USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 141 hydrogens (0 hets) HEADER RNA 22-DEC-00 1HS3 TITLE SOLUTION STRUCTURE OF RNA HAIRPIN LOOP UUAAUU AS PART OF TITLE 2 HAIRPIN R(GCGUUAAUUCGCA) COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-R(*GP*CP*GP*UP*UP*AP*AP*UP*UP*CP*GP*CP*A)-3'; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS RIBONUCLEIC ACID, HAIRPIN LOOP, RNA STRUCTURE EXPDTA SOLUTION NMR AUTHOR H.ZHANG,M.CULYBA,H.VOLKMAN,T.R.KRUGH REVDAT 2 24-FEB-09 1HS3 1 VERSN REVDAT 1 02-SEP-03 1HS3 0 JRNL AUTH H.ZHANG,M.CULYBA,H.VOLKMAN,T.R.KRUGH JRNL TITL STRUCTURAL CHARACTERIZATION OF SIX-NUCLEOTIDE RNA JRNL TITL 2 HAIRPIN LOOPS: R(UUAAUU), R(UUAAAU), R(UUAACU) JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER VERSION 2.98 REMARK 3 AUTHORS : MSI REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HS3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-JAN-01. REMARK 100 THE RCSB ID CODE IS RCSB012554. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 0.1 M NACL, 0.01 M SODIUM REMARK 210 PHOSPHATE REMARK 210 PRESSURE : 1.0 ATM REMARK 210 SAMPLE CONTENTS : 1 MM RNA OLIGOMER - H2O; 3 MM REMARK 210 RNA OLIGOMER - D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DISCOVER VERSION 2.98 REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS REMARK 210 & ENERGY MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 30 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : AVERAGE STRUCTURE OF 30 REMARK 210 CONFORMERS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 U A 4 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 C A 10 O4' - C1' - N1 ANGL. DEV. = 5.1 DEGREES REMARK 500 C A 12 O4' - C1' - N1 ANGL. DEV. = 4.9 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 A A 6 0.07 SIDE_CHAIN REMARK 500 U A 8 0.06 SIDE_CHAIN REMARK 500 C A 10 0.06 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1HS1 RELATED DB: PDB REMARK 900 RNA HAIRPIN LOOP UUAACU AS PART OF HAIRPIN R(GCGUUAACUCGCA) REMARK 900 RELATED ID: 1HS2 RELATED DB: PDB REMARK 900 RNA HAIRPIN LOOP UUAAGU AS PART OF HAIRPIN R(GCGUUAAGUCGCA) REMARK 900 RELATED ID: 1HS4 RELATED DB: PDB REMARK 900 RNA HAIRPIN LOOP UUAAAU AS PART OF HAIRPIN R(GCGUUAAAUCGCA) REMARK 900 RELATED ID: 1HS8 RELATED DB: PDB REMARK 900 RNA HAIRPIN LOOP UCAAUU AS PART OF HAIRPIN R(GCGUCAAUUCGCA) DBREF 1HS3 A 1 13 PDB 1HS3 1HS3 1 13 SEQRES 1 A 13 G C G U U A A U U C G C A CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 G O2' : rot 180:sc= -0.0566 USER MOD Single : A 1 G O5' : rot 180:sc= 0 USER MOD Single : A 2 C O2' : rot -21:sc= 0.053 USER MOD Single : A 3 G O2' : rot -18:sc= 0.0552 USER MOD Single : A 4 U O2' : rot 180:sc= -0.0294 USER MOD Single : A 5 U O2' : rot 165:sc= 0.0892 USER MOD Single : A 6 A O2' : rot -18:sc= 0.11 USER MOD Single : A 7 A O2' : rot -22:sc= 0.0423 USER MOD Single : A 8 U O2' : rot 1:sc= 0.268 USER MOD Single : A 9 U O2' : rot 75:sc= 0.277 USER MOD Single : A 10 C O2' : rot 180:sc= 0 USER MOD Single : A 11 G O2' : rot -20:sc= 0.0224 USER MOD Single : A 12 C O2' : rot -22:sc= 0.0298 USER MOD Single : A 13 A O2' : rot -20:sc= 0.102 USER MOD Single : A 13 A O3' : rot 180:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 1 O5' G A 1 13.324 16.044 2.324 1.00 0.00 O ATOM 2 C5' G A 1 13.412 17.041 3.319 1.00 0.00 C ATOM 3 C4' G A 1 12.610 16.626 4.559 1.00 0.00 C ATOM 4 O4' G A 1 13.198 15.515 5.218 1.00 0.00 O ATOM 5 C3' G A 1 12.567 17.733 5.611 1.00 0.00 C ATOM 6 O3' G A 1 11.646 18.760 5.267 1.00 0.00 O ATOM 7 C2' G A 1 12.174 16.919 6.844 1.00 0.00 C ATOM 8 O2' G A 1 10.792 16.614 6.864 1.00 0.00 O ATOM 9 C1' G A 1 12.978 15.630 6.619 1.00 0.00 C ATOM 10 N9 G A 1 14.262 15.692 7.364 1.00 0.00 N ATOM 11 C8 G A 1 15.542 15.897 6.904 1.00 0.00 C ATOM 12 N7 G A 1 16.454 15.889 7.837 1.00 0.00 N ATOM 13 C5 G A 1 15.737 15.669 9.007 1.00 0.00 C ATOM 14 C6 G A 1 16.187 15.542 10.365 1.00 0.00 C ATOM 15 O6 G A 1 17.338 15.605 10.788 1.00 0.00 O ATOM 16 N1 G A 1 15.138 15.318 11.267 1.00 0.00 N ATOM 17 C2 G A 1 13.798 15.235 10.901 1.00 0.00 C ATOM 18 N2 G A 1 12.908 15.009 11.874 1.00 0.00 N ATOM 19 N3 G A 1 13.380 15.352 9.623 1.00 0.00 N ATOM 20 C4 G A 1 14.391 15.562 8.726 1.00 0.00 C ATOM 0 H5' G A 1 13.032 17.986 2.931 1.00 0.00 H new ATOM 0 H5'' G A 1 14.455 17.204 3.590 1.00 0.00 H new ATOM 0 H4' G A 1 11.614 16.393 4.182 1.00 0.00 H new ATOM 0 H3' G A 1 13.491 18.296 5.742 1.00 0.00 H new ATOM 0 H2' G A 1 12.369 17.440 7.781 1.00 0.00 H new ATOM 0 HO2' G A 1 10.584 16.092 7.667 1.00 0.00 H new ATOM 0 HO5' G A 1 13.838 16.321 1.537 1.00 0.00 H new ATOM 0 H1' G A 1 12.438 14.757 6.986 1.00 0.00 H new ATOM 0 H8 G A 1 15.772 16.051 5.860 1.00 0.00 H new ATOM 0 H1 G A 1 15.371 15.209 12.254 1.00 0.00 H new ATOM 0 H21 G A 1 11.915 14.941 11.651 1.00 0.00 H new ATOM 0 H22 G A 1 13.223 14.905 12.839 1.00 0.00 H new ATOM 33 P C A 2 11.694 20.232 5.939 1.00 0.00 P ATOM 34 OP1 C A 2 10.582 21.032 5.378 1.00 0.00 O ATOM 35 OP2 C A 2 13.081 20.740 5.838 1.00 0.00 O ATOM 36 O5' C A 2 11.385 19.952 7.497 1.00 0.00 O ATOM 37 C5' C A 2 10.089 19.641 7.980 1.00 0.00 C ATOM 38 C4' C A 2 10.162 19.363 9.487 1.00 0.00 C ATOM 39 O4' C A 2 11.059 18.313 9.808 1.00 0.00 O ATOM 40 C3' C A 2 10.666 20.572 10.272 1.00 0.00 C ATOM 41 O3' C A 2 9.656 21.568 10.361 1.00 0.00 O ATOM 42 C2' C A 2 11.053 19.901 11.590 1.00 0.00 C ATOM 43 O2' C A 2 9.920 19.705 12.415 1.00 0.00 O ATOM 44 C1' C A 2 11.606 18.547 11.103 1.00 0.00 C ATOM 45 N1 C A 2 13.106 18.559 11.095 1.00 0.00 N ATOM 46 C2 C A 2 13.778 18.239 12.288 1.00 0.00 C ATOM 47 O2 C A 2 13.156 17.924 13.300 1.00 0.00 O ATOM 48 N3 C A 2 15.147 18.283 12.302 1.00 0.00 N ATOM 49 C4 C A 2 15.854 18.638 11.210 1.00 0.00 C ATOM 50 N4 C A 2 17.191 18.679 11.289 1.00 0.00 N ATOM 51 C5 C A 2 15.189 18.991 9.980 1.00 0.00 C ATOM 52 C6 C A 2 13.831 18.940 9.978 1.00 0.00 C ATOM 0 H5' C A 2 9.693 18.771 7.457 1.00 0.00 H new ATOM 0 H5'' C A 2 9.407 20.468 7.784 1.00 0.00 H new ATOM 0 H4' C A 2 9.139 19.103 9.757 1.00 0.00 H new ATOM 0 H3' C A 2 11.496 21.130 9.839 1.00 0.00 H new ATOM 0 H2' C A 2 11.753 20.483 12.189 1.00 0.00 H new ATOM 0 HO2' C A 2 9.208 20.321 12.144 1.00 0.00 H new ATOM 0 H1' C A 2 11.317 17.737 11.773 1.00 0.00 H new ATOM 0 H41 C A 2 17.742 18.945 10.473 1.00 0.00 H new ATOM 0 H42 C A 2 17.658 18.444 12.165 1.00 0.00 H new ATOM 0 H5 C A 2 15.745 19.282 9.101 1.00 0.00 H new ATOM 0 H6 C A 2 13.300 19.205 9.076 1.00 0.00 H new ATOM 64 P G A 3 9.969 23.077 10.841 1.00 0.00 P ATOM 65 OP1 G A 3 8.712 23.855 10.780 1.00 0.00 O ATOM 66 OP2 G A 3 11.168 23.555 10.115 1.00 0.00 O ATOM 67 O5' G A 3 10.347 22.853 12.392 1.00 0.00 O ATOM 68 C5' G A 3 11.268 23.688 13.065 1.00 0.00 C ATOM 69 C4' G A 3 11.522 23.125 14.466 1.00 0.00 C ATOM 70 O4' G A 3 11.990 21.784 14.407 1.00 0.00 O ATOM 71 C3' G A 3 12.600 23.931 15.193 1.00 0.00 C ATOM 72 O3' G A 3 12.055 25.057 15.866 1.00 0.00 O ATOM 73 C2' G A 3 13.165 22.874 16.138 1.00 0.00 C ATOM 74 O2' G A 3 12.326 22.668 17.260 1.00 0.00 O ATOM 75 C1' G A 3 13.134 21.636 15.232 1.00 0.00 C ATOM 76 N9 G A 3 14.371 21.533 14.412 1.00 0.00 N ATOM 77 C8 G A 3 14.544 21.610 13.049 1.00 0.00 C ATOM 78 N7 G A 3 15.771 21.423 12.650 1.00 0.00 N ATOM 79 C5 G A 3 16.476 21.200 13.827 1.00 0.00 C ATOM 80 C6 G A 3 17.869 20.923 14.040 1.00 0.00 C ATOM 81 O6 G A 3 18.750 20.771 13.199 1.00 0.00 O ATOM 82 N1 G A 3 18.199 20.825 15.398 1.00 0.00 N ATOM 83 C2 G A 3 17.284 20.953 16.437 1.00 0.00 C ATOM 84 N2 G A 3 17.741 20.804 17.686 1.00 0.00 N ATOM 85 N3 G A 3 15.971 21.183 16.230 1.00 0.00 N ATOM 86 C4 G A 3 15.630 21.300 14.911 1.00 0.00 C ATOM 0 H5' G A 3 10.876 24.703 13.133 1.00 0.00 H new ATOM 0 H5'' G A 3 12.203 23.744 12.507 1.00 0.00 H new ATOM 0 H4' G A 3 10.570 23.178 14.994 1.00 0.00 H new ATOM 0 H3' G A 3 13.353 24.379 14.545 1.00 0.00 H new ATOM 0 H2' G A 3 14.140 23.132 16.552 1.00 0.00 H new ATOM 0 HO2' G A 3 11.712 23.426 17.353 1.00 0.00 H new ATOM 0 H1' G A 3 13.085 20.721 15.822 1.00 0.00 H new ATOM 0 H8 G A 3 13.731 21.809 12.367 1.00 0.00 H new ATOM 0 H1 G A 3 19.174 20.648 15.640 1.00 0.00 H new ATOM 0 H21 G A 3 17.102 20.890 18.476 1.00 0.00 H new ATOM 0 H22 G A 3 18.728 20.604 17.847 1.00 0.00 H new ATOM 98 P U A 4 12.847 26.463 15.971 1.00 0.00 P ATOM 99 OP1 U A 4 12.119 27.336 16.918 1.00 0.00 O ATOM 100 OP2 U A 4 13.116 26.939 14.595 1.00 0.00 O ATOM 101 O5' U A 4 14.258 26.044 16.635 1.00 0.00 O ATOM 102 C5' U A 4 14.388 25.700 18.003 1.00 0.00 C ATOM 103 C4' U A 4 15.844 25.323 18.309 1.00 0.00 C ATOM 104 O4' U A 4 16.257 24.152 17.624 1.00 0.00 O ATOM 105 C3' U A 4 16.850 26.392 17.883 1.00 0.00 C ATOM 106 O3' U A 4 16.824 27.526 18.736 1.00 0.00 O ATOM 107 C2' U A 4 18.140 25.578 17.937 1.00 0.00 C ATOM 108 O2' U A 4 18.584 25.391 19.268 1.00 0.00 O ATOM 109 C1' U A 4 17.656 24.236 17.365 1.00 0.00 C ATOM 110 N1 U A 4 17.988 24.139 15.909 1.00 0.00 N ATOM 111 C2 U A 4 19.315 23.823 15.578 1.00 0.00 C ATOM 112 O2 U A 4 20.186 23.650 16.427 1.00 0.00 O ATOM 113 N3 U A 4 19.614 23.722 14.219 1.00 0.00 N ATOM 114 C4 U A 4 18.724 23.961 13.172 1.00 0.00 C ATOM 115 O4 U A 4 19.097 23.847 12.007 1.00 0.00 O ATOM 116 C5 U A 4 17.381 24.333 13.597 1.00 0.00 C ATOM 117 C6 U A 4 17.058 24.405 14.916 1.00 0.00 C ATOM 0 H5' U A 4 13.729 24.865 18.242 1.00 0.00 H new ATOM 0 H5'' U A 4 14.081 26.538 18.629 1.00 0.00 H new ATOM 0 H4' U A 4 15.843 25.189 19.391 1.00 0.00 H new ATOM 0 H3' U A 4 16.671 26.852 16.911 1.00 0.00 H new ATOM 0 H2' U A 4 18.974 26.043 17.412 1.00 0.00 H new ATOM 0 HO2' U A 4 19.411 24.865 19.266 1.00 0.00 H new ATOM 0 H1' U A 4 18.157 23.391 17.837 1.00 0.00 H new ATOM 0 H3 U A 4 20.565 23.450 13.970 1.00 0.00 H new ATOM 0 H5 U A 4 16.630 24.555 12.853 1.00 0.00 H new ATOM 0 H6 U A 4 16.051 24.676 15.197 1.00 0.00 H new ATOM 128 P U A 5 17.490 28.935 18.305 1.00 0.00 P ATOM 129 OP1 U A 5 17.272 29.903 19.403 1.00 0.00 O ATOM 130 OP2 U A 5 17.026 29.268 16.939 1.00 0.00 O ATOM 131 O5' U A 5 19.066 28.596 18.223 1.00 0.00 O ATOM 132 C5' U A 5 19.881 28.456 19.374 1.00 0.00 C ATOM 133 C4' U A 5 21.347 28.265 18.960 1.00 0.00 C ATOM 134 O4' U A 5 21.581 27.062 18.251 1.00 0.00 O ATOM 135 C3' U A 5 21.831 29.364 18.016 1.00 0.00 C ATOM 136 O3' U A 5 21.964 30.599 18.704 1.00 0.00 O ATOM 137 C2' U A 5 23.120 28.732 17.493 1.00 0.00 C ATOM 138 O2' U A 5 24.194 28.911 18.399 1.00 0.00 O ATOM 139 C1' U A 5 22.721 27.243 17.411 1.00 0.00 C ATOM 140 N1 U A 5 22.430 26.837 15.998 1.00 0.00 N ATOM 141 C2 U A 5 23.490 26.344 15.217 1.00 0.00 C ATOM 142 O2 U A 5 24.643 26.250 15.628 1.00 0.00 O ATOM 143 N3 U A 5 23.174 25.944 13.918 1.00 0.00 N ATOM 144 C4 U A 5 21.913 26.014 13.328 1.00 0.00 C ATOM 145 O4 U A 5 21.739 25.590 12.188 1.00 0.00 O ATOM 146 C5 U A 5 20.889 26.610 14.173 1.00 0.00 C ATOM 147 C6 U A 5 21.167 26.991 15.448 1.00 0.00 C ATOM 0 H5' U A 5 19.547 27.603 19.964 1.00 0.00 H new ATOM 0 H5'' U A 5 19.785 29.338 20.007 1.00 0.00 H new ATOM 0 H4' U A 5 21.877 28.271 19.912 1.00 0.00 H new ATOM 0 H3' U A 5 21.165 29.647 17.200 1.00 0.00 H new ATOM 0 H2' U A 5 23.468 29.161 16.553 1.00 0.00 H new ATOM 0 HO2' U A 5 24.925 28.301 18.165 1.00 0.00 H new ATOM 0 H1' U A 5 23.542 26.609 17.748 1.00 0.00 H new ATOM 0 H3 U A 5 23.933 25.567 13.350 1.00 0.00 H new ATOM 0 H5 U A 5 19.893 26.752 13.781 1.00 0.00 H new ATOM 0 H6 U A 5 20.382 27.426 16.049 1.00 0.00 H new ATOM 158 P A A 6 22.121 32.012 17.937 1.00 0.00 P ATOM 159 OP1 A A 6 21.987 33.092 18.940 1.00 0.00 O ATOM 160 OP2 A A 6 21.248 32.008 16.741 1.00 0.00 O ATOM 161 O5' A A 6 23.654 31.973 17.449 1.00 0.00 O ATOM 162 C5' A A 6 24.234 33.037 16.718 1.00 0.00 C ATOM 163 C4' A A 6 25.696 32.707 16.403 1.00 0.00 C ATOM 164 O4' A A 6 26.458 32.540 17.585 1.00 0.00 O ATOM 165 C3' A A 6 25.873 31.387 15.654 1.00 0.00 C ATOM 166 O3' A A 6 25.494 31.488 14.287 1.00 0.00 O ATOM 167 C2' A A 6 27.369 31.164 15.871 1.00 0.00 C ATOM 168 O2' A A 6 28.132 31.896 14.930 1.00 0.00 O ATOM 169 C1' A A 6 27.596 31.749 17.275 1.00 0.00 C ATOM 170 N9 A A 6 27.822 30.690 18.294 1.00 0.00 N ATOM 171 C8 A A 6 27.041 30.318 19.365 1.00 0.00 C ATOM 172 N7 A A 6 27.608 29.467 20.175 1.00 0.00 N ATOM 173 C5 A A 6 28.853 29.238 19.600 1.00 0.00 C ATOM 174 C6 A A 6 29.980 28.459 19.982 1.00 0.00 C ATOM 175 N6 A A 6 30.032 27.755 21.121 1.00 0.00 N ATOM 176 N1 A A 6 31.059 28.428 19.159 1.00 0.00 N ATOM 177 C2 A A 6 31.033 29.142 18.026 1.00 0.00 C ATOM 178 N3 A A 6 30.051 29.933 17.577 1.00 0.00 N ATOM 179 C4 A A 6 28.972 29.944 18.421 1.00 0.00 C ATOM 0 H5' A A 6 24.175 33.961 17.293 1.00 0.00 H new ATOM 0 H5'' A A 6 23.680 33.201 15.794 1.00 0.00 H new ATOM 0 H4' A A 6 26.027 33.551 15.797 1.00 0.00 H new ATOM 0 H3' A A 6 25.249 30.562 15.998 1.00 0.00 H new ATOM 0 H2' A A 6 27.662 30.119 15.765 1.00 0.00 H new ATOM 0 HO2' A A 6 27.560 32.158 14.178 1.00 0.00 H new ATOM 0 H1' A A 6 28.501 32.357 17.286 1.00 0.00 H new ATOM 0 H8 A A 6 26.043 30.699 19.521 1.00 0.00 H new ATOM 0 H61 A A 6 30.865 27.212 21.347 1.00 0.00 H new ATOM 0 H62 A A 6 29.238 27.762 21.761 1.00 0.00 H new ATOM 0 H2 A A 6 31.910 29.071 17.399 1.00 0.00 H new ATOM 191 P A A 7 25.043 30.201 13.410 1.00 0.00 P ATOM 192 OP1 A A 7 24.946 30.624 11.995 1.00 0.00 O ATOM 193 OP2 A A 7 23.869 29.583 14.065 1.00 0.00 O ATOM 194 O5' A A 7 26.287 29.181 13.559 1.00 0.00 O ATOM 195 C5' A A 7 27.449 29.267 12.750 1.00 0.00 C ATOM 196 C4' A A 7 28.490 28.235 13.205 1.00 0.00 C ATOM 197 O4' A A 7 28.950 28.467 14.525 1.00 0.00 O ATOM 198 C3' A A 7 27.955 26.804 13.219 1.00 0.00 C ATOM 199 O3' A A 7 27.836 26.301 11.896 1.00 0.00 O ATOM 200 C2' A A 7 29.026 26.127 14.075 1.00 0.00 C ATOM 201 O2' A A 7 30.205 25.863 13.336 1.00 0.00 O ATOM 202 C1' A A 7 29.323 27.226 15.111 1.00 0.00 C ATOM 203 N9 A A 7 28.562 26.991 16.365 1.00 0.00 N ATOM 204 C8 A A 7 27.277 27.356 16.689 1.00 0.00 C ATOM 205 N7 A A 7 26.880 26.957 17.866 1.00 0.00 N ATOM 206 C5 A A 7 27.979 26.272 18.370 1.00 0.00 C ATOM 207 C6 A A 7 28.231 25.590 19.593 1.00 0.00 C ATOM 208 N6 A A 7 27.328 25.495 20.578 1.00 0.00 N ATOM 209 N1 A A 7 29.450 25.023 19.784 1.00 0.00 N ATOM 210 C2 A A 7 30.371 25.122 18.818 1.00 0.00 C ATOM 211 N3 A A 7 30.252 25.726 17.629 1.00 0.00 N ATOM 212 C4 A A 7 29.016 26.293 17.461 1.00 0.00 C ATOM 0 H5' A A 7 27.870 30.270 12.812 1.00 0.00 H new ATOM 0 H5'' A A 7 27.188 29.094 11.706 1.00 0.00 H new ATOM 0 H4' A A 7 29.290 28.349 12.473 1.00 0.00 H new ATOM 0 H3' A A 7 26.950 26.659 13.615 1.00 0.00 H new ATOM 0 H2' A A 7 28.705 25.167 14.479 1.00 0.00 H new ATOM 0 HO2' A A 7 29.994 25.841 12.379 1.00 0.00 H new ATOM 0 H1' A A 7 30.381 27.226 15.374 1.00 0.00 H new ATOM 0 H8 A A 7 26.647 27.927 16.023 1.00 0.00 H new ATOM 0 H61 A A 7 27.560 24.994 21.436 1.00 0.00 H new ATOM 0 H62 A A 7 26.409 25.924 20.470 1.00 0.00 H new ATOM 0 H2 A A 7 31.325 24.659 19.022 1.00 0.00 H new ATOM 224 P U A 8 26.629 25.327 11.429 1.00 0.00 P ATOM 225 OP1 U A 8 26.704 25.188 9.958 1.00 0.00 O ATOM 226 OP2 U A 8 25.372 25.803 12.048 1.00 0.00 O ATOM 227 O5' U A 8 26.998 23.898 12.085 1.00 0.00 O ATOM 228 C5' U A 8 28.201 23.213 11.779 1.00 0.00 C ATOM 229 C4' U A 8 28.003 21.706 11.980 1.00 0.00 C ATOM 230 O4' U A 8 27.041 21.274 11.040 1.00 0.00 O ATOM 231 C3' U A 8 29.304 20.918 11.755 1.00 0.00 C ATOM 232 O3' U A 8 29.774 20.306 12.952 1.00 0.00 O ATOM 233 C2' U A 8 28.931 19.880 10.688 1.00 0.00 C ATOM 234 O2' U A 8 29.270 18.551 11.039 1.00 0.00 O ATOM 235 C1' U A 8 27.416 20.030 10.491 1.00 0.00 C ATOM 236 N1 U A 8 27.082 20.006 9.035 1.00 0.00 N ATOM 237 C2 U A 8 26.572 18.824 8.475 1.00 0.00 C ATOM 238 O2 U A 8 26.241 17.848 9.146 1.00 0.00 O ATOM 239 N3 U A 8 26.463 18.797 7.082 1.00 0.00 N ATOM 240 C4 U A 8 26.824 19.832 6.215 1.00 0.00 C ATOM 241 O4 U A 8 26.725 19.684 4.999 1.00 0.00 O ATOM 242 C5 U A 8 27.310 21.032 6.879 1.00 0.00 C ATOM 243 C6 U A 8 27.422 21.083 8.232 1.00 0.00 C ATOM 0 H5' U A 8 29.008 23.572 12.418 1.00 0.00 H new ATOM 0 H5'' U A 8 28.495 23.417 10.749 1.00 0.00 H new ATOM 0 H4' U A 8 27.683 21.527 13.006 1.00 0.00 H new ATOM 0 H3' U A 8 30.126 21.561 11.439 1.00 0.00 H new ATOM 0 H2' U A 8 29.496 20.065 9.775 1.00 0.00 H new ATOM 0 HO2' U A 8 29.682 18.542 11.928 1.00 0.00 H new ATOM 0 H1' U A 8 26.886 19.211 10.978 1.00 0.00 H new ATOM 0 H3 U A 8 26.087 17.947 6.661 1.00 0.00 H new ATOM 0 H5 U A 8 27.585 21.893 6.289 1.00 0.00 H new ATOM 0 H6 U A 8 27.786 21.988 8.695 1.00 0.00 H new ATOM 254 P U A 9 30.512 21.131 14.137 1.00 0.00 P ATOM 255 OP1 U A 9 31.317 22.216 13.530 1.00 0.00 O ATOM 256 OP2 U A 9 31.172 20.140 15.017 1.00 0.00 O ATOM 257 O5' U A 9 29.314 21.810 14.984 1.00 0.00 O ATOM 258 C5' U A 9 29.588 22.612 16.121 1.00 0.00 C ATOM 259 C4' U A 9 28.334 22.848 16.972 1.00 0.00 C ATOM 260 O4' U A 9 27.382 23.712 16.377 1.00 0.00 O ATOM 261 C3' U A 9 27.558 21.580 17.309 1.00 0.00 C ATOM 262 O3' U A 9 28.264 20.747 18.221 1.00 0.00 O ATOM 263 C2' U A 9 26.295 22.224 17.878 1.00 0.00 C ATOM 264 O2' U A 9 26.498 22.667 19.207 1.00 0.00 O ATOM 265 C1' U A 9 26.105 23.439 16.952 1.00 0.00 C ATOM 266 N1 U A 9 25.060 23.150 15.919 1.00 0.00 N ATOM 267 C2 U A 9 23.711 23.310 16.276 1.00 0.00 C ATOM 268 O2 U A 9 23.348 23.648 17.402 1.00 0.00 O ATOM 269 N3 U A 9 22.773 23.071 15.271 1.00 0.00 N ATOM 270 C4 U A 9 23.056 22.666 13.967 1.00 0.00 C ATOM 271 O4 U A 9 22.147 22.524 13.152 1.00 0.00 O ATOM 272 C5 U A 9 24.469 22.445 13.704 1.00 0.00 C ATOM 273 C6 U A 9 25.402 22.688 14.662 1.00 0.00 C ATOM 0 H5' U A 9 29.994 23.571 15.799 1.00 0.00 H new ATOM 0 H5'' U A 9 30.354 22.130 16.729 1.00 0.00 H new ATOM 0 H4' U A 9 28.766 23.295 17.868 1.00 0.00 H new ATOM 0 H3' U A 9 27.373 20.888 16.488 1.00 0.00 H new ATOM 0 H2' U A 9 25.446 21.541 17.913 1.00 0.00 H new ATOM 0 HO2' U A 9 27.044 23.481 19.201 1.00 0.00 H new ATOM 0 H1' U A 9 25.750 24.314 17.496 1.00 0.00 H new ATOM 0 H3 U A 9 21.791 23.205 15.512 1.00 0.00 H new ATOM 0 H5 U A 9 24.781 22.083 12.735 1.00 0.00 H new ATOM 0 H6 U A 9 26.443 22.515 14.434 1.00 0.00 H new ATOM 284 P C A 10 27.938 19.168 18.391 1.00 0.00 P ATOM 285 OP1 C A 10 28.880 18.611 19.388 1.00 0.00 O ATOM 286 OP2 C A 10 27.865 18.565 17.041 1.00 0.00 O ATOM 287 O5' C A 10 26.453 19.150 19.026 1.00 0.00 O ATOM 288 C5' C A 10 26.207 19.390 20.402 1.00 0.00 C ATOM 289 C4' C A 10 24.713 19.657 20.631 1.00 0.00 C ATOM 290 O4' C A 10 24.252 20.731 19.825 1.00 0.00 O ATOM 291 C3' C A 10 23.790 18.489 20.282 1.00 0.00 C ATOM 292 O3' C A 10 23.832 17.435 21.234 1.00 0.00 O ATOM 293 C2' C A 10 22.458 19.240 20.226 1.00 0.00 C ATOM 294 O2' C A 10 21.969 19.533 21.521 1.00 0.00 O ATOM 295 C1' C A 10 22.875 20.542 19.523 1.00 0.00 C ATOM 296 N1 C A 10 22.592 20.439 18.052 1.00 0.00 N ATOM 297 C2 C A 10 21.319 20.834 17.601 1.00 0.00 C ATOM 298 O2 C A 10 20.517 21.382 18.356 1.00 0.00 O ATOM 299 N3 C A 10 20.977 20.584 16.300 1.00 0.00 N ATOM 300 C4 C A 10 21.821 19.974 15.448 1.00 0.00 C ATOM 301 N4 C A 10 21.404 19.722 14.199 1.00 0.00 N ATOM 302 C5 C A 10 23.143 19.580 15.876 1.00 0.00 C ATOM 303 C6 C A 10 23.471 19.826 17.173 1.00 0.00 C ATOM 0 H5' C A 10 26.793 20.244 20.741 1.00 0.00 H new ATOM 0 H5'' C A 10 26.526 18.531 20.992 1.00 0.00 H new ATOM 0 H4' C A 10 24.662 19.862 21.700 1.00 0.00 H new ATOM 0 H3' C A 10 24.041 17.946 19.371 1.00 0.00 H new ATOM 0 H2' C A 10 21.664 18.679 19.733 1.00 0.00 H new ATOM 0 HO2' C A 10 21.118 20.014 21.448 1.00 0.00 H new ATOM 0 H1' C A 10 22.312 21.409 19.867 1.00 0.00 H new ATOM 0 H41 C A 10 22.027 19.260 13.537 1.00 0.00 H new ATOM 0 H42 C A 10 20.463 19.992 13.911 1.00 0.00 H new ATOM 0 H5 C A 10 23.840 19.111 15.197 1.00 0.00 H new ATOM 0 H6 C A 10 24.448 19.534 17.529 1.00 0.00 H new ATOM 315 P G A 11 23.238 15.960 20.914 1.00 0.00 P ATOM 316 OP1 G A 11 23.480 15.102 22.095 1.00 0.00 O ATOM 317 OP2 G A 11 23.744 15.534 19.589 1.00 0.00 O ATOM 318 O5' G A 11 21.646 16.200 20.778 1.00 0.00 O ATOM 319 C5' G A 11 20.816 16.432 21.903 1.00 0.00 C ATOM 320 C4' G A 11 19.384 16.744 21.450 1.00 0.00 C ATOM 321 O4' G A 11 19.333 17.857 20.568 1.00 0.00 O ATOM 322 C3' G A 11 18.715 15.602 20.683 1.00 0.00 C ATOM 323 O3' G A 11 18.314 14.531 21.526 1.00 0.00 O ATOM 324 C2' G A 11 17.555 16.366 20.046 1.00 0.00 C ATOM 325 O2' G A 11 16.513 16.627 20.970 1.00 0.00 O ATOM 326 C1' G A 11 18.253 17.677 19.658 1.00 0.00 C ATOM 327 N9 G A 11 18.721 17.596 18.248 1.00 0.00 N ATOM 328 C8 G A 11 19.974 17.352 17.736 1.00 0.00 C ATOM 329 N7 G A 11 20.038 17.362 16.434 1.00 0.00 N ATOM 330 C5 G A 11 18.730 17.606 16.040 1.00 0.00 C ATOM 331 C6 G A 11 18.165 17.725 14.728 1.00 0.00 C ATOM 332 O6 G A 11 18.749 17.675 13.650 1.00 0.00 O ATOM 333 N1 G A 11 16.777 17.923 14.750 1.00 0.00 N ATOM 334 C2 G A 11 16.017 17.991 15.915 1.00 0.00 C ATOM 335 N2 G A 11 14.702 18.199 15.783 1.00 0.00 N ATOM 336 N3 G A 11 16.555 17.885 17.147 1.00 0.00 N ATOM 337 C4 G A 11 17.910 17.700 17.145 1.00 0.00 C ATOM 0 H5' G A 11 21.209 17.263 22.489 1.00 0.00 H new ATOM 0 H5'' G A 11 20.817 15.556 22.552 1.00 0.00 H new ATOM 0 H4' G A 11 18.862 16.933 22.388 1.00 0.00 H new ATOM 0 H3' G A 11 19.352 15.082 19.968 1.00 0.00 H new ATOM 0 H2' G A 11 17.076 15.827 19.229 1.00 0.00 H new ATOM 0 HO2' G A 11 16.583 16.007 21.726 1.00 0.00 H new ATOM 0 H1' G A 11 17.578 18.531 19.719 1.00 0.00 H new ATOM 0 H8 G A 11 20.835 17.167 18.362 1.00 0.00 H new ATOM 0 H1 G A 11 16.294 18.023 13.857 1.00 0.00 H new ATOM 0 H21 G A 11 14.109 18.255 16.611 1.00 0.00 H new ATOM 0 H22 G A 11 14.293 18.301 14.854 1.00 0.00 H new ATOM 349 P C A 12 18.012 13.044 20.952 1.00 0.00 P ATOM 350 OP1 C A 12 17.609 12.188 22.090 1.00 0.00 O ATOM 351 OP2 C A 12 19.157 12.639 20.106 1.00 0.00 O ATOM 352 O5' C A 12 16.731 13.241 19.985 1.00 0.00 O ATOM 353 C5' C A 12 15.418 13.432 20.482 1.00 0.00 C ATOM 354 C4' C A 12 14.448 13.717 19.326 1.00 0.00 C ATOM 355 O4' C A 12 14.823 14.871 18.586 1.00 0.00 O ATOM 356 C3' C A 12 14.361 12.598 18.286 1.00 0.00 C ATOM 357 O3' C A 12 13.635 11.466 18.745 1.00 0.00 O ATOM 358 C2' C A 12 13.676 13.364 17.154 1.00 0.00 C ATOM 359 O2' C A 12 12.296 13.547 17.408 1.00 0.00 O ATOM 360 C1' C A 12 14.407 14.714 17.231 1.00 0.00 C ATOM 361 N1 C A 12 15.545 14.729 16.254 1.00 0.00 N ATOM 362 C2 C A 12 15.246 14.995 14.905 1.00 0.00 C ATOM 363 O2 C A 12 14.103 15.279 14.553 1.00 0.00 O ATOM 364 N3 C A 12 16.256 14.931 13.984 1.00 0.00 N ATOM 365 C4 C A 12 17.515 14.610 14.337 1.00 0.00 C ATOM 366 N4 C A 12 18.456 14.562 13.384 1.00 0.00 N ATOM 367 C5 C A 12 17.849 14.324 15.712 1.00 0.00 C ATOM 368 C6 C A 12 16.839 14.394 16.620 1.00 0.00 C ATOM 0 H5' C A 12 15.406 14.262 21.189 1.00 0.00 H new ATOM 0 H5'' C A 12 15.095 12.545 21.027 1.00 0.00 H new ATOM 0 H4' C A 12 13.492 13.837 19.836 1.00 0.00 H new ATOM 0 H3' C A 12 15.311 12.139 18.010 1.00 0.00 H new ATOM 0 H2' C A 12 13.727 12.860 16.189 1.00 0.00 H new ATOM 0 HO2' C A 12 11.991 12.876 18.054 1.00 0.00 H new ATOM 0 H1' C A 12 13.770 15.554 16.955 1.00 0.00 H new ATOM 0 H41 C A 12 19.417 14.321 13.628 1.00 0.00 H new ATOM 0 H42 C A 12 18.211 14.766 12.415 1.00 0.00 H new ATOM 0 H5 C A 12 18.856 14.066 16.006 1.00 0.00 H new ATOM 0 H6 C A 12 17.052 14.182 17.657 1.00 0.00 H new ATOM 380 P A A 13 13.757 10.013 18.034 1.00 0.00 P ATOM 381 OP1 A A 13 12.889 9.069 18.774 1.00 0.00 O ATOM 382 OP2 A A 13 15.195 9.701 17.872 1.00 0.00 O ATOM 383 O5' A A 13 13.131 10.228 16.557 1.00 0.00 O ATOM 384 C5' A A 13 11.736 10.343 16.328 1.00 0.00 C ATOM 385 C4' A A 13 11.466 10.615 14.841 1.00 0.00 C ATOM 386 O4' A A 13 12.157 11.767 14.387 1.00 0.00 O ATOM 387 C3' A A 13 11.912 9.483 13.913 1.00 0.00 C ATOM 388 O3' A A 13 11.003 8.399 13.896 1.00 0.00 O ATOM 389 C2' A A 13 11.995 10.217 12.576 1.00 0.00 C ATOM 390 O2' A A 13 10.723 10.319 11.962 1.00 0.00 O ATOM 391 C1' A A 13 12.476 11.613 13.009 1.00 0.00 C ATOM 392 N9 A A 13 13.937 11.765 12.775 1.00 0.00 N ATOM 393 C8 A A 13 14.986 11.701 13.664 1.00 0.00 C ATOM 394 N7 A A 13 16.160 11.882 13.126 1.00 0.00 N ATOM 395 C5 A A 13 15.884 12.063 11.776 1.00 0.00 C ATOM 396 C6 A A 13 16.697 12.296 10.634 1.00 0.00 C ATOM 397 N6 A A 13 18.028 12.437 10.699 1.00 0.00 N ATOM 398 N1 A A 13 16.101 12.389 9.417 1.00 0.00 N ATOM 399 C2 A A 13 14.771 12.265 9.335 1.00 0.00 C ATOM 400 N3 A A 13 13.902 12.059 10.333 1.00 0.00 N ATOM 401 C4 A A 13 14.527 11.967 11.549 1.00 0.00 C ATOM 0 H5' A A 13 11.326 11.151 16.934 1.00 0.00 H new ATOM 0 H5'' A A 13 11.232 9.426 16.635 1.00 0.00 H new ATOM 0 H4' A A 13 10.383 10.733 14.794 1.00 0.00 H new ATOM 0 H3' A A 13 12.844 9.002 14.211 1.00 0.00 H new ATOM 0 H2' A A 13 12.637 9.717 11.851 1.00 0.00 H new ATOM 0 HO2' A A 13 10.124 9.640 12.336 1.00 0.00 H new ATOM 0 HO3' A A 13 11.333 7.705 13.288 1.00 0.00 H new ATOM 0 H1' A A 13 11.982 12.386 12.421 1.00 0.00 H new ATOM 0 H8 A A 13 14.848 11.516 14.719 1.00 0.00 H new ATOM 0 H61 A A 13 18.565 12.603 9.848 1.00 0.00 H new ATOM 0 H62 A A 13 18.504 12.378 11.599 1.00 0.00 H new ATOM 0 H2 A A 13 14.347 12.340 8.344 1.00 0.00 H new TER 414 A A 13 END