USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=3 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 150:sc= 0 (180deg=0) USER MOD Single : A 9 DC O3' : rot 180:sc= 0 USER MOD Single : B 1 THR N :NH3+ -169:sc= -1.32 (180deg=-1.56) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 9.120 2.809 -1.234 1.00 0.00 O ATOM 2 C5' DG A 1 7.815 3.227 -0.898 1.00 0.00 C ATOM 3 C4' DG A 1 6.783 2.182 -1.333 1.00 0.00 C ATOM 4 O4' DG A 1 6.943 0.971 -0.624 1.00 0.00 O ATOM 5 C3' DG A 1 5.356 2.665 -1.044 1.00 0.00 C ATOM 6 O3' DG A 1 4.719 3.014 -2.260 1.00 0.00 O ATOM 7 C2' DG A 1 4.691 1.441 -0.407 1.00 0.00 C ATOM 8 C1' DG A 1 5.695 0.318 -0.670 1.00 0.00 C ATOM 9 N9 DG A 1 5.661 -0.760 0.344 1.00 0.00 N ATOM 10 C8 DG A 1 5.811 -0.637 1.702 1.00 0.00 C ATOM 11 N7 DG A 1 5.948 -1.766 2.333 1.00 0.00 N ATOM 12 C5 DG A 1 5.882 -2.718 1.324 1.00 0.00 C ATOM 13 C6 DG A 1 6.007 -4.137 1.406 1.00 0.00 C ATOM 14 O6 DG A 1 6.154 -4.828 2.411 1.00 0.00 O ATOM 15 N1 DG A 1 5.948 -4.746 0.157 1.00 0.00 N ATOM 16 C2 DG A 1 5.737 -4.076 -1.032 1.00 0.00 C ATOM 17 N2 DG A 1 5.702 -4.826 -2.138 1.00 0.00 N ATOM 18 N3 DG A 1 5.584 -2.742 -1.109 1.00 0.00 N ATOM 19 C4 DG A 1 5.685 -2.118 0.101 1.00 0.00 C ATOM 0 H5' DG A 1 7.598 4.181 -1.378 1.00 0.00 H new ATOM 0 H5'' DG A 1 7.745 3.389 0.178 1.00 0.00 H new ATOM 0 H4' DG A 1 6.940 2.029 -2.401 1.00 0.00 H new ATOM 0 H3' DG A 1 5.309 3.546 -0.403 1.00 0.00 H new ATOM 0 H2' DG A 1 4.520 1.586 0.660 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.722 1.229 -0.859 1.00 0.00 H new ATOM 0 HO5' DG A 1 9.765 3.490 -0.950 1.00 0.00 H new ATOM 0 H1' DG A 1 5.476 -0.180 -1.614 1.00 0.00 H new ATOM 0 H8 DG A 1 5.815 0.318 2.206 1.00 0.00 H new ATOM 0 H1 DG A 1 6.069 -5.758 0.116 1.00 0.00 H new ATOM 0 H21 DG A 1 5.549 -4.388 -3.047 1.00 0.00 H new ATOM 0 H22 DG A 1 5.828 -5.836 -2.073 1.00 0.00 H new ATOM 32 P DT A 2 3.778 4.320 -2.374 1.00 0.00 P ATOM 33 OP1 DT A 2 3.047 4.248 -3.659 1.00 0.00 O ATOM 34 OP2 DT A 2 4.617 5.501 -2.072 1.00 0.00 O ATOM 35 O5' DT A 2 2.723 4.142 -1.171 1.00 0.00 O ATOM 36 C5' DT A 2 1.497 3.462 -1.349 1.00 0.00 C ATOM 37 C4' DT A 2 0.830 3.251 0.012 1.00 0.00 C ATOM 38 O4' DT A 2 1.672 2.508 0.858 1.00 0.00 O ATOM 39 C3' DT A 2 0.524 4.534 0.786 1.00 0.00 C ATOM 40 O3' DT A 2 -0.704 5.050 0.294 1.00 0.00 O ATOM 41 C2' DT A 2 0.554 4.050 2.243 1.00 0.00 C ATOM 42 C1' DT A 2 1.181 2.655 2.172 1.00 0.00 C ATOM 43 N1 DT A 2 2.310 2.447 3.119 1.00 0.00 N ATOM 44 C2 DT A 2 2.161 1.544 4.172 1.00 0.00 C ATOM 45 O2 DT A 2 1.079 1.076 4.513 1.00 0.00 O ATOM 46 N3 DT A 2 3.323 1.174 4.836 1.00 0.00 N ATOM 47 C4 DT A 2 4.603 1.625 4.546 1.00 0.00 C ATOM 48 O4 DT A 2 5.567 1.150 5.140 1.00 0.00 O ATOM 49 C5 DT A 2 4.657 2.649 3.516 1.00 0.00 C ATOM 50 C7 DT A 2 5.984 3.280 3.142 1.00 0.00 C ATOM 51 C6 DT A 2 3.533 3.014 2.850 1.00 0.00 C ATOM 0 H5' DT A 2 1.669 2.502 -1.835 1.00 0.00 H new ATOM 0 H5'' DT A 2 0.841 4.037 -2.002 1.00 0.00 H new ATOM 0 H4' DT A 2 -0.106 2.748 -0.233 1.00 0.00 H new ATOM 0 H3' DT A 2 1.210 5.375 0.684 1.00 0.00 H new ATOM 0 H2' DT A 2 1.143 4.718 2.871 1.00 0.00 H new ATOM 0 H2'' DT A 2 -0.448 4.013 2.670 1.00 0.00 H new ATOM 0 H1' DT A 2 0.418 1.925 2.444 1.00 0.00 H new ATOM 0 H3 DT A 2 3.227 0.512 5.606 1.00 0.00 H new ATOM 0 H71 DT A 2 5.962 3.579 2.094 1.00 0.00 H new ATOM 0 H72 DT A 2 6.159 4.157 3.766 1.00 0.00 H new ATOM 0 H73 DT A 2 6.786 2.559 3.297 1.00 0.00 H new ATOM 0 H6 DT A 2 3.601 3.773 2.085 1.00 0.00 H new ATOM 64 P DC A 3 -1.615 6.158 1.042 1.00 0.00 P ATOM 65 OP1 DC A 3 -1.800 7.308 0.130 1.00 0.00 O ATOM 66 OP2 DC A 3 -1.110 6.383 2.415 1.00 0.00 O ATOM 67 O5' DC A 3 -3.006 5.338 1.135 1.00 0.00 O ATOM 68 C5' DC A 3 -3.796 5.120 -0.026 1.00 0.00 C ATOM 69 C4' DC A 3 -4.143 3.640 -0.220 1.00 0.00 C ATOM 70 O4' DC A 3 -2.998 2.813 -0.143 1.00 0.00 O ATOM 71 C3' DC A 3 -5.106 3.068 0.814 1.00 0.00 C ATOM 72 O3' DC A 3 -6.437 3.482 0.548 1.00 0.00 O ATOM 73 C2' DC A 3 -4.890 1.576 0.563 1.00 0.00 C ATOM 74 C1' DC A 3 -3.452 1.481 0.029 1.00 0.00 C ATOM 75 N1 DC A 3 -2.564 0.753 0.977 1.00 0.00 N ATOM 76 C2 DC A 3 -1.995 -0.469 0.597 1.00 0.00 C ATOM 77 O2 DC A 3 -2.144 -0.933 -0.532 1.00 0.00 O ATOM 78 N3 DC A 3 -1.256 -1.152 1.517 1.00 0.00 N ATOM 79 C4 DC A 3 -1.060 -0.667 2.751 1.00 0.00 C ATOM 80 N4 DC A 3 -0.316 -1.371 3.607 1.00 0.00 N ATOM 81 C5 DC A 3 -1.616 0.592 3.153 1.00 0.00 C ATOM 82 C6 DC A 3 -2.342 1.264 2.233 1.00 0.00 C ATOM 0 H5' DC A 3 -3.259 5.484 -0.902 1.00 0.00 H new ATOM 0 H5'' DC A 3 -4.716 5.700 0.048 1.00 0.00 H new ATOM 0 H4' DC A 3 -4.607 3.633 -1.206 1.00 0.00 H new ATOM 0 H3' DC A 3 -4.941 3.378 1.846 1.00 0.00 H new ATOM 0 H2' DC A 3 -5.013 0.997 1.479 1.00 0.00 H new ATOM 0 H2'' DC A 3 -5.608 1.187 -0.159 1.00 0.00 H new ATOM 0 H1' DC A 3 -3.431 0.924 -0.908 1.00 0.00 H new ATOM 0 H41 DC A 3 -0.155 -1.020 4.551 1.00 0.00 H new ATOM 0 H42 DC A 3 0.091 -2.260 3.317 1.00 0.00 H new ATOM 0 H5 DC A 3 -1.461 0.985 4.147 1.00 0.00 H new ATOM 0 H6 DC A 3 -2.758 2.227 2.491 1.00 0.00 H new ATOM 94 P DA A 4 -7.649 3.242 1.593 1.00 0.00 P ATOM 95 OP1 DA A 4 -8.871 3.854 1.025 1.00 0.00 O ATOM 96 OP2 DA A 4 -7.187 3.645 2.939 1.00 0.00 O ATOM 97 O5' DA A 4 -7.852 1.645 1.603 1.00 0.00 O ATOM 98 C5' DA A 4 -8.378 0.942 0.491 1.00 0.00 C ATOM 99 C4' DA A 4 -8.154 -0.570 0.660 1.00 0.00 C ATOM 100 O4' DA A 4 -6.909 -0.772 1.319 1.00 0.00 O ATOM 101 C3' DA A 4 -9.217 -1.271 1.517 1.00 0.00 C ATOM 102 O3' DA A 4 -9.219 -2.651 1.169 1.00 0.00 O ATOM 103 C2' DA A 4 -8.660 -1.002 2.907 1.00 0.00 C ATOM 104 C1' DA A 4 -7.166 -1.191 2.650 1.00 0.00 C ATOM 105 N9 DA A 4 -6.296 -0.547 3.663 1.00 0.00 N ATOM 106 C8 DA A 4 -6.546 0.523 4.490 1.00 0.00 C ATOM 107 N7 DA A 4 -5.627 0.740 5.388 1.00 0.00 N ATOM 108 C5 DA A 4 -4.697 -0.262 5.151 1.00 0.00 C ATOM 109 C6 DA A 4 -3.504 -0.642 5.802 1.00 0.00 C ATOM 110 N6 DA A 4 -3.011 0.015 6.858 1.00 0.00 N ATOM 111 N1 DA A 4 -2.846 -1.727 5.352 1.00 0.00 N ATOM 112 C2 DA A 4 -3.330 -2.382 4.299 1.00 0.00 C ATOM 113 N3 DA A 4 -4.418 -2.109 3.584 1.00 0.00 N ATOM 114 C4 DA A 4 -5.082 -1.034 4.084 1.00 0.00 C ATOM 0 H5' DA A 4 -7.899 1.287 -0.425 1.00 0.00 H new ATOM 0 H5'' DA A 4 -9.443 1.150 0.392 1.00 0.00 H new ATOM 0 H4' DA A 4 -8.194 -0.993 -0.344 1.00 0.00 H new ATOM 0 H3' DA A 4 -10.251 -0.942 1.409 1.00 0.00 H new ATOM 0 H2' DA A 4 -8.896 0.002 3.261 1.00 0.00 H new ATOM 0 H2'' DA A 4 -9.044 -1.701 3.650 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.907 -2.244 2.757 1.00 0.00 H new ATOM 0 H8 DA A 4 -7.432 1.134 4.402 1.00 0.00 H new ATOM 0 H61 DA A 4 -2.144 -0.299 7.295 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.502 0.830 7.226 1.00 0.00 H new ATOM 0 H2 DA A 4 -2.766 -3.248 3.984 1.00 0.00 H new ATOM 126 P DC A 5 -10.000 -3.793 2.015 1.00 0.00 P ATOM 127 OP1 DC A 5 -10.322 -4.907 1.097 1.00 0.00 O ATOM 128 OP2 DC A 5 -11.080 -3.149 2.796 1.00 0.00 O ATOM 129 O5' DC A 5 -8.868 -4.309 3.049 1.00 0.00 O ATOM 130 C5' DC A 5 -7.674 -4.902 2.577 1.00 0.00 C ATOM 131 C4' DC A 5 -6.620 -5.100 3.678 1.00 0.00 C ATOM 132 O4' DC A 5 -6.529 -3.953 4.488 1.00 0.00 O ATOM 133 C3' DC A 5 -6.893 -6.329 4.545 1.00 0.00 C ATOM 134 O3' DC A 5 -5.679 -6.840 5.077 1.00 0.00 O ATOM 135 C2' DC A 5 -7.604 -5.636 5.711 1.00 0.00 C ATOM 136 C1' DC A 5 -6.803 -4.323 5.814 1.00 0.00 C ATOM 137 N1 DC A 5 -7.482 -3.158 6.445 1.00 0.00 N ATOM 138 C2 DC A 5 -6.723 -2.261 7.204 1.00 0.00 C ATOM 139 O2 DC A 5 -5.533 -2.462 7.430 1.00 0.00 O ATOM 140 N3 DC A 5 -7.325 -1.132 7.678 1.00 0.00 N ATOM 141 C4 DC A 5 -8.597 -0.843 7.372 1.00 0.00 C ATOM 142 N4 DC A 5 -9.131 0.287 7.849 1.00 0.00 N ATOM 143 C5 DC A 5 -9.360 -1.690 6.501 1.00 0.00 C ATOM 144 C6 DC A 5 -8.757 -2.822 6.067 1.00 0.00 C ATOM 0 H5' DC A 5 -7.253 -4.278 1.788 1.00 0.00 H new ATOM 0 H5'' DC A 5 -7.908 -5.868 2.129 1.00 0.00 H new ATOM 0 H4' DC A 5 -5.669 -5.266 3.171 1.00 0.00 H new ATOM 0 H3' DC A 5 -7.408 -7.140 4.030 1.00 0.00 H new ATOM 0 H2' DC A 5 -8.659 -5.459 5.503 1.00 0.00 H new ATOM 0 H2'' DC A 5 -7.554 -6.221 6.629 1.00 0.00 H new ATOM 0 H1' DC A 5 -5.949 -4.536 6.457 1.00 0.00 H new ATOM 0 H41 DC A 5 -10.098 0.527 7.629 1.00 0.00 H new ATOM 0 H42 DC A 5 -8.572 0.909 8.433 1.00 0.00 H new ATOM 0 H5 DC A 5 -10.367 -1.437 6.206 1.00 0.00 H new ATOM 0 H6 DC A 5 -9.297 -3.481 5.403 1.00 0.00 H new ATOM 156 P DC A 6 -5.277 -8.412 5.081 1.00 0.00 P ATOM 157 OP1 DC A 6 -4.964 -8.765 6.484 1.00 0.00 O ATOM 158 OP2 DC A 6 -4.241 -8.619 4.050 1.00 0.00 O ATOM 159 O5' DC A 6 -6.601 -9.251 4.676 1.00 0.00 O ATOM 160 C5' DC A 6 -6.574 -10.251 3.658 1.00 0.00 C ATOM 161 C4' DC A 6 -6.592 -9.741 2.195 1.00 0.00 C ATOM 162 O4' DC A 6 -6.640 -8.333 2.064 1.00 0.00 O ATOM 163 C3' DC A 6 -5.364 -10.126 1.367 1.00 0.00 C ATOM 164 O3' DC A 6 -5.366 -11.482 0.958 1.00 0.00 O ATOM 165 C2' DC A 6 -5.530 -9.199 0.162 1.00 0.00 C ATOM 166 C1' DC A 6 -6.302 -8.004 0.722 1.00 0.00 C ATOM 167 N1 DC A 6 -5.466 -6.772 0.689 1.00 0.00 N ATOM 168 C2 DC A 6 -5.934 -5.636 0.021 1.00 0.00 C ATOM 169 O2 DC A 6 -6.923 -5.686 -0.707 1.00 0.00 O ATOM 170 N3 DC A 6 -5.266 -4.457 0.199 1.00 0.00 N ATOM 171 C4 DC A 6 -4.172 -4.388 0.970 1.00 0.00 C ATOM 172 N4 DC A 6 -3.597 -3.205 1.190 1.00 0.00 N ATOM 173 C5 DC A 6 -3.654 -5.551 1.626 1.00 0.00 C ATOM 174 C6 DC A 6 -4.325 -6.708 1.448 1.00 0.00 C ATOM 0 H5' DC A 6 -7.431 -10.909 3.802 1.00 0.00 H new ATOM 0 H5'' DC A 6 -5.679 -10.858 3.798 1.00 0.00 H new ATOM 0 H4' DC A 6 -7.500 -10.223 1.834 1.00 0.00 H new ATOM 0 H3' DC A 6 -4.428 -10.024 1.916 1.00 0.00 H new ATOM 0 H2' DC A 6 -4.565 -8.896 -0.245 1.00 0.00 H new ATOM 0 H2'' DC A 6 -6.078 -9.686 -0.645 1.00 0.00 H new ATOM 0 H1' DC A 6 -7.192 -7.805 0.126 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.764 -3.144 1.776 1.00 0.00 H new ATOM 0 H42 DC A 6 -3.990 -2.361 0.773 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.765 -5.504 2.237 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.954 -7.608 1.916 1.00 0.00 H new ATOM 186 P DG A 7 -4.009 -12.364 0.947 1.00 0.00 P ATOM 187 OP1 DG A 7 -4.298 -13.633 0.243 1.00 0.00 O ATOM 188 OP2 DG A 7 -3.473 -12.399 2.326 1.00 0.00 O ATOM 189 O5' DG A 7 -2.993 -11.499 0.038 1.00 0.00 O ATOM 190 C5' DG A 7 -3.211 -11.295 -1.345 1.00 0.00 C ATOM 191 C4' DG A 7 -2.162 -10.319 -1.889 1.00 0.00 C ATOM 192 O4' DG A 7 -2.068 -9.158 -1.078 1.00 0.00 O ATOM 193 C3' DG A 7 -0.765 -10.946 -1.960 1.00 0.00 C ATOM 194 O3' DG A 7 -0.350 -10.994 -3.313 1.00 0.00 O ATOM 195 C2' DG A 7 0.100 -9.964 -1.170 1.00 0.00 C ATOM 196 C1' DG A 7 -0.739 -8.689 -1.161 1.00 0.00 C ATOM 197 N9 DG A 7 -0.429 -7.789 -0.023 1.00 0.00 N ATOM 198 C8 DG A 7 -0.181 -8.125 1.287 1.00 0.00 C ATOM 199 N7 DG A 7 -0.106 -7.110 2.096 1.00 0.00 N ATOM 200 C5 DG A 7 -0.305 -6.013 1.272 1.00 0.00 C ATOM 201 C6 DG A 7 -0.357 -4.629 1.608 1.00 0.00 C ATOM 202 O6 DG A 7 -0.232 -4.116 2.717 1.00 0.00 O ATOM 203 N1 DG A 7 -0.589 -3.822 0.501 1.00 0.00 N ATOM 204 C2 DG A 7 -0.735 -4.293 -0.788 1.00 0.00 C ATOM 205 N2 DG A 7 -0.978 -3.368 -1.720 1.00 0.00 N ATOM 206 N3 DG A 7 -0.665 -5.597 -1.118 1.00 0.00 N ATOM 207 C4 DG A 7 -0.468 -6.409 -0.037 1.00 0.00 C ATOM 0 H5' DG A 7 -4.213 -10.899 -1.512 1.00 0.00 H new ATOM 0 H5'' DG A 7 -3.151 -12.244 -1.877 1.00 0.00 H new ATOM 0 H4' DG A 7 -2.497 -10.059 -2.893 1.00 0.00 H new ATOM 0 H3' DG A 7 -0.713 -11.962 -1.568 1.00 0.00 H new ATOM 0 H2' DG A 7 0.297 -10.323 -0.160 1.00 0.00 H new ATOM 0 H2'' DG A 7 1.067 -9.806 -1.647 1.00 0.00 H new ATOM 0 H1' DG A 7 -0.542 -8.084 -2.046 1.00 0.00 H new ATOM 0 H8 DG A 7 -0.059 -9.146 1.616 1.00 0.00 H new ATOM 0 H1 DG A 7 -0.656 -2.815 0.651 1.00 0.00 H new ATOM 0 H21 DG A 7 -1.097 -3.645 -2.694 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.045 -2.385 -1.457 1.00 0.00 H new ATOM 219 P DA A 8 0.267 -12.329 -3.976 1.00 0.00 P ATOM 220 OP1 DA A 8 0.668 -12.013 -5.365 1.00 0.00 O ATOM 221 OP2 DA A 8 -0.662 -13.449 -3.713 1.00 0.00 O ATOM 222 O5' DA A 8 1.598 -12.559 -3.102 1.00 0.00 O ATOM 223 C5' DA A 8 2.740 -11.738 -3.255 1.00 0.00 C ATOM 224 C4' DA A 8 3.659 -11.959 -2.056 1.00 0.00 C ATOM 225 O4' DA A 8 2.960 -11.568 -0.894 1.00 0.00 O ATOM 226 C3' DA A 8 4.118 -13.416 -1.895 1.00 0.00 C ATOM 227 O3' DA A 8 5.493 -13.425 -2.257 1.00 0.00 O ATOM 228 C2' DA A 8 3.676 -13.780 -0.470 1.00 0.00 C ATOM 229 C1' DA A 8 3.257 -12.451 0.162 1.00 0.00 C ATOM 230 N9 DA A 8 2.023 -12.537 0.982 1.00 0.00 N ATOM 231 C8 DA A 8 0.822 -13.127 0.663 1.00 0.00 C ATOM 232 N7 DA A 8 -0.157 -12.829 1.470 1.00 0.00 N ATOM 233 C5 DA A 8 0.427 -11.973 2.395 1.00 0.00 C ATOM 234 C6 DA A 8 -0.084 -11.252 3.496 1.00 0.00 C ATOM 235 N6 DA A 8 -1.376 -11.267 3.845 1.00 0.00 N ATOM 236 N1 DA A 8 0.767 -10.485 4.207 1.00 0.00 N ATOM 237 C2 DA A 8 2.044 -10.420 3.835 1.00 0.00 C ATOM 238 N3 DA A 8 2.639 -11.023 2.809 1.00 0.00 N ATOM 239 C4 DA A 8 1.762 -11.801 2.116 1.00 0.00 C ATOM 0 H5' DA A 8 2.447 -10.690 -3.320 1.00 0.00 H new ATOM 0 H5'' DA A 8 3.260 -11.982 -4.181 1.00 0.00 H new ATOM 0 H4' DA A 8 4.559 -11.365 -2.217 1.00 0.00 H new ATOM 0 H3' DA A 8 3.696 -14.198 -2.526 1.00 0.00 H new ATOM 0 H2' DA A 8 2.849 -14.490 -0.482 1.00 0.00 H new ATOM 0 H2'' DA A 8 4.488 -14.245 0.089 1.00 0.00 H new ATOM 0 H1' DA A 8 4.073 -12.133 0.810 1.00 0.00 H new ATOM 0 H8 DA A 8 0.700 -13.783 -0.186 1.00 0.00 H new ATOM 0 H61 DA A 8 -1.693 -10.727 4.650 1.00 0.00 H new ATOM 0 H62 DA A 8 -2.044 -11.818 3.306 1.00 0.00 H new ATOM 0 H2 DA A 8 2.680 -9.796 4.446 1.00 0.00 H new ATOM 251 P DC A 9 6.551 -14.630 -2.044 1.00 0.00 P ATOM 252 OP1 DC A 9 6.576 -15.475 -3.258 1.00 0.00 O ATOM 253 OP2 DC A 9 6.383 -15.246 -0.710 1.00 0.00 O ATOM 254 O5' DC A 9 7.877 -13.713 -1.999 1.00 0.00 O ATOM 255 C5' DC A 9 8.458 -13.244 -3.207 1.00 0.00 C ATOM 256 C4' DC A 9 9.013 -11.826 -3.053 1.00 0.00 C ATOM 257 O4' DC A 9 7.986 -10.933 -2.669 1.00 0.00 O ATOM 258 C3' DC A 9 10.090 -11.660 -1.988 1.00 0.00 C ATOM 259 O3' DC A 9 11.357 -12.086 -2.442 1.00 0.00 O ATOM 260 C2' DC A 9 10.044 -10.147 -1.788 1.00 0.00 C ATOM 261 C1' DC A 9 8.596 -9.768 -2.144 1.00 0.00 C ATOM 262 N1 DC A 9 7.835 -9.303 -0.951 1.00 0.00 N ATOM 263 C2 DC A 9 7.270 -8.023 -0.945 1.00 0.00 C ATOM 264 O2 DC A 9 7.239 -7.322 -1.955 1.00 0.00 O ATOM 265 N3 DC A 9 6.753 -7.552 0.226 1.00 0.00 N ATOM 266 C4 DC A 9 6.728 -8.312 1.332 1.00 0.00 C ATOM 267 N4 DC A 9 6.323 -7.762 2.479 1.00 0.00 N ATOM 268 C5 DC A 9 7.187 -9.671 1.313 1.00 0.00 C ATOM 269 C6 DC A 9 7.735 -10.112 0.156 1.00 0.00 C ATOM 0 H5' DC A 9 7.711 -13.258 -4.000 1.00 0.00 H new ATOM 0 H5'' DC A 9 9.259 -13.918 -3.511 1.00 0.00 H new ATOM 0 H4' DC A 9 9.443 -11.617 -4.032 1.00 0.00 H new ATOM 0 H3' DC A 9 9.927 -12.249 -1.085 1.00 0.00 H new ATOM 0 H2' DC A 9 10.288 -9.873 -0.762 1.00 0.00 H new ATOM 0 H2'' DC A 9 10.760 -9.637 -2.433 1.00 0.00 H new ATOM 0 HO3' DC A 9 12.019 -11.961 -1.730 1.00 0.00 H new ATOM 0 H1' DC A 9 8.597 -8.947 -2.861 1.00 0.00 H new ATOM 0 H41 DC A 9 6.296 -8.322 3.331 1.00 0.00 H new ATOM 0 H42 DC A 9 6.040 -6.782 2.503 1.00 0.00 H new ATOM 0 H5 DC A 9 7.100 -10.311 2.179 1.00 0.00 H new ATOM 0 H6 DC A 9 8.103 -11.126 0.101 1.00 0.00 H new TER 282 DC A 9 ATOM 283 N THR B 1 3.525 -2.397 -2.942 1.00 0.00 N ATOM 284 CA THR B 1 3.716 -2.115 -4.361 1.00 0.00 C ATOM 285 C THR B 1 4.018 -3.391 -5.144 1.00 0.00 C ATOM 286 O THR B 1 4.414 -4.400 -4.568 1.00 0.00 O ATOM 287 CB THR B 1 4.888 -1.138 -4.544 1.00 0.00 C ATOM 288 OG1 THR B 1 6.026 -1.716 -3.908 1.00 0.00 O ATOM 289 CG2 THR B 1 4.552 0.240 -3.959 1.00 0.00 C ATOM 0 H3 THR B 1 3.141 -1.554 -2.469 1.00 0.00 H new ATOM 0 HA THR B 1 2.792 -1.677 -4.740 1.00 0.00 H new ATOM 0 HB THR B 1 5.093 -0.978 -5.602 1.00 0.00 H new ATOM 0 HG21 THR B 1 5.398 0.912 -4.102 1.00 0.00 H new ATOM 0 HG22 THR B 1 3.676 0.646 -4.465 1.00 0.00 H new ATOM 0 HG23 THR B 1 4.342 0.142 -2.894 1.00 0.00 H new HETATM 296 N DVA B 2 3.886 -3.300 -6.471 1.00 0.00 N HETATM 297 CA DVA B 2 4.541 -4.170 -7.439 1.00 0.00 C HETATM 298 CB DVA B 2 4.399 -3.549 -8.844 1.00 0.00 C HETATM 299 CG1 DVA B 2 5.114 -4.388 -9.911 1.00 0.00 C HETATM 300 CG2 DVA B 2 4.989 -2.130 -8.889 1.00 0.00 C HETATM 301 C DVA B 2 3.965 -5.593 -7.384 1.00 0.00 C HETATM 302 O DVA B 2 2.807 -5.776 -7.762 1.00 0.00 O HETATM 0 HG23 DVA B 2 4.465 -1.495 -8.175 1.00 0.00 H new HETATM 0 HG22 DVA B 2 6.048 -2.168 -8.632 1.00 0.00 H new HETATM 0 HG21 DVA B 2 4.874 -1.720 -9.892 1.00 0.00 H new HETATM 0 HG13 DVA B 2 6.175 -4.454 -9.671 1.00 0.00 H new HETATM 0 HG12 DVA B 2 4.685 -5.390 -9.934 1.00 0.00 H new HETATM 0 HG11 DVA B 2 4.991 -3.918 -10.887 1.00 0.00 H new HETATM 0 HB DVA B 2 3.330 -3.519 -9.055 1.00 0.00 H new HETATM 0 HA DVA B 2 5.600 -4.255 -7.196 1.00 0.00 H new HETATM 0 H DVA B 2 3.435 -2.439 -6.782 1.00 0.00 H new ATOM 312 N PRO B 3 4.730 -6.610 -6.940 1.00 0.00 N ATOM 313 CA PRO B 3 6.072 -6.535 -6.368 1.00 0.00 C ATOM 314 C PRO B 3 7.139 -6.312 -7.448 1.00 0.00 C ATOM 315 O PRO B 3 6.911 -6.675 -8.602 1.00 0.00 O ATOM 316 CB PRO B 3 6.285 -7.884 -5.673 1.00 0.00 C ATOM 317 CG PRO B 3 5.458 -8.841 -6.526 1.00 0.00 C ATOM 318 CD PRO B 3 4.254 -7.982 -6.904 1.00 0.00 C ATOM 0 HA PRO B 3 6.162 -5.693 -5.681 1.00 0.00 H new ATOM 0 HB2 PRO B 3 7.338 -8.167 -5.654 1.00 0.00 H new ATOM 0 HB3 PRO B 3 5.941 -7.864 -4.639 1.00 0.00 H new ATOM 0 HG2 PRO B 3 6.007 -9.181 -7.404 1.00 0.00 H new ATOM 0 HG3 PRO B 3 5.164 -9.731 -5.970 1.00 0.00 H new ATOM 0 HD2 PRO B 3 3.852 -8.280 -7.872 1.00 0.00 H new ATOM 0 HD3 PRO B 3 3.451 -8.096 -6.176 1.00 0.00 H new HETATM 326 N SAR B 4 8.303 -5.728 -7.102 1.00 0.00 N HETATM 327 CA SAR B 4 8.660 -5.349 -5.732 1.00 0.00 C HETATM 328 C SAR B 4 8.292 -3.890 -5.423 1.00 0.00 C HETATM 329 O SAR B 4 7.815 -3.194 -6.318 1.00 0.00 O HETATM 330 CN SAR B 4 9.303 -5.446 -8.128 1.00 0.00 C HETATM 0 HN3 SAR B 4 9.505 -4.375 -8.155 1.00 0.00 H new HETATM 0 HN2 SAR B 4 10.223 -5.983 -7.897 1.00 0.00 H new HETATM 0 HN1 SAR B 4 8.929 -5.769 -9.099 1.00 0.00 H new HETATM 0 HA3 SAR B 4 8.150 -6.008 -5.029 1.00 0.00 H new HETATM 0 HA2 SAR B 4 9.730 -5.492 -5.584 1.00 0.00 H new HETATM 336 N MVA B 5 8.551 -3.418 -4.183 1.00 0.00 N HETATM 337 CN MVA B 5 9.121 -4.290 -3.152 1.00 0.00 C HETATM 338 CA MVA B 5 8.456 -1.993 -3.821 1.00 0.00 C HETATM 339 CB MVA B 5 9.822 -1.304 -4.056 1.00 0.00 C HETATM 340 CG1 MVA B 5 10.313 -1.286 -5.512 1.00 0.00 C HETATM 341 CG2 MVA B 5 9.859 0.109 -3.465 1.00 0.00 C HETATM 342 C MVA B 5 7.226 -1.278 -4.408 1.00 0.00 C HETATM 343 O MVA B 5 7.370 -0.392 -5.250 1.00 0.00 O HETATM 0 HG23 MVA B 5 9.085 0.719 -3.931 1.00 0.00 H new HETATM 0 HG22 MVA B 5 9.683 0.059 -2.390 1.00 0.00 H new HETATM 0 HG21 MVA B 5 10.835 0.556 -3.652 1.00 0.00 H new HETATM 0 HG13 MVA B 5 10.419 -2.309 -5.873 1.00 0.00 H new HETATM 0 HG12 MVA B 5 9.591 -0.756 -6.133 1.00 0.00 H new HETATM 0 HG11 MVA B 5 11.277 -0.781 -5.565 1.00 0.00 H new HETATM 0 HN3 MVA B 5 10.134 -3.963 -2.918 1.00 0.00 H new HETATM 0 HN2 MVA B 5 8.507 -4.240 -2.253 1.00 0.00 H new HETATM 0 HN1 MVA B 5 9.147 -5.317 -3.517 1.00 0.00 H new HETATM 0 HB MVA B 5 10.525 -1.942 -3.521 1.00 0.00 H new HETATM 0 HA MVA B 5 8.253 -1.914 -2.753 1.00 0.00 H new HETATM 355 C1 PXZ B 6 2.575 -2.043 -0.795 1.00 0.00 C HETATM 356 C PXZ B 6 2.553 -1.860 -2.194 1.00 0.00 C HETATM 357 O PXZ B 6 1.673 -1.158 -2.691 1.00 0.00 O HETATM 358 C2 PXZ B 6 2.439 -0.935 0.074 1.00 0.00 C HETATM 359 N2 PXZ B 6 2.104 0.278 -0.392 1.00 0.00 N HETATM 360 C3 PXZ B 6 2.684 -1.084 1.448 1.00 0.00 C HETATM 361 O3 PXZ B 6 2.638 0.061 2.304 1.00 0.00 O HETATM 362 C4 PXZ B 6 2.968 -2.349 1.988 1.00 0.00 C HETATM 363 O5 PXZ B 6 3.053 -4.711 1.698 1.00 0.00 O HETATM 364 C6 PXZ B 6 3.148 -7.078 1.464 1.00 0.00 C HETATM 365 C7 PXZ B 6 3.243 -8.202 0.626 1.00 0.00 C HETATM 366 C8 PXZ B 6 3.156 -8.055 -0.767 1.00 0.00 C HETATM 367 C9 PXZ B 6 2.883 -6.796 -1.337 1.00 0.00 C HETATM 368 C' PXZ B 6 2.650 -6.718 -2.726 1.00 0.00 C HETATM 369 O' PXZ B 6 3.344 -7.413 -3.468 1.00 0.00 O HETATM 370 N10 PXZ B 6 2.735 -4.422 -1.022 1.00 0.00 N HETATM 371 C11 PXZ B 6 2.757 -3.328 -0.239 1.00 0.00 C HETATM 372 C12 PXZ B 6 2.932 -3.482 1.154 1.00 0.00 C HETATM 373 C13 PXZ B 6 3.024 -5.796 0.895 1.00 0.00 C HETATM 374 C14 PXZ B 6 2.868 -5.655 -0.503 1.00 0.00 C HETATM 375 C15 PXZ B 6 3.306 -2.485 3.463 1.00 0.00 C HETATM 376 C16 PXZ B 6 3.171 -7.248 2.973 1.00 0.00 C HETATM 0 HN22 PXZ B 6 2.011 1.064 0.252 1.00 0.00 H new HETATM 0 HN21 PXZ B 6 1.942 0.414 -1.390 1.00 0.00 H new HETATM 0 H163 PXZ B 6 2.335 -7.876 3.281 1.00 0.00 H new HETATM 0 H162 PXZ B 6 4.108 -7.719 3.272 1.00 0.00 H new HETATM 0 H161 PXZ B 6 3.087 -6.272 3.450 1.00 0.00 H new HETATM 0 H153 PXZ B 6 4.195 -1.896 3.688 1.00 0.00 H new HETATM 0 H152 PXZ B 6 2.470 -2.124 4.063 1.00 0.00 H new HETATM 0 H151 PXZ B 6 3.495 -3.532 3.698 1.00 0.00 H new HETATM 0 H8 PXZ B 6 3.301 -8.921 -1.413 1.00 0.00 H new HETATM 0 H7 PXZ B 6 3.385 -9.192 1.060 1.00 0.00 H new ATOM 387 N THR B 7 1.663 -5.950 -3.215 1.00 0.00 N ATOM 388 CA THR B 7 1.371 -5.843 -4.644 1.00 0.00 C ATOM 389 C THR B 7 0.931 -4.428 -5.010 1.00 0.00 C ATOM 390 O THR B 7 0.637 -3.620 -4.135 1.00 0.00 O ATOM 391 CB THR B 7 0.262 -6.823 -5.072 1.00 0.00 C ATOM 392 OG1 THR B 7 -0.939 -6.493 -4.378 1.00 0.00 O ATOM 393 CG2 THR B 7 0.622 -8.293 -4.837 1.00 0.00 C ATOM 0 HA THR B 7 2.294 -6.092 -5.168 1.00 0.00 H new ATOM 0 HB THR B 7 0.130 -6.715 -6.149 1.00 0.00 H new ATOM 0 HG21 THR B 7 -0.204 -8.926 -5.161 1.00 0.00 H new ATOM 0 HG22 THR B 7 1.517 -8.544 -5.407 1.00 0.00 H new ATOM 0 HG23 THR B 7 0.810 -8.456 -3.776 1.00 0.00 H new HETATM 400 N DVA B 8 0.831 -4.165 -6.319 1.00 0.00 N HETATM 401 CA DVA B 8 0.023 -3.100 -6.898 1.00 0.00 C HETATM 402 CB DVA B 8 -0.062 -3.300 -8.425 1.00 0.00 C HETATM 403 CG1 DVA B 8 -0.956 -2.237 -9.077 1.00 0.00 C HETATM 404 CG2 DVA B 8 -0.635 -4.681 -8.781 1.00 0.00 C HETATM 405 C DVA B 8 0.591 -1.719 -6.538 1.00 0.00 C HETATM 406 O DVA B 8 1.668 -1.378 -7.028 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.006 -5.459 -8.367 1.00 0.00 H new HETATM 0 HG22 DVA B 8 -1.638 -4.777 -8.364 1.00 0.00 H new HETATM 0 HG21 DVA B 8 -0.681 -4.788 -9.865 1.00 0.00 H new HETATM 0 HG13 DVA B 8 -1.962 -2.303 -8.662 1.00 0.00 H new HETATM 0 HG12 DVA B 8 -0.547 -1.246 -8.879 1.00 0.00 H new HETATM 0 HG11 DVA B 8 -0.996 -2.405 -10.153 1.00 0.00 H new HETATM 0 HB DVA B 8 0.957 -3.214 -8.802 1.00 0.00 H new HETATM 0 HA DVA B 8 -0.984 -3.144 -6.483 1.00 0.00 H new HETATM 0 H DVA B 8 1.233 -4.884 -6.920 1.00 0.00 H new ATOM 416 N PRO B 9 -0.101 -0.909 -5.713 1.00 0.00 N ATOM 417 CA PRO B 9 -1.340 -1.217 -5.003 1.00 0.00 C ATOM 418 C PRO B 9 -2.561 -1.117 -5.929 1.00 0.00 C ATOM 419 O PRO B 9 -2.508 -0.366 -6.903 1.00 0.00 O ATOM 420 CB PRO B 9 -1.423 -0.170 -3.889 1.00 0.00 C ATOM 421 CG PRO B 9 -0.749 1.050 -4.514 1.00 0.00 C ATOM 422 CD PRO B 9 0.359 0.427 -5.364 1.00 0.00 C ATOM 0 HA PRO B 9 -1.339 -2.237 -4.619 1.00 0.00 H new ATOM 0 HB2 PRO B 9 -2.455 0.039 -3.607 1.00 0.00 H new ATOM 0 HB3 PRO B 9 -0.907 -0.499 -2.987 1.00 0.00 H new ATOM 0 HG2 PRO B 9 -1.445 1.631 -5.119 1.00 0.00 H new ATOM 0 HG3 PRO B 9 -0.348 1.723 -3.756 1.00 0.00 H new ATOM 0 HD2 PRO B 9 0.544 1.021 -6.259 1.00 0.00 H new ATOM 0 HD3 PRO B 9 1.297 0.384 -4.810 1.00 0.00 H new HETATM 430 N SAR B 10 -3.665 -1.842 -5.655 1.00 0.00 N HETATM 431 CA SAR B 10 -3.811 -2.760 -4.519 1.00 0.00 C HETATM 432 C SAR B 10 -3.493 -4.210 -4.922 1.00 0.00 C HETATM 433 O SAR B 10 -3.243 -4.463 -6.099 1.00 0.00 O HETATM 434 CN SAR B 10 -4.815 -1.756 -6.552 1.00 0.00 C HETATM 0 HN3 SAR B 10 -5.019 -2.739 -6.978 1.00 0.00 H new HETATM 0 HN2 SAR B 10 -5.687 -1.415 -5.994 1.00 0.00 H new HETATM 0 HN1 SAR B 10 -4.599 -1.051 -7.354 1.00 0.00 H new HETATM 0 HA3 SAR B 10 -3.146 -2.451 -3.712 1.00 0.00 H new HETATM 0 HA2 SAR B 10 -4.829 -2.703 -4.132 1.00 0.00 H new HETATM 440 N MVA B 11 -3.534 -5.167 -3.970 1.00 0.00 N HETATM 441 CN MVA B 11 -3.851 -4.844 -2.582 1.00 0.00 C HETATM 442 CA MVA B 11 -3.387 -6.594 -4.291 1.00 0.00 C HETATM 443 CB MVA B 11 -4.649 -7.125 -5.013 1.00 0.00 C HETATM 444 CG1 MVA B 11 -4.680 -8.661 -5.029 1.00 0.00 C HETATM 445 CG2 MVA B 11 -5.943 -6.653 -4.330 1.00 0.00 C HETATM 446 C MVA B 11 -2.080 -6.850 -5.055 1.00 0.00 C HETATM 447 O MVA B 11 -2.130 -7.318 -6.193 1.00 0.00 O HETATM 0 HG23 MVA B 11 -5.963 -7.012 -3.301 1.00 0.00 H new HETATM 0 HG22 MVA B 11 -5.981 -5.564 -4.335 1.00 0.00 H new HETATM 0 HG21 MVA B 11 -6.804 -7.048 -4.869 1.00 0.00 H new HETATM 0 HG13 MVA B 11 -3.799 -9.037 -5.550 1.00 0.00 H new HETATM 0 HG12 MVA B 11 -4.684 -9.036 -4.005 1.00 0.00 H new HETATM 0 HG11 MVA B 11 -5.579 -9.001 -5.543 1.00 0.00 H new HETATM 0 HN3 MVA B 11 -4.797 -5.311 -2.307 1.00 0.00 H new HETATM 0 HN2 MVA B 11 -3.059 -5.216 -1.932 1.00 0.00 H new HETATM 0 HN1 MVA B 11 -3.934 -3.763 -2.470 1.00 0.00 H new HETATM 0 HB MVA B 11 -4.597 -6.731 -6.028 1.00 0.00 H new HETATM 0 HA MVA B 11 -3.308 -7.166 -3.366 1.00 0.00 H new TER 459 MVA B 11