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 40:sc= 1.12 USER MOD Single : A 2 DT C7 :methyl -30:sc= -0.44 (180deg=-2.43) USER MOD Single : A 6 DT C7 :methyl 150:sc= -0.401 (180deg=-0.401) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 11 DA O5' : rot 42:sc= 1.1 USER MOD Single : B 12 DT C7 :methyl -30:sc= -0.521 (180deg=-2.45) USER MOD Single : B 16 DT C7 :methyl 150:sc= -0.41 (180deg=-0.41) USER MOD Single : B 16 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 4.074 -11.723 -5.744 1.00 0.47 O ATOM 2 C5' DA A 1 4.623 -11.807 -7.061 1.00 0.42 C ATOM 3 C4' DA A 1 4.235 -10.598 -7.908 1.00 0.34 C ATOM 4 O4' DA A 1 2.797 -10.496 -8.017 1.00 0.33 O ATOM 5 C3' DA A 1 4.759 -9.309 -7.287 1.00 0.32 C ATOM 6 O3' DA A 1 5.702 -8.670 -8.157 1.00 0.37 O ATOM 7 C2' DA A 1 3.552 -8.441 -7.063 1.00 0.28 C ATOM 8 C1' DA A 1 2.334 -9.267 -7.420 1.00 0.28 C ATOM 9 N9 DA A 1 1.511 -9.547 -6.229 1.00 0.28 N ATOM 10 C8 DA A 1 1.884 -9.966 -4.996 1.00 0.32 C ATOM 11 N7 DA A 1 0.952 -10.182 -4.131 1.00 0.34 N ATOM 12 C5 DA A 1 -0.193 -9.869 -4.870 1.00 0.31 C ATOM 13 C6 DA A 1 -1.554 -9.881 -4.556 1.00 0.34 C ATOM 14 N6 DA A 1 -2.021 -10.245 -3.363 1.00 0.40 N ATOM 15 N1 DA A 1 -2.415 -9.512 -5.520 1.00 0.38 N ATOM 16 C2 DA A 1 -1.966 -9.153 -6.725 1.00 0.38 C ATOM 17 N3 DA A 1 -0.702 -9.107 -7.128 1.00 0.34 N ATOM 18 C4 DA A 1 0.140 -9.480 -6.146 1.00 0.29 C ATOM 0 H5' DA A 1 4.273 -12.719 -7.545 1.00 0.42 H new ATOM 0 H5'' DA A 1 5.709 -11.876 -7.000 1.00 0.42 H new ATOM 0 H4' DA A 1 4.676 -10.736 -8.895 1.00 0.34 H new ATOM 0 H3' DA A 1 5.287 -9.500 -6.353 1.00 0.32 H new ATOM 0 H2' DA A 1 3.503 -8.111 -6.025 1.00 0.28 H new ATOM 0 H2'' DA A 1 3.603 -7.544 -7.680 1.00 0.28 H new ATOM 0 HO5' DA A 1 3.159 -11.374 -5.792 1.00 0.47 H new ATOM 0 H1' DA A 1 1.705 -8.716 -8.119 1.00 0.28 H new ATOM 0 H8 DA A 1 2.924 -10.114 -4.746 1.00 0.32 H new ATOM 0 H61 DA A 1 -3.025 -10.236 -3.184 1.00 0.40 H new ATOM 0 H62 DA A 1 -1.374 -10.532 -2.628 1.00 0.40 H new ATOM 0 H2 DA A 1 -2.713 -8.869 -7.451 1.00 0.38 H new ATOM 31 P DT A 2 6.344 -7.243 -7.773 1.00 0.45 P ATOM 32 OP1 DT A 2 7.493 -6.996 -8.672 1.00 0.61 O ATOM 33 OP2 DT A 2 6.532 -7.195 -6.305 1.00 0.56 O ATOM 34 O5' DT A 2 5.166 -6.228 -8.169 1.00 0.36 O ATOM 35 C5' DT A 2 4.728 -6.122 -9.527 1.00 0.33 C ATOM 36 C4' DT A 2 3.478 -5.262 -9.633 1.00 0.25 C ATOM 37 O4' DT A 2 2.358 -5.901 -8.979 1.00 0.22 O ATOM 38 C3' DT A 2 3.712 -3.917 -8.965 1.00 0.22 C ATOM 39 O3' DT A 2 3.655 -2.848 -9.907 1.00 0.23 O ATOM 40 C2' DT A 2 2.632 -3.782 -7.932 1.00 0.21 C ATOM 41 C1' DT A 2 1.697 -4.956 -8.113 1.00 0.19 C ATOM 42 N1 DT A 2 1.364 -5.554 -6.806 1.00 0.16 N ATOM 43 C2 DT A 2 0.027 -5.708 -6.495 1.00 0.17 C ATOM 44 O2 DT A 2 -0.873 -5.406 -7.278 1.00 0.23 O ATOM 45 N3 DT A 2 -0.244 -6.223 -5.246 1.00 0.18 N ATOM 46 C4 DT A 2 0.686 -6.594 -4.295 1.00 0.19 C ATOM 47 O4 DT A 2 0.324 -7.042 -3.211 1.00 0.24 O ATOM 48 C5 DT A 2 2.057 -6.402 -4.707 1.00 0.19 C ATOM 49 C7 DT A 2 3.188 -6.766 -3.747 1.00 0.26 C ATOM 50 C6 DT A 2 2.348 -5.900 -5.924 1.00 0.17 C ATOM 0 H5' DT A 2 4.524 -7.116 -9.925 1.00 0.33 H new ATOM 0 H5'' DT A 2 5.523 -5.691 -10.136 1.00 0.33 H new ATOM 0 H4' DT A 2 3.257 -5.127 -10.692 1.00 0.25 H new ATOM 0 H3' DT A 2 4.705 -3.868 -8.518 1.00 0.22 H new ATOM 0 H2' DT A 2 3.057 -3.779 -6.928 1.00 0.21 H new ATOM 0 H2'' DT A 2 2.097 -2.840 -8.055 1.00 0.21 H new ATOM 0 H1' DT A 2 0.755 -4.642 -8.562 1.00 0.19 H new ATOM 0 H3 DT A 2 -1.227 -6.342 -5.000 1.00 0.18 H new ATOM 0 H71 DT A 2 2.850 -6.632 -2.719 1.00 0.26 H new ATOM 0 H72 DT A 2 3.476 -7.806 -3.902 1.00 0.26 H new ATOM 0 H73 DT A 2 4.046 -6.120 -3.934 1.00 0.26 H new ATOM 0 H6 DT A 2 3.382 -5.769 -6.208 1.00 0.17 H new ATOM 63 P DG A 3 3.909 -1.336 -9.424 1.00 0.23 P ATOM 64 OP1 DG A 3 4.253 -0.525 -10.612 1.00 0.27 O ATOM 65 OP2 DG A 3 4.823 -1.366 -8.258 1.00 0.27 O ATOM 66 O5' DG A 3 2.453 -0.892 -8.907 1.00 0.23 O ATOM 67 C5' DG A 3 1.361 -0.753 -9.826 1.00 0.25 C ATOM 68 C4' DG A 3 0.352 0.282 -9.361 1.00 0.25 C ATOM 69 O4' DG A 3 -0.250 -0.115 -8.108 1.00 0.23 O ATOM 70 C3' DG A 3 1.024 1.631 -9.155 1.00 0.28 C ATOM 71 O3' DG A 3 0.625 2.555 -10.177 1.00 0.35 O ATOM 72 C2' DG A 3 0.600 2.091 -7.782 1.00 0.26 C ATOM 73 C1' DG A 3 -0.303 1.013 -7.211 1.00 0.23 C ATOM 74 N9 DG A 3 0.118 0.634 -5.849 1.00 0.20 N ATOM 75 C8 DG A 3 1.359 0.531 -5.329 1.00 0.20 C ATOM 76 N7 DG A 3 1.469 0.175 -4.086 1.00 0.19 N ATOM 77 C5 DG A 3 0.121 0.026 -3.723 1.00 0.18 C ATOM 78 C6 DG A 3 -0.458 -0.348 -2.478 1.00 0.18 C ATOM 79 O6 DG A 3 0.111 -0.614 -1.417 1.00 0.20 O ATOM 80 N1 DG A 3 -1.845 -0.377 -2.548 1.00 0.20 N ATOM 81 C2 DG A 3 -2.593 -0.080 -3.675 1.00 0.21 C ATOM 82 N2 DG A 3 -3.919 -0.141 -3.546 1.00 0.24 N ATOM 83 N3 DG A 3 -2.055 0.272 -4.844 1.00 0.20 N ATOM 84 C4 DG A 3 -0.707 0.305 -4.801 1.00 0.18 C ATOM 0 H5' DG A 3 0.864 -1.715 -9.946 1.00 0.25 H new ATOM 0 H5'' DG A 3 1.746 -0.469 -10.805 1.00 0.25 H new ATOM 0 H4' DG A 3 -0.413 0.359 -10.133 1.00 0.25 H new ATOM 0 H3' DG A 3 2.110 1.564 -9.222 1.00 0.28 H new ATOM 0 H2' DG A 3 1.469 2.245 -7.142 1.00 0.26 H new ATOM 0 H2'' DG A 3 0.074 3.044 -7.840 1.00 0.26 H new ATOM 0 H1' DG A 3 -1.326 1.380 -7.127 1.00 0.23 H new ATOM 0 H8 DG A 3 2.233 0.738 -5.928 1.00 0.20 H new ATOM 0 H1 DG A 3 -2.353 -0.638 -1.703 1.00 0.20 H new ATOM 0 H21 DG A 3 -4.519 0.068 -4.344 1.00 0.24 H new ATOM 0 H22 DG A 3 -4.333 -0.397 -2.649 1.00 0.24 H new ATOM 96 P DC A 4 0.834 4.141 -9.996 1.00 0.36 P ATOM 97 OP1 DC A 4 0.747 4.777 -11.328 1.00 0.45 O ATOM 98 OP2 DC A 4 2.025 4.365 -9.146 1.00 0.38 O ATOM 99 O5' DC A 4 -0.472 4.547 -9.156 1.00 0.31 O ATOM 100 C5' DC A 4 -1.773 4.219 -9.650 1.00 0.31 C ATOM 101 C4' DC A 4 -2.859 4.670 -8.687 1.00 0.27 C ATOM 102 O4' DC A 4 -2.779 3.938 -7.445 1.00 0.30 O ATOM 103 C3' DC A 4 -2.706 6.149 -8.381 1.00 0.24 C ATOM 104 O3' DC A 4 -3.809 6.894 -8.903 1.00 0.28 O ATOM 105 C2' DC A 4 -2.630 6.254 -6.882 1.00 0.29 C ATOM 106 C1' DC A 4 -2.740 4.847 -6.328 1.00 0.29 C ATOM 107 N1 DC A 4 -1.599 4.538 -5.440 1.00 0.28 N ATOM 108 C2 DC A 4 -1.883 4.115 -4.151 1.00 0.31 C ATOM 109 O2 DC A 4 -3.046 4.005 -3.773 1.00 0.35 O ATOM 110 N3 DC A 4 -0.847 3.817 -3.328 1.00 0.30 N ATOM 111 C4 DC A 4 0.419 3.927 -3.745 1.00 0.27 C ATOM 112 N4 DC A 4 1.407 3.611 -2.906 1.00 0.27 N ATOM 113 C5 DC A 4 0.722 4.364 -5.071 1.00 0.26 C ATOM 114 C6 DC A 4 -0.313 4.658 -5.881 1.00 0.26 C ATOM 0 H5' DC A 4 -1.845 3.142 -9.804 1.00 0.31 H new ATOM 0 H5'' DC A 4 -1.926 4.691 -10.621 1.00 0.31 H new ATOM 0 H4' DC A 4 -3.822 4.481 -9.161 1.00 0.27 H new ATOM 0 H3' DC A 4 -1.813 6.565 -8.848 1.00 0.24 H new ATOM 0 H2' DC A 4 -1.691 6.716 -6.576 1.00 0.29 H new ATOM 0 H2'' DC A 4 -3.434 6.882 -6.499 1.00 0.29 H new ATOM 0 H1' DC A 4 -3.646 4.749 -5.729 1.00 0.29 H new ATOM 0 H41 DC A 4 2.378 3.689 -3.209 1.00 0.27 H new ATOM 0 H42 DC A 4 1.191 3.291 -1.962 1.00 0.27 H new ATOM 0 H5 DC A 4 1.743 4.455 -5.411 1.00 0.26 H new ATOM 0 H6 DC A 4 -0.123 4.992 -6.890 1.00 0.26 H new ATOM 126 P DA A 5 -3.894 8.486 -8.694 1.00 0.28 P ATOM 127 OP1 DA A 5 -4.757 9.048 -9.757 1.00 0.37 O ATOM 128 OP2 DA A 5 -2.522 9.007 -8.506 1.00 0.29 O ATOM 129 O5' DA A 5 -4.679 8.601 -7.294 1.00 0.28 O ATOM 130 C5' DA A 5 -5.994 8.050 -7.165 1.00 0.31 C ATOM 131 C4' DA A 5 -6.767 8.673 -6.009 1.00 0.32 C ATOM 132 O4' DA A 5 -6.119 8.410 -4.747 1.00 0.30 O ATOM 133 C3' DA A 5 -6.876 10.177 -6.182 1.00 0.33 C ATOM 134 O3' DA A 5 -8.204 10.559 -6.561 1.00 0.42 O ATOM 135 C2' DA A 5 -6.499 10.764 -4.851 1.00 0.33 C ATOM 136 C1' DA A 5 -6.055 9.619 -3.963 1.00 0.29 C ATOM 137 N9 DA A 5 -4.691 9.844 -3.464 1.00 0.25 N ATOM 138 C8 DA A 5 -3.628 10.383 -4.098 1.00 0.25 C ATOM 139 N7 DA A 5 -2.523 10.483 -3.434 1.00 0.24 N ATOM 140 C5 DA A 5 -2.892 9.940 -2.197 1.00 0.21 C ATOM 141 C6 DA A 5 -2.192 9.733 -1.003 1.00 0.20 C ATOM 142 N6 DA A 5 -0.906 10.044 -0.852 1.00 0.24 N ATOM 143 N1 DA A 5 -2.864 9.177 0.021 1.00 0.22 N ATOM 144 C2 DA A 5 -4.148 8.840 -0.118 1.00 0.25 C ATOM 145 N3 DA A 5 -4.904 8.989 -1.200 1.00 0.26 N ATOM 146 C4 DA A 5 -4.211 9.549 -2.210 1.00 0.23 C ATOM 0 H5' DA A 5 -5.922 6.973 -7.013 1.00 0.31 H new ATOM 0 H5'' DA A 5 -6.544 8.205 -8.093 1.00 0.31 H new ATOM 0 H4' DA A 5 -7.760 8.224 -6.011 1.00 0.32 H new ATOM 0 H3' DA A 5 -6.223 10.538 -6.977 1.00 0.33 H new ATOM 0 H2' DA A 5 -5.698 11.494 -4.966 1.00 0.33 H new ATOM 0 H2'' DA A 5 -7.346 11.288 -4.408 1.00 0.33 H new ATOM 0 H1' DA A 5 -6.706 9.541 -3.092 1.00 0.29 H new ATOM 0 H8 DA A 5 -3.698 10.718 -5.122 1.00 0.25 H new ATOM 0 H61 DA A 5 -0.441 9.873 0.040 1.00 0.24 H new ATOM 0 H62 DA A 5 -0.386 10.453 -1.628 1.00 0.24 H new ATOM 0 H2 DA A 5 -4.625 8.397 0.744 1.00 0.25 H new ATOM 158 P DT A 6 -8.662 12.105 -6.509 1.00 0.47 P ATOM 159 OP1 DT A 6 -9.991 12.215 -7.148 1.00 0.58 O ATOM 160 OP2 DT A 6 -7.540 12.941 -6.993 1.00 0.48 O ATOM 161 O5' DT A 6 -8.840 12.361 -4.929 1.00 0.49 O ATOM 162 C5' DT A 6 -9.860 11.674 -4.195 1.00 0.54 C ATOM 163 C4' DT A 6 -9.885 12.101 -2.731 1.00 0.58 C ATOM 164 O4' DT A 6 -8.656 11.737 -2.071 1.00 0.53 O ATOM 165 C3' DT A 6 -10.062 13.610 -2.605 1.00 0.64 C ATOM 166 O3' DT A 6 -11.289 13.928 -1.942 1.00 0.78 O ATOM 167 C2' DT A 6 -8.882 14.094 -1.809 1.00 0.63 C ATOM 168 C1' DT A 6 -8.150 12.858 -1.323 1.00 0.55 C ATOM 169 N1 DT A 6 -6.689 12.990 -1.495 1.00 0.47 N ATOM 170 C2 DT A 6 -5.897 12.752 -0.390 1.00 0.48 C ATOM 171 O2 DT A 6 -6.369 12.467 0.709 1.00 0.56 O ATOM 172 N3 DT A 6 -4.537 12.864 -0.586 1.00 0.45 N ATOM 173 C4 DT A 6 -3.906 13.191 -1.771 1.00 0.42 C ATOM 174 O4 DT A 6 -2.682 13.252 -1.827 1.00 0.44 O ATOM 175 C5 DT A 6 -4.811 13.427 -2.872 1.00 0.43 C ATOM 176 C7 DT A 6 -4.248 13.823 -4.236 1.00 0.48 C ATOM 177 C6 DT A 6 -6.144 13.319 -2.707 1.00 0.44 C ATOM 0 H5' DT A 6 -9.692 10.599 -4.258 1.00 0.54 H new ATOM 0 H5'' DT A 6 -10.831 11.872 -4.649 1.00 0.54 H new ATOM 0 H4' DT A 6 -10.726 11.590 -2.262 1.00 0.58 H new ATOM 0 H3' DT A 6 -10.108 14.089 -3.583 1.00 0.64 H new ATOM 0 H2' DT A 6 -8.229 14.715 -2.423 1.00 0.63 H new ATOM 0 H2'' DT A 6 -9.207 14.707 -0.969 1.00 0.63 H new ATOM 0 HO3' DT A 6 -11.380 14.901 -1.871 1.00 0.78 H new ATOM 0 H1' DT A 6 -8.323 12.718 -0.256 1.00 0.55 H new ATOM 0 H3 DT A 6 -3.939 12.689 0.221 1.00 0.45 H new ATOM 0 H71 DT A 6 -4.909 13.458 -5.022 1.00 0.48 H new ATOM 0 H72 DT A 6 -4.175 14.909 -4.298 1.00 0.48 H new ATOM 0 H73 DT A 6 -3.258 13.385 -4.362 1.00 0.48 H new ATOM 0 H6 DT A 6 -6.797 13.496 -3.549 1.00 0.44 H new TER 191 DT A 6 ATOM 192 O5' DA B 11 2.081 13.014 6.292 1.00 0.46 O ATOM 193 C5' DA B 11 1.596 13.085 7.636 1.00 0.42 C ATOM 194 C4' DA B 11 0.516 12.039 7.898 1.00 0.33 C ATOM 195 O4' DA B 11 -0.599 12.227 6.998 1.00 0.33 O ATOM 196 C3' DA B 11 1.063 10.632 7.694 1.00 0.33 C ATOM 197 O3' DA B 11 1.023 9.886 8.917 1.00 0.37 O ATOM 198 C2' DA B 11 0.189 10.000 6.645 1.00 0.29 C ATOM 199 C1' DA B 11 -0.762 11.071 6.151 1.00 0.28 C ATOM 200 N9 DA B 11 -0.487 11.418 4.743 1.00 0.28 N ATOM 201 C8 DA B 11 0.694 11.666 4.125 1.00 0.32 C ATOM 202 N7 DA B 11 0.657 11.995 2.878 1.00 0.35 N ATOM 203 C5 DA B 11 -0.717 11.965 2.621 1.00 0.31 C ATOM 204 C6 DA B 11 -1.470 12.218 1.472 1.00 0.34 C ATOM 205 N6 DA B 11 -0.926 12.578 0.311 1.00 0.39 N ATOM 206 N1 DA B 11 -2.805 12.094 1.568 1.00 0.38 N ATOM 207 C2 DA B 11 -3.370 11.743 2.726 1.00 0.38 C ATOM 208 N3 DA B 11 -2.753 11.482 3.872 1.00 0.34 N ATOM 209 C4 DA B 11 -1.418 11.612 3.750 1.00 0.29 C ATOM 0 H5' DA B 11 1.194 14.080 7.826 1.00 0.42 H new ATOM 0 H5'' DA B 11 2.423 12.937 8.330 1.00 0.42 H new ATOM 0 H4' DA B 11 0.188 12.159 8.930 1.00 0.33 H new ATOM 0 H3' DA B 11 2.107 10.650 7.381 1.00 0.33 H new ATOM 0 H2' DA B 11 0.792 9.612 5.824 1.00 0.29 H new ATOM 0 H2'' DA B 11 -0.363 9.157 7.061 1.00 0.29 H new ATOM 0 HO5' DA B 11 1.327 12.886 5.679 1.00 0.46 H new ATOM 0 H1' DA B 11 -1.788 10.706 6.196 1.00 0.28 H new ATOM 0 H8 DA B 11 1.631 11.591 4.657 1.00 0.32 H new ATOM 0 H61 DA B 11 -1.521 12.751 -0.499 1.00 0.39 H new ATOM 0 H62 DA B 11 0.086 12.680 0.232 1.00 0.39 H new ATOM 0 H2 DA B 11 -4.447 11.663 2.731 1.00 0.38 H new ATOM 222 P DT B 12 1.467 8.338 8.956 1.00 0.45 P ATOM 223 OP1 DT B 12 1.628 7.938 10.371 1.00 0.60 O ATOM 224 OP2 DT B 12 2.584 8.147 8.003 1.00 0.55 O ATOM 225 O5' DT B 12 0.167 7.602 8.369 1.00 0.35 O ATOM 226 C5' DT B 12 -1.083 7.682 9.060 1.00 0.33 C ATOM 227 C4' DT B 12 -2.208 7.090 8.225 1.00 0.25 C ATOM 228 O4' DT B 12 -2.440 7.885 7.040 1.00 0.22 O ATOM 229 C3' DT B 12 -1.847 5.680 7.785 1.00 0.22 C ATOM 230 O3' DT B 12 -2.729 4.714 8.354 1.00 0.23 O ATOM 231 C2' DT B 12 -1.947 5.678 6.286 1.00 0.21 C ATOM 232 C1' DT B 12 -2.507 7.026 5.883 1.00 0.19 C ATOM 233 N1 DT B 12 -1.744 7.580 4.748 1.00 0.16 N ATOM 234 C2 DT B 12 -2.456 7.969 3.629 1.00 0.17 C ATOM 235 O2 DT B 12 -3.683 7.905 3.572 1.00 0.23 O ATOM 236 N3 DT B 12 -1.705 8.435 2.571 1.00 0.18 N ATOM 237 C4 DT B 12 -0.330 8.549 2.532 1.00 0.19 C ATOM 238 O4 DT B 12 0.231 8.979 1.528 1.00 0.24 O ATOM 239 C5 DT B 12 0.331 8.124 3.744 1.00 0.19 C ATOM 240 C7 DT B 12 1.854 8.191 3.834 1.00 0.26 C ATOM 241 C6 DT B 12 -0.379 7.664 4.793 1.00 0.17 C ATOM 0 H5' DT B 12 -1.308 8.723 9.293 1.00 0.33 H new ATOM 0 H5'' DT B 12 -1.012 7.151 10.009 1.00 0.33 H new ATOM 0 H4' DT B 12 -3.107 7.077 8.841 1.00 0.25 H new ATOM 0 H3' DT B 12 -0.846 5.410 8.121 1.00 0.22 H new ATOM 0 H2' DT B 12 -0.969 5.515 5.834 1.00 0.21 H new ATOM 0 H2'' DT B 12 -2.595 4.872 5.943 1.00 0.21 H new ATOM 0 H1' DT B 12 -3.542 6.937 5.552 1.00 0.19 H new ATOM 0 H3 DT B 12 -2.215 8.724 1.736 1.00 0.18 H new ATOM 0 H71 DT B 12 2.284 8.052 2.842 1.00 0.26 H new ATOM 0 H72 DT B 12 2.153 9.163 4.226 1.00 0.26 H new ATOM 0 H73 DT B 12 2.214 7.406 4.499 1.00 0.26 H new ATOM 0 H6 DT B 12 0.140 7.355 5.688 1.00 0.17 H new ATOM 254 P DG B 13 -2.512 3.151 8.050 1.00 0.23 P ATOM 255 OP1 DG B 13 -3.226 2.377 9.089 1.00 0.27 O ATOM 256 OP2 DG B 13 -1.067 2.918 7.816 1.00 0.26 O ATOM 257 O5' DG B 13 -3.282 2.962 6.652 1.00 0.24 O ATOM 258 C5' DG B 13 -4.706 3.104 6.577 1.00 0.25 C ATOM 259 C4' DG B 13 -5.307 2.255 5.472 1.00 0.26 C ATOM 260 O4' DG B 13 -4.811 2.667 4.179 1.00 0.23 O ATOM 261 C3' DG B 13 -4.949 0.789 5.667 1.00 0.29 C ATOM 262 O3' DG B 13 -6.101 0.037 6.074 1.00 0.35 O ATOM 263 C2' DG B 13 -4.414 0.320 4.337 1.00 0.27 C ATOM 264 C1' DG B 13 -4.461 1.509 3.395 1.00 0.23 C ATOM 265 N9 DG B 13 -3.166 1.700 2.713 1.00 0.20 N ATOM 266 C8 DG B 13 -1.906 1.524 3.180 1.00 0.20 C ATOM 267 N7 DG B 13 -0.923 1.761 2.368 1.00 0.19 N ATOM 268 C5 DG B 13 -1.610 2.141 1.204 1.00 0.18 C ATOM 269 C6 DG B 13 -1.109 2.529 -0.070 1.00 0.18 C ATOM 270 O6 DG B 13 0.065 2.601 -0.442 1.00 0.21 O ATOM 271 N1 DG B 13 -2.137 2.830 -0.953 1.00 0.20 N ATOM 272 C2 DG B 13 -3.487 2.766 -0.656 1.00 0.20 C ATOM 273 N2 DG B 13 -4.333 3.075 -1.642 1.00 0.24 N ATOM 274 N3 DG B 13 -3.964 2.402 0.536 1.00 0.20 N ATOM 275 C4 DG B 13 -2.981 2.105 1.414 1.00 0.18 C ATOM 0 H5' DG B 13 -4.957 4.151 6.406 1.00 0.25 H new ATOM 0 H5'' DG B 13 -5.149 2.822 7.532 1.00 0.25 H new ATOM 0 H4' DG B 13 -6.388 2.387 5.515 1.00 0.26 H new ATOM 0 H3' DG B 13 -4.208 0.650 6.454 1.00 0.29 H new ATOM 0 H2' DG B 13 -3.394 -0.050 4.441 1.00 0.27 H new ATOM 0 H2'' DG B 13 -5.014 -0.503 3.949 1.00 0.27 H new ATOM 0 H1' DG B 13 -5.202 1.343 2.613 1.00 0.23 H new ATOM 0 H8 DG B 13 -1.727 1.198 4.194 1.00 0.20 H new ATOM 0 H1 DG B 13 -1.877 3.121 -1.895 1.00 0.20 H new ATOM 0 H21 DG B 13 -5.339 3.045 -1.479 1.00 0.24 H new ATOM 0 H22 DG B 13 -3.973 3.341 -2.558 1.00 0.24 H new ATOM 287 P DC B 14 -6.134 -1.568 5.957 1.00 0.36 P ATOM 288 OP1 DC B 14 -7.218 -2.077 6.823 1.00 0.46 O ATOM 289 OP2 DC B 14 -4.754 -2.080 6.120 1.00 0.39 O ATOM 290 O5' DC B 14 -6.571 -1.773 4.426 1.00 0.30 O ATOM 291 C5' DC B 14 -7.769 -1.165 3.935 1.00 0.31 C ATOM 292 C4' DC B 14 -7.976 -1.466 2.459 1.00 0.27 C ATOM 293 O4' DC B 14 -6.940 -0.855 1.661 1.00 0.29 O ATOM 294 C3' DC B 14 -7.943 -2.965 2.220 1.00 0.24 C ATOM 295 O3' DC B 14 -9.224 -3.441 1.799 1.00 0.28 O ATOM 296 C2' DC B 14 -6.896 -3.192 1.162 1.00 0.28 C ATOM 297 C1' DC B 14 -6.329 -1.834 0.795 1.00 0.29 C ATOM 298 N1 DC B 14 -4.859 -1.817 0.942 1.00 0.28 N ATOM 299 C2 DC B 14 -4.108 -1.440 -0.161 1.00 0.31 C ATOM 300 O2 DC B 14 -4.658 -1.135 -1.215 1.00 0.36 O ATOM 301 N3 DC B 14 -2.757 -1.410 -0.040 1.00 0.30 N ATOM 302 C4 DC B 14 -2.160 -1.733 1.112 1.00 0.27 C ATOM 303 N4 DC B 14 -0.829 -1.675 1.189 1.00 0.26 N ATOM 304 C5 DC B 14 -2.925 -2.123 2.253 1.00 0.26 C ATOM 305 C6 DC B 14 -4.265 -2.151 2.125 1.00 0.26 C ATOM 0 H5' DC B 14 -7.720 -0.086 4.085 1.00 0.31 H new ATOM 0 H5'' DC B 14 -8.624 -1.528 4.506 1.00 0.31 H new ATOM 0 H4' DC B 14 -8.946 -1.061 2.171 1.00 0.27 H new ATOM 0 H3' DC B 14 -7.702 -3.512 3.132 1.00 0.24 H new ATOM 0 H2' DC B 14 -6.110 -3.850 1.533 1.00 0.28 H new ATOM 0 H2'' DC B 14 -7.331 -3.677 0.288 1.00 0.28 H new ATOM 0 H1' DC B 14 -6.548 -1.607 -0.248 1.00 0.29 H new ATOM 0 H41 DC B 14 -0.357 -1.918 2.060 1.00 0.26 H new ATOM 0 H42 DC B 14 -0.283 -1.388 0.377 1.00 0.26 H new ATOM 0 H5 DC B 14 -2.446 -2.386 3.185 1.00 0.26 H new ATOM 0 H6 DC B 14 -4.876 -2.441 2.967 1.00 0.26 H new ATOM 317 P DA B 15 -9.448 -4.996 1.461 1.00 0.28 P ATOM 318 OP1 DA B 15 -10.888 -5.301 1.614 1.00 0.37 O ATOM 319 OP2 DA B 15 -8.443 -5.787 2.208 1.00 0.29 O ATOM 320 O5' DA B 15 -9.084 -5.057 -0.105 1.00 0.28 O ATOM 321 C5' DA B 15 -9.827 -4.272 -1.043 1.00 0.31 C ATOM 322 C4' DA B 15 -9.712 -4.815 -2.464 1.00 0.33 C ATOM 323 O4' DA B 15 -8.346 -4.776 -2.928 1.00 0.30 O ATOM 324 C3' DA B 15 -10.192 -6.255 -2.531 1.00 0.33 C ATOM 325 O3' DA B 15 -11.466 -6.344 -3.180 1.00 0.41 O ATOM 326 C2' DA B 15 -9.135 -7.000 -3.300 1.00 0.33 C ATOM 327 C1' DA B 15 -8.000 -6.027 -3.557 1.00 0.30 C ATOM 328 N9 DA B 15 -6.735 -6.549 -3.017 1.00 0.26 N ATOM 329 C8 DA B 15 -6.506 -7.239 -1.875 1.00 0.25 C ATOM 330 N7 DA B 15 -5.291 -7.598 -1.628 1.00 0.25 N ATOM 331 C5 DA B 15 -4.616 -7.084 -2.741 1.00 0.22 C ATOM 332 C6 DA B 15 -3.272 -7.104 -3.126 1.00 0.21 C ATOM 333 N6 DA B 15 -2.315 -7.669 -2.392 1.00 0.25 N ATOM 334 N1 DA B 15 -2.951 -6.504 -4.286 1.00 0.23 N ATOM 335 C2 DA B 15 -3.894 -5.915 -5.025 1.00 0.26 C ATOM 336 N3 DA B 15 -5.193 -5.836 -4.754 1.00 0.27 N ATOM 337 C4 DA B 15 -5.489 -6.445 -3.590 1.00 0.23 C ATOM 0 H5' DA B 15 -9.468 -3.243 -1.018 1.00 0.31 H new ATOM 0 H5'' DA B 15 -10.876 -4.251 -0.747 1.00 0.31 H new ATOM 0 H4' DA B 15 -10.334 -4.183 -3.098 1.00 0.33 H new ATOM 0 H3' DA B 15 -10.332 -6.677 -1.536 1.00 0.33 H new ATOM 0 H2' DA B 15 -8.782 -7.862 -2.734 1.00 0.33 H new ATOM 0 H2'' DA B 15 -9.537 -7.379 -4.239 1.00 0.33 H new ATOM 0 H1' DA B 15 -7.859 -5.885 -4.628 1.00 0.30 H new ATOM 0 H8 DA B 15 -7.310 -7.480 -1.196 1.00 0.25 H new ATOM 0 H61 DA B 15 -1.348 -7.657 -2.718 1.00 0.25 H new ATOM 0 H62 DA B 15 -2.549 -8.114 -1.504 1.00 0.25 H new ATOM 0 H2 DA B 15 -3.565 -5.452 -5.944 1.00 0.26 H new ATOM 349 P DT B 16 -12.052 -7.770 -3.650 1.00 0.47 P ATOM 350 OP1 DT B 16 -13.451 -7.574 -4.089 1.00 0.56 O ATOM 351 OP2 DT B 16 -11.741 -8.771 -2.604 1.00 0.47 O ATOM 352 O5' DT B 16 -11.160 -8.100 -4.950 1.00 0.50 O ATOM 353 C5' DT B 16 -11.259 -7.285 -6.123 1.00 0.55 C ATOM 354 C4' DT B 16 -10.368 -7.803 -7.246 1.00 0.59 C ATOM 355 O4' DT B 16 -8.976 -7.733 -6.870 1.00 0.54 O ATOM 356 C3' DT B 16 -10.697 -9.255 -7.578 1.00 0.65 C ATOM 357 O3' DT B 16 -11.181 -9.375 -8.918 1.00 0.79 O ATOM 358 C2' DT B 16 -9.410 -10.015 -7.404 1.00 0.64 C ATOM 359 C1' DT B 16 -8.324 -8.982 -7.167 1.00 0.55 C ATOM 360 N1 DT B 16 -7.429 -9.382 -6.063 1.00 0.48 N ATOM 361 C2 DT B 16 -6.071 -9.384 -6.318 1.00 0.49 C ATOM 362 O2 DT B 16 -5.609 -9.093 -7.420 1.00 0.57 O ATOM 363 N3 DT B 16 -5.258 -9.742 -5.264 1.00 0.45 N ATOM 364 C4 DT B 16 -5.673 -10.099 -3.996 1.00 0.43 C ATOM 365 O4 DT B 16 -4.852 -10.393 -3.133 1.00 0.45 O ATOM 366 C5 DT B 16 -7.107 -10.075 -3.819 1.00 0.43 C ATOM 367 C7 DT B 16 -7.704 -10.473 -2.471 1.00 0.48 C ATOM 368 C6 DT B 16 -7.925 -9.723 -4.832 1.00 0.45 C ATOM 0 H5' DT B 16 -10.978 -6.260 -5.879 1.00 0.55 H new ATOM 0 H5'' DT B 16 -12.295 -7.260 -6.462 1.00 0.55 H new ATOM 0 H4' DT B 16 -10.551 -7.173 -8.117 1.00 0.59 H new ATOM 0 H3' DT B 16 -11.483 -9.644 -6.930 1.00 0.65 H new ATOM 0 H2' DT B 16 -9.478 -10.705 -6.563 1.00 0.64 H new ATOM 0 H2'' DT B 16 -9.190 -10.612 -8.289 1.00 0.64 H new ATOM 0 HO3' DT B 16 -11.384 -10.314 -9.110 1.00 0.79 H new ATOM 0 H1' DT B 16 -7.698 -8.888 -8.055 1.00 0.55 H new ATOM 0 H3 DT B 16 -4.253 -9.743 -5.437 1.00 0.45 H new ATOM 0 H71 DT B 16 -8.636 -9.931 -2.312 1.00 0.48 H new ATOM 0 H72 DT B 16 -7.901 -11.545 -2.463 1.00 0.48 H new ATOM 0 H73 DT B 16 -7.001 -10.227 -1.675 1.00 0.48 H new ATOM 0 H6 DT B 16 -8.993 -9.710 -4.670 1.00 0.45 H new TER 382 DT B 16 HETATM 383 C1 XR2 A 21 1.329 -3.339 -3.498 1.00 0.19 C HETATM 384 C2 XR2 A 21 1.343 -2.841 -4.791 1.00 0.19 C HETATM 385 C3 XR2 A 21 0.163 -2.655 -5.491 1.00 0.21 C HETATM 386 C4 XR2 A 21 -1.045 -2.980 -4.882 1.00 0.22 C HETATM 387 C12 XR2 A 21 -1.066 -3.488 -3.578 1.00 0.20 C HETATM 388 C11 XR2 A 21 0.131 -3.669 -2.885 1.00 0.20 C HETATM 389 N5 XR2 A 21 -2.272 -3.777 -3.062 1.00 0.22 N HETATM 390 N10 XR2 A 21 0.078 -4.173 -1.607 1.00 0.24 N HETATM 391 C13 XR2 A 21 -2.289 -4.265 -1.809 1.00 0.24 C HETATM 392 C14 XR2 A 21 -1.144 -4.477 -1.052 1.00 0.25 C HETATM 393 C6 XR2 A 21 -3.541 -4.566 -1.269 1.00 0.26 C HETATM 394 C7 XR2 A 21 -3.650 -5.081 0.024 1.00 0.29 C HETATM 395 C8 XR2 A 21 -2.497 -5.290 0.780 1.00 0.32 C HETATM 396 C9 XR2 A 21 -1.267 -5.001 0.269 1.00 0.30 C HETATM 397 C9A XR2 A 21 -0.021 -5.257 1.117 1.00 0.35 C HETATM 398 C XR2 A 21 2.662 -3.465 -2.793 1.00 0.24 C HETATM 399 O XR2 A 21 2.806 -4.244 -1.854 1.00 0.35 O HETATM 400 N XR2 A 21 3.540 -2.519 -3.043 1.00 0.23 N HETATM 401 CA XR2 A 21 4.437 -1.977 -1.975 1.00 0.24 C HETATM 402 CB XR2 A 21 3.504 -1.507 -0.851 1.00 0.31 C HETATM 403 NG XR2 A 21 2.744 -0.344 -1.413 1.00 0.20 N HETATM 404 CD XR2 A 21 3.067 0.845 -0.566 1.00 0.31 C HETATM 405 N' XR2 A 21 1.768 3.917 3.218 1.00 0.22 N HETATM 406 C' XR2 A 21 1.493 4.995 2.518 1.00 0.23 C HETATM 407 O' XR2 A 21 2.380 5.661 1.988 1.00 0.33 O HETATM 408 C1' XR2 A 21 0.044 5.182 2.125 1.00 0.19 C HETATM 409 C2' XR2 A 21 -0.916 4.785 3.045 1.00 0.18 C HETATM 410 C3' XR2 A 21 -2.267 4.882 2.745 1.00 0.21 C HETATM 411 C4' XR2 A 21 -2.651 5.391 1.506 1.00 0.21 C HETATM 412 CCX XR2 A 21 -1.685 5.797 0.577 1.00 0.19 C HETATM 413 N5' XR2 A 21 -2.138 6.276 -0.594 1.00 0.21 N HETATM 414 CDX XR2 A 21 -1.210 6.666 -1.484 1.00 0.22 C HETATM 415 CEX XR2 A 21 0.158 6.597 -1.249 1.00 0.23 C HETATM 416 NAX XR2 A 21 0.593 6.103 -0.041 1.00 0.23 N HETATM 417 CBX XR2 A 21 -0.330 5.692 0.892 1.00 0.20 C HETATM 418 C9' XR2 A 21 1.064 7.038 -2.259 1.00 0.28 C HETATM 419 C8' XR2 A 21 0.589 7.523 -3.441 1.00 0.30 C HETATM 420 C7' XR2 A 21 -0.783 7.598 -3.681 1.00 0.27 C HETATM 421 C6' XR2 A 21 -1.677 7.165 -2.702 1.00 0.24 C HETATM 422 C9X XR2 A 21 2.573 6.985 -2.018 1.00 0.33 C HETATM 423 CA' XR2 A 21 3.024 3.136 2.999 1.00 0.23 C HETATM 424 CB' XR2 A 21 3.032 2.776 1.506 1.00 0.30 C HETATM 425 NG' XR2 A 21 1.890 1.826 1.311 1.00 0.20 N HETATM 426 CD' XR2 A 21 2.470 0.537 0.819 1.00 0.31 C HETATM 0 HG2' XR2 A 21 1.386 1.684 2.186 1.00 0.20 H new HETATM 0 HG1' XR2 A 21 1.221 2.200 0.639 1.00 0.20 H new HETATM 0 HD2' XR2 A 21 1.704 -0.235 0.751 1.00 0.31 H new HETATM 0 HD1' XR2 A 21 3.236 0.168 1.501 1.00 0.31 H new HETATM 0 HB2' XR2 A 21 2.911 3.666 0.888 1.00 0.30 H new HETATM 0 HB1' XR2 A 21 3.977 2.315 1.220 1.00 0.30 H new HETATM 0 HA2' XR2 A 21 3.902 3.724 3.265 1.00 0.23 H new HETATM 0 HA1' XR2 A 21 3.041 2.239 3.618 1.00 0.23 H new HETATM 0 H93' XR2 A 21 2.825 7.601 -1.155 1.00 0.33 H new HETATM 0 H92' XR2 A 21 2.875 5.955 -1.829 1.00 0.33 H new HETATM 0 H91' XR2 A 21 3.095 7.361 -2.898 1.00 0.33 H new HETATM 0 H10' XR2 A 21 1.591 6.042 0.161 1.00 0.23 H new HETATM 0 HN' XR2 A 21 1.107 3.605 3.929 1.00 0.22 H new HETATM 0 HN XR2 A 21 3.612 -2.145 -3.989 1.00 0.23 H new HETATM 0 HG2 XR2 A 21 3.008 -0.177 -2.384 1.00 0.20 H new HETATM 0 HG1 XR2 A 21 1.741 -0.531 -1.404 1.00 0.20 H new HETATM 0 HD2 XR2 A 21 4.144 1.001 -0.503 1.00 0.31 H new HETATM 0 HD1 XR2 A 21 2.637 1.754 -0.986 1.00 0.31 H new HETATM 0 HB2 XR2 A 21 2.828 -2.305 -0.544 1.00 0.31 H new HETATM 0 HB1 XR2 A 21 4.072 -1.214 0.032 1.00 0.31 H new HETATM 0 HA2 XR2 A 21 5.127 -2.741 -1.618 1.00 0.24 H new HETATM 0 HA1 XR2 A 21 5.042 -1.153 -2.352 1.00 0.24 H new HETATM 0 H93 XR2 A 21 0.622 -5.977 0.611 1.00 0.35 H new HETATM 0 H92 XR2 A 21 0.522 -4.322 1.258 1.00 0.35 H new HETATM 0 H91 XR2 A 21 -0.317 -5.655 2.088 1.00 0.35 H new HETATM 0 H8' XR2 A 21 1.289 7.856 -4.207 1.00 0.30 H new HETATM 0 H8 XR2 A 21 -2.580 -5.689 1.791 1.00 0.32 H new HETATM 0 H7' XR2 A 21 -1.154 7.992 -4.627 1.00 0.27 H new HETATM 0 H7 XR2 A 21 -4.629 -5.318 0.440 1.00 0.29 H new HETATM 0 H6' XR2 A 21 -2.750 7.216 -2.889 1.00 0.24 H new HETATM 0 H6 XR2 A 21 -4.440 -4.398 -1.862 1.00 0.26 H new HETATM 0 H4' XR2 A 21 -3.709 5.474 1.258 1.00 0.21 H new HETATM 0 H4 XR2 A 21 -1.980 -2.838 -5.423 1.00 0.22 H new HETATM 0 H3' XR2 A 21 -3.018 4.564 3.469 1.00 0.21 H new HETATM 0 H3 XR2 A 21 0.180 -2.259 -6.506 1.00 0.21 H new HETATM 0 H2' XR2 A 21 -0.605 4.393 4.013 1.00 0.18 H new HETATM 0 H2 XR2 A 21 2.294 -2.593 -5.262 1.00 0.19 H new HETATM 0 H10 XR2 A 21 0.936 -4.320 -1.075 1.00 0.24 H new