USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 hydrogens (38 hets) 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 DA O5' : rot 57:sc= 0.0643! USER MOD Single : A 2 DT C7 :methyl -30:sc= -0.401 (180deg=-2.36) USER MOD Single : A 6 DT C7 :methyl 150:sc= -0.158 (180deg=-0.158) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 11 DA O5' : rot 58:sc= 0.0626! USER MOD Single : B 12 DT C7 :methyl -30:sc= -0.466 (180deg=-2.36) USER MOD Single : B 16 DT C7 :methyl 150:sc= -0.159 (180deg=-0.159) USER MOD Single : B 16 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 4.129 -11.642 -5.677 1.00 0.36 O ATOM 2 C5' DA A 1 4.695 -11.799 -6.981 1.00 0.34 C ATOM 3 C4' DA A 1 4.339 -10.626 -7.890 1.00 0.25 C ATOM 4 O4' DA A 1 2.907 -10.535 -8.064 1.00 0.23 O ATOM 5 C3' DA A 1 4.829 -9.314 -7.292 1.00 0.20 C ATOM 6 O3' DA A 1 5.757 -8.665 -8.170 1.00 0.23 O ATOM 7 C2' DA A 1 3.599 -8.473 -7.085 1.00 0.17 C ATOM 8 C1' DA A 1 2.406 -9.323 -7.465 1.00 0.17 C ATOM 9 N9 DA A 1 1.580 -9.630 -6.285 1.00 0.18 N ATOM 10 C8 DA A 1 1.951 -10.098 -5.071 1.00 0.25 C ATOM 11 N7 DA A 1 1.020 -10.322 -4.206 1.00 0.29 N ATOM 12 C5 DA A 1 -0.122 -9.958 -4.926 1.00 0.23 C ATOM 13 C6 DA A 1 -1.481 -9.948 -4.604 1.00 0.26 C ATOM 14 N6 DA A 1 -1.952 -10.339 -3.420 1.00 0.32 N ATOM 15 N1 DA A 1 -2.337 -9.527 -5.550 1.00 0.29 N ATOM 16 C2 DA A 1 -1.886 -9.139 -6.745 1.00 0.30 C ATOM 17 N3 DA A 1 -0.624 -9.109 -7.155 1.00 0.24 N ATOM 18 C4 DA A 1 0.213 -9.534 -6.191 1.00 0.19 C ATOM 0 H5' DA A 1 4.336 -12.727 -7.425 1.00 0.34 H new ATOM 0 H5'' DA A 1 5.779 -11.883 -6.901 1.00 0.34 H new ATOM 0 H4' DA A 1 4.822 -10.799 -8.852 1.00 0.25 H new ATOM 0 H3' DA A 1 5.360 -9.477 -6.354 1.00 0.20 H new ATOM 0 H2' DA A 1 3.525 -8.149 -6.047 1.00 0.17 H new ATOM 0 H2'' DA A 1 3.641 -7.573 -7.698 1.00 0.17 H new ATOM 0 HO5' DA A 1 3.157 -11.539 -5.752 1.00 0.36 H new ATOM 0 H1' DA A 1 1.771 -8.785 -8.168 1.00 0.17 H new ATOM 0 H8 DA A 1 2.989 -10.278 -4.834 1.00 0.25 H new ATOM 0 H61 DA A 1 -2.955 -10.312 -3.236 1.00 0.32 H new ATOM 0 H62 DA A 1 -1.310 -10.665 -2.698 1.00 0.32 H new ATOM 0 H2 DA A 1 -2.630 -8.814 -7.457 1.00 0.30 H new ATOM 31 P DT A 2 6.362 -7.218 -7.804 1.00 0.22 P ATOM 32 OP1 DT A 2 7.493 -6.944 -8.717 1.00 0.29 O ATOM 33 OP2 DT A 2 6.564 -7.152 -6.338 1.00 0.27 O ATOM 34 O5' DT A 2 5.151 -6.240 -8.195 1.00 0.21 O ATOM 35 C5' DT A 2 4.698 -6.156 -9.550 1.00 0.18 C ATOM 36 C4' DT A 2 3.432 -5.319 -9.653 1.00 0.15 C ATOM 37 O4' DT A 2 2.328 -5.971 -8.982 1.00 0.16 O ATOM 38 C3' DT A 2 3.649 -3.964 -8.998 1.00 0.16 C ATOM 39 O3' DT A 2 3.555 -2.903 -9.949 1.00 0.19 O ATOM 40 C2' DT A 2 2.581 -3.842 -7.952 1.00 0.16 C ATOM 41 C1' DT A 2 1.655 -5.025 -8.126 1.00 0.15 C ATOM 42 N1 DT A 2 1.321 -5.617 -6.817 1.00 0.14 N ATOM 43 C2 DT A 2 -0.017 -5.772 -6.506 1.00 0.15 C ATOM 44 O2 DT A 2 -0.916 -5.470 -7.290 1.00 0.21 O ATOM 45 N3 DT A 2 -0.288 -6.286 -5.257 1.00 0.16 N ATOM 46 C4 DT A 2 0.642 -6.655 -4.305 1.00 0.16 C ATOM 47 O4 DT A 2 0.280 -7.102 -3.221 1.00 0.19 O ATOM 48 C5 DT A 2 2.012 -6.462 -4.716 1.00 0.17 C ATOM 49 C7 DT A 2 3.144 -6.823 -3.755 1.00 0.23 C ATOM 50 C6 DT A 2 2.305 -5.961 -5.933 1.00 0.15 C ATOM 0 H5' DT A 2 4.508 -7.158 -9.936 1.00 0.18 H new ATOM 0 H5'' DT A 2 5.479 -5.718 -10.171 1.00 0.18 H new ATOM 0 H4' DT A 2 3.199 -5.198 -10.711 1.00 0.15 H new ATOM 0 H3' DT A 2 4.647 -3.892 -8.565 1.00 0.16 H new ATOM 0 H2' DT A 2 3.018 -3.838 -6.953 1.00 0.16 H new ATOM 0 H2'' DT A 2 2.035 -2.905 -8.065 1.00 0.16 H new ATOM 0 H1' DT A 2 0.711 -4.721 -8.579 1.00 0.15 H new ATOM 0 H3 DT A 2 -1.271 -6.406 -5.011 1.00 0.16 H new ATOM 0 H71 DT A 2 2.806 -6.688 -2.728 1.00 0.23 H new ATOM 0 H72 DT A 2 3.433 -7.863 -3.908 1.00 0.23 H new ATOM 0 H73 DT A 2 4.001 -6.176 -3.943 1.00 0.23 H new ATOM 0 H6 DT A 2 3.339 -5.829 -6.215 1.00 0.15 H new ATOM 63 P DG A 3 3.799 -1.384 -9.485 1.00 0.23 P ATOM 64 OP1 DG A 3 4.124 -0.582 -10.684 1.00 0.34 O ATOM 65 OP2 DG A 3 4.725 -1.393 -8.328 1.00 0.28 O ATOM 66 O5' DG A 3 2.344 -0.948 -8.958 1.00 0.22 O ATOM 67 C5' DG A 3 1.250 -0.796 -9.872 1.00 0.23 C ATOM 68 C4' DG A 3 0.252 0.249 -9.403 1.00 0.19 C ATOM 69 O4' DG A 3 -0.346 -0.140 -8.146 1.00 0.17 O ATOM 70 C3' DG A 3 0.936 1.594 -9.204 1.00 0.18 C ATOM 71 O3' DG A 3 0.523 2.526 -10.213 1.00 0.21 O ATOM 72 C2' DG A 3 0.540 2.050 -7.821 1.00 0.19 C ATOM 73 C1' DG A 3 -0.380 0.988 -7.249 1.00 0.16 C ATOM 74 N9 DG A 3 0.031 0.599 -5.887 1.00 0.14 N ATOM 75 C8 DG A 3 1.269 0.496 -5.355 1.00 0.15 C ATOM 76 N7 DG A 3 1.366 0.122 -4.117 1.00 0.15 N ATOM 77 C5 DG A 3 0.016 -0.041 -3.772 1.00 0.14 C ATOM 78 C6 DG A 3 -0.575 -0.439 -2.540 1.00 0.16 C ATOM 79 O6 DG A 3 -0.015 -0.722 -1.479 1.00 0.20 O ATOM 80 N1 DG A 3 -1.961 -0.475 -2.627 1.00 0.17 N ATOM 81 C2 DG A 3 -2.698 -0.165 -3.756 1.00 0.18 C ATOM 82 N2 DG A 3 -4.025 -0.227 -3.639 1.00 0.22 N ATOM 83 N3 DG A 3 -2.150 0.207 -4.914 1.00 0.17 N ATOM 84 C4 DG A 3 -0.802 0.249 -4.854 1.00 0.14 C ATOM 0 H5' DG A 3 0.742 -1.753 -9.991 1.00 0.23 H new ATOM 0 H5'' DG A 3 1.634 -0.515 -10.853 1.00 0.23 H new ATOM 0 H4' DG A 3 -0.517 0.330 -10.171 1.00 0.19 H new ATOM 0 H3' DG A 3 2.020 1.520 -9.293 1.00 0.18 H new ATOM 0 H2' DG A 3 1.420 2.178 -7.191 1.00 0.19 H new ATOM 0 H2'' DG A 3 0.035 3.015 -7.863 1.00 0.19 H new ATOM 0 H1' DG A 3 -1.396 1.375 -7.164 1.00 0.16 H new ATOM 0 H8 DG A 3 2.148 0.718 -5.941 1.00 0.15 H new ATOM 0 H1 DG A 3 -2.477 -0.752 -1.792 1.00 0.17 H new ATOM 0 H21 DG A 3 -4.618 -0.009 -4.439 1.00 0.22 H new ATOM 0 H22 DG A 3 -4.447 -0.493 -2.749 1.00 0.22 H new ATOM 96 P DC A 4 0.758 4.108 -10.034 1.00 0.21 P ATOM 97 OP1 DC A 4 0.649 4.749 -11.362 1.00 0.29 O ATOM 98 OP2 DC A 4 1.971 4.314 -9.211 1.00 0.26 O ATOM 99 O5' DC A 4 -0.523 4.532 -9.163 1.00 0.18 O ATOM 100 C5' DC A 4 -1.841 4.256 -9.643 1.00 0.20 C ATOM 101 C4' DC A 4 -2.899 4.761 -8.675 1.00 0.17 C ATOM 102 O4' DC A 4 -2.839 4.037 -7.427 1.00 0.20 O ATOM 103 C3' DC A 4 -2.683 6.235 -8.383 1.00 0.16 C ATOM 104 O3' DC A 4 -3.754 7.021 -8.912 1.00 0.23 O ATOM 105 C2' DC A 4 -2.603 6.351 -6.885 1.00 0.16 C ATOM 106 C1' DC A 4 -2.765 4.954 -6.318 1.00 0.18 C ATOM 107 N1 DC A 4 -1.635 4.612 -5.427 1.00 0.16 N ATOM 108 C2 DC A 4 -1.935 4.198 -4.139 1.00 0.18 C ATOM 109 O2 DC A 4 -3.102 4.114 -3.767 1.00 0.22 O ATOM 110 N3 DC A 4 -0.911 3.877 -3.311 1.00 0.18 N ATOM 111 C4 DC A 4 0.359 3.953 -3.722 1.00 0.17 C ATOM 112 N4 DC A 4 1.334 3.614 -2.879 1.00 0.18 N ATOM 113 C5 DC A 4 0.678 4.379 -5.048 1.00 0.17 C ATOM 114 C6 DC A 4 -0.344 4.697 -5.863 1.00 0.16 C ATOM 0 H5' DC A 4 -1.960 3.182 -9.787 1.00 0.20 H new ATOM 0 H5'' DC A 4 -1.982 4.726 -10.616 1.00 0.20 H new ATOM 0 H4' DC A 4 -3.873 4.609 -9.140 1.00 0.17 H new ATOM 0 H3' DC A 4 -1.773 6.609 -8.853 1.00 0.16 H new ATOM 0 H2' DC A 4 -1.648 6.781 -6.583 1.00 0.16 H new ATOM 0 H2'' DC A 4 -3.383 7.012 -6.508 1.00 0.16 H new ATOM 0 H1' DC A 4 -3.673 4.895 -5.718 1.00 0.18 H new ATOM 0 H41 DC A 4 2.308 3.667 -3.178 1.00 0.18 H new ATOM 0 H42 DC A 4 1.106 3.302 -1.935 1.00 0.18 H new ATOM 0 H5 DC A 4 1.702 4.443 -5.384 1.00 0.17 H new ATOM 0 H6 DC A 4 -0.141 5.023 -6.872 1.00 0.16 H new ATOM 126 P DA A 5 -3.773 8.616 -8.714 1.00 0.25 P ATOM 127 OP1 DA A 5 -4.596 9.207 -9.793 1.00 0.32 O ATOM 128 OP2 DA A 5 -2.383 9.080 -8.509 1.00 0.25 O ATOM 129 O5' DA A 5 -4.572 8.774 -7.327 1.00 0.25 O ATOM 130 C5' DA A 5 -5.905 8.267 -7.209 1.00 0.28 C ATOM 131 C4' DA A 5 -6.659 8.899 -6.046 1.00 0.27 C ATOM 132 O4' DA A 5 -6.018 8.605 -4.787 1.00 0.24 O ATOM 133 C3' DA A 5 -6.725 10.408 -6.202 1.00 0.28 C ATOM 134 O3' DA A 5 -8.039 10.829 -6.590 1.00 0.35 O ATOM 135 C2' DA A 5 -6.347 10.968 -4.861 1.00 0.27 C ATOM 136 C1' DA A 5 -5.934 9.800 -3.986 1.00 0.23 C ATOM 137 N9 DA A 5 -4.569 9.990 -3.476 1.00 0.20 N ATOM 138 C8 DA A 5 -3.492 10.516 -4.095 1.00 0.20 C ATOM 139 N7 DA A 5 -2.390 10.584 -3.423 1.00 0.20 N ATOM 140 C5 DA A 5 -2.779 10.032 -2.195 1.00 0.17 C ATOM 141 C6 DA A 5 -2.091 9.794 -1.000 1.00 0.18 C ATOM 142 N6 DA A 5 -0.801 10.078 -0.835 1.00 0.21 N ATOM 143 N1 DA A 5 -2.782 9.237 0.012 1.00 0.19 N ATOM 144 C2 DA A 5 -4.072 8.929 -0.141 1.00 0.20 C ATOM 145 N3 DA A 5 -4.817 9.108 -1.226 1.00 0.19 N ATOM 146 C4 DA A 5 -4.104 9.668 -2.223 1.00 0.18 C ATOM 0 H5' DA A 5 -5.870 7.186 -7.073 1.00 0.28 H new ATOM 0 H5'' DA A 5 -6.447 8.454 -8.136 1.00 0.28 H new ATOM 0 H4' DA A 5 -7.664 8.478 -6.053 1.00 0.27 H new ATOM 0 H3' DA A 5 -6.054 10.761 -6.985 1.00 0.28 H new ATOM 0 H2' DA A 5 -5.530 11.683 -4.959 1.00 0.27 H new ATOM 0 H2'' DA A 5 -7.187 11.503 -4.417 1.00 0.27 H new ATOM 0 H1' DA A 5 -6.593 9.723 -3.121 1.00 0.23 H new ATOM 0 H8 DA A 5 -3.548 10.867 -5.115 1.00 0.20 H new ATOM 0 H61 DA A 5 -0.346 9.885 0.057 1.00 0.21 H new ATOM 0 H62 DA A 5 -0.267 10.489 -1.601 1.00 0.21 H new ATOM 0 H2 DA A 5 -4.564 8.485 0.712 1.00 0.20 H new ATOM 158 P DT A 6 -8.463 12.382 -6.510 1.00 0.40 P ATOM 159 OP1 DT A 6 -9.779 12.537 -7.168 1.00 0.48 O ATOM 160 OP2 DT A 6 -7.315 13.204 -6.957 1.00 0.41 O ATOM 161 O5' DT A 6 -8.662 12.607 -4.927 1.00 0.42 O ATOM 162 C5' DT A 6 -9.692 11.908 -4.220 1.00 0.44 C ATOM 163 C4' DT A 6 -9.674 12.230 -2.730 1.00 0.47 C ATOM 164 O4' DT A 6 -8.438 11.793 -2.128 1.00 0.43 O ATOM 165 C3' DT A 6 -9.811 13.730 -2.493 1.00 0.54 C ATOM 166 O3' DT A 6 -11.046 14.036 -1.839 1.00 0.69 O ATOM 167 C2' DT A 6 -8.638 14.117 -1.635 1.00 0.52 C ATOM 168 C1' DT A 6 -7.913 12.833 -1.280 1.00 0.46 C ATOM 169 N1 DT A 6 -6.453 12.973 -1.457 1.00 0.38 N ATOM 170 C2 DT A 6 -5.647 12.648 -0.383 1.00 0.40 C ATOM 171 O2 DT A 6 -6.102 12.253 0.688 1.00 0.49 O ATOM 172 N3 DT A 6 -4.291 12.791 -0.582 1.00 0.37 N ATOM 173 C4 DT A 6 -3.675 13.222 -1.740 1.00 0.34 C ATOM 174 O4 DT A 6 -2.451 13.304 -1.799 1.00 0.37 O ATOM 175 C5 DT A 6 -4.592 13.539 -2.810 1.00 0.32 C ATOM 176 C7 DT A 6 -4.047 14.039 -4.146 1.00 0.35 C ATOM 177 C6 DT A 6 -5.923 13.407 -2.642 1.00 0.34 C ATOM 0 H5' DT A 6 -9.566 10.835 -4.362 1.00 0.44 H new ATOM 0 H5'' DT A 6 -10.663 12.173 -4.637 1.00 0.44 H new ATOM 0 H4' DT A 6 -10.516 11.706 -2.279 1.00 0.47 H new ATOM 0 H3' DT A 6 -9.818 14.282 -3.433 1.00 0.54 H new ATOM 0 H2' DT A 6 -7.977 14.799 -2.169 1.00 0.52 H new ATOM 0 H2'' DT A 6 -8.971 14.634 -0.735 1.00 0.52 H new ATOM 0 HO3' DT A 6 -11.110 15.003 -1.697 1.00 0.69 H new ATOM 0 H1' DT A 6 -8.076 12.588 -0.230 1.00 0.46 H new ATOM 0 H3 DT A 6 -3.683 12.556 0.203 1.00 0.37 H new ATOM 0 H71 DT A 6 -4.717 13.733 -4.950 1.00 0.35 H new ATOM 0 H72 DT A 6 -3.977 15.127 -4.126 1.00 0.35 H new ATOM 0 H73 DT A 6 -3.058 13.615 -4.317 1.00 0.35 H new ATOM 0 H6 DT A 6 -6.585 13.649 -3.460 1.00 0.34 H new TER 191 DT A 6 ATOM 192 O5' DA B 11 2.171 12.833 6.368 1.00 0.35 O ATOM 193 C5' DA B 11 1.703 12.974 7.713 1.00 0.33 C ATOM 194 C4' DA B 11 0.593 11.974 8.026 1.00 0.24 C ATOM 195 O4' DA B 11 -0.545 12.192 7.163 1.00 0.23 O ATOM 196 C3' DA B 11 1.081 10.547 7.819 1.00 0.20 C ATOM 197 O3' DA B 11 0.997 9.793 9.034 1.00 0.22 O ATOM 198 C2' DA B 11 0.193 9.960 6.755 1.00 0.17 C ATOM 199 C1' DA B 11 -0.731 11.064 6.285 1.00 0.18 C ATOM 200 N9 DA B 11 -0.434 11.439 4.890 1.00 0.19 N ATOM 201 C8 DA B 11 0.755 11.724 4.305 1.00 0.26 C ATOM 202 N7 DA B 11 0.741 12.064 3.060 1.00 0.29 N ATOM 203 C5 DA B 11 -0.625 11.998 2.768 1.00 0.24 C ATOM 204 C6 DA B 11 -1.356 12.240 1.602 1.00 0.27 C ATOM 205 N6 DA B 11 -0.794 12.624 0.456 1.00 0.32 N ATOM 206 N1 DA B 11 -2.688 12.079 1.664 1.00 0.30 N ATOM 207 C2 DA B 11 -3.272 11.703 2.805 1.00 0.31 C ATOM 208 N3 DA B 11 -2.677 11.449 3.964 1.00 0.25 N ATOM 209 C4 DA B 11 -1.344 11.617 3.876 1.00 0.20 C ATOM 0 H5' DA B 11 1.335 13.988 7.867 1.00 0.33 H new ATOM 0 H5'' DA B 11 2.532 12.828 8.405 1.00 0.33 H new ATOM 0 H4' DA B 11 0.304 12.120 9.067 1.00 0.24 H new ATOM 0 H3' DA B 11 2.129 10.524 7.519 1.00 0.20 H new ATOM 0 H2' DA B 11 0.788 9.577 5.926 1.00 0.17 H new ATOM 0 H2'' DA B 11 -0.380 9.121 7.151 1.00 0.17 H new ATOM 0 HO5' DA B 11 1.422 12.952 5.747 1.00 0.35 H new ATOM 0 H1' DA B 11 -1.767 10.725 6.314 1.00 0.18 H new ATOM 0 H8 DA B 11 1.680 11.669 4.860 1.00 0.26 H new ATOM 0 H61 DA B 11 -1.374 12.787 -0.367 1.00 0.32 H new ATOM 0 H62 DA B 11 0.216 12.754 0.402 1.00 0.32 H new ATOM 0 H2 DA B 11 -4.346 11.594 2.782 1.00 0.31 H new ATOM 222 P DT B 12 1.379 8.229 9.062 1.00 0.22 P ATOM 223 OP1 DT B 12 1.487 7.803 10.474 1.00 0.29 O ATOM 224 OP2 DT B 12 2.512 8.007 8.135 1.00 0.27 O ATOM 225 O5' DT B 12 0.066 7.553 8.431 1.00 0.21 O ATOM 226 C5' DT B 12 -1.197 7.671 9.093 1.00 0.18 C ATOM 227 C4' DT B 12 -2.321 7.120 8.229 1.00 0.16 C ATOM 228 O4' DT B 12 -2.500 7.927 7.043 1.00 0.17 O ATOM 229 C3' DT B 12 -1.994 5.701 7.788 1.00 0.16 C ATOM 230 O3' DT B 12 -2.925 4.761 8.324 1.00 0.19 O ATOM 231 C2' DT B 12 -2.051 5.714 6.287 1.00 0.16 C ATOM 232 C1' DT B 12 -2.576 7.075 5.881 1.00 0.14 C ATOM 233 N1 DT B 12 -1.790 7.617 4.757 1.00 0.13 N ATOM 234 C2 DT B 12 -2.481 8.018 3.628 1.00 0.15 C ATOM 235 O2 DT B 12 -3.708 7.968 3.553 1.00 0.21 O ATOM 236 N3 DT B 12 -1.710 8.476 2.582 1.00 0.16 N ATOM 237 C4 DT B 12 -0.332 8.570 2.563 1.00 0.17 C ATOM 238 O4 DT B 12 0.248 8.995 1.568 1.00 0.20 O ATOM 239 C5 DT B 12 0.306 8.135 3.782 1.00 0.17 C ATOM 240 C7 DT B 12 1.828 8.181 3.893 1.00 0.23 C ATOM 241 C6 DT B 12 -0.424 7.683 4.820 1.00 0.15 C ATOM 0 H5' DT B 12 -1.393 8.718 9.326 1.00 0.18 H new ATOM 0 H5'' DT B 12 -1.166 7.134 10.041 1.00 0.18 H new ATOM 0 H4' DT B 12 -3.234 7.133 8.825 1.00 0.16 H new ATOM 0 H3' DT B 12 -1.013 5.394 8.150 1.00 0.16 H new ATOM 0 H2' DT B 12 -1.063 5.538 5.861 1.00 0.16 H new ATOM 0 H2'' DT B 12 -2.703 4.922 5.918 1.00 0.16 H new ATOM 0 H1' DT B 12 -3.608 7.010 5.536 1.00 0.14 H new ATOM 0 H3 DT B 12 -2.204 8.774 1.741 1.00 0.16 H new ATOM 0 H71 DT B 12 2.269 8.037 2.907 1.00 0.23 H new ATOM 0 H72 DT B 12 2.135 9.149 4.290 1.00 0.23 H new ATOM 0 H73 DT B 12 2.168 7.390 4.561 1.00 0.23 H new ATOM 0 H6 DT B 12 0.079 7.366 5.721 1.00 0.15 H new ATOM 254 P DG B 13 -2.744 3.192 8.026 1.00 0.23 P ATOM 255 OP1 DG B 13 -3.502 2.438 9.048 1.00 0.34 O ATOM 256 OP2 DG B 13 -1.301 2.920 7.825 1.00 0.27 O ATOM 257 O5' DG B 13 -3.487 3.023 6.611 1.00 0.22 O ATOM 258 C5' DG B 13 -4.910 3.170 6.508 1.00 0.23 C ATOM 259 C4' DG B 13 -5.495 2.318 5.396 1.00 0.18 C ATOM 260 O4' DG B 13 -4.971 2.719 4.111 1.00 0.16 O ATOM 261 C3' DG B 13 -5.153 0.850 5.607 1.00 0.19 C ATOM 262 O3' DG B 13 -6.323 0.105 5.975 1.00 0.22 O ATOM 263 C2' DG B 13 -4.576 0.373 4.296 1.00 0.19 C ATOM 264 C1' DG B 13 -4.611 1.553 3.343 1.00 0.16 C ATOM 265 N9 DG B 13 -3.307 1.742 2.675 1.00 0.15 N ATOM 266 C8 DG B 13 -2.052 1.549 3.148 1.00 0.15 C ATOM 267 N7 DG B 13 -1.062 1.796 2.348 1.00 0.15 N ATOM 268 C5 DG B 13 -1.738 2.203 1.187 1.00 0.14 C ATOM 269 C6 DG B 13 -1.226 2.614 -0.075 1.00 0.16 C ATOM 270 O6 DG B 13 -0.049 2.692 -0.435 1.00 0.19 O ATOM 271 N1 DG B 13 -2.247 2.939 -0.959 1.00 0.17 N ATOM 272 C2 DG B 13 -3.599 2.876 -0.674 1.00 0.18 C ATOM 273 N2 DG B 13 -4.434 3.199 -1.663 1.00 0.22 N ATOM 274 N3 DG B 13 -4.086 2.492 0.507 1.00 0.17 N ATOM 275 C4 DG B 13 -3.111 2.172 1.386 1.00 0.14 C ATOM 0 H5' DG B 13 -5.153 4.217 6.328 1.00 0.23 H new ATOM 0 H5'' DG B 13 -5.372 2.894 7.456 1.00 0.23 H new ATOM 0 H4' DG B 13 -6.576 2.458 5.417 1.00 0.18 H new ATOM 0 H3' DG B 13 -4.441 0.710 6.420 1.00 0.19 H new ATOM 0 H2' DG B 13 -3.555 0.016 4.431 1.00 0.19 H new ATOM 0 H2'' DG B 13 -5.156 -0.461 3.900 1.00 0.19 H new ATOM 0 H1' DG B 13 -5.342 1.376 2.554 1.00 0.16 H new ATOM 0 H8 DG B 13 -1.882 1.201 4.156 1.00 0.15 H new ATOM 0 H1 DG B 13 -1.978 3.249 -1.893 1.00 0.17 H new ATOM 0 H21 DG B 13 -5.442 3.170 -1.509 1.00 0.22 H new ATOM 0 H22 DG B 13 -4.064 3.475 -2.573 1.00 0.22 H new ATOM 287 P DC B 14 -6.355 -1.502 5.873 1.00 0.22 P ATOM 288 OP1 DC B 14 -7.472 -1.999 6.704 1.00 0.30 O ATOM 289 OP2 DC B 14 -4.985 -2.015 6.092 1.00 0.25 O ATOM 290 O5' DC B 14 -6.738 -1.723 4.329 1.00 0.19 O ATOM 291 C5' DC B 14 -7.933 -1.146 3.796 1.00 0.20 C ATOM 292 C4' DC B 14 -8.110 -1.500 2.327 1.00 0.18 C ATOM 293 O4' DC B 14 -7.066 -0.905 1.527 1.00 0.20 O ATOM 294 C3' DC B 14 -8.056 -3.006 2.139 1.00 0.17 C ATOM 295 O3' DC B 14 -9.327 -3.512 1.723 1.00 0.24 O ATOM 296 C2' DC B 14 -6.997 -3.256 1.099 1.00 0.16 C ATOM 297 C1' DC B 14 -6.438 -1.904 0.698 1.00 0.18 C ATOM 298 N1 DC B 14 -4.969 -1.870 0.859 1.00 0.16 N ATOM 299 C2 DC B 14 -4.211 -1.507 -0.243 1.00 0.18 C ATOM 300 O2 DC B 14 -4.753 -1.215 -1.305 1.00 0.22 O ATOM 301 N3 DC B 14 -2.862 -1.468 -0.111 1.00 0.18 N ATOM 302 C4 DC B 14 -2.272 -1.769 1.049 1.00 0.17 C ATOM 303 N4 DC B 14 -0.943 -1.703 1.137 1.00 0.18 N ATOM 304 C5 DC B 14 -3.044 -2.144 2.191 1.00 0.18 C ATOM 305 C6 DC B 14 -4.384 -2.182 2.053 1.00 0.17 C ATOM 0 H5' DC B 14 -7.898 -0.062 3.910 1.00 0.20 H new ATOM 0 H5'' DC B 14 -8.794 -1.499 4.364 1.00 0.20 H new ATOM 0 H4' DC B 14 -9.079 -1.116 2.009 1.00 0.18 H new ATOM 0 H3' DC B 14 -7.816 -3.518 3.071 1.00 0.17 H new ATOM 0 H2' DC B 14 -6.209 -3.896 1.497 1.00 0.16 H new ATOM 0 H2'' DC B 14 -7.419 -3.770 0.235 1.00 0.16 H new ATOM 0 H1' DC B 14 -6.649 -1.709 -0.354 1.00 0.18 H new ATOM 0 H41 DC B 14 -0.478 -1.930 2.016 1.00 0.18 H new ATOM 0 H42 DC B 14 -0.391 -1.426 0.325 1.00 0.18 H new ATOM 0 H5 DC B 14 -2.571 -2.388 3.131 1.00 0.18 H new ATOM 0 H6 DC B 14 -5.001 -2.462 2.894 1.00 0.17 H new ATOM 317 P DA B 15 -9.527 -5.080 1.430 1.00 0.26 P ATOM 318 OP1 DA B 15 -10.962 -5.403 1.598 1.00 0.34 O ATOM 319 OP2 DA B 15 -8.507 -5.833 2.195 1.00 0.26 O ATOM 320 O5' DA B 15 -9.169 -5.180 -0.134 1.00 0.25 O ATOM 321 C5' DA B 15 -9.917 -4.421 -1.090 1.00 0.28 C ATOM 322 C4' DA B 15 -9.772 -4.977 -2.503 1.00 0.27 C ATOM 323 O4' DA B 15 -8.399 -4.921 -2.946 1.00 0.25 O ATOM 324 C3' DA B 15 -10.228 -6.425 -2.563 1.00 0.29 C ATOM 325 O3' DA B 15 -11.497 -6.537 -3.218 1.00 0.35 O ATOM 326 C2' DA B 15 -9.154 -7.156 -3.323 1.00 0.27 C ATOM 327 C1' DA B 15 -8.031 -6.167 -3.570 1.00 0.24 C ATOM 328 N9 DA B 15 -6.764 -6.672 -3.018 1.00 0.20 N ATOM 329 C8 DA B 15 -6.538 -7.359 -1.874 1.00 0.20 C ATOM 330 N7 DA B 15 -5.321 -7.701 -1.615 1.00 0.19 N ATOM 331 C5 DA B 15 -4.642 -7.180 -2.722 1.00 0.17 C ATOM 332 C6 DA B 15 -3.295 -7.183 -3.095 1.00 0.17 C ATOM 333 N6 DA B 15 -2.338 -7.736 -2.353 1.00 0.20 N ATOM 334 N1 DA B 15 -2.971 -6.579 -4.253 1.00 0.19 N ATOM 335 C2 DA B 15 -3.915 -6.002 -5.000 1.00 0.20 C ATOM 336 N3 DA B 15 -5.217 -5.940 -4.742 1.00 0.20 N ATOM 337 C4 DA B 15 -5.515 -6.552 -3.580 1.00 0.18 C ATOM 0 H5' DA B 15 -9.581 -3.384 -1.072 1.00 0.28 H new ATOM 0 H5'' DA B 15 -10.970 -4.420 -0.808 1.00 0.28 H new ATOM 0 H4' DA B 15 -10.394 -4.361 -3.152 1.00 0.27 H new ATOM 0 H3' DA B 15 -10.366 -6.845 -1.567 1.00 0.29 H new ATOM 0 H2' DA B 15 -8.794 -8.013 -2.753 1.00 0.27 H new ATOM 0 H2'' DA B 15 -9.543 -7.541 -4.266 1.00 0.27 H new ATOM 0 H1' DA B 15 -7.883 -6.023 -4.640 1.00 0.24 H new ATOM 0 H8 DA B 15 -7.346 -7.611 -1.203 1.00 0.20 H new ATOM 0 H61 DA B 15 -1.369 -7.712 -2.670 1.00 0.20 H new ATOM 0 H62 DA B 15 -2.574 -8.184 -1.468 1.00 0.20 H new ATOM 0 H2 DA B 15 -3.584 -5.534 -5.915 1.00 0.20 H new ATOM 349 P DT B 16 -12.052 -7.972 -3.698 1.00 0.40 P ATOM 350 OP1 DT B 16 -13.454 -7.802 -4.137 1.00 0.48 O ATOM 351 OP2 DT B 16 -11.721 -8.972 -2.658 1.00 0.41 O ATOM 352 O5' DT B 16 -11.151 -8.275 -4.998 1.00 0.42 O ATOM 353 C5' DT B 16 -11.247 -7.440 -6.157 1.00 0.44 C ATOM 354 C4' DT B 16 -10.275 -7.876 -7.249 1.00 0.47 C ATOM 355 O4' DT B 16 -8.909 -7.749 -6.801 1.00 0.43 O ATOM 356 C3' DT B 16 -10.510 -9.330 -7.641 1.00 0.53 C ATOM 357 O3' DT B 16 -10.986 -9.428 -8.987 1.00 0.69 O ATOM 358 C2' DT B 16 -9.178 -10.015 -7.493 1.00 0.51 C ATOM 359 C1' DT B 16 -8.169 -8.937 -7.142 1.00 0.45 C ATOM 360 N1 DT B 16 -7.301 -9.358 -6.024 1.00 0.38 N ATOM 361 C2 DT B 16 -5.934 -9.291 -6.220 1.00 0.40 C ATOM 362 O2 DT B 16 -5.437 -8.898 -7.274 1.00 0.49 O ATOM 363 N3 DT B 16 -5.151 -9.691 -5.159 1.00 0.36 N ATOM 364 C4 DT B 16 -5.602 -10.146 -3.936 1.00 0.33 C ATOM 365 O4 DT B 16 -4.804 -10.471 -3.061 1.00 0.36 O ATOM 366 C5 DT B 16 -7.043 -10.184 -3.817 1.00 0.32 C ATOM 367 C7 DT B 16 -7.679 -10.677 -2.520 1.00 0.35 C ATOM 368 C6 DT B 16 -7.832 -9.797 -4.840 1.00 0.33 C ATOM 0 H5' DT B 16 -11.042 -6.406 -5.879 1.00 0.44 H new ATOM 0 H5'' DT B 16 -12.266 -7.470 -6.544 1.00 0.44 H new ATOM 0 H4' DT B 16 -10.448 -7.228 -8.108 1.00 0.47 H new ATOM 0 H3' DT B 16 -11.270 -9.793 -7.012 1.00 0.53 H new ATOM 0 H2' DT B 16 -9.219 -10.776 -6.713 1.00 0.51 H new ATOM 0 H2'' DT B 16 -8.898 -10.521 -8.417 1.00 0.51 H new ATOM 0 HO3' DT B 16 -11.128 -10.370 -9.216 1.00 0.69 H new ATOM 0 H1' DT B 16 -7.512 -8.747 -7.991 1.00 0.45 H new ATOM 0 H3 DT B 16 -4.140 -9.647 -5.290 1.00 0.36 H new ATOM 0 H71 DT B 16 -8.637 -10.179 -2.372 1.00 0.35 H new ATOM 0 H72 DT B 16 -7.836 -11.754 -2.578 1.00 0.35 H new ATOM 0 H73 DT B 16 -7.019 -10.451 -1.682 1.00 0.35 H new ATOM 0 H6 DT B 16 -8.905 -9.834 -4.723 1.00 0.33 H new TER 382 DT B 16 HETATM 383 C1 XR2 A 21 1.273 -3.376 -3.527 1.00 0.13 C HETATM 384 C2 XR2 A 21 1.288 -2.881 -4.821 1.00 0.12 C HETATM 385 C3 XR2 A 21 0.109 -2.699 -5.524 1.00 0.12 C HETATM 386 C4 XR2 A 21 -1.100 -3.023 -4.917 1.00 0.13 C HETATM 387 C12 XR2 A 21 -1.123 -3.527 -3.611 1.00 0.13 C HETATM 388 C11 XR2 A 21 0.072 -3.706 -2.914 1.00 0.13 C HETATM 389 N5 XR2 A 21 -2.331 -3.815 -3.097 1.00 0.15 N HETATM 390 N10 XR2 A 21 0.017 -4.206 -1.635 1.00 0.14 N HETATM 391 C13 XR2 A 21 -2.351 -4.299 -1.843 1.00 0.15 C HETATM 392 C14 XR2 A 21 -1.207 -4.509 -1.081 1.00 0.15 C HETATM 393 C6 XR2 A 21 -3.605 -4.600 -1.304 1.00 0.17 C HETATM 394 C7 XR2 A 21 -3.716 -5.111 -0.009 1.00 0.19 C HETATM 395 C8 XR2 A 21 -2.565 -5.317 0.750 1.00 0.19 C HETATM 396 C9 XR2 A 21 -1.334 -5.029 0.242 1.00 0.17 C HETATM 397 C9A XR2 A 21 -0.091 -5.280 1.097 1.00 0.21 C HETATM 398 C XR2 A 21 2.606 -3.497 -2.821 1.00 0.15 C HETATM 399 O XR2 A 21 2.756 -4.282 -1.887 1.00 0.20 O HETATM 400 N XR2 A 21 3.471 -2.533 -3.052 1.00 0.15 N HETATM 401 CA XR2 A 21 4.335 -1.975 -1.965 1.00 0.19 C HETATM 402 CB XR2 A 21 3.368 -1.510 -0.866 1.00 0.20 C HETATM 403 NG XR2 A 21 2.617 -0.350 -1.449 1.00 0.18 N HETATM 404 CD XR2 A 21 2.899 0.838 -0.586 1.00 0.24 C HETATM 405 N' XR2 A 21 1.673 3.872 3.246 1.00 0.15 N HETATM 406 C' XR2 A 21 1.422 4.970 2.568 1.00 0.15 C HETATM 407 O' XR2 A 21 2.325 5.632 2.062 1.00 0.19 O HETATM 408 C1' XR2 A 21 -0.019 5.181 2.156 1.00 0.12 C HETATM 409 C2' XR2 A 21 -0.997 4.797 3.062 1.00 0.12 C HETATM 410 C3' XR2 A 21 -2.342 4.915 2.747 1.00 0.13 C HETATM 411 C4' XR2 A 21 -2.704 5.430 1.503 1.00 0.13 C HETATM 412 CCX XR2 A 21 -1.721 5.823 0.586 1.00 0.12 C HETATM 413 N5' XR2 A 21 -2.154 6.310 -0.590 1.00 0.14 N HETATM 414 CDX XR2 A 21 -1.210 6.687 -1.469 1.00 0.14 C HETATM 415 CEX XR2 A 21 0.154 6.598 -1.218 1.00 0.14 C HETATM 416 NAX XR2 A 21 0.568 6.097 -0.004 1.00 0.13 N HETATM 417 CBX XR2 A 21 -0.372 5.698 0.918 1.00 0.12 C HETATM 418 C9' XR2 A 21 1.078 7.027 -2.218 1.00 0.16 C HETATM 419 C8' XR2 A 21 0.624 7.519 -3.404 1.00 0.17 C HETATM 420 C7' XR2 A 21 -0.743 7.615 -3.660 1.00 0.17 C HETATM 421 C6' XR2 A 21 -1.656 7.195 -2.693 1.00 0.16 C HETATM 422 C9X XR2 A 21 2.584 6.951 -1.963 1.00 0.19 C HETATM 423 CA' XR2 A 21 2.910 3.065 3.005 1.00 0.19 C HETATM 424 CB' XR2 A 21 2.895 2.722 1.509 1.00 0.20 C HETATM 425 NG' XR2 A 21 1.737 1.790 1.316 1.00 0.18 N HETATM 426 CD' XR2 A 21 2.291 0.503 0.789 1.00 0.24 C HETATM 0 HG2' XR2 A 21 1.246 1.637 2.197 1.00 0.18 H new HETATM 0 HG1' XR2 A 21 1.061 2.186 0.663 1.00 0.18 H new HETATM 0 HD2' XR2 A 21 1.509 -0.251 0.697 1.00 0.24 H new HETATM 0 HD1' XR2 A 21 3.047 0.098 1.462 1.00 0.24 H new HETATM 0 HB2' XR2 A 21 2.779 3.620 0.903 1.00 0.20 H new HETATM 0 HB1' XR2 A 21 3.830 2.252 1.206 1.00 0.20 H new HETATM 0 HA2' XR2 A 21 3.804 3.630 3.268 1.00 0.19 H new HETATM 0 HA1' XR2 A 21 2.913 2.161 3.614 1.00 0.19 H new HETATM 0 H93' XR2 A 21 2.838 7.562 -1.097 1.00 0.19 H new HETATM 0 H92' XR2 A 21 2.869 5.916 -1.773 1.00 0.19 H new HETATM 0 H91' XR2 A 21 3.120 7.321 -2.837 1.00 0.19 H new HETATM 0 H10' XR2 A 21 1.563 6.022 0.210 1.00 0.13 H new HETATM 0 HN' XR2 A 21 1.008 3.562 3.954 1.00 0.15 H new HETATM 0 HN XR2 A 21 3.555 -2.156 -3.996 1.00 0.15 H new HETATM 0 HG2 XR2 A 21 2.913 -0.176 -2.409 1.00 0.18 H new HETATM 0 HG1 XR2 A 21 1.616 -0.546 -1.476 1.00 0.18 H new HETATM 0 HD2 XR2 A 21 3.971 1.020 -0.507 1.00 0.24 H new HETATM 0 HD1 XR2 A 21 2.452 1.741 -1.003 1.00 0.24 H new HETATM 0 HB2 XR2 A 21 2.688 -2.312 -0.578 1.00 0.20 H new HETATM 0 HB1 XR2 A 21 3.910 -1.214 0.032 1.00 0.20 H new HETATM 0 HA2 XR2 A 21 5.025 -2.729 -1.587 1.00 0.19 H new HETATM 0 HA1 XR2 A 21 4.940 -1.145 -2.332 1.00 0.19 H new HETATM 0 H93 XR2 A 21 0.556 -6.001 0.596 1.00 0.21 H new HETATM 0 H92 XR2 A 21 0.449 -4.344 1.237 1.00 0.21 H new HETATM 0 H91 XR2 A 21 -0.391 -5.675 2.068 1.00 0.21 H new HETATM 0 H8' XR2 A 21 1.338 7.842 -4.162 1.00 0.17 H new HETATM 0 H8 XR2 A 21 -2.651 -5.713 1.762 1.00 0.19 H new HETATM 0 H7' XR2 A 21 -1.096 8.016 -4.610 1.00 0.17 H new HETATM 0 H7 XR2 A 21 -4.696 -5.347 0.405 1.00 0.19 H new HETATM 0 H6' XR2 A 21 -2.725 7.263 -2.893 1.00 0.16 H new HETATM 0 H6 XR2 A 21 -4.503 -4.435 -1.899 1.00 0.17 H new HETATM 0 H4' XR2 A 21 -3.758 5.527 1.243 1.00 0.13 H new HETATM 0 H4 XR2 A 21 -2.034 -2.884 -5.461 1.00 0.13 H new HETATM 0 H3' XR2 A 21 -3.106 4.609 3.462 1.00 0.13 H new HETATM 0 H3 XR2 A 21 0.128 -2.307 -6.541 1.00 0.12 H new HETATM 0 H2' XR2 A 21 -0.704 4.398 4.033 1.00 0.12 H new HETATM 0 H2 XR2 A 21 2.239 -2.632 -5.291 1.00 0.12 H new HETATM 0 H10 XR2 A 21 0.874 -4.351 -1.101 1.00 0.14 H new