HEADER DEOXYRIBONUCLEIC ACID 24-SEP-93 140D 140D 2 COMPND DNA (5'-D(AGCTTGCCTTGAG)(CTCAAGGCAAGCT)) (A HIGHLY 140D 3 COMPND 2 CONSERVED SEQUENCE FROM HIV-1 LONG TERMINAL REPEAT REGION) 140D 4 COMPND 3 STARTING MODEL: A-DNA (NMR, 1 STRUCTURE) 140D 5 SOURCE SYNTHETIC 140D 6 EXPDTA NMR 140D 7 REVDAT 2 15-JAN-95 140DA 1 SEQRES 140DA 1 REVDAT 1 30-APR-94 140D 0 140D 9 JRNL AUTH A.MUJEEB,S.M.KERWIN,G.L.KENYON,T.L.JAMES 140D 10 JRNL TITL SOLUTION STRUCTURE OF A CONSERVED DNA SEQUENCE FROM 140D 11 JRNL TITL 2 THE HIV-1 GENOME: RESTRAINED MOLECULAR DYNAMICS 140D 12 JRNL TITL 3 SIMULATION WITH DISTANCE AND TORSION ANGLE 140D 13 JRNL TITL 4 RESTRAINTS DERIVED FROM TWO-DIMENSIONAL NMR SPECTRA 140D 14 JRNL REF BIOCHEMISTRY V. 32 13419 1993 140D 15 JRNL REFN ASTM BICHAW US ISSN 0006-2960 033 140D 16 REMARK 1 140D 17 REMARK 2 140D 18 REMARK 2 RESOLUTION. NOT APPLICABLE. SEE REMARK 4. 140D 19 REMARK 3 140D 20 REMARK 3 REFINEMENT. 140D 21 REMARK 3 PROGRAM CORMA 140D 22 REMARK 3 AUTHORS KEEPERS,JAMES 140D 23 REMARK 3 140D 24 REMARK 3 SINCE THE AUTHORS USED THE PROGRAM CORMA TO CALCULATE THE 140D 25 REMARK 3 THEORETICAL NOE SPECTRA OF THE RMD STRUCTURES, SIXTH ROOT 140D 26 REMARK 3 R-VALUES, EXPRESSING THE FIT TO THE EXPERIMENTAL DATA, ARE 140D 27 REMARK 3 AVAILABLE. 140D 28 REMARK 3 140D 29 REMARK 3 ENTRY STRUCTURE SIXTH-ROOT RVALUE 140D 30 REMARK 3 140D 31 REMARK 3 140D RMD-A 0.051 140D 32 REMARK 3 141D RMD-B 0.050 140D 33 REMARK 3 140D 34 REMARK 3 142D RMD-FINAL 0.050 140D 35 REMARK 4 140D 36 REMARK 4 THESE COORDINATES WERE GENERATED FROM SOLUTION NMR DATA. 140D 37 REMARK 4 PROTEIN DATA BANK CONVENTIONS REQUIRE THAT *CRYST1* AND 140D 38 REMARK 4 *SCALE* RECORDS BE INCLUDED, BUT THE VALUES ON THESE 140D 39 REMARK 4 RECORDS ARE MEANINGLESS. 140D 40 REMARK 5 140D 41 REMARK 5 THE DEPOSITORS HAVE PROVIDED THREE COORDINATE SETS FOR THIS 140D 42 REMARK 5 STRUCTURE. THE FIRST TWO COORDINATE SETS (PROTEIN DATA 140D 43 REMARK 5 BANK ENTRIES 140D AND 141D) CONTAIN THE RESULTS OF THE 140D 44 REMARK 5 NMR/RESTRAINED MOLECULAR DYNAMICS REFINEMENT WHERE A-DNA 140D 45 REMARK 5 AND B-DNA WERE USED AS STARTING MODELS, RESPECTIVELY. THE 140D 46 REMARK 5 AUTHORS DENOTED THESE STRUCTURES AS RMD-A AND RMD-B, 140D 47 REMARK 5 RESPECTIVELY. THE THIRD COORDINATE SET (PROTEIN DATA BANK 140D 48 REMARK 5 ENTRY 142D) REPRESENTS THE FINAL STRUCTURE, DENOTED 140D 49 REMARK 5 RMD-FINAL BY THE AUTHORS. ALL STRUCTURES WERE DERIVED BY 140D 50 REMARK 5 AVERAGING THE LAST 4 PS OF 30 PS RESTRAINED MD (AMBER4) AND 140D 51 REMARK 5 SUBSEQUENT RESTRAINED ENERGY MINIMIZATION. FIVE RMD RUNS 140D 52 REMARK 5 WERE AVERAGED TO EACH INTERIM STRUCTURE RMD-A AND RMD-B, 140D 53 REMARK 5 DEPENDING ON THE STARTING GEOMETRY. ALL TEN STRUCTURES 140D 54 REMARK 5 WERE AVERAGED, RESTRAINED ENERGY MINIMIZED AND A FINAL 20PS 140D 55 REMARK 5 RMD RUN WAS PERFORMED, THE LAST 4PS OF WHICH, AFTER 140D 56 REMARK 5 AVERAGING AND RESTRAINED ENERGY MINIMIZATION LEAD TO THE 140D 57 REMARK 5 FINAL STRUCTURE: RMD-FINAL. 140D 58 REMARK 5 140D 59 REMARK 5 ALL COORDINATES AROSE FROM ENERGY MINIMIZED AMBER4 FILES 140D 60 REMARK 5 THAT WERE REFORMATTED FOR THE HELIX ANALYSIS PROGRAM 140D 61 REMARK 5 CURVES. THEREFORE, ALL HYDROGEN ATOMS WERE REMOVED. 140D 62 REMARK 5 140D 63 REMARK 5 FOR MORE DETAILS, PLEASE SEE THE METHODOLOGY SECTION IN 140D 64 REMARK 5 THE PAPER CITED ON JRNL RECORDS ABOVE. 140D 65 REMARK 6 140D 66 REMARK 6 THE STRUCTURES DEPOSITED EXHIBIT CONFORMATIONS FOR THE 140D 67 REMARK 6 TERMINAL RESIDUES THAT DO NOT REFLECT THE NMR STRUCTURE. 140D 68 REMARK 6 INSTEAD, THE TERMINAL RESIDUES ASSUME "B-ISH" GEOMETRIES, 140D 69 REMARK 6 BECAUSE THE DEPOSITORS' REFINEMENT METHOD CANNOT ACCURATELY 140D 70 REMARK 6 REPRESENT SOME OF THE FRAYING PROCESSES THAT ARE APPARENT 140D 71 REMARK 6 FROM THE ORIGINAL NMR-DATA. HENCE, ONLY FOR THE INNER 140D 72 REMARK 6 ELEVEN RESIDUES COULD THE TRUE NMR-STRUCTURE BE DEDUCED. 140D 73 REMARK 7 140D 74 REMARK 7 SUGAR PUCKER OF DEOXYRIBOSES HAS BEEN DETERMINED BY 140D 75 REMARK 7 SIMULATION OF 2QF-COSY SPECTRA. 140D 76 REMARK 8 140D 77 REMARK 8 A LIST OF TORSION ANGLE AND NOE DISTANCE RESTRAINTS IS 140D 78 REMARK 8 AVAILABLE FROM THE PROTEIN DATA BANK AS ENTRY R140DMR. 140D 79 REMARK 9 140DA 2 REMARK 9 CORRECTION. CORRECT SEQRES FOR CHAIN B. 15-JAN-95. 140DA 3 SEQRES 1 A 13 A G C T T G C C T T G A G 140D 80 SEQRES 1 B 13 C T C A A G G C A A G C T 140DA 4 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 140D 82 ORIGX1 1.000000 0.000000 0.000000 0.00000 140D 83 ORIGX2 0.000000 1.000000 0.000000 0.00000 140D 84 ORIGX3 0.000000 0.000000 1.000000 0.00000 140D 85 SCALE1 1.000000 0.000000 0.000000 0.00000 140D 86 SCALE2 0.000000 1.000000 0.000000 0.00000 140D 87 SCALE3 0.000000 0.000000 1.000000 0.00000 140D 88 ATOM 1 O5* A A 1 4.708 19.166 -8.366 1.00 0.00 140D 89 ATOM 2 C5* A A 1 6.015 19.571 -8.710 1.00 0.00 140D 90 ATOM 3 C4* A A 1 7.062 18.611 -8.135 1.00 0.00 140D 91 ATOM 4 O4* A A 1 6.986 18.620 -6.716 1.00 0.00 140D 92 ATOM 5 C3* A A 1 6.865 17.169 -8.619 1.00 0.00 140D 93 ATOM 6 O3* A A 1 8.134 16.630 -8.957 1.00 0.00 140D 94 ATOM 7 C2* A A 1 6.255 16.493 -7.396 1.00 0.00 140D 95 ATOM 8 C1* A A 1 6.815 17.301 -6.232 1.00 0.00 140D 96 ATOM 9 N9 A A 1 5.946 17.316 -5.045 1.00 0.00 140D 97 ATOM 10 C8 A A 1 4.682 17.813 -4.986 1.00 0.00 140D 98 ATOM 11 N7 A A 1 4.155 17.843 -3.794 1.00 0.00 140D 99 ATOM 12 C5 A A 1 5.173 17.328 -2.998 1.00 0.00 140D 100 ATOM 13 C6 A A 1 5.287 17.130 -1.615 1.00 0.00 140D 101 ATOM 14 N6 A A 1 4.286 17.416 -0.791 1.00 0.00 140D 102 ATOM 15 N1 A A 1 6.442 16.660 -1.109 1.00 0.00 140D 103 ATOM 16 C2 A A 1 7.441 16.400 -1.950 1.00 0.00 140D 104 ATOM 17 N3 A A 1 7.460 16.539 -3.272 1.00 0.00 140D 105 ATOM 18 C4 A A 1 6.278 17.014 -3.743 1.00 0.00 140D 106 ATOM 19 P G A 2 8.330 15.103 -9.462 1.00 0.00 140D 107 ATOM 20 O1P G A 2 9.567 15.040 -10.270 1.00 0.00 140D 108 ATOM 21 O2P G A 2 7.051 14.628 -10.034 1.00 0.00 140D 109 ATOM 22 O5* G A 2 8.591 14.315 -8.076 1.00 0.00 140D 110 ATOM 23 C5* G A 2 9.745 14.582 -7.306 1.00 0.00 140D 111 ATOM 24 C4* G A 2 9.806 13.737 -6.030 1.00 0.00 140D 112 ATOM 25 O4* G A 2 8.858 14.143 -5.048 1.00 0.00 140D 113 ATOM 26 C3* G A 2 9.624 12.235 -6.280 1.00 0.00 140D 114 ATOM 27 O3* G A 2 10.778 11.599 -5.743 1.00 0.00 140D 115 ATOM 28 C2* G A 2 8.334 11.897 -5.531 1.00 0.00 140D 116 ATOM 29 C1* G A 2 8.185 13.014 -4.502 1.00 0.00 140D 117 ATOM 30 N9 G A 2 6.809 13.317 -4.031 1.00 0.00 140D 118 ATOM 31 C8 G A 2 5.681 13.624 -4.746 1.00 0.00 140D 119 ATOM 32 N7 G A 2 4.643 13.929 -4.014 1.00 0.00 140D 120 ATOM 33 C5 G A 2 5.102 13.798 -2.706 1.00 0.00 140D 121 ATOM 34 C6 G A 2 4.441 13.989 -1.448 1.00 0.00 140D 122 ATOM 35 O6 G A 2 3.301 14.395 -1.236 1.00 0.00 140D 123 ATOM 36 N1 G A 2 5.247 13.678 -0.363 1.00 0.00 140D 124 ATOM 37 C2 G A 2 6.555 13.280 -0.471 1.00 0.00 140D 125 ATOM 38 N2 G A 2 7.210 12.916 0.622 1.00 0.00 140D 126 ATOM 39 N3 G A 2 7.191 13.138 -1.633 1.00 0.00 140D 127 ATOM 40 C4 G A 2 6.416 13.404 -2.714 1.00 0.00 140D 128 ATOM 41 P C A 3 10.931 10.000 -5.560 1.00 0.00 140D 129 ATOM 42 O1P C A 3 12.373 9.676 -5.514 1.00 0.00 140D 130 ATOM 43 O2P C A 3 10.052 9.326 -6.540 1.00 0.00 140D 131 ATOM 44 O5* C A 3 10.317 9.779 -4.080 1.00 0.00 140D 132 ATOM 45 C5* C A 3 10.885 10.425 -2.956 1.00 0.00 140D 133 ATOM 46 C4* C A 3 10.081 10.141 -1.683 1.00 0.00 140D 134 ATOM 47 O4* C A 3 8.743 10.614 -1.774 1.00 0.00 140D 135 ATOM 48 C3* C A 3 10.040 8.655 -1.306 1.00 0.00 140D 136 ATOM 49 O3* C A 3 10.667 8.463 -0.049 1.00 0.00 140D 137 ATOM 50 C2* C A 3 8.540 8.375 -1.265 1.00 0.00 140D 138 ATOM 51 C1* C A 3 7.908 9.729 -1.049 1.00 0.00 140D 139 ATOM 52 N1 C A 3 6.454 9.878 -1.349 1.00 0.00 140D 140 ATOM 53 C2 C A 3 5.523 10.137 -0.340 1.00 0.00 140D 141 ATOM 54 O2 C A 3 5.807 10.025 0.849 1.00 0.00 140D 142 ATOM 55 N3 C A 3 4.260 10.536 -0.683 1.00 0.00 140D 143 ATOM 56 C4 C A 3 3.924 10.687 -1.972 1.00 0.00 140D 144 ATOM 57 N4 C A 3 2.726 11.164 -2.277 1.00 0.00 140D 145 ATOM 58 C5 C A 3 4.856 10.425 -3.020 1.00 0.00 140D 146 ATOM 59 C6 C A 3 6.082 10.021 -2.643 1.00 0.00 140D 147 ATOM 60 P T A 4 10.960 6.989 0.554 1.00 0.00 140D 148 ATOM 61 O1P T A 4 11.889 7.140 1.695 1.00 0.00 140D 149 ATOM 62 O2P T A 4 11.310 6.086 -0.565 1.00 0.00 140D 150 ATOM 63 O5* T A 4 9.525 6.540 1.134 1.00 0.00 140D 151 ATOM 64 C5* T A 4 8.971 7.177 2.266 1.00 0.00 140D 152 ATOM 65 C4* T A 4 7.543 6.707 2.555 1.00 0.00 140D 153 ATOM 66 O4* T A 4 6.495 7.388 1.897 1.00 0.00 140D 154 ATOM 67 C3* T A 4 7.269 5.205 2.538 1.00 0.00 140D 155 ATOM 68 O3* T A 4 7.420 4.648 3.834 1.00 0.00 140D 156 ATOM 69 C2* T A 4 5.871 5.142 1.963 1.00 0.00 140D 157 ATOM 70 C1* T A 4 5.344 6.575 2.003 1.00 0.00 140D 158 ATOM 71 N1 T A 4 4.403 6.853 0.905 1.00 0.00 140D 159 ATOM 72 C2 T A 4 3.161 7.422 1.151 1.00 0.00 140D 160 ATOM 73 O2 T A 4 2.717 7.627 2.276 1.00 0.00 140D 161 ATOM 74 N3 T A 4 2.414 7.723 0.033 1.00 0.00 140D 162 ATOM 75 C4 T A 4 2.780 7.514 -1.280 1.00 0.00 140D 163 ATOM 76 O4 T A 4 2.046 7.903 -2.185 1.00 0.00 140D 164 ATOM 77 C5 T A 4 4.054 6.832 -1.443 1.00 0.00 140D 165 ATOM 78 C5M T A 4 4.554 6.458 -2.825 1.00 0.00 140D 166 ATOM 79 C6 T A 4 4.804 6.537 -0.352 1.00 0.00 140D 167 ATOM 80 P T A 5 6.936 3.153 4.216 1.00 0.00 140D 168 ATOM 81 O1P T A 5 7.652 2.735 5.441 1.00 0.00 140D 169 ATOM 82 O2P T A 5 7.001 2.314 2.999 1.00 0.00 140D 170 ATOM 83 O5* T A 5 5.381 3.379 4.597 1.00 0.00 140D 171 ATOM 84 C5* T A 5 5.013 4.248 5.649 1.00 0.00 140D 172 ATOM 85 C4* T A 5 3.492 4.360 5.778 1.00 0.00 140D 173 ATOM 86 O4* T A 5 2.869 5.014 4.691 1.00 0.00 140D 174 ATOM 87 C3* T A 5 2.781 3.040 6.078 1.00 0.00 140D 175 ATOM 88 O3* T A 5 2.223 3.030 7.385 1.00 0.00 140D 176 ATOM 89 C2* T A 5 1.759 3.017 4.985 1.00 0.00 140D 177 ATOM 90 C1* T A 5 1.579 4.456 4.500 1.00 0.00 140D 178 ATOM 91 N1 T A 5 1.258 4.517 3.066 1.00 0.00 140D 179 ATOM 92 C2 T A 5 0.165 5.216 2.564 1.00 0.00 140D 180 ATOM 93 O2 T A 5 -0.692 5.733 3.274 1.00 0.00 140D 181 ATOM 94 N3 T A 5 0.074 5.279 1.185 1.00 0.00 140D 182 ATOM 95 C4 T A 5 0.970 4.717 0.292 1.00 0.00 140D 183 ATOM 96 O4 T A 5 0.824 4.898 -0.914 1.00 0.00 140D 184 ATOM 97 C5 T A 5 2.060 3.975 0.906 1.00 0.00 140D 185 ATOM 98 C5M T A 5 3.070 3.255 0.035 1.00 0.00 140D 186 ATOM 99 C6 T A 5 2.153 3.915 2.256 1.00 0.00 140D 187 ATOM 100 P G A 6 1.421 1.752 7.978 1.00 0.00 140D 188 ATOM 101 O1P G A 6 1.418 1.857 9.454 1.00 0.00 140D 189 ATOM 102 O2P G A 6 1.945 0.528 7.331 1.00 0.00 140D 190 ATOM 103 O5* G A 6 -0.091 1.985 7.457 1.00 0.00 140D 191 ATOM 104 C5* G A 6 -0.909 2.983 8.030 1.00 0.00 140D 192 ATOM 105 C4* G A 6 -2.220 3.152 7.256 1.00 0.00 140D 193 ATOM 106 O4* G A 6 -2.028 3.717 5.966 1.00 0.00 140D 194 ATOM 107 C3* G A 6 -3.086 1.890 7.141 1.00 0.00 140D 195 ATOM 108 O3* G A 6 -4.283 1.993 7.890 1.00 0.00 140D 196 ATOM 109 C2* G A 6 -3.333 1.763 5.647 1.00 0.00 140D 197 ATOM 110 C1* G A 6 -2.932 3.121 5.053 1.00 0.00 140D 198 ATOM 111 N9 G A 6 -2.392 2.943 3.696 1.00 0.00 140D 199 ATOM 112 C8 G A 6 -1.326 2.183 3.338 1.00 0.00 140D 200 ATOM 113 N7 G A 6 -1.101 2.110 2.055 1.00 0.00 140D 201 ATOM 114 C5 G A 6 -2.124 2.888 1.516 1.00 0.00 140D 202 ATOM 115 C6 G A 6 -2.443 3.189 0.157 1.00 0.00 140D 203 ATOM 116 O6 G A 6 -1.779 2.955 -0.849 1.00 0.00 140D 204 ATOM 117 N1 G A 6 -3.671 3.816 0.026 1.00 0.00 140D 205 ATOM 118 C2 G A 6 -4.470 4.182 1.083 1.00 0.00 140D 206 ATOM 119 N2 G A 6 -5.633 4.767 0.830 1.00 0.00 140D 207 ATOM 120 N3 G A 6 -4.142 3.988 2.361 1.00 0.00 140D 208 ATOM 121 C4 G A 6 -2.963 3.333 2.510 1.00 0.00 140D 209 ATOM 122 P C A 7 -5.220 0.703 8.175 1.00 0.00 140D 210 ATOM 123 O1P C A 7 -6.198 1.073 9.222 1.00 0.00 140D 211 ATOM 124 O2P C A 7 -4.350 -0.477 8.374 1.00 0.00 140D 212 ATOM 125 O5* C A 7 -6.023 0.499 6.790 1.00 0.00 140D 213 ATOM 126 C5* C A 7 -6.962 1.462 6.357 1.00 0.00 140D 214 ATOM 127 C4* C A 7 -7.835 0.961 5.201 1.00 0.00 140D 215 ATOM 128 O4* C A 7 -7.235 1.041 3.922 1.00 0.00 140D 216 ATOM 129 C3* C A 7 -8.333 -0.472 5.398 1.00 0.00 140D 217 ATOM 130 O3* C A 7 -9.733 -0.499 5.159 1.00 0.00 140D 218 ATOM 131 C2* C A 7 -7.544 -1.232 4.342 1.00 0.00 140D 219 ATOM 132 C1* C A 7 -7.368 -0.196 3.232 1.00 0.00 140D 220 ATOM 133 N1 C A 7 -6.100 -0.344 2.495 1.00 0.00 140D 221 ATOM 134 C2 C A 7 -6.082 -0.429 1.105 1.00 0.00 140D 222 ATOM 135 O2 C A 7 -7.115 -0.571 0.458 1.00 0.00 140D 223 ATOM 136 N3 C A 7 -4.889 -0.342 0.450 1.00 0.00 140D 224 ATOM 137 C4 C A 7 -3.751 -0.256 1.148 1.00 0.00 140D 225 ATOM 138 N4 C A 7 -2.619 -0.030 0.493 1.00 0.00 140D 226 ATOM 139 C5 C A 7 -3.753 -0.226 2.580 1.00 0.00 140D 227 ATOM 140 C6 C A 7 -4.949 -0.226 3.205 1.00 0.00 140D 228 ATOM 141 P C A 8 -10.621 -1.838 5.342 1.00 0.00 140D 229 ATOM 142 O1P C A 8 -12.033 -1.432 5.519 1.00 0.00 140D 230 ATOM 143 O2P C A 8 -9.971 -2.693 6.359 1.00 0.00 140D 231 ATOM 144 O5* C A 8 -10.484 -2.570 3.910 1.00 0.00 140D 232 ATOM 145 C5* C A 8 -11.206 -2.121 2.781 1.00 0.00 140D 233 ATOM 146 C4* C A 8 -10.849 -2.942 1.536 1.00 0.00 140D 234 ATOM 147 O4* C A 8 -9.542 -2.664 1.069 1.00 0.00 140D 235 ATOM 148 C3* C A 8 -10.979 -4.459 1.722 1.00 0.00 140D 236 ATOM 149 O3* C A 8 -12.076 -4.906 0.937 1.00 0.00 140D 237 ATOM 150 C2* C A 8 -9.632 -4.999 1.262 1.00 0.00 140D 238 ATOM 151 C1* C A 8 -8.997 -3.843 0.508 1.00 0.00 140D 239 ATOM 152 N1 C A 8 -7.521 -3.826 0.596 1.00 0.00 140D 240 ATOM 153 C2 C A 8 -6.762 -3.740 -0.563 1.00 0.00 140D 241 ATOM 154 O2 C A 8 -7.283 -3.804 -1.671 1.00 0.00 140D 242 ATOM 155 N3 C A 8 -5.410 -3.608 -0.464 1.00 0.00 140D 243 ATOM 156 C4 C A 8 -4.825 -3.573 0.738 1.00 0.00 140D 244 ATOM 157 N4 C A 8 -3.510 -3.408 0.786 1.00 0.00 140D 245 ATOM 158 C5 C A 8 -5.584 -3.685 1.950 1.00 0.00 140D 246 ATOM 159 C6 C A 8 -6.926 -3.806 1.818 1.00 0.00 140D 247 ATOM 160 P T A 9 -12.419 -6.466 0.686 1.00 0.00 140D 248 ATOM 161 O1P T A 9 -13.828 -6.562 0.244 1.00 0.00 140D 249 ATOM 162 O2P T A 9 -11.959 -7.239 1.860 1.00 0.00 140D 250 ATOM 163 O5* T A 9 -11.473 -6.845 -0.571 1.00 0.00 140D 251 ATOM 164 C5* T A 9 -11.627 -6.223 -1.834 1.00 0.00 140D 252 ATOM 165 C4* T A 9 -10.592 -6.752 -2.836 1.00 0.00 140D 253 ATOM 166 O4* T A 9 -9.279 -6.274 -2.576 1.00 0.00 140D 254 ATOM 167 C3* T A 9 -10.573 -8.283 -2.898 1.00 0.00 140D 255 ATOM 168 O3* T A 9 -10.882 -8.688 -4.222 1.00 0.00 140D 256 ATOM 169 C2* T A 9 -9.131 -8.596 -2.522 1.00 0.00 140D 257 ATOM 170 C1* T A 9 -8.345 -7.318 -2.787 1.00 0.00 140D 258 ATOM 171 N1 T A 9 -7.128 -7.156 -1.960 1.00 0.00 140D 259 ATOM 172 C2 T A 9 -5.903 -6.810 -2.533 1.00 0.00 140D 260 ATOM 173 O2 T A 9 -5.739 -6.656 -3.739 1.00 0.00 140D 261 ATOM 174 N3 T A 9 -4.841 -6.667 -1.657 1.00 0.00 140D 262 ATOM 175 C4 T A 9 -4.900 -6.801 -0.284 1.00 0.00 140D 263 ATOM 176 O4 T A 9 -3.897 -6.623 0.399 1.00 0.00 140D 264 ATOM 177 C5 T A 9 -6.211 -7.156 0.231 1.00 0.00 140D 265 ATOM 178 C5M T A 9 -6.404 -7.380 1.719 1.00 0.00 140D 266 ATOM 179 C6 T A 9 -7.251 -7.320 -0.618 1.00 0.00 140D 267 ATOM 180 P T A 10 -10.912 -10.241 -4.674 1.00 0.00 140D 268 ATOM 181 O1P T A 10 -11.753 -10.352 -5.886 1.00 0.00 140D 269 ATOM 182 O2P T A 10 -11.216 -11.071 -3.488 1.00 0.00 140D 270 ATOM 183 O5* T A 10 -9.380 -10.513 -5.100 1.00 0.00 140D 271 ATOM 184 C5* T A 10 -8.817 -9.887 -6.234 1.00 0.00 140D 272 ATOM 185 C4* T A 10 -7.327 -10.216 -6.359 1.00 0.00 140D 273 ATOM 186 O4* T A 10 -6.541 -9.615 -5.340 1.00 0.00 140D 274 ATOM 187 C3* T A 10 -7.022 -11.718 -6.394 1.00 0.00 140D 275 ATOM 188 O3* T A 10 -6.652 -12.144 -7.697 1.00 0.00 140D 276 ATOM 189 C2* T A 10 -5.951 -11.883 -5.348 1.00 0.00 140D 277 ATOM 190 C1* T A 10 -5.476 -10.483 -4.990 1.00 0.00 140D 278 ATOM 191 N1 T A 10 -5.122 -10.322 -3.568 1.00 0.00 140D 279 ATOM 192 C2 T A 10 -3.879 -9.833 -3.184 1.00 0.00 140D 280 ATOM 193 O2 T A 10 -2.986 -9.544 -3.975 1.00 0.00 140D 281 ATOM 194 N3 T A 10 -3.686 -9.693 -1.826 1.00 0.00 140D 282 ATOM 195 C4 T A 10 -4.578 -10.036 -0.832 1.00 0.00 140D 283 ATOM 196 O4 T A 10 -4.281 -9.841 0.344 1.00 0.00 140D 284 ATOM 197 C5 T A 10 -5.846 -10.552 -1.319 1.00 0.00 140D 285 ATOM 198 C5M T A 10 -6.905 -11.002 -0.332 1.00 0.00 140D 286 ATOM 199 C6 T A 10 -6.060 -10.661 -2.653 1.00 0.00 140D 287 ATOM 200 P G A 11 -6.274 -13.682 -8.042 1.00 0.00 140D 288 ATOM 201 O1P G A 11 -6.451 -13.882 -9.497 1.00 0.00 140D 289 ATOM 202 O2P G A 11 -6.982 -14.564 -7.087 1.00 0.00 140D 290 ATOM 203 O5* G A 11 -4.693 -13.758 -7.715 1.00 0.00 140D 291 ATOM 204 C5* G A 11 -3.758 -13.004 -8.462 1.00 0.00 140D 292 ATOM 205 C4* G A 11 -2.343 -13.134 -7.887 1.00 0.00 140D 293 ATOM 206 O4* G A 11 -2.227 -12.499 -6.616 1.00 0.00 140D 294 ATOM 207 C3* G A 11 -1.868 -14.588 -7.753 1.00 0.00 140D 295 ATOM 208 O3* G A 11 -0.512 -14.617 -8.185 1.00 0.00 140D 296 ATOM 209 C2* G A 11 -1.968 -14.799 -6.244 1.00 0.00 140D 297 ATOM 210 C1* G A 11 -1.718 -13.422 -5.668 1.00 0.00 140D 298 ATOM 211 N9 G A 11 -2.158 -13.165 -4.278 1.00 0.00 140D 299 ATOM 212 C8 G A 11 -3.349 -13.475 -3.694 1.00 0.00 140D 300 ATOM 213 N7 G A 11 -3.466 -13.120 -2.447 1.00 0.00 140D 301 ATOM 214 C5 G A 11 -2.215 -12.585 -2.157 1.00 0.00 140D 302 ATOM 215 C6 G A 11 -1.671 -12.160 -0.912 1.00 0.00 140D 303 ATOM 216 O6 G A 11 -2.244 -12.091 0.172 1.00 0.00 140D 304 ATOM 217 N1 G A 11 -0.322 -11.850 -0.989 1.00 0.00 140D 305 ATOM 218 C2 G A 11 0.413 -11.908 -2.148 1.00 0.00 140D 306 ATOM 219 N2 G A 11 1.722 -11.700 -2.073 1.00 0.00 140D 307 ATOM 220 N3 G A 11 -0.089 -12.283 -3.328 1.00 0.00 140D 308 ATOM 221 C4 G A 11 -1.404 -12.622 -3.264 1.00 0.00 140D 309 ATOM 222 P A A 12 0.480 -15.865 -7.917 1.00 0.00 140D 310 ATOM 223 O1P A A 12 1.553 -15.826 -8.935 1.00 0.00 140D 311 ATOM 224 O2P A A 12 -0.335 -17.091 -7.764 1.00 0.00 140D 312 ATOM 225 O5* A A 12 1.135 -15.506 -6.473 1.00 0.00 140D 313 ATOM 226 C5* A A 12 2.026 -14.410 -6.320 1.00 0.00 140D 314 ATOM 227 C4* A A 12 3.097 -14.650 -5.254 1.00 0.00 140D 315 ATOM 228 O4* A A 12 2.643 -14.219 -3.995 1.00 0.00 140D 316 ATOM 229 C3* A A 12 3.558 -16.113 -5.205 1.00 0.00 140D 317 ATOM 230 O3* A A 12 4.965 -16.107 -5.017 1.00 0.00 140D 318 ATOM 231 C2* A A 12 2.836 -16.540 -3.933 1.00 0.00 140D 319 ATOM 232 C1* A A 12 2.795 -15.274 -3.088 1.00 0.00 140D 320 ATOM 233 N9 A A 12 1.690 -15.231 -2.146 1.00 0.00 140D 321 ATOM 234 C8 A A 12 0.393 -15.245 -2.503 1.00 0.00 140D 322 ATOM 235 N7 A A 12 -0.445 -15.104 -1.508 1.00 0.00 140D 323 ATOM 236 C5 A A 12 0.404 -14.920 -0.411 1.00 0.00 140D 324 ATOM 237 C6 A A 12 0.200 -14.639 0.955 1.00 0.00 140D 325 ATOM 238 N6 A A 12 -1.008 -14.527 1.511 1.00 0.00 140D 326 ATOM 239 N1 A A 12 1.268 -14.426 1.743 1.00 0.00 140D 327 ATOM 240 C2 A A 12 2.483 -14.461 1.205 1.00 0.00 140D 328 ATOM 241 N3 A A 12 2.817 -14.721 -0.048 1.00 0.00 140D 329 ATOM 242 C4 A A 12 1.717 -14.947 -0.808 1.00 0.00 140D 330 ATOM 243 P G A 13 5.825 -17.455 -4.796 1.00 0.00 140D 331 ATOM 244 O1P G A 13 7.119 -17.296 -5.495 1.00 0.00 140D 332 ATOM 245 O2P G A 13 4.967 -18.623 -5.096 1.00 0.00 140D 333 ATOM 246 O5* G A 13 6.106 -17.438 -3.207 1.00 0.00 140D 334 ATOM 247 C5* G A 13 7.033 -16.536 -2.632 1.00 0.00 140D 335 ATOM 248 C4* G A 13 7.156 -16.782 -1.124 1.00 0.00 140D 336 ATOM 249 O4* G A 13 5.918 -16.483 -0.493 1.00 0.00 140D 337 ATOM 250 C3* G A 13 7.497 -18.247 -0.808 1.00 0.00 140D 338 ATOM 251 O3* G A 13 8.468 -18.314 0.214 1.00 0.00 140D 339 ATOM 252 C2* G A 13 6.177 -18.792 -0.287 1.00 0.00 140D 340 ATOM 253 C1* G A 13 5.569 -17.558 0.362 1.00 0.00 140D 341 ATOM 254 N9 G A 13 4.115 -17.671 0.599 1.00 0.00 140D 342 ATOM 255 C8 G A 13 3.146 -18.013 -0.299 1.00 0.00 140D 343 ATOM 256 N7 G A 13 1.936 -18.032 0.182 1.00 0.00 140D 344 ATOM 257 C5 G A 13 2.116 -17.680 1.516 1.00 0.00 140D 345 ATOM 258 C6 G A 13 1.161 -17.515 2.562 1.00 0.00 140D 346 ATOM 259 O6 G A 13 -0.055 -17.669 2.499 1.00 0.00 140D 347 ATOM 260 N1 G A 13 1.735 -17.129 3.764 1.00 0.00 140D 348 ATOM 261 C2 G A 13 3.082 -16.929 3.945 1.00 0.00 140D 349 ATOM 262 N2 G A 13 3.506 -16.584 5.157 1.00 0.00 140D 350 ATOM 263 N3 G A 13 3.990 -17.091 2.975 1.00 0.00 140D 351 ATOM 264 C4 G A 13 3.445 -17.458 1.783 1.00 0.00 140D 352 TER 265 G A 13 140D 353 ATOM 266 O5* C B 14 -2.838 -15.862 11.845 1.00 0.00 140D 354 ATOM 267 C5* C B 14 -1.716 -16.413 12.502 1.00 0.00 140D 355 ATOM 268 C4* C B 14 -0.437 -16.125 11.709 1.00 0.00 140D 356 ATOM 269 O4* C B 14 -0.518 -16.740 10.435 1.00 0.00 140D 357 ATOM 270 C3* C B 14 -0.195 -14.624 11.493 1.00 0.00 140D 358 ATOM 271 O3* C B 14 1.102 -14.281 11.951 1.00 0.00 140D 359 ATOM 272 C2* C B 14 -0.317 -14.471 9.979 1.00 0.00 140D 360 ATOM 273 C1* C B 14 0.037 -15.866 9.474 1.00 0.00 140D 361 ATOM 274 N1 C B 14 -0.528 -16.145 8.127 1.00 0.00 140D 362 ATOM 275 C2 C B 14 0.332 -16.306 7.043 1.00 0.00 140D 363 ATOM 276 O2 C B 14 1.544 -16.154 7.159 1.00 0.00 140D 364 ATOM 277 N3 C B 14 -0.186 -16.618 5.821 1.00 0.00 140D 365 ATOM 278 C4 C B 14 -1.510 -16.733 5.660 1.00 0.00 140D 366 ATOM 279 N4 C B 14 -1.982 -17.027 4.457 1.00 0.00 140D 367 ATOM 280 C5 C B 14 -2.419 -16.542 6.746 1.00 0.00 140D 368 ATOM 281 C6 C B 14 -1.883 -16.261 7.954 1.00 0.00 140D 369 ATOM 282 P T B 15 1.624 -12.751 11.971 1.00 0.00 140D 370 ATOM 283 O1P T B 15 2.555 -12.601 13.110 1.00 0.00 140D 371 ATOM 284 O2P T B 15 0.452 -11.855 11.860 1.00 0.00 140D 372 ATOM 285 O5* T B 15 2.471 -12.626 10.603 1.00 0.00 140D 373 ATOM 286 C5* T B 15 3.790 -13.129 10.513 1.00 0.00 140D 374 ATOM 287 C4* T B 15 4.427 -12.788 9.163 1.00 0.00 140D 375 ATOM 288 O4* T B 15 3.809 -13.514 8.111 1.00 0.00 140D 376 ATOM 289 C3* T B 15 4.380 -11.290 8.826 1.00 0.00 140D 377 ATOM 290 O3* T B 15 5.688 -10.781 8.595 1.00 0.00 140D 378 ATOM 291 C2* T B 15 3.505 -11.230 7.597 1.00 0.00 140D 379 ATOM 292 C1* T B 15 3.555 -12.646 7.024 1.00 0.00 140D 380 ATOM 293 N1 T B 15 2.306 -13.006 6.328 1.00 0.00 140D 381 ATOM 294 C2 T B 15 2.339 -13.518 5.036 1.00 0.00 140D 382 ATOM 295 O2 T B 15 3.373 -13.697 4.402 1.00 0.00 140D 383 ATOM 296 N3 T B 15 1.115 -13.789 4.466 1.00 0.00 140D 384 ATOM 297 C4 T B 15 -0.118 -13.587 5.043 1.00 0.00 140D 385 ATOM 298 O4 T B 15 -1.136 -13.839 4.402 1.00 0.00 140D 386 ATOM 299 C5 T B 15 -0.069 -13.041 6.392 1.00 0.00 140D 387 ATOM 300 C5M T B 15 -1.360 -12.729 7.126 1.00 0.00 140D 388 ATOM 301 C6 T B 15 1.132 -12.776 6.972 1.00 0.00 140D 389 ATOM 302 P C B 16 5.981 -9.247 8.146 1.00 0.00 140D 390 ATOM 303 O1P C B 16 7.417 -8.976 8.375 1.00 0.00 140D 391 ATOM 304 O2P C B 16 4.962 -8.381 8.777 1.00 0.00 140D 392 ATOM 305 O5* C B 16 5.723 -9.245 6.545 1.00 0.00 140D 393 ATOM 306 C5* C B 16 6.491 -10.061 5.684 1.00 0.00 140D 394 ATOM 307 C4* C B 16 5.898 -10.160 4.273 1.00 0.00 140D 395 ATOM 308 O4* C B 16 4.728 -10.950 4.080 1.00 0.00 140D 396 ATOM 309 C3* C B 16 5.963 -8.973 3.338 1.00 0.00 140D 397 ATOM 310 O3* C B 16 7.145 -8.939 2.549 1.00 0.00 140D 398 ATOM 311 C2* C B 16 4.699 -9.242 2.549 1.00 0.00 140D 399 ATOM 312 C1* C B 16 4.206 -10.649 2.792 1.00 0.00 140D 400 ATOM 313 N1 C B 16 2.716 -10.724 2.763 1.00 0.00 140D 401 ATOM 314 C2 C B 16 2.069 -11.096 1.587 1.00 0.00 140D 402 ATOM 315 O2 C B 16 2.690 -11.245 0.538 1.00 0.00 140D 403 ATOM 316 N3 C B 16 0.721 -11.286 1.596 1.00 0.00 140D 404 ATOM 317 C4 C B 16 0.027 -11.087 2.721 1.00 0.00 140D 405 ATOM 318 N4 C B 16 -1.274 -11.346 2.724 1.00 0.00 140D 406 ATOM 319 C5 C B 16 0.638 -10.556 3.899 1.00 0.00 140D 407 ATOM 320 C6 C B 16 1.977 -10.384 3.859 1.00 0.00 140D 408 ATOM 321 P A B 17 7.743 -7.555 1.978 1.00 0.00 140D 409 ATOM 322 O1P A B 17 9.060 -7.846 1.371 1.00 0.00 140D 410 ATOM 323 O2P A B 17 7.635 -6.527 3.037 1.00 0.00 140D 411 ATOM 324 O5* A B 17 6.718 -7.170 0.800 1.00 0.00 140D 412 ATOM 325 C5* A B 17 6.945 -7.584 -0.533 1.00 0.00 140D 413 ATOM 326 C4* A B 17 5.821 -7.089 -1.444 1.00 0.00 140D 414 ATOM 327 O4* A B 17 4.642 -7.835 -1.213 1.00 0.00 140D 415 ATOM 328 C3* A B 17 5.496 -5.601 -1.221 1.00 0.00 140D 416 ATOM 329 O3* A B 17 5.226 -4.919 -2.432 1.00 0.00 140D 417 ATOM 330 C2* A B 17 4.184 -5.624 -0.482 1.00 0.00 140D 418 ATOM 331 C1* A B 17 3.583 -6.930 -0.991 1.00 0.00 140D 419 ATOM 332 N9 A B 17 2.507 -7.464 -0.149 1.00 0.00 140D 420 ATOM 333 C8 A B 17 2.411 -7.485 1.215 1.00 0.00 140D 421 ATOM 334 N7 A B 17 1.251 -7.898 1.658 1.00 0.00 140D 422 ATOM 335 C5 A B 17 0.540 -8.177 0.489 1.00 0.00 140D 423 ATOM 336 C6 A B 17 -0.770 -8.620 0.220 1.00 0.00 140D 424 ATOM 337 N6 A B 17 -1.686 -8.809 1.168 1.00 0.00 140D 425 ATOM 338 N1 A B 17 -1.137 -8.835 -1.052 1.00 0.00 140D 426 ATOM 339 C2 A B 17 -0.266 -8.602 -2.026 1.00 0.00 140D 427 ATOM 340 N3 A B 17 0.970 -8.142 -1.916 1.00 0.00 140D 428 ATOM 341 C4 A B 17 1.316 -7.954 -0.616 1.00 0.00 140D 429 ATOM 342 P A B 18 6.369 -4.392 -3.434 1.00 0.00 140D 430 ATOM 343 O1P A B 18 7.396 -5.444 -3.606 1.00 0.00 140D 431 ATOM 344 O2P A B 18 6.764 -3.030 -3.017 1.00 0.00 140D 432 ATOM 345 O5* A B 18 5.496 -4.286 -4.788 1.00 0.00 140D 433 ATOM 346 C5* A B 18 5.308 -5.402 -5.638 1.00 0.00 140D 434 ATOM 347 C4* A B 18 3.937 -5.346 -6.318 1.00 0.00 140D 435 ATOM 348 O4* A B 18 2.919 -5.710 -5.407 1.00 0.00 140D 436 ATOM 349 C3* A B 18 3.581 -3.998 -6.961 1.00 0.00 140D 437 ATOM 350 O3* A B 18 2.998 -4.203 -8.234 1.00 0.00 140D 438 ATOM 351 C2* A B 18 2.584 -3.419 -5.965 1.00 0.00 140D 439 ATOM 352 C1* A B 18 1.962 -4.684 -5.381 1.00 0.00 140D 440 ATOM 353 N9 A B 18 1.241 -4.604 -4.103 1.00 0.00 140D 441 ATOM 354 C8 A B 18 1.751 -4.142 -2.941 1.00 0.00 140D 442 ATOM 355 N7 A B 18 1.030 -4.367 -1.878 1.00 0.00 140D 443 ATOM 356 C5 A B 18 -0.092 -4.995 -2.412 1.00 0.00 140D 444 ATOM 357 C6 A B 18 -1.267 -5.498 -1.833 1.00 0.00 140D 445 ATOM 358 N6 A B 18 -1.460 -5.466 -0.516 1.00 0.00 140D 446 ATOM 359 N1 A B 18 -2.208 -6.051 -2.618 1.00 0.00 140D 447 ATOM 360 C2 A B 18 -1.972 -6.125 -3.926 1.00 0.00 140D 448 ATOM 361 N3 A B 18 -0.903 -5.709 -4.598 1.00 0.00 140D 449 ATOM 362 C4 A B 18 0.015 -5.139 -3.771 1.00 0.00 140D 450 ATOM 363 P G B 19 2.606 -2.964 -9.191 1.00 0.00 140D 451 ATOM 364 O1P G B 19 2.932 -3.340 -10.584 1.00 0.00 140D 452 ATOM 365 O2P G B 19 3.172 -1.725 -8.616 1.00 0.00 140D 453 ATOM 366 O5* G B 19 1.001 -2.893 -9.039 1.00 0.00 140D 454 ATOM 367 C5* G B 19 0.162 -3.773 -9.763 1.00 0.00 140D 455 ATOM 368 C4* G B 19 -1.306 -3.347 -9.662 1.00 0.00 140D 456 ATOM 369 O4* G B 19 -1.864 -3.687 -8.400 1.00 0.00 140D 457 ATOM 370 C3* G B 19 -1.506 -1.847 -9.925 1.00 0.00 140D 458 ATOM 371 O3* G B 19 -2.515 -1.605 -10.894 1.00 0.00 140D 459 ATOM 372 C2* G B 19 -1.914 -1.333 -8.553 1.00 0.00 140D 460 ATOM 373 C1* G B 19 -2.433 -2.544 -7.790 1.00 0.00 140D 461 ATOM 374 N9 G B 19 -2.141 -2.461 -6.346 1.00 0.00 140D 462 ATOM 375 C8 G B 19 -0.950 -2.165 -5.764 1.00 0.00 140D 463 ATOM 376 N7 G B 19 -0.944 -2.233 -4.462 1.00 0.00 140D 464 ATOM 377 C5 G B 19 -2.265 -2.559 -4.151 1.00 0.00 140D 465 ATOM 378 C6 G B 19 -2.908 -2.756 -2.891 1.00 0.00 140D 466 ATOM 379 O6 G B 19 -2.409 -2.732 -1.768 1.00 0.00 140D 467 ATOM 380 N1 G B 19 -4.264 -3.020 -3.016 1.00 0.00 140D 468 ATOM 381 C2 G B 19 -4.932 -3.077 -4.217 1.00 0.00 140D 469 ATOM 382 N2 G B 19 -6.241 -3.287 -4.214 1.00 0.00 140D 470 ATOM 383 N3 G B 19 -4.343 -2.900 -5.402 1.00 0.00 140D 471 ATOM 384 C4 G B 19 -3.011 -2.656 -5.302 1.00 0.00 140D 472 ATOM 385 P G B 20 -2.817 -0.112 -11.458 1.00 0.00 140D 473 ATOM 386 O1P G B 20 -3.454 -0.250 -12.786 1.00 0.00 140D 474 ATOM 387 O2P G B 20 -1.589 0.701 -11.319 1.00 0.00 140D 475 ATOM 388 O5* G B 20 -3.923 0.484 -10.436 1.00 0.00 140D 476 ATOM 389 C5* G B 20 -5.247 0.000 -10.458 1.00 0.00 140D 477 ATOM 390 C4* G B 20 -6.150 0.686 -9.429 1.00 0.00 140D 478 ATOM 391 O4* G B 20 -6.001 0.254 -8.091 1.00 0.00 140D 479 ATOM 392 C3* G B 20 -6.306 2.209 -9.507 1.00 0.00 140D 480 ATOM 393 O3* G B 20 -7.647 2.593 -9.792 1.00 0.00 140D 481 ATOM 394 C2* G B 20 -5.866 2.591 -8.128 1.00 0.00 140D 482 ATOM 395 C1* G B 20 -6.064 1.375 -7.236 1.00 0.00 140D 483 ATOM 396 N9 G B 20 -5.034 1.237 -6.206 1.00 0.00 140D 484 ATOM 397 C8 G B 20 -3.711 1.127 -6.453 1.00 0.00 140D 485 ATOM 398 N7 G B 20 -2.979 0.874 -5.404 1.00 0.00 140D 486 ATOM 399 C5 G B 20 -3.919 0.783 -4.373 1.00 0.00 140D 487 ATOM 400 C6 G B 20 -3.764 0.487 -2.983 1.00 0.00 140D 488 ATOM 401 O6 G B 20 -2.729 0.288 -2.355 1.00 0.00 140D 489 ATOM 402 N1 G B 20 -4.977 0.402 -2.312 1.00 0.00 140D 490 ATOM 403 C2 G B 20 -6.197 0.645 -2.891 1.00 0.00 140D 491 ATOM 404 N2 G B 20 -7.290 0.537 -2.145 1.00 0.00 140D 492 ATOM 405 N3 G B 20 -6.356 0.968 -4.177 1.00 0.00 140D 493 ATOM 406 C4 G B 20 -5.185 1.000 -4.864 1.00 0.00 140D 494 ATOM 407 P C B 21 -8.096 4.144 -9.998 1.00 0.00 140D 495 ATOM 408 O1P C B 21 -9.449 4.148 -10.596 1.00 0.00 140D 496 ATOM 409 O2P C B 21 -6.994 4.861 -10.677 1.00 0.00 140D 497 ATOM 410 O5* C B 21 -8.220 4.729 -8.492 1.00 0.00 140D 498 ATOM 411 C5* C B 21 -9.193 4.225 -7.601 1.00 0.00 140D 499 ATOM 412 C4* C B 21 -8.999 4.714 -6.160 1.00 0.00 140D 500 ATOM 413 O4* C B 21 -7.997 4.069 -5.398 1.00 0.00 140D 501 ATOM 414 C3* C B 21 -8.939 6.229 -5.945 1.00 0.00 140D 502 ATOM 415 O3* C B 21 -10.164 6.708 -5.401 1.00 0.00 140D 503 ATOM 416 C2* C B 21 -7.788 6.339 -4.981 1.00 0.00 140D 504 ATOM 417 C1* C B 21 -7.536 4.964 -4.392 1.00 0.00 140D 505 ATOM 418 N1 C B 21 -6.100 4.721 -4.165 1.00 0.00 140D 506 ATOM 419 C2 C B 21 -5.588 4.602 -2.880 1.00 0.00 140D 507 ATOM 420 O2 C B 21 -6.282 4.827 -1.895 1.00 0.00 140D 508 ATOM 421 N3 C B 21 -4.288 4.231 -2.720 1.00 0.00 140D 509 ATOM 422 C4 C B 21 -3.509 4.053 -3.793 1.00 0.00 140D 510 ATOM 423 N4 C B 21 -2.280 3.594 -3.594 1.00 0.00 140D 511 ATOM 424 C5 C B 21 -3.998 4.245 -5.128 1.00 0.00 140D 512 ATOM 425 C6 C B 21 -5.307 4.566 -5.250 1.00 0.00 140D 513 ATOM 426 P A B 22 -10.459 8.285 -5.142 1.00 0.00 140D 514 ATOM 427 O1P A B 22 -11.905 8.434 -4.869 1.00 0.00 140D 515 ATOM 428 O2P A B 22 -9.840 9.056 -6.242 1.00 0.00 140D 516 ATOM 429 O5* A B 22 -9.660 8.638 -3.778 1.00 0.00 140D 517 ATOM 430 C5* A B 22 -10.072 8.126 -2.522 1.00 0.00 140D 518 ATOM 431 C4* A B 22 -9.119 8.523 -1.382 1.00 0.00 140D 519 ATOM 432 O4* A B 22 -7.928 7.748 -1.311 1.00 0.00 140D 520 ATOM 433 C3* A B 22 -8.738 10.008 -1.349 1.00 0.00 140D 521 ATOM 434 O3* A B 22 -9.310 10.627 -0.203 1.00 0.00 140D 522 ATOM 435 C2* A B 22 -7.223 9.988 -1.335 1.00 0.00 140D 523 ATOM 436 C1* A B 22 -6.856 8.582 -0.899 1.00 0.00 140D 524 ATOM 437 N9 A B 22 -5.562 8.137 -1.434 1.00 0.00 140D 525 ATOM 438 C8 A B 22 -5.230 8.043 -2.746 1.00 0.00 140D 526 ATOM 439 N7 A B 22 -4.061 7.514 -2.982 1.00 0.00 140D 527 ATOM 440 C5 A B 22 -3.569 7.274 -1.700 1.00 0.00 140D 528 ATOM 441 C6 A B 22 -2.372 6.719 -1.217 1.00 0.00 140D 529 ATOM 442 N6 A B 22 -1.423 6.265 -2.033 1.00 0.00 140D 530 ATOM 443 N1 A B 22 -2.169 6.650 0.109 1.00 0.00 140D 531 ATOM 444 C2 A B 22 -3.114 7.110 0.924 1.00 0.00 140D 532 ATOM 445 N3 A B 22 -4.287 7.644 0.602 1.00 0.00 140D 533 ATOM 446 C4 A B 22 -4.461 7.688 -0.744 1.00 0.00 140D 534 ATOM 447 P A B 23 -9.002 12.157 0.236 1.00 0.00 140D 535 ATOM 448 O1P A B 23 -10.125 12.624 1.078 1.00 0.00 140D 536 ATOM 449 O2P A B 23 -8.622 12.921 -0.972 1.00 0.00 140D 537 ATOM 450 O5* A B 23 -7.691 12.024 1.182 1.00 0.00 140D 538 ATOM 451 C5* A B 23 -7.740 11.303 2.399 1.00 0.00 140D 539 ATOM 452 C4* A B 23 -6.391 11.300 3.130 1.00 0.00 140D 540 ATOM 453 O4* A B 23 -5.381 10.568 2.467 1.00 0.00 140D 541 ATOM 454 C3* A B 23 -5.836 12.676 3.513 1.00 0.00 140D 542 ATOM 455 O3* A B 23 -5.834 12.796 4.931 1.00 0.00 140D 543 ATOM 456 C2* A B 23 -4.465 12.723 2.870 1.00 0.00 140D 544 ATOM 457 C1* A B 23 -4.153 11.256 2.605 1.00 0.00 140D 545 ATOM 458 N9 A B 23 -3.332 11.072 1.403 1.00 0.00 140D 546 ATOM 459 C8 A B 23 -3.624 11.492 0.138 1.00 0.00 140D 547 ATOM 460 N7 A B 23 -2.791 11.075 -0.777 1.00 0.00 140D 548 ATOM 461 C5 A B 23 -1.855 10.354 -0.039 1.00 0.00 140D 549 ATOM 462 C6 A B 23 -0.691 9.651 -0.387 1.00 0.00 140D 550 ATOM 463 N6 A B 23 -0.271 9.546 -1.646 1.00 0.00 140D 551 ATOM 464 N1 A B 23 0.016 9.047 0.581 1.00 0.00 140D 552 ATOM 465 C2 A B 23 -0.409 9.123 1.837 1.00 0.00 140D 553 ATOM 466 N3 A B 23 -1.480 9.755 2.299 1.00 0.00 140D 554 ATOM 467 C4 A B 23 -2.167 10.358 1.296 1.00 0.00 140D 555 ATOM 468 P G B 24 -5.062 13.964 5.740 1.00 0.00 140D 556 ATOM 469 O1P G B 24 -5.737 14.140 7.045 1.00 0.00 140D 557 ATOM 470 O2P G B 24 -4.890 15.127 4.840 1.00 0.00 140D 558 ATOM 471 O5* G B 24 -3.602 13.317 6.015 1.00 0.00 140D 559 ATOM 472 C5* G B 24 -3.446 12.161 6.822 1.00 0.00 140D 560 ATOM 473 C4* G B 24 -1.971 11.854 7.127 1.00 0.00 140D 561 ATOM 474 O4* G B 24 -1.281 11.447 5.949 1.00 0.00 140D 562 ATOM 475 C3* G B 24 -1.243 13.065 7.727 1.00 0.00 140D 563 ATOM 476 O3* G B 24 -0.302 12.577 8.669 1.00 0.00 140D 564 ATOM 477 C2* G B 24 -0.537 13.615 6.490 1.00 0.00 140D 565 ATOM 478 C1* G B 24 -0.245 12.364 5.636 1.00 0.00 140D 566 ATOM 479 N9 G B 24 -0.101 12.602 4.181 1.00 0.00 140D 567 ATOM 480 C8 G B 24 -0.861 13.397 3.371 1.00 0.00 140D 568 ATOM 481 N7 G B 24 -0.554 13.347 2.107 1.00 0.00 140D 569 ATOM 482 C5 G B 24 0.532 12.479 2.076 1.00 0.00 140D 570 ATOM 483 C6 G B 24 1.343 12.062 0.980 1.00 0.00 140D 571 ATOM 484 O6 G B 24 1.146 12.263 -0.214 1.00 0.00 140D 572 ATOM 485 N1 G B 24 2.465 11.352 1.378 1.00 0.00 140D 573 ATOM 486 C2 G B 24 2.737 11.011 2.679 1.00 0.00 140D 574 ATOM 487 N2 G B 24 3.895 10.412 2.942 1.00 0.00 140D 575 ATOM 488 N3 G B 24 1.948 11.340 3.708 1.00 0.00 140D 576 ATOM 489 C4 G B 24 0.860 12.072 3.345 1.00 0.00 140D 577 ATOM 490 P C B 25 0.785 13.532 9.387 1.00 0.00 140D 578 ATOM 491 O1P C B 25 1.096 12.955 10.713 1.00 0.00 140D 579 ATOM 492 O2P C B 25 0.315 14.931 9.289 1.00 0.00 140D 580 ATOM 493 O5* C B 25 2.093 13.374 8.447 1.00 0.00 140D 581 ATOM 494 C5* C B 25 2.909 12.216 8.508 1.00 0.00 140D 582 ATOM 495 C4* C B 25 4.194 12.385 7.688 1.00 0.00 140D 583 ATOM 496 O4* C B 25 3.990 12.330 6.291 1.00 0.00 140D 584 ATOM 497 C3* C B 25 5.025 13.623 8.039 1.00 0.00 140D 585 ATOM 498 O3* C B 25 6.172 13.305 8.824 1.00 0.00 140D 586 ATOM 499 C2* C B 25 5.373 14.209 6.690 1.00 0.00 140D 587 ATOM 500 C1* C B 25 4.878 13.225 5.653 1.00 0.00 140D 588 ATOM 501 N1 C B 25 4.216 13.871 4.506 1.00 0.00 140D 589 ATOM 502 C2 C B 25 4.772 13.801 3.236 1.00 0.00 140D 590 ATOM 503 O2 C B 25 5.892 13.335 3.058 1.00 0.00 140D 591 ATOM 504 N3 C B 25 4.062 14.277 2.176 1.00 0.00 140D 592 ATOM 505 C4 C B 25 2.864 14.844 2.373 1.00 0.00 140D 593 ATOM 506 N4 C B 25 2.159 15.176 1.299 1.00 0.00 140D 594 ATOM 507 C5 C B 25 2.292 14.966 3.687 1.00 0.00 140D 595 ATOM 508 C6 C B 25 3.008 14.447 4.711 1.00 0.00 140D 596 ATOM 509 P T B 26 7.289 14.408 9.261 1.00 0.00 140D 597 ATOM 510 O1P T B 26 8.084 13.833 10.367 1.00 0.00 140D 598 ATOM 511 O2P T B 26 6.604 15.706 9.450 1.00 0.00 140D 599 ATOM 512 O5* T B 26 8.272 14.549 7.973 1.00 0.00 140D 600 ATOM 513 C5* T B 26 9.035 13.450 7.510 1.00 0.00 140D 601 ATOM 514 C4* T B 26 9.718 13.711 6.156 1.00 0.00 140D 602 ATOM 515 O4* T B 26 8.811 13.844 5.069 1.00 0.00 140D 603 ATOM 516 C3* T B 26 10.701 14.886 6.118 1.00 0.00 140D 604 ATOM 517 O3* T B 26 12.031 14.428 5.999 1.00 0.00 140D 605 ATOM 518 C2* T B 26 10.307 15.682 4.877 1.00 0.00 140D 606 ATOM 519 C1* T B 26 9.286 14.816 4.144 1.00 0.00 140D 607 ATOM 520 N1 T B 26 8.167 15.599 3.549 1.00 0.00 140D 608 ATOM 521 C2 T B 26 8.012 15.655 2.163 1.00 0.00 140D 609 ATOM 522 O2 T B 26 8.830 15.188 1.376 1.00 0.00 140D 610 ATOM 523 N3 T B 26 6.882 16.306 1.697 1.00 0.00 140D 611 ATOM 524 C4 T B 26 5.920 16.913 2.478 1.00 0.00 140D 612 ATOM 525 O4 T B 26 4.925 17.416 1.968 1.00 0.00 140D 613 ATOM 526 C5 T B 26 6.203 16.903 3.899 1.00 0.00 140D 614 ATOM 527 C5M T B 26 5.273 17.637 4.848 1.00 0.00 140D 615 ATOM 528 C6 T B 26 7.295 16.258 4.372 1.00 0.00 140D 616 TER 529 T B 26 140D 617 MASTER 65 0 0 0 0 0 0 6 527 2 0 2 140DA 5 END 140D 619