USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 152 hydrogens (0 hets) HEADER RNA 01-MAY-01 1IK1 TITLE SOLUTION STRUCTURE OF AN RNA HAIRPIN FROM HRV-14 COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-R(*GP*GP*UP*AP*CP*UP*AP*UP*GP*UP*AP*CP*CP*A)- COMPND 3 3'; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: HRV-14 STEM LOOP D HAIRPIN SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS A FORM HELIX, TRILOOP, RNA EXPDTA SOLUTION NMR AUTHOR H.HUANG,A.ALEXANDROV,X.CHEN,T.W.BARNES III,H.ZHANG,K.DUTTA, AUTHOR 2 S.M.PASCAL REVDAT 3 24-FEB-09 1IK1 1 VERSN REVDAT 2 01-APR-03 1IK1 1 JRNL REVDAT 1 18-JUL-01 1IK1 0 JRNL AUTH H.HUANG,A.ALEXANDROV,X.CHEN,T.W.BARNES 3RD., JRNL AUTH 2 H.ZHANG,K.DUTTA,S.M.PASCAL JRNL TITL STRUCTURE OF AN RNA HAIRPIN FROM HRV-14. JRNL REF BIOCHEMISTRY V. 40 8055 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11434774 JRNL DOI 10.1021/BI010572B REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER REMARK 3 AUTHORS : MOLECULAR SIMULATIONS INC. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: A TOTAL OF 172 DISTANCE RESTRAINTS REMARK 3 AND 40 DIHEDRAL ANGLE RESTRAINTS. REMARK 4 REMARK 4 1IK1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-MAY-01. REMARK 100 THE RCSB ID CODE IS RCSB013352. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 273 REMARK 210 PH : 7.0; 7.0 REMARK 210 IONIC STRENGTH : 100 MM; 100 MM REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 1.5 MM RNA 14MER; 10 MM NAPI, REMARK 210 90 MM NACL, 0.1 MM EDTA, PH REMARK 210 7.0; 0.5 MM RNA 14MER; 10 MM REMARK 210 NAPI, 90 MM NACL, 0.1 MM EDTA, REMARK 210 PH 7.0 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, TOCSY, REMARK 210 1H,31P-HETCOR, 1H,13C-HMQC REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR, NMRPIPE, NMRDRAW, REMARK 210 NMRVIEW, DISCOVER REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL 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 C A 5 C5' - C4' - O4' ANGL. DEV. = 6.6 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 7 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1IK1 A 1 13 GB 9626735 NC_001490 53 65 SEQRES 1 A 14 G G U A C U A U G U A C C SEQRES 2 A 14 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 -16:sc= 0.0745 USER MOD Single : A 1 G O5' : rot 180:sc= 0 USER MOD Single : A 2 G O2' : rot -13:sc= 0.0835 USER MOD Single : A 3 U O2' : rot -23:sc= 0.0869 USER MOD Single : A 4 A O2' : rot -67:sc= 0.788 USER MOD Single : A 5 C O2' : rot -20:sc=0.000744 USER MOD Single : A 6 U O2' : rot -27:sc= 1.29 USER MOD Single : A 7 A O2' : rot 25:sc= 0.252 USER MOD Single : A 8 U O2' : rot 10:sc= 0.738 USER MOD Single : A 9 G O2' : rot -66:sc= 0.54 USER MOD Single : A 10 U O2' : rot -17:sc= 0.0646 USER MOD Single : A 11 A O2' : rot -15:sc= 0.0702 USER MOD Single : A 12 C O2' : rot -14:sc= 0.103 USER MOD Single : A 13 C O2' : rot -112:sc= 0.54 USER MOD Single : A 14 A O2' : rot -25:sc= 0.0918 USER MOD Single : A 14 A O3' : rot 180:sc= 0.0934 USER MOD ----------------------------------------------------------------- ATOM 1 O5' G A 1 9.134 -3.406 5.909 1.00 0.00 O ATOM 2 C5' G A 1 10.486 -3.111 5.626 1.00 0.00 C ATOM 3 C4' G A 1 10.641 -1.650 5.186 1.00 0.00 C ATOM 4 O4' G A 1 9.941 -1.400 3.977 1.00 0.00 O ATOM 5 C3' G A 1 10.107 -0.649 6.216 1.00 0.00 C ATOM 6 O3' G A 1 11.047 -0.404 7.255 1.00 0.00 O ATOM 7 C2' G A 1 9.876 0.560 5.314 1.00 0.00 C ATOM 8 O2' G A 1 11.094 1.226 5.038 1.00 0.00 O ATOM 9 C1' G A 1 9.358 -0.107 4.031 1.00 0.00 C ATOM 10 N9 G A 1 7.874 -0.200 4.037 1.00 0.00 N ATOM 11 C8 G A 1 7.055 -1.292 4.201 1.00 0.00 C ATOM 12 N7 G A 1 5.781 -1.030 4.109 1.00 0.00 N ATOM 13 C5 G A 1 5.739 0.335 3.865 1.00 0.00 C ATOM 14 C6 G A 1 4.621 1.205 3.660 1.00 0.00 C ATOM 15 O6 G A 1 3.429 0.904 3.673 1.00 0.00 O ATOM 16 N1 G A 1 4.995 2.535 3.426 1.00 0.00 N ATOM 17 C2 G A 1 6.317 2.979 3.406 1.00 0.00 C ATOM 18 N2 G A 1 6.529 4.278 3.178 1.00 0.00 N ATOM 19 N3 G A 1 7.367 2.156 3.604 1.00 0.00 N ATOM 20 C4 G A 1 7.020 0.854 3.823 1.00 0.00 C ATOM 0 H5' G A 1 10.851 -3.773 4.841 1.00 0.00 H new ATOM 0 H5'' G A 1 11.097 -3.297 6.510 1.00 0.00 H new ATOM 0 H4' G A 1 11.715 -1.510 5.064 1.00 0.00 H new ATOM 0 H3' G A 1 9.222 -0.970 6.766 1.00 0.00 H new ATOM 0 H2' G A 1 9.210 1.306 5.747 1.00 0.00 H new ATOM 0 HO2' G A 1 11.777 0.939 5.680 1.00 0.00 H new ATOM 0 HO5' G A 1 9.055 -4.343 6.186 1.00 0.00 H new ATOM 0 H1' G A 1 9.631 0.482 3.156 1.00 0.00 H new ATOM 0 H8 G A 1 7.435 -2.285 4.390 1.00 0.00 H new ATOM 0 H1 G A 1 4.257 3.219 3.260 1.00 0.00 H new ATOM 0 H21 G A 1 7.481 4.643 3.155 1.00 0.00 H new ATOM 0 H22 G A 1 5.739 4.905 3.027 1.00 0.00 H new ATOM 33 P G A 2 10.623 0.217 8.691 1.00 0.00 P ATOM 34 OP1 G A 2 11.863 0.473 9.457 1.00 0.00 O ATOM 35 OP2 G A 2 9.576 -0.653 9.271 1.00 0.00 O ATOM 36 O5' G A 2 9.942 1.642 8.336 1.00 0.00 O ATOM 37 C5' G A 2 10.710 2.800 8.049 1.00 0.00 C ATOM 38 C4' G A 2 9.794 3.967 7.658 1.00 0.00 C ATOM 39 O4' G A 2 8.937 3.626 6.584 1.00 0.00 O ATOM 40 C3' G A 2 8.869 4.423 8.787 1.00 0.00 C ATOM 41 O3' G A 2 9.572 5.199 9.750 1.00 0.00 O ATOM 42 C2' G A 2 7.839 5.218 7.983 1.00 0.00 C ATOM 43 O2' G A 2 8.291 6.532 7.715 1.00 0.00 O ATOM 44 C1' G A 2 7.760 4.411 6.675 1.00 0.00 C ATOM 45 N9 G A 2 6.540 3.565 6.668 1.00 0.00 N ATOM 46 C8 G A 2 6.377 2.226 6.936 1.00 0.00 C ATOM 47 N7 G A 2 5.143 1.810 6.848 1.00 0.00 N ATOM 48 C5 G A 2 4.426 2.950 6.504 1.00 0.00 C ATOM 49 C6 G A 2 3.028 3.134 6.241 1.00 0.00 C ATOM 50 O6 G A 2 2.139 2.285 6.265 1.00 0.00 O ATOM 51 N1 G A 2 2.701 4.461 5.931 1.00 0.00 N ATOM 52 C2 G A 2 3.625 5.502 5.880 1.00 0.00 C ATOM 53 N2 G A 2 3.165 6.728 5.604 1.00 0.00 N ATOM 54 N3 G A 2 4.940 5.321 6.109 1.00 0.00 N ATOM 55 C4 G A 2 5.278 4.033 6.411 1.00 0.00 C ATOM 0 H5' G A 2 11.407 2.590 7.238 1.00 0.00 H new ATOM 0 H5'' G A 2 11.306 3.073 8.920 1.00 0.00 H new ATOM 0 H4' G A 2 10.489 4.764 7.392 1.00 0.00 H new ATOM 0 H3' G A 2 8.429 3.631 9.393 1.00 0.00 H new ATOM 0 H2' G A 2 6.888 5.335 8.502 1.00 0.00 H new ATOM 0 HO2' G A 2 9.071 6.730 8.275 1.00 0.00 H new ATOM 0 H1' G A 2 7.694 5.073 5.812 1.00 0.00 H new ATOM 0 H8 G A 2 7.199 1.575 7.197 1.00 0.00 H new ATOM 0 H1 G A 2 1.725 4.678 5.730 1.00 0.00 H new ATOM 0 H21 G A 2 3.810 7.516 5.558 1.00 0.00 H new ATOM 0 H22 G A 2 2.169 6.874 5.440 1.00 0.00 H new ATOM 67 P U A 3 8.988 5.498 11.231 1.00 0.00 P ATOM 68 OP1 U A 3 9.969 6.352 11.939 1.00 0.00 O ATOM 69 OP2 U A 3 8.578 4.209 11.830 1.00 0.00 O ATOM 70 O5' U A 3 7.653 6.370 10.969 1.00 0.00 O ATOM 71 C5' U A 3 7.685 7.764 10.713 1.00 0.00 C ATOM 72 C4' U A 3 6.282 8.267 10.343 1.00 0.00 C ATOM 73 O4' U A 3 5.734 7.552 9.249 1.00 0.00 O ATOM 74 C3' U A 3 5.261 8.127 11.474 1.00 0.00 C ATOM 75 O3' U A 3 5.436 9.139 12.458 1.00 0.00 O ATOM 76 C2' U A 3 3.960 8.257 10.681 1.00 0.00 C ATOM 77 O2' U A 3 3.654 9.615 10.418 1.00 0.00 O ATOM 78 C1' U A 3 4.317 7.528 9.373 1.00 0.00 C ATOM 79 N1 U A 3 3.775 6.132 9.398 1.00 0.00 N ATOM 80 C2 U A 3 2.456 5.942 8.959 1.00 0.00 C ATOM 81 O2 U A 3 1.740 6.854 8.548 1.00 0.00 O ATOM 82 N3 U A 3 1.973 4.637 9.011 1.00 0.00 N ATOM 83 C4 U A 3 2.654 3.523 9.495 1.00 0.00 C ATOM 84 O4 U A 3 2.118 2.418 9.493 1.00 0.00 O ATOM 85 C5 U A 3 3.992 3.812 9.981 1.00 0.00 C ATOM 86 C6 U A 3 4.498 5.072 9.923 1.00 0.00 C ATOM 0 H5' U A 3 8.381 7.976 9.902 1.00 0.00 H new ATOM 0 H5'' U A 3 8.049 8.295 11.593 1.00 0.00 H new ATOM 0 H4' U A 3 6.442 9.319 10.106 1.00 0.00 H new ATOM 0 H3' U A 3 5.323 7.209 12.059 1.00 0.00 H new ATOM 0 H2' U A 3 3.090 7.855 11.200 1.00 0.00 H new ATOM 0 HO2' U A 3 4.101 10.185 11.078 1.00 0.00 H new ATOM 0 H1' U A 3 3.870 8.018 8.508 1.00 0.00 H new ATOM 0 H3 U A 3 1.028 4.482 8.660 1.00 0.00 H new ATOM 0 H5 U A 3 4.593 3.015 10.394 1.00 0.00 H new ATOM 0 H6 U A 3 5.495 5.253 10.298 1.00 0.00 H new ATOM 97 P A A 4 4.919 8.971 13.982 1.00 0.00 P ATOM 98 OP1 A A 4 5.191 10.240 14.695 1.00 0.00 O ATOM 99 OP2 A A 4 5.468 7.704 14.514 1.00 0.00 O ATOM 100 O5' A A 4 3.319 8.801 13.841 1.00 0.00 O ATOM 101 C5' A A 4 2.452 9.907 13.653 1.00 0.00 C ATOM 102 C4' A A 4 1.010 9.420 13.476 1.00 0.00 C ATOM 103 O4' A A 4 0.893 8.484 12.423 1.00 0.00 O ATOM 104 C3' A A 4 0.477 8.700 14.709 1.00 0.00 C ATOM 105 O3' A A 4 0.166 9.643 15.723 1.00 0.00 O ATOM 106 C2' A A 4 -0.715 7.950 14.104 1.00 0.00 C ATOM 107 O2' A A 4 -1.896 8.731 14.077 1.00 0.00 O ATOM 108 C1' A A 4 -0.247 7.677 12.666 1.00 0.00 C ATOM 109 N9 A A 4 0.076 6.243 12.469 1.00 0.00 N ATOM 110 C8 A A 4 1.281 5.589 12.573 1.00 0.00 C ATOM 111 N7 A A 4 1.235 4.327 12.249 1.00 0.00 N ATOM 112 C5 A A 4 -0.101 4.115 11.933 1.00 0.00 C ATOM 113 C6 A A 4 -0.835 2.980 11.500 1.00 0.00 C ATOM 114 N6 A A 4 -0.266 1.800 11.223 1.00 0.00 N ATOM 115 N1 A A 4 -2.176 3.100 11.345 1.00 0.00 N ATOM 116 C2 A A 4 -2.765 4.277 11.579 1.00 0.00 C ATOM 117 N3 A A 4 -2.182 5.418 11.960 1.00 0.00 N ATOM 118 C4 A A 4 -0.829 5.271 12.121 1.00 0.00 C ATOM 0 H5' A A 4 2.762 10.477 12.777 1.00 0.00 H new ATOM 0 H5'' A A 4 2.515 10.578 14.509 1.00 0.00 H new ATOM 0 H4' A A 4 0.444 10.330 13.276 1.00 0.00 H new ATOM 0 H3' A A 4 1.157 8.020 15.223 1.00 0.00 H new ATOM 0 H2' A A 4 -0.971 7.061 14.681 1.00 0.00 H new ATOM 0 HO2' A A 4 -2.204 8.890 14.994 1.00 0.00 H new ATOM 0 H1' A A 4 -1.044 7.922 11.964 1.00 0.00 H new ATOM 0 H8 A A 4 2.188 6.079 12.895 1.00 0.00 H new ATOM 0 H61 A A 4 -0.841 1.016 10.915 1.00 0.00 H new ATOM 0 H62 A A 4 0.743 1.685 11.320 1.00 0.00 H new ATOM 0 H2 A A 4 -3.836 4.310 11.445 1.00 0.00 H new ATOM 130 P C A 5 -0.347 9.197 17.182 1.00 0.00 P ATOM 131 OP1 C A 5 -0.635 10.416 17.970 1.00 0.00 O ATOM 132 OP2 C A 5 0.570 8.165 17.718 1.00 0.00 O ATOM 133 O5' C A 5 -1.743 8.500 16.799 1.00 0.00 O ATOM 134 C5' C A 5 -2.660 8.091 17.780 1.00 0.00 C ATOM 135 C4' C A 5 -3.838 7.310 17.171 1.00 0.00 C ATOM 136 O4' C A 5 -3.692 6.900 15.815 1.00 0.00 O ATOM 137 C3' C A 5 -4.033 6.011 17.940 1.00 0.00 C ATOM 138 O3' C A 5 -4.554 6.238 19.232 1.00 0.00 O ATOM 139 C2' C A 5 -4.924 5.237 16.982 1.00 0.00 C ATOM 140 O2' C A 5 -6.264 5.686 17.020 1.00 0.00 O ATOM 141 C1' C A 5 -4.254 5.597 15.649 1.00 0.00 C ATOM 142 N1 C A 5 -3.203 4.580 15.318 1.00 0.00 N ATOM 143 C2 C A 5 -3.605 3.387 14.692 1.00 0.00 C ATOM 144 O2 C A 5 -4.785 3.185 14.413 1.00 0.00 O ATOM 145 N3 C A 5 -2.652 2.447 14.400 1.00 0.00 N ATOM 146 C4 C A 5 -1.353 2.641 14.703 1.00 0.00 C ATOM 147 N4 C A 5 -0.465 1.688 14.398 1.00 0.00 N ATOM 148 C5 C A 5 -0.920 3.843 15.371 1.00 0.00 C ATOM 149 C6 C A 5 -1.875 4.761 15.666 1.00 0.00 C ATOM 0 H5' C A 5 -3.039 8.965 18.310 1.00 0.00 H new ATOM 0 H5'' C A 5 -2.152 7.467 18.515 1.00 0.00 H new ATOM 0 H4' C A 5 -4.665 8.018 17.228 1.00 0.00 H new ATOM 0 H3' C A 5 -3.126 5.457 18.181 1.00 0.00 H new ATOM 0 H2' C A 5 -4.999 4.171 17.194 1.00 0.00 H new ATOM 0 HO2' C A 5 -6.423 6.171 17.857 1.00 0.00 H new ATOM 0 H1' C A 5 -4.965 5.598 14.823 1.00 0.00 H new ATOM 0 H41 C A 5 0.522 1.820 14.621 1.00 0.00 H new ATOM 0 H42 C A 5 -0.775 0.829 13.943 1.00 0.00 H new ATOM 0 H5 C A 5 0.117 4.005 15.625 1.00 0.00 H new ATOM 0 H6 C A 5 -1.590 5.662 16.189 1.00 0.00 H new ATOM 161 P U A 6 -4.803 5.026 20.257 1.00 0.00 P ATOM 162 OP1 U A 6 -4.824 5.584 21.627 1.00 0.00 O ATOM 163 OP2 U A 6 -3.893 3.905 19.925 1.00 0.00 O ATOM 164 O5' U A 6 -6.299 4.591 19.871 1.00 0.00 O ATOM 165 C5' U A 6 -6.956 3.569 20.582 1.00 0.00 C ATOM 166 C4' U A 6 -8.471 3.710 20.450 1.00 0.00 C ATOM 167 O4' U A 6 -8.898 5.009 20.816 1.00 0.00 O ATOM 168 C3' U A 6 -9.037 3.417 19.050 1.00 0.00 C ATOM 169 O3' U A 6 -10.180 2.642 19.343 1.00 0.00 O ATOM 170 C2' U A 6 -9.401 4.802 18.514 1.00 0.00 C ATOM 171 O2' U A 6 -10.464 4.859 17.584 1.00 0.00 O ATOM 172 C1' U A 6 -9.765 5.512 19.814 1.00 0.00 C ATOM 173 N1 U A 6 -9.557 6.971 19.650 1.00 0.00 N ATOM 174 C2 U A 6 -10.673 7.818 19.601 1.00 0.00 C ATOM 175 O2 U A 6 -11.831 7.420 19.716 1.00 0.00 O ATOM 176 N3 U A 6 -10.400 9.173 19.404 1.00 0.00 N ATOM 177 C4 U A 6 -9.131 9.732 19.225 1.00 0.00 C ATOM 178 O4 U A 6 -9.004 10.944 19.074 1.00 0.00 O ATOM 179 C5 U A 6 -8.038 8.771 19.236 1.00 0.00 C ATOM 180 C6 U A 6 -8.279 7.455 19.447 1.00 0.00 C ATOM 0 H5' U A 6 -6.672 3.610 21.634 1.00 0.00 H new ATOM 0 H5'' U A 6 -6.642 2.596 20.204 1.00 0.00 H new ATOM 0 H4' U A 6 -8.858 2.949 21.128 1.00 0.00 H new ATOM 0 H3' U A 6 -8.399 2.904 18.330 1.00 0.00 H new ATOM 0 H2' U A 6 -8.590 5.233 17.927 1.00 0.00 H new ATOM 0 HO2' U A 6 -10.526 4.006 17.106 1.00 0.00 H new ATOM 0 H1' U A 6 -10.807 5.340 20.083 1.00 0.00 H new ATOM 0 H3 U A 6 -11.196 9.811 19.389 1.00 0.00 H new ATOM 0 H5 U A 6 -7.026 9.110 19.074 1.00 0.00 H new ATOM 0 H6 U A 6 -7.449 6.764 19.457 1.00 0.00 H new ATOM 191 P A A 7 -10.927 1.685 18.310 1.00 0.00 P ATOM 192 OP1 A A 7 -11.243 2.422 17.068 1.00 0.00 O ATOM 193 OP2 A A 7 -12.014 1.027 19.065 1.00 0.00 O ATOM 194 O5' A A 7 -9.864 0.553 17.921 1.00 0.00 O ATOM 195 C5' A A 7 -10.336 -0.526 17.148 1.00 0.00 C ATOM 196 C4' A A 7 -9.234 -1.418 16.602 1.00 0.00 C ATOM 197 O4' A A 7 -8.166 -0.683 16.033 1.00 0.00 O ATOM 198 C3' A A 7 -8.669 -2.317 17.703 1.00 0.00 C ATOM 199 O3' A A 7 -8.649 -3.625 17.197 1.00 0.00 O ATOM 200 C2' A A 7 -7.241 -1.832 17.876 1.00 0.00 C ATOM 201 O2' A A 7 -6.356 -2.881 18.228 1.00 0.00 O ATOM 202 C1' A A 7 -6.945 -1.227 16.502 1.00 0.00 C ATOM 203 N9 A A 7 -5.951 -0.155 16.681 1.00 0.00 N ATOM 204 C8 A A 7 -6.171 1.117 17.142 1.00 0.00 C ATOM 205 N7 A A 7 -5.092 1.756 17.483 1.00 0.00 N ATOM 206 C5 A A 7 -4.073 0.864 17.187 1.00 0.00 C ATOM 207 C6 A A 7 -2.662 0.923 17.321 1.00 0.00 C ATOM 208 N6 A A 7 -2.035 1.978 17.858 1.00 0.00 N ATOM 209 N1 A A 7 -1.925 -0.141 16.909 1.00 0.00 N ATOM 210 C2 A A 7 -2.557 -1.217 16.419 1.00 0.00 C ATOM 211 N3 A A 7 -3.874 -1.404 16.274 1.00 0.00 N ATOM 212 C4 A A 7 -4.588 -0.306 16.674 1.00 0.00 C ATOM 0 H5' A A 7 -10.921 -0.136 16.315 1.00 0.00 H new ATOM 0 H5'' A A 7 -11.011 -1.129 17.756 1.00 0.00 H new ATOM 0 H4' A A 7 -9.695 -2.018 15.818 1.00 0.00 H new ATOM 0 H3' A A 7 -9.234 -2.293 18.635 1.00 0.00 H new ATOM 0 H2' A A 7 -7.110 -1.122 18.692 1.00 0.00 H new ATOM 0 HO2' A A 7 -6.721 -3.736 17.917 1.00 0.00 H new ATOM 0 H1' A A 7 -6.555 -1.961 15.797 1.00 0.00 H new ATOM 0 H8 A A 7 -7.157 1.551 17.216 1.00 0.00 H new ATOM 0 H61 A A 7 -1.018 1.981 17.936 1.00 0.00 H new ATOM 0 H62 A A 7 -2.575 2.778 18.188 1.00 0.00 H new ATOM 0 H2 A A 7 -1.925 -2.034 16.102 1.00 0.00 H new ATOM 224 P U A 8 -9.738 -4.710 17.621 1.00 0.00 P ATOM 225 OP1 U A 8 -11.096 -4.239 17.272 1.00 0.00 O ATOM 226 OP2 U A 8 -9.422 -5.175 18.991 1.00 0.00 O ATOM 227 O5' U A 8 -9.259 -5.794 16.555 1.00 0.00 O ATOM 228 C5' U A 8 -8.139 -6.606 16.818 1.00 0.00 C ATOM 229 C4' U A 8 -7.211 -6.680 15.598 1.00 0.00 C ATOM 230 O4' U A 8 -5.978 -6.031 15.882 1.00 0.00 O ATOM 231 C3' U A 8 -6.862 -8.147 15.367 1.00 0.00 C ATOM 232 O3' U A 8 -6.324 -8.211 14.069 1.00 0.00 O ATOM 233 C2' U A 8 -5.804 -8.326 16.455 1.00 0.00 C ATOM 234 O2' U A 8 -5.002 -9.475 16.291 1.00 0.00 O ATOM 235 C1' U A 8 -5.024 -7.023 16.241 1.00 0.00 C ATOM 236 N1 U A 8 -4.152 -6.538 17.349 1.00 0.00 N ATOM 237 C2 U A 8 -3.161 -5.607 16.991 1.00 0.00 C ATOM 238 O2 U A 8 -2.989 -5.215 15.839 1.00 0.00 O ATOM 239 N3 U A 8 -2.363 -5.123 18.027 1.00 0.00 N ATOM 240 C4 U A 8 -2.487 -5.463 19.373 1.00 0.00 C ATOM 241 O4 U A 8 -1.736 -4.959 20.207 1.00 0.00 O ATOM 242 C5 U A 8 -3.544 -6.419 19.664 1.00 0.00 C ATOM 243 C6 U A 8 -4.329 -6.919 18.668 1.00 0.00 C ATOM 0 H5' U A 8 -8.469 -7.609 17.089 1.00 0.00 H new ATOM 0 H5'' U A 8 -7.591 -6.209 17.672 1.00 0.00 H new ATOM 0 H4' U A 8 -7.708 -6.218 14.745 1.00 0.00 H new ATOM 0 H3' U A 8 -7.653 -8.894 15.423 1.00 0.00 H new ATOM 0 H2' U A 8 -6.202 -8.484 17.457 1.00 0.00 H new ATOM 0 HO2' U A 8 -5.170 -9.868 15.409 1.00 0.00 H new ATOM 0 H1' U A 8 -4.291 -7.237 15.463 1.00 0.00 H new ATOM 0 H3 U A 8 -1.625 -4.464 17.779 1.00 0.00 H new ATOM 0 H5 U A 8 -3.709 -6.737 20.683 1.00 0.00 H new ATOM 0 H6 U A 8 -5.106 -7.628 18.913 1.00 0.00 H new ATOM 254 P G A 9 -6.429 -9.508 13.153 1.00 0.00 P ATOM 255 OP1 G A 9 -7.859 -9.831 12.943 1.00 0.00 O ATOM 256 OP2 G A 9 -5.504 -10.531 13.689 1.00 0.00 O ATOM 257 O5' G A 9 -5.778 -8.897 11.810 1.00 0.00 O ATOM 258 C5' G A 9 -6.324 -7.851 11.012 1.00 0.00 C ATOM 259 C4' G A 9 -6.862 -6.553 11.666 1.00 0.00 C ATOM 260 O4' G A 9 -5.960 -5.917 12.552 1.00 0.00 O ATOM 261 C3' G A 9 -7.030 -5.515 10.556 1.00 0.00 C ATOM 262 O3' G A 9 -8.172 -5.808 9.763 1.00 0.00 O ATOM 263 C2' G A 9 -7.053 -4.184 11.312 1.00 0.00 C ATOM 264 O2' G A 9 -8.364 -3.803 11.686 1.00 0.00 O ATOM 265 C1' G A 9 -6.209 -4.513 12.557 1.00 0.00 C ATOM 266 N9 G A 9 -4.919 -3.779 12.554 1.00 0.00 N ATOM 267 C8 G A 9 -3.651 -4.251 12.312 1.00 0.00 C ATOM 268 N7 G A 9 -2.714 -3.351 12.404 1.00 0.00 N ATOM 269 C5 G A 9 -3.400 -2.189 12.729 1.00 0.00 C ATOM 270 C6 G A 9 -2.910 -0.863 12.962 1.00 0.00 C ATOM 271 O6 G A 9 -1.748 -0.474 12.892 1.00 0.00 O ATOM 272 N1 G A 9 -3.924 0.044 13.296 1.00 0.00 N ATOM 273 C2 G A 9 -5.275 -0.288 13.359 1.00 0.00 C ATOM 274 N2 G A 9 -6.133 0.688 13.679 1.00 0.00 N ATOM 275 N3 G A 9 -5.736 -1.535 13.121 1.00 0.00 N ATOM 276 C4 G A 9 -4.756 -2.439 12.819 1.00 0.00 C ATOM 0 H5' G A 9 -7.142 -8.282 10.435 1.00 0.00 H new ATOM 0 H5'' G A 9 -5.553 -7.555 10.300 1.00 0.00 H new ATOM 0 H4' G A 9 -7.762 -6.852 12.203 1.00 0.00 H new ATOM 0 H3' G A 9 -6.233 -5.497 9.812 1.00 0.00 H new ATOM 0 H2' G A 9 -6.681 -3.349 10.718 1.00 0.00 H new ATOM 0 HO2' G A 9 -8.889 -3.606 10.882 1.00 0.00 H new ATOM 0 H1' G A 9 -6.753 -4.209 13.451 1.00 0.00 H new ATOM 0 H8 G A 9 -3.448 -5.283 12.066 1.00 0.00 H new ATOM 0 H1 G A 9 -3.657 1.006 13.506 1.00 0.00 H new ATOM 0 H21 G A 9 -7.132 0.490 13.737 1.00 0.00 H new ATOM 0 H22 G A 9 -5.788 1.630 13.865 1.00 0.00 H new ATOM 288 P U A 10 -8.464 -5.053 8.368 1.00 0.00 P ATOM 289 OP1 U A 10 -9.722 -5.582 7.798 1.00 0.00 O ATOM 290 OP2 U A 10 -7.224 -5.057 7.559 1.00 0.00 O ATOM 291 O5' U A 10 -8.743 -3.560 8.892 1.00 0.00 O ATOM 292 C5' U A 10 -8.756 -2.456 8.019 1.00 0.00 C ATOM 293 C4' U A 10 -8.882 -1.157 8.824 1.00 0.00 C ATOM 294 O4' U A 10 -8.069 -1.135 9.989 1.00 0.00 O ATOM 295 C3' U A 10 -8.422 0.022 7.970 1.00 0.00 C ATOM 296 O3' U A 10 -9.436 0.429 7.063 1.00 0.00 O ATOM 297 C2' U A 10 -8.085 1.043 9.048 1.00 0.00 C ATOM 298 O2' U A 10 -9.262 1.642 9.561 1.00 0.00 O ATOM 299 C1' U A 10 -7.444 0.136 10.112 1.00 0.00 C ATOM 300 N1 U A 10 -5.960 0.041 9.926 1.00 0.00 N ATOM 301 C2 U A 10 -5.184 1.117 10.381 1.00 0.00 C ATOM 302 O2 U A 10 -5.666 2.140 10.866 1.00 0.00 O ATOM 303 N3 U A 10 -3.804 0.975 10.263 1.00 0.00 N ATOM 304 C4 U A 10 -3.132 -0.115 9.715 1.00 0.00 C ATOM 305 O4 U A 10 -1.905 -0.132 9.672 1.00 0.00 O ATOM 306 C5 U A 10 -4.006 -1.167 9.225 1.00 0.00 C ATOM 307 C6 U A 10 -5.356 -1.063 9.339 1.00 0.00 C ATOM 0 H5' U A 10 -9.588 -2.543 7.320 1.00 0.00 H new ATOM 0 H5'' U A 10 -7.842 -2.439 7.426 1.00 0.00 H new ATOM 0 H4' U A 10 -9.931 -1.092 9.114 1.00 0.00 H new ATOM 0 H3' U A 10 -7.581 -0.174 7.304 1.00 0.00 H new ATOM 0 H2' U A 10 -7.459 1.868 8.707 1.00 0.00 H new ATOM 0 HO2' U A 10 -10.005 1.488 8.940 1.00 0.00 H new ATOM 0 H1' U A 10 -7.592 0.543 11.112 1.00 0.00 H new ATOM 0 H3 U A 10 -3.230 1.743 10.611 1.00 0.00 H new ATOM 0 H5 U A 10 -3.577 -2.044 8.764 1.00 0.00 H new ATOM 0 H6 U A 10 -5.977 -1.862 8.962 1.00 0.00 H new ATOM 318 P A A 11 -9.096 1.089 5.627 1.00 0.00 P ATOM 319 OP1 A A 11 -10.375 1.467 4.984 1.00 0.00 O ATOM 320 OP2 A A 11 -8.159 0.189 4.917 1.00 0.00 O ATOM 321 O5' A A 11 -8.298 2.439 6.016 1.00 0.00 O ATOM 322 C5' A A 11 -8.965 3.600 6.480 1.00 0.00 C ATOM 323 C4' A A 11 -7.952 4.682 6.871 1.00 0.00 C ATOM 324 O4' A A 11 -7.083 4.227 7.893 1.00 0.00 O ATOM 325 C3' A A 11 -7.040 5.123 5.724 1.00 0.00 C ATOM 326 O3' A A 11 -7.707 6.002 4.827 1.00 0.00 O ATOM 327 C2' A A 11 -5.915 5.787 6.517 1.00 0.00 C ATOM 328 O2' A A 11 -6.257 7.111 6.884 1.00 0.00 O ATOM 329 C1' A A 11 -5.840 4.897 7.767 1.00 0.00 C ATOM 330 N9 A A 11 -4.726 3.924 7.655 1.00 0.00 N ATOM 331 C8 A A 11 -4.722 2.613 7.235 1.00 0.00 C ATOM 332 N7 A A 11 -3.560 2.026 7.320 1.00 0.00 N ATOM 333 C5 A A 11 -2.723 3.019 7.816 1.00 0.00 C ATOM 334 C6 A A 11 -1.345 3.062 8.161 1.00 0.00 C ATOM 335 N6 A A 11 -0.533 1.998 8.115 1.00 0.00 N ATOM 336 N1 A A 11 -0.822 4.242 8.569 1.00 0.00 N ATOM 337 C2 A A 11 -1.605 5.321 8.653 1.00 0.00 C ATOM 338 N3 A A 11 -2.912 5.399 8.389 1.00 0.00 N ATOM 339 C4 A A 11 -3.420 4.197 7.972 1.00 0.00 C ATOM 0 H5' A A 11 -9.588 3.350 7.339 1.00 0.00 H new ATOM 0 H5'' A A 11 -9.630 3.979 5.704 1.00 0.00 H new ATOM 0 H4' A A 11 -8.573 5.518 7.192 1.00 0.00 H new ATOM 0 H3' A A 11 -6.698 4.328 5.061 1.00 0.00 H new ATOM 0 H2' A A 11 -4.981 5.866 5.960 1.00 0.00 H new ATOM 0 HO2' A A 11 -7.030 7.406 6.360 1.00 0.00 H new ATOM 0 H1' A A 11 -5.647 5.504 8.652 1.00 0.00 H new ATOM 0 H8 A A 11 -5.606 2.113 6.867 1.00 0.00 H new ATOM 0 H61 A A 11 0.448 2.094 8.376 1.00 0.00 H new ATOM 0 H62 A A 11 -0.896 1.092 7.819 1.00 0.00 H new ATOM 0 H2 A A 11 -1.126 6.235 8.971 1.00 0.00 H new ATOM 351 P C A 12 -7.147 6.330 3.341 1.00 0.00 P ATOM 352 OP1 C A 12 -8.066 7.310 2.719 1.00 0.00 O ATOM 353 OP2 C A 12 -6.886 5.042 2.660 1.00 0.00 O ATOM 354 O5' C A 12 -5.722 7.057 3.585 1.00 0.00 O ATOM 355 C5' C A 12 -5.601 8.436 3.898 1.00 0.00 C ATOM 356 C4' C A 12 -4.136 8.777 4.209 1.00 0.00 C ATOM 357 O4' C A 12 -3.626 7.931 5.225 1.00 0.00 O ATOM 358 C3' C A 12 -3.197 8.600 3.013 1.00 0.00 C ATOM 359 O3' C A 12 -3.261 9.709 2.124 1.00 0.00 O ATOM 360 C2' C A 12 -1.849 8.468 3.722 1.00 0.00 C ATOM 361 O2' C A 12 -1.287 9.736 4.005 1.00 0.00 O ATOM 362 C1' C A 12 -2.229 7.761 5.034 1.00 0.00 C ATOM 363 N1 C A 12 -1.833 6.319 4.991 1.00 0.00 N ATOM 364 C2 C A 12 -0.535 5.983 5.410 1.00 0.00 C ATOM 365 O2 C A 12 0.259 6.848 5.770 1.00 0.00 O ATOM 366 N3 C A 12 -0.171 4.664 5.411 1.00 0.00 N ATOM 367 C4 C A 12 -1.011 3.698 4.997 1.00 0.00 C ATOM 368 N4 C A 12 -0.603 2.425 5.064 1.00 0.00 N ATOM 369 C5 C A 12 -2.327 4.022 4.500 1.00 0.00 C ATOM 370 C6 C A 12 -2.682 5.335 4.511 1.00 0.00 C ATOM 0 H5' C A 12 -6.229 8.680 4.755 1.00 0.00 H new ATOM 0 H5'' C A 12 -5.954 9.040 3.062 1.00 0.00 H new ATOM 0 H4' C A 12 -4.158 9.825 4.508 1.00 0.00 H new ATOM 0 H3' C A 12 -3.430 7.755 2.365 1.00 0.00 H new ATOM 0 H2' C A 12 -1.107 7.938 3.125 1.00 0.00 H new ATOM 0 HO2' C A 12 -1.765 10.426 3.499 1.00 0.00 H new ATOM 0 H1' C A 12 -1.695 8.196 5.879 1.00 0.00 H new ATOM 0 H41 C A 12 -1.221 1.674 4.756 1.00 0.00 H new ATOM 0 H42 C A 12 0.326 2.206 5.423 1.00 0.00 H new ATOM 0 H5 C A 12 -2.998 3.258 4.137 1.00 0.00 H new ATOM 0 H6 C A 12 -3.654 5.619 4.135 1.00 0.00 H new ATOM 382 P C A 13 -2.672 9.657 0.615 1.00 0.00 P ATOM 383 OP1 C A 13 -2.805 11.012 0.033 1.00 0.00 O ATOM 384 OP2 C A 13 -3.297 8.506 -0.073 1.00 0.00 O ATOM 385 O5' C A 13 -1.096 9.330 0.787 1.00 0.00 O ATOM 386 C5' C A 13 -0.110 10.334 0.988 1.00 0.00 C ATOM 387 C4' C A 13 1.276 9.682 1.113 1.00 0.00 C ATOM 388 O4' C A 13 1.281 8.709 2.140 1.00 0.00 O ATOM 389 C3' C A 13 1.694 8.923 -0.149 1.00 0.00 C ATOM 390 O3' C A 13 2.178 9.796 -1.163 1.00 0.00 O ATOM 391 C2' C A 13 2.730 7.941 0.402 1.00 0.00 C ATOM 392 O2' C A 13 4.054 8.427 0.314 1.00 0.00 O ATOM 393 C1' C A 13 2.336 7.796 1.883 1.00 0.00 C ATOM 394 N1 C A 13 1.950 6.382 2.164 1.00 0.00 N ATOM 395 C2 C A 13 2.970 5.479 2.505 1.00 0.00 C ATOM 396 O2 C A 13 4.129 5.860 2.653 1.00 0.00 O ATOM 397 N3 C A 13 2.649 4.158 2.656 1.00 0.00 N ATOM 398 C4 C A 13 1.395 3.712 2.449 1.00 0.00 C ATOM 399 N4 C A 13 1.144 2.407 2.603 1.00 0.00 N ATOM 400 C5 C A 13 0.344 4.611 2.034 1.00 0.00 C ATOM 401 C6 C A 13 0.671 5.923 1.905 1.00 0.00 C ATOM 0 H5' C A 13 -0.337 10.905 1.889 1.00 0.00 H new ATOM 0 H5'' C A 13 -0.118 11.037 0.155 1.00 0.00 H new ATOM 0 H4' C A 13 1.958 10.510 1.309 1.00 0.00 H new ATOM 0 H3' C A 13 0.881 8.412 -0.665 1.00 0.00 H new ATOM 0 H2' C A 13 2.726 7.009 -0.162 1.00 0.00 H new ATOM 0 HO2' C A 13 4.555 7.894 -0.338 1.00 0.00 H new ATOM 0 H1' C A 13 3.170 8.030 2.545 1.00 0.00 H new ATOM 0 H41 C A 13 0.202 2.048 2.451 1.00 0.00 H new ATOM 0 H42 C A 13 1.895 1.772 2.872 1.00 0.00 H new ATOM 0 H5 C A 13 -0.657 4.256 1.835 1.00 0.00 H new ATOM 0 H6 C A 13 -0.087 6.626 1.592 1.00 0.00 H new ATOM 413 P A A 14 2.458 9.303 -2.684 1.00 0.00 P ATOM 414 OP1 A A 14 2.669 10.509 -3.517 1.00 0.00 O ATOM 415 OP2 A A 14 1.400 8.338 -3.059 1.00 0.00 O ATOM 416 O5' A A 14 3.855 8.492 -2.607 1.00 0.00 O ATOM 417 C5' A A 14 5.120 9.131 -2.678 1.00 0.00 C ATOM 418 C4' A A 14 6.242 8.089 -2.582 1.00 0.00 C ATOM 419 O4' A A 14 6.184 7.365 -1.366 1.00 0.00 O ATOM 420 C3' A A 14 6.200 7.038 -3.695 1.00 0.00 C ATOM 421 O3' A A 14 6.706 7.526 -4.924 1.00 0.00 O ATOM 422 C2' A A 14 7.043 5.928 -3.069 1.00 0.00 C ATOM 423 O2' A A 14 8.424 6.204 -3.229 1.00 0.00 O ATOM 424 C1' A A 14 6.656 6.042 -1.583 1.00 0.00 C ATOM 425 N9 A A 14 5.597 5.066 -1.212 1.00 0.00 N ATOM 426 C8 A A 14 4.235 5.155 -1.373 1.00 0.00 C ATOM 427 N7 A A 14 3.564 4.151 -0.879 1.00 0.00 N ATOM 428 C5 A A 14 4.550 3.304 -0.390 1.00 0.00 C ATOM 429 C6 A A 14 4.519 2.028 0.235 1.00 0.00 C ATOM 430 N6 A A 14 3.381 1.392 0.544 1.00 0.00 N ATOM 431 N1 A A 14 5.696 1.421 0.537 1.00 0.00 N ATOM 432 C2 A A 14 6.842 2.054 0.257 1.00 0.00 C ATOM 433 N3 A A 14 7.000 3.260 -0.301 1.00 0.00 N ATOM 434 C4 A A 14 5.800 3.843 -0.613 1.00 0.00 C ATOM 0 H5' A A 14 5.216 9.856 -1.870 1.00 0.00 H new ATOM 0 H5'' A A 14 5.205 9.684 -3.614 1.00 0.00 H new ATOM 0 H4' A A 14 7.154 8.680 -2.661 1.00 0.00 H new ATOM 0 H3' A A 14 5.200 6.713 -3.982 1.00 0.00 H new ATOM 0 H2' A A 14 6.874 4.944 -3.506 1.00 0.00 H new ATOM 0 HO2' A A 14 8.553 6.789 -4.005 1.00 0.00 H new ATOM 0 HO3' A A 14 6.660 6.819 -5.601 1.00 0.00 H new ATOM 0 H1' A A 14 7.526 5.822 -0.965 1.00 0.00 H new ATOM 0 H8 A A 14 3.759 5.988 -1.868 1.00 0.00 H new ATOM 0 H61 A A 14 3.414 0.477 0.993 1.00 0.00 H new ATOM 0 H62 A A 14 2.482 1.823 0.331 1.00 0.00 H new ATOM 0 H2 A A 14 7.749 1.527 0.513 1.00 0.00 H new TER 447 A A 14 END