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= -1.77 (180deg=-2.85!) USER MOD Single : A 9 DC O3' : rot 180:sc= 0 USER MOD Single : B 1 THR N :NH3+ -171:sc= -0.576 (180deg=-0.714) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 9.429 2.320 -0.657 1.00 0.00 O ATOM 2 C5' DG A 1 8.197 2.793 -0.161 1.00 0.00 C ATOM 3 C4' DG A 1 7.051 1.938 -0.708 1.00 0.00 C ATOM 4 O4' DG A 1 7.167 0.599 -0.288 1.00 0.00 O ATOM 5 C3' DG A 1 5.698 2.409 -0.175 1.00 0.00 C ATOM 6 O3' DG A 1 5.159 3.334 -1.103 1.00 0.00 O ATOM 7 C2' DG A 1 4.883 1.117 -0.092 1.00 0.00 C ATOM 8 C1' DG A 1 5.891 0.014 -0.439 1.00 0.00 C ATOM 9 N9 DG A 1 5.829 -1.155 0.465 1.00 0.00 N ATOM 10 C8 DG A 1 6.008 -1.159 1.825 1.00 0.00 C ATOM 11 N7 DG A 1 6.166 -2.342 2.342 1.00 0.00 N ATOM 12 C5 DG A 1 6.076 -3.195 1.250 1.00 0.00 C ATOM 13 C6 DG A 1 6.203 -4.615 1.194 1.00 0.00 C ATOM 14 O6 DG A 1 6.382 -5.398 2.124 1.00 0.00 O ATOM 15 N1 DG A 1 6.103 -5.101 -0.104 1.00 0.00 N ATOM 16 C2 DG A 1 5.867 -4.323 -1.219 1.00 0.00 C ATOM 17 N2 DG A 1 5.799 -4.967 -2.387 1.00 0.00 N ATOM 18 N3 DG A 1 5.720 -2.987 -1.168 1.00 0.00 N ATOM 19 C4 DG A 1 5.850 -2.482 0.094 1.00 0.00 C ATOM 0 H5' DG A 1 8.055 3.834 -0.450 1.00 0.00 H new ATOM 0 H5'' DG A 1 8.198 2.761 0.929 1.00 0.00 H new ATOM 0 H4' DG A 1 7.109 2.029 -1.793 1.00 0.00 H new ATOM 0 H3' DG A 1 5.726 2.917 0.789 1.00 0.00 H new ATOM 0 H2' DG A 1 4.463 0.974 0.904 1.00 0.00 H new ATOM 0 H2'' DG A 1 4.047 1.127 -0.792 1.00 0.00 H new ATOM 0 HO5' DG A 1 10.157 2.873 -0.304 1.00 0.00 H new ATOM 0 H1' DG A 1 5.673 -0.351 -1.443 1.00 0.00 H new ATOM 0 H8 DG A 1 6.017 -0.256 2.417 1.00 0.00 H new ATOM 0 H1 DG A 1 6.212 -6.106 -0.243 1.00 0.00 H new ATOM 0 H21 DG A 1 5.627 -4.446 -3.247 1.00 0.00 H new ATOM 0 H22 DG A 1 5.919 -5.979 -2.419 1.00 0.00 H new ATOM 32 P DT A 2 4.310 4.627 -0.647 1.00 0.00 P ATOM 33 OP1 DT A 2 4.080 5.461 -1.847 1.00 0.00 O ATOM 34 OP2 DT A 2 4.980 5.219 0.533 1.00 0.00 O ATOM 35 O5' DT A 2 2.891 4.042 -0.162 1.00 0.00 O ATOM 36 C5' DT A 2 1.929 3.534 -1.066 1.00 0.00 C ATOM 37 C4' DT A 2 0.570 3.460 -0.360 1.00 0.00 C ATOM 38 O4' DT A 2 0.656 2.615 0.775 1.00 0.00 O ATOM 39 C3' DT A 2 0.119 4.846 0.119 1.00 0.00 C ATOM 40 O3' DT A 2 -1.269 4.959 -0.140 1.00 0.00 O ATOM 41 C2' DT A 2 0.488 4.822 1.602 1.00 0.00 C ATOM 42 C1' DT A 2 0.317 3.347 1.938 1.00 0.00 C ATOM 43 N1 DT A 2 1.147 2.911 3.093 1.00 0.00 N ATOM 44 C2 DT A 2 0.563 2.893 4.359 1.00 0.00 C ATOM 45 O2 DT A 2 -0.548 3.363 4.594 1.00 0.00 O ATOM 46 N3 DT A 2 1.307 2.295 5.370 1.00 0.00 N ATOM 47 C4 DT A 2 2.584 1.763 5.233 1.00 0.00 C ATOM 48 O4 DT A 2 3.113 1.181 6.176 1.00 0.00 O ATOM 49 C5 DT A 2 3.176 1.960 3.921 1.00 0.00 C ATOM 50 C7 DT A 2 4.617 1.557 3.670 1.00 0.00 C ATOM 51 C6 DT A 2 2.450 2.506 2.914 1.00 0.00 C ATOM 0 H5' DT A 2 2.226 2.545 -1.415 1.00 0.00 H new ATOM 0 H5'' DT A 2 1.862 4.176 -1.945 1.00 0.00 H new ATOM 0 H4' DT A 2 -0.150 3.068 -1.079 1.00 0.00 H new ATOM 0 H3' DT A 2 0.575 5.707 -0.369 1.00 0.00 H new ATOM 0 H2' DT A 2 1.508 5.166 1.776 1.00 0.00 H new ATOM 0 H2'' DT A 2 -0.168 5.456 2.198 1.00 0.00 H new ATOM 0 H1' DT A 2 -0.715 3.167 2.240 1.00 0.00 H new ATOM 0 H3 DT A 2 0.878 2.242 6.294 1.00 0.00 H new ATOM 0 H71 DT A 2 5.188 1.653 4.594 1.00 0.00 H new ATOM 0 H72 DT A 2 4.651 0.522 3.328 1.00 0.00 H new ATOM 0 H73 DT A 2 5.049 2.205 2.907 1.00 0.00 H new ATOM 0 H6 DT A 2 2.908 2.626 1.943 1.00 0.00 H new ATOM 64 P DC A 3 -2.123 6.289 0.188 1.00 0.00 P ATOM 65 OP1 DC A 3 -3.040 6.546 -0.945 1.00 0.00 O ATOM 66 OP2 DC A 3 -1.198 7.351 0.641 1.00 0.00 O ATOM 67 O5' DC A 3 -2.996 5.805 1.455 1.00 0.00 O ATOM 68 C5' DC A 3 -4.204 5.072 1.317 1.00 0.00 C ATOM 69 C4' DC A 3 -4.048 3.760 0.528 1.00 0.00 C ATOM 70 O4' DC A 3 -2.960 3.007 1.015 1.00 0.00 O ATOM 71 C3' DC A 3 -5.278 2.858 0.687 1.00 0.00 C ATOM 72 O3' DC A 3 -6.110 2.945 -0.455 1.00 0.00 O ATOM 73 C2' DC A 3 -4.681 1.453 0.838 1.00 0.00 C ATOM 74 C1' DC A 3 -3.175 1.654 0.678 1.00 0.00 C ATOM 75 N1 DC A 3 -2.386 0.767 1.578 1.00 0.00 N ATOM 76 C2 DC A 3 -1.729 -0.357 1.063 1.00 0.00 C ATOM 77 O2 DC A 3 -1.838 -0.691 -0.117 1.00 0.00 O ATOM 78 N3 DC A 3 -0.966 -1.106 1.913 1.00 0.00 N ATOM 79 C4 DC A 3 -0.813 -0.757 3.200 1.00 0.00 C ATOM 80 N4 DC A 3 -0.071 -1.525 3.999 1.00 0.00 N ATOM 81 C5 DC A 3 -1.449 0.408 3.738 1.00 0.00 C ATOM 82 C6 DC A 3 -2.224 1.124 2.894 1.00 0.00 C ATOM 0 H5' DC A 3 -4.943 5.699 0.819 1.00 0.00 H new ATOM 0 H5'' DC A 3 -4.595 4.844 2.309 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.905 4.052 -0.513 1.00 0.00 H new ATOM 0 H3' DC A 3 -5.907 3.135 1.533 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.922 1.022 1.810 1.00 0.00 H new ATOM 0 H2'' DC A 3 -5.073 0.773 0.082 1.00 0.00 H new ATOM 0 H1' DC A 3 -2.851 1.406 -0.333 1.00 0.00 H new ATOM 0 H41 DC A 3 0.053 -1.271 4.979 1.00 0.00 H new ATOM 0 H42 DC A 3 0.372 -2.366 3.630 1.00 0.00 H new ATOM 0 H5 DC A 3 -1.316 0.700 4.769 1.00 0.00 H new ATOM 0 H6 DC A 3 -2.731 2.003 3.265 1.00 0.00 H new ATOM 94 P DA A 4 -7.691 2.613 -0.387 1.00 0.00 P ATOM 95 OP1 DA A 4 -8.210 2.529 -1.771 1.00 0.00 O ATOM 96 OP2 DA A 4 -8.314 3.545 0.579 1.00 0.00 O ATOM 97 O5' DA A 4 -7.700 1.141 0.264 1.00 0.00 O ATOM 98 C5' DA A 4 -7.851 -0.023 -0.522 1.00 0.00 C ATOM 99 C4' DA A 4 -7.656 -1.262 0.357 1.00 0.00 C ATOM 100 O4' DA A 4 -6.578 -1.039 1.263 1.00 0.00 O ATOM 101 C3' DA A 4 -8.902 -1.630 1.184 1.00 0.00 C ATOM 102 O3' DA A 4 -9.044 -3.043 1.097 1.00 0.00 O ATOM 103 C2' DA A 4 -8.509 -1.100 2.561 1.00 0.00 C ATOM 104 C1' DA A 4 -7.016 -1.394 2.558 1.00 0.00 C ATOM 105 N9 DA A 4 -6.269 -0.738 3.658 1.00 0.00 N ATOM 106 C8 DA A 4 -6.649 0.280 4.500 1.00 0.00 C ATOM 107 N7 DA A 4 -5.816 0.515 5.476 1.00 0.00 N ATOM 108 C5 DA A 4 -4.818 -0.431 5.287 1.00 0.00 C ATOM 109 C6 DA A 4 -3.666 -0.778 6.025 1.00 0.00 C ATOM 110 N6 DA A 4 -3.296 -0.137 7.140 1.00 0.00 N ATOM 111 N1 DA A 4 -2.920 -1.816 5.600 1.00 0.00 N ATOM 112 C2 DA A 4 -3.286 -2.459 4.493 1.00 0.00 C ATOM 113 N3 DA A 4 -4.326 -2.214 3.701 1.00 0.00 N ATOM 114 C4 DA A 4 -5.075 -1.184 4.170 1.00 0.00 C ATOM 0 H5' DA A 4 -7.125 -0.023 -1.335 1.00 0.00 H new ATOM 0 H5'' DA A 4 -8.840 -0.040 -0.979 1.00 0.00 H new ATOM 0 H4' DA A 4 -7.451 -2.088 -0.324 1.00 0.00 H new ATOM 0 H3' DA A 4 -9.867 -1.224 0.881 1.00 0.00 H new ATOM 0 H2' DA A 4 -8.722 -0.037 2.672 1.00 0.00 H new ATOM 0 H2'' DA A 4 -9.031 -1.615 3.367 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.818 -2.446 2.763 1.00 0.00 H new ATOM 0 H8 DA A 4 -7.563 0.840 4.365 1.00 0.00 H new ATOM 0 H61 DA A 4 -2.454 -0.425 7.639 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.856 0.640 7.491 1.00 0.00 H new ATOM 0 H2 DA A 4 -2.657 -3.287 4.200 1.00 0.00 H new ATOM 126 P DC A 5 -9.943 -3.949 2.093 1.00 0.00 P ATOM 127 OP1 DC A 5 -10.360 -5.165 1.361 1.00 0.00 O ATOM 128 OP2 DC A 5 -10.962 -3.094 2.741 1.00 0.00 O ATOM 129 O5' DC A 5 -8.853 -4.384 3.204 1.00 0.00 O ATOM 130 C5' DC A 5 -7.662 -5.044 2.822 1.00 0.00 C ATOM 131 C4' DC A 5 -6.621 -5.129 3.948 1.00 0.00 C ATOM 132 O4' DC A 5 -6.567 -3.927 4.681 1.00 0.00 O ATOM 133 C3' DC A 5 -6.885 -6.306 4.885 1.00 0.00 C ATOM 134 O3' DC A 5 -5.662 -6.759 5.448 1.00 0.00 O ATOM 135 C2' DC A 5 -7.618 -5.545 5.995 1.00 0.00 C ATOM 136 C1' DC A 5 -6.837 -4.219 6.028 1.00 0.00 C ATOM 137 N1 DC A 5 -7.552 -3.037 6.586 1.00 0.00 N ATOM 138 C2 DC A 5 -6.873 -2.167 7.445 1.00 0.00 C ATOM 139 O2 DC A 5 -5.726 -2.398 7.814 1.00 0.00 O ATOM 140 N3 DC A 5 -7.505 -1.029 7.856 1.00 0.00 N ATOM 141 C4 DC A 5 -8.723 -0.706 7.400 1.00 0.00 C ATOM 142 N4 DC A 5 -9.287 0.430 7.824 1.00 0.00 N ATOM 143 C5 DC A 5 -9.396 -1.532 6.438 1.00 0.00 C ATOM 144 C6 DC A 5 -8.770 -2.674 6.069 1.00 0.00 C ATOM 0 H5' DC A 5 -7.224 -4.522 1.971 1.00 0.00 H new ATOM 0 H5'' DC A 5 -7.906 -6.052 2.487 1.00 0.00 H new ATOM 0 H4' DC A 5 -5.655 -5.293 3.471 1.00 0.00 H new ATOM 0 H3' DC A 5 -7.385 -7.160 4.428 1.00 0.00 H new ATOM 0 H2' DC A 5 -8.672 -5.394 5.761 1.00 0.00 H new ATOM 0 H2'' DC A 5 -7.575 -6.070 6.949 1.00 0.00 H new ATOM 0 H1' DC A 5 -5.978 -4.370 6.682 1.00 0.00 H new ATOM 0 H41 DC A 5 -10.213 0.695 7.490 1.00 0.00 H new ATOM 0 H42 DC A 5 -8.791 1.031 8.482 1.00 0.00 H new ATOM 0 H5 DC A 5 -10.356 -1.255 6.028 1.00 0.00 H new ATOM 0 H6 DC A 5 -9.244 -3.320 5.345 1.00 0.00 H new ATOM 156 P DC A 6 -5.199 -8.313 5.493 1.00 0.00 P ATOM 157 OP1 DC A 6 -4.907 -8.627 6.909 1.00 0.00 O ATOM 158 OP2 DC A 6 -4.131 -8.495 4.490 1.00 0.00 O ATOM 159 O5' DC A 6 -6.472 -9.220 5.069 1.00 0.00 O ATOM 160 C5' DC A 6 -6.371 -10.217 4.052 1.00 0.00 C ATOM 161 C4' DC A 6 -6.409 -9.707 2.590 1.00 0.00 C ATOM 162 O4' DC A 6 -6.468 -8.299 2.460 1.00 0.00 O ATOM 163 C3' DC A 6 -5.180 -10.071 1.751 1.00 0.00 C ATOM 164 O3' DC A 6 -5.144 -11.429 1.351 1.00 0.00 O ATOM 165 C2' DC A 6 -5.389 -9.158 0.541 1.00 0.00 C ATOM 166 C1' DC A 6 -6.162 -7.971 1.111 1.00 0.00 C ATOM 167 N1 DC A 6 -5.334 -6.737 1.042 1.00 0.00 N ATOM 168 C2 DC A 6 -5.787 -5.641 0.304 1.00 0.00 C ATOM 169 O2 DC A 6 -6.770 -5.728 -0.430 1.00 0.00 O ATOM 170 N3 DC A 6 -5.116 -4.456 0.422 1.00 0.00 N ATOM 171 C4 DC A 6 -4.022 -4.352 1.190 1.00 0.00 C ATOM 172 N4 DC A 6 -3.423 -3.166 1.314 1.00 0.00 N ATOM 173 C5 DC A 6 -3.519 -5.477 1.920 1.00 0.00 C ATOM 174 C6 DC A 6 -4.198 -6.638 1.805 1.00 0.00 C ATOM 0 H5' DC A 6 -7.185 -10.929 4.188 1.00 0.00 H new ATOM 0 H5'' DC A 6 -5.440 -10.765 4.200 1.00 0.00 H new ATOM 0 H4' DC A 6 -7.315 -10.201 2.239 1.00 0.00 H new ATOM 0 H3' DC A 6 -4.242 -9.943 2.291 1.00 0.00 H new ATOM 0 H2' DC A 6 -4.439 -8.846 0.106 1.00 0.00 H new ATOM 0 H2'' DC A 6 -5.950 -9.660 -0.247 1.00 0.00 H new ATOM 0 H1' DC A 6 -7.072 -7.779 0.543 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.590 -3.074 1.895 1.00 0.00 H new ATOM 0 H42 DC A 6 -3.798 -2.352 0.827 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.635 -5.400 2.536 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.838 -7.512 2.327 1.00 0.00 H new ATOM 186 P DG A 7 -3.745 -12.237 1.225 1.00 0.00 P ATOM 187 OP1 DG A 7 -4.026 -13.525 0.553 1.00 0.00 O ATOM 188 OP2 DG A 7 -3.092 -12.234 2.553 1.00 0.00 O ATOM 189 O5' DG A 7 -2.848 -11.334 0.231 1.00 0.00 O ATOM 190 C5' DG A 7 -3.171 -11.163 -1.136 1.00 0.00 C ATOM 191 C4' DG A 7 -2.179 -10.181 -1.772 1.00 0.00 C ATOM 192 O4' DG A 7 -2.022 -9.019 -0.971 1.00 0.00 O ATOM 193 C3' DG A 7 -0.793 -10.807 -1.956 1.00 0.00 C ATOM 194 O3' DG A 7 -0.463 -10.814 -3.332 1.00 0.00 O ATOM 195 C2' DG A 7 0.128 -9.863 -1.188 1.00 0.00 C ATOM 196 C1' DG A 7 -0.688 -8.574 -1.107 1.00 0.00 C ATOM 197 N9 DG A 7 -0.310 -7.719 0.045 1.00 0.00 N ATOM 198 C8 DG A 7 0.000 -8.110 1.327 1.00 0.00 C ATOM 199 N7 DG A 7 0.095 -7.132 2.177 1.00 0.00 N ATOM 200 C5 DG A 7 -0.142 -6.001 1.410 1.00 0.00 C ATOM 201 C6 DG A 7 -0.178 -4.635 1.812 1.00 0.00 C ATOM 202 O6 DG A 7 -0.024 -4.179 2.940 1.00 0.00 O ATOM 203 N1 DG A 7 -0.425 -3.774 0.750 1.00 0.00 N ATOM 204 C2 DG A 7 -0.619 -4.184 -0.554 1.00 0.00 C ATOM 205 N2 DG A 7 -0.892 -3.212 -1.428 1.00 0.00 N ATOM 206 N3 DG A 7 -0.570 -5.474 -0.946 1.00 0.00 N ATOM 207 C4 DG A 7 -0.345 -6.337 0.090 1.00 0.00 C ATOM 0 H5' DG A 7 -4.189 -10.786 -1.237 1.00 0.00 H new ATOM 0 H5'' DG A 7 -3.134 -12.122 -1.653 1.00 0.00 H new ATOM 0 H4' DG A 7 -2.596 -9.920 -2.744 1.00 0.00 H new ATOM 0 H3' DG A 7 -0.724 -11.836 -1.604 1.00 0.00 H new ATOM 0 H2' DG A 7 0.368 -10.251 -0.198 1.00 0.00 H new ATOM 0 H2'' DG A 7 1.073 -9.710 -1.709 1.00 0.00 H new ATOM 0 H1' DG A 7 -0.522 -7.950 -1.985 1.00 0.00 H new ATOM 0 H8 DG A 7 0.152 -9.143 1.604 1.00 0.00 H new ATOM 0 H1 DG A 7 -0.466 -2.774 0.946 1.00 0.00 H new ATOM 0 H21 DG A 7 -1.048 -3.438 -2.410 1.00 0.00 H new ATOM 0 H22 DG A 7 -0.945 -2.243 -1.113 1.00 0.00 H new ATOM 219 P DA A 8 0.142 -12.122 -4.057 1.00 0.00 P ATOM 220 OP1 DA A 8 0.437 -11.776 -5.465 1.00 0.00 O ATOM 221 OP2 DA A 8 -0.739 -13.270 -3.749 1.00 0.00 O ATOM 222 O5' DA A 8 1.537 -12.336 -3.283 1.00 0.00 O ATOM 223 C5' DA A 8 2.663 -11.519 -3.537 1.00 0.00 C ATOM 224 C4' DA A 8 3.773 -11.858 -2.542 1.00 0.00 C ATOM 225 O4' DA A 8 3.328 -11.518 -1.238 1.00 0.00 O ATOM 226 C3' DA A 8 4.144 -13.349 -2.556 1.00 0.00 C ATOM 227 O3' DA A 8 5.555 -13.443 -2.721 1.00 0.00 O ATOM 228 C2' DA A 8 3.459 -13.876 -1.296 1.00 0.00 C ATOM 229 C1' DA A 8 3.399 -12.647 -0.388 1.00 0.00 C ATOM 230 N9 DA A 8 2.218 -12.628 0.517 1.00 0.00 N ATOM 231 C8 DA A 8 0.943 -13.103 0.304 1.00 0.00 C ATOM 232 N7 DA A 8 0.087 -12.793 1.236 1.00 0.00 N ATOM 233 C5 DA A 8 0.839 -12.058 2.141 1.00 0.00 C ATOM 234 C6 DA A 8 0.514 -11.403 3.349 1.00 0.00 C ATOM 235 N6 DA A 8 -0.726 -11.366 3.851 1.00 0.00 N ATOM 236 N1 DA A 8 1.498 -10.764 4.011 1.00 0.00 N ATOM 237 C2 DA A 8 2.727 -10.760 3.498 1.00 0.00 C ATOM 238 N3 DA A 8 3.153 -11.315 2.366 1.00 0.00 N ATOM 239 C4 DA A 8 2.144 -11.962 1.720 1.00 0.00 C ATOM 0 H5' DA A 8 2.390 -10.467 -3.449 1.00 0.00 H new ATOM 0 H5'' DA A 8 3.015 -11.673 -4.557 1.00 0.00 H new ATOM 0 H4' DA A 8 4.659 -11.293 -2.830 1.00 0.00 H new ATOM 0 H3' DA A 8 3.801 -13.985 -3.372 1.00 0.00 H new ATOM 0 H2' DA A 8 2.464 -14.266 -1.512 1.00 0.00 H new ATOM 0 H2'' DA A 8 4.026 -14.687 -0.839 1.00 0.00 H new ATOM 0 H1' DA A 8 4.280 -12.655 0.254 1.00 0.00 H new ATOM 0 H8 DA A 8 0.674 -13.685 -0.565 1.00 0.00 H new ATOM 0 H61 DA A 8 -0.907 -10.878 4.729 1.00 0.00 H new ATOM 0 H62 DA A 8 -1.490 -11.825 3.356 1.00 0.00 H new ATOM 0 H2 DA A 8 3.475 -10.238 4.076 1.00 0.00 H new ATOM 251 P DC A 9 6.554 -14.531 -2.056 1.00 0.00 P ATOM 252 OP1 DC A 9 6.650 -15.716 -2.937 1.00 0.00 O ATOM 253 OP2 DC A 9 6.264 -14.683 -0.614 1.00 0.00 O ATOM 254 O5' DC A 9 7.904 -13.663 -2.168 1.00 0.00 O ATOM 255 C5' DC A 9 8.533 -13.460 -3.422 1.00 0.00 C ATOM 256 C4' DC A 9 9.067 -12.030 -3.506 1.00 0.00 C ATOM 257 O4' DC A 9 7.998 -11.118 -3.316 1.00 0.00 O ATOM 258 C3' DC A 9 10.117 -11.684 -2.453 1.00 0.00 C ATOM 259 O3' DC A 9 11.412 -12.083 -2.847 1.00 0.00 O ATOM 260 C2' DC A 9 9.986 -10.166 -2.426 1.00 0.00 C ATOM 261 C1' DC A 9 8.505 -9.926 -2.744 1.00 0.00 C ATOM 262 N1 DC A 9 7.741 -9.581 -1.511 1.00 0.00 N ATOM 263 C2 DC A 9 7.313 -8.263 -1.323 1.00 0.00 C ATOM 264 O2 DC A 9 7.354 -7.432 -2.230 1.00 0.00 O ATOM 265 N3 DC A 9 6.857 -7.903 -0.091 1.00 0.00 N ATOM 266 C4 DC A 9 6.752 -8.796 0.903 1.00 0.00 C ATOM 267 N4 DC A 9 6.417 -8.360 2.121 1.00 0.00 N ATOM 268 C5 DC A 9 7.041 -10.184 0.687 1.00 0.00 C ATOM 269 C6 DC A 9 7.536 -10.521 -0.526 1.00 0.00 C ATOM 0 H5' DC A 9 7.823 -13.641 -4.229 1.00 0.00 H new ATOM 0 H5'' DC A 9 9.349 -14.171 -3.550 1.00 0.00 H new ATOM 0 H4' DC A 9 9.532 -11.957 -4.489 1.00 0.00 H new ATOM 0 H3' DC A 9 9.971 -12.176 -1.491 1.00 0.00 H new ATOM 0 H2' DC A 9 10.258 -9.757 -1.453 1.00 0.00 H new ATOM 0 H2'' DC A 9 10.636 -9.694 -3.163 1.00 0.00 H new ATOM 0 HO3' DC A 9 12.055 -11.843 -2.148 1.00 0.00 H new ATOM 0 H1' DC A 9 8.401 -9.088 -3.433 1.00 0.00 H new ATOM 0 H41 DC A 9 6.331 -9.021 2.893 1.00 0.00 H new ATOM 0 H42 DC A 9 6.247 -7.367 2.278 1.00 0.00 H new ATOM 0 H5 DC A 9 6.872 -10.924 1.455 1.00 0.00 H new ATOM 0 H6 DC A 9 7.777 -11.554 -0.727 1.00 0.00 H new TER 282 DC A 9 ATOM 283 N THR B 1 3.378 -2.465 -2.855 1.00 0.00 N ATOM 284 CA THR B 1 3.512 -2.147 -4.276 1.00 0.00 C ATOM 285 C THR B 1 3.766 -3.397 -5.114 1.00 0.00 C ATOM 286 O THR B 1 4.176 -4.430 -4.594 1.00 0.00 O ATOM 287 CB THR B 1 4.683 -1.177 -4.496 1.00 0.00 C ATOM 288 OG1 THR B 1 5.845 -1.760 -3.909 1.00 0.00 O ATOM 289 CG2 THR B 1 4.375 0.202 -3.901 1.00 0.00 C ATOM 0 H3 THR B 1 3.057 -1.621 -2.339 1.00 0.00 H new ATOM 0 HA THR B 1 2.572 -1.692 -4.590 1.00 0.00 H new ATOM 0 HB THR B 1 4.851 -1.018 -5.561 1.00 0.00 H new ATOM 0 HG21 THR B 1 5.220 0.869 -4.071 1.00 0.00 H new ATOM 0 HG22 THR B 1 3.486 0.614 -4.379 1.00 0.00 H new ATOM 0 HG23 THR B 1 4.199 0.105 -2.830 1.00 0.00 H new HETATM 296 N DVA B 2 3.578 -3.255 -6.430 1.00 0.00 N HETATM 297 CA DVA B 2 4.184 -4.091 -7.457 1.00 0.00 C HETATM 298 CB DVA B 2 3.950 -3.438 -8.835 1.00 0.00 C HETATM 299 CG1 DVA B 2 4.606 -4.243 -9.964 1.00 0.00 C HETATM 300 CG2 DVA B 2 4.523 -2.012 -8.881 1.00 0.00 C HETATM 301 C DVA B 2 3.627 -5.521 -7.402 1.00 0.00 C HETATM 302 O DVA B 2 2.450 -5.707 -7.710 1.00 0.00 O HETATM 0 HG23 DVA B 2 4.038 -1.400 -8.120 1.00 0.00 H new HETATM 0 HG22 DVA B 2 5.596 -2.045 -8.690 1.00 0.00 H new HETATM 0 HG21 DVA B 2 4.342 -1.579 -9.865 1.00 0.00 H new HETATM 0 HG13 DVA B 2 5.681 -4.303 -9.791 1.00 0.00 H new HETATM 0 HG12 DVA B 2 4.186 -5.248 -9.986 1.00 0.00 H new HETATM 0 HG11 DVA B 2 4.419 -3.751 -10.918 1.00 0.00 H new HETATM 0 HB DVA B 2 2.870 -3.415 -8.979 1.00 0.00 H new HETATM 0 HA DVA B 2 5.257 -4.167 -7.281 1.00 0.00 H new HETATM 0 H DVA B 2 3.098 -2.394 -6.691 1.00 0.00 H new ATOM 312 N PRO B 3 4.429 -6.538 -7.029 1.00 0.00 N ATOM 313 CA PRO B 3 5.804 -6.461 -6.540 1.00 0.00 C ATOM 314 C PRO B 3 6.798 -6.210 -7.682 1.00 0.00 C ATOM 315 O PRO B 3 6.492 -6.540 -8.827 1.00 0.00 O ATOM 316 CB PRO B 3 6.068 -7.820 -5.884 1.00 0.00 C ATOM 317 CG PRO B 3 5.203 -8.769 -6.708 1.00 0.00 C ATOM 318 CD PRO B 3 3.970 -7.915 -6.993 1.00 0.00 C ATOM 0 HA PRO B 3 5.933 -5.631 -5.845 1.00 0.00 H new ATOM 0 HB2 PRO B 3 7.122 -8.092 -5.929 1.00 0.00 H new ATOM 0 HB3 PRO B 3 5.782 -7.823 -4.832 1.00 0.00 H new ATOM 0 HG2 PRO B 3 5.702 -9.082 -7.625 1.00 0.00 H new ATOM 0 HG3 PRO B 3 4.952 -9.675 -6.156 1.00 0.00 H new ATOM 0 HD2 PRO B 3 3.512 -8.197 -7.941 1.00 0.00 H new ATOM 0 HD3 PRO B 3 3.214 -8.053 -6.220 1.00 0.00 H new HETATM 326 N SAR B 4 7.984 -5.636 -7.399 1.00 0.00 N HETATM 327 CA SAR B 4 8.436 -5.306 -6.044 1.00 0.00 C HETATM 328 C SAR B 4 8.078 -3.864 -5.650 1.00 0.00 C HETATM 329 O SAR B 4 7.549 -3.134 -6.486 1.00 0.00 O HETATM 330 CN SAR B 4 8.913 -5.323 -8.480 1.00 0.00 C HETATM 0 HN3 SAR B 4 9.120 -4.253 -8.484 1.00 0.00 H new HETATM 0 HN2 SAR B 4 9.843 -5.872 -8.331 1.00 0.00 H new HETATM 0 HN1 SAR B 4 8.471 -5.611 -9.434 1.00 0.00 H new HETATM 0 HA3 SAR B 4 7.985 -5.998 -5.333 1.00 0.00 H new HETATM 0 HA2 SAR B 4 9.516 -5.442 -5.979 1.00 0.00 H new HETATM 336 N MVA B 5 8.397 -3.451 -4.403 1.00 0.00 N HETATM 337 CN MVA B 5 9.041 -4.361 -3.453 1.00 0.00 C HETATM 338 CA MVA B 5 8.279 -2.054 -3.951 1.00 0.00 C HETATM 339 CB MVA B 5 9.621 -1.314 -4.166 1.00 0.00 C HETATM 340 CG1 MVA B 5 10.092 -1.220 -5.626 1.00 0.00 C HETATM 341 CG2 MVA B 5 9.617 0.074 -3.515 1.00 0.00 C HETATM 342 C MVA B 5 7.023 -1.325 -4.464 1.00 0.00 C HETATM 343 O MVA B 5 7.131 -0.431 -5.301 1.00 0.00 O HETATM 0 HG23 MVA B 5 8.820 0.678 -3.950 1.00 0.00 H new HETATM 0 HG22 MVA B 5 9.451 -0.028 -2.443 1.00 0.00 H new HETATM 0 HG21 MVA B 5 10.577 0.560 -3.689 1.00 0.00 H new HETATM 0 HG13 MVA B 5 10.224 -2.223 -6.031 1.00 0.00 H new HETATM 0 HG12 MVA B 5 9.347 -0.686 -6.215 1.00 0.00 H new HETATM 0 HG11 MVA B 5 11.040 -0.684 -5.669 1.00 0.00 H new HETATM 0 HN3 MVA B 5 10.054 -4.015 -3.247 1.00 0.00 H new HETATM 0 HN2 MVA B 5 8.469 -4.382 -2.525 1.00 0.00 H new HETATM 0 HN1 MVA B 5 9.080 -5.364 -3.879 1.00 0.00 H new HETATM 0 HB MVA B 5 10.352 -1.948 -3.664 1.00 0.00 H new HETATM 0 HA MVA B 5 8.097 -2.058 -2.876 1.00 0.00 H new HETATM 355 C1 PXZ B 6 2.515 -2.138 -0.654 1.00 0.00 C HETATM 356 C PXZ B 6 2.458 -1.913 -2.049 1.00 0.00 C HETATM 357 O PXZ B 6 1.589 -1.167 -2.499 1.00 0.00 O HETATM 358 C2 PXZ B 6 2.355 -1.066 0.259 1.00 0.00 C HETATM 359 N2 PXZ B 6 1.953 0.148 -0.149 1.00 0.00 N HETATM 360 C3 PXZ B 6 2.635 -1.253 1.623 1.00 0.00 C HETATM 361 O3 PXZ B 6 2.555 -0.143 2.521 1.00 0.00 O HETATM 362 C4 PXZ B 6 2.983 -2.521 2.112 1.00 0.00 C HETATM 363 O5 PXZ B 6 3.132 -4.870 1.742 1.00 0.00 O HETATM 364 C6 PXZ B 6 3.264 -7.227 1.430 1.00 0.00 C HETATM 365 C7 PXZ B 6 3.334 -8.325 0.555 1.00 0.00 C HETATM 366 C8 PXZ B 6 3.178 -8.138 -0.827 1.00 0.00 C HETATM 367 C9 PXZ B 6 2.854 -6.868 -1.343 1.00 0.00 C HETATM 368 C' PXZ B 6 2.546 -6.752 -2.714 1.00 0.00 C HETATM 369 O' PXZ B 6 3.202 -7.421 -3.512 1.00 0.00 O HETATM 370 N10 PXZ B 6 2.699 -4.507 -0.952 1.00 0.00 N HETATM 371 C11 PXZ B 6 2.738 -3.436 -0.141 1.00 0.00 C HETATM 372 C12 PXZ B 6 2.961 -3.628 1.242 1.00 0.00 C HETATM 373 C13 PXZ B 6 3.087 -5.932 0.908 1.00 0.00 C HETATM 374 C14 PXZ B 6 2.866 -5.752 -0.476 1.00 0.00 C HETATM 375 C15 PXZ B 6 3.362 -2.685 3.575 1.00 0.00 C HETATM 376 C16 PXZ B 6 3.374 -7.439 2.929 1.00 0.00 C HETATM 0 HN22 PXZ B 6 1.845 0.904 0.528 1.00 0.00 H new HETATM 0 HN21 PXZ B 6 1.755 0.315 -1.136 1.00 0.00 H new HETATM 0 H163 PXZ B 6 2.569 -8.092 3.264 1.00 0.00 H new HETATM 0 H162 PXZ B 6 4.335 -7.898 3.162 1.00 0.00 H new HETATM 0 H161 PXZ B 6 3.298 -6.479 3.439 1.00 0.00 H new HETATM 0 H153 PXZ B 6 4.231 -2.066 3.797 1.00 0.00 H new HETATM 0 H152 PXZ B 6 2.527 -2.377 4.204 1.00 0.00 H new HETATM 0 H151 PXZ B 6 3.600 -3.730 3.774 1.00 0.00 H new HETATM 0 H8 PXZ B 6 3.308 -8.981 -1.506 1.00 0.00 H new HETATM 0 H7 PXZ B 6 3.510 -9.325 0.951 1.00 0.00 H new ATOM 387 N THR B 7 1.531 -5.975 -3.126 1.00 0.00 N ATOM 388 CA THR B 7 1.176 -5.818 -4.537 1.00 0.00 C ATOM 389 C THR B 7 0.695 -4.399 -4.827 1.00 0.00 C ATOM 390 O THR B 7 0.412 -3.636 -3.909 1.00 0.00 O ATOM 391 CB THR B 7 0.071 -6.800 -4.964 1.00 0.00 C ATOM 392 OG1 THR B 7 -1.114 -6.508 -4.228 1.00 0.00 O ATOM 393 CG2 THR B 7 0.449 -8.271 -4.781 1.00 0.00 C ATOM 0 HA THR B 7 2.082 -6.029 -5.106 1.00 0.00 H new ATOM 0 HB THR B 7 -0.086 -6.661 -6.034 1.00 0.00 H new ATOM 0 HG21 THR B 7 -0.379 -8.902 -5.103 1.00 0.00 H new ATOM 0 HG22 THR B 7 1.332 -8.497 -5.379 1.00 0.00 H new ATOM 0 HG23 THR B 7 0.664 -8.463 -3.730 1.00 0.00 H new HETATM 400 N DVA B 8 0.547 -4.088 -6.121 1.00 0.00 N HETATM 401 CA DVA B 8 -0.302 -3.021 -6.631 1.00 0.00 C HETATM 402 CB DVA B 8 -0.460 -3.180 -8.157 1.00 0.00 C HETATM 403 CG1 DVA B 8 -1.406 -2.117 -8.731 1.00 0.00 C HETATM 404 CG2 DVA B 8 -1.023 -4.562 -8.526 1.00 0.00 C HETATM 405 C DVA B 8 0.268 -1.643 -6.263 1.00 0.00 C HETATM 406 O DVA B 8 1.319 -1.279 -6.792 1.00 0.00 O HETATM 0 HG23 DVA B 8 -0.347 -5.338 -8.167 1.00 0.00 H new HETATM 0 HG22 DVA B 8 -2.001 -4.692 -8.064 1.00 0.00 H new HETATM 0 HG21 DVA B 8 -1.121 -4.638 -9.609 1.00 0.00 H new HETATM 0 HG13 DVA B 8 -2.388 -2.216 -8.268 1.00 0.00 H new HETATM 0 HG12 DVA B 8 -1.006 -1.124 -8.525 1.00 0.00 H new HETATM 0 HG11 DVA B 8 -1.497 -2.255 -9.808 1.00 0.00 H new HETATM 0 HB DVA B 8 0.537 -3.063 -8.582 1.00 0.00 H new HETATM 0 HA DVA B 8 -1.287 -3.092 -6.169 1.00 0.00 H new HETATM 0 H DVA B 8 0.929 -4.785 -6.760 1.00 0.00 H new ATOM 416 N PRO B 9 -0.395 -0.861 -5.388 1.00 0.00 N ATOM 417 CA PRO B 9 -1.593 -1.204 -4.627 1.00 0.00 C ATOM 418 C PRO B 9 -2.860 -1.096 -5.488 1.00 0.00 C ATOM 419 O PRO B 9 -2.867 -0.309 -6.435 1.00 0.00 O ATOM 420 CB PRO B 9 -1.629 -0.188 -3.482 1.00 0.00 C ATOM 421 CG PRO B 9 -1.006 1.057 -4.109 1.00 0.00 C ATOM 422 CD PRO B 9 0.064 0.472 -5.031 1.00 0.00 C ATOM 0 HA PRO B 9 -1.563 -2.234 -4.272 1.00 0.00 H new ATOM 0 HB2 PRO B 9 -2.647 -0.001 -3.140 1.00 0.00 H new ATOM 0 HB3 PRO B 9 -1.060 -0.533 -2.618 1.00 0.00 H new ATOM 0 HG2 PRO B 9 -1.741 1.642 -4.662 1.00 0.00 H new ATOM 0 HG3 PRO B 9 -0.575 1.717 -3.356 1.00 0.00 H new ATOM 0 HD2 PRO B 9 0.193 1.090 -5.919 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.030 0.430 -4.529 1.00 0.00 H new HETATM 430 N SAR B 10 -3.936 -1.855 -5.193 1.00 0.00 N HETATM 431 CA SAR B 10 -4.016 -2.825 -4.094 1.00 0.00 C HETATM 432 C SAR B 10 -3.716 -4.254 -4.580 1.00 0.00 C HETATM 433 O SAR B 10 -3.518 -4.449 -5.778 1.00 0.00 O HETATM 434 CN SAR B 10 -5.130 -1.750 -6.029 1.00 0.00 C HETATM 0 HN3 SAR B 10 -5.339 -2.716 -6.488 1.00 0.00 H new HETATM 0 HN2 SAR B 10 -5.979 -1.448 -5.415 1.00 0.00 H new HETATM 0 HN1 SAR B 10 -4.964 -1.007 -6.809 1.00 0.00 H new HETATM 0 HA3 SAR B 10 -3.308 -2.550 -3.312 1.00 0.00 H new HETATM 0 HA2 SAR B 10 -5.011 -2.792 -3.650 1.00 0.00 H new HETATM 440 N MVA B 11 -3.710 -5.257 -3.676 1.00 0.00 N HETATM 441 CN MVA B 11 -3.970 -5.009 -2.262 1.00 0.00 C HETATM 442 CA MVA B 11 -3.552 -6.665 -4.069 1.00 0.00 C HETATM 443 CB MVA B 11 -4.828 -7.187 -4.771 1.00 0.00 C HETATM 444 CG1 MVA B 11 -4.825 -8.722 -4.858 1.00 0.00 C HETATM 445 CG2 MVA B 11 -6.104 -6.777 -4.019 1.00 0.00 C HETATM 446 C MVA B 11 -2.268 -6.856 -4.887 1.00 0.00 C HETATM 447 O MVA B 11 -2.346 -7.269 -6.045 1.00 0.00 O HETATM 0 HG23 MVA B 11 -6.079 -7.186 -3.009 1.00 0.00 H new HETATM 0 HG22 MVA B 11 -6.163 -5.690 -3.968 1.00 0.00 H new HETATM 0 HG21 MVA B 11 -6.977 -7.164 -4.545 1.00 0.00 H new HETATM 0 HG13 MVA B 11 -3.955 -9.053 -5.426 1.00 0.00 H new HETATM 0 HG12 MVA B 11 -4.784 -9.143 -3.854 1.00 0.00 H new HETATM 0 HG11 MVA B 11 -5.734 -9.060 -5.356 1.00 0.00 H new HETATM 0 HN3 MVA B 11 -4.893 -5.508 -1.969 1.00 0.00 H new HETATM 0 HN2 MVA B 11 -3.143 -5.396 -1.667 1.00 0.00 H new HETATM 0 HN1 MVA B 11 -4.068 -3.937 -2.093 1.00 0.00 H new HETATM 0 HB MVA B 11 -4.824 -6.744 -5.767 1.00 0.00 H new HETATM 0 HA MVA B 11 -3.434 -7.280 -3.177 1.00 0.00 H new TER 459 MVA B 11