USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 188 hydrogens (60 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 NoAdj-H: B 1 THR H1 : B 1 THR N : B 6 PXZ C :(NH2R) USER MOD NoAdj-H: B 1 THR H2 : B 1 THR N : B 6 PXZ C :(NH2R) USER MOD NoAdj-H: B 2 DVA H2 : B 2 DVA N : B 1 THR C :(H bumps) USER MOD NoAdj-H: B 4 SAR H : B 4 SAR N : B 3 PRO C :(H bumps) USER MOD NoAdj-H: B 5 MVA H : B 5 MVA N : B 4 SAR C :(H bumps) USER MOD NoAdj-H: B 6 PXZ H' : B 6 PXZ C' : B 7 THR N :(H bumps) USER MOD NoAdj-H: B 6 PXZ H : B 6 PXZ C : B 1 THR N :(H bumps) USER MOD NoAdj-H: B 8 DVA H2 : B 8 DVA N : B 7 THR C :(H bumps) USER MOD NoAdj-H: B 10 SAR H : B 10 SAR N : B 9 PRO C :(H bumps) USER MOD NoAdj-H: B 11 MVA H : B 11 MVA N : B 10 SAR C :(H bumps) USER MOD Single : A 1 DG O5' : rot 180:sc= 0 USER MOD Single : A 2 DT C7 :methyl -30:sc= 0 (180deg=-0.651) USER MOD Single : A 9 DC O3' : rot 180:sc= 0 USER MOD Single : B 1 THR N :NH3+ -169:sc= -1.18 (180deg=-1.43) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 9.361 2.751 -1.065 1.00 0.00 O ATOM 2 C5' DG A 1 8.115 3.215 -0.596 1.00 0.00 C ATOM 3 C4' DG A 1 6.984 2.282 -1.043 1.00 0.00 C ATOM 4 O4' DG A 1 7.075 1.018 -0.422 1.00 0.00 O ATOM 5 C3' DG A 1 5.623 2.838 -0.625 1.00 0.00 C ATOM 6 O3' DG A 1 5.056 3.558 -1.705 1.00 0.00 O ATOM 7 C2' DG A 1 4.813 1.582 -0.286 1.00 0.00 C ATOM 8 C1' DG A 1 5.796 0.431 -0.532 1.00 0.00 C ATOM 9 N9 DG A 1 5.681 -0.665 0.456 1.00 0.00 N ATOM 10 C8 DG A 1 5.790 -0.572 1.820 1.00 0.00 C ATOM 11 N7 DG A 1 5.878 -1.717 2.431 1.00 0.00 N ATOM 12 C5 DG A 1 5.821 -2.647 1.401 1.00 0.00 C ATOM 13 C6 DG A 1 5.917 -4.070 1.454 1.00 0.00 C ATOM 14 O6 DG A 1 6.027 -4.787 2.445 1.00 0.00 O ATOM 15 N1 DG A 1 5.874 -4.651 0.191 1.00 0.00 N ATOM 16 C2 DG A 1 5.708 -3.951 -0.988 1.00 0.00 C ATOM 17 N2 DG A 1 5.678 -4.673 -2.112 1.00 0.00 N ATOM 18 N3 DG A 1 5.584 -2.613 -1.039 1.00 0.00 N ATOM 19 C4 DG A 1 5.670 -2.017 0.186 1.00 0.00 C ATOM 0 H5' DG A 1 7.932 4.222 -0.971 1.00 0.00 H new ATOM 0 H5'' DG A 1 8.132 3.279 0.492 1.00 0.00 H new ATOM 0 H4' DG A 1 7.079 2.199 -2.126 1.00 0.00 H new ATOM 0 H3' DG A 1 5.663 3.533 0.214 1.00 0.00 H new ATOM 0 H2' DG A 1 4.466 1.597 0.747 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.929 1.494 -0.918 1.00 0.00 H new ATOM 0 HO5' DG A 1 10.069 3.361 -0.770 1.00 0.00 H new ATOM 0 H1' DG A 1 5.595 -0.025 -1.502 1.00 0.00 H new ATOM 0 H8 DG A 1 5.802 0.373 2.343 1.00 0.00 H new ATOM 0 H1 DG A 1 5.972 -5.665 0.131 1.00 0.00 H new ATOM 0 H21 DG A 1 5.558 -4.210 -3.013 1.00 0.00 H new ATOM 0 H22 DG A 1 5.775 -5.687 -2.069 1.00 0.00 H new ATOM 32 P DT A 2 4.232 4.924 -1.466 1.00 0.00 P ATOM 33 OP1 DT A 2 3.618 5.321 -2.753 1.00 0.00 O ATOM 34 OP2 DT A 2 5.125 5.868 -0.757 1.00 0.00 O ATOM 35 O5' DT A 2 3.061 4.492 -0.450 1.00 0.00 O ATOM 36 C5' DT A 2 1.835 3.954 -0.903 1.00 0.00 C ATOM 37 C4' DT A 2 0.991 3.552 0.308 1.00 0.00 C ATOM 38 O4' DT A 2 1.665 2.570 1.058 1.00 0.00 O ATOM 39 C3' DT A 2 0.707 4.704 1.275 1.00 0.00 C ATOM 40 O3' DT A 2 -0.398 5.437 0.762 1.00 0.00 O ATOM 41 C2' DT A 2 0.519 3.960 2.601 1.00 0.00 C ATOM 42 C1' DT A 2 1.181 2.596 2.385 1.00 0.00 C ATOM 43 N1 DT A 2 2.335 2.359 3.294 1.00 0.00 N ATOM 44 C2 DT A 2 2.222 1.411 4.311 1.00 0.00 C ATOM 45 O2 DT A 2 1.159 0.886 4.630 1.00 0.00 O ATOM 46 N3 DT A 2 3.398 1.067 4.965 1.00 0.00 N ATOM 47 C4 DT A 2 4.659 1.586 4.701 1.00 0.00 C ATOM 48 O4 DT A 2 5.638 1.162 5.309 1.00 0.00 O ATOM 49 C5 DT A 2 4.678 2.621 3.682 1.00 0.00 C ATOM 50 C7 DT A 2 5.990 3.276 3.296 1.00 0.00 C ATOM 51 C6 DT A 2 3.539 2.967 3.032 1.00 0.00 C ATOM 0 H5' DT A 2 2.016 3.088 -1.540 1.00 0.00 H new ATOM 0 H5'' DT A 2 1.302 4.688 -1.507 1.00 0.00 H new ATOM 0 H4' DT A 2 0.048 3.197 -0.108 1.00 0.00 H new ATOM 0 H3' DT A 2 1.467 5.473 1.410 1.00 0.00 H new ATOM 0 H2' DT A 2 0.985 4.499 3.426 1.00 0.00 H new ATOM 0 H2'' DT A 2 -0.537 3.852 2.847 1.00 0.00 H new ATOM 0 H1' DT A 2 0.439 1.824 2.588 1.00 0.00 H new ATOM 0 H3 DT A 2 3.329 0.370 5.706 1.00 0.00 H new ATOM 0 H71 DT A 2 6.661 3.280 4.155 1.00 0.00 H new ATOM 0 H72 DT A 2 6.449 2.718 2.480 1.00 0.00 H new ATOM 0 H73 DT A 2 5.804 4.301 2.976 1.00 0.00 H new ATOM 0 H6 DT A 2 3.580 3.745 2.284 1.00 0.00 H new ATOM 64 P DC A 3 -1.498 6.229 1.648 1.00 0.00 P ATOM 65 OP1 DC A 3 -1.850 7.483 0.945 1.00 0.00 O ATOM 66 OP2 DC A 3 -1.076 6.273 3.066 1.00 0.00 O ATOM 67 O5' DC A 3 -2.732 5.195 1.493 1.00 0.00 O ATOM 68 C5' DC A 3 -3.436 5.099 0.264 1.00 0.00 C ATOM 69 C4' DC A 3 -3.868 3.662 -0.041 1.00 0.00 C ATOM 70 O4' DC A 3 -2.776 2.768 0.043 1.00 0.00 O ATOM 71 C3' DC A 3 -4.934 3.085 0.886 1.00 0.00 C ATOM 72 O3' DC A 3 -6.211 3.581 0.523 1.00 0.00 O ATOM 73 C2' DC A 3 -4.767 1.597 0.562 1.00 0.00 C ATOM 74 C1' DC A 3 -3.302 1.456 0.121 1.00 0.00 C ATOM 75 N1 DC A 3 -2.501 0.661 1.091 1.00 0.00 N ATOM 76 C2 DC A 3 -1.912 -0.543 0.686 1.00 0.00 C ATOM 77 O2 DC A 3 -2.032 -0.971 -0.461 1.00 0.00 O ATOM 78 N3 DC A 3 -1.190 -1.251 1.600 1.00 0.00 N ATOM 79 C4 DC A 3 -1.017 -0.799 2.850 1.00 0.00 C ATOM 80 N4 DC A 3 -0.310 -1.537 3.708 1.00 0.00 N ATOM 81 C5 DC A 3 -1.589 0.443 3.279 1.00 0.00 C ATOM 82 C6 DC A 3 -2.314 1.130 2.369 1.00 0.00 C ATOM 0 H5' DC A 3 -2.805 5.467 -0.545 1.00 0.00 H new ATOM 0 H5'' DC A 3 -4.316 5.742 0.299 1.00 0.00 H new ATOM 0 H4' DC A 3 -4.281 3.746 -1.046 1.00 0.00 H new ATOM 0 H3' DC A 3 -4.842 3.325 1.945 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.980 0.976 1.432 1.00 0.00 H new ATOM 0 H2'' DC A 3 -5.450 1.285 -0.228 1.00 0.00 H new ATOM 0 H1' DC A 3 -3.255 0.933 -0.834 1.00 0.00 H new ATOM 0 H41 DC A 3 -0.167 -1.211 4.664 1.00 0.00 H new ATOM 0 H42 DC A 3 0.087 -2.427 3.408 1.00 0.00 H new ATOM 0 H5 DC A 3 -1.447 0.813 4.284 1.00 0.00 H new ATOM 0 H6 DC A 3 -2.758 2.072 2.654 1.00 0.00 H new ATOM 94 P DA A 4 -7.560 3.247 1.352 1.00 0.00 P ATOM 95 OP1 DA A 4 -8.714 3.794 0.604 1.00 0.00 O ATOM 96 OP2 DA A 4 -7.342 3.642 2.761 1.00 0.00 O ATOM 97 O5' DA A 4 -7.626 1.640 1.299 1.00 0.00 O ATOM 98 C5' DA A 4 -8.393 0.942 0.335 1.00 0.00 C ATOM 99 C4' DA A 4 -8.181 -0.576 0.479 1.00 0.00 C ATOM 100 O4' DA A 4 -6.941 -0.809 1.142 1.00 0.00 O ATOM 101 C3' DA A 4 -9.253 -1.263 1.335 1.00 0.00 C ATOM 102 O3' DA A 4 -9.253 -2.647 1.008 1.00 0.00 O ATOM 103 C2' DA A 4 -8.705 -0.964 2.721 1.00 0.00 C ATOM 104 C1' DA A 4 -7.215 -1.195 2.481 1.00 0.00 C ATOM 105 N9 DA A 4 -6.342 -0.561 3.500 1.00 0.00 N ATOM 106 C8 DA A 4 -6.594 0.499 4.339 1.00 0.00 C ATOM 107 N7 DA A 4 -5.695 0.685 5.264 1.00 0.00 N ATOM 108 C5 DA A 4 -4.779 -0.332 5.036 1.00 0.00 C ATOM 109 C6 DA A 4 -3.618 -0.751 5.719 1.00 0.00 C ATOM 110 N6 DA A 4 -3.146 -0.125 6.804 1.00 0.00 N ATOM 111 N1 DA A 4 -2.972 -1.844 5.273 1.00 0.00 N ATOM 112 C2 DA A 4 -3.434 -2.469 4.192 1.00 0.00 C ATOM 113 N3 DA A 4 -4.492 -2.158 3.447 1.00 0.00 N ATOM 114 C4 DA A 4 -5.148 -1.077 3.944 1.00 0.00 C ATOM 0 H5' DA A 4 -8.108 1.262 -0.667 1.00 0.00 H new ATOM 0 H5'' DA A 4 -9.449 1.182 0.458 1.00 0.00 H new ATOM 0 H4' DA A 4 -8.217 -0.983 -0.531 1.00 0.00 H new ATOM 0 H3' DA A 4 -10.288 -0.942 1.214 1.00 0.00 H new ATOM 0 H2' DA A 4 -8.921 0.055 3.042 1.00 0.00 H new ATOM 0 H2'' DA A 4 -9.112 -1.631 3.481 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.973 -2.251 2.604 1.00 0.00 H new ATOM 0 H8 DA A 4 -7.467 1.127 4.239 1.00 0.00 H new ATOM 0 H61 DA A 4 -2.302 -0.467 7.263 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.631 0.694 7.172 1.00 0.00 H new ATOM 0 H2 DA A 4 -2.879 -3.341 3.879 1.00 0.00 H new ATOM 126 P DC A 5 -10.054 -3.773 1.855 1.00 0.00 P ATOM 127 OP1 DC A 5 -10.386 -4.888 0.941 1.00 0.00 O ATOM 128 OP2 DC A 5 -11.129 -3.110 2.627 1.00 0.00 O ATOM 129 O5' DC A 5 -8.934 -4.296 2.896 1.00 0.00 O ATOM 130 C5' DC A 5 -7.743 -4.903 2.436 1.00 0.00 C ATOM 131 C4' DC A 5 -6.706 -5.109 3.550 1.00 0.00 C ATOM 132 O4' DC A 5 -6.619 -3.963 4.363 1.00 0.00 O ATOM 133 C3' DC A 5 -7.004 -6.336 4.411 1.00 0.00 C ATOM 134 O3' DC A 5 -5.804 -6.859 4.963 1.00 0.00 O ATOM 135 C2' DC A 5 -7.730 -5.639 5.565 1.00 0.00 C ATOM 136 C1' DC A 5 -6.924 -4.330 5.684 1.00 0.00 C ATOM 137 N1 DC A 5 -7.610 -3.161 6.299 1.00 0.00 N ATOM 138 C2 DC A 5 -6.863 -2.270 7.079 1.00 0.00 C ATOM 139 O2 DC A 5 -5.680 -2.481 7.333 1.00 0.00 O ATOM 140 N3 DC A 5 -7.468 -1.138 7.541 1.00 0.00 N ATOM 141 C4 DC A 5 -8.731 -0.839 7.207 1.00 0.00 C ATOM 142 N4 DC A 5 -9.268 0.293 7.674 1.00 0.00 N ATOM 143 C5 DC A 5 -9.479 -1.679 6.316 1.00 0.00 C ATOM 144 C6 DC A 5 -8.873 -2.814 5.893 1.00 0.00 C ATOM 0 H5' DC A 5 -7.307 -4.286 1.651 1.00 0.00 H new ATOM 0 H5'' DC A 5 -7.983 -5.867 1.987 1.00 0.00 H new ATOM 0 H4' DC A 5 -5.749 -5.281 3.058 1.00 0.00 H new ATOM 0 H3' DC A 5 -7.516 -7.142 3.886 1.00 0.00 H new ATOM 0 H2' DC A 5 -8.780 -5.456 5.339 1.00 0.00 H new ATOM 0 H2'' DC A 5 -7.700 -6.225 6.483 1.00 0.00 H new ATOM 0 H1' DC A 5 -6.085 -4.546 6.346 1.00 0.00 H new ATOM 0 H41 DC A 5 -10.228 0.540 7.432 1.00 0.00 H new ATOM 0 H42 DC A 5 -8.718 0.910 8.272 1.00 0.00 H new ATOM 0 H5 DC A 5 -10.478 -1.419 5.998 1.00 0.00 H new ATOM 0 H6 DC A 5 -9.402 -3.467 5.214 1.00 0.00 H new ATOM 156 P DC A 6 -5.413 -8.434 4.967 1.00 0.00 P ATOM 157 OP1 DC A 6 -5.126 -8.795 6.373 1.00 0.00 O ATOM 158 OP2 DC A 6 -4.362 -8.643 3.952 1.00 0.00 O ATOM 159 O5' DC A 6 -6.735 -9.264 4.536 1.00 0.00 O ATOM 160 C5' DC A 6 -6.694 -10.265 3.519 1.00 0.00 C ATOM 161 C4' DC A 6 -6.693 -9.755 2.056 1.00 0.00 C ATOM 162 O4' DC A 6 -6.739 -8.346 1.926 1.00 0.00 O ATOM 163 C3' DC A 6 -5.455 -10.140 1.242 1.00 0.00 C ATOM 164 O3' DC A 6 -5.452 -11.495 0.828 1.00 0.00 O ATOM 165 C2' DC A 6 -5.610 -9.212 0.035 1.00 0.00 C ATOM 166 C1' DC A 6 -6.382 -8.014 0.590 1.00 0.00 C ATOM 167 N1 DC A 6 -5.535 -6.789 0.571 1.00 0.00 N ATOM 168 C2 DC A 6 -5.982 -5.649 -0.104 1.00 0.00 C ATOM 169 O2 DC A 6 -6.965 -5.688 -0.841 1.00 0.00 O ATOM 170 N3 DC A 6 -5.300 -4.478 0.077 1.00 0.00 N ATOM 171 C4 DC A 6 -4.213 -4.422 0.859 1.00 0.00 C ATOM 172 N4 DC A 6 -3.619 -3.247 1.073 1.00 0.00 N ATOM 173 C5 DC A 6 -3.720 -5.588 1.528 1.00 0.00 C ATOM 174 C6 DC A 6 -4.405 -6.737 1.346 1.00 0.00 C ATOM 0 H5' DC A 6 -7.553 -10.923 3.652 1.00 0.00 H new ATOM 0 H5'' DC A 6 -5.801 -10.871 3.671 1.00 0.00 H new ATOM 0 H4' DC A 6 -7.596 -10.238 1.683 1.00 0.00 H new ATOM 0 H3' DC A 6 -4.526 -10.039 1.804 1.00 0.00 H new ATOM 0 H2' DC A 6 -4.642 -8.913 -0.366 1.00 0.00 H new ATOM 0 H2'' DC A 6 -6.154 -9.698 -0.775 1.00 0.00 H new ATOM 0 H1' DC A 6 -7.264 -7.806 -0.015 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.791 -3.195 1.667 1.00 0.00 H new ATOM 0 H42 DC A 6 -3.993 -2.401 0.643 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.839 -5.550 2.151 1.00 0.00 H new ATOM 0 H6 DC A 6 -4.053 -7.640 1.824 1.00 0.00 H new ATOM 186 P DG A 7 -4.091 -12.371 0.810 1.00 0.00 P ATOM 187 OP1 DG A 7 -4.376 -13.636 0.098 1.00 0.00 O ATOM 188 OP2 DG A 7 -3.554 -12.413 2.188 1.00 0.00 O ATOM 189 O5' DG A 7 -3.076 -11.499 -0.094 1.00 0.00 O ATOM 190 C5' DG A 7 -3.283 -11.295 -1.479 1.00 0.00 C ATOM 191 C4' DG A 7 -2.216 -10.334 -2.016 1.00 0.00 C ATOM 192 O4' DG A 7 -2.119 -9.174 -1.204 1.00 0.00 O ATOM 193 C3' DG A 7 -0.828 -10.980 -2.065 1.00 0.00 C ATOM 194 O3' DG A 7 -0.388 -11.036 -3.410 1.00 0.00 O ATOM 195 C2' DG A 7 0.040 -10.020 -1.255 1.00 0.00 C ATOM 196 C1' DG A 7 -0.779 -8.731 -1.250 1.00 0.00 C ATOM 197 N9 DG A 7 -0.483 -7.855 -0.091 1.00 0.00 N ATOM 198 C8 DG A 7 -0.268 -8.216 1.218 1.00 0.00 C ATOM 199 N7 DG A 7 -0.199 -7.216 2.045 1.00 0.00 N ATOM 200 C5 DG A 7 -0.363 -6.104 1.234 1.00 0.00 C ATOM 201 C6 DG A 7 -0.401 -4.725 1.593 1.00 0.00 C ATOM 202 O6 DG A 7 -0.290 -4.234 2.712 1.00 0.00 O ATOM 203 N1 DG A 7 -0.596 -3.897 0.494 1.00 0.00 N ATOM 204 C2 DG A 7 -0.730 -4.345 -0.805 1.00 0.00 C ATOM 205 N2 DG A 7 -0.948 -3.403 -1.725 1.00 0.00 N ATOM 206 N3 DG A 7 -0.673 -5.645 -1.154 1.00 0.00 N ATOM 207 C4 DG A 7 -0.507 -6.476 -0.083 1.00 0.00 C ATOM 0 H5' DG A 7 -4.278 -10.885 -1.653 1.00 0.00 H new ATOM 0 H5'' DG A 7 -3.232 -12.246 -2.010 1.00 0.00 H new ATOM 0 H4' DG A 7 -2.532 -10.072 -3.026 1.00 0.00 H new ATOM 0 H3' DG A 7 -0.801 -11.998 -1.675 1.00 0.00 H new ATOM 0 H2' DG A 7 0.215 -10.390 -0.245 1.00 0.00 H new ATOM 0 H2'' DG A 7 1.017 -9.875 -1.715 1.00 0.00 H new ATOM 0 H1' DG A 7 -0.550 -8.120 -2.123 1.00 0.00 H new ATOM 0 H8 DG A 7 -0.165 -9.244 1.533 1.00 0.00 H new ATOM 0 H1 DG A 7 -0.643 -2.891 0.658 1.00 0.00 H new ATOM 0 H21 DG A 7 -1.057 -3.663 -2.705 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.006 -2.423 -1.448 1.00 0.00 H new ATOM 219 P DA A 8 0.289 -12.362 -4.032 1.00 0.00 P ATOM 220 OP1 DA A 8 0.695 -12.062 -5.423 1.00 0.00 O ATOM 221 OP2 DA A 8 -0.602 -13.510 -3.757 1.00 0.00 O ATOM 222 O5' DA A 8 1.617 -12.530 -3.140 1.00 0.00 O ATOM 223 C5' DA A 8 2.749 -11.705 -3.333 1.00 0.00 C ATOM 224 C4' DA A 8 3.748 -11.943 -2.201 1.00 0.00 C ATOM 225 O4' DA A 8 3.141 -11.565 -0.975 1.00 0.00 O ATOM 226 C3' DA A 8 4.190 -13.409 -2.089 1.00 0.00 C ATOM 227 O3' DA A 8 5.612 -13.431 -2.136 1.00 0.00 O ATOM 228 C2' DA A 8 3.426 -13.906 -0.863 1.00 0.00 C ATOM 229 C1' DA A 8 3.200 -12.632 -0.048 1.00 0.00 C ATOM 230 N9 DA A 8 1.937 -12.641 0.737 1.00 0.00 N ATOM 231 C8 DA A 8 0.715 -13.194 0.423 1.00 0.00 C ATOM 232 N7 DA A 8 -0.245 -12.890 1.250 1.00 0.00 N ATOM 233 C5 DA A 8 0.373 -12.075 2.187 1.00 0.00 C ATOM 234 C6 DA A 8 -0.105 -11.382 3.321 1.00 0.00 C ATOM 235 N6 DA A 8 -1.392 -11.382 3.691 1.00 0.00 N ATOM 236 N1 DA A 8 0.774 -10.663 4.045 1.00 0.00 N ATOM 237 C2 DA A 8 2.047 -10.617 3.658 1.00 0.00 C ATOM 238 N3 DA A 8 2.613 -11.199 2.603 1.00 0.00 N ATOM 239 C4 DA A 8 1.708 -11.929 1.894 1.00 0.00 C ATOM 0 H5' DA A 8 2.450 -10.657 -3.355 1.00 0.00 H new ATOM 0 H5'' DA A 8 3.213 -11.924 -4.295 1.00 0.00 H new ATOM 0 H4' DA A 8 4.634 -11.348 -2.420 1.00 0.00 H new ATOM 0 H3' DA A 8 3.948 -14.112 -2.886 1.00 0.00 H new ATOM 0 H2' DA A 8 2.484 -14.378 -1.141 1.00 0.00 H new ATOM 0 H2'' DA A 8 4.000 -14.645 -0.304 1.00 0.00 H new ATOM 0 H1' DA A 8 4.012 -12.539 0.673 1.00 0.00 H new ATOM 0 H8 DA A 8 0.565 -13.828 -0.438 1.00 0.00 H new ATOM 0 H61 DA A 8 -1.684 -10.864 4.520 1.00 0.00 H new ATOM 0 H62 DA A 8 -2.080 -11.900 3.144 1.00 0.00 H new ATOM 0 H2 DA A 8 2.706 -10.031 4.281 1.00 0.00 H new ATOM 251 P DC A 9 6.618 -14.355 -1.268 1.00 0.00 P ATOM 252 OP1 DC A 9 6.888 -15.613 -1.999 1.00 0.00 O ATOM 253 OP2 DC A 9 6.200 -14.381 0.151 1.00 0.00 O ATOM 254 O5' DC A 9 7.903 -13.391 -1.359 1.00 0.00 O ATOM 255 C5' DC A 9 8.607 -13.242 -2.581 1.00 0.00 C ATOM 256 C4' DC A 9 9.079 -11.796 -2.738 1.00 0.00 C ATOM 257 O4' DC A 9 7.970 -10.918 -2.649 1.00 0.00 O ATOM 258 C3' DC A 9 10.069 -11.335 -1.672 1.00 0.00 C ATOM 259 O3' DC A 9 11.392 -11.723 -1.973 1.00 0.00 O ATOM 260 C2' DC A 9 9.892 -9.826 -1.775 1.00 0.00 C ATOM 261 C1' DC A 9 8.417 -9.663 -2.168 1.00 0.00 C ATOM 262 N1 DC A 9 7.600 -9.238 -0.995 1.00 0.00 N ATOM 263 C2 DC A 9 7.127 -7.923 -0.936 1.00 0.00 C ATOM 264 O2 DC A 9 7.163 -7.178 -1.914 1.00 0.00 O ATOM 265 N3 DC A 9 6.636 -7.466 0.251 1.00 0.00 N ATOM 266 C4 DC A 9 6.546 -8.269 1.321 1.00 0.00 C ATOM 267 N4 DC A 9 6.180 -7.739 2.491 1.00 0.00 N ATOM 268 C5 DC A 9 6.878 -9.661 1.236 1.00 0.00 C ATOM 269 C6 DC A 9 7.402 -10.093 0.065 1.00 0.00 C ATOM 0 H5' DC A 9 7.964 -13.516 -3.417 1.00 0.00 H new ATOM 0 H5'' DC A 9 9.462 -13.917 -2.602 1.00 0.00 H new ATOM 0 H4' DC A 9 9.576 -11.769 -3.708 1.00 0.00 H new ATOM 0 H3' DC A 9 9.894 -11.754 -0.681 1.00 0.00 H new ATOM 0 H2' DC A 9 10.112 -9.331 -0.829 1.00 0.00 H new ATOM 0 H2'' DC A 9 10.557 -9.394 -2.523 1.00 0.00 H new ATOM 0 HO3' DC A 9 11.994 -11.407 -1.267 1.00 0.00 H new ATOM 0 H1' DC A 9 8.311 -8.894 -2.933 1.00 0.00 H new ATOM 0 H41 DC A 9 6.105 -8.331 3.318 1.00 0.00 H new ATOM 0 H42 DC A 9 5.975 -6.742 2.557 1.00 0.00 H new ATOM 0 H5 DC A 9 6.718 -10.333 2.066 1.00 0.00 H new ATOM 0 H6 DC A 9 7.671 -11.134 -0.040 1.00 0.00 H new TER 282 DC A 9 ATOM 283 N THR B 1 3.523 -2.387 -2.926 1.00 0.00 N ATOM 284 CA THR B 1 3.719 -2.100 -4.343 1.00 0.00 C ATOM 285 C THR B 1 4.043 -3.370 -5.126 1.00 0.00 C ATOM 286 O THR B 1 4.449 -4.376 -4.550 1.00 0.00 O ATOM 287 CB THR B 1 4.879 -1.108 -4.517 1.00 0.00 C ATOM 288 OG1 THR B 1 6.020 -1.671 -3.875 1.00 0.00 O ATOM 289 CG2 THR B 1 4.521 0.265 -3.931 1.00 0.00 C ATOM 0 H3 THR B 1 3.125 -1.550 -2.454 1.00 0.00 H new ATOM 0 HA THR B 1 2.792 -1.674 -4.727 1.00 0.00 H new ATOM 0 HB THR B 1 5.089 -0.944 -5.574 1.00 0.00 H new ATOM 0 HG21 THR B 1 5.359 0.948 -4.067 1.00 0.00 H new ATOM 0 HG22 THR B 1 3.643 0.661 -4.442 1.00 0.00 H new ATOM 0 HG23 THR B 1 4.306 0.162 -2.867 1.00 0.00 H new HETATM 296 N DVA B 2 3.918 -3.279 -6.455 1.00 0.00 N HETATM 297 CA DVA B 2 4.591 -4.139 -7.420 1.00 0.00 C HETATM 298 CB DVA B 2 4.450 -3.517 -8.824 1.00 0.00 C HETATM 299 CG1 DVA B 2 5.183 -4.344 -9.888 1.00 0.00 C HETATM 300 CG2 DVA B 2 5.021 -2.090 -8.863 1.00 0.00 C HETATM 301 C DVA B 2 4.033 -5.569 -7.371 1.00 0.00 C HETATM 302 O DVA B 2 2.881 -5.766 -7.757 1.00 0.00 O HETATM 0 HG23 DVA B 2 4.484 -1.464 -8.151 1.00 0.00 H new HETATM 0 HG22 DVA B 2 6.078 -2.114 -8.599 1.00 0.00 H new HETATM 0 HG21 DVA B 2 4.906 -1.680 -9.866 1.00 0.00 H new HETATM 0 HG13 DVA B 2 6.243 -4.396 -9.641 1.00 0.00 H new HETATM 0 HG12 DVA B 2 4.767 -5.351 -9.916 1.00 0.00 H new HETATM 0 HG11 DVA B 2 5.060 -3.873 -10.863 1.00 0.00 H new HETATM 0 HB DVA B 2 3.382 -3.501 -9.041 1.00 0.00 H new HETATM 0 HA DVA B 2 5.650 -4.211 -7.170 1.00 0.00 H new HETATM 0 H DVA B 2 3.458 -2.424 -6.768 1.00 0.00 H new ATOM 312 N PRO B 3 4.809 -6.577 -6.924 1.00 0.00 N ATOM 313 CA PRO B 3 6.146 -6.485 -6.343 1.00 0.00 C ATOM 314 C PRO B 3 7.217 -6.246 -7.416 1.00 0.00 C ATOM 315 O PRO B 3 7.001 -6.609 -8.571 1.00 0.00 O ATOM 316 CB PRO B 3 6.372 -7.832 -5.649 1.00 0.00 C ATOM 317 CG PRO B 3 5.563 -8.799 -6.509 1.00 0.00 C ATOM 318 CD PRO B 3 4.351 -7.954 -6.893 1.00 0.00 C ATOM 0 HA PRO B 3 6.221 -5.644 -5.654 1.00 0.00 H new ATOM 0 HB2 PRO B 3 7.428 -8.101 -5.623 1.00 0.00 H new ATOM 0 HB3 PRO B 3 6.021 -7.819 -4.617 1.00 0.00 H new ATOM 0 HG2 PRO B 3 6.122 -9.130 -7.384 1.00 0.00 H new ATOM 0 HG3 PRO B 3 5.277 -9.694 -5.956 1.00 0.00 H new ATOM 0 HD2 PRO B 3 3.959 -8.255 -7.864 1.00 0.00 H new ATOM 0 HD3 PRO B 3 3.545 -8.080 -6.171 1.00 0.00 H new HETATM 326 N SAR B 4 8.371 -5.647 -7.061 1.00 0.00 N HETATM 327 CA SAR B 4 8.715 -5.266 -5.688 1.00 0.00 C HETATM 328 C SAR B 4 8.325 -3.812 -5.378 1.00 0.00 C HETATM 329 O SAR B 4 7.845 -3.121 -6.275 1.00 0.00 O HETATM 330 CN SAR B 4 9.374 -5.350 -8.080 1.00 0.00 C HETATM 0 HN3 SAR B 4 9.562 -4.277 -8.103 1.00 0.00 H new HETATM 0 HN2 SAR B 4 10.299 -5.876 -7.844 1.00 0.00 H new HETATM 0 HN1 SAR B 4 9.010 -5.676 -9.055 1.00 0.00 H new HETATM 0 HA3 SAR B 4 8.210 -5.933 -4.990 1.00 0.00 H new HETATM 0 HA2 SAR B 4 9.786 -5.395 -5.534 1.00 0.00 H new HETATM 336 N MVA B 5 8.570 -3.340 -4.136 1.00 0.00 N HETATM 337 CN MVA B 5 9.144 -4.206 -3.104 1.00 0.00 C HETATM 338 CA MVA B 5 8.454 -1.917 -3.773 1.00 0.00 C HETATM 339 CB MVA B 5 9.812 -1.210 -3.997 1.00 0.00 C HETATM 340 CG1 MVA B 5 10.312 -1.182 -5.451 1.00 0.00 C HETATM 341 CG2 MVA B 5 9.826 0.202 -3.403 1.00 0.00 C HETATM 342 C MVA B 5 7.218 -1.217 -4.367 1.00 0.00 C HETATM 343 O MVA B 5 7.356 -0.328 -5.206 1.00 0.00 O HETATM 0 HG23 MVA B 5 9.047 0.802 -3.873 1.00 0.00 H new HETATM 0 HG22 MVA B 5 9.643 0.147 -2.330 1.00 0.00 H new HETATM 0 HG21 MVA B 5 10.797 0.663 -3.582 1.00 0.00 H new HETATM 0 HG13 MVA B 5 10.434 -2.203 -5.814 1.00 0.00 H new HETATM 0 HG12 MVA B 5 9.587 -0.659 -6.075 1.00 0.00 H new HETATM 0 HG11 MVA B 5 11.270 -0.664 -5.496 1.00 0.00 H new HETATM 0 HN3 MVA B 5 10.151 -3.866 -2.863 1.00 0.00 H new HETATM 0 HN2 MVA B 5 8.523 -4.166 -2.209 1.00 0.00 H new HETATM 0 HN1 MVA B 5 9.185 -5.231 -3.471 1.00 0.00 H new HETATM 0 HB MVA B 5 10.520 -1.840 -3.459 1.00 0.00 H new HETATM 0 HA MVA B 5 8.243 -1.842 -2.706 1.00 0.00 H new HETATM 355 C1 PXZ B 6 2.554 -2.050 -0.784 1.00 0.00 C HETATM 356 C PXZ B 6 2.539 -1.865 -2.183 1.00 0.00 C HETATM 357 O PXZ B 6 1.653 -1.173 -2.685 1.00 0.00 O HETATM 358 C2 PXZ B 6 2.398 -0.945 0.085 1.00 0.00 C HETATM 359 N2 PXZ B 6 2.050 0.264 -0.381 1.00 0.00 N HETATM 360 C3 PXZ B 6 2.636 -1.094 1.461 1.00 0.00 C HETATM 361 O3 PXZ B 6 2.570 0.049 2.318 1.00 0.00 O HETATM 362 C4 PXZ B 6 2.933 -2.356 2.001 1.00 0.00 C HETATM 363 O5 PXZ B 6 3.052 -4.716 1.707 1.00 0.00 O HETATM 364 C6 PXZ B 6 3.179 -7.081 1.469 1.00 0.00 C HETATM 365 C7 PXZ B 6 3.295 -8.203 0.630 1.00 0.00 C HETATM 366 C8 PXZ B 6 3.214 -8.053 -0.763 1.00 0.00 C HETATM 367 C9 PXZ B 6 2.928 -6.797 -1.333 1.00 0.00 C HETATM 368 C' PXZ B 6 2.704 -6.720 -2.723 1.00 0.00 C HETATM 369 O' PXZ B 6 3.411 -7.404 -3.462 1.00 0.00 O HETATM 370 N10 PXZ B 6 2.747 -4.426 -1.015 1.00 0.00 N HETATM 371 C11 PXZ B 6 2.750 -3.334 -0.230 1.00 0.00 C HETATM 372 C12 PXZ B 6 2.918 -3.488 1.164 1.00 0.00 C HETATM 373 C13 PXZ B 6 3.042 -5.800 0.902 1.00 0.00 C HETATM 374 C14 PXZ B 6 2.893 -5.658 -0.497 1.00 0.00 C HETATM 375 C15 PXZ B 6 3.264 -2.490 3.477 1.00 0.00 C HETATM 376 C16 PXZ B 6 3.195 -7.254 2.978 1.00 0.00 C HETATM 0 HN22 PXZ B 6 1.943 1.047 0.263 1.00 0.00 H new HETATM 0 HN21 PXZ B 6 1.892 0.400 -1.380 1.00 0.00 H new HETATM 0 H163 PXZ B 6 2.366 -7.894 3.280 1.00 0.00 H new HETATM 0 H162 PXZ B 6 4.136 -7.712 3.282 1.00 0.00 H new HETATM 0 H161 PXZ B 6 3.095 -6.280 3.457 1.00 0.00 H new HETATM 0 H153 PXZ B 6 4.144 -1.890 3.708 1.00 0.00 H new HETATM 0 H152 PXZ B 6 2.420 -2.140 4.072 1.00 0.00 H new HETATM 0 H151 PXZ B 6 3.465 -3.535 3.711 1.00 0.00 H new HETATM 0 H8 PXZ B 6 3.374 -8.916 -1.409 1.00 0.00 H new HETATM 0 H7 PXZ B 6 3.448 -9.192 1.062 1.00 0.00 H new ATOM 387 N THR B 7 1.710 -5.964 -3.217 1.00 0.00 N ATOM 388 CA THR B 7 1.425 -5.859 -4.648 1.00 0.00 C ATOM 389 C THR B 7 0.969 -4.448 -5.015 1.00 0.00 C ATOM 390 O THR B 7 0.659 -3.646 -4.140 1.00 0.00 O ATOM 391 CB THR B 7 0.332 -6.852 -5.085 1.00 0.00 C ATOM 392 OG1 THR B 7 -0.877 -6.539 -4.398 1.00 0.00 O ATOM 393 CG2 THR B 7 0.710 -8.317 -4.850 1.00 0.00 C ATOM 0 HA THR B 7 2.354 -6.096 -5.167 1.00 0.00 H new ATOM 0 HB THR B 7 0.205 -6.744 -6.162 1.00 0.00 H new ATOM 0 HG21 THR B 7 -0.105 -8.961 -5.180 1.00 0.00 H new ATOM 0 HG22 THR B 7 1.612 -8.555 -5.414 1.00 0.00 H new ATOM 0 HG23 THR B 7 0.893 -8.480 -3.788 1.00 0.00 H new HETATM 400 N DVA B 8 0.874 -4.184 -6.323 1.00 0.00 N HETATM 401 CA DVA B 8 0.056 -3.129 -6.906 1.00 0.00 C HETATM 402 CB DVA B 8 -0.017 -3.328 -8.434 1.00 0.00 C HETATM 403 CG1 DVA B 8 -0.921 -2.275 -9.090 1.00 0.00 C HETATM 404 CG2 DVA B 8 -0.569 -4.715 -8.796 1.00 0.00 C HETATM 405 C DVA B 8 0.603 -1.741 -6.540 1.00 0.00 C HETATM 406 O DVA B 8 1.679 -1.385 -7.022 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.080 -5.485 -8.379 1.00 0.00 H new HETATM 0 HG22 DVA B 8 -1.573 -4.825 -8.386 1.00 0.00 H new HETATM 0 HG21 DVA B 8 -0.606 -4.820 -9.880 1.00 0.00 H new HETATM 0 HG13 DVA B 8 -1.928 -2.355 -8.681 1.00 0.00 H new HETATM 0 HG12 DVA B 8 -0.526 -1.279 -8.888 1.00 0.00 H new HETATM 0 HG11 DVA B 8 -0.952 -2.442 -10.167 1.00 0.00 H new HETATM 0 HB DVA B 8 1.003 -3.228 -8.805 1.00 0.00 H new HETATM 0 HA DVA B 8 -0.953 -3.187 -6.498 1.00 0.00 H new HETATM 0 H DVA B 8 1.289 -4.897 -6.922 1.00 0.00 H new ATOM 416 N PRO B 9 -0.105 -0.942 -5.718 1.00 0.00 N ATOM 417 CA PRO B 9 -1.344 -1.268 -5.016 1.00 0.00 C ATOM 418 C PRO B 9 -2.560 -1.182 -5.950 1.00 0.00 C ATOM 419 O PRO B 9 -2.511 -0.429 -6.922 1.00 0.00 O ATOM 420 CB PRO B 9 -1.448 -0.224 -3.901 1.00 0.00 C ATOM 421 CG PRO B 9 -0.786 1.006 -4.520 1.00 0.00 C ATOM 422 CD PRO B 9 0.335 0.399 -5.364 1.00 0.00 C ATOM 0 HA PRO B 9 -1.332 -2.289 -4.633 1.00 0.00 H new ATOM 0 HB2 PRO B 9 -2.485 -0.029 -3.626 1.00 0.00 H new ATOM 0 HB3 PRO B 9 -0.933 -0.547 -2.996 1.00 0.00 H new ATOM 0 HG2 PRO B 9 -1.486 1.579 -5.129 1.00 0.00 H new ATOM 0 HG3 PRO B 9 -0.398 1.683 -3.759 1.00 0.00 H new ATOM 0 HD2 PRO B 9 0.518 0.997 -6.257 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.270 0.367 -4.805 1.00 0.00 H new HETATM 430 N SAR B 10 -3.656 -1.922 -5.685 1.00 0.00 N HETATM 431 CA SAR B 10 -3.797 -2.843 -4.551 1.00 0.00 C HETATM 432 C SAR B 10 -3.458 -4.289 -4.954 1.00 0.00 C HETATM 433 O SAR B 10 -3.197 -4.537 -6.130 1.00 0.00 O HETATM 434 CN SAR B 10 -4.801 -1.850 -6.589 1.00 0.00 C HETATM 0 HN3 SAR B 10 -4.989 -2.835 -7.017 1.00 0.00 H new HETATM 0 HN2 SAR B 10 -5.681 -1.521 -6.036 1.00 0.00 H new HETATM 0 HN1 SAR B 10 -4.589 -1.141 -7.389 1.00 0.00 H new HETATM 0 HA3 SAR B 10 -3.141 -2.527 -3.740 1.00 0.00 H new HETATM 0 HA2 SAR B 10 -4.817 -2.800 -4.170 1.00 0.00 H new HETATM 440 N MVA B 11 -3.492 -5.248 -4.005 1.00 0.00 N HETATM 441 CN MVA B 11 -3.822 -4.932 -2.618 1.00 0.00 C HETATM 442 CA MVA B 11 -3.325 -6.673 -4.327 1.00 0.00 C HETATM 443 CB MVA B 11 -4.575 -7.218 -5.058 1.00 0.00 C HETATM 444 CG1 MVA B 11 -4.585 -8.755 -5.077 1.00 0.00 C HETATM 445 CG2 MVA B 11 -5.879 -6.765 -4.382 1.00 0.00 C HETATM 446 C MVA B 11 -2.010 -6.909 -5.083 1.00 0.00 C HETATM 447 O MVA B 11 -2.046 -7.377 -6.222 1.00 0.00 O HETATM 0 HG23 MVA B 11 -5.901 -7.127 -3.354 1.00 0.00 H new HETATM 0 HG22 MVA B 11 -5.931 -5.676 -4.384 1.00 0.00 H new HETATM 0 HG21 MVA B 11 -6.731 -7.170 -4.927 1.00 0.00 H new HETATM 0 HG13 MVA B 11 -3.696 -9.118 -5.593 1.00 0.00 H new HETATM 0 HG12 MVA B 11 -4.590 -9.131 -4.054 1.00 0.00 H new HETATM 0 HG11 MVA B 11 -5.476 -9.107 -5.598 1.00 0.00 H new HETATM 0 HN3 MVA B 11 -4.763 -5.412 -2.350 1.00 0.00 H new HETATM 0 HN2 MVA B 11 -3.030 -5.296 -1.964 1.00 0.00 H new HETATM 0 HN1 MVA B 11 -3.920 -3.852 -2.504 1.00 0.00 H new HETATM 0 HB MVA B 11 -4.522 -6.820 -6.072 1.00 0.00 H new HETATM 0 HA MVA B 11 -3.245 -7.246 -3.403 1.00 0.00 H new TER 459 MVA B 11