USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=32 USER MOD reduce.3.24.130724 removed 90 hydrogens (90 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: A 2 IDS HO6 : A 2 IDS O62 : A 2 IDS C6 :(short bond) USER MOD NoAdj-H: A 4 IDS HO6 : A 4 IDS O62 : A 4 IDS C6 :(short bond) USER MOD NoAdj-H: A 6 IDS HO6 : A 6 IDS O62 : A 6 IDS C6 :(short bond) USER MOD NoAdj-H: A 8 IDS HO6 : A 8 IDS O62 : A 8 IDS C6 :(short bond) USER MOD NoAdj-H: A 10 IDS HO6 : A 10 IDS O62 : A 10 IDS C6 :(short bond) USER MOD NoAdj-H: A 12 IDS HO6 : A 12 IDS O62 : A 12 IDS C6 :(short bond) USER MOD Set 1.1: A 10 IDS O3 : rot -143:sc= 1.29 USER MOD Set 1.2: A 11 SGN O3S : rot 180:sc= 0 USER MOD Set 2.1: A 8 IDS O3 : rot -142:sc= 1.28 USER MOD Set 2.2: A 9 SGN O3S : rot 180:sc= 0 USER MOD Set 3.1: A 6 IDS O3 : rot -143:sc= 1.3 USER MOD Set 3.2: A 7 SGN O3S : rot 180:sc= 0 USER MOD Set 4.1: A 4 IDS O3 : rot -142:sc= 1.27 USER MOD Set 4.2: A 5 SGN O3S : rot 180:sc= 0 USER MOD Set 5.1: A 2 IDS O3 : rot -142:sc= 1.28 USER MOD Set 5.2: A 3 SGN O3S : rot 180:sc= 0 USER MOD Single : A 1 SGN O1 : rot 180:sc= -0.0153 USER MOD Single : A 1 SGN O3 : rot -160:sc= 0 USER MOD Single : A 1 SGN O3S : rot 180:sc= 0 USER MOD Single : A 1 SGN O6S : rot 180:sc= 0 USER MOD Single : A 2 IDS O3S : rot 180:sc= 0 USER MOD Single : A 3 SGN O3 : rot -170:sc= 0 USER MOD Single : A 3 SGN O6S : rot 180:sc= 0 USER MOD Single : A 4 IDS O3S : rot 180:sc= 0 USER MOD Single : A 5 SGN O3 : rot -169:sc= 0 USER MOD Single : A 5 SGN O6S : rot 180:sc= 0 USER MOD Single : A 6 IDS O3S : rot 180:sc= 0 USER MOD Single : A 7 SGN O3 : rot -160:sc= 0 USER MOD Single : A 7 SGN O6S : rot 180:sc= 0 USER MOD Single : A 8 IDS O3S : rot 180:sc= 0 USER MOD Single : A 9 SGN O3 : rot -170:sc= 0 USER MOD Single : A 9 SGN O6S : rot 180:sc= 0 USER MOD Single : A 10 IDS O3S : rot 180:sc= 0 USER MOD Single : A 11 SGN O3 : rot -160:sc= 0 USER MOD Single : A 11 SGN O6S : rot 180:sc= 0 USER MOD Single : A 12 IDS O3 : rot -29:sc= 0.005 USER MOD Single : A 12 IDS O3S : rot 180:sc= 0 USER MOD Single : A 12 IDS O4 : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 SGN A 1 8.991 8.270 2.803 1.00 0.00 C HETATM 2 C2 SGN A 1 8.158 8.096 1.524 1.00 0.00 C HETATM 3 C3 SGN A 1 6.702 8.506 1.787 1.00 0.00 C HETATM 4 C4 SGN A 1 6.160 7.725 2.994 1.00 0.00 C HETATM 5 C5 SGN A 1 7.103 7.950 4.190 1.00 0.00 C HETATM 6 C6 SGN A 1 6.724 7.184 5.465 1.00 0.00 C HETATM 7 N SGN A 1 8.748 8.888 0.444 1.00 0.00 N HETATM 8 O1 SGN A 1 9.101 9.627 3.137 1.00 0.00 O HETATM 9 O3 SGN A 1 5.917 8.181 0.661 1.00 0.00 O HETATM 10 O5 SGN A 1 8.421 7.544 3.852 1.00 0.00 O HETATM 11 O6 SGN A 1 6.634 5.810 5.156 1.00 0.00 O HETATM 12 S1 SGN A 1 9.732 8.145 -0.631 1.00 0.00 S HETATM 13 O1S SGN A 1 10.716 7.408 0.102 1.00 0.00 O HETATM 14 O2S SGN A 1 8.886 7.317 -1.440 1.00 0.00 O HETATM 15 O3S SGN A 1 10.324 9.218 -1.380 1.00 0.00 O HETATM 16 S2 SGN A 1 6.209 4.650 6.112 1.00 0.00 S HETATM 17 O4S SGN A 1 4.919 4.980 6.637 1.00 0.00 O HETATM 18 O5S SGN A 1 6.172 3.492 5.262 1.00 0.00 O HETATM 19 O6S SGN A 1 7.227 4.564 7.117 1.00 0.00 O HETATM 0 HOS6 SGN A 1 7.006 3.846 7.746 1.00 0.00 H new HETATM 0 HOS3 SGN A 1 10.935 8.850 -2.052 1.00 0.00 H new HETATM 0 HO3 SGN A 1 5.089 8.705 0.677 1.00 0.00 H new HETATM 0 HO1 SGN A 1 9.633 9.721 3.955 1.00 0.00 H new HETATM 0 HN SGN A 1 8.549 9.885 0.363 1.00 0.00 H new HETATM 0 H62 SGN A 1 7.471 7.349 6.241 1.00 0.00 H new HETATM 0 H61 SGN A 1 5.773 7.547 5.856 1.00 0.00 H new HETATM 0 H5 SGN A 1 7.024 9.016 4.401 1.00 0.00 H new HETATM 0 H3 SGN A 1 6.660 9.577 1.983 1.00 0.00 H new HETATM 0 H2 SGN A 1 8.161 7.049 1.222 1.00 0.00 H new HETATM 0 H1 SGN A 1 9.994 7.884 2.623 1.00 0.00 H new HETATM 29 C1 IDS A 2 3.852 7.326 3.531 1.00 0.00 C HETATM 30 C2 IDS A 2 2.564 8.116 3.819 1.00 0.00 C HETATM 31 C3 IDS A 2 1.332 7.273 3.483 1.00 0.00 C HETATM 32 C4 IDS A 2 1.369 6.816 2.015 1.00 0.00 C HETATM 33 C5 IDS A 2 2.813 6.850 1.478 1.00 0.00 C HETATM 34 C6 IDS A 2 3.017 6.047 0.198 1.00 0.00 C HETATM 35 O1 IDS A 2 4.873 8.249 3.285 1.00 0.00 O HETATM 36 O2 IDS A 2 2.529 8.427 5.198 1.00 0.00 O HETATM 37 O3 IDS A 2 0.162 8.032 3.697 1.00 0.00 O HETATM 38 O5 IDS A 2 3.691 6.405 2.491 1.00 0.00 O HETATM 39 O61 IDS A 2 2.181 6.060 -0.676 1.00 0.00 O HETATM 40 O62 IDS A 2 4.017 5.390 0.014 1.00 0.00 O HETATM 41 S IDS A 2 2.866 9.785 5.893 1.00 0.00 S HETATM 42 O1S IDS A 2 2.940 9.455 7.289 1.00 0.00 O HETATM 43 O2S IDS A 2 4.117 10.243 5.371 1.00 0.00 O HETATM 44 O3S IDS A 2 1.770 10.658 5.587 1.00 0.00 O HETATM 0 HOS3 IDS A 2 1.924 11.534 5.999 1.00 0.00 H new HETATM 0 HO3 IDS A 2 -0.538 7.456 4.069 1.00 0.00 H new HETATM 0 H5 IDS A 2 3.030 7.883 1.207 1.00 0.00 H new HETATM 0 H3 IDS A 2 1.332 6.395 4.130 1.00 0.00 H new HETATM 0 H2 IDS A 2 2.556 9.020 3.210 1.00 0.00 H new HETATM 0 H1 IDS A 2 4.115 6.717 4.396 1.00 0.00 H new HETATM 51 C1 SGN A 3 -0.483 5.285 1.942 1.00 0.00 C HETATM 52 C2 SGN A 3 -0.905 4.276 3.022 1.00 0.00 C HETATM 53 C3 SGN A 3 -0.360 2.882 2.678 1.00 0.00 C HETATM 54 C4 SGN A 3 -0.799 2.495 1.258 1.00 0.00 C HETATM 55 C5 SGN A 3 -0.353 3.601 0.286 1.00 0.00 C HETATM 56 C6 SGN A 3 -0.773 3.386 -1.175 1.00 0.00 C HETATM 57 N SGN A 3 -0.428 4.728 4.329 1.00 0.00 N HETATM 58 O1 SGN A 3 0.902 5.475 1.965 1.00 0.00 O HETATM 59 O3 SGN A 3 -0.894 1.938 3.581 1.00 0.00 O HETATM 60 O5 SGN A 3 -0.905 4.848 0.684 1.00 0.00 O HETATM 61 O6 SGN A 3 -2.173 3.217 -1.222 1.00 0.00 O HETATM 62 S1 SGN A 3 -1.460 5.533 5.310 1.00 0.00 S HETATM 63 O1S SGN A 3 -2.060 6.591 4.554 1.00 0.00 O HETATM 64 O2S SGN A 3 -2.405 4.561 5.776 1.00 0.00 O HETATM 65 O3S SGN A 3 -0.631 6.041 6.367 1.00 0.00 O HETATM 66 S2 SGN A 3 -3.046 2.901 -2.479 1.00 0.00 S HETATM 67 O4S SGN A 3 -2.527 1.705 -3.071 1.00 0.00 O HETATM 68 O5S SGN A 3 -4.368 2.715 -1.947 1.00 0.00 O HETATM 69 O6S SGN A 3 -2.952 4.047 -3.333 1.00 0.00 O HETATM 0 HOS6 SGN A 3 -3.486 3.897 -4.141 1.00 0.00 H new HETATM 0 HOS3 SGN A 3 -1.183 6.542 7.003 1.00 0.00 H new HETATM 0 HO3 SGN A 3 -0.433 1.081 3.469 1.00 0.00 H new HETATM 0 HN SGN A 3 0.531 4.544 4.623 1.00 0.00 H new HETATM 0 H62 SGN A 3 -0.475 4.240 -1.784 1.00 0.00 H new HETATM 0 H61 SGN A 3 -0.272 2.510 -1.587 1.00 0.00 H new HETATM 0 H5 SGN A 3 0.736 3.579 0.331 1.00 0.00 H new HETATM 0 H3 SGN A 3 0.728 2.896 2.743 1.00 0.00 H new HETATM 0 H2 SGN A 3 -1.992 4.210 3.060 1.00 0.00 H new HETATM 0 H1 SGN A 3 -0.959 6.243 2.151 1.00 0.00 H new HETATM 79 C1 IDS A 4 -0.923 0.276 0.346 1.00 0.00 C HETATM 80 C2 IDS A 4 -0.012 -0.939 0.093 1.00 0.00 C HETATM 81 C3 IDS A 4 -0.838 -2.228 0.052 1.00 0.00 C HETATM 82 C4 IDS A 4 -1.629 -2.409 1.358 1.00 0.00 C HETATM 83 C5 IDS A 4 -1.809 -1.053 2.070 1.00 0.00 C HETATM 84 C6 IDS A 4 -2.902 -1.053 3.133 1.00 0.00 C HETATM 85 O1 IDS A 4 -0.147 1.275 0.938 1.00 0.00 O HETATM 86 O2 IDS A 4 0.616 -0.773 -1.162 1.00 0.00 O HETATM 87 O3 IDS A 4 0.019 -3.334 -0.122 1.00 0.00 O HETATM 88 O5 IDS A 4 -2.053 -0.055 1.103 1.00 0.00 O HETATM 89 O61 IDS A 4 -3.046 -2.002 3.868 1.00 0.00 O HETATM 90 O62 IDS A 4 -3.641 -0.107 3.281 1.00 0.00 O HETATM 91 S IDS A 4 2.077 -0.304 -1.458 1.00 0.00 S HETATM 92 O1S IDS A 4 2.083 -0.044 -2.870 1.00 0.00 O HETATM 93 O2S IDS A 4 2.324 0.873 -0.683 1.00 0.00 O HETATM 94 O3S IDS A 4 2.917 -1.410 -1.095 1.00 0.00 O HETATM 0 HOS3 IDS A 4 3.854 -1.177 -1.259 1.00 0.00 H new HETATM 0 HO3 IDS A 4 -0.410 -3.991 -0.709 1.00 0.00 H new HETATM 0 H5 IDS A 4 -0.884 -0.847 2.608 1.00 0.00 H new HETATM 0 H3 IDS A 4 -1.538 -2.161 -0.781 1.00 0.00 H new HETATM 0 H2 IDS A 4 0.722 -1.009 0.896 1.00 0.00 H new HETATM 0 H1 IDS A 4 -1.325 0.642 -0.599 1.00 0.00 H new HETATM 101 C1 SGN A 5 -3.022 -4.291 0.817 1.00 0.00 C HETATM 102 C2 SGN A 5 -3.721 -4.586 -0.520 1.00 0.00 C HETATM 103 C3 SGN A 5 -5.186 -4.129 -0.457 1.00 0.00 C HETATM 104 C4 SGN A 5 -5.871 -4.773 0.758 1.00 0.00 C HETATM 105 C5 SGN A 5 -5.054 -4.439 2.018 1.00 0.00 C HETATM 106 C6 SGN A 5 -5.584 -5.064 3.316 1.00 0.00 C HETATM 107 N SGN A 5 -3.001 -3.918 -1.605 1.00 0.00 N HETATM 108 O1 SGN A 5 -2.914 -2.913 1.021 1.00 0.00 O HETATM 109 O3 SGN A 5 -5.856 -4.558 -1.622 1.00 0.00 O HETATM 110 O5 SGN A 5 -3.718 -4.897 1.867 1.00 0.00 O HETATM 111 O6 SGN A 5 -5.676 -6.461 3.141 1.00 0.00 O HETATM 112 S1 SGN A 5 -1.928 -4.783 -2.487 1.00 0.00 S HETATM 113 O1S SGN A 5 -1.046 -5.454 -1.582 1.00 0.00 O HETATM 114 O2S SGN A 5 -2.705 -5.677 -3.293 1.00 0.00 O HETATM 115 O3S SGN A 5 -1.233 -3.801 -3.274 1.00 0.00 O HETATM 116 S2 SGN A 5 -6.229 -7.509 4.159 1.00 0.00 S HETATM 117 O4S SGN A 5 -7.559 -7.109 4.506 1.00 0.00 O HETATM 118 O5S SGN A 5 -6.205 -8.748 3.432 1.00 0.00 O HETATM 119 O6S SGN A 5 -5.325 -7.506 5.270 1.00 0.00 O HETATM 0 HOS6 SGN A 5 -5.630 -8.151 5.942 1.00 0.00 H new HETATM 0 HOS3 SGN A 5 -0.564 -4.246 -3.836 1.00 0.00 H new HETATM 0 HO3 SGN A 5 -6.734 -4.127 -1.672 1.00 0.00 H new HETATM 0 HN SGN A 5 -3.165 -2.932 -1.808 1.00 0.00 H new HETATM 0 H62 SGN A 5 -4.919 -4.830 4.147 1.00 0.00 H new HETATM 0 H61 SGN A 5 -6.561 -4.649 3.564 1.00 0.00 H new HETATM 0 H5 SGN A 5 -5.128 -3.355 2.109 1.00 0.00 H new HETATM 0 H3 SGN A 5 -5.221 -3.043 -0.376 1.00 0.00 H new HETATM 0 H2 SGN A 5 -3.713 -5.659 -0.712 1.00 0.00 H new HETATM 0 H1 SGN A 5 -2.015 -4.706 0.785 1.00 0.00 H new HETATM 129 C1 IDS A 6 -8.232 -5.082 1.080 1.00 0.00 C HETATM 130 C2 IDS A 6 -9.524 -4.247 1.145 1.00 0.00 C HETATM 131 C3 IDS A 6 -10.735 -5.104 0.764 1.00 0.00 C HETATM 132 C4 IDS A 6 -10.553 -5.708 -0.639 1.00 0.00 C HETATM 133 C5 IDS A 6 -9.059 -5.750 -1.016 1.00 0.00 C HETATM 134 C6 IDS A 6 -8.740 -6.682 -2.179 1.00 0.00 C HETATM 135 O1 IDS A 6 -7.168 -4.204 0.854 1.00 0.00 O HETATM 136 O2 IDS A 6 -9.698 -3.797 2.474 1.00 0.00 O HETATM 137 O3 IDS A 6 -11.900 -4.309 0.774 1.00 0.00 O HETATM 138 O5 IDS A 6 -8.306 -6.103 0.125 1.00 0.00 O HETATM 139 O61 IDS A 6 -9.478 -6.747 -3.136 1.00 0.00 O HETATM 140 O62 IDS A 6 -7.744 -7.369 -2.188 1.00 0.00 O HETATM 141 S IDS A 6 -9.401 -2.381 3.062 1.00 0.00 S HETATM 142 O1S IDS A 6 -9.484 -2.567 4.484 1.00 0.00 O HETATM 143 O2S IDS A 6 -8.089 -1.996 2.637 1.00 0.00 O HETATM 144 O3S IDS A 6 -10.435 -1.527 2.555 1.00 0.00 O HETATM 0 HOS3 IDS A 6 -10.302 -0.617 2.892 1.00 0.00 H new HETATM 0 HO3 IDS A 6 -12.654 -4.838 1.110 1.00 0.00 H new HETATM 0 H5 IDS A 6 -8.788 -4.753 -1.362 1.00 0.00 H new HETATM 0 H3 IDS A 6 -10.827 -5.912 1.490 1.00 0.00 H new HETATM 0 H2 IDS A 6 -9.444 -3.410 0.452 1.00 0.00 H new HETATM 0 H1 IDS A 6 -8.078 -5.602 2.025 1.00 0.00 H new HETATM 151 C1 SGN A 7 -12.425 -7.212 -0.756 1.00 0.00 C HETATM 152 C2 SGN A 7 -12.985 -8.097 0.368 1.00 0.00 C HETATM 153 C3 SGN A 7 -12.442 -9.527 0.227 1.00 0.00 C HETATM 154 C4 SGN A 7 -12.739 -10.052 -1.185 1.00 0.00 C HETATM 155 C5 SGN A 7 -12.165 -9.057 -2.211 1.00 0.00 C HETATM 156 C6 SGN A 7 -12.433 -9.416 -3.679 1.00 0.00 C HETATM 157 N SGN A 7 -12.636 -7.520 1.666 1.00 0.00 N HETATM 158 O1 SGN A 7 -11.045 -7.040 -0.604 1.00 0.00 O HETATM 159 O3 SGN A 7 -13.093 -10.364 1.157 1.00 0.00 O HETATM 160 O5 SGN A 7 -12.723 -7.768 -2.002 1.00 0.00 O HETATM 161 O6 SGN A 7 -13.824 -9.567 -3.860 1.00 0.00 O HETATM 162 S1 SGN A 7 -13.745 -6.603 2.445 1.00 0.00 S HETATM 163 O1S SGN A 7 -14.234 -5.621 1.526 1.00 0.00 O HETATM 164 O2S SGN A 7 -14.758 -7.508 2.902 1.00 0.00 O HETATM 165 O3S SGN A 7 -13.020 -6.001 3.529 1.00 0.00 O HETATM 166 S2 SGN A 7 -14.568 -9.999 -5.165 1.00 0.00 S HETATM 167 O4S SGN A 7 -14.020 -11.255 -5.574 1.00 0.00 O HETATM 168 O5S SGN A 7 -15.943 -10.109 -4.762 1.00 0.00 O HETATM 169 O6S SGN A 7 -14.356 -8.948 -6.115 1.00 0.00 O HETATM 0 HOS6 SGN A 7 -14.805 -9.172 -6.957 1.00 0.00 H new HETATM 0 HOS3 SGN A 7 -13.623 -5.429 4.048 1.00 0.00 H new HETATM 0 HO3 SGN A 7 -12.557 -11.171 1.302 1.00 0.00 H new HETATM 0 HN SGN A 7 -11.718 -7.686 2.078 1.00 0.00 H new HETATM 0 H62 SGN A 7 -12.049 -8.635 -4.335 1.00 0.00 H new HETATM 0 H61 SGN A 7 -11.915 -10.338 -3.943 1.00 0.00 H new HETATM 0 H5 SGN A 7 -11.088 -9.089 -2.047 1.00 0.00 H new HETATM 0 H3 SGN A 7 -11.367 -9.522 0.407 1.00 0.00 H new HETATM 0 H2 SGN A 7 -14.072 -8.142 0.295 1.00 0.00 H new HETATM 0 H1 SGN A 7 -12.896 -6.231 -0.696 1.00 0.00 H new HETATM 179 C1 IDS A 8 -12.823 -12.350 -1.879 1.00 0.00 C HETATM 180 C2 IDS A 8 -11.922 -13.598 -1.909 1.00 0.00 C HETATM 181 C3 IDS A 8 -12.772 -14.872 -1.908 1.00 0.00 C HETATM 182 C4 IDS A 8 -13.702 -14.906 -0.683 1.00 0.00 C HETATM 183 C5 IDS A 8 -13.920 -13.482 -0.135 1.00 0.00 C HETATM 184 C6 IDS A 8 -15.119 -13.355 0.798 1.00 0.00 C HETATM 185 O1 IDS A 8 -12.087 -11.307 -1.309 1.00 0.00 O HETATM 186 O2 IDS A 8 -11.160 -13.571 -3.099 1.00 0.00 O HETATM 187 O3 IDS A 8 -11.931 -16.003 -1.877 1.00 0.00 O HETATM 188 O5 IDS A 8 -14.035 -12.584 -1.219 1.00 0.00 O HETATM 189 O61 IDS A 8 -15.365 -14.222 1.604 1.00 0.00 O HETATM 190 O62 IDS A 8 -15.844 -12.388 0.770 1.00 0.00 O HETATM 191 S IDS A 8 -9.664 -13.159 -3.281 1.00 0.00 S HETATM 192 O1S IDS A 8 -9.502 -13.044 -4.702 1.00 0.00 O HETATM 193 O2S IDS A 8 -9.470 -11.911 -2.606 1.00 0.00 O HETATM 194 O3S IDS A 8 -8.897 -14.232 -2.720 1.00 0.00 O HETATM 0 HOS3 IDS A 8 -7.942 -14.031 -2.805 1.00 0.00 H new HETATM 0 HO3 IDS A 8 -12.312 -16.710 -2.439 1.00 0.00 H new HETATM 0 H5 IDS A 8 -13.051 -13.237 0.476 1.00 0.00 H new HETATM 0 H3 IDS A 8 -13.378 -14.880 -2.814 1.00 0.00 H new HETATM 0 H2 IDS A 8 -11.279 -13.596 -1.029 1.00 0.00 H new HETATM 0 H1 IDS A 8 -13.113 -12.077 -2.893 1.00 0.00 H new HETATM 201 C1 SGN A 9 -15.078 -16.813 -1.180 1.00 0.00 C HETATM 202 C2 SGN A 9 -15.638 -17.231 -2.549 1.00 0.00 C HETATM 203 C3 SGN A 9 -17.089 -16.750 -2.690 1.00 0.00 C HETATM 204 C4 SGN A 9 -17.916 -17.256 -1.498 1.00 0.00 C HETATM 205 C5 SGN A 9 -17.228 -16.807 -0.197 1.00 0.00 C HETATM 206 C6 SGN A 9 -17.908 -17.288 1.093 1.00 0.00 C HETATM 207 N SGN A 9 -14.790 -16.690 -3.611 1.00 0.00 N HETATM 208 O1 SGN A 9 -14.957 -15.422 -1.105 1.00 0.00 O HETATM 209 O3 SGN A 9 -17.643 -17.285 -3.873 1.00 0.00 O HETATM 210 O5 SGN A 9 -15.896 -17.298 -0.157 1.00 0.00 O HETATM 211 O6 SGN A 9 -18.017 -18.694 1.048 1.00 0.00 O HETATM 212 S1 SGN A 9 -13.653 -17.655 -4.281 1.00 0.00 S HETATM 213 O1S SGN A 9 -12.889 -18.244 -3.224 1.00 0.00 O HETATM 214 O2S SGN A 9 -14.363 -18.617 -5.074 1.00 0.00 O HETATM 215 O3S SGN A 9 -12.854 -16.770 -5.082 1.00 0.00 O HETATM 216 S2 SGN A 9 -18.701 -19.624 2.101 1.00 0.00 S HETATM 217 O4S SGN A 9 -20.049 -19.170 2.261 1.00 0.00 O HETATM 218 O5S SGN A 9 -18.633 -20.931 1.508 1.00 0.00 O HETATM 219 O6S SGN A 9 -17.920 -19.520 3.298 1.00 0.00 O HETATM 0 HOS6 SGN A 9 -18.311 -20.088 3.994 1.00 0.00 H new HETATM 0 HOS3 SGN A 9 -12.141 -17.280 -5.521 1.00 0.00 H new HETATM 0 HO3 SGN A 9 -18.508 -16.860 -4.051 1.00 0.00 H new HETATM 0 HN SGN A 9 -14.906 -15.727 -3.928 1.00 0.00 H new HETATM 0 H62 SGN A 9 -17.328 -16.981 1.963 1.00 0.00 H new HETATM 0 H61 SGN A 9 -18.895 -16.835 1.192 1.00 0.00 H new HETATM 0 H5 SGN A 9 -17.283 -15.719 -0.223 1.00 0.00 H new HETATM 0 H3 SGN A 9 -17.104 -15.661 -2.722 1.00 0.00 H new HETATM 0 H2 SGN A 9 -15.637 -18.318 -2.632 1.00 0.00 H new HETATM 0 H1 SGN A 9 -14.085 -17.245 -1.060 1.00 0.00 H new HETATM 229 C1 IDS A 10 -20.305 -17.494 -1.401 1.00 0.00 C HETATM 230 C2 IDS A 10 -21.573 -16.637 -1.557 1.00 0.00 C HETATM 231 C3 IDS A 10 -22.760 -17.509 -1.977 1.00 0.00 C HETATM 232 C4 IDS A 10 -22.449 -18.259 -3.284 1.00 0.00 C HETATM 233 C5 IDS A 10 -20.925 -18.362 -3.495 1.00 0.00 C HETATM 234 C6 IDS A 10 -20.513 -19.414 -4.517 1.00 0.00 C HETATM 235 O1 IDS A 10 -19.201 -16.660 -1.599 1.00 0.00 O HETATM 236 O2 IDS A 10 -21.873 -16.050 -0.307 1.00 0.00 O HETATM 237 O3 IDS A 10 -23.899 -16.701 -2.172 1.00 0.00 O HETATM 238 O5 IDS A 10 -20.304 -18.606 -2.250 1.00 0.00 O HETATM 239 O61 IDS A 10 -21.148 -19.566 -5.535 1.00 0.00 O HETATM 240 O62 IDS A 10 -19.539 -20.113 -4.351 1.00 0.00 O HETATM 241 S IDS A 10 -21.603 -14.585 0.163 1.00 0.00 S HETATM 242 O1S IDS A 10 -21.838 -14.622 1.580 1.00 0.00 O HETATM 243 O2S IDS A 10 -20.245 -14.267 -0.157 1.00 0.00 O HETATM 244 O3S IDS A 10 -22.556 -13.773 -0.535 1.00 0.00 O HETATM 0 HOS3 IDS A 10 -22.436 -12.835 -0.279 1.00 0.00 H new HETATM 0 HO3 IDS A 10 -24.697 -17.182 -1.868 1.00 0.00 H new HETATM 0 H5 IDS A 10 -20.593 -17.410 -3.910 1.00 0.00 H new HETATM 0 H3 IDS A 10 -22.948 -18.235 -1.186 1.00 0.00 H new HETATM 0 H2 IDS A 10 -21.399 -15.877 -2.318 1.00 0.00 H new HETATM 0 H1 IDS A 10 -20.265 -17.918 -0.398 1.00 0.00 H new HETATM 251 C1 SGN A 11 -24.336 -19.738 -3.449 1.00 0.00 C HETATM 252 C2 SGN A 11 -25.035 -20.494 -2.308 1.00 0.00 C HETATM 253 C3 SGN A 11 -24.517 -21.938 -2.245 1.00 0.00 C HETATM 254 C4 SGN A 11 -24.678 -22.603 -3.622 1.00 0.00 C HETATM 255 C5 SGN A 11 -23.973 -21.727 -4.674 1.00 0.00 C HETATM 256 C6 SGN A 11 -24.095 -22.232 -6.119 1.00 0.00 C HETATM 257 N SGN A 11 -24.810 -19.791 -1.045 1.00 0.00 N HETATM 258 O1 SGN A 11 -22.977 -19.572 -3.168 1.00 0.00 O HETATM 259 O3 SGN A 11 -25.284 -22.667 -1.311 1.00 0.00 O HETATM 260 O5 SGN A 11 -24.517 -20.415 -4.658 1.00 0.00 O HETATM 261 O6 SGN A 11 -25.463 -22.380 -6.432 1.00 0.00 O HETATM 262 S1 SGN A 11 -25.971 -18.784 -0.487 1.00 0.00 S HETATM 263 O1S SGN A 11 -26.335 -17.893 -1.547 1.00 0.00 O HETATM 264 O2S SGN A 11 -27.050 -19.622 -0.052 1.00 0.00 O HETATM 265 O3S SGN A 11 -25.348 -18.083 0.603 1.00 0.00 O HETATM 266 S2 SGN A 11 -26.076 -22.932 -7.758 1.00 0.00 S HETATM 267 O4S SGN A 11 -25.520 -24.232 -7.978 1.00 0.00 O HETATM 268 O5S SGN A 11 -27.488 -22.979 -7.497 1.00 0.00 O HETATM 269 O6S SGN A 11 -25.737 -21.988 -8.782 1.00 0.00 O HETATM 0 HOS6 SGN A 11 -26.101 -22.291 -9.640 1.00 0.00 H new HETATM 0 HOS3 SGN A 11 -25.988 -17.452 0.994 1.00 0.00 H new HETATM 0 HO3 SGN A 11 -24.786 -23.463 -1.029 1.00 0.00 H new HETATM 0 HN SGN A 11 -23.945 -19.927 -0.522 1.00 0.00 H new HETATM 0 H62 SGN A 11 -23.624 -21.529 -6.806 1.00 0.00 H new HETATM 0 H61 SGN A 11 -23.576 -23.184 -6.232 1.00 0.00 H new HETATM 0 H5 SGN A 11 -22.921 -21.757 -4.392 1.00 0.00 H new HETATM 0 H3 SGN A 11 -23.467 -21.929 -1.952 1.00 0.00 H new HETATM 0 H2 SGN A 11 -26.109 -20.530 -2.492 1.00 0.00 H new HETATM 0 H1 SGN A 11 -24.784 -18.748 -3.539 1.00 0.00 H new HETATM 279 C1 IDS A 12 -24.748 -24.959 -4.082 1.00 0.00 C HETATM 280 C2 IDS A 12 -23.884 -26.217 -3.886 1.00 0.00 C HETATM 281 C3 IDS A 12 -24.762 -27.469 -3.847 1.00 0.00 C HETATM 282 C4 IDS A 12 -25.816 -27.360 -2.732 1.00 0.00 C HETATM 283 C5 IDS A 12 -26.053 -25.884 -2.359 1.00 0.00 C HETATM 284 C6 IDS A 12 -27.340 -25.641 -1.577 1.00 0.00 C HETATM 285 O1 IDS A 12 -24.049 -23.874 -3.547 1.00 0.00 O HETATM 286 O2 IDS A 12 -23.001 -26.327 -4.985 1.00 0.00 O HETATM 287 O3 IDS A 12 -23.961 -28.606 -3.609 1.00 0.00 O HETATM 288 O4 IDS A 12 -27.034 -27.898 -3.229 1.00 0.00 O HETATM 289 O5 IDS A 12 -26.029 -25.102 -3.536 1.00 0.00 O HETATM 290 O61 IDS A 12 -27.692 -26.414 -0.717 1.00 0.00 O HETATM 291 O62 IDS A 12 -28.032 -24.670 -1.783 1.00 0.00 O HETATM 292 S IDS A 12 -21.483 -25.959 -5.046 1.00 0.00 S HETATM 293 O1S IDS A 12 -21.170 -25.998 -6.447 1.00 0.00 O HETATM 294 O2S IDS A 12 -21.328 -24.651 -4.487 1.00 0.00 O HETATM 295 O3S IDS A 12 -20.807 -26.981 -4.301 1.00 0.00 O HETATM 0 HOS3 IDS A 12 -19.843 -26.804 -4.303 1.00 0.00 H new HETATM 0 HO4 IDS A 12 -27.616 -28.138 -2.478 1.00 0.00 H new HETATM 0 HO3 IDS A 12 -23.064 -28.457 -3.975 1.00 0.00 H new HETATM 0 H5 IDS A 12 -25.248 -25.590 -1.686 1.00 0.00 H new HETATM 0 H4 IDS A 12 -25.471 -27.899 -1.850 1.00 0.00 H new HETATM 0 H3 IDS A 12 -25.267 -27.562 -4.808 1.00 0.00 H new HETATM 0 H2 IDS A 12 -23.338 -26.133 -2.946 1.00 0.00 H new HETATM 0 H1 IDS A 12 -24.921 -24.790 -5.145 1.00 0.00 H new