USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 hydrogens (25 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 Set 1.1: A 1 DC O5' : rot 1:sc= 1.28 USER MOD Set 1.2: A 2 DT C7 :methyl 150:sc= -0.0724 (180deg=-0.0724) USER MOD Single : A 3 FAG O9 : rot 180:sc= 0 USER MOD Single : A 4 DA O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 12.149 23.852 15.826 1.00 0.00 O ATOM 2 C5' DC A 1 12.013 25.216 15.437 1.00 0.00 C ATOM 3 C4' DC A 1 10.533 25.530 15.243 1.00 0.00 C ATOM 4 O4' DC A 1 10.347 26.959 15.129 1.00 0.00 O ATOM 5 C3' DC A 1 10.036 24.926 13.928 1.00 0.00 C ATOM 6 O3' DC A 1 8.865 24.173 14.203 1.00 0.00 O ATOM 7 C2' DC A 1 9.671 26.108 13.037 1.00 0.00 C ATOM 8 C1' DC A 1 9.508 27.283 14.001 1.00 0.00 C ATOM 9 N1 DC A 1 9.986 28.508 13.341 1.00 0.00 N ATOM 10 C2 DC A 1 9.042 29.404 12.871 1.00 0.00 C ATOM 11 O2 DC A 1 7.862 29.204 13.081 1.00 0.00 O ATOM 12 N3 DC A 1 9.463 30.483 12.155 1.00 0.00 N ATOM 13 C4 DC A 1 10.757 30.695 11.887 1.00 0.00 C ATOM 14 N4 DC A 1 11.106 31.793 11.159 1.00 0.00 N ATOM 15 C5 DC A 1 11.771 29.788 12.329 1.00 0.00 C ATOM 16 C6 DC A 1 11.314 28.665 13.076 1.00 0.00 C ATOM 0 H5' DC A 1 12.562 25.401 14.513 1.00 0.00 H new ATOM 0 H5'' DC A 1 12.440 25.869 16.198 1.00 0.00 H new ATOM 0 H4' DC A 1 9.990 25.122 16.096 1.00 0.00 H new ATOM 0 H3' DC A 1 10.780 24.283 13.457 1.00 0.00 H new ATOM 0 H2' DC A 1 10.450 26.305 12.301 1.00 0.00 H new ATOM 0 H2'' DC A 1 8.751 25.918 12.484 1.00 0.00 H new ATOM 0 HO5' DC A 1 11.265 23.431 15.856 1.00 0.00 H new ATOM 0 H1' DC A 1 8.474 27.447 14.304 1.00 0.00 H new ATOM 0 H41 DC A 1 12.087 31.972 10.944 1.00 0.00 H new ATOM 0 H42 DC A 1 10.386 32.436 10.829 1.00 0.00 H new ATOM 0 H5 DC A 1 12.817 29.945 12.110 1.00 0.00 H new ATOM 0 H6 DC A 1 12.023 27.934 13.435 1.00 0.00 H new ATOM 29 P DT A 2 8.877 22.655 14.487 1.00 0.00 P ATOM 30 OP1 DT A 2 7.635 22.316 15.125 1.00 0.00 O ATOM 31 OP2 DT A 2 10.127 22.345 15.151 1.00 0.00 O ATOM 32 O5' DT A 2 8.884 22.003 13.064 1.00 0.00 O ATOM 33 C5' DT A 2 7.799 22.156 12.141 1.00 0.00 C ATOM 34 C4' DT A 2 8.079 21.512 10.785 1.00 0.00 C ATOM 35 O4' DT A 2 9.149 22.242 10.175 1.00 0.00 O ATOM 36 C3' DT A 2 8.549 20.063 10.860 1.00 0.00 C ATOM 37 O3' DT A 2 8.109 19.328 9.701 1.00 0.00 O ATOM 38 C2' DT A 2 10.045 20.205 10.767 1.00 0.00 C ATOM 39 C1' DT A 2 10.224 21.382 9.842 1.00 0.00 C ATOM 40 N1 DT A 2 11.539 22.037 9.958 1.00 0.00 N ATOM 41 C2 DT A 2 12.248 22.283 8.795 1.00 0.00 C ATOM 42 O2 DT A 2 11.787 22.001 7.709 1.00 0.00 O ATOM 43 N3 DT A 2 13.515 22.860 8.960 1.00 0.00 N ATOM 44 C4 DT A 2 14.115 23.202 10.179 1.00 0.00 C ATOM 45 O4 DT A 2 15.215 23.702 10.285 1.00 0.00 O ATOM 46 C5 DT A 2 13.343 22.926 11.321 1.00 0.00 C ATOM 47 C7 DT A 2 13.873 23.261 12.693 1.00 0.00 C ATOM 48 C6 DT A 2 12.052 22.333 11.182 1.00 0.00 C ATOM 0 H5' DT A 2 7.596 23.217 11.999 1.00 0.00 H new ATOM 0 H5'' DT A 2 6.899 21.714 12.569 1.00 0.00 H new ATOM 0 H4' DT A 2 7.139 21.532 10.234 1.00 0.00 H new ATOM 0 H3' DT A 2 8.181 19.546 11.746 1.00 0.00 H new ATOM 0 H2' DT A 2 10.493 20.389 11.743 1.00 0.00 H new ATOM 0 H2'' DT A 2 10.511 19.304 10.367 1.00 0.00 H new ATOM 0 H1' DT A 2 10.208 21.076 8.796 1.00 0.00 H new ATOM 0 H3 DT A 2 14.051 23.049 8.113 1.00 0.00 H new ATOM 0 H71 DT A 2 13.041 23.491 13.358 1.00 0.00 H new ATOM 0 H72 DT A 2 14.427 22.409 13.087 1.00 0.00 H new ATOM 0 H73 DT A 2 14.534 24.125 12.627 1.00 0.00 H new ATOM 0 H6 DT A 2 11.471 22.115 12.066 1.00 0.00 H new HETATM 61 C3A FAG A 3 17.030 18.642 7.916 1.00 0.00 C HETATM 62 C3 FAG A 3 16.936 18.588 6.419 1.00 0.00 C HETATM 63 C2A FAG A 3 18.434 18.500 6.012 1.00 0.00 C HETATM 64 C1 FAG A 3 19.223 18.518 7.315 1.00 0.00 C HETATM 65 O1 FAG A 3 20.430 18.478 7.445 1.00 0.00 O HETATM 66 P FAG A 3 7.038 18.135 9.835 1.00 0.00 P HETATM 67 O1P FAG A 3 6.770 17.594 8.484 1.00 0.00 O HETATM 68 O2P FAG A 3 5.916 18.610 10.675 1.00 0.00 O HETATM 69 O5' FAG A 3 7.865 17.031 10.668 1.00 0.00 O HETATM 70 C5' FAG A 3 9.020 16.385 10.100 1.00 0.00 C HETATM 71 C4' FAG A 3 9.628 15.474 11.175 1.00 0.00 C HETATM 72 O4' FAG A 3 11.048 15.364 10.951 1.00 0.00 O HETATM 73 C1' FAG A 3 11.693 16.567 11.431 1.00 0.00 C HETATM 74 N9 FAG A 3 13.038 16.300 11.959 1.00 0.00 N HETATM 75 C4 FAG A 3 14.037 16.011 11.079 1.00 0.00 C HETATM 76 N3 FAG A 3 13.712 16.141 9.740 1.00 0.00 N HETATM 77 C2 FAG A 3 14.706 15.847 8.894 1.00 0.00 C HETATM 78 N2 FAG A 3 14.498 15.930 7.549 1.00 0.00 N HETATM 79 N1 FAG A 3 15.978 15.434 9.261 1.00 0.00 N HETATM 80 C6 FAG A 3 16.356 15.280 10.592 1.00 0.00 C HETATM 81 O6 FAG A 3 17.453 14.918 10.965 1.00 0.00 O HETATM 82 C5 FAG A 3 15.338 15.586 11.506 1.00 0.00 C HETATM 83 N7 FAG A 3 15.590 15.466 12.842 1.00 0.00 N HETATM 84 C8 FAG A 3 16.188 14.355 13.348 1.00 0.00 C HETATM 85 O8 FAG A 3 15.969 13.252 12.889 1.00 0.00 O HETATM 86 C2' FAG A 3 10.780 17.097 12.545 1.00 0.00 C HETATM 87 C3' FAG A 3 9.560 16.178 12.530 1.00 0.00 C HETATM 88 O3' FAG A 3 9.690 15.197 13.576 1.00 0.00 O HETATM 89 C8A FAG A 3 15.344 16.648 13.681 1.00 0.00 C HETATM 90 C9 FAG A 3 16.363 17.753 13.373 1.00 0.00 C HETATM 91 O9 FAG A 3 16.934 18.201 14.600 1.00 0.00 O HETATM 92 C9A FAG A 3 15.550 18.894 12.764 1.00 0.00 C HETATM 93 C9B FAG A 3 15.427 18.831 11.281 1.00 0.00 C HETATM 94 O7 FAG A 3 14.033 17.203 13.425 1.00 0.00 O HETATM 95 C6A FAG A 3 14.078 18.621 13.156 1.00 0.00 C HETATM 96 O6A FAG A 3 13.237 18.927 11.994 1.00 0.00 O HETATM 97 C5M FAG A 3 14.065 18.866 10.920 1.00 0.00 C HETATM 98 C5B FAG A 3 13.718 18.847 9.533 1.00 0.00 C HETATM 99 C4B FAG A 3 14.701 18.780 8.562 1.00 0.00 C HETATM 100 O4 FAG A 3 14.361 18.773 7.249 1.00 0.00 O HETATM 101 CM FAG A 3 12.938 18.872 7.059 1.00 0.00 C HETATM 102 C4A FAG A 3 16.038 18.725 8.931 1.00 0.00 C HETATM 103 CAA FAG A 3 16.437 18.753 10.264 1.00 0.00 C HETATM 104 O10 FAG A 3 17.741 18.714 10.689 1.00 0.00 O HETATM 105 C11 FAG A 3 18.717 18.636 9.750 1.00 0.00 C HETATM 106 O11 FAG A 3 19.896 18.596 10.039 1.00 0.00 O HETATM 107 CBA FAG A 3 18.341 18.599 8.399 1.00 0.00 C HETATM 0 HN22 FAG A 3 15.254 15.707 6.901 1.00 0.00 H new HETATM 0 HN21 FAG A 3 13.587 16.216 7.191 1.00 0.00 H new HETATM 0 H5'2 FAG A 3 8.739 15.804 9.222 1.00 0.00 H new HETATM 0 H5'1 FAG A 3 9.749 17.126 9.771 1.00 0.00 H new HETATM 0 H2A2 FAG A 3 18.632 17.589 5.448 1.00 0.00 H new HETATM 0 H2A1 FAG A 3 18.715 19.338 5.374 1.00 0.00 H new HETATM 0 H2'2 FAG A 3 11.282 17.070 13.512 1.00 0.00 H new HETATM 0 H2'1 FAG A 3 10.495 18.133 12.362 1.00 0.00 H new HETATM 0 HO9 FAG A 3 17.589 18.907 14.418 1.00 0.00 H new HETATM 0 HN9 FAG A 3 13.220 16.330 12.962 1.00 0.00 H new HETATM 0 HM3 FAG A 3 12.447 18.027 7.542 1.00 0.00 H new HETATM 0 HM2 FAG A 3 12.576 19.801 7.499 1.00 0.00 H new HETATM 0 HM1 FAG A 3 12.712 18.863 5.993 1.00 0.00 H new HETATM 0 H9A FAG A 3 16.029 19.816 13.092 1.00 0.00 H new HETATM 0 H9 FAG A 3 17.159 17.412 12.710 1.00 0.00 H new HETATM 0 H8A FAG A 3 15.426 16.320 14.717 1.00 0.00 H new HETATM 0 H8 FAG A 3 16.880 14.456 14.184 1.00 0.00 H new HETATM 0 H6A FAG A 3 13.735 19.211 14.006 1.00 0.00 H new HETATM 0 H5B FAG A 3 12.669 18.886 9.238 1.00 0.00 H new HETATM 0 H4' FAG A 3 9.098 14.522 11.145 1.00 0.00 H new HETATM 0 H32 FAG A 3 16.367 17.724 6.076 1.00 0.00 H new HETATM 0 H31 FAG A 3 16.451 19.473 6.007 1.00 0.00 H new HETATM 0 H3' FAG A 3 8.626 16.719 12.680 1.00 0.00 H new HETATM 0 H1' FAG A 3 11.828 17.284 10.622 1.00 0.00 H new HETATM 0 H1 FAG A 3 16.661 15.236 8.530 1.00 0.00 H new ATOM 133 P DA A 4 8.360 14.550 14.202 1.00 0.00 P ATOM 134 OP1 DA A 4 7.324 15.536 14.081 1.00 0.00 O ATOM 135 OP2 DA A 4 8.655 14.020 15.509 1.00 0.00 O ATOM 136 O5' DA A 4 7.964 13.349 13.294 1.00 0.00 O ATOM 137 C5' DA A 4 8.695 12.113 13.431 1.00 0.00 C ATOM 138 C4' DA A 4 7.910 10.941 12.823 1.00 0.00 C ATOM 139 O4' DA A 4 8.075 10.909 11.386 1.00 0.00 O ATOM 140 C3' DA A 4 8.455 9.596 13.336 1.00 0.00 C ATOM 141 O3' DA A 4 7.385 8.846 13.905 1.00 0.00 O ATOM 142 C2' DA A 4 8.967 8.868 12.092 1.00 0.00 C ATOM 143 C1' DA A 4 8.217 9.542 10.944 1.00 0.00 C ATOM 144 N9 DA A 4 8.988 9.445 9.689 1.00 0.00 N ATOM 145 C8 DA A 4 9.768 8.407 9.234 1.00 0.00 C ATOM 146 N7 DA A 4 10.334 8.606 8.073 1.00 0.00 N ATOM 147 C5 DA A 4 9.892 9.871 7.711 1.00 0.00 C ATOM 148 C6 DA A 4 10.085 10.739 6.584 1.00 0.00 C ATOM 149 N6 DA A 4 10.869 10.415 5.516 1.00 0.00 N ATOM 150 N1 DA A 4 9.458 11.921 6.584 1.00 0.00 N ATOM 151 C2 DA A 4 8.688 12.265 7.606 1.00 0.00 C ATOM 152 N3 DA A 4 8.409 11.600 8.714 1.00 0.00 N ATOM 153 C4 DA A 4 9.039 10.406 8.712 1.00 0.00 C ATOM 0 H5' DA A 4 8.891 11.917 14.485 1.00 0.00 H new ATOM 0 H5'' DA A 4 9.663 12.202 12.938 1.00 0.00 H new ATOM 0 H4' DA A 4 6.867 11.083 13.104 1.00 0.00 H new ATOM 0 H3' DA A 4 9.232 9.725 14.090 1.00 0.00 H new ATOM 0 H2' DA A 4 10.046 8.974 11.982 1.00 0.00 H new ATOM 0 H2'' DA A 4 8.754 7.800 12.137 1.00 0.00 H new ATOM 0 HO3' DA A 4 7.725 7.987 14.232 1.00 0.00 H new ATOM 0 H1' DA A 4 7.255 9.079 10.726 1.00 0.00 H new ATOM 0 H8 DA A 4 9.903 7.494 9.795 1.00 0.00 H new ATOM 0 H61 DA A 4 10.971 11.070 4.741 1.00 0.00 H new ATOM 0 H62 DA A 4 11.353 9.518 5.492 1.00 0.00 H new ATOM 0 H2 DA A 4 8.218 13.234 7.521 1.00 0.00 H new TER 166 DA A 4