USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 hydrogens (120 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: C 1 THR H1 : C 1 THR N : C 6 PXZ C :(NH2R) USER MOD NoAdj-H: C 1 THR H2 : C 1 THR N : C 6 PXZ C :(NH2R) USER MOD NoAdj-H: C 2 DVA H2 : C 2 DVA N : C 1 THR C :(H bumps) USER MOD NoAdj-H: C 4 SAR H : C 4 SAR N : C 3 PRO C :(H bumps) USER MOD NoAdj-H: C 5 MVA H : C 5 MVA N : C 4 SAR C :(H bumps) USER MOD NoAdj-H: C 6 PXZ H' : C 6 PXZ C' : C 7 THR N :(H bumps) USER MOD NoAdj-H: C 6 PXZ H : C 6 PXZ C : C 1 THR N :(H bumps) USER MOD NoAdj-H: C 8 DVA H2 : C 8 DVA N : C 7 THR C :(H bumps) USER MOD NoAdj-H: C 10 SAR H : C 10 SAR N : C 9 PRO C :(H bumps) USER MOD NoAdj-H: C 11 MVA H : C 11 MVA N : C 10 SAR C :(H bumps) USER MOD NoAdj-H: D 1 THR H1 : D 1 THR N : D 6 PXZ C :(NH2R) USER MOD NoAdj-H: D 1 THR H2 : D 1 THR N : D 6 PXZ C :(NH2R) USER MOD NoAdj-H: D 2 DVA H2 : D 2 DVA N : D 1 THR C :(H bumps) USER MOD NoAdj-H: D 4 SAR H : D 4 SAR N : D 3 PRO C :(H bumps) USER MOD NoAdj-H: D 5 MVA H : D 5 MVA N : D 4 SAR C :(H bumps) USER MOD NoAdj-H: D 6 PXZ H' : D 6 PXZ C' : D 7 THR N :(H bumps) USER MOD NoAdj-H: D 6 PXZ H : D 6 PXZ C : D 1 THR N :(H bumps) USER MOD NoAdj-H: D 8 DVA H2 : D 8 DVA N : D 7 THR C :(H bumps) USER MOD NoAdj-H: D 10 SAR H : D 10 SAR N : D 9 PRO C :(H bumps) USER MOD NoAdj-H: D 11 MVA H : D 11 MVA N : D 10 SAR C :(H bumps) USER MOD Single : A 2 DA O5' : rot -27:sc= 0.0118 USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT O3' : rot 180:sc= 0 USER MOD Single : B 2 DA O5' : rot -26:sc= 0.0119 USER MOD Single : B 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 7 DT O3' : rot 180:sc= 0 USER MOD Single : C 1 THR N :NH3+ -169:sc= -0.0161 (180deg=-0.197) USER MOD Single : D 1 THR N :NH3+ -169:sc= -0.002 (180deg=-0.215) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 2 -6.048 16.104 -0.656 1.00 0.73 O ATOM 2 C5' DA A 2 -6.669 15.198 -1.567 1.00 0.53 C ATOM 3 C4' DA A 2 -5.747 14.017 -1.843 1.00 0.29 C ATOM 4 O4' DA A 2 -5.395 13.357 -0.614 1.00 0.36 O ATOM 5 C3' DA A 2 -6.416 13.001 -2.742 1.00 0.32 C ATOM 6 O3' DA A 2 -5.451 12.447 -3.639 1.00 0.51 O ATOM 7 C2' DA A 2 -6.909 11.953 -1.776 1.00 0.33 C ATOM 8 C1' DA A 2 -5.888 12.008 -0.634 1.00 0.34 C ATOM 9 N9 DA A 2 -6.446 11.686 0.701 1.00 0.36 N ATOM 10 C8 DA A 2 -7.656 11.179 1.101 1.00 0.49 C ATOM 11 N7 DA A 2 -7.835 11.018 2.372 1.00 0.47 N ATOM 12 C5 DA A 2 -6.618 11.458 2.888 1.00 0.31 C ATOM 13 C6 DA A 2 -6.125 11.559 4.190 1.00 0.23 C ATOM 14 N6 DA A 2 -6.821 11.208 5.265 1.00 0.29 N ATOM 15 N1 DA A 2 -4.885 12.035 4.349 1.00 0.24 N ATOM 16 C2 DA A 2 -4.160 12.397 3.298 1.00 0.31 C ATOM 17 N3 DA A 2 -4.519 12.348 2.024 1.00 0.28 N ATOM 18 C4 DA A 2 -5.774 11.865 1.886 1.00 0.28 C ATOM 0 H5' DA A 2 -6.903 15.712 -2.499 1.00 0.53 H new ATOM 0 H5'' DA A 2 -7.613 14.843 -1.152 1.00 0.53 H new ATOM 0 H4' DA A 2 -4.856 14.411 -2.332 1.00 0.29 H new ATOM 0 H3' DA A 2 -7.215 13.416 -3.356 1.00 0.32 H new ATOM 0 H2' DA A 2 -7.917 12.174 -1.424 1.00 0.33 H new ATOM 0 H2'' DA A 2 -6.942 10.966 -2.237 1.00 0.33 H new ATOM 0 HO5' DA A 2 -5.410 15.617 -0.094 1.00 0.73 H new ATOM 0 H1' DA A 2 -5.121 11.256 -0.820 1.00 0.34 H new ATOM 0 H8 DA A 2 -8.425 10.925 0.387 1.00 0.49 H new ATOM 0 H61 DA A 2 -6.409 11.304 6.193 1.00 0.29 H new ATOM 0 H62 DA A 2 -7.768 10.843 5.163 1.00 0.29 H new ATOM 0 H2 DA A 2 -3.169 12.773 3.504 1.00 0.31 H new ATOM 31 P DG A 3 -5.832 12.000 -5.136 1.00 0.30 P ATOM 32 OP1 DG A 3 -5.362 13.054 -6.065 1.00 0.33 O ATOM 33 OP2 DG A 3 -7.250 11.572 -5.163 1.00 0.36 O ATOM 34 O5' DG A 3 -4.906 10.698 -5.327 1.00 0.29 O ATOM 35 C5' DG A 3 -3.475 10.786 -5.272 1.00 0.26 C ATOM 36 C4' DG A 3 -2.879 9.666 -4.422 1.00 0.20 C ATOM 37 O4' DG A 3 -3.321 9.753 -3.048 1.00 0.19 O ATOM 38 C3' DG A 3 -3.315 8.299 -4.953 1.00 0.20 C ATOM 39 O3' DG A 3 -2.195 7.462 -5.259 1.00 0.23 O ATOM 40 C2' DG A 3 -4.100 7.704 -3.814 1.00 0.18 C ATOM 41 C1' DG A 3 -3.533 8.415 -2.597 1.00 0.17 C ATOM 42 N9 DG A 3 -4.428 8.355 -1.423 1.00 0.18 N ATOM 43 C8 DG A 3 -5.767 8.091 -1.322 1.00 0.23 C ATOM 44 N7 DG A 3 -6.286 8.103 -0.143 1.00 0.24 N ATOM 45 C5 DG A 3 -5.182 8.410 0.647 1.00 0.19 C ATOM 46 C6 DG A 3 -5.100 8.568 2.048 1.00 0.20 C ATOM 47 O6 DG A 3 -5.987 8.477 2.871 1.00 0.26 O ATOM 48 N1 DG A 3 -3.816 8.871 2.449 1.00 0.17 N ATOM 49 C2 DG A 3 -2.729 9.011 1.615 1.00 0.14 C ATOM 50 N2 DG A 3 -1.579 9.320 2.196 1.00 0.17 N ATOM 51 N3 DG A 3 -2.789 8.864 0.292 1.00 0.14 N ATOM 52 C4 DG A 3 -4.045 8.566 -0.122 1.00 0.17 C ATOM 0 H5' DG A 3 -3.184 11.752 -4.859 1.00 0.26 H new ATOM 0 H5'' DG A 3 -3.067 10.735 -6.281 1.00 0.26 H new ATOM 0 H4' DG A 3 -1.796 9.776 -4.473 1.00 0.20 H new ATOM 0 H3' DG A 3 -3.883 8.389 -5.879 1.00 0.20 H new ATOM 0 H2' DG A 3 -5.169 7.884 -3.924 1.00 0.18 H new ATOM 0 H2'' DG A 3 -3.963 6.624 -3.750 1.00 0.18 H new ATOM 0 H1' DG A 3 -2.617 7.943 -2.242 1.00 0.17 H new ATOM 0 H8 DG A 3 -6.365 7.881 -2.196 1.00 0.23 H new ATOM 0 H1 DG A 3 -3.658 9.003 3.448 1.00 0.17 H new ATOM 0 H21 DG A 3 -0.738 9.437 1.631 1.00 0.17 H new ATOM 0 H22 DG A 3 -1.535 9.441 3.208 1.00 0.17 H new ATOM 64 P DC A 4 -2.371 6.218 -6.269 1.00 0.26 P ATOM 65 OP1 DC A 4 -1.927 6.653 -7.613 1.00 0.37 O ATOM 66 OP2 DC A 4 -3.724 5.645 -6.089 1.00 0.36 O ATOM 67 O5' DC A 4 -1.302 5.160 -5.700 1.00 0.23 O ATOM 68 C5' DC A 4 0.094 5.308 -5.979 1.00 0.21 C ATOM 69 C4' DC A 4 0.889 4.099 -5.502 1.00 0.20 C ATOM 70 O4' DC A 4 0.793 3.885 -4.094 1.00 0.20 O ATOM 71 C3' DC A 4 0.501 2.902 -6.239 1.00 0.17 C ATOM 72 O3' DC A 4 1.363 2.709 -7.364 1.00 0.18 O ATOM 73 C2' DC A 4 0.670 1.792 -5.218 1.00 0.18 C ATOM 74 C1' DC A 4 0.631 2.486 -3.861 1.00 0.20 C ATOM 75 N1 DC A 4 -0.630 2.239 -3.144 1.00 0.19 N ATOM 76 C2 DC A 4 -0.565 2.033 -1.780 1.00 0.19 C ATOM 77 O2 DC A 4 0.494 2.081 -1.189 1.00 0.22 O ATOM 78 N3 DC A 4 -1.715 1.798 -1.114 1.00 0.21 N ATOM 79 C4 DC A 4 -2.887 1.767 -1.742 1.00 0.22 C ATOM 80 N4 DC A 4 -3.972 1.536 -1.014 1.00 0.23 N ATOM 81 C5 DC A 4 -2.980 1.979 -3.154 1.00 0.23 C ATOM 82 C6 DC A 4 -1.816 2.216 -3.818 1.00 0.22 C ATOM 0 H5' DC A 4 0.470 6.208 -5.492 1.00 0.21 H new ATOM 0 H5'' DC A 4 0.240 5.441 -7.051 1.00 0.21 H new ATOM 0 H4' DC A 4 1.937 4.316 -5.708 1.00 0.20 H new ATOM 0 H3' DC A 4 -0.510 2.949 -6.643 1.00 0.17 H new ATOM 0 H2' DC A 4 -0.126 1.053 -5.305 1.00 0.18 H new ATOM 0 H2'' DC A 4 1.612 1.264 -5.363 1.00 0.18 H new ATOM 0 H1' DC A 4 1.428 2.090 -3.232 1.00 0.20 H new ATOM 0 H41 DC A 4 -4.889 1.505 -1.460 1.00 0.23 H new ATOM 0 H42 DC A 4 -3.889 1.390 -0.008 1.00 0.23 H new ATOM 0 H5 DC A 4 -3.929 1.952 -3.669 1.00 0.23 H new ATOM 0 H6 DC A 4 -1.831 2.387 -4.884 1.00 0.22 H new ATOM 94 P DG A 5 0.949 1.702 -8.550 1.00 0.23 P ATOM 95 OP1 DG A 5 2.007 1.752 -9.586 1.00 0.33 O ATOM 96 OP2 DG A 5 -0.458 1.972 -8.923 1.00 0.33 O ATOM 97 O5' DG A 5 1.009 0.270 -7.817 1.00 0.24 O ATOM 98 C5' DG A 5 2.255 -0.381 -7.528 1.00 0.21 C ATOM 99 C4' DG A 5 2.023 -1.695 -6.786 1.00 0.19 C ATOM 100 O4' DG A 5 1.450 -1.489 -5.492 1.00 0.19 O ATOM 101 C3' DG A 5 1.039 -2.566 -7.546 1.00 0.17 C ATOM 102 O3' DG A 5 1.702 -3.390 -8.535 1.00 0.16 O ATOM 103 C2' DG A 5 0.358 -3.393 -6.438 1.00 0.18 C ATOM 104 C1' DG A 5 0.744 -2.685 -5.122 1.00 0.17 C ATOM 105 N9 DG A 5 -0.412 -2.314 -4.272 1.00 0.16 N ATOM 106 C8 DG A 5 -1.667 -1.889 -4.606 1.00 0.16 C ATOM 107 N7 DG A 5 -2.468 -1.575 -3.641 1.00 0.18 N ATOM 108 C5 DG A 5 -1.669 -1.807 -2.524 1.00 0.17 C ATOM 109 C6 DG A 5 -1.973 -1.644 -1.148 1.00 0.19 C ATOM 110 O6 DG A 5 -3.007 -1.274 -0.629 1.00 0.21 O ATOM 111 N1 DG A 5 -0.901 -1.978 -0.350 1.00 0.18 N ATOM 112 C2 DG A 5 0.320 -2.421 -0.791 1.00 0.19 C ATOM 113 N2 DG A 5 1.213 -2.683 0.156 1.00 0.21 N ATOM 114 N3 DG A 5 0.626 -2.589 -2.083 1.00 0.18 N ATOM 115 C4 DG A 5 -0.414 -2.260 -2.894 1.00 0.15 C ATOM 0 H5' DG A 5 2.882 0.276 -6.925 1.00 0.21 H new ATOM 0 H5'' DG A 5 2.794 -0.573 -8.456 1.00 0.21 H new ATOM 0 H4' DG A 5 3.002 -2.165 -6.697 1.00 0.19 H new ATOM 0 H3' DG A 5 0.319 -1.990 -8.127 1.00 0.17 H new ATOM 0 H2' DG A 5 -0.724 -3.418 -6.571 1.00 0.18 H new ATOM 0 H2'' DG A 5 0.704 -4.427 -6.447 1.00 0.18 H new ATOM 0 H1' DG A 5 1.341 -3.376 -4.527 1.00 0.17 H new ATOM 0 H8 DG A 5 -1.978 -1.818 -5.638 1.00 0.16 H new ATOM 0 H1 DG A 5 -1.026 -1.888 0.658 1.00 0.18 H new ATOM 0 H21 DG A 5 2.143 -3.016 -0.098 1.00 0.21 H new ATOM 0 H22 DG A 5 0.969 -2.551 1.138 1.00 0.21 H new ATOM 127 P DC A 6 2.982 -4.332 -8.236 1.00 0.16 P ATOM 128 OP1 DC A 6 3.875 -3.655 -7.266 1.00 0.22 O ATOM 129 OP2 DC A 6 3.528 -4.788 -9.535 1.00 0.24 O ATOM 130 O5' DC A 6 2.308 -5.587 -7.496 1.00 0.19 O ATOM 131 C5' DC A 6 1.878 -6.745 -8.215 1.00 0.17 C ATOM 132 C4' DC A 6 1.464 -7.828 -7.237 1.00 0.12 C ATOM 133 O4' DC A 6 0.278 -7.464 -6.528 1.00 0.12 O ATOM 134 C3' DC A 6 1.159 -9.146 -7.935 1.00 0.17 C ATOM 135 O3' DC A 6 2.242 -10.068 -7.792 1.00 0.26 O ATOM 136 C2' DC A 6 -0.045 -9.698 -7.172 1.00 0.14 C ATOM 137 C1' DC A 6 -0.315 -8.684 -6.085 1.00 0.12 C ATOM 138 N1 DC A 6 -1.756 -8.519 -5.824 1.00 0.14 N ATOM 139 C2 DC A 6 -2.193 -8.780 -4.541 1.00 0.15 C ATOM 140 O2 DC A 6 -1.422 -9.153 -3.685 1.00 0.15 O ATOM 141 N3 DC A 6 -3.502 -8.607 -4.260 1.00 0.20 N ATOM 142 C4 DC A 6 -4.360 -8.198 -5.192 1.00 0.22 C ATOM 143 N4 DC A 6 -5.629 -8.031 -4.842 1.00 0.27 N ATOM 144 C5 DC A 6 -3.927 -7.929 -6.528 1.00 0.19 C ATOM 145 C6 DC A 6 -2.617 -8.102 -6.801 1.00 0.15 C ATOM 0 H5' DC A 6 2.683 -7.107 -8.855 1.00 0.17 H new ATOM 0 H5'' DC A 6 1.042 -6.491 -8.867 1.00 0.17 H new ATOM 0 H4' DC A 6 2.310 -7.943 -6.559 1.00 0.12 H new ATOM 0 H3' DC A 6 0.987 -9.004 -9.002 1.00 0.17 H new ATOM 0 H2' DC A 6 -0.908 -9.814 -7.827 1.00 0.14 H new ATOM 0 H2'' DC A 6 0.170 -10.680 -6.751 1.00 0.14 H new ATOM 0 H1' DC A 6 0.111 -9.013 -5.137 1.00 0.12 H new ATOM 0 H41 DC A 6 -6.312 -7.718 -5.533 1.00 0.27 H new ATOM 0 H42 DC A 6 -5.922 -8.215 -3.882 1.00 0.27 H new ATOM 0 H5 DC A 6 -4.621 -7.601 -7.288 1.00 0.19 H new ATOM 0 H6 DC A 6 -2.246 -7.910 -7.797 1.00 0.15 H new ATOM 157 P DT A 7 3.561 -10.027 -8.706 1.00 0.34 P ATOM 158 OP1 DT A 7 4.514 -9.073 -8.095 1.00 0.44 O ATOM 159 OP2 DT A 7 3.149 -9.866 -10.120 1.00 0.43 O ATOM 160 O5' DT A 7 4.136 -11.522 -8.508 1.00 0.36 O ATOM 161 C5' DT A 7 3.388 -12.667 -8.949 1.00 0.34 C ATOM 162 C4' DT A 7 2.702 -13.411 -7.802 1.00 0.27 C ATOM 163 O4' DT A 7 1.760 -12.615 -7.083 1.00 0.23 O ATOM 164 C3' DT A 7 1.970 -14.607 -8.293 1.00 0.32 C ATOM 165 O3' DT A 7 2.816 -15.743 -8.368 1.00 0.42 O ATOM 166 C2' DT A 7 0.847 -14.795 -7.321 1.00 0.28 C ATOM 167 C1' DT A 7 0.785 -13.506 -6.518 1.00 0.23 C ATOM 168 N1 DT A 7 -0.565 -12.919 -6.568 1.00 0.25 N ATOM 169 C2 DT A 7 -1.256 -12.716 -5.388 1.00 0.27 C ATOM 170 O2 DT A 7 -0.809 -13.008 -4.299 1.00 0.28 O ATOM 171 N3 DT A 7 -2.505 -12.157 -5.518 1.00 0.31 N ATOM 172 C4 DT A 7 -3.123 -11.788 -6.691 1.00 0.33 C ATOM 173 O4 DT A 7 -4.234 -11.301 -6.661 1.00 0.40 O ATOM 174 C5 DT A 7 -2.333 -12.035 -7.874 1.00 0.31 C ATOM 175 C7 DT A 7 -2.894 -11.667 -9.249 1.00 0.39 C ATOM 176 C6 DT A 7 -1.104 -12.582 -7.776 1.00 0.27 C ATOM 0 H5' DT A 7 4.057 -13.352 -9.471 1.00 0.34 H new ATOM 0 H5'' DT A 7 2.635 -12.347 -9.669 1.00 0.34 H new ATOM 0 H4' DT A 7 3.518 -13.688 -7.134 1.00 0.27 H new ATOM 0 H3' DT A 7 1.598 -14.474 -9.309 1.00 0.32 H new ATOM 0 H2' DT A 7 -0.094 -14.980 -7.839 1.00 0.28 H new ATOM 0 H2'' DT A 7 1.028 -15.653 -6.673 1.00 0.28 H new ATOM 0 HO3' DT A 7 2.303 -16.512 -8.693 1.00 0.42 H new ATOM 0 H1' DT A 7 1.002 -13.694 -5.466 1.00 0.23 H new ATOM 0 H3 DT A 7 -3.028 -11.999 -4.656 1.00 0.31 H new ATOM 0 H71 DT A 7 -2.074 -11.408 -9.919 1.00 0.39 H new ATOM 0 H72 DT A 7 -3.442 -12.516 -9.657 1.00 0.39 H new ATOM 0 H73 DT A 7 -3.566 -10.814 -9.151 1.00 0.39 H new ATOM 0 H6 DT A 7 -0.532 -12.758 -8.675 1.00 0.27 H new TER 190 DT A 7 ATOM 191 O5' DA B 2 -5.850 -15.835 1.513 1.00 0.81 O ATOM 192 C5' DA B 2 -6.568 -14.938 2.359 1.00 0.55 C ATOM 193 C4' DA B 2 -5.681 -13.763 2.741 1.00 0.31 C ATOM 194 O4' DA B 2 -5.197 -13.091 1.564 1.00 0.42 O ATOM 195 C3' DA B 2 -6.440 -12.752 3.570 1.00 0.35 C ATOM 196 O3' DA B 2 -5.568 -12.207 4.560 1.00 0.56 O ATOM 197 C2' DA B 2 -6.831 -11.699 2.566 1.00 0.37 C ATOM 198 C1' DA B 2 -5.692 -11.743 1.541 1.00 0.38 C ATOM 199 N9 DA B 2 -6.105 -11.412 0.157 1.00 0.42 N ATOM 200 C8 DA B 2 -7.264 -10.897 -0.364 1.00 0.52 C ATOM 201 N7 DA B 2 -7.309 -10.727 -1.645 1.00 0.52 N ATOM 202 C5 DA B 2 -6.048 -11.174 -2.032 1.00 0.42 C ATOM 203 C6 DA B 2 -5.423 -11.270 -3.276 1.00 0.39 C ATOM 204 N6 DA B 2 -6.004 -10.907 -4.413 1.00 0.46 N ATOM 205 N1 DA B 2 -4.177 -11.753 -3.308 1.00 0.32 N ATOM 206 C2 DA B 2 -3.567 -12.126 -2.190 1.00 0.28 C ATOM 207 N3 DA B 2 -4.055 -12.081 -0.961 1.00 0.30 N ATOM 208 C4 DA B 2 -5.314 -11.589 -0.952 1.00 0.37 C ATOM 0 H5' DA B 2 -6.902 -15.459 3.256 1.00 0.55 H new ATOM 0 H5'' DA B 2 -7.461 -14.579 1.848 1.00 0.55 H new ATOM 0 H4' DA B 2 -4.849 -14.166 3.319 1.00 0.31 H new ATOM 0 H3' DA B 2 -7.300 -13.167 4.095 1.00 0.35 H new ATOM 0 H2' DA B 2 -7.794 -11.921 2.106 1.00 0.37 H new ATOM 0 H2'' DA B 2 -6.917 -10.716 3.028 1.00 0.37 H new ATOM 0 HO5' DA B 2 -5.145 -15.345 1.040 1.00 0.81 H new ATOM 0 H1' DA B 2 -4.951 -10.992 1.814 1.00 0.38 H new ATOM 0 H8 DA B 2 -8.103 -10.644 0.268 1.00 0.52 H new ATOM 0 H61 DA B 2 -5.500 -10.999 -5.295 1.00 0.46 H new ATOM 0 H62 DA B 2 -6.954 -10.536 -4.404 1.00 0.46 H new ATOM 0 H2 DA B 2 -2.562 -12.508 -2.295 1.00 0.28 H new ATOM 221 P DG B 3 -6.097 -11.752 6.007 1.00 0.34 P ATOM 222 OP1 DG B 3 -5.687 -12.782 6.986 1.00 0.50 O ATOM 223 OP2 DG B 3 -7.521 -11.362 5.894 1.00 0.43 O ATOM 224 O5' DG B 3 -5.225 -10.425 6.261 1.00 0.26 O ATOM 225 C5' DG B 3 -3.794 -10.484 6.362 1.00 0.15 C ATOM 226 C4' DG B 3 -3.137 -9.352 5.578 1.00 0.09 C ATOM 227 O4' DG B 3 -3.434 -9.451 4.166 1.00 0.07 O ATOM 228 C3' DG B 3 -3.655 -7.997 6.059 1.00 0.15 C ATOM 229 O3' DG B 3 -2.585 -7.136 6.469 1.00 0.19 O ATOM 230 C2' DG B 3 -4.340 -7.424 4.847 1.00 0.16 C ATOM 231 C1' DG B 3 -3.638 -8.120 3.694 1.00 0.12 C ATOM 232 N9 DG B 3 -4.416 -8.083 2.439 1.00 0.15 N ATOM 233 C8 DG B 3 -5.745 -7.852 2.208 1.00 0.19 C ATOM 234 N7 DG B 3 -6.145 -7.866 0.982 1.00 0.24 N ATOM 235 C5 DG B 3 -4.959 -8.138 0.305 1.00 0.21 C ATOM 236 C6 DG B 3 -4.733 -8.281 -1.080 1.00 0.24 C ATOM 237 O6 DG B 3 -5.531 -8.203 -1.988 1.00 0.30 O ATOM 238 N1 DG B 3 -3.407 -8.550 -1.351 1.00 0.22 N ATOM 239 C2 DG B 3 -2.406 -8.669 -0.414 1.00 0.19 C ATOM 240 N2 DG B 3 -1.198 -8.946 -0.879 1.00 0.18 N ATOM 241 N3 DG B 3 -2.602 -8.537 0.896 1.00 0.17 N ATOM 242 C4 DG B 3 -3.901 -8.273 1.184 1.00 0.17 C ATOM 0 H5' DG B 3 -3.440 -11.444 5.986 1.00 0.15 H new ATOM 0 H5'' DG B 3 -3.498 -10.424 7.409 1.00 0.15 H new ATOM 0 H4' DG B 3 -2.063 -9.436 5.741 1.00 0.09 H new ATOM 0 H3' DG B 3 -4.310 -8.095 6.925 1.00 0.15 H new ATOM 0 H2' DG B 3 -5.410 -7.632 4.852 1.00 0.16 H new ATOM 0 H2'' DG B 3 -4.226 -6.341 4.794 1.00 0.16 H new ATOM 0 H1' DG B 3 -2.704 -7.624 3.429 1.00 0.12 H new ATOM 0 H8 DG B 3 -6.432 -7.665 3.020 1.00 0.19 H new ATOM 0 H1 DG B 3 -3.146 -8.671 -2.330 1.00 0.22 H new ATOM 0 H21 DG B 3 -0.414 -9.047 -0.234 1.00 0.18 H new ATOM 0 H22 DG B 3 -1.051 -9.059 -1.882 1.00 0.18 H new ATOM 254 P DC B 4 -2.875 -5.897 7.458 1.00 0.27 P ATOM 255 OP1 DC B 4 -2.554 -6.325 8.840 1.00 0.42 O ATOM 256 OP2 DC B 4 -4.213 -5.347 7.148 1.00 0.38 O ATOM 257 O5' DC B 4 -1.777 -4.818 6.991 1.00 0.23 O ATOM 258 C5' DC B 4 -0.409 -4.926 7.398 1.00 0.20 C ATOM 259 C4' DC B 4 0.383 -3.689 6.990 1.00 0.18 C ATOM 260 O4' DC B 4 0.415 -3.479 5.577 1.00 0.19 O ATOM 261 C3' DC B 4 -0.115 -2.506 7.682 1.00 0.16 C ATOM 262 O3' DC B 4 0.628 -2.287 8.884 1.00 0.20 O ATOM 263 C2' DC B 4 0.112 -1.390 6.677 1.00 0.14 C ATOM 264 C1' DC B 4 0.229 -2.085 5.324 1.00 0.15 C ATOM 265 N1 DC B 4 -0.963 -1.878 4.485 1.00 0.15 N ATOM 266 C2 DC B 4 -0.772 -1.663 3.133 1.00 0.17 C ATOM 267 O2 DC B 4 0.339 -1.670 2.647 1.00 0.20 O ATOM 268 N3 DC B 4 -1.861 -1.468 2.358 1.00 0.17 N ATOM 269 C4 DC B 4 -3.089 -1.480 2.869 1.00 0.16 C ATOM 270 N4 DC B 4 -4.109 -1.290 2.041 1.00 0.17 N ATOM 271 C5 DC B 4 -3.310 -1.702 4.266 1.00 0.17 C ATOM 272 C6 DC B 4 -2.208 -1.899 5.040 1.00 0.15 C ATOM 0 H5' DC B 4 0.038 -5.813 6.949 1.00 0.20 H new ATOM 0 H5'' DC B 4 -0.357 -5.055 8.479 1.00 0.20 H new ATOM 0 H4' DC B 4 1.414 -3.870 7.293 1.00 0.18 H new ATOM 0 H3' DC B 4 -1.158 -2.585 7.987 1.00 0.16 H new ATOM 0 H2' DC B 4 -0.715 -0.680 6.684 1.00 0.14 H new ATOM 0 H2'' DC B 4 1.017 -0.828 6.910 1.00 0.14 H new ATOM 0 H1' DC B 4 1.070 -1.663 4.774 1.00 0.15 H new ATOM 0 H41 DC B 4 -5.064 -1.293 2.399 1.00 0.17 H new ATOM 0 H42 DC B 4 -3.938 -1.141 1.047 1.00 0.17 H new ATOM 0 H5 DC B 4 -4.305 -1.713 4.686 1.00 0.17 H new ATOM 0 H6 DC B 4 -2.320 -2.073 6.100 1.00 0.15 H new ATOM 284 P DG B 5 0.078 -1.293 10.023 1.00 0.24 P ATOM 285 OP1 DG B 5 1.034 -1.318 11.155 1.00 0.32 O ATOM 286 OP2 DG B 5 -1.351 -1.599 10.263 1.00 0.30 O ATOM 287 O5' DG B 5 0.172 0.140 9.297 1.00 0.28 O ATOM 288 C5' DG B 5 1.423 0.822 9.127 1.00 0.23 C ATOM 289 C4' DG B 5 1.231 2.133 8.369 1.00 0.21 C ATOM 290 O4' DG B 5 0.803 1.919 7.020 1.00 0.25 O ATOM 291 C3' DG B 5 0.151 2.973 9.023 1.00 0.21 C ATOM 292 O3' DG B 5 0.681 3.806 10.080 1.00 0.22 O ATOM 293 C2' DG B 5 -0.430 3.789 7.853 1.00 0.23 C ATOM 294 C1' DG B 5 0.101 3.094 6.582 1.00 0.24 C ATOM 295 N9 DG B 5 -0.956 2.690 5.624 1.00 0.20 N ATOM 296 C8 DG B 5 -2.225 2.228 5.837 1.00 0.22 C ATOM 297 N7 DG B 5 -2.918 1.889 4.800 1.00 0.23 N ATOM 298 C5 DG B 5 -2.022 2.145 3.764 1.00 0.21 C ATOM 299 C6 DG B 5 -2.187 1.972 2.368 1.00 0.21 C ATOM 300 O6 DG B 5 -3.154 1.568 1.754 1.00 0.25 O ATOM 301 N1 DG B 5 -1.053 2.341 1.675 1.00 0.20 N ATOM 302 C2 DG B 5 0.106 2.821 2.233 1.00 0.20 C ATOM 303 N2 DG B 5 1.079 3.114 1.378 1.00 0.21 N ATOM 304 N3 DG B 5 0.279 2.998 3.547 1.00 0.21 N ATOM 305 C4 DG B 5 -0.824 2.638 4.253 1.00 0.19 C ATOM 0 H5' DG B 5 2.119 0.183 8.585 1.00 0.23 H new ATOM 0 H5'' DG B 5 1.868 1.023 10.102 1.00 0.23 H new ATOM 0 H4' DG B 5 2.201 2.631 8.385 1.00 0.21 H new ATOM 0 H3' DG B 5 -0.610 2.374 9.522 1.00 0.21 H new ATOM 0 H2' DG B 5 -1.520 3.792 7.876 1.00 0.23 H new ATOM 0 H2'' DG B 5 -0.108 4.829 7.898 1.00 0.23 H new ATOM 0 H1' DG B 5 0.732 3.804 6.047 1.00 0.24 H new ATOM 0 H8 DG B 5 -2.633 2.149 6.834 1.00 0.22 H new ATOM 0 H1 DG B 5 -1.078 2.249 0.659 1.00 0.20 H new ATOM 0 H21 DG B 5 1.969 3.475 1.722 1.00 0.21 H new ATOM 0 H22 DG B 5 0.937 2.978 0.377 1.00 0.21 H new ATOM 317 P DC B 6 1.965 4.775 9.925 1.00 0.22 P ATOM 318 OP1 DC B 6 2.970 4.124 9.054 1.00 0.27 O ATOM 319 OP2 DC B 6 2.357 5.231 11.280 1.00 0.25 O ATOM 320 O5' DC B 6 1.343 6.019 9.125 1.00 0.27 O ATOM 321 C5' DC B 6 0.798 7.152 9.805 1.00 0.22 C ATOM 322 C4' DC B 6 0.450 8.233 8.801 1.00 0.17 C ATOM 323 O4' DC B 6 -0.651 7.842 7.975 1.00 0.16 O ATOM 324 C3' DC B 6 0.037 9.532 9.478 1.00 0.20 C ATOM 325 O3' DC B 6 1.103 10.483 9.455 1.00 0.25 O ATOM 326 C2' DC B 6 -1.098 10.062 8.603 1.00 0.16 C ATOM 327 C1' DC B 6 -1.230 9.052 7.484 1.00 0.16 C ATOM 328 N1 DC B 6 -2.630 8.850 7.073 1.00 0.16 N ATOM 329 C2 DC B 6 -2.941 9.111 5.750 1.00 0.16 C ATOM 330 O2 DC B 6 -2.099 9.509 4.972 1.00 0.18 O ATOM 331 N3 DC B 6 -4.209 8.908 5.338 1.00 0.17 N ATOM 332 C4 DC B 6 -5.146 8.470 6.177 1.00 0.18 C ATOM 333 N4 DC B 6 -6.368 8.276 5.700 1.00 0.21 N ATOM 334 C5 DC B 6 -4.843 8.199 7.549 1.00 0.17 C ATOM 335 C6 DC B 6 -3.573 8.401 7.954 1.00 0.16 C ATOM 0 H5' DC B 6 1.517 7.534 10.530 1.00 0.22 H new ATOM 0 H5'' DC B 6 -0.092 6.860 10.362 1.00 0.22 H new ATOM 0 H4' DC B 6 1.354 8.381 8.210 1.00 0.17 H new ATOM 0 H3' DC B 6 -0.240 9.372 10.520 1.00 0.20 H new ATOM 0 H2' DC B 6 -2.026 10.149 9.169 1.00 0.16 H new ATOM 0 H2'' DC B 6 -0.868 11.054 8.215 1.00 0.16 H new ATOM 0 H1' DC B 6 -0.720 9.405 6.588 1.00 0.16 H new ATOM 0 H41 DC B 6 -7.109 7.941 6.316 1.00 0.21 H new ATOM 0 H42 DC B 6 -6.567 8.462 4.717 1.00 0.21 H new ATOM 0 H5 DC B 6 -5.601 7.847 8.233 1.00 0.17 H new ATOM 0 H6 DC B 6 -3.299 8.207 8.981 1.00 0.16 H new ATOM 347 P DT B 7 2.309 10.476 10.516 1.00 0.33 P ATOM 348 OP1 DT B 7 3.356 9.559 10.013 1.00 0.49 O ATOM 349 OP2 DT B 7 1.746 10.289 11.874 1.00 0.38 O ATOM 350 O5' DT B 7 2.853 11.992 10.390 1.00 0.28 O ATOM 351 C5' DT B 7 2.029 13.110 10.763 1.00 0.23 C ATOM 352 C4' DT B 7 1.440 13.846 9.556 1.00 0.18 C ATOM 353 O4' DT B 7 0.605 13.031 8.733 1.00 0.14 O ATOM 354 C3' DT B 7 0.620 15.011 9.979 1.00 0.22 C ATOM 355 O3' DT B 7 1.422 16.165 10.161 1.00 0.35 O ATOM 356 C2' DT B 7 -0.396 15.180 8.891 1.00 0.18 C ATOM 357 C1' DT B 7 -0.333 13.899 8.076 1.00 0.12 C ATOM 358 N1 DT B 7 -1.662 13.266 7.979 1.00 0.10 N ATOM 359 C2 DT B 7 -2.216 13.044 6.731 1.00 0.12 C ATOM 360 O2 DT B 7 -1.666 13.354 5.697 1.00 0.16 O ATOM 361 N3 DT B 7 -3.455 12.443 6.727 1.00 0.17 N ATOM 362 C4 DT B 7 -4.181 12.049 7.828 1.00 0.20 C ATOM 363 O4 DT B 7 -5.267 11.529 7.681 1.00 0.25 O ATOM 364 C5 DT B 7 -3.529 12.319 9.089 1.00 0.19 C ATOM 365 C7 DT B 7 -4.222 11.933 10.397 1.00 0.28 C ATOM 366 C6 DT B 7 -2.316 12.905 9.122 1.00 0.14 C ATOM 0 H5' DT B 7 2.620 13.809 11.355 1.00 0.23 H new ATOM 0 H5'' DT B 7 1.217 12.760 11.400 1.00 0.23 H new ATOM 0 H4' DT B 7 2.312 14.156 8.980 1.00 0.18 H new ATOM 0 H3' DT B 7 0.139 14.854 10.945 1.00 0.22 H new ATOM 0 H2' DT B 7 -1.393 15.334 9.305 1.00 0.18 H new ATOM 0 H2'' DT B 7 -0.170 16.050 8.274 1.00 0.18 H new ATOM 0 HO3' DT B 7 0.856 16.916 10.437 1.00 0.35 H new ATOM 0 H1' DT B 7 -0.014 14.108 7.055 1.00 0.12 H new ATOM 0 H3 DT B 7 -3.878 12.272 5.815 1.00 0.17 H new ATOM 0 H71 DT B 7 -3.471 11.699 11.151 1.00 0.28 H new ATOM 0 H72 DT B 7 -4.836 12.765 10.743 1.00 0.28 H new ATOM 0 H73 DT B 7 -4.854 11.060 10.230 1.00 0.28 H new ATOM 0 H6 DT B 7 -1.849 13.094 10.077 1.00 0.14 H new TER 380 DT B 7 ATOM 381 N THR C 1 0.111 7.565 -0.641 1.00 0.11 N ATOM 382 CA THR C 1 1.467 8.182 -0.818 1.00 0.11 C ATOM 383 C THR C 1 1.735 9.282 0.209 1.00 0.11 C ATOM 384 O THR C 1 0.822 9.790 0.834 1.00 0.16 O ATOM 385 CB THR C 1 1.534 8.822 -2.204 1.00 0.11 C ATOM 386 OG1 THR C 1 0.373 9.634 -2.378 1.00 0.15 O ATOM 387 CG2 THR C 1 1.540 7.749 -3.299 1.00 0.17 C ATOM 0 H3 THR C 1 0.040 6.709 -1.227 1.00 0.11 H new ATOM 0 HA THR C 1 2.209 7.394 -0.691 1.00 0.11 H new ATOM 0 HB THR C 1 2.448 9.411 -2.280 1.00 0.11 H new ATOM 0 HG21 THR C 1 1.588 8.228 -4.277 1.00 0.17 H new ATOM 0 HG22 THR C 1 2.407 7.101 -3.169 1.00 0.17 H new ATOM 0 HG23 THR C 1 0.629 7.154 -3.231 1.00 0.17 H new HETATM 394 N DVA C 2 2.989 9.641 0.356 1.00 0.11 N HETATM 395 CA DVA C 2 3.386 10.722 1.315 1.00 0.14 C HETATM 396 CB DVA C 2 4.692 11.394 0.810 1.00 0.18 C HETATM 397 CG1 DVA C 2 5.086 12.555 1.728 1.00 0.22 C HETATM 398 CG2 DVA C 2 5.860 10.400 0.787 1.00 0.24 C HETATM 399 C DVA C 2 3.528 10.187 2.764 1.00 0.15 C HETATM 400 O DVA C 2 4.443 9.434 3.069 1.00 0.19 O HETATM 0 HG23 DVA C 2 6.034 10.020 1.794 1.00 0.24 H new HETATM 0 HG22 DVA C 2 5.619 9.570 0.122 1.00 0.24 H new HETATM 0 HG21 DVA C 2 6.758 10.903 0.429 1.00 0.24 H new HETATM 0 HG13 DVA C 2 4.287 13.297 1.740 1.00 0.22 H new HETATM 0 HG12 DVA C 2 5.248 12.181 2.739 1.00 0.22 H new HETATM 0 HG11 DVA C 2 6.003 13.015 1.360 1.00 0.22 H new HETATM 0 HB DVA C 2 4.494 11.752 -0.200 1.00 0.18 H new HETATM 0 HA DVA C 2 2.596 11.472 1.352 1.00 0.14 H new HETATM 0 H DVA C 2 3.559 9.457 -0.470 1.00 0.11 H new ATOM 410 N PRO C 3 2.618 10.604 3.633 1.00 0.13 N ATOM 411 CA PRO C 3 1.482 11.524 3.295 1.00 0.11 C ATOM 412 C PRO C 3 1.962 12.946 2.926 1.00 0.14 C ATOM 413 O PRO C 3 2.943 13.415 3.482 1.00 0.19 O ATOM 414 CB PRO C 3 0.649 11.547 4.581 1.00 0.15 C ATOM 415 CG PRO C 3 1.670 11.189 5.708 1.00 0.20 C ATOM 416 CD PRO C 3 2.639 10.201 5.063 1.00 0.15 C ATOM 0 HA PRO C 3 0.927 11.183 2.421 1.00 0.11 H new ATOM 0 HB2 PRO C 3 0.200 12.526 4.747 1.00 0.15 H new ATOM 0 HB3 PRO C 3 -0.167 10.826 4.539 1.00 0.15 H new ATOM 0 HG2 PRO C 3 2.191 12.077 6.065 1.00 0.20 H new ATOM 0 HG3 PRO C 3 1.169 10.746 6.569 1.00 0.20 H new ATOM 0 HD2 PRO C 3 3.639 10.278 5.490 1.00 0.15 H new ATOM 0 HD3 PRO C 3 2.314 9.169 5.197 1.00 0.15 H new HETATM 424 N SAR C 4 1.297 13.647 2.003 1.00 0.16 N HETATM 425 CA SAR C 4 0.078 13.120 1.285 1.00 0.14 C HETATM 426 C SAR C 4 0.401 12.642 -0.150 1.00 0.15 C HETATM 427 O SAR C 4 1.556 12.490 -0.501 1.00 0.20 O HETATM 428 CN SAR C 4 1.705 15.058 1.714 1.00 0.29 C HETATM 0 HN3 SAR C 4 1.926 15.163 0.652 1.00 0.29 H new HETATM 0 HN2 SAR C 4 0.894 15.734 1.984 1.00 0.29 H new HETATM 0 HN1 SAR C 4 2.593 15.306 2.295 1.00 0.29 H new HETATM 0 HA3 SAR C 4 -0.346 12.293 1.854 1.00 0.14 H new HETATM 0 HA2 SAR C 4 -0.682 13.901 1.243 1.00 0.14 H new HETATM 434 N MVA C 5 -0.629 12.414 -0.974 1.00 0.15 N HETATM 435 CN MVA C 5 -2.022 12.401 -0.407 1.00 0.30 C HETATM 436 CA MVA C 5 -0.461 11.952 -2.415 1.00 0.17 C HETATM 437 CB MVA C 5 -0.313 13.160 -3.371 1.00 0.20 C HETATM 438 CG1 MVA C 5 -1.672 13.829 -3.577 1.00 0.26 C HETATM 439 CG2 MVA C 5 0.654 14.201 -2.802 1.00 0.22 C HETATM 440 C MVA C 5 0.701 10.959 -2.619 1.00 0.15 C HETATM 441 O MVA C 5 1.800 11.335 -3.000 1.00 0.25 O HETATM 0 HG23 MVA C 5 0.279 14.560 -1.844 1.00 0.22 H new HETATM 0 HG22 MVA C 5 1.635 13.747 -2.661 1.00 0.22 H new HETATM 0 HG21 MVA C 5 0.737 15.038 -3.496 1.00 0.22 H new HETATM 0 HG13 MVA C 5 -2.369 13.111 -4.010 1.00 0.26 H new HETATM 0 HG12 MVA C 5 -2.056 14.175 -2.617 1.00 0.26 H new HETATM 0 HG11 MVA C 5 -1.561 14.679 -4.251 1.00 0.26 H new HETATM 0 HN3 MVA C 5 -2.662 13.055 -0.999 1.00 0.30 H new HETATM 0 HN2 MVA C 5 -2.417 11.385 -0.435 1.00 0.30 H new HETATM 0 HN1 MVA C 5 -1.998 12.753 0.624 1.00 0.30 H new HETATM 0 HB MVA C 5 0.078 12.787 -4.318 1.00 0.20 H new HETATM 0 HA MVA C 5 -1.374 11.408 -2.658 1.00 0.17 H new HETATM 453 C1 PXZ C 6 -1.361 5.800 -0.513 1.00 0.15 C HETATM 454 C PXZ C 6 -0.050 6.270 -0.663 1.00 0.13 C HETATM 455 O PXZ C 6 0.877 5.496 -0.822 1.00 0.19 O HETATM 456 C2 PXZ C 6 -2.081 5.441 -1.664 1.00 0.16 C HETATM 457 N2 PXZ C 6 -1.499 5.537 -2.876 1.00 0.17 N HETATM 458 C3 PXZ C 6 -3.403 4.981 -1.540 1.00 0.17 C HETATM 459 O3 PXZ C 6 -4.035 4.666 -2.536 1.00 0.21 O HETATM 460 C4 PXZ C 6 -3.996 4.886 -0.267 1.00 0.19 C HETATM 461 O5 PXZ C 6 -3.905 5.141 2.116 1.00 0.19 O HETATM 462 C6 PXZ C 6 -3.691 5.427 4.486 1.00 0.17 C HETATM 463 C7 PXZ C 6 -2.951 5.782 5.615 1.00 0.16 C HETATM 464 C8 PXZ C 6 -1.638 6.232 5.472 1.00 0.15 C HETATM 465 C9 PXZ C 6 -1.066 6.331 4.201 1.00 0.14 C HETATM 466 C' PXZ C 6 0.249 6.802 4.131 1.00 0.14 C HETATM 467 O' PXZ C 6 0.473 7.996 4.208 1.00 0.15 O HETATM 468 N10 PXZ C 6 -1.256 6.057 1.844 1.00 0.15 N HETATM 469 C11 PXZ C 6 -1.953 5.707 0.759 1.00 0.17 C HETATM 470 C12 PXZ C 6 -3.272 5.251 0.883 1.00 0.18 C HETATM 471 C13 PXZ C 6 -3.127 5.520 3.201 1.00 0.18 C HETATM 472 C14 PXZ C 6 -1.807 5.976 3.056 1.00 0.15 C HETATM 473 C15 PXZ C 6 -5.427 4.395 -0.123 1.00 0.25 C HETATM 474 C16 PXZ C 6 -5.112 4.944 4.664 1.00 0.18 C HETATM 0 HN22 PXZ C 6 -2.020 5.277 -3.714 1.00 0.17 H new HETATM 0 HN21 PXZ C 6 -0.538 5.870 -2.955 1.00 0.17 H new HETATM 0 H163 PXZ C 6 -5.117 4.049 5.286 1.00 0.18 H new HETATM 0 H162 PXZ C 6 -5.704 5.723 5.144 1.00 0.18 H new HETATM 0 H161 PXZ C 6 -5.542 4.711 3.690 1.00 0.18 H new HETATM 0 H153 PXZ C 6 -6.096 5.057 -0.673 1.00 0.25 H new HETATM 0 H152 PXZ C 6 -5.507 3.384 -0.523 1.00 0.25 H new HETATM 0 H151 PXZ C 6 -5.706 4.391 0.931 1.00 0.25 H new HETATM 0 H8 PXZ C 6 -1.058 6.507 6.353 1.00 0.15 H new HETATM 0 H7 PXZ C 6 -3.398 5.708 6.606 1.00 0.16 H new ATOM 485 N THR C 7 1.209 5.928 4.015 1.00 0.16 N ATOM 486 CA THR C 7 2.645 6.373 3.972 1.00 0.16 C ATOM 487 C THR C 7 3.455 5.681 2.862 1.00 0.17 C ATOM 488 O THR C 7 3.107 4.606 2.402 1.00 0.23 O ATOM 489 CB THR C 7 3.310 5.990 5.296 1.00 0.20 C ATOM 490 OG1 THR C 7 3.075 4.598 5.564 1.00 0.22 O ATOM 491 CG2 THR C 7 2.763 6.826 6.466 1.00 0.20 C ATOM 0 HA THR C 7 2.638 7.447 3.786 1.00 0.16 H new ATOM 0 HB THR C 7 4.378 6.186 5.204 1.00 0.20 H new ATOM 0 HG21 THR C 7 3.258 6.527 7.390 1.00 0.20 H new ATOM 0 HG22 THR C 7 2.953 7.883 6.278 1.00 0.20 H new ATOM 0 HG23 THR C 7 1.690 6.662 6.560 1.00 0.20 H new HETATM 498 N DVA C 8 4.547 6.288 2.454 1.00 0.14 N HETATM 499 CA DVA C 8 5.429 5.681 1.400 1.00 0.17 C HETATM 500 CB DVA C 8 6.912 6.073 1.731 1.00 0.20 C HETATM 501 CG1 DVA C 8 7.910 5.244 0.931 1.00 0.27 C HETATM 502 CG2 DVA C 8 7.191 7.532 1.372 1.00 0.33 C HETATM 503 C DVA C 8 5.007 6.095 -0.035 1.00 0.14 C HETATM 504 O DVA C 8 5.111 7.251 -0.416 1.00 0.16 O HETATM 0 HG23 DVA C 8 7.021 7.683 0.306 1.00 0.33 H new HETATM 0 HG22 DVA C 8 6.525 8.181 1.941 1.00 0.33 H new HETATM 0 HG21 DVA C 8 8.226 7.774 1.613 1.00 0.33 H new HETATM 0 HG13 DVA C 8 7.776 4.188 1.165 1.00 0.27 H new HETATM 0 HG12 DVA C 8 7.744 5.404 -0.134 1.00 0.27 H new HETATM 0 HG11 DVA C 8 8.925 5.547 1.190 1.00 0.27 H new HETATM 0 HB DVA C 8 7.031 5.896 2.800 1.00 0.20 H new HETATM 0 HA DVA C 8 5.328 4.596 1.414 1.00 0.17 H new HETATM 0 H DVA C 8 4.958 6.840 3.207 1.00 0.14 H new ATOM 514 N PRO C 9 4.544 5.125 -0.811 1.00 0.13 N ATOM 515 CA PRO C 9 4.390 3.700 -0.402 1.00 0.17 C ATOM 516 C PRO C 9 5.737 3.016 -0.070 1.00 0.19 C ATOM 517 O PRO C 9 6.710 3.247 -0.774 1.00 0.22 O ATOM 518 CB PRO C 9 3.713 3.042 -1.599 1.00 0.19 C ATOM 519 CG PRO C 9 4.110 3.954 -2.832 1.00 0.16 C ATOM 520 CD PRO C 9 4.124 5.363 -2.201 1.00 0.13 C ATOM 0 HA PRO C 9 3.813 3.610 0.518 1.00 0.17 H new ATOM 0 HB2 PRO C 9 4.058 2.017 -1.736 1.00 0.19 H new ATOM 0 HB3 PRO C 9 2.632 2.999 -1.469 1.00 0.19 H new ATOM 0 HG2 PRO C 9 5.082 3.682 -3.244 1.00 0.16 H new ATOM 0 HG3 PRO C 9 3.387 3.878 -3.644 1.00 0.16 H new ATOM 0 HD2 PRO C 9 4.817 6.026 -2.720 1.00 0.13 H new ATOM 0 HD3 PRO C 9 3.141 5.831 -2.247 1.00 0.13 H new HETATM 528 N SAR C 10 5.835 2.190 0.980 1.00 0.24 N HETATM 529 CA SAR C 10 4.686 1.844 1.904 1.00 0.26 C HETATM 530 C SAR C 10 4.885 2.404 3.329 1.00 0.28 C HETATM 531 O SAR C 10 5.726 3.255 3.564 1.00 0.38 O HETATM 532 CN SAR C 10 7.221 1.831 1.432 1.00 0.24 C HETATM 0 HN3 SAR C 10 7.442 2.342 2.369 1.00 0.24 H new HETATM 0 HN2 SAR C 10 7.287 0.753 1.582 1.00 0.24 H new HETATM 0 HN1 SAR C 10 7.942 2.137 0.674 1.00 0.24 H new HETATM 0 HA3 SAR C 10 3.758 2.238 1.488 1.00 0.26 H new HETATM 0 HA2 SAR C 10 4.578 0.761 1.955 1.00 0.26 H new HETATM 538 N MVA C 11 4.105 1.913 4.287 1.00 0.27 N HETATM 539 CN MVA C 11 3.064 0.879 3.994 1.00 0.33 C HETATM 540 CA MVA C 11 4.214 2.375 5.713 1.00 0.30 C HETATM 541 CB MVA C 11 5.444 1.723 6.384 1.00 0.37 C HETATM 542 CG1 MVA C 11 5.369 2.070 7.877 1.00 0.52 C HETATM 543 CG2 MVA C 11 5.401 0.191 6.182 1.00 0.39 C HETATM 544 C MVA C 11 4.266 3.922 5.826 1.00 0.27 C HETATM 545 O MVA C 11 5.301 4.488 6.148 1.00 0.33 O HETATM 0 HG23 MVA C 11 4.492 -0.210 6.630 1.00 0.39 H new HETATM 0 HG22 MVA C 11 5.410 -0.036 5.116 1.00 0.39 H new HETATM 0 HG21 MVA C 11 6.271 -0.263 6.657 1.00 0.39 H new HETATM 0 HG13 MVA C 11 5.389 3.153 8.000 1.00 0.52 H new HETATM 0 HG12 MVA C 11 4.444 1.674 8.296 1.00 0.52 H new HETATM 0 HG11 MVA C 11 6.220 1.630 8.396 1.00 0.52 H new HETATM 0 HN3 MVA C 11 3.266 -0.017 4.581 1.00 0.33 H new HETATM 0 HN2 MVA C 11 2.080 1.269 4.255 1.00 0.33 H new HETATM 0 HN1 MVA C 11 3.086 0.631 2.933 1.00 0.33 H new HETATM 0 HB MVA C 11 6.374 2.089 5.949 1.00 0.37 H new HETATM 0 HA MVA C 11 3.314 2.057 6.239 1.00 0.30 H new TER 557 MVA C 11 ATOM 558 N THR D 1 0.159 -7.146 2.118 1.00 0.13 N ATOM 559 CA THR D 1 1.505 -7.726 2.432 1.00 0.12 C ATOM 560 C THR D 1 1.905 -8.817 1.439 1.00 0.13 C ATOM 561 O THR D 1 1.079 -9.337 0.712 1.00 0.14 O ATOM 562 CB THR D 1 1.447 -8.362 3.820 1.00 0.14 C ATOM 563 OG1 THR D 1 0.302 -9.211 3.875 1.00 0.21 O ATOM 564 CG2 THR D 1 1.309 -7.291 4.906 1.00 0.19 C ATOM 0 H3 THR D 1 0.006 -6.293 2.692 1.00 0.13 H new ATOM 0 HA THR D 1 2.237 -6.920 2.378 1.00 0.12 H new ATOM 0 HB THR D 1 2.366 -8.922 3.993 1.00 0.14 H new ATOM 0 HG21 THR D 1 1.270 -7.769 5.885 1.00 0.19 H new ATOM 0 HG22 THR D 1 2.166 -6.618 4.864 1.00 0.19 H new ATOM 0 HG23 THR D 1 0.393 -6.723 4.742 1.00 0.19 H new HETATM 571 N DVA D 2 3.175 -9.153 1.437 1.00 0.14 N HETATM 572 CA DVA D 2 3.702 -10.220 0.529 1.00 0.14 C HETATM 573 CB DVA D 2 4.970 -10.850 1.168 1.00 0.18 C HETATM 574 CG1 DVA D 2 5.491 -11.996 0.299 1.00 0.23 C HETATM 575 CG2 DVA D 2 6.098 -9.820 1.306 1.00 0.24 C HETATM 576 C DVA D 2 3.976 -9.681 -0.899 1.00 0.12 C HETATM 577 O DVA D 2 4.890 -8.895 -1.109 1.00 0.15 O HETATM 0 HG23 DVA D 2 6.362 -9.436 0.321 1.00 0.24 H new HETATM 0 HG22 DVA D 2 5.764 -8.998 1.939 1.00 0.24 H new HETATM 0 HG21 DVA D 2 6.970 -10.294 1.756 1.00 0.24 H new HETATM 0 HG13 DVA D 2 4.721 -12.762 0.208 1.00 0.23 H new HETATM 0 HG12 DVA D 2 5.744 -11.616 -0.691 1.00 0.23 H new HETATM 0 HG11 DVA D 2 6.380 -12.427 0.760 1.00 0.23 H new HETATM 0 HB DVA D 2 4.682 -11.214 2.154 1.00 0.18 H new HETATM 0 HA DVA D 2 2.944 -10.995 0.414 1.00 0.14 H new HETATM 0 H DVA D 2 3.651 -8.951 2.316 1.00 0.14 H new ATOM 587 N PRO D 3 3.179 -10.129 -1.856 1.00 0.11 N ATOM 588 CA PRO D 3 2.046 -11.089 -1.637 1.00 0.12 C ATOM 589 C PRO D 3 2.528 -12.498 -1.221 1.00 0.16 C ATOM 590 O PRO D 3 3.573 -12.939 -1.675 1.00 0.20 O ATOM 591 CB PRO D 3 1.349 -11.134 -3.002 1.00 0.11 C ATOM 592 CG PRO D 3 2.467 -10.734 -4.020 1.00 0.12 C ATOM 593 CD PRO D 3 3.338 -9.724 -3.276 1.00 0.12 C ATOM 0 HA PRO D 3 1.396 -10.769 -0.822 1.00 0.12 H new ATOM 0 HB2 PRO D 3 0.954 -12.128 -3.215 1.00 0.11 H new ATOM 0 HB3 PRO D 3 0.508 -10.442 -3.042 1.00 0.11 H new ATOM 0 HG2 PRO D 3 3.048 -11.603 -4.330 1.00 0.12 H new ATOM 0 HG3 PRO D 3 2.040 -10.297 -4.923 1.00 0.12 H new ATOM 0 HD2 PRO D 3 4.379 -9.775 -3.596 1.00 0.12 H new ATOM 0 HD3 PRO D 3 3.003 -8.701 -3.444 1.00 0.12 H new HETATM 601 N SAR D 4 1.794 -13.218 -0.367 1.00 0.18 N HETATM 602 CA SAR D 4 0.495 -12.725 0.224 1.00 0.15 C HETATM 603 C SAR D 4 0.658 -12.226 1.680 1.00 0.15 C HETATM 604 O SAR D 4 1.767 -12.034 2.144 1.00 0.20 O HETATM 605 CN SAR D 4 2.213 -14.613 -0.025 1.00 0.29 C HETATM 0 HN3 SAR D 4 2.331 -14.703 1.055 1.00 0.29 H new HETATM 0 HN2 SAR D 4 1.453 -15.315 -0.366 1.00 0.29 H new HETATM 0 HN1 SAR D 4 3.161 -14.838 -0.514 1.00 0.29 H new HETATM 0 HA3 SAR D 4 0.103 -11.916 -0.392 1.00 0.15 H new HETATM 0 HA2 SAR D 4 -0.240 -13.529 0.199 1.00 0.15 H new HETATM 611 N MVA D 5 -0.456 -12.027 2.397 1.00 0.17 N HETATM 612 CN MVA D 5 -1.782 -12.048 1.687 1.00 0.32 C HETATM 613 CA MVA D 5 -0.452 -11.552 3.843 1.00 0.19 C HETATM 614 CB MVA D 5 -0.371 -12.750 4.817 1.00 0.23 C HETATM 615 CG1 MVA D 5 -1.726 -13.450 4.884 1.00 0.26 C HETATM 616 CG2 MVA D 5 0.677 -13.770 4.357 1.00 0.21 C HETATM 617 C MVA D 5 0.647 -10.522 4.161 1.00 0.18 C HETATM 618 O MVA D 5 1.711 -10.859 4.660 1.00 0.24 O HETATM 0 HG23 MVA D 5 0.411 -14.144 3.368 1.00 0.21 H new HETATM 0 HG22 MVA D 5 1.655 -13.292 4.313 1.00 0.21 H new HETATM 0 HG21 MVA D 5 0.710 -14.601 5.062 1.00 0.21 H new HETATM 0 HG13 MVA D 5 -2.481 -12.748 5.237 1.00 0.26 H new HETATM 0 HG12 MVA D 5 -2.000 -13.809 3.892 1.00 0.26 H new HETATM 0 HG11 MVA D 5 -1.666 -14.294 5.571 1.00 0.26 H new HETATM 0 HN3 MVA D 5 -2.467 -12.712 2.214 1.00 0.32 H new HETATM 0 HN2 MVA D 5 -2.199 -11.041 1.665 1.00 0.32 H new HETATM 0 HN1 MVA D 5 -1.643 -12.406 0.667 1.00 0.32 H new HETATM 0 HB MVA D 5 -0.088 -12.364 5.796 1.00 0.23 H new HETATM 0 HA MVA D 5 -1.400 -11.033 3.984 1.00 0.19 H new HETATM 630 C1 PXZ D 6 -1.337 -5.424 1.835 1.00 0.12 C HETATM 631 C PXZ D 6 -0.036 -5.855 2.118 1.00 0.11 C HETATM 632 O PXZ D 6 0.851 -5.057 2.362 1.00 0.16 O HETATM 633 C2 PXZ D 6 -2.177 -5.083 2.907 1.00 0.14 C HETATM 634 N2 PXZ D 6 -1.715 -5.160 4.171 1.00 0.16 N HETATM 635 C3 PXZ D 6 -3.492 -4.663 2.648 1.00 0.16 C HETATM 636 O3 PXZ D 6 -4.229 -4.363 3.573 1.00 0.21 O HETATM 637 C4 PXZ D 6 -3.957 -4.589 1.321 1.00 0.16 C HETATM 638 O5 PXZ D 6 -3.621 -4.848 -1.040 1.00 0.15 O HETATM 639 C6 PXZ D 6 -3.162 -5.133 -3.376 1.00 0.14 C HETATM 640 C7 PXZ D 6 -2.299 -5.464 -4.423 1.00 0.13 C HETATM 641 C8 PXZ D 6 -0.995 -5.874 -4.147 1.00 0.11 C HETATM 642 C9 PXZ D 6 -0.552 -5.957 -2.823 1.00 0.10 C HETATM 643 C' PXZ D 6 0.764 -6.388 -2.616 1.00 0.10 C HETATM 644 O' PXZ D 6 1.028 -7.576 -2.658 1.00 0.10 O HETATM 645 N10 PXZ D 6 -0.989 -5.686 -0.499 1.00 0.11 N HETATM 646 C11 PXZ D 6 -1.799 -5.352 0.510 1.00 0.13 C HETATM 647 C12 PXZ D 6 -3.112 -4.935 0.251 1.00 0.15 C HETATM 648 C13 PXZ D 6 -2.727 -5.207 -2.040 1.00 0.13 C HETATM 649 C14 PXZ D 6 -1.416 -5.625 -1.761 1.00 0.11 C HETATM 650 C15 PXZ D 6 -5.379 -4.139 1.033 1.00 0.20 C HETATM 651 C16 PXZ D 6 -4.571 -4.693 -3.699 1.00 0.18 C HETATM 0 HN22 PXZ D 6 -2.323 -4.913 4.952 1.00 0.16 H new HETATM 0 HN21 PXZ D 6 -0.758 -5.465 4.346 1.00 0.16 H new HETATM 0 H163 PXZ D 6 -4.539 -3.798 -4.320 1.00 0.18 H new HETATM 0 H162 PXZ D 6 -5.087 -5.489 -4.236 1.00 0.18 H new HETATM 0 H161 PXZ D 6 -5.105 -4.475 -2.774 1.00 0.18 H new HETATM 0 H153 PXZ D 6 -6.081 -4.818 1.518 1.00 0.20 H new HETATM 0 H152 PXZ D 6 -5.526 -3.130 1.418 1.00 0.20 H new HETATM 0 H151 PXZ D 6 -5.552 -4.146 -0.043 1.00 0.20 H new HETATM 0 H8 PXZ D 6 -0.320 -6.130 -4.964 1.00 0.11 H new HETATM 0 H7 PXZ D 6 -2.644 -5.402 -5.455 1.00 0.13 H new ATOM 662 N THR D 7 1.679 -5.485 -2.412 1.00 0.13 N ATOM 663 CA THR D 7 3.116 -5.886 -2.219 1.00 0.14 C ATOM 664 C THR D 7 3.789 -5.169 -1.037 1.00 0.15 C ATOM 665 O THR D 7 3.363 -4.107 -0.614 1.00 0.18 O ATOM 666 CB THR D 7 3.902 -5.487 -3.469 1.00 0.17 C ATOM 667 OG1 THR D 7 3.655 -4.104 -3.767 1.00 0.16 O ATOM 668 CG2 THR D 7 3.500 -6.345 -4.679 1.00 0.18 C ATOM 0 HA THR D 7 3.120 -6.959 -2.028 1.00 0.14 H new ATOM 0 HB THR D 7 4.962 -5.648 -3.270 1.00 0.17 H new ATOM 0 HG21 THR D 7 4.076 -6.037 -5.551 1.00 0.18 H new ATOM 0 HG22 THR D 7 3.701 -7.394 -4.464 1.00 0.18 H new ATOM 0 HG23 THR D 7 2.437 -6.213 -4.881 1.00 0.18 H new HETATM 675 N DVA D 8 4.855 -5.742 -0.526 1.00 0.15 N HETATM 676 CA DVA D 8 5.609 -5.108 0.608 1.00 0.15 C HETATM 677 CB DVA D 8 7.128 -5.460 0.435 1.00 0.19 C HETATM 678 CG1 DVA D 8 8.011 -4.601 1.332 1.00 0.28 C HETATM 679 CG2 DVA D 8 7.406 -6.909 0.829 1.00 0.31 C HETATM 680 C DVA D 8 5.053 -5.534 1.992 1.00 0.16 C HETATM 681 O DVA D 8 5.147 -6.687 2.385 1.00 0.19 O HETATM 0 HG23 DVA D 8 7.130 -7.062 1.872 1.00 0.31 H new HETATM 0 HG22 DVA D 8 6.820 -7.577 0.197 1.00 0.31 H new HETATM 0 HG21 DVA D 8 8.467 -7.124 0.699 1.00 0.31 H new HETATM 0 HG13 DVA D 8 7.872 -3.550 1.080 1.00 0.28 H new HETATM 0 HG12 DVA D 8 7.738 -4.764 2.375 1.00 0.28 H new HETATM 0 HG11 DVA D 8 9.056 -4.874 1.184 1.00 0.28 H new HETATM 0 HB DVA D 8 7.355 -5.283 -0.616 1.00 0.19 H new HETATM 0 HA DVA D 8 5.482 -4.026 0.576 1.00 0.15 H new HETATM 0 H DVA D 8 5.354 -6.286 -1.229 1.00 0.15 H new ATOM 691 N PRO D 9 4.488 -4.577 2.713 1.00 0.15 N ATOM 692 CA PRO D 9 4.339 -3.159 2.286 1.00 0.14 C ATOM 693 C PRO D 9 5.695 -2.440 2.089 1.00 0.15 C ATOM 694 O PRO D 9 6.597 -2.647 2.888 1.00 0.17 O ATOM 695 CB PRO D 9 3.533 -2.518 3.408 1.00 0.17 C ATOM 696 CG PRO D 9 3.830 -3.420 4.674 1.00 0.15 C ATOM 697 CD PRO D 9 3.934 -4.827 4.052 1.00 0.18 C ATOM 0 HA PRO D 9 3.853 -3.086 1.313 1.00 0.14 H new ATOM 0 HB2 PRO D 9 3.838 -1.485 3.576 1.00 0.17 H new ATOM 0 HB3 PRO D 9 2.469 -2.502 3.173 1.00 0.17 H new ATOM 0 HG2 PRO D 9 4.752 -3.127 5.176 1.00 0.15 H new ATOM 0 HG3 PRO D 9 3.032 -3.359 5.414 1.00 0.15 H new ATOM 0 HD2 PRO D 9 4.583 -5.477 4.639 1.00 0.18 H new ATOM 0 HD3 PRO D 9 2.960 -5.314 3.998 1.00 0.18 H new HETATM 705 N SAR D 10 5.877 -1.611 1.055 1.00 0.15 N HETATM 706 CA SAR D 10 4.820 -1.293 0.019 1.00 0.17 C HETATM 707 C SAR D 10 5.173 -1.854 -1.376 1.00 0.20 C HETATM 708 O SAR D 10 6.055 -2.685 -1.520 1.00 0.31 O HETATM 709 CN SAR D 10 7.290 -1.213 0.747 1.00 0.17 C HETATM 0 HN3 SAR D 10 7.619 -1.714 -0.163 1.00 0.17 H new HETATM 0 HN2 SAR D 10 7.341 -0.133 0.605 1.00 0.17 H new HETATM 0 HN1 SAR D 10 7.938 -1.502 1.575 1.00 0.17 H new HETATM 0 HA3 SAR D 10 3.864 -1.705 0.342 1.00 0.17 H new HETATM 0 HA2 SAR D 10 4.695 -0.212 -0.048 1.00 0.17 H new HETATM 715 N MVA D 11 4.481 -1.388 -2.410 1.00 0.16 N HETATM 716 CN MVA D 11 3.388 -0.380 -2.227 1.00 0.22 C HETATM 717 CA MVA D 11 4.744 -1.855 -3.815 1.00 0.17 C HETATM 718 CB MVA D 11 6.017 -1.175 -4.362 1.00 0.21 C HETATM 719 CG1 MVA D 11 6.105 -1.515 -5.855 1.00 0.37 C HETATM 720 CG2 MVA D 11 5.908 0.354 -4.167 1.00 0.21 C HETATM 721 C MVA D 11 4.847 -3.399 -3.916 1.00 0.18 C HETATM 722 O MVA D 11 5.923 -3.939 -4.138 1.00 0.26 O HETATM 0 HG23 MVA D 11 5.037 0.728 -4.705 1.00 0.21 H new HETATM 0 HG22 MVA D 11 5.804 0.579 -3.106 1.00 0.21 H new HETATM 0 HG21 MVA D 11 6.807 0.835 -4.553 1.00 0.21 H new HETATM 0 HG13 MVA D 11 6.164 -2.596 -5.979 1.00 0.37 H new HETATM 0 HG12 MVA D 11 5.219 -1.139 -6.367 1.00 0.37 H new HETATM 0 HG11 MVA D 11 6.995 -1.052 -6.282 1.00 0.37 H new HETATM 0 HN3 MVA D 11 3.623 0.519 -2.797 1.00 0.22 H new HETATM 0 HN2 MVA D 11 2.445 -0.798 -2.580 1.00 0.22 H new HETATM 0 HN1 MVA D 11 3.300 -0.127 -1.170 1.00 0.22 H new HETATM 0 HB MVA D 11 6.907 -1.523 -3.838 1.00 0.21 H new HETATM 0 HA MVA D 11 3.891 -1.564 -4.428 1.00 0.17 H new TER 734 MVA D 11