 771 !NATOM 1 H351 1 GUA H5T H5T 0.250000 1.00800 0 2 H351 1 GUA O5' O5R -0.400000 15.9994 0 3 H351 1 GUA C5' C5R 0.800000E-01 12.0110 0 4 H351 1 GUA H5' H5R 0.350000E-01 1.00800 0 5 H351 1 GUA H5'' H5R2 0.350000E-01 1.00800 0 6 H351 1 GUA C4' C4R 0.650000E-01 12.0110 0 7 H351 1 GUA H4' H4R 0.350000E-01 1.00800 0 8 H351 1 GUA O4' O4R -0.300000 15.9994 0 9 H351 1 GUA C1' C1R 0.165000 12.0110 0 10 H351 1 GUA H1' H1R 0.350000E-01 1.00800 0 11 H351 1 GUA N9 N9G -0.190000 14.0067 0 12 H351 1 GUA C4 C4G 0.190000 12.0110 0 13 H351 1 GUA N3 N3G -0.500000 14.0067 0 14 H351 1 GUA C2 C2G 0.500000 12.0110 0 15 H351 1 GUA N2 N2G -0.420000 14.0067 0 16 H351 1 GUA H21 H21G 0.210000 1.00800 0 17 H351 1 GUA H22 H22G 0.210000 1.00800 0 18 H351 1 GUA N1 N1G -0.260000 14.0067 0 19 H351 1 GUA H1 H1G 0.260000 1.00800 0 20 H351 1 GUA C6 C6G 0.300000 12.0110 0 21 H351 1 GUA O6 O6G -0.300000 15.9994 0 22 H351 1 GUA C5 C5G 0.200000E-01 12.0110 0 23 H351 1 GUA N7 N7G -0.250000 14.0067 0 24 H351 1 GUA C8 C8G 0.195000 12.0110 0 25 H351 1 GUA H8 H8G 0.350000E-01 1.00800 0 26 H351 1 GUA C2' C2R 0.115000 12.0110 0 27 H351 1 GUA H2'' H2R2 0.350000E-01 1.00800 0 28 H351 1 GUA O2' O2R -0.400000 15.9994 0 29 H351 1 GUA H2' H2R 0.250000 1.00800 0 30 H351 1 GUA C3' C3R -0.350000E-01 12.0110 0 31 H351 1 GUA H3' H3R 0.350000E-01 1.00800 0 32 H351 1 GUA O3' O3R -0.360000 15.9994 0 33 H351 2 GUA P P 1.20000 30.9740 0 34 H351 2 GUA O1P O1P -0.400000 15.9994 0 35 H351 2 GUA O2P O2P -0.400000 15.9994 0 36 H351 2 GUA O5' O5R -0.360000 15.9994 0 37 H351 2 GUA C5' C5R -0.700000E-01 12.0110 0 38 H351 2 GUA H5' H5R 0.350000E-01 1.00800 0 39 H351 2 GUA H5'' H5R2 0.350000E-01 1.00800 0 40 H351 2 GUA C4' C4R 0.650000E-01 12.0110 0 41 H351 2 GUA H4' H4R 0.350000E-01 1.00800 0 42 H351 2 GUA O4' O4R -0.300000 15.9994 0 43 H351 2 GUA C1' C1R 0.165000 12.0110 0 44 H351 2 GUA H1' H1R 0.350000E-01 1.00800 0 45 H351 2 GUA N9 N9G -0.190000 14.0067 0 46 H351 2 GUA C4 C4G 0.190000 12.0110 0 47 H351 2 GUA N3 N3G -0.500000 14.0067 0 48 H351 2 GUA C2 C2G 0.500000 12.0110 0 49 H351 2 GUA N2 N2G -0.420000 14.0067 0 50 H351 2 GUA H21 H21G 0.210000 1.00800 0 51 H351 2 GUA H22 H22G 0.210000 1.00800 0 52 H351 2 GUA N1 N1G -0.260000 14.0067 0 53 H351 2 GUA H1 H1G 0.260000 1.00800 0 54 H351 2 GUA C6 C6G 0.300000 12.0110 0 55 H351 2 GUA O6 O6G -0.300000 15.9994 0 56 H351 2 GUA C5 C5G 0.200000E-01 12.0110 0 57 H351 2 GUA N7 N7G -0.250000 14.0067 0 58 H351 2 GUA C8 C8G 0.195000 12.0110 0 59 H351 2 GUA H8 H8G 0.350000E-01 1.00800 0 60 H351 2 GUA C2' C2R 0.115000 12.0110 0 61 H351 2 GUA H2'' H2R2 0.350000E-01 1.00800 0 62 H351 2 GUA O2' O2R -0.400000 15.9994 0 63 H351 2 GUA H2' H2R 0.250000 1.00800 0 64 H351 2 GUA C3' C3R -0.350000E-01 12.0110 0 65 H351 2 GUA H3' H3R 0.350000E-01 1.00800 0 66 H351 2 GUA O3' O3R -0.360000 15.9994 0 67 H351 3 GUA P P 1.20000 30.9740 0 68 H351 3 GUA O1P O1P -0.400000 15.9994 0 69 H351 3 GUA O2P O2P -0.400000 15.9994 0 70 H351 3 GUA O5' O5R -0.360000 15.9994 0 71 H351 3 GUA C5' C5R -0.700000E-01 12.0110 0 72 H351 3 GUA H5' H5R 0.350000E-01 1.00800 0 73 H351 3 GUA H5'' H5R2 0.350000E-01 1.00800 0 74 H351 3 GUA C4' C4R 0.650000E-01 12.0110 0 75 H351 3 GUA H4' H4R 0.350000E-01 1.00800 0 76 H351 3 GUA O4' O4R -0.300000 15.9994 0 77 H351 3 GUA C1' C1R 0.165000 12.0110 0 78 H351 3 GUA H1' H1R 0.350000E-01 1.00800 0 79 H351 3 GUA N9 N9G -0.190000 14.0067 0 80 H351 3 GUA C4 C4G 0.190000 12.0110 0 81 H351 3 GUA N3 N3G -0.500000 14.0067 0 82 H351 3 GUA C2 C2G 0.500000 12.0110 0 83 H351 3 GUA N2 N2G -0.420000 14.0067 0 84 H351 3 GUA H21 H21G 0.210000 1.00800 0 85 H351 3 GUA H22 H22G 0.210000 1.00800 0 86 H351 3 GUA N1 N1G -0.260000 14.0067 0 87 H351 3 GUA H1 H1G 0.260000 1.00800 0 88 H351 3 GUA C6 C6G 0.300000 12.0110 0 89 H351 3 GUA O6 O6G -0.300000 15.9994 0 90 H351 3 GUA C5 C5G 0.200000E-01 12.0110 0 91 H351 3 GUA N7 N7G -0.250000 14.0067 0 92 H351 3 GUA C8 C8G 0.195000 12.0110 0 93 H351 3 GUA H8 H8G 0.350000E-01 1.00800 0 94 H351 3 GUA C2' C2R 0.115000 12.0110 0 95 H351 3 GUA H2'' H2R2 0.350000E-01 1.00800 0 96 H351 3 GUA O2' O2R -0.400000 15.9994 0 97 H351 3 GUA H2' H2R 0.250000 1.00800 0 98 H351 3 GUA C3' C3R -0.350000E-01 12.0110 0 99 H351 3 GUA H3' H3R 0.350000E-01 1.00800 0 100 H351 3 GUA O3' O3R -0.360000 15.9994 0 101 H351 4 CYT P P 1.20000 30.9740 0 102 H351 4 CYT O1P O1P -0.400000 15.9994 0 103 H351 4 CYT O2P O2P -0.400000 15.9994 0 104 H351 4 CYT O5' O5R -0.360000 15.9994 0 105 H351 4 CYT C5' C5R -0.700000E-01 12.0110 0 106 H351 4 CYT H5' H5R 0.350000E-01 1.00800 0 107 H351 4 CYT H5'' H5R2 0.350000E-01 1.00800 0 108 H351 4 CYT C4' C4R 0.650000E-01 12.0110 0 109 H351 4 CYT H4' H4R 0.350000E-01 1.00800 0 110 H351 4 CYT O4' O4R -0.300000 15.9994 0 111 H351 4 CYT C1' C1R 0.165000 12.0110 0 112 H351 4 CYT H1' H1R 0.350000E-01 1.00800 0 113 H351 4 CYT N1 N1C -0.190000 14.0067 0 114 H351 4 CYT C6 C6C 0.155000 12.0110 0 115 H351 4 CYT H6 H6C 0.350000E-01 1.00800 0 116 H351 4 CYT C2 C2C 0.300000 12.0110 0 117 H351 4 CYT O2 O2C -0.300000 15.9994 0 118 H351 4 CYT N3 N3C -0.280000 14.0067 0 119 H351 4 CYT C4 C4C 0.280000 12.0110 0 120 H351 4 CYT N4 N4C -0.420000 14.0067 0 121 H351 4 CYT H41 H41C 0.210000 1.00800 0 122 H351 4 CYT H42 H42C 0.210000 1.00800 0 123 H351 4 CYT C5 C5C -0.350000E-01 12.0110 0 124 H351 4 CYT H5 H5C 0.350000E-01 1.00800 0 125 H351 4 CYT C2' C2R 0.115000 12.0110 0 126 H351 4 CYT H2'' H2R2 0.350000E-01 1.00800 0 127 H351 4 CYT O2' O2R -0.400000 15.9994 0 128 H351 4 CYT H2' H2R 0.250000 1.00800 0 129 H351 4 CYT C3' C3R -0.350000E-01 12.0110 0 130 H351 4 CYT H3' H3R 0.350000E-01 1.00800 0 131 H351 4 CYT O3' O3R -0.360000 15.9994 0 132 H351 5 URI P P 1.20000 30.9740 0 133 H351 5 URI O1P O1P -0.400000 15.9994 0 134 H351 5 URI O2P O2P -0.400000 15.9994 0 135 H351 5 URI O5' O5R -0.360000 15.9994 0 136 H351 5 URI C5' C5R -0.700000E-01 12.0110 0 137 H351 5 URI H5' H5R 0.350000E-01 1.00800 0 138 H351 5 URI H5'' H5R2 0.350000E-01 1.00800 0 139 H351 5 URI C4' C4R 0.650000E-01 12.0110 0 140 H351 5 URI H4' H4R 0.350000E-01 1.00800 0 141 H351 5 URI O4' O4R -0.300000 15.9994 0 142 H351 5 URI C1' C1R 0.165000 12.0110 0 143 H351 5 URI H1' H1R 0.350000E-01 1.00800 0 144 H351 5 URI N1 N1U -0.190000 14.0067 0 145 H351 5 URI C6 C6U 0.155000 12.0110 0 146 H351 5 URI H6 H6U 0.350000E-01 1.00800 0 147 H351 5 URI C2 C2U 0.350000 12.0110 0 148 H351 5 URI O2 O2U -0.350000 15.9994 0 149 H351 5 URI N3 N3U -0.260000 14.0067 0 150 H351 5 URI H3 H3U 0.260000 1.00800 0 151 H351 5 URI C4 C4U 0.300000 12.0110 0 152 H351 5 URI O4 O4U -0.300000 15.9994 0 153 H351 5 URI C5 C5U -0.350000E-01 12.0110 0 154 H351 5 URI H5 H5U 0.350000E-01 1.00800 0 155 H351 5 URI C2' C2R 0.115000 12.0110 0 156 H351 5 URI H2'' H2R2 0.350000E-01 1.00800 0 157 H351 5 URI O2' O2R -0.400000 15.9994 0 158 H351 5 URI H2' H2R 0.250000 1.00800 0 159 H351 5 URI C3' C3R -0.350000E-01 12.0110 0 160 H351 5 URI H3' H3R 0.350000E-01 1.00800 0 161 H351 5 URI O3' O3R -0.360000 15.9994 0 162 H351 6 ADE P P 1.20000 30.9740 0 163 H351 6 ADE O1P O1P -0.400000 15.9994 0 164 H351 6 ADE O2P O2P -0.400000 15.9994 0 165 H351 6 ADE O5' O5R -0.360000 15.9994 0 166 H351 6 ADE C5' C5R -0.700000E-01 12.0110 0 167 H351 6 ADE H5' H5R 0.350000E-01 1.00800 0 168 H351 6 ADE H5'' H5R2 0.350000E-01 1.00800 0 169 H351 6 ADE C4' C4R 0.650000E-01 12.0110 0 170 H351 6 ADE H4' H4R 0.350000E-01 1.00800 0 171 H351 6 ADE O4' O4R -0.300000 15.9994 0 172 H351 6 ADE C1' C1R 0.165000 12.0110 0 173 H351 6 ADE H1' H1R 0.350000E-01 1.00800 0 174 H351 6 ADE N9 N9A -0.190000 14.0067 0 175 H351 6 ADE C4 C4A 0.190000 12.0110 0 176 H351 6 ADE N3 N3A -0.260000 14.0067 0 177 H351 6 ADE C2 C2A 0.225000 12.0110 0 178 H351 6 ADE H2 H2A 0.350000E-01 1.00800 0 179 H351 6 ADE N1 N1A -0.280000 14.0067 0 180 H351 6 ADE C6 C6A 0.280000 12.0110 0 181 H351 6 ADE N6 N6A -0.420000 14.0067 0 182 H351 6 ADE H61 H61A 0.210000 1.00800 0 183 H351 6 ADE H62 H62A 0.210000 1.00800 0 184 H351 6 ADE C5 C5A 0.200000E-01 12.0110 0 185 H351 6 ADE N7 N7A -0.250000 14.0067 0 186 H351 6 ADE C8 C8A 0.195000 12.0110 0 187 H351 6 ADE H8 H8A 0.350000E-01 1.00800 0 188 H351 6 ADE C2' C2R 0.115000 12.0110 0 189 H351 6 ADE H2'' H2R2 0.350000E-01 1.00800 0 190 H351 6 ADE O2' O2R -0.400000 15.9994 0 191 H351 6 ADE H2' H2R 0.250000 1.00800 0 192 H351 6 ADE C3' C3R -0.350000E-01 12.0110 0 193 H351 6 ADE H3' H3R 0.350000E-01 1.00800 0 194 H351 6 ADE O3' O3R -0.360000 15.9994 0 195 H351 7 ADE P P 1.20000 30.9740 0 196 H351 7 ADE O1P O1P -0.400000 15.9994 0 197 H351 7 ADE O2P O2P -0.400000 15.9994 0 198 H351 7 ADE O5' O5R -0.360000 15.9994 0 199 H351 7 ADE C5' C5R -0.700000E-01 12.0110 0 200 H351 7 ADE H5' H5R 0.350000E-01 1.00800 0 201 H351 7 ADE H5'' H5R2 0.350000E-01 1.00800 0 202 H351 7 ADE C4' C4R 0.650000E-01 12.0110 0 203 H351 7 ADE H4' H4R 0.350000E-01 1.00800 0 204 H351 7 ADE O4' O4R -0.300000 15.9994 0 205 H351 7 ADE C1' C1R 0.165000 12.0110 0 206 H351 7 ADE H1' H1R 0.350000E-01 1.00800 0 207 H351 7 ADE N9 N9A -0.190000 14.0067 0 208 H351 7 ADE C4 C4A 0.190000 12.0110 0 209 H351 7 ADE N3 N3A -0.260000 14.0067 0 210 H351 7 ADE C2 C2A 0.225000 12.0110 0 211 H351 7 ADE H2 H2A 0.350000E-01 1.00800 0 212 H351 7 ADE N1 N1A -0.280000 14.0067 0 213 H351 7 ADE C6 C6A 0.280000 12.0110 0 214 H351 7 ADE N6 N6A -0.420000 14.0067 0 215 H351 7 ADE H61 H61A 0.210000 1.00800 0 216 H351 7 ADE H62 H62A 0.210000 1.00800 0 217 H351 7 ADE C5 C5A 0.200000E-01 12.0110 0 218 H351 7 ADE N7 N7A -0.250000 14.0067 0 219 H351 7 ADE C8 C8A 0.195000 12.0110 0 220 H351 7 ADE H8 H8A 0.350000E-01 1.00800 0 221 H351 7 ADE C2' C2R 0.115000 12.0110 0 222 H351 7 ADE H2'' H2R2 0.350000E-01 1.00800 0 223 H351 7 ADE O2' O2R -0.400000 15.9994 0 224 H351 7 ADE H2' H2R 0.250000 1.00800 0 225 H351 7 ADE C3' C3R -0.350000E-01 12.0110 0 226 H351 7 ADE H3' H3R 0.350000E-01 1.00800 0 227 H351 7 ADE O3' O3R -0.360000 15.9994 0 228 H351 8 URI P P 1.20000 30.9740 0 229 H351 8 URI O1P O1P -0.400000 15.9994 0 230 H351 8 URI O2P O2P -0.400000 15.9994 0 231 H351 8 URI O5' O5R -0.360000 15.9994 0 232 H351 8 URI C5' C5R -0.700000E-01 12.0110 0 233 H351 8 URI H5' H5R 0.350000E-01 1.00800 0 234 H351 8 URI H5'' H5R2 0.350000E-01 1.00800 0 235 H351 8 URI C4' C4R 0.650000E-01 12.0110 0 236 H351 8 URI H4' H4R 0.350000E-01 1.00800 0 237 H351 8 URI O4' O4R -0.300000 15.9994 0 238 H351 8 URI C1' C1R 0.165000 12.0110 0 239 H351 8 URI H1' H1R 0.350000E-01 1.00800 0 240 H351 8 URI N1 N1U -0.190000 14.0067 0 241 H351 8 URI C6 C6U 0.155000 12.0110 0 242 H351 8 URI H6 H6U 0.350000E-01 1.00800 0 243 H351 8 URI C2 C2U 0.350000 12.0110 0 244 H351 8 URI O2 O2U -0.350000 15.9994 0 245 H351 8 URI N3 N3U -0.260000 14.0067 0 246 H351 8 URI H3 H3U 0.260000 1.00800 0 247 H351 8 URI C4 C4U 0.300000 12.0110 0 248 H351 8 URI O4 O4U -0.300000 15.9994 0 249 H351 8 URI C5 C5U -0.350000E-01 12.0110 0 250 H351 8 URI H5 H5U 0.350000E-01 1.00800 0 251 H351 8 URI C2' C2R 0.115000 12.0110 0 252 H351 8 URI H2'' H2R2 0.350000E-01 1.00800 0 253 H351 8 URI O2' O2R -0.400000 15.9994 0 254 H351 8 URI H2' H2R 0.250000 1.00800 0 255 H351 8 URI C3' C3R -0.350000E-01 12.0110 0 256 H351 8 URI H3' H3R 0.350000E-01 1.00800 0 257 H351 8 URI O3' O3R -0.360000 15.9994 0 258 H351 9 GUA P P 1.20000 30.9740 0 259 H351 9 GUA O1P O1P -0.400000 15.9994 0 260 H351 9 GUA O2P O2P -0.400000 15.9994 0 261 H351 9 GUA O5' O5R -0.360000 15.9994 0 262 H351 9 GUA C5' C5R -0.700000E-01 12.0110 0 263 H351 9 GUA H5' H5R 0.350000E-01 1.00800 0 264 H351 9 GUA H5'' H5R2 0.350000E-01 1.00800 0 265 H351 9 GUA C4' C4R 0.650000E-01 12.0110 0 266 H351 9 GUA H4' H4R 0.350000E-01 1.00800 0 267 H351 9 GUA O4' O4R -0.300000 15.9994 0 268 H351 9 GUA C1' C1R 0.165000 12.0110 0 269 H351 9 GUA H1' H1R 0.350000E-01 1.00800 0 270 H351 9 GUA N9 N9G -0.190000 14.0067 0 271 H351 9 GUA C4 C4G 0.190000 12.0110 0 272 H351 9 GUA N3 N3G -0.500000 14.0067 0 273 H351 9 GUA C2 C2G 0.500000 12.0110 0 274 H351 9 GUA N2 N2G -0.420000 14.0067 0 275 H351 9 GUA H21 H21G 0.210000 1.00800 0 276 H351 9 GUA H22 H22G 0.210000 1.00800 0 277 H351 9 GUA N1 N1G -0.260000 14.0067 0 278 H351 9 GUA H1 H1G 0.260000 1.00800 0 279 H351 9 GUA C6 C6G 0.300000 12.0110 0 280 H351 9 GUA O6 O6G -0.300000 15.9994 0 281 H351 9 GUA C5 C5G 0.200000E-01 12.0110 0 282 H351 9 GUA N7 N7G -0.250000 14.0067 0 283 H351 9 GUA C8 C8G 0.195000 12.0110 0 284 H351 9 GUA H8 H8G 0.350000E-01 1.00800 0 285 H351 9 GUA C2' C2R 0.115000 12.0110 0 286 H351 9 GUA H2'' H2R2 0.350000E-01 1.00800 0 287 H351 9 GUA O2' O2R -0.400000 15.9994 0 288 H351 9 GUA H2' H2R 0.250000 1.00800 0 289 H351 9 GUA C3' C3R -0.350000E-01 12.0110 0 290 H351 9 GUA H3' H3R 0.350000E-01 1.00800 0 291 H351 9 GUA O3' O3R -0.360000 15.9994 0 292 H351 10 PSU P P 1.20000 30.9740 0 293 H351 10 PSU O1P O1P -0.400000 15.9994 0 294 H351 10 PSU O2P O2P -0.400000 15.9994 0 295 H351 10 PSU O5' O5R -0.360000 15.9994 0 296 H351 10 PSU C5' C5R -0.700000E-01 12.0110 0 297 H351 10 PSU H5' H5R 0.350000E-01 1.00800 0 298 H351 10 PSU H5'' H5R2 0.350000E-01 1.00800 0 299 H351 10 PSU C4' C4R 0.650000E-01 12.0110 0 300 H351 10 PSU H4' H4R 0.350000E-01 1.00800 0 301 H351 10 PSU O4' O4R -0.300000 15.9994 0 302 H351 10 PSU C1' C1R 0.850000E-01 12.0110 0 303 H351 10 PSU H1' H1R 0.350000E-01 1.00800 0 304 H351 10 PSU C5 C5X 0.800000E-01 12.0110 0 305 H351 10 PSU N1 N1X -0.260000 14.0070 0 306 H351 10 PSU H1 H1X 0.260000 1.00800 0 307 H351 10 PSU C6 C6X 0.000000E+00 12.0110 0 308 H351 10 PSU H6 H6X 0.000000E+00 1.00800 0 309 H351 10 PSU C2 C2X 0.350000 12.0110 0 310 H351 10 PSU O2 O2X -0.350000 15.9990 0 311 H351 10 PSU N3 N3X -0.260000 14.0070 0 312 H351 10 PSU H3 H3X 0.260000 1.00800 0 313 H351 10 PSU C4 C4X 0.300000 12.0110 0 314 H351 10 PSU O4 O4X -0.300000 15.9990 0 315 H351 10 PSU C2' C2R 0.115000 12.0110 0 316 H351 10 PSU H2'' H2R2 0.350000E-01 1.00800 0 317 H351 10 PSU O2' O2R -0.400000 15.9994 0 318 H351 10 PSU H2' H2R 0.250000 1.00800 0 319 H351 10 PSU C3' C3R -0.350000E-01 12.0110 0 320 H351 10 PSU H3' H3R 0.350000E-01 1.00800 0 321 H351 10 PSU O3' O3R -0.360000 15.9994 0 322 H351 11 URI P P 1.20000 30.9740 0 323 H351 11 URI O1P O1P -0.400000 15.9994 0 324 H351 11 URI O2P O2P -0.400000 15.9994 0 325 H351 11 URI O5' O5R -0.360000 15.9994 0 326 H351 11 URI C5' C5R -0.700000E-01 12.0110 0 327 H351 11 URI H5' H5R 0.350000E-01 1.00800 0 328 H351 11 URI H5'' H5R2 0.350000E-01 1.00800 0 329 H351 11 URI C4' C4R 0.650000E-01 12.0110 0 330 H351 11 URI H4' H4R 0.350000E-01 1.00800 0 331 H351 11 URI O4' O4R -0.300000 15.9994 0 332 H351 11 URI C1' C1R 0.165000 12.0110 0 333 H351 11 URI H1' H1R 0.350000E-01 1.00800 0 334 H351 11 URI N1 N1U -0.190000 14.0067 0 335 H351 11 URI C6 C6U 0.155000 12.0110 0 336 H351 11 URI H6 H6U 0.350000E-01 1.00800 0 337 H351 11 URI C2 C2U 0.350000 12.0110 0 338 H351 11 URI O2 O2U -0.350000 15.9994 0 339 H351 11 URI N3 N3U -0.260000 14.0067 0 340 H351 11 URI H3 H3U 0.260000 1.00800 0 341 H351 11 URI C4 C4U 0.300000 12.0110 0 342 H351 11 URI O4 O4U -0.300000 15.9994 0 343 H351 11 URI C5 C5U -0.350000E-01 12.0110 0 344 H351 11 URI H5 H5U 0.350000E-01 1.00800 0 345 H351 11 URI C2' C2R 0.115000 12.0110 0 346 H351 11 URI H2'' H2R2 0.350000E-01 1.00800 0 347 H351 11 URI O2' O2R -0.400000 15.9994 0 348 H351 11 URI H2' H2R 0.250000 1.00800 0 349 H351 11 URI C3' C3R -0.350000E-01 12.0110 0 350 H351 11 URI H3' H3R 0.350000E-01 1.00800 0 351 H351 11 URI O3' O3R -0.360000 15.9994 0 352 H351 12 GUA P P 1.20000 30.9740 0 353 H351 12 GUA O1P O1P -0.400000 15.9994 0 354 H351 12 GUA O2P O2P -0.400000 15.9994 0 355 H351 12 GUA O5' O5R -0.360000 15.9994 0 356 H351 12 GUA C5' C5R -0.700000E-01 12.0110 0 357 H351 12 GUA H5' H5R 0.350000E-01 1.00800 0 358 H351 12 GUA H5'' H5R2 0.350000E-01 1.00800 0 359 H351 12 GUA C4' C4R 0.650000E-01 12.0110 0 360 H351 12 GUA H4' H4R 0.350000E-01 1.00800 0 361 H351 12 GUA O4' O4R -0.300000 15.9994 0 362 H351 12 GUA C1' C1R 0.165000 12.0110 0 363 H351 12 GUA H1' H1R 0.350000E-01 1.00800 0 364 H351 12 GUA N9 N9G -0.190000 14.0067 0 365 H351 12 GUA C4 C4G 0.190000 12.0110 0 366 H351 12 GUA N3 N3G -0.500000 14.0067 0 367 H351 12 GUA C2 C2G 0.500000 12.0110 0 368 H351 12 GUA N2 N2G -0.420000 14.0067 0 369 H351 12 GUA H21 H21G 0.210000 1.00800 0 370 H351 12 GUA H22 H22G 0.210000 1.00800 0 371 H351 12 GUA N1 N1G -0.260000 14.0067 0 372 H351 12 GUA H1 H1G 0.260000 1.00800 0 373 H351 12 GUA C6 C6G 0.300000 12.0110 0 374 H351 12 GUA O6 O6G -0.300000 15.9994 0 375 H351 12 GUA C5 C5G 0.200000E-01 12.0110 0 376 H351 12 GUA N7 N7G -0.250000 14.0067 0 377 H351 12 GUA C8 C8G 0.195000 12.0110 0 378 H351 12 GUA H8 H8G 0.350000E-01 1.00800 0 379 H351 12 GUA C2' C2R 0.115000 12.0110 0 380 H351 12 GUA H2'' H2R2 0.350000E-01 1.00800 0 381 H351 12 GUA O2' O2R -0.400000 15.9994 0 382 H351 12 GUA H2' H2R 0.250000 1.00800 0 383 H351 12 GUA C3' C3R -0.350000E-01 12.0110 0 384 H351 12 GUA H3' H3R 0.350000E-01 1.00800 0 385 H351 12 GUA O3' O3R -0.360000 15.9994 0 386 H351 13 ADE P P 1.20000 30.9740 0 387 H351 13 ADE O1P O1P -0.400000 15.9994 0 388 H351 13 ADE O2P O2P -0.400000 15.9994 0 389 H351 13 ADE O5' O5R -0.360000 15.9994 0 390 H351 13 ADE C5' C5R -0.700000E-01 12.0110 0 391 H351 13 ADE H5' H5R 0.350000E-01 1.00800 0 392 H351 13 ADE H5'' H5R2 0.350000E-01 1.00800 0 393 H351 13 ADE C4' C4R 0.650000E-01 12.0110 0 394 H351 13 ADE H4' H4R 0.350000E-01 1.00800 0 395 H351 13 ADE O4' O4R -0.300000 15.9994 0 396 H351 13 ADE C1' C1R 0.165000 12.0110 0 397 H351 13 ADE H1' H1R 0.350000E-01 1.00800 0 398 H351 13 ADE N9 N9A -0.190000 14.0067 0 399 H351 13 ADE C4 C4A 0.190000 12.0110 0 400 H351 13 ADE N3 N3A -0.260000 14.0067 0 401 H351 13 ADE C2 C2A 0.225000 12.0110 0 402 H351 13 ADE H2 H2A 0.350000E-01 1.00800 0 403 H351 13 ADE N1 N1A -0.280000 14.0067 0 404 H351 13 ADE C6 C6A 0.280000 12.0110 0 405 H351 13 ADE N6 N6A -0.420000 14.0067 0 406 H351 13 ADE H61 H61A 0.210000 1.00800 0 407 H351 13 ADE H62 H62A 0.210000 1.00800 0 408 H351 13 ADE C5 C5A 0.200000E-01 12.0110 0 409 H351 13 ADE N7 N7A -0.250000 14.0067 0 410 H351 13 ADE C8 C8A 0.195000 12.0110 0 411 H351 13 ADE H8 H8A 0.350000E-01 1.00800 0 412 H351 13 ADE C2' C2R 0.115000 12.0110 0 413 H351 13 ADE H2'' H2R2 0.350000E-0 1.00800 0 414 H351 13 ADE O2' O2R -0.400000 15.9994 0 415 H351 13 ADE H2' H2R 0.250000 1.00800 0 416 H351 13 ADE C3' C3R -0.350000E-01 12.0110 0 417 H351 13 ADE H3' H3R 0.350000E-01 1.00800 0 418 H351 13 ADE O3' O3R -0.360000 15.9994 0 419 H351 14 ADE P P 1.20000 30.9740 0 420 H351 14 ADE O1P O1P -0.400000 15.9994 0 421 H351 14 ADE O2P O2P -0.400000 15.9994 0 422 H351 14 ADE O5' O5R -0.360000 15.9994 0 423 H351 14 ADE C5' C5R -0.700000E-01 12.0110 0 424 H351 14 ADE H5' H5R 0.350000E-01 1.00800 0 425 H351 14 ADE H5'' H5R2 0.350000E-01 1.00800 0 426 H351 14 ADE C4' C4R 0.650000E-01 12.0110 0 427 H351 14 ADE H4' H4R 0.350000E-01 1.00800 0 428 H351 14 ADE O4' O4R -0.300000 15.9994 0 429 H351 14 ADE C1' C1R 0.165000 12.0110 0 430 H351 14 ADE H1' H1R 0.350000E-01 1.00800 0 431 H351 14 ADE N9 N9A -0.190000 14.0067 0 432 H351 14 ADE C4 C4A 0.190000 12.0110 0 433 H351 14 ADE N3 N3A -0.260000 14.0067 0 434 H351 14 ADE C2 C2A 0.225000 12.0110 0 435 H351 14 ADE H2 H2A 0.350000E-01 1.00800 0 436 H351 14 ADE N1 N1A -0.280000 14.0067 0 437 H351 14 ADE C6 C6A 0.280000 12.0110 0 438 H351 14 ADE N6 N6A -0.420000 14.0067 0 439 H351 14 ADE H61 H61A 0.210000 1.00800 0 440 H351 14 ADE H62 H62A 0.210000 1.00800 0 441 H351 14 ADE C5 C5A 0.200000E-01 12.0110 0 442 H351 14 ADE N7 N7A -0.250000 14.0067 0 443 H351 14 ADE C8 C8A 0.195000 12.0110 0 444 H351 14 ADE H8 H8A 0.350000E-01 1.00800 0 445 H351 14 ADE C2' C2R 0.115000 12.0110 0 446 H351 14 ADE H2'' H2R2 0.350000E-01 1.00800 0 447 H351 14 ADE O2' O2R -0.400000 15.9994 0 448 H351 14 ADE H2' H2R 0.250000 1.00800 0 449 H351 14 ADE C3' C3R -0.350000E-01 12.0110 0 450 H351 14 ADE H3' H3R 0.350000E-01 1.00800 0 451 H351 14 ADE O3' O3R -0.360000 15.9994 0 452 H351 15 ADE P P 1.20000 30.9740 0 453 H351 15 ADE O1P O1P -0.400000 15.9994 0 454 H351 15 ADE O2P O2P -0.400000 15.9994 0 455 H351 15 ADE O5' O5R -0.360000 15.9994 0 456 H351 15 ADE C5' C5R -0.700000E-01 12.0110 0 457 H351 15 ADE H5' H5R 0.350000E-01 1.00800 0 458 H351 15 ADE H5'' H5R2 0.350000E-01 1.00800 0 459 H351 15 ADE C4' C4R 0.650000E-01 12.0110 0 460 H351 15 ADE H4' H4R 0.350000E-01 1.00800 0 461 H351 15 ADE O4' O4R -0.300000 15.9994 0 462 H351 15 ADE C1' C1R 0.165000 12.0110 0 463 H351 15 ADE H1' H1R 0.350000E-01 1.00800 0 464 H351 15 ADE N9 N9A -0.190000 14.0067 0 465 H351 15 ADE C4 C4A 0.190000 12.0110 0 466 H351 15 ADE N3 N3A -0.260000 14.0067 0 467 H351 15 ADE C2 C2A 0.225000 12.0110 0 468 H351 15 ADE H2 H2A 0.350000E-01 1.00800 0 469 H351 15 ADE N1 N1A -0.280000 14.0067 0 470 H351 15 ADE C6 C6A 0.280000 12.0110 0 471 H351 15 ADE N6 N6A -0.420000 14.0067 0 472 H351 15 ADE H61 H61A 0.210000 1.00800 0 473 H351 15 ADE H62 H62A 0.210000 1.00800 0 474 H351 15 ADE C5 C5A 0.200000E-01 12.0110 0 475 H351 15 ADE N7 N7A -0.250000 14.0067 0 476 H351 15 ADE C8 C8A 0.195000 12.0110 0 477 H351 15 ADE H8 H8A 0.350000E-01 1.00800 0 478 H351 15 ADE C2' C2R 0.115000 12.0110 0 479 H351 15 ADE H2'' H2R2 0.350000E-01 1.00800 0 480 H351 15 ADE O2' O2R -0.400000 15.9994 0 481 H351 15 ADE H2' H2R 0.250000 1.00800 0 482 H351 15 ADE C3' C3R -0.350000E-01 12.0110 0 483 H351 15 ADE H3' H3R 0.350000E-01 1.00800 0 484 H351 15 ADE O3' O3R -0.360000 15.9994 0 485 H351 16 ADE P P 1.20000 30.9740 0 486 H351 16 ADE O1P O1P -0.400000 15.9994 0 487 H351 16 ADE O2P O2P -0.400000 15.9994 0 488 H351 16 ADE O5' O5R -0.360000 15.9994 0 489 H351 16 ADE C5' C5R -0.700000E-01 12.0110 0 490 H351 16 ADE H5' H5R 0.350000E-01 1.00800 0 491 H351 16 ADE H5'' H5R2 0.350000E-01 1.00800 0 492 H351 16 ADE C4' C4R 0.650000E-01 12.0110 0 493 H351 16 ADE H4' H4R 0.350000E-01 1.00800 0 494 H351 16 ADE O4' O4R -0.300000 15.9994 0 495 H351 16 ADE C1' C1R 0.165000 12.0110 0 496 H351 16 ADE H1' H1R 0.350000E-01 1.00800 0 497 H351 16 ADE N9 N9A -0.190000 14.0067 0 498 H351 16 ADE C4 C4A 0.190000 12.0110 0 499 H351 16 ADE N3 N3A -0.260000 14.0067 0 500 H351 16 ADE C2 C2A 0.225000 12.0110 0 501 H351 16 ADE H2 H2A 0.350000E-01 1.00800 0 502 H351 16 ADE N1 N1A -0.280000 14.0067 0 503 H351 16 ADE C6 C6A 0.280000 12.0110 0 504 H351 16 ADE N6 N6A -0.420000 14.0067 0 505 H351 16 ADE H61 H61A 0.210000 1.00800 0 506 H351 16 ADE H62 H62A 0.210000 1.00800 0 507 H351 16 ADE C5 C5A 0.200000E-01 12.0110 0 508 H351 16 ADE N7 N7A -0.250000 14.0067 0 509 H351 16 ADE C8 C8A 0.195000 12.0110 0 510 H351 16 ADE H8 H8A 0.350000E-01 1.00800 0 511 H351 16 ADE C2' C2R 0.115000 12.0110 0 512 H351 16 ADE H2'' H2R2 0.350000E-01 1.00800 0 513 H351 16 ADE O2' O2R -0.400000 15.9994 0 514 H351 16 ADE H2' H2R 0.250000 1.00800 0 515 H351 16 ADE C3' C3R -0.350000E-01 12.0110 0 516 H351 16 ADE H3' H3R 0.350000E-01 1.00800 0 517 H351 16 ADE O3' O3R -0.360000 15.9994 0 518 H351 17 ADE P P 1.20000 30.9740 0 519 H351 17 ADE O1P O1P -0.400000 15.9994 0 520 H351 17 ADE O2P O2P -0.400000 15.9994 0 521 H351 17 ADE O5' O5R -0.360000 15.9994 0 522 H351 17 ADE C5' C5R -0.700000E-01 12.0110 0 523 H351 17 ADE H5' H5R 0.350000E-01 1.00800 0 524 H351 17 ADE H5'' H5R2 0.350000E-01 1.00800 0 525 H351 17 ADE C4' C4R 0.650000E-01 12.0110 0 526 H351 17 ADE H4' H4R 0.350000E-01 1.00800 0 527 H351 17 ADE O4' O4R -0.300000 15.9994 0 528 H351 17 ADE C1' C1R 0.165000 12.0110 0 529 H351 17 ADE H1' H1R 0.350000E-01 1.00800 0 530 H351 17 ADE N9 N9A -0.190000 14.0067 0 531 H351 17 ADE C4 C4A 0.190000 12.0110 0 532 H351 17 ADE N3 N3A -0.260000 14.0067 0 533 H351 17 ADE C2 C2A 0.225000 12.0110 0 534 H351 17 ADE H2 H2A 0.350000E-01 1.00800 0 535 H351 17 ADE N1 N1A -0.280000 14.0067 0 536 H351 17 ADE C6 C6A 0.280000 12.0110 0 537 H351 17 ADE N6 N6A -0.420000 14.0067 0 538 H351 17 ADE H61 H61A 0.210000 1.00800 0 539 H351 17 ADE H62 H62A 0.210000 1.00800 0 540 H351 17 ADE C5 C5A 0.200000E-01 12.0110 0 541 H351 17 ADE N7 N7A -0.250000 14.0067 0 542 H351 17 ADE C8 C8A 0.195000 12.0110 0 543 H351 17 ADE H8 H8A 0.350000E-01 1.00800 0 544 H351 17 ADE C2' C2R 0.115000 12.0110 0 545 H351 17 ADE H2'' H2R2 0.350000E-01 1.00800 0 546 H351 17 ADE O2' O2R -0.400000 15.9994 0 547 H351 17 ADE H2' H2R 0.250000 1.00800 0 548 H351 17 ADE C3' C3R -0.350000E-01 12.0110 0 549 H351 17 ADE H3' H3R 0.350000E-01 1.00800 0 550 H351 17 ADE O3' O3R -0.360000 15.9994 0 551 H351 18 URI P P 1.20000 30.9740 0 552 H351 18 URI O1P O1P -0.400000 15.9994 0 553 H351 18 URI O2P O2P -0.400000 15.9994 0 554 H351 18 URI O5' O5R -0.360000 15.9994 0 555 H351 18 URI C5' C5R -0.700000E-01 12.0110 0 556 H351 18 URI H5' H5R 0.350000E-01 1.00800 0 557 H351 18 URI H5'' H5R2 0.350000E-01 1.00800 0 558 H351 18 URI C4' C4R 0.650000E-01 12.0110 0 559 H351 18 URI H4' H4R 0.350000E-01 1.00800 0 560 H351 18 URI O4' O4R -0.300000 15.9994 0 561 H351 18 URI C1' C1R 0.165000 12.0110 0 562 H351 18 URI H1' H1R 0.350000E-01 1.00800 0 563 H351 18 URI N1 N1U -0.190000 14.0067 0 564 H351 18 URI C6 C6U 0.155000 12.0110 0 565 H351 18 URI H6 H6U 0.350000E-01 1.00800 0 566 H351 18 URI C2 C2U 0.350000 12.0110 0 567 H351 18 URI O2 O2U -0.350000 15.9994 0 568 H351 18 URI N3 N3U -0.260000 14.0067 0 569 H351 18 URI H3 H3U 0.260000 1.00800 0 570 H351 18 URI C4 C4U 0.300000 12.0110 0 571 H351 18 URI O4 O4U -0.300000 15.9994 0 572 H351 18 URI C5 C5U -0.350000E-01 12.0110 0 573 H351 18 URI H5 H5U 0.350000E-01 1.00800 0 574 H351 18 URI C2' C2R 0.115000 12.0110 0 575 H351 18 URI H2'' H2R2 0.350000E-01 1.00800 0 576 H351 18 URI O2' O2R -0.400000 15.9994 0 577 H351 18 URI H2' H2R 0.250000 1.00800 0 578 H351 18 URI C3' C3R -0.350000E-01 12.0110 0 579 H351 18 URI H3' H3R 0.350000E-01 1.00800 0 580 H351 18 URI O3' O3R -0.360000 15.9994 0 581 H351 19 URI P P 1.20000 30.9740 0 582 H351 19 URI O1P O1P -0.400000 15.9994 0 583 H351 19 URI O2P O2P -0.400000 15.9994 0 584 H351 19 URI O5' O5R -0.360000 15.9994 0 585 H351 19 URI C5' C5R -0.700000E-01 12.0110 0 586 H351 19 URI H5' H5R 0.350000E-01 1.00800 0 587 H351 19 URI H5'' H5R2 0.350000E-01 1.00800 0 588 H351 19 URI C4' C4R 0.650000E-01 12.0110 0 589 H351 19 URI H4' H4R 0.350000E-01 1.00800 0 590 H351 19 URI O4' O4R -0.300000 15.9994 0 591 H351 19 URI C1' C1R 0.165000 12.0110 0 592 H351 19 URI H1' H1R 0.350000E-01 1.00800 0 593 H351 19 URI N1 N1U -0.190000 14.0067 0 594 H351 19 URI C6 C6U 0.155000 12.0110 0 595 H351 19 URI H6 H6U 0.350000E-01 1.00800 0 596 H351 19 URI C2 C2U 0.350000 12.0110 0 597 H351 19 URI O2 O2U -0.350000 15.9994 0 598 H351 19 URI N3 N3U -0.260000 14.0067 0 599 H351 19 URI H3 H3U 0.260000 1.00800 0 600 H351 19 URI C4 C4U 0.300000 12.0110 0 601 H351 19 URI O4 O4U -0.300000 15.9994 0 602 H351 19 URI C5 C5U -0.350000E-01 12.0110 0 603 H351 19 URI H5 H5U 0.350000E-01 1.00800 0 604 H351 19 URI C2' C2R 0.115000 12.0110 0 605 H351 19 URI H2'' H2R2 0.350000E-01 1.00800 0 606 H351 19 URI O2' O2R -0.400000 15.9994 0 607 H351 19 URI H2' H2R 0.250000 1.00800 0 608 H351 19 URI C3' C3R -0.350000E-01 12.0110 0 609 H351 19 URI H3' H3R 0.350000E-01 1.00800 0 610 H351 19 URI O3' O3R -0.360000 15.9994 0 611 H351 20 ADE P P 1.20000 30.9740 0 612 H351 20 ADE O1P O1P -0.400000 15.9994 0 613 H351 20 ADE O2P O2P -0.400000 15.9994 0 614 H351 20 ADE O5' O5R -0.360000 15.9994 0 615 H351 20 ADE C5' C5R -0.700000E-01 12.0110 0 616 H351 20 ADE H5' H5R 0.350000E-01 1.00800 0 617 H351 20 ADE H5'' H5R2 0.350000E-01 1.00800 0 618 H351 20 ADE C4' C4R 0.650000E-01 12.0110 0 619 H351 20 ADE H4' H4R 0.350000E-01 1.00800 0 620 H351 20 ADE O4' O4R -0.300000 15.9994 0 621 H351 20 ADE C1' C1R 0.165000 12.0110 0 622 H351 20 ADE H1' H1R 0.350000E-01 1.00800 0 623 H351 20 ADE N9 N9A -0.190000 14.0067 0 624 H351 20 ADE C4 C4A 0.190000 12.0110 0 625 H351 20 ADE N3 N3A -0.260000 14.0067 0 626 H351 20 ADE C2 C2A 0.225000 12.0110 0 627 H351 20 ADE H2 H2A 0.350000E-01 1.00800 0 628 H351 20 ADE N1 N1A -0.280000 14.0067 0 629 H351 20 ADE C6 C6A 0.280000 12.0110 0 630 H351 20 ADE N6 N6A -0.420000 14.0067 0 631 H351 20 ADE H61 H61A 0.210000 1.00800 0 632 H351 20 ADE H62 H62A 0.210000 1.00800 0 633 H351 20 ADE C5 C5A 0.200000E-01 12.0110 0 634 H351 20 ADE N7 N7A -0.250000 14.0067 0 635 H351 20 ADE C8 C8A 0.195000 12.0110 0 636 H351 20 ADE H8 H8A 0.350000E-01 1.00800 0 637 H351 20 ADE C2' C2R 0.115000 12.0110 0 638 H351 20 ADE H2'' H2R2 0.350000E-01 1.00800 0 639 H351 20 ADE O2' O2R -0.400000 15.9994 0 640 H351 20 ADE H2' H2R 0.250000 1.00800 0 641 H351 20 ADE C3' C3R -0.350000E-01 12.0110 0 642 H351 20 ADE H3' H3R 0.350000E-01 1.00800 0 643 H351 20 ADE O3' O3R -0.360000 15.9994 0 644 H351 21 GUA P P 1.20000 30.9740 0 645 H351 21 GUA O1P O1P -0.400000 15.9994 0 646 H351 21 GUA O2P O2P -0.400000 15.9994 0 647 H351 21 GUA O5' O5R -0.360000 15.9994 0 648 H351 21 GUA C5' C5R -0.700000E-01 12.0110 0 649 H351 21 GUA H5' H5R 0.350000E-01 1.00800 0 650 H351 21 GUA H5'' H5R2 0.350000E-01 1.00800 0 651 H351 21 GUA C4' C4R 0.650000E-01 12.0110 0 652 H351 21 GUA H4' H4R 0.350000E-01 1.00800 0 653 H351 21 GUA O4' O4R -0.300000 15.9994 0 654 H351 21 GUA C1' C1R 0.165000 12.0110 0 655 H351 21 GUA H1' H1R 0.350000E-01 1.00800 0 656 H351 21 GUA N9 N9G -0.190000 14.0067 0 657 H351 21 GUA C4 C4G 0.190000 12.0110 0 658 H351 21 GUA N3 N3G -0.500000 14.0067 0 659 H351 21 GUA C2 C2G 0.500000 12.0110 0 660 H351 21 GUA N2 N2G -0.420000 14.0067 0 661 H351 21 GUA H21 H21G 0.210000 1.00800 0 662 H351 21 GUA H22 H22G 0.210000 1.00800 0 663 H351 21 GUA N1 N1G -0.260000 14.0067 0 664 H351 21 GUA H1 H1G 0.260000 1.00800 0 665 H351 21 GUA C6 C6G 0.300000 12.0110 0 666 H351 21 GUA O6 O6G -0.300000 15.9994 0 667 H351 21 GUA C5 C5G 0.200000E-01 12.0110 0 668 H351 21 GUA N7 N7G -0.250000 14.0067 0 669 H351 21 GUA C8 C8G 0.195000 12.0110 0 670 H351 21 GUA H8 H8G 0.350000E-01 1.00800 0 671 H351 21 GUA C2' C2R 0.115000 12.0110 0 672 H351 21 GUA H2'' H2R2 0.350000E-01 1.00800 0 673 H351 21 GUA O2' O2R -0.400000 15.9994 0 674 H351 21 GUA H2' H2R 0.250000 1.00800 0 675 H351 21 GUA C3' C3R -0.350000E-01 12.0110 0 676 H351 21 GUA H3' H3R 0.350000E-01 1.00800 0 677 H351 21 GUA O3' O3R -0.360000 15.9994 0 678 H351 22 CYT P P 1.20000 30.9740 0 679 H351 22 CYT O1P O1P -0.400000 15.9994 0 680 H351 22 CYT O2P O2P -0.400000 15.9994 0 681 H351 22 CYT O5' O5R -0.360000 15.9994 0 682 H351 22 CYT C5' C5R -0.700000E-01 12.0110 0 683 H351 22 CYT H5' H5R 0.350000E-01 1.00800 0 684 H351 22 CYT H5'' H5R2 0.350000E-01 1.00800 0 685 H351 22 CYT C4' C4R 0.650000E-01 12.0110 0 686 H351 22 CYT H4' H4R 0.350000E-01 1.00800 0 687 H351 22 CYT O4' O4R -0.300000 15.9994 0 688 H351 22 CYT C1' C1R 0.165000 12.0110 0 689 H351 22 CYT H1' H1R 0.350000E-01 1.00800 0 690 H351 22 CYT N1 N1C -0.190000 14.0067 0 691 H351 22 CYT C6 C6C 0.155000 12.0110 0 692 H351 22 CYT H6 H6C 0.350000E-01 1.00800 0 693 H351 22 CYT C2 C2C 0.300000 12.0110 0 694 H351 22 CYT O2 O2C -0.300000 15.9994 0 695 H351 22 CYT N3 N3C -0.280000 14.0067 0 696 H351 22 CYT C4 C4C 0.280000 12.0110 0 697 H351 22 CYT N4 N4C -0.420000 14.0067 0 698 H351 22 CYT H41 H41C 0.210000 1.00800 0 699 H351 22 CYT H42 H42C 0.210000 1.00800 0 700 H351 22 CYT C5 C5C -0.350000E-01 12.0110 0 701 H351 22 CYT H5 H5C 0.350000E-01 1.00800 0 702 H351 22 CYT C2' C2R 0.115000 12.0110 0 703 H351 22 CYT H2'' H2R2 0.350000E-01 1.00800 0 704 H351 22 CYT O2' O2R -0.400000 15.9994 0 705 H351 22 CYT H2' H2R 0.250000 1.00800 0 706 H351 22 CYT C3' C3R -0.350000E-01 12.0110 0 707 H351 22 CYT H3' H3R 0.350000E-01 1.00800 0 708 H351 22 CYT O3' O3R -0.360000 15.9994 0 709 H351 23 CYT P P 1.20000 30.9740 0 710 H351 23 CYT O1P O1P -0.400000 15.9994 0 711 H351 23 CYT O2P O2P -0.400000 15.9994 0 712 H351 23 CYT O5' O5R -0.360000 15.9994 0 713 H351 23 CYT C5' C5R -0.700000E-01 12.0110 0 714 H351 23 CYT H5' H5R 0.350000E-01 1.00800 0 715 H351 23 CYT H5'' H5R2 0.350000E-01 1.00800 0 716 H351 23 CYT C4' C4R 0.650000E-01 12.0110 0 717 H351 23 CYT H4' H4R 0.350000E-01 1.00800 0 718 H351 23 CYT O4' O4R -0.300000 15.9994 0 719 H351 23 CYT C1' C1R 0.165000 12.0110 0 720 H351 23 CYT H1' H1R 0.350000E-01 1.00800 0 721 H351 23 CYT N1 N1C -0.190000 14.0067 0 722 H351 23 CYT C6 C6C 0.155000 12.0110 0 723 H351 23 CYT H6 H6C 0.350000E-01 1.00800 0 724 H351 23 CYT C2 C2C 0.300000 12.0110 0 725 H351 23 CYT O2 O2C -0.300000 15.9994 0 726 H351 23 CYT N3 N3C -0.280000 14.0067 0 727 H351 23 CYT C4 C4C 0.280000 12.0110 0 728 H351 23 CYT N4 N4C -0.420000 14.0067 0 729 H351 23 CYT H41 H41C 0.210000 1.00800 0 730 H351 23 CYT H42 H42C 0.210000 1.00800 0 731 H351 23 CYT C5 C5C -0.350000E-01 12.0110 0 732 H351 23 CYT H5 H5C 0.350000E-01 1.00800 0 733 H351 23 CYT C2' C2R 0.115000 12.0110 0 734 H351 23 CYT H2'' H2R2 0.350000E-01 1.00800 0 735 H351 23 CYT O2' O2R -0.400000 15.9994 0 736 H351 23 CYT H2' H2R 0.250000 1.00800 0 737 H351 23 CYT C3' C3R -0.350000E-01 12.0110 0 738 H351 23 CYT H3' H3R 0.350000E-01 1.00800 0 739 H351 23 CYT O3' O3R -0.360000 15.9994 0 740 H351 24 CYT P P 1.20000 30.9740 0 741 H351 24 CYT O1P O1P -0.400000 15.9994 0 742 H351 24 CYT O2P O2P -0.400000 15.9994 0 743 H351 24 CYT O5' O5R -0.360000 15.9994 0 744 H351 24 CYT C5' C5R -0.700000E-01 12.0110 0 745 H351 24 CYT H5' H5R 0.350000E-01 1.00800 0 746 H351 24 CYT H5'' H5R2 0.350000E-01 1.00800 0 747 H351 24 CYT C4' C4R 0.650000E-01 12.0110 0 748 H351 24 CYT H4' H4R 0.350000E-01 1.00800 0 749 H351 24 CYT O4' O4R -0.300000 15.9994 0 750 H351 24 CYT C1' C1R 0.165000 12.0110 0 751 H351 24 CYT H1' H1R 0.350000E-01 1.00800 0 752 H351 24 CYT N1 N1C -0.190000 14.0067 0 753 H351 24 CYT C6 C6C 0.155000 12.0110 0 754 H351 24 CYT H6 H6C 0.350000E-01 1.00800 0 755 H351 24 CYT C2 C2C 0.300000 12.0110 0 756 H351 24 CYT O2 O2C -0.300000 15.9994 0 757 H351 24 CYT N3 N3C -0.280000 14.0067 0 758 H351 24 CYT C4 C4C 0.280000 12.0110 0 759 H351 24 CYT N4 N4C -0.420000 14.0067 0 760 H351 24 CYT H41 H41C 0.210000 1.00800 0 761 H351 24 CYT H42 H42C 0.210000 1.00800 0 762 H351 24 CYT C5 C5C -0.350000E-01 12.0110 0 763 H351 24 CYT H5 H5C 0.350000E-01 1.00800 0 764 H351 24 CYT C2' C2R 0.115000 12.0110 0 765 H351 24 CYT H2'' H2R2 0.350000E-01 1.00800 0 766 H351 24 CYT O2' O2R -0.400000 15.9994 0 767 H351 24 CYT H2' H2R 0.250000 1.00800 0 768 H351 24 CYT C3' C3R 0.115000 12.0110 0 769 H351 24 CYT H3' H3R 0.350000E-01 1.00800 0 770 H351 24 CYT O3' O3R -0.400000 15.9994 0 771 H351 24 CYT H3T H3T 0.250000 1.00800 0 832 !NBOND: bonds 2 3 3 6 6 8 6 30 8 9 9 11 9 26 11 12 11 24 12 13 12 22 13 14 14 15 14 18 15 16 15 17 18 19 18 20 20 21 20 22 22 23 23 24 26 30 30 32 26 28 28 29 9 10 26 27 30 31 6 7 3 4 3 5 24 25 1 2 33 34 33 35 33 36 36 37 37 40 40 42 40 64 42 43 43 45 43 60 45 46 45 58 46 47 46 56 47 48 48 49 48 52 49 50 49 51 52 53 52 54 54 55 54 56 56 57 57 58 60 64 64 66 60 62 62 63 43 44 60 61 64 65 40 41 37 38 37 39 58 59 32 33 67 68 67 69 67 70 70 71 71 74 74 76 74 98 76 77 77 79 77 94 79 80 79 92 80 81 80 90 81 82 82 83 82 86 83 84 83 85 86 87 86 88 88 89 88 90 90 91 91 92 94 98 98 100 94 96 96 97 77 78 94 95 98 99 74 75 71 72 71 73 92 93 66 67 101 102 101 103 101 104 104 105 105 108 108 110 108 129 110 111 111 113 111 125 113 116 113 114 116 117 116 118 118 119 119 120 120 121 120 122 119 123 123 114 125 129 129 131 125 127 127 128 111 112 125 126 129 130 108 109 105 106 105 107 123 124 114 115 100 101 132 133 132 134 132 135 135 136 136 139 139 141 139 159 141 142 142 144 142 155 144 147 144 145 147 148 147 149 149 150 149 151 151 152 151 153 153 145 155 159 159 161 155 157 157 158 142 143 155 156 159 160 139 140 136 137 136 138 153 154 145 146 131 132 162 163 162 164 162 165 165 166 166 169 169 171 169 192 171 172 172 174 172 188 174 175 174 186 175 176 175 184 176 177 177 179 179 180 180 181 181 182 181 183 180 184 184 185 185 186 188 192 188 190 190 191 192 194 172 173 188 189 192 193 169 170 166 167 166 168 186 187 177 178 161 162 195 196 195 197 195 198 198 199 199 202 202 204 202 225 204 205 205 207 205 221 207 208 207 219 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551 553 551 554 554 555 555 558 558 560 558 578 560 561 561 563 561 574 563 566 563 564 566 567 566 568 568 569 568 570 570 571 570 572 572 564 574 578 578 580 574 576 576 577 561 562 574 575 578 579 558 559 555 556 555 557 572 573 564 565 550 551 581 582 581 583 581 584 584 585 585 588 588 590 588 608 590 591 591 593 591 604 593 596 593 594 596 597 596 598 598 599 598 600 600 601 600 602 602 594 604 608 608 610 604 606 606 607 591 592 604 605 608 609 588 589 585 586 585 587 602 603 594 595 580 581 611 612 611 613 611 614 614 615 615 618 618 620 618 641 620 621 621 623 621 637 623 624 623 635 624 625 624 633 625 626 626 628 628 629 629 630 630 631 630 632 629 633 633 634 634 635 637 641 637 639 639 640 641 643 621 622 637 638 641 642 618 619 615 616 615 617 635 636 626 627 610 611 644 645 644 646 644 647 647 648 648 651 651 653 651 675 653 654 654 656 654 671 656 657 656 669 657 658 657 667 658 659 659 660 659 663 660 661 660 662 663 664 663 665 665 666 665 667 667 668 668 669 671 675 675 677 671 673 673 674 654 655 671 672 675 676 651 652 648 649 648 650 669 670 643 644 678 679 678 680 678 681 681 682 682 685 685 687 685 706 687 688 688 690 688 702 690 693 690 691 693 694 693 695 695 696 696 697 697 698 697 699 696 700 700 691 702 706 706 708 702 704 704 705 688 689 702 703 706 707 685 686 682 683 682 684 700 701 691 692 677 678 709 710 709 711 709 712 712 713 713 716 716 718 716 737 718 719 719 721 719 733 721 724 721 722 724 725 724 726 726 727 727 728 728 729 728 730 727 731 731 722 733 737 737 739 733 735 735 736 719 720 733 734 737 738 716 717 713 714 713 715 731 732 722 723 708 709 740 741 740 742 740 743 743 744 744 747 747 749 747 768 749 750 750 752 750 764 752 755 752 753 755 756 755 757 757 758 758 759 759 760 759 761 758 762 762 753 764 768 768 770 764 766 766 767 750 751 764 765 768 769 747 748 744 745 744 746 762 763 753 754 739 740 770 771 1486 !NTHETA: angles 2 3 6 2 3 4 2 3 5 3 6 8 3 6 30 3 6 7 6 3 4 6 3 5 8 6 30 6 8 9 8 6 7 6 30 26 6 30 32 6 30 31 30 6 7 8 9 11 8 9 26 8 9 10 11 9 26 9 11 12 9 11 24 11 9 10 9 26 30 9 26 28 26 9 10 9 26 27 12 11 24 11 12 13 11 12 22 11 24 23 11 24 25 13 12 22 12 13 14 12 22 20 12 22 23 13 14 15 13 14 18 15 14 18 14 15 16 14 15 17 14 18 19 14 18 20 16 15 17 19 18 20 18 20 21 18 20 22 21 20 22 20 22 23 22 23 24 23 24 25 26 30 32 30 26 28 30 26 27 26 30 31 32 30 31 26 28 29 28 26 27 4 3 5 1 2 3 34 33 35 34 33 36 35 33 36 33 36 37 36 37 40 36 37 38 36 37 39 37 40 42 37 40 64 37 40 41 40 37 38 40 37 39 42 40 64 40 42 43 42 40 41 40 64 60 40 64 66 40 64 65 64 40 41 42 43 45 42 43 60 42 43 44 45 43 60 43 45 46 43 45 58 45 43 44 43 60 64 43 60 62 60 43 44 43 60 61 46 45 58 45 46 47 45 46 56 45 58 57 45 58 59 47 46 56 46 47 48 46 56 54 46 56 57 47 48 49 47 48 52 49 48 52 48 49 50 48 49 51 48 52 53 48 52 54 50 49 51 53 52 54 52 54 55 52 54 56 55 54 56 54 56 57 56 57 58 57 58 59 60 64 66 64 60 62 64 60 61 60 64 65 66 64 65 60 62 63 62 60 61 38 37 39 30 32 33 32 33 34 32 33 35 32 33 36 68 67 69 68 67 70 69 67 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680 678 681 678 681 682 681 682 685 681 682 683 681 682 684 682 685 687 682 685 706 682 685 686 685 682 683 685 682 684 687 685 706 685 687 688 687 685 686 685 706 702 685 706 708 685 706 707 706 685 686 687 688 690 687 688 702 687 688 689 690 688 702 688 690 693 688 690 691 690 688 689 688 702 706 688 702 704 702 688 689 688 702 703 693 690 691 690 693 694 690 693 695 690 691 700 690 691 692 694 693 695 693 695 696 695 696 697 695 696 700 696 697 698 696 697 699 697 696 700 698 697 699 696 700 691 696 700 701 691 700 701 700 691 692 702 706 708 706 702 704 706 702 703 702 706 707 708 706 707 702 704 705 704 702 703 683 682 684 675 677 678 677 678 679 677 678 680 677 678 681 710 709 711 710 709 712 711 709 712 709 712 713 712 713 716 712 713 714 712 713 715 713 716 718 713 716 737 713 716 717 716 713 714 716 713 715 718 716 737 716 718 719 718 716 717 716 737 733 716 737 739 716 737 738 737 716 717 718 719 721 718 719 733 718 719 720 721 719 733 719 721 724 719 721 722 721 719 720 719 733 737 719 733 735 733 719 720 719 733 734 724 721 722 721 724 725 721 724 726 721 722 731 721 722 723 725 724 726 724 726 727 726 727 728 726 727 731 727 728 729 727 728 730 728 727 731 729 728 730 727 731 722 727 731 732 722 731 732 731 722 723 733 737 739 737 733 735 737 733 734 733 737 738 739 737 738 733 735 736 735 733 734 714 713 715 706 708 709 708 709 710 708 709 711 708 709 712 741 740 742 741 740 743 742 740 743 740 743 744 743 744 747 743 744 745 743 744 746 744 747 749 744 747 768 744 747 748 747 744 745 747 744 746 749 747 768 747 749 750 749 747 748 747 768 764 747 768 770 747 768 769 768 747 748 749 750 752 749 750 764 749 750 751 752 750 764 750 752 755 750 752 753 752 750 751 750 764 768 750 764 766 764 750 751 750 764 765 755 752 753 752 755 756 752 755 757 752 753 762 752 753 754 756 755 757 755 757 758 757 758 759 757 758 762 758 759 760 758 759 761 759 758 762 760 759 761 758 762 753 758 762 763 753 762 763 762 753 754 764 768 770 768 764 766 768 764 765 764 768 769 770 768 769 764 766 767 766 764 765 745 744 746 737 739 740 739 740 741 739 740 742 739 740 743 768 770 771 692 !NPHI: dihedrals 2 3 6 8 2 3 6 30 8 9 11 12 8 9 26 30 8 9 26 30 9 26 30 6 26 30 6 8 26 30 6 8 30 6 8 9 6 8 9 26 3 6 30 32 8 6 30 32 8 9 26 28 9 26 30 32 6 30 26 28 32 30 26 28 30 26 28 29 8 6 30 31 8 9 26 27 6 8 9 10 9 8 6 7 30 6 3 4 30 6 3 5 1 2 3 6 33 36 37 40 36 37 40 42 36 37 40 64 42 43 45 46 42 43 60 64 42 43 60 64 43 60 64 40 60 64 40 42 60 64 40 42 64 40 42 43 40 42 43 60 37 40 64 66 42 40 64 66 42 43 60 62 43 60 64 66 40 64 60 62 66 64 60 62 64 60 62 63 42 40 64 65 42 43 60 61 40 42 43 44 43 42 40 41 64 40 37 38 64 40 37 39 32 33 36 37 32 33 36 37 6 30 32 33 30 32 33 36 30 32 33 36 67 70 71 74 70 71 74 76 70 71 74 98 76 77 79 80 76 77 94 98 76 77 94 98 77 94 98 74 94 98 74 76 94 98 74 76 98 74 76 77 74 76 77 94 71 74 98 100 76 74 98 100 76 77 94 96 77 94 98 100 74 98 94 96 100 98 94 96 98 94 96 97 76 74 98 99 76 77 94 95 74 76 77 78 77 76 74 75 98 74 71 72 98 74 71 73 66 67 70 71 66 67 70 71 40 64 66 67 64 66 67 70 64 66 67 70 101 104 105 108 104 105 108 110 104 105 108 129 110 111 113 116 110 111 125 129 110 111 125 129 111 125 129 108 125 129 108 110 125 129 108 110 129 108 110 111 108 110 111 125 105 108 129 131 110 108 129 131 110 111 125 127 111 125 129 131 108 129 125 127 131 129 125 127 129 125 127 128 110 108 129 130 110 111 125 126 108 110 111 112 111 110 108 109 129 108 105 106 129 108 105 107 100 101 104 105 100 101 104 105 74 98 100 101 98 100 101 104 98 100 101 104 132 135 136 139 135 136 139 141 135 136 139 159 141 142 144 147 141 142 155 159 141 142 155 159 142 155 159 139 155 159 139 141 155 159 139 141 159 139 141 142 139 141 142 155 136 139 159 161 141 139 159 161 141 142 155 157 142 155 159 161 139 159 155 157 161 159 155 157 159 155 157 158 141 139 159 160 141 142 155 156 139 141 142 143 142 141 139 140 159 139 136 137 159 139 136 138 131 132 135 136 131 132 135 136 108 129 131 132 129 131 132 135 129 131 132 135 162 165 166 169 165 166 169 171 165 166 169 192 171 172 174 175 171 172 188 192 171 172 188 192 172 188 192 169 188 192 169 171 188 192 169 171 192 169 171 172 169 171 172 188 166 169 192 194 171 169 192 194 171 172 188 190 172 188 192 194 169 192 188 190 194 192 188 190 192 188 190 191 171 169 192 193 171 172 188 189 169 171 172 173 172 171 169 170 192 169 166 167 192 169 166 168 161 162 165 166 161 162 165 166 139 159 161 162 159 161 162 165 159 161 162 165 195 198 199 202 198 199 202 204 198 199 202 225 204 205 207 208 204 205 221 225 204 205 221 225 205 221 225 202 221 225 202 204 221 225 202 204 225 202 204 205 202 204 205 221 199 202 225 227 204 202 225 227 204 205 221 223 205 221 225 227 202 225 221 223 227 225 221 223 225 221 223 224 204 202 225 226 204 205 221 222 202 204 205 206 205 204 202 203 225 202 199 200 225 202 199 201 194 195 198 199 194 195 198 199 169 192 194 195 192 194 195 198 192 194 195 198 228 231 232 235 231 232 235 237 231 232 235 255 237 238 240 243 237 238 251 255 237 238 251 255 238 251 255 235 251 255 235 237 251 255 235 237 255 235 237 238 235 237 238 251 232 235 255 257 237 235 255 257 237 238 251 253 238 251 255 257 235 255 251 253 257 255 251 253 255 251 253 254 237 235 255 256 237 238 251 252 235 237 238 239 238 237 235 236 255 235 232 233 255 235 232 234 227 228 231 232 227 228 231 232 202 225 227 228 225 227 228 231 225 227 228 231 258 261 262 265 261 262 265 267 261 262 265 289 267 268 270 271 267 268 285 289 267 268 285 289 268 285 289 265 285 289 265 267 285 289 265 267 289 265 267 268 265 267 268 285 262 265 289 291 267 265 289 291 267 268 285 287 268 285 289 291 265 289 285 287 291 289 285 287 289 285 287 288 267 265 289 290 267 268 285 286 265 267 268 269 268 267 265 266 289 265 262 263 289 265 262 264 257 258 261 262 257 258 261 262 235 255 257 258 255 257 258 261 255 257 258 261 292 295 296 299 295 296 299 301 295 296 299 319 301 302 304 313 301 302 315 319 301 302 315 319 302 315 319 299 315 319 299 301 315 319 299 301 319 299 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362 379 383 385 359 383 379 381 385 383 379 381 383 379 381 382 361 359 383 384 361 362 379 380 359 361 362 363 362 361 359 360 383 359 356 357 383 359 356 358 351 352 355 356 351 352 355 356 329 349 351 352 349 351 352 355 349 351 352 355 386 389 390 393 389 390 393 395 389 390 393 416 395 396 398 399 395 396 412 416 395 396 412 416 396 412 416 393 412 416 393 395 412 416 393 395 416 393 395 396 393 395 396 412 390 393 416 418 395 393 416 418 395 396 412 414 396 412 416 418 393 416 412 414 418 416 412 414 416 412 414 415 395 393 416 417 395 396 412 413 393 395 396 397 396 395 393 394 416 393 390 391 416 393 390 392 385 386 389 390 385 386 389 390 359 383 385 386 383 385 386 389 383 385 386 389 419 422 423 426 422 423 426 428 422 423 426 449 428 429 431 432 428 429 445 449 428 429 445 449 429 445 449 426 445 449 426 428 445 449 426 428 449 426 428 429 426 428 429 445 423 426 449 451 428 426 449 451 428 429 445 447 429 445 449 451 426 449 445 447 451 449 445 447 449 445 447 448 428 426 449 450 428 429 445 446 426 428 429 430 429 428 426 427 449 426 423 424 449 426 423 425 418 419 422 423 418 419 422 423 393 416 418 419 416 418 419 422 416 418 419 422 452 455 456 459 455 456 459 461 455 456 459 482 461 462 464 465 461 462 478 482 461 462 478 482 462 478 482 459 478 482 459 461 478 482 459 461 482 459 461 462 459 461 462 478 456 459 482 484 461 459 482 484 461 462 478 480 462 478 482 484 459 482 478 480 484 482 478 480 482 478 480 481 461 459 482 483 461 462 478 479 459 461 462 463 462 461 459 460 482 459 456 457 482 459 456 458 451 452 455 456 451 452 455 456 426 449 451 452 449 451 452 455 449 451 452 455 485 488 489 492 488 489 492 494 488 489 492 515 494 495 497 498 494 495 511 515 494 495 511 515 495 511 515 492 511 515 492 494 511 515 492 494 515 492 494 495 492 494 495 511 489 492 515 517 494 492 515 517 494 495 511 513 495 511 515 517 492 515 511 513 517 515 511 513 515 511 513 514 494 492 515 516 494 495 511 512 492 494 495 496 495 494 492 493 515 492 489 490 515 492 489 491 484 485 488 489 484 485 488 489 459 482 484 485 482 484 485 488 482 484 485 488 518 521 522 525 521 522 525 527 521 522 525 548 527 528 530 531 527 528 544 548 527 528 544 548 528 544 548 525 544 548 525 527 544 548 525 527 548 525 527 528 525 527 528 544 522 525 548 550 527 525 548 550 527 528 544 546 528 544 548 550 525 548 544 546 550 548 544 546 548 544 546 547 527 525 548 549 527 528 544 545 525 527 528 529 528 527 525 526 548 525 522 523 548 525 522 524 517 518 521 522 517 518 521 522 492 515 517 518 515 517 518 521 515 517 518 521 551 554 555 558 554 555 558 560 554 555 558 578 560 561 563 566 560 561 574 578 560 561 574 578 561 574 578 558 574 578 558 560 574 578 558 560 578 558 560 561 558 560 561 574 555 558 578 580 560 558 578 580 560 561 574 576 561 574 578 580 558 578 574 576 580 578 574 576 578 574 576 577 560 558 578 579 560 561 574 575 558 560 561 562 561 560 558 559 578 558 555 556 578 558 555 557 550 551 554 555 550 551 554 555 525 548 550 551 548 550 551 554 548 550 551 554 581 584 585 588 584 585 588 590 584 585 588 608 590 591 593 596 590 591 604 608 590 591 604 608 591 604 608 588 604 608 588 590 604 608 588 590 608 588 590 591 588 590 591 604 585 588 608 610 590 588 608 610 590 591 604 606 591 604 608 610 588 608 604 606 610 608 604 606 608 604 606 607 590 588 608 609 590 591 604 605 588 590 591 592 591 590 588 589 608 588 585 586 608 588 585 587 580 581 584 585 580 581 584 585 558 578 580 581 578 580 581 584 578 580 581 584 611 614 615 618 614 615 618 620 614 615 618 641 620 621 623 624 620 621 637 641 620 621 637 641 621 637 641 618 637 641 618 620 637 641 618 620 641 618 620 621 618 620 621 637 615 618 641 643 620 618 641 643 620 621 637 639 621 637 641 643 618 641 637 639 643 641 637 639 641 637 639 640 620 618 641 642 620 621 637 638 618 620 621 622 621 620 618 619 641 618 615 616 641 618 615 617 610 611 614 615 610 611 614 615 588 608 610 611 608 610 611 614 608 610 611 614 644 647 648 651 647 648 651 653 647 648 651 675 653 654 656 657 653 654 671 675 653 654 671 675 654 671 675 651 671 675 651 653 671 675 651 653 675 651 653 654 651 653 654 671 648 651 675 677 653 651 675 677 653 654 671 673 654 671 675 677 651 675 671 673 677 675 671 673 675 671 673 674 653 651 675 676 653 654 671 672 651 653 654 655 654 653 651 652 675 651 648 649 675 651 648 650 643 644 647 648 643 644 647 648 618 641 643 644 641 643 644 647 641 643 644 647 678 681 682 685 681 682 685 687 681 682 685 706 687 688 690 693 687 688 702 706 687 688 702 706 688 702 706 685 702 706 685 687 702 706 685 687 706 685 687 688 685 687 688 702 682 685 706 708 687 685 706 708 687 688 702 704 688 702 706 708 685 706 702 704 708 706 702 704 706 702 704 705 687 685 706 707 687 688 702 703 685 687 688 689 688 687 685 686 706 685 682 683 706 685 682 684 677 678 681 682 677 678 681 682 651 675 677 678 675 677 678 681 675 677 678 681 709 712 713 716 712 713 716 718 712 713 716 737 718 719 721 724 718 719 733 737 718 719 733 737 719 733 737 716 733 737 716 718 733 737 716 718 737 716 718 719 716 718 719 733 713 716 737 739 718 716 737 739 718 719 733 735 719 733 737 739 716 737 733 735 739 737 733 735 737 733 735 736 718 716 737 738 718 719 733 734 716 718 719 720 719 718 716 717 737 716 713 714 737 716 713 715 708 709 712 713 708 709 712 713 685 706 708 709 706 708 709 712 706 708 709 712 740 743 744 747 743 744 747 749 743 744 747 768 749 750 752 755 749 750 764 768 749 750 764 768 750 764 768 747 764 768 747 749 764 768 747 749 768 747 749 750 747 749 750 764 744 747 768 770 749 747 768 770 749 750 764 766 750 764 768 770 747 768 764 766 770 768 764 766 768 764 766 767 749 747 768 769 749 750 764 765 747 749 750 751 750 749 747 748 768 747 744 745 768 747 744 746 739 740 743 744 739 740 743 744 716 737 739 740 737 739 740 743 737 739 740 743 747 768 770 771 526 !NIMPHI: impropers 13 14 15 16 10 26 8 11 27 30 9 28 31 6 26 32 7 3 30 8 4 2 5 6 9 12 24 11 11 12 22 23 12 22 23 24 22 23 24 11 23 24 11 12 24 11 12 22 15 13 18 14 19 14 20 18 21 18 22 20 12 13 14 18 13 14 18 20 14 18 20 22 18 20 22 12 20 22 12 13 22 12 13 14 17 16 14 15 24 12 22 18 24 22 12 14 13 12 22 23 20 22 12 11 25 23 11 24 47 48 49 50 44 60 42 45 61 64 43 62 65 40 60 66 41 37 64 42 38 36 39 40 43 46 58 45 45 46 56 57 46 56 57 58 56 57 58 45 57 58 45 46 58 45 46 56 49 47 52 48 53 48 54 52 55 52 56 54 46 47 48 52 47 48 52 54 48 52 54 56 52 54 56 46 54 56 46 47 56 46 47 48 51 50 48 49 58 46 56 52 58 56 46 48 47 46 56 57 54 56 46 45 59 57 45 58 81 82 83 84 78 94 76 79 95 98 77 96 99 74 94 100 75 71 98 76 72 70 73 74 77 80 92 79 79 80 90 91 80 90 91 92 90 91 92 79 91 92 79 80 92 79 80 90 83 81 86 82 87 82 88 86 89 86 90 88 80 81 82 86 81 82 86 88 82 86 88 90 86 88 90 80 88 90 80 81 90 80 81 82 85 84 82 83 92 80 90 86 92 90 80 82 81 80 90 91 88 90 80 79 93 91 79 92 123 119 120 121 112 125 110 113 126 129 111 127 130 108 125 131 109 105 129 110 111 116 114 113 117 113 118 116 120 118 123 119 113 116 118 119 116 118 119 123 118 119 123 114 119 123 114 113 123 114 113 116 114 113 116 118 122 119 121 120 115 113 123 114 124 119 114 123 143 155 141 144 156 159 142 157 160 139 155 161 140 136 159 141 142 147 145 144 148 144 149 147 150 147 151 149 152 149 153 151 144 147 149 151 147 149 151 153 149 151 153 145 151 153 145 144 153 145 144 147 145 144 147 149 146 144 153 145 154 151 145 153 184 180 181 182 173 188 171 174 189 192 172 190 193 169 188 194 170 166 192 171 172 175 186 174 174 175 184 185 175 184 185 186 184 185 186 174 185 186 174 175 186 174 175 184 181 179 184 180 183 180 182 181 175 176 177 179 176 177 179 180 177 179 180 184 179 180 184 175 180 184 175 176 184 175 176 177 187 185 174 186 178 179 176 177 186 175 184 179 186 184 175 177 176 175 184 185 180 184 175 174 217 213 214 215 206 221 204 207 222 225 205 223 226 202 221 227 203 199 225 204 205 208 219 207 207 208 217 218 208 217 218 219 217 218 219 207 218 219 207 208 219 207 208 217 214 212 217 213 216 213 215 214 208 209 210 212 209 210 212 213 210 212 213 217 212 213 217 208 213 217 208 209 217 208 209 210 220 218 207 219 211 212 209 210 219 208 217 212 219 217 208 210 209 208 217 218 213 217 208 207 239 251 237 240 252 255 238 253 256 235 251 257 236 232 255 237 238 243 241 240 244 240 245 243 246 243 247 245 248 245 249 247 240 243 245 247 243 245 247 249 245 247 249 241 247 249 241 240 249 241 240 243 241 240 243 245 242 240 249 241 250 247 241 249 272 273 274 275 269 285 267 270 286 289 268 287 290 265 285 291 266 262 289 267 263 261 264 265 268 271 283 270 270 271 281 282 271 281 282 283 281 282 283 270 282 283 270 271 283 270 271 281 274 272 277 273 278 273 279 277 280 277 281 279 271 272 273 277 272 273 277 279 273 277 279 281 277 279 281 271 279 281 271 272 281 271 272 273 276 275 273 274 283 271 281 277 283 281 271 273 272 271 281 282 279 281 271 270 284 282 270 283 303 315 301 304 316 319 302 317 320 299 315 321 300 296 319 301 302 313 307 304 314 304 311 313 312 313 309 311 310 311 305 309 304 313 311 309 313 311 309 305 311 309 305 307 309 305 307 304 305 307 304 313 307 304 313 311 308 304 305 307 306 309 307 305 333 345 331 334 346 349 332 347 350 329 345 351 330 326 349 331 332 337 335 334 338 334 339 337 340 337 341 339 342 339 343 341 334 337 339 341 337 339 341 343 339 341 343 335 341 343 335 334 343 335 334 337 335 334 337 339 336 334 343 335 344 341 335 343 366 367 368 369 363 379 361 364 380 383 362 381 384 359 379 385 360 356 383 361 357 355 358 359 362 365 377 364 364 365 375 376 365 375 376 377 375 376 377 364 376 377 364 365 377 364 365 375 368 366 371 367 372 367 373 371 374 371 375 373 365 366 367 371 366 367 371 373 367 371 373 375 371 373 375 365 373 375 365 366 375 365 366 367 370 369 367 368 377 365 375 371 377 375 365 367 366 365 375 376 373 375 365 364 378 376 364 377 408 404 405 406 397 412 395 398 413 416 396 414 417 393 412 418 394 390 416 395 396 399 410 398 398 399 408 409 399 408 409 410 408 409 410 398 409 410 398 399 410 398 399 408 405 403 408 404 407 404 406 405 399 400 401 403 400 401 403 404 401 403 404 408 403 404 408 399 404 408 399 400 408 399 400 401 411 409 398 410 402 403 400 401 410 399 408 403 410 408 399 401 400 399 408 409 404 408 399 398 441 437 438 439 430 445 428 431 446 449 429 447 450 426 445 451 427 423 449 428 429 432 443 431 431 432 441 442 432 441 442 443 441 442 443 431 442 443 431 432 443 431 432 441 438 436 441 437 440 437 439 438 432 433 434 436 433 434 436 437 434 436 437 441 436 437 441 432 437 441 432 433 441 432 433 434 444 442 431 443 435 436 433 434 443 432 441 436 443 441 432 434 433 432 441 442 437 441 432 431 474 470 471 472 463 478 461 464 479 482 462 480 483 459 478 484 460 456 482 461 462 465 476 464 464 465 474 475 465 474 475 476 474 475 476 464 475 476 464 465 476 464 465 474 471 469 474 470 473 470 472 471 465 466 467 469 466 467 469 470 467 469 470 474 469 470 474 465 470 474 465 466 474 465 466 467 477 475 464 476 468 469 466 467 476 465 474 469 476 474 465 467 466 465 474 475 470 474 465 464 507 503 504 505 496 511 494 497 512 515 495 513 516 492 511 517 493 489 515 494 495 498 509 497 497 498 507 508 498 507 508 509 507 508 509 497 508 509 497 498 509 497 498 507 504 502 507 503 506 503 505 504 498 499 500 502 499 500 502 503 500 502 503 507 502 503 507 498 503 507 498 499 507 498 499 500 510 508 497 509 501 502 499 500 509 498 507 502 509 507 498 500 499 498 507 508 503 507 498 497 540 536 537 538 529 544 527 530 545 548 528 546 549 525 544 550 526 522 548 527 528 531 542 530 530 531 540 541 531 540 541 542 540 541 542 530 541 542 530 531 542 530 531 540 537 535 540 536 539 536 538 537 531 532 533 535 532 533 535 536 533 535 536 540 535 536 540 531 536 540 531 532 540 531 532 533 543 541 530 542 534 535 532 533 542 531 540 535 542 540 531 533 532 531 540 541 536 540 531 530 562 574 560 563 575 578 561 576 579 558 574 580 559 555 578 560 561 566 564 563 567 563 568 566 569 566 570 568 571 568 572 570 563 566 568 570 566 568 570 572 568 570 572 564 570 572 564 563 572 564 563 566 564 563 566 568 565 563 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667 657 658 659 662 661 659 660 669 657 667 663 669 667 657 659 658 657 667 668 665 667 657 656 670 668 656 669 700 696 697 698 689 702 687 690 703 706 688 704 707 685 702 708 686 682 706 687 688 693 691 690 694 690 695 693 697 695 700 696 690 693 695 696 693 695 696 700 695 696 700 691 696 700 691 690 700 691 690 693 691 690 693 695 699 696 698 697 692 690 700 691 701 696 691 700 731 727 728 729 720 733 718 721 734 737 719 735 738 716 733 739 717 713 737 718 719 724 722 721 725 721 726 724 728 726 731 727 721 724 726 727 724 726 727 731 726 727 731 722 727 731 722 721 731 722 721 724 722 721 724 726 730 727 729 728 723 721 731 722 732 727 722 731 762 758 759 760 751 764 749 752 765 768 750 766 769 747 764 770 748 744 768 749 750 755 753 752 756 752 757 755 759 757 762 758 752 755 757 758 755 757 758 762 757 758 762 753 758 762 753 752 762 753 752 755 753 752 755 757 761 758 760 759 754 752 762 753 763 758 753 762 75 !NDON: donors 15 16 15 17 18 19 28 29 2 1 49 50 49 51 52 53 62 63 83 84 83 85 86 87 96 97 120 122 127 128 120 121 149 150 157 158 181 182 181 183 190 191 214 215 214 216 223 224 245 246 253 254 274 275 274 276 277 278 287 288 305 306 311 312 317 318 339 340 347 348 368 369 368 370 371 372 381 382 405 406 405 407 414 415 438 439 438 440 447 448 471 472 471 473 480 481 504 505 504 506 513 514 537 538 537 539 546 547 568 569 576 577 598 599 606 607 630 631 630 632 639 640 660 661 660 662 663 664 673 674 697 699 704 705 697 698 728 730 735 736 728 729 759 761 766 767 759 760 770 771 204 !NACC: acceptors 21 20 13 0 23 0 28 0 32 0 8 0 2 0 55 54 47 0 57 0 34 33 35 33 62 0 66 0 42 0 36 0 89 88 81 0 91 0 68 67 69 67 96 0 100 0 76 0 70 0 117 116 118 0 102 101 103 101 127 0 131 0 110 0 104 0 148 147 152 151 133 132 134 132 157 0 161 0 141 0 135 0 176 0 179 0 185 0 163 162 164 162 190 0 194 0 171 0 165 0 209 0 212 0 218 0 196 195 197 195 223 0 227 0 204 0 198 0 244 243 248 247 229 228 230 228 253 0 257 0 237 0 231 0 280 279 272 0 282 0 259 258 260 258 287 0 291 0 267 0 261 0 310 309 314 313 293 292 294 292 317 0 321 0 301 0 295 0 338 337 342 341 323 322 324 322 347 0 351 0 331 0 325 0 374 373 366 0 376 0 353 352 354 352 381 0 385 0 361 0 355 0 400 0 403 0 409 0 387 386 388 386 414 0 418 0 395 0 389 0 433 0 436 0 442 0 420 419 421 419 447 0 451 0 428 0 422 0 466 0 469 0 475 0 453 452 454 452 480 0 484 0 461 0 455 0 499 0 502 0 508 0 486 485 487 485 513 0 517 0 494 0 488 0 532 0 535 0 541 0 519 518 520 518 546 0 550 0 527 0 521 0 567 566 571 570 552 551 553 551 576 0 580 0 560 0 554 0 597 596 601 600 582 581 583 581 606 0 610 0 590 0 584 0 625 0 628 0 634 0 612 611 613 611 639 0 643 0 620 0 614 0 666 665 658 0 668 0 645 644 646 644 673 0 677 0 653 0 647 0 694 693 695 0 679 678 680 678 704 0 708 0 687 0 681 0 725 724 726 0 710 709 711 709 735 0 739 0 718 0 712 0 756 755 757 0 741 740 742 740 766 0 770 0 749 0 743 0 72 !NNB 18 20 22 52 54 56 86 88 90 119 118 123 151 149 153 179 180 184 212 213 217 247 245 249 277 279 281 313 311 304 341 339 343 371 373 375 403 404 408 436 437 441 469 470 474 502 503 507 535 536 540 570 568 572 600 598 602 628 629 633 663 665 667 696 695 700 727 726 731 758 757 762 0 0 0 0 0 0 0 0 0 0 0 1 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 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 6 6 7 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 9 9 9 10 11 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 13 14 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 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 18 18 19 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 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 25 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 27 27 27 27 28 28 29 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 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 36 36 36 37 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 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 42 43 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 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 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 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 58 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 60 60 61 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 63 63 63 64 65 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 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 71 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 246 0 !NGRP 0 0 0 3 0 0 5 0 0 10 0 0 12 0 0 14 0 0 17 0 0 19 0 0 21 0 0 25 0 0 29 0 0 31 0 0 36 0 0 39 0 0 44 0 0 46 0 0 48 0 0 51 0 0 53 0 0 55 0 0 59 0 0 63 0 0 65 0 0 70 0 0 73 0 0 78 0 0 80 0 0 82 0 0 85 0 0 87 0 0 89 0 0 93 0 0 97 0 0 99 0 0 104 0 0 107 0 0 112 0 0 115 0 0 117 0 0 119 0 0 122 0 0 124 0 0 128 0 0 130 0 0 135 0 0 138 0 0 143 0 0 146 0 0 148 0 0 150 0 0 152 0 0 154 0 0 158 0 0 160 0 0 165 0 0 168 0 0 173 0 0 175 0 0 178 0 0 180 0 0 183 0 0 187 0 0 191 0 0 193 0 0 198 0 0 201 0 0 206 0 0 208 0 0 211 0 0 213 0 0 216 0 0 220 0 0 224 0 0 226 0 0 231 0 0 234 0 0 239 0 0 242 0 0 244 0 0 246 0 0 248 0 0 250 0 0 254 0 0 256 0 0 261 0 0 264 0 0 269 0 0 271 0 0 273 0 0 276 0 0 278 0 0 280 0 0 284 0 0 288 0 0 290 0 0 295 0 0 298 0 0 304 0 0 306 0 0 308 0 0 310 0 0 312 0 0 314 0 0 318 0 0 320 0 0 325 0 0 328 0 0 333 0 0 336 0 0 338 0 0 340 0 0 342 0 0 344 0 0 348 0 0 350 0 0 355 0 0 358 0 0 363 0 0 365 0 0 367 0 0 370 0 0 372 0 0 374 0 0 378 0 0 382 0 0 384 0 0 389 0 0 392 0 0 397 0 0 399 0 0 402 0 0 404 0 0 407 0 0 411 0 0 415 0 0 417 0 0 422 0 0 425 0 0 430 0 0 432 0 0 435 0 0 437 0 0 440 0 0 444 0 0 448 0 0 450 0 0 455 0 0 458 0 0 463 0 0 465 0 0 468 0 0 470 0 0 473 0 0 477 0 0 481 0 0 483 0 0 488 0 0 491 0 0 496 0 0 498 0 0 501 0 0 503 0 0 506 0 0 510 0 0 514 0 0 516 0 0 521 0 0 524 0 0 529 0 0 531 0 0 534 0 0 536 0 0 539 0 0 543 0 0 547 0 0 549 0 0 554 0 0 557 0 0 562 0 0 565 0 0 567 0 0 569 0 0 571 0 0 573 0 0 577 0 0 579 0 0 584 0 0 587 0 0 592 0 0 595 0 0 597 0 0 599 0 0 601 0 0 603 0 0 607 0 0 609 0 0 614 0 0 617 0 0 622 0 0 624 0 0 627 0 0 629 0 0 632 0 0 636 0 0 640 0 0 642 0 0 647 0 0 650 0 0 655 0 0 657 0 0 659 0 0 662 0 0 664 0 0 666 0 0 670 0 0 674 0 0 676 0 0 681 0 0 684 0 0 689 0 0 692 0 0 694 0 0 696 0 0 699 0 0 701 0 0 705 0 0 707 0 0 712 0 0 715 0 0 720 0 0 723 0 0 725 0 0 727 0 0 730 0 0 732 0 0 736 0 0 738 0 0 743 0 0 746 0 0 751 0 0 754 0 0 756 0 0 758 0 0 761 0 0 763 0 0 767 0 0 ! @javier_ani.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 H351 500 ANI X XXX 0.000000E+00 10.0000 0 2 H351 500 ANI Y YYY 0.000000E+00 10.0000 0 3 H351 500 ANI Z ZZZ 0.000000E+00 10.0000 0 4 H351 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 ! @javier_ani_501.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 H351 501 ANI X XXX 0.000000E+00 10.0000 0 2 H351 501 ANI Y YYY 0.000000E+00 10.0000 0 3 H351 501 ANI Z ZZZ 0.000000E+00 10.0000 0 4 H351 501 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 coor initialize end coor !@startxval_2tens.pdb REMARK FILENAME="rna_nobase_20.pdb" REMARK =============================================================== REMARK Empirical energies: bonds, angles, improper, vdw REMARK : 2.36649, 30.7317, 12.8489, 7.24776 REMARK Fitting psedo-energies: cdih, noe, sani, xdip, dcsa REMARK : 2.06697, 1.13539, 3.77252, 0 REMARK =============================================================== REMARK RMS violations: bonds,angles,impropers, cdih, noe REMARK : 1.683485E-03,0.581081,0.416185,3.06989,3.13197E-02 REMARK =============================================================== REMARK Residual Dipolar Couplings: REMARK REMARK Fitted set (ribose) rms & qf: REMARK RMS C1'-H1'ribose ( 1): 1.61344 REMARK RMS ch ribose xval( 1): 21.6012 REMARK RMS c1h2 c2h1 ( 7): 3.60182 REMARK RMS h1h2 (11): 8.36037 REMARK RMS c1c2 (18): 2.73619 REMARK RMS h5h5 (20): 24.6786 REMARK RMS h4(h5 h5 ) (21): 7.13464 REMARK RMS h4c5 (22): 2.16346 REMARK REMARK Test set (base) rms & qf: REMARK RMS base C-H : 23.0638,1.17613 REMARK RMS base C-C : 1.84662 ,0.792543 REMARK RMS base C-N : 0.882818 ,0.985288 REMARK RMS base N-H : 5.88561 ,0.666547 REMARK RMS base C.H 2 bond : 2.67347 ,1.06939 REMARK =============================================================== REMARK =============================================================== REMARK RMS XDIP C5H5+C5H5: 32.9115 REMARK =============================================================== REMARK DATE:28-Mar-06 06:24:06 created by user: grishaev ATOM 1 H5T GUA 1 12.730 -12.274 39.219 1.00 0.00 H351 ATOM 2 O5' GUA 1 13.128 -12.402 38.354 1.00 0.00 H351 ATOM 3 C5' GUA 1 14.027 -11.317 38.136 1.00 0.00 H351 ATOM 4 H5' GUA 1 13.544 -10.384 38.421 1.00 0.00 H351 ATOM 5 H5'' GUA 1 14.333 -11.377 37.089 1.00 0.00 H351 ATOM 6 C4' GUA 1 15.187 -11.394 39.100 1.00 0.00 H351 ATOM 7 H4' GUA 1 15.719 -12.332 38.957 1.00 0.00 H351 ATOM 8 O4' GUA 1 16.147 -10.348 38.796 1.00 0.00 H351 ATOM 9 C1' GUA 1 16.766 -9.907 39.990 1.00 0.00 H351 ATOM 10 H1' GUA 1 17.848 -9.998 39.896 1.00 0.00 H351 ATOM 11 N9 GUA 1 16.413 -8.507 40.200 1.00 0.00 H351 ATOM 12 C4 GUA 1 16.966 -7.653 41.125 1.00 0.00 H351 ATOM 13 N3 GUA 1 17.941 -7.962 42.004 1.00 0.00 H351 ATOM 14 C2 GUA 1 18.271 -6.934 42.770 1.00 0.00 H351 ATOM 15 N2 GUA 1 19.234 -7.101 43.695 1.00 0.00 H351 ATOM 16 H21 GUA 1 19.513 -6.342 44.300 1.00 0.00 H351 ATOM 17 H22 GUA 1 19.685 -8.000 43.785 1.00 0.00 H351 ATOM 18 N1 GUA 1 17.679 -5.692 42.674 1.00 0.00 H351 ATOM 19 H1 GUA 1 17.992 -4.963 43.299 1.00 0.00 H351 ATOM 20 C6 GUA 1 16.673 -5.354 41.774 1.00 0.00 H351 ATOM 21 O6 GUA 1 16.210 -4.207 41.772 1.00 0.00 H351 ATOM 22 C5 GUA 1 16.315 -6.451 40.949 1.00 0.00 H351 ATOM 23 N7 GUA 1 15.371 -6.546 39.935 1.00 0.00 H351 ATOM 24 C8 GUA 1 15.465 -7.780 39.521 1.00 0.00 H351 ATOM 25 H8 GUA 1 14.882 -8.231 38.732 1.00 0.00 H351 ATOM 26 C2' GUA 1 16.269 -10.830 41.098 1.00 0.00 H351 ATOM 27 H2'' GUA 1 16.217 -10.264 42.031 1.00 0.00 H351 ATOM 28 O2' GUA 1 17.119 -11.957 41.194 1.00 0.00 H351 ATOM 29 H2' GUA 1 16.642 -12.634 41.680 1.00 0.00 H351 ATOM 30 C3' GUA 1 14.885 -11.192 40.580 1.00 0.00 H351 ATOM 31 H3' GUA 1 14.207 -10.345 40.708 1.00 0.00 H351 ATOM 32 O3' GUA 1 14.407 -12.397 41.170 1.00 0.00 H351 ATOM 33 P GUA 2 12.953 -12.431 41.853 1.00 0.00 H351 ATOM 34 O1P GUA 2 12.461 -13.830 41.782 1.00 0.00 H351 ATOM 35 O2P GUA 2 12.137 -11.336 41.269 1.00 0.00 H351 ATOM 36 O5' GUA 2 13.237 -12.083 43.382 1.00 10.00 H351 ATOM 37 C5' GUA 2 14.130 -12.880 44.157 1.00 10.00 H351 ATOM 38 H5' GUA 2 15.056 -13.020 43.603 1.00 10.00 H351 ATOM 39 H5'' GUA 2 13.592 -13.800 44.394 1.00 10.00 H351 ATOM 40 C4' GUA 2 14.590 -12.128 45.385 1.00 10.00 H351 ATOM 41 H4' GUA 2 15.364 -12.698 45.896 1.00 10.00 H351 ATOM 42 O4' GUA 2 15.215 -10.877 44.999 1.00 10.00 H351 ATOM 43 C1' GUA 2 15.100 -9.951 46.063 1.00 10.00 H351 ATOM 44 H1' GUA 2 16.091 -9.685 46.432 1.00 10.00 H351 ATOM 45 N9 GUA 2 14.449 -8.741 45.571 1.00 0.00 H351 ATOM 46 C4 GUA 2 14.204 -7.610 46.310 1.00 0.00 H351 ATOM 47 N3 GUA 2 14.515 -7.441 47.610 1.00 0.00 H351 ATOM 48 C2 GUA 2 14.160 -6.250 48.059 1.00 0.00 H351 ATOM 49 N2 GUA 2 14.411 -5.950 49.346 1.00 0.00 H351 ATOM 50 H21 GUA 2 14.150 -5.056 49.733 1.00 0.00 H351 ATOM 51 H22 GUA 2 14.869 -6.631 49.935 1.00 0.00 H351 ATOM 52 N1 GUA 2 13.543 -5.295 47.279 1.00 0.00 H351 ATOM 53 H1 GUA 2 13.307 -4.411 47.706 1.00 0.00 H351 ATOM 54 C6 GUA 2 13.214 -5.450 45.935 1.00 0.00 H351 ATOM 55 O6 GUA 2 12.661 -4.522 45.330 1.00 0.00 H351 ATOM 56 C5 GUA 2 13.592 -6.729 45.446 1.00 0.00 H351 ATOM 57 N7 GUA 2 13.454 -7.296 44.185 1.00 0.00 H351 ATOM 58 C8 GUA 2 13.976 -8.488 44.307 1.00 0.00 H351 ATOM 59 H8 GUA 2 14.051 -9.232 43.528 1.00 0.00 H351 ATOM 60 C2' GUA 2 14.306 -10.639 47.170 1.00 10.00 H351 ATOM 61 H2'' GUA 2 13.641 -9.905 47.632 1.00 10.00 H351 ATOM 62 O2' GUA 2 15.198 -11.219 48.103 1.00 10.00 H351 ATOM 63 H2' GUA 2 15.164 -12.170 47.976 1.00 10.00 H351 ATOM 64 C3' GUA 2 13.528 -11.686 46.385 1.00 10.00 H351 ATOM 65 H3' GUA 2 12.697 -11.213 45.859 1.00 10.00 H351 ATOM 66 O3' GUA 2 13.128 -12.767 47.222 1.00 10.00 H351 ATOM 67 P GUA 3 11.600 -12.858 47.715 1.00 0.00 H351 ATOM 68 O1P GUA 3 11.440 -14.151 48.427 1.00 0.00 H351 ATOM 69 O2P GUA 3 10.720 -12.543 46.561 1.00 0.00 H351 ATOM 70 O5' GUA 3 11.464 -11.684 48.784 1.00 10.00 H351 ATOM 71 C5' GUA 3 11.945 -11.855 50.115 1.00 10.00 H351 ATOM 72 H5' GUA 3 13.033 -11.886 50.101 1.00 10.00 H351 ATOM 73 H5'' GUA 3 11.464 -12.757 50.501 1.00 10.00 H351 ATOM 74 C4' GUA 3 11.660 -10.627 50.951 1.00 10.00 H351 ATOM 75 H4' GUA 3 12.144 -10.724 51.922 1.00 10.00 H351 ATOM 76 O4' GUA 3 12.253 -9.455 50.334 1.00 10.00 H351 ATOM 77 C1' GUA 3 11.532 -8.302 50.730 1.00 10.00 H351 ATOM 78 H1' GUA 3 12.182 -7.644 51.307 1.00 10.00 H351 ATOM 79 N9 GUA 3 11.083 -7.596 49.535 1.00 0.00 H351 ATOM 80 C4 GUA 3 10.543 -6.332 49.490 1.00 0.00 H351 ATOM 81 N3 GUA 3 10.333 -5.524 50.550 1.00 0.00 H351 ATOM 82 C2 GUA 3 9.799 -4.365 50.200 1.00 0.00 H351 ATOM 83 N2 GUA 3 9.533 -3.459 51.159 1.00 0.00 H351 ATOM 84 H21 GUA 3 9.128 -2.562 50.931 1.00 0.00 H351 ATOM 85 H22 GUA 3 9.743 -3.679 52.122 1.00 0.00 H351 ATOM 86 N1 GUA 3 9.497 -4.030 48.897 1.00 0.00 H351 ATOM 87 H1 GUA 3 9.091 -3.122 48.719 1.00 0.00 H351 ATOM 88 C6 GUA 3 9.706 -4.848 47.791 1.00 0.00 H351 ATOM 89 O6 GUA 3 9.400 -4.444 46.663 1.00 0.00 H351 ATOM 90 C5 GUA 3 10.278 -6.093 48.160 1.00 0.00 H351 ATOM 91 N7 GUA 3 10.642 -7.184 47.381 1.00 0.00 H351 ATOM 92 C8 GUA 3 11.114 -8.049 48.238 1.00 0.00 H351 ATOM 93 H8 GUA 3 11.497 -9.030 48.004 1.00 0.00 H351 ATOM 94 C2' GUA 3 10.379 -8.781 51.611 1.00 10.00 H351 ATOM 95 H2'' GUA 3 9.498 -8.174 51.393 1.00 10.00 H351 ATOM 96 O2' GUA 3 10.760 -8.708 52.972 1.00 10.00 H351 ATOM 97 H2' GUA 3 10.897 -9.607 53.279 1.00 10.00 H351 ATOM 98 C3' GUA 3 10.205 -10.217 51.137 1.00 10.00 H351 ATOM 99 H3' GUA 3 9.690 -10.230 50.174 1.00 10.00 H351 ATOM 100 O3' GUA 3 9.569 -11.015 52.131 1.00 10.00 H351 ATOM 101 P CYT 4 7.991 -10.857 52.393 1.00 0.00 H351 ATOM 102 O1P CYT 4 7.638 -11.749 53.527 1.00 0.00 H351 ATOM 103 O2P CYT 4 7.286 -11.006 51.094 1.00 0.00 H351 ATOM 104 O5' CYT 4 7.830 -9.348 52.880 1.00 10.00 H351 ATOM 105 C5' CYT 4 7.951 -9.002 54.257 1.00 10.00 H351 ATOM 106 H5' CYT 4 9.010 -8.977 54.521 1.00 10.00 H351 ATOM 107 H5'' CYT 4 7.363 -9.732 54.813 1.00 10.00 H351 ATOM 108 C4' CYT 4 7.472 -7.582 54.479 1.00 10.00 H351 ATOM 109 H4' CYT 4 7.850 -7.199 55.427 1.00 10.00 H351 ATOM 110 O4' CYT 4 8.016 -6.707 53.458 1.00 10.00 H351 ATOM 111 C1' CYT 4 7.153 -5.600 53.277 1.00 10.00 H351 ATOM 112 H1' CYT 4 7.667 -4.682 53.567 1.00 10.00 H351 ATOM 113 N1 CYT 4 6.782 -5.524 51.854 1.00 0.00 H351 ATOM 114 C6 CYT 4 6.856 -6.627 51.048 1.00 0.00 H351 ATOM 115 H6 CYT 4 7.194 -7.567 51.461 1.00 0.00 H351 ATOM 116 C2 CYT 4 6.345 -4.303 51.333 1.00 0.00 H351 ATOM 117 O2 CYT 4 6.287 -3.318 52.084 1.00 0.00 H351 ATOM 118 N3 CYT 4 5.998 -4.225 50.029 1.00 0.00 H351 ATOM 119 C4 CYT 4 6.073 -5.304 49.248 1.00 0.00 H351 ATOM 120 N4 CYT 4 5.714 -5.160 47.966 1.00 0.00 H351 ATOM 121 H41 CYT 4 5.428 -4.252 47.626 1.00 0.00 H351 ATOM 122 H42 CYT 4 5.724 -5.950 47.335 1.00 0.00 H351 ATOM 123 C5 CYT 4 6.515 -6.564 49.754 1.00 0.00 H351 ATOM 124 H5 CYT 4 6.573 -7.434 49.117 1.00 0.00 H351 ATOM 125 C2' CYT 4 5.954 -5.816 54.199 1.00 10.00 H351 ATOM 126 H2'' CYT 4 5.051 -5.487 53.679 1.00 10.00 H351 ATOM 127 O2' CYT 4 6.160 -5.118 55.411 1.00 10.00 H351 ATOM 128 H2' CYT 4 7.052 -4.766 55.390 1.00 10.00 H351 ATOM 129 C3' CYT 4 5.973 -7.326 54.391 1.00 10.00 H351 ATOM 130 H3' CYT 4 5.564 -7.819 53.507 1.00 10.00 H351 ATOM 131 O3' CYT 4 5.321 -7.699 55.600 1.00 10.00 H351 ATOM 132 P URI 5 3.725 -7.549 55.715 1.00 0.00 H351 ATOM 133 O1P URI 5 3.330 -8.013 57.070 1.00 0.00 H351 ATOM 134 O2P URI 5 3.110 -8.175 54.517 1.00 0.00 H351 ATOM 135 O5' URI 5 3.481 -5.976 55.640 1.00 10.00 H351 ATOM 136 C5' URI 5 3.465 -5.181 56.823 1.00 10.00 H351 ATOM 137 H5' URI 5 4.492 -4.940 57.099 1.00 10.00 H351 ATOM 138 H5'' URI 5 2.918 -5.754 57.573 1.00 10.00 H351 ATOM 139 C4' URI 5 2.824 -3.837 56.540 1.00 10.00 H351 ATOM 140 H4' URI 5 3.091 -3.120 57.316 1.00 10.00 H351 ATOM 141 O4' URI 5 3.343 -3.287 55.301 1.00 10.00 H351 ATOM 142 C1' URI 5 2.383 -2.414 54.732 1.00 10.00 H351 ATOM 143 H1' URI 5 2.772 -1.395 54.723 1.00 10.00 H351 ATOM 144 N1 URI 5 2.114 -2.853 53.350 1.00 0.00 H351 ATOM 145 C6 URI 5 2.288 -4.166 52.981 1.00 0.00 H351 ATOM 146 H6 URI 5 2.628 -4.871 53.725 1.00 0.00 H351 ATOM 147 C2 URI 5 1.679 -1.913 52.430 1.00 0.00 H351 ATOM 148 O2 URI 5 1.512 -0.739 52.717 1.00 0.00 H351 ATOM 149 N3 URI 5 1.448 -2.395 51.167 1.00 0.00 H351 ATOM 150 H3 URI 5 1.135 -1.725 50.480 1.00 0.00 H351 ATOM 151 C4 URI 5 1.603 -3.696 50.734 1.00 0.00 H351 ATOM 152 O4 URI 5 1.352 -3.977 49.561 1.00 0.00 H351 ATOM 153 C5 URI 5 2.054 -4.608 51.741 1.00 0.00 H351 ATOM 154 H5 URI 5 2.205 -5.650 51.499 1.00 0.00 H351 ATOM 155 C2' URI 5 1.152 -2.465 55.635 1.00 10.00 H351 ATOM 156 H2'' URI 5 0.258 -2.439 55.008 1.00 10.00 H351 ATOM 157 O2' URI 5 1.196 -1.386 56.550 1.00 10.00 H351 ATOM 158 H2' URI 5 2.046 -0.954 56.440 1.00 10.00 H351 ATOM 159 C3' URI 5 1.316 -3.813 56.324 1.00 10.00 H351 ATOM 160 H3' URI 5 1.025 -4.615 55.645 1.00 10.00 H351 ATOM 161 O3' URI 5 0.627 -3.844 57.570 1.00 10.00 H351 ATOM 162 P ADE 6 -0.956 -4.124 57.602 1.00 0.00 H351 ATOM 163 O1P ADE 6 -1.352 -4.273 59.026 1.00 0.00 H351 ATOM 164 O2P ADE 6 -1.255 -5.215 56.640 1.00 0.00 H351 ATOM 165 O5' ADE 6 -1.603 -2.779 57.046 1.00 10.00 H351 ATOM 166 C5' ADE 6 -1.592 -1.582 57.821 1.00 10.00 H351 ATOM 167 H5' ADE 6 -0.562 -1.328 58.070 1.00 10.00 H351 ATOM 168 H5'' ADE 6 -2.237 -1.761 58.681 1.00 10.00 H351 ATOM 169 C4' ADE 6 -2.065 -0.424 56.969 1.00 10.00 H351 ATOM 170 H4' ADE 6 -1.833 0.521 57.458 1.00 10.00 H351 ATOM 171 O4' ADE 6 -1.330 -0.414 55.718 1.00 10.00 H351 ATOM 172 C1' ADE 6 -2.126 0.153 54.696 1.00 10.00 H351 ATOM 173 H1' ADE 6 -1.678 1.086 54.354 1.00 10.00 H351 ATOM 174 N9 ADE 6 -2.190 -0.785 53.576 1.00 0.00 H351 ATOM 175 C4 ADE 6 -2.233 -0.459 52.241 1.00 0.00 H351 ATOM 176 N3 ADE 6 -2.217 0.772 51.701 1.00 0.00 H351 ATOM 177 C2 ADE 6 -2.272 0.705 50.372 1.00 0.00 H351 ATOM 178 H2 ADE 6 -2.261 1.665 49.855 1.00 0.00 H351 ATOM 179 N1 ADE 6 -2.337 -0.375 49.582 1.00 0.00 H351 ATOM 180 C6 ADE 6 -2.351 -1.598 50.156 1.00 0.00 H351 ATOM 181 N6 ADE 6 -2.419 -2.671 49.364 1.00 0.00 H351 ATOM 182 H61 ADE 6 -2.460 -2.555 48.361 1.00 0.00 H351 ATOM 183 H62 ADE 6 -2.430 -3.599 49.765 1.00 0.00 H351 ATOM 184 C5 ADE 6 -2.296 -1.661 51.561 1.00 0.00 H351 ATOM 185 N7 ADE 6 -2.293 -2.727 52.449 1.00 0.00 H351 ATOM 186 C8 ADE 6 -2.228 -2.157 53.628 1.00 0.00 H351 ATOM 187 H8 ADE 6 -2.203 -2.671 54.578 1.00 0.00 H351 ATOM 188 C2' ADE 6 -3.490 0.463 55.308 1.00 10.00 H351 ATOM 189 H2'' ADE 6 -4.260 0.182 54.587 1.00 10.00 H351 ATOM 190 O2' ADE 6 -3.549 1.835 55.642 1.00 10.00 H351 ATOM 191 H2' ADE 6 -2.737 2.051 56.107 1.00 10.00 H351 ATOM 192 C3' ADE 6 -3.528 -0.432 56.541 1.00 10.00 H351 ATOM 193 H3' ADE 6 -3.828 -1.442 56.259 1.00 10.00 H351 ATOM 194 O3' ADE 6 -4.348 0.136 57.559 1.00 10.00 H351 ATOM 195 P ADE 7 -5.902 -0.265 57.655 1.00 0.00 H351 ATOM 196 O1P ADE 7 -6.312 -0.121 59.074 1.00 0.00 H351 ATOM 197 O2P ADE 7 -6.092 -1.566 56.964 1.00 0.00 H351 ATOM 198 O5' ADE 7 -6.639 0.866 56.809 1.00 10.00 H351 ATOM 199 C5' ADE 7 -6.264 2.235 56.940 1.00 10.00 H351 ATOM 200 H5' ADE 7 -5.208 2.292 57.206 1.00 10.00 H351 ATOM 201 H5'' ADE 7 -6.941 2.676 57.671 1.00 10.00 H351 ATOM 202 C4' ADE 7 -6.344 2.912 55.589 1.00 10.00 H351 ATOM 203 H4' ADE 7 -5.834 3.874 55.621 1.00 10.00 H351 ATOM 204 O4' ADE 7 -5.630 2.116 54.607 1.00 10.00 H351 ATOM 205 C1' ADE 7 -6.200 2.308 53.327 1.00 10.00 H351 ATOM 206 H1' ADE 7 -5.479 2.799 52.674 1.00 10.00 H351 ATOM 207 N9 ADE 7 -6.559 1.012 52.752 1.00 0.00 H351 ATOM 208 C4 ADE 7 -6.641 0.716 51.412 1.00 0.00 H351 ATOM 209 N3 ADE 7 -6.390 1.538 50.378 1.00 0.00 H351 ATOM 210 C2 ADE 7 -6.573 0.911 49.218 1.00 0.00 H351 ATOM 211 H2 ADE 7 -6.385 1.510 48.327 1.00 0.00 H351 ATOM 212 N1 ADE 7 -6.953 -0.354 48.996 1.00 0.00 H351 ATOM 213 C6 ADE 7 -7.199 -1.156 50.055 1.00 0.00 H351 ATOM 214 N6 ADE 7 -7.582 -2.415 49.823 1.00 0.00 H351 ATOM 215 H61 ADE 7 -7.702 -2.738 48.873 1.00 0.00 H351 ATOM 216 H62 ADE 7 -7.750 -3.045 50.595 1.00 0.00 H351 ATOM 217 C5 ADE 7 -7.038 -0.607 51.341 1.00 0.00 H351 ATOM 218 N7 ADE 7 -7.202 -1.138 52.613 1.00 0.00 H351 ATOM 219 C8 ADE 7 -6.906 -0.141 53.413 1.00 0.00 H351 ATOM 220 H8 ADE 7 -6.919 -0.172 54.492 1.00 0.00 H351 ATOM 221 C2' ADE 7 -7.405 3.227 53.504 1.00 10.00 H351 ATOM 222 H2'' ADE 7 -8.216 2.848 52.880 1.00 10.00 H351 ATOM 223 O2' ADE 7 -7.038 4.548 53.158 1.00 10.00 H351 ATOM 224 H2' ADE 7 -6.203 4.735 53.594 1.00 10.00 H351 ATOM 225 C3' ADE 7 -7.733 3.090 54.986 1.00 10.00 H351 ATOM 226 H3' ADE 7 -8.330 2.192 55.154 1.00 10.00 H351 ATOM 227 O3' ADE 7 -8.345 4.277 55.485 1.00 10.00 H351 ATOM 228 P URI 8 -9.917 4.300 55.825 1.00 0.00 H351 ATOM 229 O1P URI 8 -10.138 5.366 56.835 1.00 0.00 H351 ATOM 230 O2P URI 8 -10.350 2.910 56.121 1.00 0.00 H351 ATOM 231 O5' URI 8 -10.607 4.759 54.463 1.00 10.00 H351 ATOM 232 C5' URI 8 -10.297 6.011 53.853 1.00 10.00 H351 ATOM 233 H5' URI 8 -9.296 6.318 54.163 1.00 10.00 H351 ATOM 234 H5'' URI 8 -11.093 6.701 54.135 1.00 10.00 H351 ATOM 235 C4' URI 8 -10.194 5.818 52.353 1.00 10.00 H351 ATOM 236 H4' URI 8 -9.567 6.588 51.902 1.00 10.00 H351 ATOM 237 O4' URI 8 -9.518 4.567 52.096 1.00 10.00 H351 ATOM 238 C1' URI 8 -9.908 4.043 50.841 1.00 10.00 H351 ATOM 239 H1' URI 8 -9.033 4.060 50.192 1.00 10.00 H351 ATOM 240 N1 URI 8 -10.380 2.662 51.051 1.00 0.00 H351 ATOM 241 C6 URI 8 -11.034 2.324 52.213 1.00 0.00 H351 ATOM 242 H6 URI 8 -11.186 3.087 52.960 1.00 0.00 H351 ATOM 243 C2 URI 8 -10.165 1.713 50.066 1.00 0.00 H351 ATOM 244 O2 URI 8 -9.589 1.967 49.022 1.00 0.00 H351 ATOM 245 N3 URI 8 -10.648 0.458 50.350 1.00 0.00 H351 ATOM 246 H3 URI 8 -10.502 -0.250 49.644 1.00 0.00 H351 ATOM 247 C4 URI 8 -11.310 0.058 51.491 1.00 0.00 H351 ATOM 248 O4 URI 8 -11.686 -1.111 51.594 1.00 0.00 H351 ATOM 249 C5 URI 8 -11.493 1.092 52.461 1.00 0.00 H351 ATOM 250 H5 URI 8 -12.000 0.879 53.391 1.00 0.00 H351 ATOM 251 C2' URI 8 -10.978 4.992 50.296 1.00 10.00 H351 ATOM 252 H2'' URI 8 -11.761 4.396 49.822 1.00 10.00 H351 ATOM 253 O2' URI 8 -10.383 5.904 49.394 1.00 10.00 H351 ATOM 254 H2' URI 8 -9.654 5.449 48.967 1.00 10.00 H351 ATOM 255 C3' URI 8 -11.486 5.680 51.560 1.00 10.00 H351 ATOM 256 H3' URI 8 -12.180 5.025 52.088 1.00 10.00 H351 ATOM 257 O3' URI 8 -12.029 6.963 51.265 1.00 10.00 H351 ATOM 258 P GUA 9 -13.401 7.072 50.437 1.00 0.00 H351 ATOM 259 O1P GUA 9 -13.105 6.689 49.033 1.00 0.00 H351 ATOM 260 O2P GUA 9 -14.015 8.394 50.723 1.00 0.00 H351 ATOM 261 O5' GUA 9 -14.322 5.942 51.077 1.00 10.00 H351 ATOM 262 C5' GUA 9 -15.536 5.537 50.448 1.00 10.00 H351 ATOM 263 H5' GUA 9 -15.929 6.361 49.857 1.00 10.00 H351 ATOM 264 H5'' GUA 9 -16.194 5.188 51.246 1.00 10.00 H351 ATOM 265 C4' GUA 9 -15.260 4.482 49.402 1.00 10.00 H351 ATOM 266 H4' GUA 9 -14.326 4.704 48.889 1.00 10.00 H351 ATOM 267 O4' GUA 9 -15.054 3.210 50.059 1.00 10.00 H351 ATOM 268 C1' GUA 9 -15.300 2.163 49.145 1.00 10.00 H351 ATOM 269 H1' GUA 9 -14.349 1.761 48.793 1.00 10.00 H351 ATOM 270 N9 GUA 9 -16.028 1.113 49.851 1.00 0.00 H351 ATOM 271 C4 GUA 9 -16.210 1.019 51.211 1.00 0.00 H351 ATOM 272 N3 GUA 9 -15.748 1.888 52.134 1.00 0.00 H351 ATOM 273 C2 GUA 9 -16.080 1.536 53.366 1.00 0.00 H351 ATOM 274 N2 GUA 9 -15.684 2.314 54.390 1.00 0.00 H351 ATOM 275 H21 GUA 9 -15.918 2.080 55.344 1.00 0.00 H351 ATOM 276 H22 GUA 9 -15.143 3.146 54.202 1.00 0.00 H351 ATOM 277 N1 GUA 9 -16.815 0.407 53.664 1.00 0.00 H351 ATOM 278 H1 GUA 9 -17.024 0.214 54.632 1.00 0.00 H351 ATOM 279 C6 GUA 9 -17.300 -0.501 52.727 1.00 0.00 H351 ATOM 280 O6 GUA 9 -17.950 -1.484 53.103 1.00 0.00 H351 ATOM 281 C5 GUA 9 -16.947 -0.129 51.404 1.00 0.00 H351 ATOM 282 N7 GUA 9 -17.225 -0.747 50.192 1.00 0.00 H351 ATOM 283 C8 GUA 9 -16.661 0.024 49.302 1.00 0.00 H351 ATOM 284 H8 GUA 9 -16.664 -0.133 48.233 1.00 0.00 H351 ATOM 285 C2' GUA 9 -16.064 2.759 47.960 1.00 10.00 H351 ATOM 286 H2'' GUA 9 -16.986 2.191 47.823 1.00 10.00 H351 ATOM 287 O2' GUA 9 -15.247 2.707 46.808 1.00 10.00 H351 ATOM 288 H2' GUA 9 -15.796 2.395 46.085 1.00 10.00 H351 ATOM 289 C3' GUA 9 -16.358 4.199 48.382 1.00 10.00 H351 ATOM 290 H3' GUA 9 -17.334 4.254 48.867 1.00 10.00 H351 ATOM 291 O3' GUA 9 -16.244 5.077 47.266 1.00 10.00 H351 ATOM 292 P PSU 10 -16.839 6.568 47.343 1.00 0.00 H351 ATOM 293 O1P PSU 10 -15.688 7.501 47.443 1.00 0.00 H351 ATOM 294 O2P PSU 10 -17.896 6.595 48.385 1.00 0.00 H351 ATOM 295 O5' PSU 10 -17.529 6.783 45.924 1.00 10.00 H351 ATOM 296 C5' PSU 10 -18.931 6.596 45.757 1.00 10.00 H351 ATOM 297 H5' PSU 10 -19.203 6.826 44.727 1.00 10.00 H351 ATOM 298 H5'' PSU 10 -19.421 7.218 46.507 1.00 10.00 H351 ATOM 299 C4' PSU 10 -19.275 5.132 45.900 1.00 10.00 H351 ATOM 300 H4' PSU 10 -18.583 4.534 45.310 1.00 10.00 H351 ATOM 301 O4' PSU 10 -19.080 4.713 47.277 1.00 10.00 H351 ATOM 302 C1' PSU 10 -20.057 3.747 47.636 1.00 10.00 H351 ATOM 303 H1' PSU 10 -19.581 2.864 48.049 1.00 10.00 H351 ATOM 304 C5 PSU 10 -20.943 4.306 48.732 1.00 0.00 H351 ATOM 305 N1 PSU 10 -21.665 6.079 50.153 1.00 0.00 H351 ATOM 306 H1 PSU 10 -21.555 7.044 50.430 1.00 0.00 H351 ATOM 307 C6 PSU 10 -20.848 5.580 49.146 1.00 0.00 H351 ATOM 308 H6 PSU 10 -20.167 6.189 48.716 1.00 0.00 H351 ATOM 309 C2 PSU 10 -22.595 5.332 50.772 1.00 0.00 H351 ATOM 310 O2 PSU 10 -23.315 5.793 51.667 1.00 0.00 H351 ATOM 311 N3 PSU 10 -22.688 4.030 50.345 1.00 0.00 H351 ATOM 312 H3 PSU 10 -23.381 3.450 50.796 1.00 0.00 H351 ATOM 313 C4 PSU 10 -21.915 3.434 49.343 1.00 0.00 H351 ATOM 314 O4 PSU 10 -22.117 2.259 49.072 1.00 0.00 H351 ATOM 315 C2' PSU 10 -20.777 3.391 46.331 1.00 10.00 H351 ATOM 316 H2'' PSU 10 -21.808 3.105 46.554 1.00 10.00 H351 ATOM 317 O2' PSU 10 -20.064 2.368 45.664 1.00 10.00 H351 ATOM 318 H2' PSU 10 -19.978 2.633 44.745 1.00 10.00 H351 ATOM 319 C3' PSU 10 -20.708 4.716 45.588 1.00 10.00 H351 ATOM 320 H3' PSU 10 -21.406 5.428 46.031 1.00 10.00 H351 ATOM 321 O3' PSU 10 -20.891 4.535 44.187 1.00 10.00 H351 ATOM 322 P URI 11 -22.245 3.859 43.645 1.00 0.00 H351 ATOM 323 O1P URI 11 -23.360 4.364 44.487 1.00 0.00 H351 ATOM 324 O2P URI 11 -22.020 2.396 43.526 1.00 0.00 H351 ATOM 325 O5' URI 11 -22.421 4.460 42.178 1.00 10.00 H351 ATOM 326 C5' URI 11 -22.844 5.806 41.943 1.00 10.00 H351 ATOM 327 H5' URI 11 -22.010 6.372 41.529 1.00 10.00 H351 ATOM 328 H5'' URI 11 -23.238 6.199 42.881 1.00 10.00 H351 ATOM 329 C4' URI 11 -23.871 5.826 40.835 1.00 10.00 H351 ATOM 330 H4' URI 11 -24.840 5.536 41.236 1.00 10.00 H351 ATOM 331 O4' URI 11 -24.039 7.186 40.348 1.00 10.00 H351 ATOM 332 C1' URI 11 -23.625 7.272 38.999 1.00 10.00 H351 ATOM 333 H1' URI 11 -24.502 7.281 38.352 1.00 10.00 H351 ATOM 334 N1 URI 11 -22.860 8.514 38.810 1.00 0.00 H351 ATOM 335 C6 URI 11 -22.727 9.082 37.564 1.00 0.00 H351 ATOM 336 H6 URI 11 -23.198 8.597 36.722 1.00 0.00 H351 ATOM 337 C2 URI 11 -22.277 9.095 39.920 1.00 0.00 H351 ATOM 338 O2 URI 11 -22.369 8.624 41.041 1.00 0.00 H351 ATOM 339 N3 URI 11 -21.579 10.251 39.671 1.00 0.00 H351 ATOM 340 H3 URI 11 -21.143 10.694 40.467 1.00 0.00 H351 ATOM 341 C4 URI 11 -21.408 10.872 38.451 1.00 0.00 H351 ATOM 342 O4 URI 11 -20.751 11.912 38.387 1.00 0.00 H351 ATOM 343 C5 URI 11 -22.041 10.210 37.352 1.00 0.00 H351 ATOM 344 H5 URI 11 -21.964 10.619 36.355 1.00 0.00 H351 ATOM 345 C2' URI 11 -22.813 6.009 38.738 1.00 0.00 H351 ATOM 346 H2'' URI 11 -21.795 6.164 39.103 1.00 0.00 H351 ATOM 347 O2' URI 11 -22.854 5.693 37.359 1.00 0.00 H351 ATOM 348 H2' URI 11 -22.356 4.881 37.238 1.00 0.00 H351 ATOM 349 C3' URI 11 -23.571 5.000 39.586 1.00 0.00 H351 ATOM 350 H3' URI 11 -22.915 4.166 39.844 1.00 0.00 H351 ATOM 351 O3' URI 11 -24.778 4.593 38.948 1.00 0.00 H351 ATOM 352 P GUA 12 -24.990 3.052 38.543 1.00 0.00 H351 ATOM 353 O1P GUA 12 -25.642 2.376 39.693 1.00 0.00 H351 ATOM 354 O2P GUA 12 -23.704 2.528 38.016 1.00 0.00 H351 ATOM 355 O5' GUA 12 -26.036 3.108 37.342 1.00 0.00 H351 ATOM 356 C5' GUA 12 -26.276 1.968 36.519 1.00 0.00 H351 ATOM 357 H5' GUA 12 -27.061 1.359 36.962 1.00 0.00 H351 ATOM 358 H5'' GUA 12 -25.314 1.464 36.400 1.00 0.00 H351 ATOM 359 C4' GUA 12 -26.888 2.390 35.203 1.00 0.00 H351 ATOM 360 H4' GUA 12 -27.838 2.892 35.379 1.00 0.00 H351 ATOM 361 O4' GUA 12 -26.036 3.379 34.570 1.00 0.00 H351 ATOM 362 C1' GUA 12 -26.163 3.293 33.165 1.00 0.00 H351 ATOM 363 H1' GUA 12 -26.557 4.233 32.778 1.00 0.00 H351 ATOM 364 N9 GUA 12 -24.839 3.060 32.600 1.00 0.00 H351 ATOM 365 C4 GUA 12 -24.332 3.611 31.447 1.00 0.00 H351 ATOM 366 N3 GUA 12 -24.976 4.468 30.628 1.00 0.00 H351 ATOM 367 C2 GUA 12 -24.233 4.829 29.594 1.00 0.00 H351 ATOM 368 N2 GUA 12 -24.750 5.684 28.691 1.00 0.00 H351 ATOM 369 H21 GUA 12 -24.213 5.985 27.891 1.00 0.00 H351 ATOM 370 H22 GUA 12 -25.691 6.030 28.817 1.00 0.00 H351 ATOM 371 N1 GUA 12 -22.947 4.376 29.385 1.00 0.00 H351 ATOM 372 H1 GUA 12 -22.451 4.703 28.569 1.00 0.00 H351 ATOM 373 C6 GUA 12 -22.266 3.493 30.218 1.00 0.00 H351 ATOM 374 O6 GUA 12 -21.111 3.151 29.937 1.00 0.00 H351 ATOM 375 C5 GUA 12 -23.057 3.102 31.328 1.00 0.00 H351 ATOM 376 N7 GUA 12 -22.766 2.248 32.383 1.00 0.00 H351 ATOM 377 C8 GUA 12 -23.850 2.254 33.110 1.00 0.00 H351 ATOM 378 H8 GUA 12 -24.004 1.701 34.025 1.00 0.00 H351 ATOM 379 C2' GUA 12 -27.158 2.170 32.875 1.00 0.00 H351 ATOM 380 H2'' GUA 12 -26.818 1.623 31.993 1.00 0.00 H351 ATOM 381 O2' GUA 12 -28.450 2.717 32.700 1.00 0.00 H351 ATOM 382 H2' GUA 12 -28.790 2.385 31.866 1.00 0.00 H351 ATOM 383 C3' GUA 12 -27.059 1.318 34.134 1.00 0.00 H351 ATOM 384 H3' GUA 12 -26.166 0.692 34.090 1.00 0.00 H351 ATOM 385 O3' GUA 12 -28.257 0.579 34.349 1.00 0.00 H351 ATOM 386 P ADE 13 -28.234 -0.727 35.284 1.00 0.00 H351 ATOM 387 O1P ADE 13 -29.477 -0.716 36.095 1.00 0.00 H351 ATOM 388 O2P ADE 13 -26.915 -0.791 35.964 1.00 0.00 H351 ATOM 389 O5' ADE 13 -28.324 -1.939 34.254 1.00 0.00 H351 ATOM 390 C5' ADE 13 -29.571 -2.326 33.683 1.00 0.00 H351 ATOM 391 H5' ADE 13 -29.872 -1.584 32.943 1.00 0.00 H351 ATOM 392 H5'' ADE 13 -30.269 -2.451 34.511 1.00 0.00 H351 ATOM 393 C4' ADE 13 -29.393 -3.589 32.874 1.00 0.00 H351 ATOM 394 H4' ADE 13 -29.127 -4.409 33.539 1.00 0.00 H351 ATOM 395 O4' ADE 13 -30.661 -3.969 32.272 1.00 0.00 H351 ATOM 396 C1' ADE 13 -30.581 -3.858 30.865 1.00 0.00 H351 ATOM 397 H1' ADE 13 -30.500 -4.851 30.424 1.00 0.00 H351 ATOM 398 N9 ADE 13 -31.798 -3.208 30.381 1.00 0.00 H351 ATOM 399 C4 ADE 13 -32.452 -2.155 30.974 1.00 0.00 H351 ATOM 400 N3 ADE 13 -32.112 -1.515 32.106 1.00 0.00 H351 ATOM 401 C2 ADE 13 -32.979 -0.543 32.378 1.00 0.00 H351 ATOM 402 H2 ADE 13 -32.774 0.026 33.283 1.00 0.00 H351 ATOM 403 N1 ADE 13 -34.068 -0.168 31.694 1.00 0.00 H351 ATOM 404 C6 ADE 13 -34.384 -0.831 30.560 1.00 0.00 H351 ATOM 405 N6 ADE 13 -35.471 -0.453 29.882 1.00 0.00 H351 ATOM 406 H61 ADE 13 -36.036 0.312 30.221 1.00 0.00 H351 ATOM 407 H62 ADE 13 -35.730 -0.931 29.030 1.00 0.00 H351 ATOM 408 C5 ADE 13 -33.540 -1.885 30.165 1.00 0.00 H351 ATOM 409 N7 ADE 13 -33.573 -2.750 29.081 1.00 0.00 H351 ATOM 410 C8 ADE 13 -32.522 -3.513 29.255 1.00 0.00 H351 ATOM 411 H8 ADE 13 -32.211 -4.318 28.604 1.00 0.00 H351 ATOM 412 C2' ADE 13 -29.311 -3.067 30.578 1.00 0.00 H351 ATOM 413 H2'' ADE 13 -29.535 -2.000 30.657 1.00 0.00 H351 ATOM 414 O2' ADE 13 -28.809 -3.421 29.303 1.00 0.00 H351 ATOM 415 H2' ADE 13 -29.564 -3.556 28.726 1.00 0.00 H351 ATOM 416 C3' ADE 13 -28.410 -3.541 31.708 1.00 0.00 H351 ATOM 417 H3' ADE 13 -27.639 -2.793 31.905 1.00 0.00 H351 ATOM 418 O3' ADE 13 -27.882 -4.836 31.439 1.00 0.00 H351 ATOM 419 P ADE 14 -26.591 -4.987 30.493 1.00 0.00 H351 ATOM 420 O1P ADE 14 -26.527 -3.779 29.632 1.00 0.00 H351 ATOM 421 O2P ADE 14 -26.626 -6.333 29.867 1.00 0.00 H351 ATOM 422 O5' ADE 14 -25.363 -4.938 31.507 1.00 0.00 H351 ATOM 423 C5' ADE 14 -25.576 -4.807 32.910 1.00 0.00 H351 ATOM 424 H5' ADE 14 -26.309 -5.546 33.232 1.00 0.00 H351 ATOM 425 H5'' ADE 14 -25.864 -3.772 33.088 1.00 0.00 H351 ATOM 426 C4' ADE 14 -24.321 -5.198 33.658 1.00 0.00 H351 ATOM 427 H4' ADE 14 -23.533 -4.475 33.457 1.00 0.00 H351 ATOM 428 O4' ADE 14 -24.556 -5.135 35.086 1.00 0.00 H351 ATOM 429 C1' ADE 14 -23.651 -5.998 35.748 1.00 0.00 H351 ATOM 430 H1' ADE 14 -22.955 -5.405 36.341 1.00 0.00 H351 ATOM 431 N9 ADE 14 -24.415 -6.872 36.636 1.00 0.00 H351 ATOM 432 C4 ADE 14 -23.913 -7.627 37.669 1.00 0.00 H351 ATOM 433 N3 ADE 14 -22.632 -7.717 38.067 1.00 0.00 H351 ATOM 434 C2 ADE 14 -22.517 -8.547 39.103 1.00 0.00 H351 ATOM 435 H2 ADE 14 -21.507 -8.676 39.487 1.00 0.00 H351 ATOM 436 N1 ADE 14 -23.470 -9.243 39.736 1.00 0.00 H351 ATOM 437 C6 ADE 14 -24.747 -9.131 39.311 1.00 0.00 H351 ATOM 438 N6 ADE 14 -25.693 -9.829 39.947 1.00 0.00 H351 ATOM 439 H61 ADE 14 -25.444 -10.422 40.725 1.00 0.00 H351 ATOM 440 H62 ADE 14 -26.657 -9.765 39.650 1.00 0.00 H351 ATOM 441 C5 ADE 14 -25.000 -8.281 38.220 1.00 0.00 H351 ATOM 442 N7 ADE 14 -26.167 -7.945 37.548 1.00 0.00 H351 ATOM 443 C8 ADE 14 -25.767 -7.109 36.621 1.00 0.00 H351 ATOM 444 H8 ADE 14 -26.401 -6.626 35.891 1.00 0.00 H351 ATOM 445 C2' ADE 14 -22.878 -6.752 34.665 1.00 0.00 H351 ATOM 446 H2'' ADE 14 -22.779 -7.796 34.972 1.00 0.00 H351 ATOM 447 O2' ADE 14 -21.623 -6.133 34.463 1.00 0.00 H351 ATOM 448 H2' ADE 14 -21.174 -6.116 35.312 1.00 0.00 H351 ATOM 449 C3' ADE 14 -23.791 -6.611 33.453 1.00 0.00 H351 ATOM 450 H3' ADE 14 -24.610 -7.329 33.518 1.00 0.00 H351 ATOM 451 O3' ADE 14 -23.055 -6.699 32.237 1.00 0.00 H351 ATOM 452 P ADE 15 -22.201 -8.022 31.914 1.00 0.00 H351 ATOM 453 O1P ADE 15 -23.125 -9.008 31.299 1.00 0.00 H351 ATOM 454 O2P ADE 15 -21.437 -8.393 33.132 1.00 0.00 H351 ATOM 455 O5' ADE 15 -21.166 -7.548 30.799 1.00 0.00 H351 ATOM 456 C5' ADE 15 -20.478 -6.305 30.917 1.00 0.00 H351 ATOM 457 H5' ADE 15 -21.093 -5.606 31.484 1.00 0.00 H351 ATOM 458 H5'' ADE 15 -20.240 -5.983 29.904 1.00 0.00 H351 ATOM 459 C4' ADE 15 -19.247 -6.478 31.778 1.00 0.00 H351 ATOM 460 H4' ADE 15 -19.470 -7.143 32.610 1.00 0.00 H351 ATOM 461 O4' ADE 15 -18.207 -7.141 31.015 1.00 0.00 H351 ATOM 462 C1' ADE 15 -17.272 -6.184 30.555 1.00 0.00 H351 ATOM 463 H1' ADE 15 -16.286 -6.415 30.958 1.00 0.00 H351 ATOM 464 N9 ADE 15 -17.224 -6.256 29.095 1.00 0.00 H351 ATOM 465 C4 ADE 15 -17.924 -7.130 28.299 1.00 0.00 H351 ATOM 466 N3 ADE 15 -18.785 -8.084 28.693 1.00 0.00 H351 ATOM 467 C2 ADE 15 -19.276 -8.739 27.643 1.00 0.00 H351 ATOM 468 H2 ADE 15 -19.984 -9.532 27.878 1.00 0.00 H351 ATOM 469 N1 ADE 15 -19.021 -8.559 26.341 1.00 0.00 H351 ATOM 470 C6 ADE 15 -18.151 -7.592 25.977 1.00 0.00 H351 ATOM 471 N6 ADE 15 -17.900 -7.417 24.676 1.00 0.00 H351 ATOM 472 H61 ADE 15 -18.357 -8.004 23.992 1.00 0.00 H351 ATOM 473 H62 ADE 15 -17.255 -6.701 24.375 1.00 0.00 H351 ATOM 474 C5 ADE 15 -17.562 -6.826 26.999 1.00 0.00 H351 ATOM 475 N7 ADE 15 -16.650 -5.780 26.975 1.00 0.00 H351 ATOM 476 C8 ADE 15 -16.483 -5.479 28.240 1.00 0.00 H351 ATOM 477 H8 ADE 15 -15.837 -4.704 28.623 1.00 0.00 H351 ATOM 478 C2' ADE 15 -17.732 -4.825 31.080 1.00 0.00 H351 ATOM 479 H2'' ADE 15 -18.341 -4.342 30.312 1.00 0.00 H351 ATOM 480 O2' ADE 15 -16.604 -4.048 31.434 1.00 0.00 H351 ATOM 481 H2' ADE 15 -15.834 -4.467 31.041 1.00 0.00 H351 ATOM 482 C3' ADE 15 -18.566 -5.216 32.292 1.00 0.00 H351 ATOM 483 H3' ADE 15 -19.313 -4.447 32.493 1.00 0.00 H351 ATOM 484 O3' ADE 15 -17.741 -5.509 33.416 1.00 0.00 H351 ATOM 485 P ADE 16 -18.420 -5.823 34.838 1.00 0.00 H351 ATOM 486 O1P ADE 16 -18.553 -7.298 34.951 1.00 0.00 H351 ATOM 487 O2P ADE 16 -19.624 -4.966 34.979 1.00 0.00 H351 ATOM 488 O5' ADE 16 -17.335 -5.342 35.902 1.00 0.00 H351 ATOM 489 C5' ADE 16 -17.447 -4.075 36.544 1.00 0.00 H351 ATOM 490 H5' ADE 16 -18.501 -3.833 36.679 1.00 0.00 H351 ATOM 491 H5'' ADE 16 -16.893 -3.364 35.930 1.00 0.00 H351 ATOM 492 C4' ADE 16 -16.916 -4.162 37.957 1.00 0.00 H351 ATOM 493 H4' ADE 16 -17.328 -5.042 38.448 1.00 0.00 H351 ATOM 494 O4' ADE 16 -15.478 -4.365 37.927 1.00 0.00 H351 ATOM 495 C1' ADE 16 -14.818 -3.179 38.326 1.00 0.00 H351 ATOM 496 H1' ADE 16 -14.355 -3.330 39.301 1.00 0.00 H351 ATOM 497 N9 ADE 16 -13.782 -2.875 37.339 1.00 0.00 H351 ATOM 498 C4 ADE 16 -13.424 -1.627 36.889 1.00 0.00 H351 ATOM 499 N3 ADE 16 -13.948 -0.445 37.257 1.00 0.00 H351 ATOM 500 C2 ADE 16 -13.353 0.556 36.613 1.00 0.00 H351 ATOM 501 H2 ADE 16 -13.722 1.552 36.856 1.00 0.00 H351 ATOM 502 N1 ADE 16 -12.366 0.510 35.710 1.00 0.00 H351 ATOM 503 C6 ADE 16 -11.860 -0.693 35.361 1.00 0.00 H351 ATOM 504 N6 ADE 16 -10.874 -0.732 34.459 1.00 0.00 H351 ATOM 505 H61 ADE 16 -10.526 0.126 34.056 1.00 0.00 H351 ATOM 506 H62 ADE 16 -10.477 -1.618 34.179 1.00 0.00 H351 ATOM 507 C5 ADE 16 -12.408 -1.833 35.974 1.00 0.00 H351 ATOM 508 N7 ADE 16 -12.129 -3.187 35.848 1.00 0.00 H351 ATOM 509 C8 ADE 16 -12.969 -3.760 36.676 1.00 0.00 H351 ATOM 510 H8 ADE 16 -13.052 -4.822 36.855 1.00 0.00 H351 ATOM 511 C2' ADE 16 -15.897 -2.106 38.436 1.00 0.00 H351 ATOM 512 H2'' ADE 16 -16.039 -1.650 37.453 1.00 0.00 H351 ATOM 513 O2' ADE 16 -15.530 -1.163 39.424 1.00 0.00 H351 ATOM 514 H2' ADE 16 -15.427 -1.641 40.250 1.00 0.00 H351 ATOM 515 C3' ADE 16 -17.100 -2.940 38.850 1.00 0.00 H351 ATOM 516 H3' ADE 16 -18.022 -2.421 38.582 1.00 0.00 H351 ATOM 517 O3' ADE 16 -17.028 -3.300 40.227 1.00 0.00 H351 ATOM 518 P ADE 17 -17.950 -2.550 41.311 1.00 0.00 H351 ATOM 519 O1P ADE 17 -18.331 -3.555 42.336 1.00 0.00 H351 ATOM 520 O2P ADE 17 -19.012 -1.802 40.591 1.00 0.00 H351 ATOM 521 O5' ADE 17 -16.972 -1.494 41.995 1.00 10.00 H351 ATOM 522 C5' ADE 17 -17.187 -0.093 41.841 1.00 10.00 H351 ATOM 523 H5' ADE 17 -17.968 0.226 42.532 1.00 10.00 H351 ATOM 524 H5'' ADE 17 -17.416 0.074 40.789 1.00 10.00 H351 ATOM 525 C4' ADE 17 -15.968 0.676 42.301 1.00 10.00 H351 ATOM 526 H4' ADE 17 -15.907 1.616 41.756 1.00 10.00 H351 ATOM 527 O4' ADE 17 -16.103 1.044 43.702 1.00 10.00 H351 ATOM 528 C1' ADE 17 -14.815 1.146 44.280 1.00 10.00 H351 ATOM 529 H1' ADE 17 -14.613 2.157 44.636 1.00 10.00 H351 ATOM 530 N9 ADE 17 -14.698 0.222 45.406 1.00 0.00 H351 ATOM 531 C4 ADE 17 -13.616 0.141 46.244 1.00 0.00 H351 ATOM 532 N3 ADE 17 -12.497 0.882 46.186 1.00 0.00 H351 ATOM 533 C2 ADE 17 -11.653 0.538 47.153 1.00 0.00 H351 ATOM 534 H2 ADE 17 -10.720 1.096 47.178 1.00 0.00 H351 ATOM 535 N1 ADE 17 -11.795 -0.396 48.099 1.00 0.00 H351 ATOM 536 C6 ADE 17 -12.934 -1.125 48.131 1.00 0.00 H351 ATOM 537 N6 ADE 17 -13.068 -2.052 49.084 1.00 0.00 H351 ATOM 538 H61 ADE 17 -12.333 -2.187 49.763 1.00 0.00 H351 ATOM 539 H62 ADE 17 -13.904 -2.619 49.126 1.00 0.00 H351 ATOM 540 C5 ADE 17 -13.910 -0.854 47.154 1.00 0.00 H351 ATOM 541 N7 ADE 17 -15.164 -1.394 46.895 1.00 0.00 H351 ATOM 542 C8 ADE 17 -15.590 -0.723 45.850 1.00 0.00 H351 ATOM 543 H8 ADE 17 -16.538 -0.862 45.353 1.00 0.00 H351 ATOM 544 C2' ADE 17 -13.808 0.841 43.179 1.00 10.00 H351 ATOM 545 H2'' ADE 17 -12.968 0.298 43.616 1.00 10.00 H351 ATOM 546 O2' ADE 17 -13.408 2.052 42.571 1.00 10.00 H351 ATOM 547 H2' ADE 17 -14.039 2.726 42.835 1.00 10.00 H351 ATOM 548 C3' ADE 17 -14.622 -0.037 42.246 1.00 10.00 H351 ATOM 549 H3' ADE 17 -14.716 -1.040 42.667 1.00 10.00 H351 ATOM 550 O3' ADE 17 -14.068 -0.022 40.934 1.00 10.00 H351 ATOM 551 P URI 18 -12.703 -0.824 40.646 1.00 0.00 H351 ATOM 552 O1P URI 18 -12.451 -0.761 39.184 1.00 0.00 H351 ATOM 553 O2P URI 18 -12.789 -2.146 41.318 1.00 0.00 H351 ATOM 554 O5' URI 18 -11.575 0.034 41.378 1.00 10.00 H351 ATOM 555 C5' URI 18 -11.092 1.243 40.796 1.00 10.00 H351 ATOM 556 H5' URI 18 -11.881 1.994 40.840 1.00 10.00 H351 ATOM 557 H5'' URI 18 -10.764 0.991 39.788 1.00 10.00 H351 ATOM 558 C4' URI 18 -9.974 1.819 41.642 1.00 10.00 H351 ATOM 559 H4' URI 18 -9.825 2.872 41.403 1.00 10.00 H351 ATOM 560 O4' URI 18 -10.341 1.782 43.047 1.00 10.00 H351 ATOM 561 C1' URI 18 -9.168 1.728 43.840 1.00 10.00 H351 ATOM 562 H1' URI 18 -9.083 2.639 44.434 1.00 10.00 H351 ATOM 563 N1 URI 18 -9.220 0.562 44.739 1.00 0.00 H351 ATOM 564 C6 URI 18 -10.090 -0.480 44.521 1.00 0.00 H351 ATOM 565 H6 URI 18 -10.751 -0.432 43.669 1.00 0.00 H351 ATOM 566 C2 URI 18 -8.348 0.543 45.813 1.00 0.00 H351 ATOM 567 O2 URI 18 -7.562 1.446 46.040 1.00 0.00 H351 ATOM 568 N3 URI 18 -8.428 -0.570 46.610 1.00 0.00 H351 ATOM 569 H3 URI 18 -7.800 -0.606 47.400 1.00 0.00 H351 ATOM 570 C4 URI 18 -9.274 -1.647 46.448 1.00 0.00 H351 ATOM 571 O4 URI 18 -9.225 -2.579 47.254 1.00 0.00 H351 ATOM 572 C5 URI 18 -10.146 -1.555 45.316 1.00 0.00 H351 ATOM 573 H5 URI 18 -10.846 -2.350 45.106 1.00 0.00 H351 ATOM 574 C2' URI 18 -7.986 1.660 42.874 1.00 10.00 H351 ATOM 575 H2'' URI 18 -7.240 0.975 43.283 1.00 10.00 H351 ATOM 576 O2' URI 18 -7.467 2.960 42.675 1.00 10.00 H351 ATOM 577 H2' URI 18 -8.057 3.574 43.117 1.00 10.00 H351 ATOM 578 C3' URI 18 -8.633 1.098 41.616 1.00 10.00 H351 ATOM 579 H3' URI 18 -8.788 0.023 41.725 1.00 10.00 H351 ATOM 580 O3' URI 18 -7.892 1.450 40.452 1.00 10.00 H351 ATOM 581 P URI 19 -6.475 0.748 40.166 1.00 0.00 H351 ATOM 582 O1P URI 19 -6.076 1.103 38.780 1.00 0.00 H351 ATOM 583 O2P URI 19 -6.573 -0.680 40.560 1.00 0.00 H351 ATOM 584 O5' URI 19 -5.476 1.478 41.171 1.00 10.00 H351 ATOM 585 C5' URI 19 -5.062 2.823 40.943 1.00 10.00 H351 ATOM 586 H5' URI 19 -5.929 3.479 41.029 1.00 10.00 H351 ATOM 587 H5'' URI 19 -4.581 2.837 39.965 1.00 10.00 H351 ATOM 588 C4' URI 19 -4.133 3.276 42.052 1.00 10.00 H351 ATOM 589 H4' URI 19 -4.073 4.365 42.072 1.00 10.00 H351 ATOM 590 O4' URI 19 -4.670 2.889 43.344 1.00 10.00 H351 ATOM 591 C1' URI 19 -3.610 2.744 44.274 1.00 10.00 H351 ATOM 592 H1' URI 19 -3.703 3.499 45.056 1.00 10.00 H351 ATOM 593 N1 URI 19 -3.675 1.401 44.877 1.00 0.00 H351 ATOM 594 C6 URI 19 -4.401 0.386 44.295 1.00 0.00 H351 ATOM 595 H6 URI 19 -4.930 0.586 43.375 1.00 0.00 H351 ATOM 596 C2 URI 19 -2.978 1.186 46.053 1.00 0.00 H351 ATOM 597 O2 URI 19 -2.324 2.058 46.600 1.00 0.00 H351 ATOM 598 N3 URI 19 -3.074 -0.083 46.566 1.00 0.00 H351 ATOM 599 H3 URI 19 -2.573 -0.263 47.424 1.00 0.00 H351 ATOM 600 C4 URI 19 -3.782 -1.141 46.034 1.00 0.00 H351 ATOM 601 O4 URI 19 -3.771 -2.229 46.613 1.00 0.00 H351 ATOM 602 C5 URI 19 -4.475 -0.843 44.818 1.00 0.00 H351 ATOM 603 H5 URI 19 -5.057 -1.607 44.325 1.00 0.00 H351 ATOM 604 C2' URI 19 -2.313 2.996 43.504 1.00 10.00 H351 ATOM 605 H2'' URI 19 -1.554 2.298 43.861 1.00 10.00 H351 ATOM 606 O2' URI 19 -1.921 4.345 43.671 1.00 10.00 H351 ATOM 607 H2' URI 19 -2.628 4.792 44.142 1.00 10.00 H351 ATOM 608 C3' URI 19 -2.728 2.690 42.071 1.00 10.00 H351 ATOM 609 H3' URI 19 -2.773 1.610 41.920 1.00 10.00 H351 ATOM 610 O3' URI 19 -1.890 3.361 41.135 1.00 10.00 H351 ATOM 611 P ADE 20 -0.401 2.824 40.862 1.00 0.00 H351 ATOM 612 O1P ADE 20 0.138 3.576 39.700 1.00 0.00 H351 ATOM 613 O2P ADE 20 -0.439 1.340 40.822 1.00 0.00 H351 ATOM 614 O5' ADE 20 0.405 3.271 42.160 1.00 10.00 H351 ATOM 615 C5' ADE 20 0.785 4.630 42.362 1.00 10.00 H351 ATOM 616 H5' ADE 20 -0.113 5.245 42.434 1.00 10.00 H351 ATOM 617 H5'' ADE 20 1.452 4.893 41.541 1.00 10.00 H351 ATOM 618 C4' ADE 20 1.442 4.774 43.717 1.00 10.00 H351 ATOM 619 H4' ADE 20 1.515 5.826 43.989 1.00 10.00 H351 ATOM 620 O4' ADE 20 0.601 4.162 44.728 1.00 10.00 H351 ATOM 621 C1' ADE 20 1.396 3.685 45.796 1.00 10.00 H351 ATOM 622 H1' ADE 20 1.178 4.248 46.703 1.00 10.00 H351 ATOM 623 N9 ADE 20 1.082 2.271 45.995 1.00 0.00 H351 ATOM 624 C4 ADE 20 0.961 1.606 47.193 1.00 0.00 H351 ATOM 625 N3 ADE 20 1.105 2.110 48.431 1.00 0.00 H351 ATOM 626 C2 ADE 20 0.914 1.165 49.351 1.00 0.00 H351 ATOM 627 H2 ADE 20 1.014 1.494 50.384 1.00 0.00 H351 ATOM 628 N1 ADE 20 0.615 -0.131 49.183 1.00 0.00 H351 ATOM 629 C6 ADE 20 0.476 -0.607 47.926 1.00 0.00 H351 ATOM 630 N6 ADE 20 0.176 -1.899 47.758 1.00 0.00 H351 ATOM 631 H61 ADE 20 0.054 -2.499 48.561 1.00 0.00 H351 ATOM 632 H62 ADE 20 0.071 -2.278 46.827 1.00 0.00 H351 ATOM 633 C5 ADE 20 0.656 0.297 46.864 1.00 0.00 H351 ATOM 634 N7 ADE 20 0.586 0.138 45.488 1.00 0.00 H351 ATOM 635 C8 ADE 20 0.846 1.334 45.021 1.00 0.00 H351 ATOM 636 H8 ADE 20 0.886 1.607 43.977 1.00 0.00 H351 ATOM 637 C2' ADE 20 2.855 3.945 45.417 1.00 10.00 H351 ATOM 638 H2'' ADE 20 3.444 3.074 45.706 1.00 10.00 H351 ATOM 639 O2' ADE 20 3.300 5.125 46.059 1.00 10.00 H351 ATOM 640 H2' ADE 20 2.627 5.796 45.924 1.00 10.00 H351 ATOM 641 C3' ADE 20 2.799 4.103 43.903 1.00 10.00 H351 ATOM 642 H3' ADE 20 2.797 3.122 43.426 1.00 10.00 H351 ATOM 643 O3' ADE 20 3.844 4.956 43.438 1.00 10.00 H351 ATOM 644 P GUA 21 5.302 4.361 43.108 1.00 0.00 H351 ATOM 645 O1P GUA 21 5.956 5.299 42.160 1.00 0.00 H351 ATOM 646 O2P GUA 21 5.148 2.932 42.734 1.00 0.00 H351 ATOM 647 O5' GUA 21 6.091 4.432 44.493 1.00 10.00 H351 ATOM 648 C5' GUA 21 6.091 5.613 45.294 1.00 10.00 H351 ATOM 649 H5' GUA 21 5.164 6.157 45.118 1.00 10.00 H351 ATOM 650 H5'' GUA 21 7.004 6.156 45.032 1.00 10.00 H351 ATOM 651 C4' GUA 21 6.011 5.242 46.763 1.00 10.00 H351 ATOM 652 H4' GUA 21 5.533 6.032 47.346 1.00 10.00 H351 ATOM 653 O4' GUA 21 5.151 4.083 46.901 1.00 10.00 H351 ATOM 654 C1' GUA 21 5.570 3.295 47.995 1.00 10.00 H351 ATOM 655 H1' GUA 21 4.728 3.167 48.677 1.00 10.00 H351 ATOM 656 N9 GUA 21 5.962 1.983 47.491 1.00 0.00 H351 ATOM 657 C4 GUA 21 5.842 0.791 48.164 1.00 0.00 H351 ATOM 658 N3 GUA 21 5.351 0.635 49.411 1.00 0.00 H351 ATOM 659 C2 GUA 21 5.357 -0.630 49.797 1.00 0.00 H351 ATOM 660 N2 GUA 21 4.895 -0.935 51.024 1.00 0.00 H351 ATOM 661 H21 GUA 21 4.882 -1.889 51.355 1.00 0.00 H351 ATOM 662 H22 GUA 21 4.556 -0.197 51.624 1.00 0.00 H351 ATOM 663 N1 GUA 21 5.815 -1.663 49.007 1.00 0.00 H351 ATOM 664 H1 GUA 21 5.781 -2.599 49.380 1.00 0.00 H351 ATOM 665 C6 GUA 21 6.325 -1.523 47.720 1.00 0.00 H351 ATOM 666 O6 GUA 21 6.707 -2.523 47.100 1.00 0.00 H351 ATOM 667 C5 GUA 21 6.322 -0.169 47.299 1.00 0.00 H351 ATOM 668 N7 GUA 21 6.737 0.406 46.106 1.00 0.00 H351 ATOM 669 C8 GUA 21 6.505 1.681 46.266 1.00 0.00 H351 ATOM 670 H8 GUA 21 6.702 2.456 45.541 1.00 0.00 H351 ATOM 671 C2' GUA 21 6.711 4.056 48.659 1.00 10.00 H351 ATOM 672 H2'' GUA 21 7.417 3.333 49.069 1.00 10.00 H351 ATOM 673 O2' GUA 21 6.193 4.932 49.642 1.00 10.00 H351 ATOM 674 H2' GUA 21 6.279 5.826 49.302 1.00 10.00 H351 ATOM 675 C3' GUA 21 7.294 4.803 47.464 1.00 10.00 H351 ATOM 676 H3' GUA 21 7.847 4.110 46.826 1.00 10.00 H351 ATOM 677 O3' GUA 21 8.061 5.928 47.884 1.00 10.00 H351 ATOM 678 P CYT 22 9.627 6.009 47.527 1.00 0.00 H351 ATOM 679 O1P CYT 22 10.068 7.403 47.785 1.00 0.00 H351 ATOM 680 O2P CYT 22 9.829 5.413 46.182 1.00 0.00 H351 ATOM 681 O5' CYT 22 10.325 5.062 48.602 1.00 10.00 H351 ATOM 682 C5' CYT 22 10.372 5.425 49.980 1.00 10.00 H351 ATOM 683 H5' CYT 22 9.453 5.953 50.237 1.00 10.00 H351 ATOM 684 H5'' CYT 22 11.283 6.009 50.115 1.00 10.00 H351 ATOM 685 C4' CYT 22 10.348 4.182 50.847 1.00 10.00 H351 ATOM 686 H4' CYT 22 10.060 4.438 51.866 1.00 10.00 H351 ATOM 687 O4' CYT 22 9.332 3.262 50.372 1.00 10.00 H351 ATOM 688 C1' CYT 22 9.688 1.939 50.733 1.00 10.00 H351 ATOM 689 H1' CYT 22 8.950 1.540 51.429 1.00 10.00 H351 ATOM 690 N1 CYT 22 9.702 1.102 49.520 1.00 0.00 H351 ATOM 691 C6 CYT 22 9.732 1.656 48.269 1.00 0.00 H351 ATOM 692 H6 CYT 22 9.750 2.731 48.159 1.00 0.00 H351 ATOM 693 C2 CYT 22 9.681 -0.287 49.672 1.00 0.00 H351 ATOM 694 O2 CYT 22 9.656 -0.763 50.817 1.00 0.00 H351 ATOM 695 N3 CYT 22 9.689 -1.076 48.573 1.00 0.00 H351 ATOM 696 C4 CYT 22 9.717 -0.529 47.356 1.00 0.00 H351 ATOM 697 N4 CYT 22 9.721 -1.363 46.308 1.00 0.00 H351 ATOM 698 H41 CYT 22 9.705 -2.361 46.463 1.00 0.00 H351 ATOM 699 H42 CYT 22 9.741 -1.004 45.363 1.00 0.00 H351 ATOM 700 C5 CYT 22 9.739 0.887 47.173 1.00 0.00 H351 ATOM 701 H5 CYT 22 9.760 1.322 46.184 1.00 0.00 H351 ATOM 702 C2' CYT 22 11.046 2.019 51.425 1.00 10.00 H351 ATOM 703 H2'' CYT 22 11.646 1.160 51.115 1.00 10.00 H351 ATOM 704 O2' CYT 22 10.857 2.064 52.825 1.00 10.00 H351 ATOM 705 H2' CYT 22 9.913 2.138 52.983 1.00 10.00 H351 ATOM 706 C3' CYT 22 11.606 3.323 50.875 1.00 10.00 H351 ATOM 707 H3' CYT 22 11.974 3.171 49.858 1.00 10.00 H351 ATOM 708 O3' CYT 22 12.580 3.878 51.754 1.00 10.00 H351 ATOM 709 P CYT 23 14.092 4.074 51.244 1.00 0.00 H351 ATOM 710 O1P CYT 23 14.748 5.040 52.161 1.00 0.00 H351 ATOM 711 O2P CYT 23 14.060 4.353 49.786 1.00 0.00 H351 ATOM 712 O5' CYT 23 14.764 2.646 51.465 1.00 10.00 H351 ATOM 713 C5' CYT 23 15.166 2.229 52.767 1.00 10.00 H351 ATOM 714 H5' CYT 23 14.400 2.529 53.484 1.00 10.00 H351 ATOM 715 H5'' CYT 23 16.149 2.666 52.943 1.00 10.00 H351 ATOM 716 C4' CYT 23 15.183 0.715 52.844 1.00 10.00 H351 ATOM 717 H4' CYT 23 15.166 0.390 53.884 1.00 10.00 H351 ATOM 718 O4' CYT 23 13.978 0.173 52.243 1.00 10.00 H351 ATOM 719 C1' CYT 23 14.237 -1.136 51.767 1.00 10.00 H351 ATOM 720 H1' CYT 23 13.631 -1.851 52.324 1.00 10.00 H351 ATOM 721 N1 CYT 23 13.880 -1.207 50.340 1.00 0.00 H351 ATOM 722 C6 CYT 23 13.775 -0.078 49.575 1.00 0.00 H351 ATOM 723 H6 CYT 23 13.954 0.888 50.025 1.00 0.00 H351 ATOM 724 C2 CYT 23 13.651 -2.463 49.770 1.00 0.00 H351 ATOM 725 O2 CYT 23 13.753 -3.470 50.487 1.00 0.00 H351 ATOM 726 N3 CYT 23 13.327 -2.551 48.461 1.00 0.00 H351 ATOM 727 C4 CYT 23 13.227 -1.447 47.720 1.00 0.00 H351 ATOM 728 N4 CYT 23 12.905 -1.601 46.429 1.00 0.00 H351 ATOM 729 H41 CYT 23 12.748 -2.529 46.061 1.00 0.00 H351 ATOM 730 H42 CYT 23 12.818 -0.800 45.819 1.00 0.00 H351 ATOM 731 C5 CYT 23 13.455 -0.150 48.275 1.00 0.00 H351 ATOM 732 H5 CYT 23 13.374 0.740 47.669 1.00 0.00 H351 ATOM 733 C2' CYT 23 15.716 -1.417 52.027 1.00 10.00 H351 ATOM 734 H2'' CYT 23 16.118 -1.974 51.178 1.00 10.00 H351 ATOM 735 O2' CYT 23 15.855 -2.121 53.246 1.00 10.00 H351 ATOM 736 H2' CYT 23 14.989 -2.155 53.656 1.00 10.00 H351 ATOM 737 C3' CYT 23 16.297 -0.012 52.102 1.00 10.00 H351 ATOM 738 H3' CYT 23 16.403 0.400 51.097 1.00 10.00 H351 ATOM 739 O3' CYT 23 17.506 0.006 52.853 1.00 10.00 H351 ATOM 740 P CYT 24 18.916 0.079 52.085 1.00 0.00 H351 ATOM 741 O1P CYT 24 19.985 -0.046 53.108 1.00 0.00 H351 ATOM 742 O2P CYT 24 18.897 1.260 51.186 1.00 0.00 H351 ATOM 743 O5' CYT 24 18.939 -1.236 51.182 1.00 10.00 H351 ATOM 744 C5' CYT 24 19.117 -2.530 51.757 1.00 10.00 H351 ATOM 745 H5' CYT 24 18.140 -2.960 51.977 1.00 10.00 H351 ATOM 746 H5'' CYT 24 19.764 -2.406 52.625 1.00 10.00 H351 ATOM 747 C4' CYT 24 19.701 -3.474 50.730 1.00 10.00 H351 ATOM 748 H4' CYT 24 20.185 -4.309 51.233 1.00 10.00 H351 ATOM 749 O4' CYT 24 18.643 -4.060 49.932 1.00 10.00 H351 ATOM 750 C1' CYT 24 19.182 -4.501 48.700 1.00 10.00 H351 ATOM 751 H1' CYT 24 19.182 -5.590 48.681 1.00 10.00 H351 ATOM 752 N1 CYT 24 18.338 -3.997 47.603 1.00 0.00 H351 ATOM 753 C6 CYT 24 17.465 -2.961 47.796 1.00 0.00 H351 ATOM 754 H6 CYT 24 17.390 -2.499 48.769 1.00 0.00 H351 ATOM 755 C2 CYT 24 18.444 -4.599 46.345 1.00 0.00 H351 ATOM 756 O2 CYT 24 19.243 -5.536 46.197 1.00 0.00 H351 ATOM 757 N3 CYT 24 17.678 -4.148 45.326 1.00 0.00 H351 ATOM 758 C4 CYT 24 16.828 -3.137 45.522 1.00 0.00 H351 ATOM 759 N4 CYT 24 16.095 -2.734 44.476 1.00 0.00 H351 ATOM 760 H41 CYT 24 16.202 -3.196 43.585 1.00 0.00 H351 ATOM 761 H42 CYT 24 15.436 -1.973 44.569 1.00 0.00 H351 ATOM 762 C5 CYT 24 16.701 -2.504 46.796 1.00 0.00 H351 ATOM 763 H5 CYT 24 16.011 -1.687 46.947 1.00 0.00 H351 ATOM 764 C2' CYT 24 20.624 -3.996 48.636 1.00 10.00 H351 ATOM 765 H2'' CYT 24 20.810 -3.603 47.634 1.00 10.00 H351 ATOM 766 O2' CYT 24 21.507 -5.051 48.965 1.00 10.00 H351 ATOM 767 H2' CYT 24 22.207 -5.053 48.308 1.00 10.00 H351 ATOM 768 C3' CYT 24 20.636 -2.888 49.682 1.00 10.00 H351 ATOM 769 H3' CYT 24 20.202 -1.978 49.264 1.00 10.00 H351 ATOM 770 O3' CYT 24 21.941 -2.698 50.219 1.00 10.00 H351 ATOM 771 H3T CYT 24 22.569 -2.941 49.536 1.00 0.00 H351 ATOM 772 X ANI 500 -164.786 -2.838 -58.862 1.00 39.46 H351 ATOM 773 Y ANI 500 -167.766 0.103 -58.164 1.00 39.42 H351 ATOM 774 Z ANI 500 -164.322 -0.079 -55.676 1.00 39.43 H351 ATOM 775 OO ANI 500 -166.452 -2.022 -56.504 1.00 39.43 H351 ATOM 776 X ANI 501 -164.786 -2.838 -38.862 1.00 39.46 H351 ATOM 777 Y ANI 501 -167.766 0.103 -38.164 1.00 39.42 H351 ATOM 778 Z ANI 501 -164.322 -0.079 -35.676 1.00 39.43 H351 ATOM 779 OO ANI 501 -166.452 -2.022 -36.504 1.00 39.43 H351 END coor copy end ! *** PCSA restraints file *** !@pcsa.inp pcsa reset nres=200 ! *** 25C shifts*** !*** C2 shifts *** class C225 potential=harmonic force=0.01 scale=-43600.00 coeff 0.0 -30.5 0.26 sigma 87.4 16.0 -103.4 theta -2.0 opang 129.0 field 800.0 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 N3 ) ( resid 6 and name N1 ) -47.2 0.0 0.0 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 N3 ) ( resid 7 and name N1 ) -52.3 0.0 0.0 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 N3 ) ( resid 20 and name N1 ) -52.2 0.0 0.0 !*** C5 shifts *** class C525 potential=harmonic force=0.01 scale=-43600.00 coeff 0.0 -30.5 0.26 sigma 81.6 3.0 -84.6 theta -5.0 opang 118.6 field 800.0 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 C6 ) ( resid 4 and name C4 ) -59.3 0.0 0.0 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 C6 ) ( resid 5 and name C4 ) -52.7 0.0 0.0 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 C6 ) ( resid 19 and name C4 ) -51.0 0.0 0.0 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 C6 ) ( resid 22 and name C4 ) -10.2 0.0 0.0 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 C5 ) ( resid 23 and name C6 ) ( resid 23 and name C4 ) -4.0 0.0 0.0 !*** C6 shifts *** class C625 potential=harmonic force=0.01 scale=-43600.00 coeff 0.0 -30.5 0.26 sigma 125.0 -7.0 -119.0 theta 29.0 opang 121.9 field 800.0 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 C6 ) ( resid 4 and name N1 ) ( resid 4 and name C5 ) -20.9 0.0 0.0 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 C6 ) ( resid 5 and name N1 ) ( resid 5 and name C5 ) -46.7 0.0 0.0 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 C6 ) ( resid 19 and name N1 ) ( resid 19 and name C5 ) -58.4 0.0 0.0 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 C6 ) ( resid 22 and name N1 ) ( resid 22 and name C5 ) -102.7 0.0 0.0 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 C6 ) ( resid 23 and name N1 ) ( resid 23 and name C5 ) -94.2 0.0 0.0 !*** C8 G shifts *** class CG25 potential=harmonic force=0.01 scale=-43600.00 coeff 0.0 -30.5 0.26 sigma 74.0 5.0 -79.0 theta 32.0 opang 113.1 field 800.0 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 C8 ) ( resid 2 and name N9 ) ( resid 2 and name N7 ) -54.2 0.0 0.0 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 C8 ) ( resid 3 and name N9 ) ( resid 3 and name N7 ) -35.4 0.0 0.0 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 C8 ) ( resid 21 and name N9 ) ( resid 21 and name N7 ) -18.0 0.0 0.0 !*** C8 A shifts *** class CA25 potential=harmonic force=0.01 scale=-43600.00 coeff 0.0 -30.5 0.26 sigma 80.0 5.0 -85.0 theta 32.0 opang 113.8 field 800.0 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 C8 ) ( resid 6 and name N9 ) ( resid 6 and name N7 ) -22.6 0.0 0.0 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 C8 ) ( resid 7 and name N9 ) ( resid 7 and name N7 ) -47.9 0.0 0.0 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 C8 ) ( resid 20 and name N9 ) ( resid 20 and name N7 ) -9.5 0.0 0.0 !*** 5C shifts *** !*** C2 shifts *** class C2_5 potential=harmonic force=0.0038 scale=-43600.00 coeff 0.0 -35.0 0.188 sigma 87.4 16.0 -103.4 theta -2.0 opang 129.0 field 800.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 6 and name C2 ) ( resid 6 and name N3 ) ( resid 6 and name N1 ) -54.4 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 7 and name C2 ) ( resid 7 and name N3 ) ( resid 7 and name N1 ) -59.6 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 20 and name C2 ) ( resid 20 and name N3 ) ( resid 20 and name N1 ) -60.2 0.0 0.0 !*** C5 shifts *** class C5_5 potential=harmonic force=0.0038 scale=-43600.00 coeff 0.0 -35.0 0.188 sigma 81.6 3.0 -84.6 theta -5.0 opang 118.6 field 800.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 4 and name C5 ) ( resid 4 and name C6 ) ( resid 4 and name C4 ) -68.5 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 5 and name C5 ) ( resid 5 and name C6 ) ( resid 5 and name C4 ) -58.6 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 19 and name C5 ) ( resid 19 and name C6 ) ( resid 19 and name C4 ) -55.1 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 22 and name C5 ) ( resid 22 and name C6 ) ( resid 22 and name C4 ) -15.4 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 23 and name C5 ) ( resid 23 and name C6 ) ( resid 23 and name C4 ) -9.2 0.0 0.0 !*** C6 shifts *** class C6_5 potential=harmonic force=0.0038 scale=-43600.00 coeff 0.0 -35.0 0.188 sigma 125.0 -7.0 -119.0 theta 29.0 opang 121.9 field 800.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 4 and name C6 ) ( resid 4 and name N1 ) ( resid 4 and name C5 ) -35.6 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 5 and name C6 ) ( resid 5 and name N1 ) ( resid 5 and name C5 ) -62.1 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 19 and name C6 ) ( resid 19 and name N1 ) ( resid 19 and name C5 ) -67.9 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 22 and name C6 ) ( resid 22 and name N1 ) ( resid 22 and name C5 ) -111.0 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 23 and name C6 ) ( resid 23 and name N1 ) ( resid 23 and name C5 ) -118.2 0.0 0.0 !*** C8 G shifts *** class CG_5 potential=harmonic force=0.0038 scale=-43600.00 coeff 0.0 -35.0 0.188 sigma 74.0 5.0 -79.0 theta 32.0 opang 113.1 field 800.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 2 and name C8 ) ( resid 2 and name N9 ) ( resid 2 and name N7 ) -77.8 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 3 and name C8 ) ( resid 3 and name N9 ) ( resid 3 and name N7 ) -40.3 0.0 0.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 21 and name C8 ) ( resid 21 and name N9 ) ( resid 21 and name N7 ) -20.2 0.0 0.0 !*** C8 A shifts *** class CA_5 potential=harmonic force=0.0038 scale=-43600.00 coeff 0.0 -35.0 0.188 sigma 80.0 5.0 -85.0 theta 32.0 opang 113.8 field 800.0 assign ( resid 501 and name OO ) ( resid 501 and name Z ) ( resid 501 and name X ) ( resid 501 and name Y ) ( resid 7 and name C8 ) ( resid 7 and name N9 ) ( resid 7 and name N7 ) -51.9 0.0 0.0 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 = $result) dynamics internal group (resid 500 ) hinge rotate (resid 500) group (resid 501 ) hinge rotate (resid 501) evaluate ($res = 1) while ($res le $last_residue) 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)) 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)) 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)) group (resid $res and resname THY and (name n1 or name c6 or name c5 or name c4 or name n3 or name c2)) group (resid $res and resname URI and (name n1 or name c6 or name c5 or name c4 or name n3 or name c2)) evaluate ($res = $res +1) end loop group set message on echo on end cloop=false auto torsion maxe 10000 end parameters nbonds atom nbxmod 3 wmin = 0.01 ! warning off cutnb = 4.5 ! nonbonded cutoff tolerance 0.5 repel= 0.9 ! scale factor for vdW radii = 1 ( L-J radii) rexp = 2 ! exponents in (r^irex - R0^irex)^rexp irex = 2 rcon =1.0 ! actually set the vdW weight end end flags exclude * include bond angl impr vdw pcsa end dynamics internal itype=powell nstep=10 maxcalls=20000 nprint=1 etol=1e-7 gtol=0.01 depred=0.001 end pcsa print threshold=0.0 pcsa end evaluate ($rms_pcsa=$result) stop