HEADER RIBONUCLEIC ACID 20-FEB-01 1I4C TITLE THE SOLUTION STRUCTURE OF THE MINOR FAMILY OF THE MUTANT TITLE 2 STEM LOOP C 5'UUA3' TRILOOP OF BROME MOSAIC VIRUS (+) TITLE 3 STRAND RNA CAVEAT 1I4C INCORRECT CARBON CHIRAL CENTER(S) COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*GP*GP*UP*GP*CP*UP*UP*AP*GP*CP*AP*CP*C) COMPND 3 -3'); COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: THE MINOR STRUCTURAL FAMILY OF 5'UUA3' COMPND 7 MUTANT TRILOOP. SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS SEQUENCE IS A MUTANT TRILOOP OF WHICH SOURCE 4 WILD TYPE SEQUENCE IS NATURALLY OCCURED IN BMV (+) STRAND SOURCE 5 RNA KEYWDS NMR, RNA, STEM-LOOP, TRILOOP, REPLICATION, BMV, VIRUS EXPDTA NMR, MINIMIZED STRUCTURE AUTHOR I.TINOCO JR.,C.-H.KIM REVDAT 1 21-APR-01 1I4C 0 JRNL AUTH I.TINOCO JR.,C.-H.KIM JRNL TITL STRUCTURAL AND THERMODYNAMIC STUDIES ON MUTANT RNA JRNL TITL 2 MOTIFS THAT IMPAIR THE SPECIFICITY BETWEEN A VIRAL JRNL TITL 3 REPLICASE AND ITS PROMOTER JRNL REF J.MOL.BIOL. V. 307 827 2001 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.C.KAO REMARK 1 TITL RNA MOTIFS THAT DETERMINE SPECIFICITY BETWEEN A REMARK 1 TITL 2 VIRAL REPLICASE AND ITS PROMOTER REMARK 1 REF NAT.STRUCT.BIOL. V. 7 415 2000 REMARK 1 REFN ASTM NSBIEW US ISSN 1072-8368 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER, A. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1I4C COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-FEB-2001. REMARK 100 THE RCSB ID CODE IS RCSB012887. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. REMARK 106 REMARK 106 ALL HYDROGEN BONDS BETWEEN BASE PAIRS NOT MENTIONED IN REMARK 106 REMARKS 102 AND 103 FOLLOW THE CONVENTIONAL WATSON-CRICK REMARK 106 HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON REMARK 106 *CONECT* RECORDS IN THIS ENTRY. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283.00 REMARK 210 PH : 6.50 REMARK 210 IONIC STRENGTH : 5MM NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM 5'UUA3' TRILOOP, REMARK 210 UNLABELED, 5MM SODIUM REMARK 210 PHOSPHATE BUFFER PH 6.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE, AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 95, X-PLOR 3.1 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : NULL REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1ESH RELATED DB: PDB REMARK 900 THE SOLUTION STRUCTURE OF THE WILD TYPE STEM LOOP C 5'AUA3' REMARK 900 TRILOOP OF BROME MOSAIC VIRUS (+) RNA. REMARK 900 RELATED ID: 1I46 RELATED DB: PDB REMARK 900 THE SOLUTION STRUCTURE OF THE MUTANT STEM LOOP C 5'GUA3' REMARK 900 TRILOOP OF BROME MOSAIC VIRUS (+) RNA REMARK 900 RELATED ID: 1I4B RELATED DB: PDB REMARK 900 THE SOLUTION STRUCTURE OF THE MAJOR FAMILY OF THE MUTANT REMARK 900 STEM LOOP C 5'UUA3' TRILOOP OF BROME MOSAIC VIRUS (+) RNA SEQRES 1 A 13 G G U G C U U A G C A C C 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 ATOM 1 O5* G A 1 -7.699 -9.220 -1.077 1.00 1.77 O ATOM 2 C5* G A 1 -7.667 -10.378 -0.239 1.00 1.82 C ATOM 3 C4* G A 1 -6.263 -10.646 0.293 1.00 1.68 C ATOM 4 O4* G A 1 -5.391 -10.920 -0.799 1.00 1.66 O ATOM 5 C3* G A 1 -5.607 -9.467 0.986 1.00 1.48 C ATOM 6 O3* G A 1 -5.905 -9.577 2.380 1.00 1.49 O ATOM 7 C2* G A 1 -4.115 -9.740 0.828 1.00 1.39 C ATOM 8 O2* G A 1 -3.627 -10.498 1.938 1.00 1.43 O ATOM 9 C1* G A 1 -4.042 -10.571 -0.458 1.00 1.50 C ATOM 10 N9 G A 1 -3.455 -9.807 -1.574 1.00 1.40 N ATOM 11 C8 G A 1 -4.064 -9.351 -2.714 1.00 1.43 C ATOM 12 N7 G A 1 -3.264 -8.696 -3.509 1.00 1.32 N ATOM 13 C5 G A 1 -2.040 -8.720 -2.849 1.00 1.21 C ATOM 14 C6 G A 1 -0.787 -8.166 -3.230 1.00 1.09 C ATOM 15 O6 G A 1 -0.510 -7.534 -4.247 1.00 1.04 O ATOM 16 N1 G A 1 0.191 -8.416 -2.280 1.00 1.05 N ATOM 17 C2 G A 1 -0.005 -9.111 -1.108 1.00 1.12 C ATOM 18 N2 G A 1 1.049 -9.256 -0.306 1.00 1.11 N ATOM 19 N3 G A 1 -1.177 -9.634 -0.741 1.00 1.22 N ATOM 20 C4 G A 1 -2.146 -9.400 -1.660 1.00 1.26 C ATOM 21 1H5* G A 1 -8.343 -10.227 0.602 1.00 1.83 H ATOM 22 2H5* G A 1 -8.001 -11.242 -0.813 1.00 1.96 H ATOM 23 H4* G A 1 -6.292 -11.513 0.953 1.00 1.75 H ATOM 24 H3* G A 1 -5.914 -8.503 0.581 1.00 1.44 H ATOM 25 H2* G A 1 -3.561 -8.809 0.716 1.00 1.25 H ATOM 26 2HO* G A 1 -3.276 -9.874 2.578 1.00 1.42 H ATOM 27 H1* G A 1 -3.463 -11.481 -0.302 1.00 1.57 H ATOM 28 H8 G A 1 -5.118 -9.517 -2.932 1.00 1.55 H ATOM 29 H1 G A 1 1.116 -8.057 -2.469 1.00 0.99 H ATOM 30 1H2 G A 1 1.942 -8.865 -0.570 1.00 1.07 H ATOM 31 2H2 G A 1 0.956 -9.757 0.565 1.00 1.18 H ATOM 32 H5T G A 1 -6.933 -9.265 -1.655 1.00 1.86 H ATOM 33 P G A 2 -5.623 -8.342 3.375 1.00 1.35 P ATOM 34 O1P G A 2 -6.296 -8.623 4.663 1.00 1.44 O ATOM 35 O2P G A 2 -5.915 -7.086 2.649 1.00 1.32 O ATOM 36 O5* G A 2 -4.031 -8.431 3.609 1.00 1.20 O ATOM 37 C5* G A 2 -3.500 -9.159 4.719 1.00 1.25 C ATOM 38 C4* G A 2 -2.051 -8.776 5.006 1.00 1.16 C ATOM 39 O4* G A 2 -1.252 -9.040 3.846 1.00 1.11 O ATOM 40 C3* G A 2 -1.816 -7.302 5.279 1.00 1.05 C ATOM 41 O3* G A 2 -1.921 -7.102 6.691 1.00 1.11 O ATOM 42 C2* G A 2 -0.355 -7.125 4.909 1.00 0.99 C ATOM 43 O2* G A 2 0.494 -7.584 5.964 1.00 1.06 O ATOM 44 C1* G A 2 -0.236 -8.033 3.688 1.00 1.01 C ATOM 45 N9 G A 2 -0.479 -7.304 2.428 1.00 0.94 N ATOM 46 C8 G A 2 -1.676 -7.003 1.831 1.00 0.96 C ATOM 47 N7 G A 2 -1.553 -6.332 0.719 1.00 0.89 N ATOM 48 C5 G A 2 -0.180 -6.178 0.569 1.00 0.83 C ATOM 49 C6 G A 2 0.557 -5.528 -0.459 1.00 0.77 C ATOM 50 O6 G A 2 0.128 -4.950 -1.456 1.00 0.74 O ATOM 51 N1 G A 2 1.922 -5.599 -0.233 1.00 0.76 N ATOM 52 C2 G A 2 2.513 -6.217 0.846 1.00 0.80 C ATOM 53 N2 G A 2 3.844 -6.187 0.906 1.00 0.82 N ATOM 54 N3 G A 2 1.830 -6.831 1.818 1.00 0.85 N ATOM 55 C4 G A 2 0.491 -6.771 1.612 1.00 0.86 C ATOM 56 1H5* G A 2 -4.104 -8.950 5.603 1.00 1.31 H ATOM 57 2H5* G A 2 -3.549 -10.226 4.500 1.00 1.33 H ATOM 58 H4* G A 2 -1.683 -9.382 5.834 1.00 1.23 H ATOM 59 H3* G A 2 -2.487 -6.645 4.725 1.00 1.01 H ATOM 60 H2* G A 2 -0.139 -6.091 4.649 1.00 0.92 H ATOM 61 2HO* G A 2 1.052 -6.847 6.223 1.00 1.19 H ATOM 62 H1* G A 2 0.744 -8.509 3.648 1.00 1.03 H ATOM 63 H8 G A 2 -2.639 -7.294 2.248 1.00 1.03 H ATOM 64 H1 G A 2 2.525 -5.162 -0.916 1.00 0.74 H ATOM 65 1H2 G A 2 4.371 -5.693 0.198 1.00 0.81 H ATOM 66 2H2 G A 2 4.327 -6.657 1.658 1.00 0.86 H ATOM 67 P U A 3 -2.084 -5.617 7.292 1.00 1.13 P ATOM 68 O1P U A 3 -2.160 -5.719 8.766 1.00 1.27 O ATOM 69 O2P U A 3 -3.161 -4.931 6.543 1.00 1.09 O ATOM 70 O5* U A 3 -0.682 -4.923 6.905 1.00 1.04 O ATOM 71 C5* U A 3 0.359 -4.806 7.878 1.00 1.10 C ATOM 72 C4* U A 3 1.695 -4.422 7.240 1.00 1.03 C ATOM 73 O4* U A 3 1.783 -4.985 5.926 1.00 0.98 O ATOM 74 C3* U A 3 1.893 -2.940 6.993 1.00 0.93 C ATOM 75 O3* U A 3 2.457 -2.373 8.177 1.00 1.00 O ATOM 76 C2* U A 3 2.974 -2.939 5.927 1.00 0.87 C ATOM 77 O2* U A 3 4.256 -3.194 6.507 1.00 0.96 O ATOM 78 C1* U A 3 2.533 -4.114 5.056 1.00 0.88 C ATOM 79 N1 U A 3 1.652 -3.675 3.949 1.00 0.80 N ATOM 80 C2 U A 3 2.238 -3.378 2.728 1.00 0.75 C ATOM 81 O2 U A 3 3.447 -3.485 2.533 1.00 0.80 O ATOM 82 N3 U A 3 1.380 -2.951 1.733 1.00 0.70 N ATOM 83 C4 U A 3 0.011 -2.797 1.849 1.00 0.68 C ATOM 84 O4 U A 3 -0.647 -2.404 0.889 1.00 0.66 O ATOM 85 C5 U A 3 -0.524 -3.127 3.149 1.00 0.74 C ATOM 86 C6 U A 3 0.301 -3.548 4.139 1.00 0.80 C ATOM 87 1H5* U A 3 0.468 -5.762 8.393 1.00 1.17 H ATOM 88 2H5* U A 3 0.081 -4.043 8.605 1.00 1.16 H ATOM 89 H4* U A 3 2.509 -4.817 7.850 1.00 1.10 H ATOM 90 H3* U A 3 0.982 -2.425 6.688 1.00 0.88 H ATOM 91 H2* U A 3 2.972 -2.007 5.363 1.00 0.78 H ATOM 92 2HO* U A 3 4.370 -2.575 7.232 1.00 0.95 H ATOM 93 H1* U A 3 3.394 -4.656 4.659 1.00 0.93 H ATOM 94 H3 U A 3 1.792 -2.731 0.837 1.00 0.70 H ATOM 95 H5 U A 3 -1.594 -3.037 3.335 1.00 0.78 H ATOM 96 H6 U A 3 -0.122 -3.794 5.113 1.00 0.88 H ATOM 97 P G A 4 1.983 -0.920 8.684 1.00 1.00 P ATOM 98 O1P G A 4 2.643 -0.645 9.980 1.00 1.15 O ATOM 99 O2P G A 4 0.509 -0.850 8.577 1.00 1.01 O ATOM 100 O5* G A 4 2.618 0.063 7.577 1.00 0.87 O ATOM 101 C5* G A 4 3.989 0.457 7.663 1.00 0.93 C ATOM 102 C4* G A 4 4.437 1.232 6.428 1.00 0.82 C ATOM 103 O4* G A 4 4.198 0.452 5.256 1.00 0.71 O ATOM 104 C3* G A 4 3.675 2.513 6.155 1.00 0.72 C ATOM 105 O3* G A 4 4.334 3.564 6.866 1.00 0.86 O ATOM 106 C2* G A 4 3.934 2.742 4.674 1.00 0.59 C ATOM 107 O2* G A 4 5.195 3.387 4.481 1.00 0.69 O ATOM 108 C1* G A 4 3.972 1.312 4.124 1.00 0.60 C ATOM 109 N9 G A 4 2.704 0.930 3.474 1.00 0.53 N ATOM 110 C8 G A 4 1.643 0.238 4.000 1.00 0.56 C ATOM 111 N7 G A 4 0.662 0.063 3.158 1.00 0.53 N ATOM 112 C5 G A 4 1.103 0.684 1.994 1.00 0.47 C ATOM 113 C6 G A 4 0.460 0.819 0.732 1.00 0.47 C ATOM 114 O6 G A 4 -0.646 0.405 0.390 1.00 0.52 O ATOM 115 N1 G A 4 1.248 1.515 -0.171 1.00 0.49 N ATOM 116 C2 G A 4 2.500 2.020 0.099 1.00 0.49 C ATOM 117 N2 G A 4 3.117 2.668 -0.891 1.00 0.57 N ATOM 118 N3 G A 4 3.113 1.898 1.279 1.00 0.48 N ATOM 119 C4 G A 4 2.355 1.219 2.176 1.00 0.47 C ATOM 120 1H5* G A 4 4.608 -0.434 7.766 1.00 1.00 H ATOM 121 2H5* G A 4 4.123 1.085 8.544 1.00 1.05 H ATOM 122 H4* G A 4 5.506 1.433 6.506 1.00 0.91 H ATOM 123 H3* G A 4 2.616 2.450 6.406 1.00 0.71 H ATOM 124 H2* G A 4 3.125 3.314 4.219 1.00 0.47 H ATOM 125 2HO* G A 4 5.646 3.392 5.329 1.00 0.94 H ATOM 126 H1* G A 4 4.790 1.192 3.414 1.00 0.64 H ATOM 127 H8 G A 4 1.620 -0.128 5.026 1.00 0.65 H ATOM 128 H1 G A 4 0.870 1.658 -1.095 1.00 0.55 H ATOM 129 1H2 G A 4 2.634 2.839 -1.762 1.00 0.62 H ATOM 130 2H2 G A 4 4.066 2.990 -0.768 1.00 0.61 H ATOM 131 P C A 5 3.487 4.787 7.482 1.00 0.88 P ATOM 132 O1P C A 5 4.387 5.586 8.344 1.00 1.08 O ATOM 133 O2P C A 5 2.226 4.245 8.034 1.00 1.03 O ATOM 134 O5* C A 5 3.128 5.664 6.179 1.00 0.60 O ATOM 135 C5* C A 5 4.153 6.083 5.273 1.00 0.44 C ATOM 136 C4* C A 5 3.636 6.145 3.838 1.00 0.16 C ATOM 137 O4* C A 5 2.887 4.970 3.571 1.00 0.22 O ATOM 138 C3* C A 5 2.673 7.295 3.552 1.00 0.25 C ATOM 139 O3* C A 5 3.376 8.207 2.704 1.00 0.56 O ATOM 140 C2* C A 5 1.538 6.696 2.709 1.00 0.22 C ATOM 141 O2* C A 5 1.490 7.334 1.434 1.00 0.47 O ATOM 142 C1* C A 5 1.929 5.226 2.550 1.00 0.19 C ATOM 143 N1 C A 5 0.788 4.302 2.756 1.00 0.19 N ATOM 144 C2 C A 5 0.068 3.890 1.642 1.00 0.32 C ATOM 145 O2 C A 5 0.369 4.305 0.525 1.00 0.48 O ATOM 146 N3 C A 5 -0.967 3.024 1.817 1.00 0.37 N ATOM 147 C4 C A 5 -1.288 2.578 3.037 1.00 0.33 C ATOM 148 N4 C A 5 -2.314 1.731 3.140 1.00 0.42 N ATOM 149 C5 C A 5 -0.555 2.998 4.190 1.00 0.34 C ATOM 150 C6 C A 5 0.468 3.854 4.006 1.00 0.27 C ATOM 151 1H5* C A 5 4.983 5.379 5.323 1.00 0.56 H ATOM 152 2H5* C A 5 4.505 7.072 5.567 1.00 0.55 H ATOM 153 H4* C A 5 4.488 6.183 3.159 1.00 0.35 H ATOM 154 H3* C A 5 2.315 7.791 4.456 1.00 0.51 H ATOM 155 H2* C A 5 0.584 6.788 3.223 1.00 0.40 H ATOM 156 2HO* C A 5 0.615 7.719 1.340 1.00 0.88 H ATOM 157 H1* C A 5 2.381 5.047 1.573 1.00 0.27 H ATOM 158 1H4 C A 5 -2.771 1.389 2.306 1.00 0.48 H ATOM 159 2H4 C A 5 -2.633 1.433 4.050 1.00 0.48 H ATOM 160 H5 C A 5 -0.809 2.643 5.189 1.00 0.47 H ATOM 161 H6 C A 5 1.048 4.193 4.864 1.00 0.37 H ATOM 162 P U A 6 2.814 9.694 2.451 1.00 0.82 P ATOM 163 O1P U A 6 3.884 10.658 2.793 1.00 1.33 O ATOM 164 O2P U A 6 1.487 9.804 3.097 1.00 1.13 O ATOM 165 O5* U A 6 2.601 9.719 0.854 1.00 0.72 O ATOM 166 C5* U A 6 1.306 9.975 0.302 1.00 0.61 C ATOM 167 C4* U A 6 1.129 9.296 -1.072 1.00 0.50 C ATOM 168 O4* U A 6 2.399 8.785 -1.506 1.00 0.44 O ATOM 169 C3* U A 6 0.180 8.093 -1.106 1.00 0.69 C ATOM 170 O3* U A 6 -0.455 8.115 -2.382 1.00 1.01 O ATOM 171 C2* U A 6 1.101 6.885 -1.098 1.00 0.73 C ATOM 172 O2* U A 6 0.494 5.785 -1.779 1.00 1.15 O ATOM 173 C1* U A 6 2.291 7.409 -1.882 1.00 0.64 C ATOM 174 N1 U A 6 3.555 6.713 -1.528 1.00 0.90 N ATOM 175 C2 U A 6 4.193 5.970 -2.513 1.00 1.30 C ATOM 176 O2 U A 6 3.744 5.864 -3.652 1.00 1.37 O ATOM 177 N3 U A 6 5.368 5.348 -2.140 1.00 1.67 N ATOM 178 C4 U A 6 5.955 5.399 -0.891 1.00 1.73 C ATOM 179 O4 U A 6 7.008 4.801 -0.682 1.00 2.14 O ATOM 180 C5 U A 6 5.234 6.189 0.083 1.00 1.31 C ATOM 181 C6 U A 6 4.076 6.808 -0.262 1.00 0.89 C ATOM 182 1H5* U A 6 1.182 11.055 0.192 1.00 1.13 H ATOM 183 2H5* U A 6 0.551 9.606 0.996 1.00 1.10 H ATOM 184 H4* U A 6 0.795 10.041 -1.799 1.00 0.73 H ATOM 185 H3* U A 6 -0.549 8.083 -0.297 1.00 0.79 H ATOM 186 H2* U A 6 1.386 6.615 -0.082 1.00 0.69 H ATOM 187 2HO* U A 6 -0.096 6.150 -2.443 1.00 1.52 H ATOM 188 H1* U A 6 2.105 7.346 -2.957 1.00 0.86 H ATOM 189 H3 U A 6 5.841 4.803 -2.846 1.00 1.97 H ATOM 190 H5 U A 6 5.623 6.288 1.096 1.00 1.37 H ATOM 191 H6 U A 6 3.538 7.389 0.492 1.00 0.60 H ATOM 192 P U A 7 -1.769 9.009 -2.626 1.00 1.66 P ATOM 193 O1P U A 7 -1.638 9.680 -3.939 1.00 2.18 O ATOM 194 O2P U A 7 -2.020 9.810 -1.407 1.00 2.35 O ATOM 195 O5* U A 7 -2.925 7.891 -2.746 1.00 1.57 O ATOM 196 C5* U A 7 -4.067 7.900 -1.885 1.00 0.57 C ATOM 197 C4* U A 7 -5.341 8.244 -2.673 1.00 0.41 C ATOM 198 O4* U A 7 -4.955 8.868 -3.907 1.00 0.37 O ATOM 199 C3* U A 7 -6.195 7.053 -3.098 1.00 0.47 C ATOM 200 O3* U A 7 -7.524 7.534 -3.323 1.00 0.56 O ATOM 201 C2* U A 7 -5.638 6.669 -4.456 1.00 0.55 C ATOM 202 O2* U A 7 -6.650 6.049 -5.254 1.00 0.72 O ATOM 203 C1* U A 7 -5.262 8.031 -5.037 1.00 0.45 C ATOM 204 N1 U A 7 -4.050 7.951 -5.901 1.00 0.54 N ATOM 205 C2 U A 7 -4.158 8.316 -7.236 1.00 0.66 C ATOM 206 O2 U A 7 -5.217 8.692 -7.734 1.00 0.70 O ATOM 207 N3 U A 7 -2.997 8.229 -7.983 1.00 0.81 N ATOM 208 C4 U A 7 -1.760 7.818 -7.522 1.00 0.85 C ATOM 209 O4 U A 7 -0.797 7.785 -8.286 1.00 1.01 O ATOM 210 C5 U A 7 -1.730 7.456 -6.124 1.00 0.74 C ATOM 211 C6 U A 7 -2.855 7.533 -5.378 1.00 0.61 C ATOM 212 1H5* U A 7 -3.916 8.641 -1.095 1.00 0.79 H ATOM 213 2H5* U A 7 -4.175 6.916 -1.429 1.00 0.78 H ATOM 214 H4* U A 7 -5.938 8.946 -2.090 1.00 0.50 H ATOM 215 H3* U A 7 -6.181 6.234 -2.380 1.00 0.57 H ATOM 216 H2* U A 7 -4.767 6.024 -4.355 1.00 0.65 H ATOM 217 2HO* U A 7 -7.031 6.730 -5.813 1.00 1.03 H ATOM 218 H1* U A 7 -6.100 8.465 -5.590 1.00 0.55 H ATOM 219 H3 U A 7 -3.059 8.488 -8.957 1.00 0.94 H ATOM 220 H5 U A 7 -0.798 7.122 -5.664 1.00 0.82 H ATOM 221 H6 U A 7 -2.809 7.248 -4.328 1.00 0.62 H ATOM 222 P A A 8 -8.660 7.369 -2.194 1.00 0.52 P ATOM 223 O1P A A 8 -9.592 8.513 -2.310 1.00 0.63 O ATOM 224 O2P A A 8 -7.991 7.094 -0.903 1.00 0.59 O ATOM 225 O5* A A 8 -9.445 6.034 -2.652 1.00 0.62 O ATOM 226 C5* A A 8 -8.867 5.120 -3.589 1.00 0.64 C ATOM 227 C4* A A 8 -7.811 4.233 -2.929 1.00 0.49 C ATOM 228 O4* A A 8 -7.232 4.939 -1.850 1.00 0.50 O ATOM 229 C3* A A 8 -8.340 2.962 -2.277 1.00 0.44 C ATOM 230 O3* A A 8 -8.084 1.892 -3.194 1.00 0.68 O ATOM 231 C2* A A 8 -7.428 2.731 -1.057 1.00 0.48 C ATOM 232 O2* A A 8 -6.581 1.602 -1.283 1.00 0.71 O ATOM 233 C1* A A 8 -6.586 4.017 -0.986 1.00 0.45 C ATOM 234 N9 A A 8 -6.511 4.626 0.361 1.00 0.39 N ATOM 235 C8 A A 8 -7.470 4.704 1.348 1.00 0.45 C ATOM 236 N7 A A 8 -7.074 5.349 2.409 1.00 0.47 N ATOM 237 C5 A A 8 -5.772 5.727 2.105 1.00 0.40 C ATOM 238 C6 A A 8 -4.802 6.446 2.820 1.00 0.45 C ATOM 239 N6 A A 8 -5.004 6.940 4.041 1.00 0.55 N ATOM 240 N1 A A 8 -3.612 6.647 2.230 1.00 0.48 N ATOM 241 C2 A A 8 -3.406 6.166 1.010 1.00 0.47 C ATOM 242 N3 A A 8 -4.233 5.477 0.238 1.00 0.43 N ATOM 243 C4 A A 8 -5.418 5.293 0.862 1.00 0.37 C ATOM 244 1H5* A A 8 -8.406 5.689 -4.399 1.00 1.15 H ATOM 245 2H5* A A 8 -9.654 4.489 -4.001 1.00 1.30 H ATOM 246 H4* A A 8 -7.033 3.994 -3.657 1.00 0.67 H ATOM 247 H3* A A 8 -9.396 3.022 -2.017 1.00 0.53 H ATOM 248 H2* A A 8 -8.018 2.592 -0.157 1.00 0.53 H ATOM 249 2HO* A A 8 -6.436 1.539 -2.229 1.00 0.72 H ATOM 250 H1* A A 8 -5.576 3.835 -1.351 1.00 0.64 H ATOM 251 H8 A A 8 -8.473 4.293 1.247 1.00 0.53 H ATOM 252 1H6 A A 8 -4.267 7.450 4.507 1.00 0.61 H ATOM 253 2H6 A A 8 -5.894 6.806 4.498 1.00 0.60 H ATOM 254 H2 A A 8 -2.424 6.374 0.582 1.00 0.57 H ATOM 255 P G A 9 -8.924 1.764 -4.564 1.00 0.69 P ATOM 256 O1P G A 9 -10.220 2.462 -4.381 1.00 0.81 O ATOM 257 O2P G A 9 -8.905 0.346 -4.987 1.00 0.88 O ATOM 258 O5* G A 9 -8.036 2.614 -5.609 1.00 0.65 O ATOM 259 C5* G A 9 -7.265 1.965 -6.630 1.00 0.50 C ATOM 260 C4* G A 9 -5.858 2.548 -6.712 1.00 0.45 C ATOM 261 O4* G A 9 -5.380 2.763 -5.381 1.00 0.40 O ATOM 262 C3* G A 9 -4.821 1.649 -7.382 1.00 0.46 C ATOM 263 O3* G A 9 -3.873 2.510 -8.018 1.00 0.50 O ATOM 264 C2* G A 9 -4.098 0.976 -6.226 1.00 0.41 C ATOM 265 O2* G A 9 -2.740 0.705 -6.579 1.00 0.45 O ATOM 266 C1* G A 9 -4.165 2.052 -5.144 1.00 0.38 C ATOM 267 N9 G A 9 -4.209 1.505 -3.768 1.00 0.36 N ATOM 268 C8 G A 9 -4.885 0.407 -3.282 1.00 0.48 C ATOM 269 N7 G A 9 -4.725 0.219 -2.003 1.00 0.46 N ATOM 270 C5 G A 9 -3.892 1.259 -1.611 1.00 0.34 C ATOM 271 C6 G A 9 -3.373 1.575 -0.326 1.00 0.35 C ATOM 272 O6 G A 9 -3.554 0.983 0.735 1.00 0.37 O ATOM 273 N1 G A 9 -2.574 2.706 -0.363 1.00 0.46 N ATOM 274 C2 G A 9 -2.304 3.446 -1.492 1.00 0.53 C ATOM 275 N2 G A 9 -1.520 4.514 -1.346 1.00 0.74 N ATOM 276 N3 G A 9 -2.785 3.157 -2.702 1.00 0.44 N ATOM 277 C4 G A 9 -3.569 2.053 -2.684 1.00 0.33 C ATOM 278 1H5* G A 9 -7.762 2.098 -7.591 1.00 0.90 H ATOM 279 2H5* G A 9 -7.196 0.899 -6.410 1.00 0.92 H ATOM 280 H4* G A 9 -5.904 3.509 -7.223 1.00 0.50 H ATOM 281 H3* G A 9 -5.257 0.941 -8.086 1.00 0.50 H ATOM 282 H2* G A 9 -4.612 0.070 -5.924 1.00 0.42 H ATOM 283 2HO* G A 9 -2.753 0.197 -7.393 1.00 0.59 H ATOM 284 H1* G A 9 -3.324 2.745 -5.230 1.00 0.38 H ATOM 285 H8 G A 9 -5.515 -0.234 -3.897 1.00 0.62 H ATOM 286 H1 G A 9 -2.162 3.005 0.508 1.00 0.56 H ATOM 287 1H2 G A 9 -1.211 4.793 -0.427 1.00 0.82 H ATOM 288 2H2 G A 9 -1.238 5.048 -2.156 1.00 0.83 H ATOM 289 P C A 10 -2.855 1.934 -9.124 1.00 0.58 P ATOM 290 O1P C A 10 -2.766 0.466 -8.956 1.00 0.58 O ATOM 291 O2P C A 10 -3.228 2.505 -10.437 1.00 0.66 O ATOM 292 O5* C A 10 -1.449 2.579 -8.675 1.00 0.59 O ATOM 293 C5* C A 10 -1.255 3.994 -8.723 1.00 0.65 C ATOM 294 C4* C A 10 -0.099 4.436 -7.829 1.00 0.67 C ATOM 295 O4* C A 10 -0.558 4.536 -6.478 1.00 0.57 O ATOM 296 C3* C A 10 1.057 3.459 -7.742 1.00 0.72 C ATOM 297 O3* C A 10 1.984 3.801 -8.775 1.00 0.87 O ATOM 298 C2* C A 10 1.705 3.825 -6.417 1.00 0.72 C ATOM 299 O2* C A 10 2.565 4.958 -6.573 1.00 0.86 O ATOM 300 C1* C A 10 0.492 4.187 -5.558 1.00 0.59 C ATOM 301 N1 C A 10 0.036 3.043 -4.733 1.00 0.50 N ATOM 302 C2 C A 10 0.456 2.978 -3.409 1.00 0.52 C ATOM 303 O2 C A 10 1.187 3.853 -2.949 1.00 0.60 O ATOM 304 N3 C A 10 0.050 1.929 -2.645 1.00 0.49 N ATOM 305 C4 C A 10 -0.734 0.974 -3.157 1.00 0.45 C ATOM 306 N4 C A 10 -1.114 -0.017 -2.353 1.00 0.49 N ATOM 307 C5 C A 10 -1.165 1.028 -4.517 1.00 0.44 C ATOM 308 C6 C A 10 -0.765 2.074 -5.265 1.00 0.46 C ATOM 309 1H5* C A 10 -2.168 4.489 -8.393 1.00 0.62 H ATOM 310 2H5* C A 10 -1.043 4.289 -9.751 1.00 0.74 H ATOM 311 H4* C A 10 0.250 5.415 -8.158 1.00 0.75 H ATOM 312 H3* C A 10 0.748 2.416 -7.801 1.00 0.68 H ATOM 313 H2* C A 10 2.243 2.976 -5.997 1.00 0.73 H ATOM 314 2HO* C A 10 2.305 5.404 -7.382 1.00 1.23 H ATOM 315 H1* C A 10 0.709 5.046 -4.920 1.00 0.62 H ATOM 316 1H4 C A 10 -0.862 0.002 -1.373 1.00 0.52 H ATOM 317 2H4 C A 10 -1.654 -0.787 -2.721 1.00 0.51 H ATOM 318 H5 C A 10 -1.774 0.238 -4.953 1.00 0.46 H ATOM 319 H6 C A 10 -1.102 2.157 -6.300 1.00 0.49 H ATOM 320 P A A 11 3.135 2.762 -9.212 1.00 1.01 P ATOM 321 O1P A A 11 4.220 3.524 -9.870 1.00 1.21 O ATOM 322 O2P A A 11 2.494 1.631 -9.919 1.00 1.00 O ATOM 323 O5* A A 11 3.682 2.227 -7.794 1.00 0.98 O ATOM 324 C5* A A 11 4.745 2.912 -7.126 1.00 1.06 C ATOM 325 C4* A A 11 5.420 2.030 -6.079 1.00 1.00 C ATOM 326 O4* A A 11 4.659 2.051 -4.870 1.00 0.91 O ATOM 327 C3* A A 11 5.495 0.556 -6.424 1.00 0.95 C ATOM 328 O3* A A 11 6.725 0.345 -7.124 1.00 1.06 O ATOM 329 C2* A A 11 5.641 -0.107 -5.062 1.00 0.89 C ATOM 330 O2* A A 11 7.015 -0.158 -4.670 1.00 0.98 O ATOM 331 C1* A A 11 4.852 0.827 -4.142 1.00 0.84 C ATOM 332 N9 A A 11 3.547 0.248 -3.778 1.00 0.72 N ATOM 333 C8 A A 11 2.444 0.044 -4.568 1.00 0.68 C ATOM 334 N7 A A 11 1.474 -0.583 -3.959 1.00 0.61 N ATOM 335 C5 A A 11 1.972 -0.803 -2.679 1.00 0.60 C ATOM 336 C6 A A 11 1.434 -1.425 -1.540 1.00 0.59 C ATOM 337 N6 A A 11 0.230 -1.994 -1.510 1.00 0.59 N ATOM 338 N1 A A 11 2.193 -1.468 -0.434 1.00 0.63 N ATOM 339 C2 A A 11 3.406 -0.930 -0.462 1.00 0.68 C ATOM 340 N3 A A 11 4.024 -0.324 -1.463 1.00 0.71 N ATOM 341 C4 A A 11 3.233 -0.297 -2.557 1.00 0.67 C ATOM 342 1H5* A A 11 4.344 3.799 -6.637 1.00 1.09 H ATOM 343 2H5* A A 11 5.487 3.218 -7.864 1.00 1.16 H ATOM 344 H4* A A 11 6.415 2.425 -5.874 1.00 1.09 H ATOM 345 H3* A A 11 4.637 0.198 -6.991 1.00 0.91 H ATOM 346 H2* A A 11 5.194 -1.101 -5.070 1.00 0.85 H ATOM 347 2HO* A A 11 7.144 -0.976 -4.185 1.00 0.97 H ATOM 348 H1* A A 11 5.415 1.039 -3.233 1.00 0.88 H ATOM 349 H8 A A 11 2.385 0.372 -5.605 1.00 0.73 H ATOM 350 1H6 A A 11 -0.071 -2.494 -0.687 1.00 0.62 H ATOM 351 2H6 A A 11 -0.380 -1.928 -2.312 1.00 0.59 H ATOM 352 H2 A A 11 3.971 -0.996 0.468 1.00 0.73 H ATOM 353 P C A 12 7.080 -1.103 -7.735 1.00 1.09 P ATOM 354 O1P C A 12 8.375 -1.001 -8.445 1.00 1.23 O ATOM 355 O2P C A 12 5.886 -1.612 -8.447 1.00 1.05 O ATOM 356 O5* C A 12 7.300 -2.000 -6.414 1.00 1.03 O ATOM 357 C5* C A 12 8.604 -2.141 -5.846 1.00 1.09 C ATOM 358 C4* C A 12 8.560 -2.845 -4.490 1.00 1.04 C ATOM 359 O4* C A 12 7.409 -2.415 -3.763 1.00 0.92 O ATOM 360 C3* C A 12 8.393 -4.349 -4.551 1.00 1.05 C ATOM 361 O3* C A 12 9.702 -4.919 -4.625 1.00 1.17 O ATOM 362 C2* C A 12 7.836 -4.678 -3.175 1.00 0.98 C ATOM 363 O2* C A 12 8.894 -4.777 -2.219 1.00 1.05 O ATOM 364 C1* C A 12 6.957 -3.458 -2.878 1.00 0.88 C ATOM 365 N1 C A 12 5.524 -3.724 -3.156 1.00 0.80 N ATOM 366 C2 C A 12 4.691 -4.038 -2.085 1.00 0.76 C ATOM 367 O2 C A 12 5.146 -4.094 -0.944 1.00 0.79 O ATOM 368 N3 C A 12 3.374 -4.282 -2.330 1.00 0.72 N ATOM 369 C4 C A 12 2.889 -4.222 -3.577 1.00 0.72 C ATOM 370 N4 C A 12 1.590 -4.467 -3.753 1.00 0.71 N ATOM 371 C5 C A 12 3.738 -3.903 -4.682 1.00 0.75 C ATOM 372 C6 C A 12 5.038 -3.662 -4.428 1.00 0.79 C ATOM 373 1H5* C A 12 9.043 -1.151 -5.719 1.00 1.12 H ATOM 374 2H5* C A 12 9.227 -2.721 -6.527 1.00 1.19 H ATOM 375 H4* C A 12 9.456 -2.583 -3.925 1.00 1.10 H ATOM 376 H3* C A 12 7.755 -4.683 -5.370 1.00 1.04 H ATOM 377 H2* C A 12 7.242 -5.590 -3.199 1.00 0.99 H ATOM 378 2HO* C A 12 9.653 -5.148 -2.673 1.00 1.28 H ATOM 379 H1* C A 12 7.086 -3.128 -1.845 1.00 0.87 H ATOM 380 1H4 C A 12 1.004 -4.678 -2.958 1.00 0.71 H ATOM 381 2H4 C A 12 1.192 -4.441 -4.681 1.00 0.72 H ATOM 382 H5 C A 12 3.354 -3.854 -5.701 1.00 0.77 H ATOM 383 H6 C A 12 5.712 -3.418 -5.249 1.00 0.84 H ATOM 384 P C A 13 9.924 -6.368 -5.291 1.00 1.25 P ATOM 385 O1P C A 13 11.343 -6.749 -5.106 1.00 1.39 O ATOM 386 O2P C A 13 9.336 -6.349 -6.649 1.00 1.21 O ATOM 387 O5* C A 13 9.020 -7.324 -4.363 1.00 1.24 O ATOM 388 C5* C A 13 9.553 -7.876 -3.156 1.00 1.28 C ATOM 389 C4* C A 13 8.445 -8.335 -2.211 1.00 1.24 C ATOM 390 O4* C A 13 7.362 -7.418 -2.272 1.00 1.10 O ATOM 391 C3* C A 13 7.800 -9.660 -2.573 1.00 1.31 C ATOM 392 O3* C A 13 8.578 -10.751 -2.076 1.00 1.45 O ATOM 393 C2* C A 13 6.464 -9.570 -1.833 1.00 1.24 C ATOM 394 O2* C A 13 6.604 -10.057 -0.496 1.00 1.30 O ATOM 395 C1* C A 13 6.165 -8.063 -1.823 1.00 1.09 C ATOM 396 N1 C A 13 5.062 -7.705 -2.744 1.00 1.02 N ATOM 397 C2 C A 13 3.766 -7.726 -2.246 1.00 0.98 C ATOM 398 O2 C A 13 3.561 -8.029 -1.073 1.00 0.99 O ATOM 399 N3 C A 13 2.739 -7.404 -3.080 1.00 0.95 N ATOM 400 C4 C A 13 2.974 -7.073 -4.357 1.00 0.94 C ATOM 401 N4 C A 13 1.928 -6.767 -5.124 1.00 0.93 N ATOM 402 C5 C A 13 4.306 -7.050 -4.877 1.00 0.98 C ATOM 403 C6 C A 13 5.313 -7.371 -4.043 1.00 1.02 C ATOM 404 1H5* C A 13 10.157 -7.119 -2.656 1.00 1.25 H ATOM 405 2H5* C A 13 10.185 -8.729 -3.404 1.00 1.40 H ATOM 406 H4* C A 13 8.832 -8.363 -1.192 1.00 1.27 H ATOM 407 H3* C A 13 7.647 -9.741 -3.649 1.00 1.31 H ATOM 408 H2* C A 13 5.687 -10.115 -2.369 1.00 1.27 H ATOM 409 2HO* C A 13 7.167 -9.439 -0.024 1.00 1.32 H ATOM 410 H1* C A 13 5.932 -7.719 -0.813 1.00 1.05 H ATOM 411 1H4 C A 13 0.996 -6.778 -4.735 1.00 0.94 H ATOM 412 2H4 C A 13 2.067 -6.523 -6.094 1.00 0.94 H ATOM 413 H5 C A 13 4.509 -6.781 -5.913 1.00 0.99 H ATOM 414 H6 C A 13 6.339 -7.367 -4.410 1.00 1.08 H ATOM 415 H3T C A 13 8.376 -10.844 -1.142 1.00 1.59 H TER 416 C A 13 MASTER 74 0 0 0 0 0 0 6 415 1 0 1 END