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 7:sc= 0.309 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 8:sc= 0.19 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=-0.00387 (180deg=-0.152) USER MOD Single : D 1 THR N :NH3+ -167:sc=-0.00439 (180deg=-0.191) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 2 -8.179 13.295 -5.035 1.00 1.01 O ATOM 2 C5' DA A 2 -8.239 13.386 -3.606 1.00 0.90 C ATOM 3 C4' DA A 2 -6.854 13.209 -2.999 1.00 0.67 C ATOM 4 O4' DA A 2 -6.881 13.324 -1.557 1.00 0.67 O ATOM 5 C3' DA A 2 -6.301 11.830 -3.336 1.00 0.61 C ATOM 6 O3' DA A 2 -4.947 11.920 -3.789 1.00 0.61 O ATOM 7 C2' DA A 2 -6.377 11.085 -2.039 1.00 0.60 C ATOM 8 C1' DA A 2 -6.231 12.173 -0.998 1.00 0.58 C ATOM 9 N9 DA A 2 -6.842 11.778 0.278 1.00 0.59 N ATOM 10 C8 DA A 2 -8.065 11.253 0.542 1.00 0.63 C ATOM 11 N7 DA A 2 -8.343 10.990 1.778 1.00 0.66 N ATOM 12 C5 DA A 2 -7.166 11.388 2.411 1.00 0.62 C ATOM 13 C6 DA A 2 -6.764 11.388 3.745 1.00 0.63 C ATOM 14 N6 DA A 2 -7.522 10.960 4.745 1.00 0.67 N ATOM 15 N1 DA A 2 -5.542 11.850 4.015 1.00 0.63 N ATOM 16 C2 DA A 2 -4.748 12.289 3.052 1.00 0.65 C ATOM 17 N3 DA A 2 -5.015 12.337 1.759 1.00 0.63 N ATOM 18 C4 DA A 2 -6.253 11.868 1.507 1.00 0.60 C ATOM 0 H5' DA A 2 -8.913 12.624 -3.216 1.00 0.90 H new ATOM 0 H5'' DA A 2 -8.649 14.353 -3.315 1.00 0.90 H new ATOM 0 H4' DA A 2 -6.227 13.996 -3.417 1.00 0.67 H new ATOM 0 H3' DA A 2 -6.855 11.341 -4.137 1.00 0.61 H new ATOM 0 H2' DA A 2 -7.324 10.555 -1.935 1.00 0.60 H new ATOM 0 H2'' DA A 2 -5.584 10.341 -1.956 1.00 0.60 H new ATOM 0 HO5' DA A 2 -7.276 13.031 -5.308 1.00 1.01 H new ATOM 0 H1' DA A 2 -5.184 12.375 -0.771 1.00 0.58 H new ATOM 0 H8 DA A 2 -8.777 11.062 -0.247 1.00 0.63 H new ATOM 0 H61 DA A 2 -7.168 10.987 5.701 1.00 0.67 H new ATOM 0 H62 DA A 2 -8.459 10.604 4.558 1.00 0.67 H new ATOM 0 H2 DA A 2 -3.776 12.647 3.356 1.00 0.65 H new ATOM 31 P DG A 3 -4.591 12.477 -5.256 1.00 0.67 P ATOM 32 OP1 DG A 3 -4.178 13.892 -5.133 1.00 0.94 O ATOM 33 OP2 DG A 3 -5.703 12.114 -6.165 1.00 0.71 O ATOM 34 O5' DG A 3 -3.299 11.603 -5.641 1.00 0.57 O ATOM 35 C5' DG A 3 -3.394 10.188 -5.828 1.00 0.43 C ATOM 36 C4' DG A 3 -2.605 9.430 -4.765 1.00 0.26 C ATOM 37 O4' DG A 3 -3.182 9.616 -3.449 1.00 0.16 O ATOM 38 C3' DG A 3 -2.602 7.922 -5.037 1.00 0.30 C ATOM 39 O3' DG A 3 -1.281 7.385 -4.914 1.00 0.31 O ATOM 40 C2' DG A 3 -3.466 7.369 -3.952 1.00 0.29 C ATOM 41 C1' DG A 3 -3.203 8.335 -2.818 1.00 0.16 C ATOM 42 N9 DG A 3 -4.202 8.237 -1.739 1.00 0.17 N ATOM 43 C8 DG A 3 -5.528 7.918 -1.777 1.00 0.22 C ATOM 44 N7 DG A 3 -6.163 7.895 -0.654 1.00 0.26 N ATOM 45 C5 DG A 3 -5.155 8.240 0.247 1.00 0.21 C ATOM 46 C6 DG A 3 -5.214 8.387 1.653 1.00 0.25 C ATOM 47 O6 DG A 3 -6.166 8.248 2.389 1.00 0.33 O ATOM 48 N1 DG A 3 -3.989 8.739 2.182 1.00 0.26 N ATOM 49 C2 DG A 3 -2.833 8.934 1.465 1.00 0.25 C ATOM 50 N2 DG A 3 -1.762 9.282 2.166 1.00 0.30 N ATOM 51 N3 DG A 3 -2.758 8.799 0.138 1.00 0.22 N ATOM 52 C4 DG A 3 -3.955 8.453 -0.404 1.00 0.18 C ATOM 0 H5' DG A 3 -3.020 9.925 -6.817 1.00 0.43 H new ATOM 0 H5'' DG A 3 -4.440 9.884 -5.792 1.00 0.43 H new ATOM 0 H4' DG A 3 -1.591 9.828 -4.803 1.00 0.26 H new ATOM 0 H3' DG A 3 -2.949 7.680 -6.041 1.00 0.30 H new ATOM 0 H2' DG A 3 -4.518 7.351 -4.237 1.00 0.29 H new ATOM 0 H2'' DG A 3 -3.189 6.348 -3.691 1.00 0.29 H new ATOM 0 H1' DG A 3 -2.266 8.120 -2.304 1.00 0.16 H new ATOM 0 H8 DG A 3 -6.026 7.694 -2.709 1.00 0.22 H new ATOM 0 H1 DG A 3 -3.937 8.865 3.193 1.00 0.26 H new ATOM 0 H21 DG A 3 -0.873 9.442 1.693 1.00 0.30 H new ATOM 0 H22 DG A 3 -1.828 9.390 3.178 1.00 0.30 H new ATOM 64 P DC A 4 -0.229 7.464 -6.128 1.00 0.32 P ATOM 65 OP1 DC A 4 0.564 8.704 -5.993 1.00 0.51 O ATOM 66 OP2 DC A 4 -0.954 7.182 -7.389 1.00 0.32 O ATOM 67 O5' DC A 4 0.722 6.209 -5.794 1.00 0.31 O ATOM 68 C5' DC A 4 0.337 4.891 -6.194 1.00 0.25 C ATOM 69 C4' DC A 4 1.181 3.811 -5.569 1.00 0.22 C ATOM 70 O4' DC A 4 1.057 3.719 -4.151 1.00 0.26 O ATOM 71 C3' DC A 4 0.879 2.528 -6.201 1.00 0.22 C ATOM 72 O3' DC A 4 1.785 2.312 -7.284 1.00 0.21 O ATOM 73 C2' DC A 4 1.079 1.528 -5.087 1.00 0.24 C ATOM 74 C1' DC A 4 0.975 2.337 -3.801 1.00 0.25 C ATOM 75 N1 DC A 4 -0.282 2.086 -3.087 1.00 0.25 N ATOM 76 C2 DC A 4 -0.230 1.959 -1.714 1.00 0.25 C ATOM 77 O2 DC A 4 0.819 2.070 -1.116 1.00 0.29 O ATOM 78 N3 DC A 4 -1.381 1.727 -1.050 1.00 0.25 N ATOM 79 C4 DC A 4 -2.542 1.624 -1.693 1.00 0.25 C ATOM 80 N4 DC A 4 -3.633 1.398 -0.971 1.00 0.28 N ATOM 81 C5 DC A 4 -2.616 1.753 -3.118 1.00 0.27 C ATOM 82 C6 DC A 4 -1.451 1.987 -3.776 1.00 0.26 C ATOM 0 H5' DC A 4 0.404 4.813 -7.279 1.00 0.25 H new ATOM 0 H5'' DC A 4 -0.707 4.728 -5.927 1.00 0.25 H new ATOM 0 H4' DC A 4 2.221 4.085 -5.748 1.00 0.22 H new ATOM 0 H3' DC A 4 -0.123 2.462 -6.625 1.00 0.22 H new ATOM 0 H2' DC A 4 0.323 0.744 -5.121 1.00 0.24 H new ATOM 0 H2'' DC A 4 2.050 1.038 -5.167 1.00 0.24 H new ATOM 0 H1' DC A 4 1.785 2.043 -3.133 1.00 0.25 H new ATOM 0 H41 DC A 4 -4.540 1.313 -1.430 1.00 0.28 H new ATOM 0 H42 DC A 4 -3.564 1.309 0.043 1.00 0.28 H new ATOM 0 H5 DC A 4 -3.555 1.668 -3.645 1.00 0.27 H new ATOM 0 H6 DC A 4 -1.453 2.095 -4.851 1.00 0.26 H new ATOM 94 P DG A 5 1.389 1.393 -8.541 1.00 0.23 P ATOM 95 OP1 DG A 5 2.450 1.539 -9.563 1.00 0.44 O ATOM 96 OP2 DG A 5 -0.022 1.663 -8.897 1.00 0.41 O ATOM 97 O5' DG A 5 1.472 -0.082 -7.915 1.00 0.32 O ATOM 98 C5' DG A 5 2.722 -0.663 -7.523 1.00 0.34 C ATOM 99 C4' DG A 5 2.485 -1.894 -6.660 1.00 0.28 C ATOM 100 O4' DG A 5 1.792 -1.569 -5.453 1.00 0.29 O ATOM 101 C3' DG A 5 1.625 -2.897 -7.400 1.00 0.29 C ATOM 102 O3' DG A 5 2.468 -3.882 -8.001 1.00 0.31 O ATOM 103 C2' DG A 5 0.748 -3.516 -6.306 1.00 0.26 C ATOM 104 C1' DG A 5 1.094 -2.746 -5.036 1.00 0.25 C ATOM 105 N9 DG A 5 -0.078 -2.366 -4.223 1.00 0.23 N ATOM 106 C8 DG A 5 -1.324 -1.956 -4.592 1.00 0.22 C ATOM 107 N7 DG A 5 -2.147 -1.634 -3.644 1.00 0.23 N ATOM 108 C5 DG A 5 -1.365 -1.850 -2.505 1.00 0.23 C ATOM 109 C6 DG A 5 -1.682 -1.677 -1.131 1.00 0.25 C ATOM 110 O6 DG A 5 -2.721 -1.310 -0.618 1.00 0.27 O ATOM 111 N1 DG A 5 -0.611 -1.999 -0.322 1.00 0.26 N ATOM 112 C2 DG A 5 0.616 -2.441 -0.754 1.00 0.26 C ATOM 113 N2 DG A 5 1.509 -2.703 0.187 1.00 0.30 N ATOM 114 N3 DG A 5 0.928 -2.614 -2.037 1.00 0.24 N ATOM 115 C4 DG A 5 -0.105 -2.298 -2.854 1.00 0.23 C ATOM 0 H5' DG A 5 3.313 0.068 -6.971 1.00 0.34 H new ATOM 0 H5'' DG A 5 3.297 -0.936 -8.408 1.00 0.34 H new ATOM 0 H4' DG A 5 3.468 -2.304 -6.429 1.00 0.28 H new ATOM 0 H3' DG A 5 1.027 -2.457 -8.198 1.00 0.29 H new ATOM 0 H2' DG A 5 -0.310 -3.421 -6.549 1.00 0.26 H new ATOM 0 H2'' DG A 5 0.954 -4.580 -6.190 1.00 0.26 H new ATOM 0 H1' DG A 5 1.692 -3.391 -4.393 1.00 0.25 H new ATOM 0 H8 DG A 5 -1.614 -1.902 -5.631 1.00 0.22 H new ATOM 0 H1 DG A 5 -0.742 -1.900 0.685 1.00 0.26 H new ATOM 0 H21 DG A 5 2.439 -3.035 -0.070 1.00 0.30 H new ATOM 0 H22 DG A 5 1.268 -2.573 1.169 1.00 0.30 H new ATOM 127 P DC A 6 1.980 -4.708 -9.290 1.00 0.45 P ATOM 128 OP1 DC A 6 3.087 -5.591 -9.722 1.00 0.72 O ATOM 129 OP2 DC A 6 1.360 -3.771 -10.252 1.00 0.81 O ATOM 130 O5' DC A 6 0.814 -5.623 -8.679 1.00 0.23 O ATOM 131 C5' DC A 6 0.697 -6.992 -9.053 1.00 0.21 C ATOM 132 C4' DC A 6 0.690 -7.893 -7.832 1.00 0.24 C ATOM 133 O4' DC A 6 -0.337 -7.507 -6.919 1.00 0.23 O ATOM 134 C3' DC A 6 0.413 -9.331 -8.243 1.00 0.33 C ATOM 135 O3' DC A 6 1.561 -10.151 -8.019 1.00 0.47 O ATOM 136 C2' DC A 6 -0.718 -9.775 -7.326 1.00 0.23 C ATOM 137 C1' DC A 6 -0.798 -8.695 -6.281 1.00 0.22 C ATOM 138 N1 DC A 6 -2.165 -8.487 -5.791 1.00 0.21 N ATOM 139 C2 DC A 6 -2.441 -8.707 -4.450 1.00 0.22 C ATOM 140 O2 DC A 6 -1.585 -9.101 -3.683 1.00 0.24 O ATOM 141 N3 DC A 6 -3.697 -8.461 -4.011 1.00 0.23 N ATOM 142 C4 DC A 6 -4.644 -8.021 -4.844 1.00 0.23 C ATOM 143 N4 DC A 6 -5.854 -7.776 -4.363 1.00 0.27 N ATOM 144 C5 DC A 6 -4.371 -7.796 -6.225 1.00 0.23 C ATOM 145 C6 DC A 6 -3.123 -8.042 -6.655 1.00 0.22 C ATOM 0 H5' DC A 6 1.526 -7.266 -9.706 1.00 0.21 H new ATOM 0 H5'' DC A 6 -0.220 -7.139 -9.623 1.00 0.21 H new ATOM 0 H4' DC A 6 1.667 -7.804 -7.358 1.00 0.24 H new ATOM 0 H3' DC A 6 0.163 -9.413 -9.301 1.00 0.33 H new ATOM 0 H2' DC A 6 -1.657 -9.871 -7.871 1.00 0.23 H new ATOM 0 H2'' DC A 6 -0.509 -10.746 -6.878 1.00 0.23 H new ATOM 0 H1' DC A 6 -0.201 -8.972 -5.412 1.00 0.22 H new ATOM 0 H41 DC A 6 -6.591 -7.439 -4.983 1.00 0.27 H new ATOM 0 H42 DC A 6 -6.049 -7.924 -3.373 1.00 0.27 H new ATOM 0 H5 DC A 6 -5.137 -7.442 -6.898 1.00 0.23 H new ATOM 0 H6 DC A 6 -2.875 -7.886 -7.695 1.00 0.22 H new ATOM 157 P DT A 7 2.661 -10.374 -9.169 1.00 0.71 P ATOM 158 OP1 DT A 7 3.870 -9.614 -8.790 1.00 0.93 O ATOM 159 OP2 DT A 7 2.019 -10.141 -10.485 1.00 0.96 O ATOM 160 O5' DT A 7 2.991 -11.948 -9.037 1.00 0.56 O ATOM 161 C5' DT A 7 2.045 -12.952 -9.429 1.00 0.53 C ATOM 162 C4' DT A 7 1.377 -13.615 -8.230 1.00 0.40 C ATOM 163 O4' DT A 7 0.600 -12.723 -7.435 1.00 0.34 O ATOM 164 C3' DT A 7 0.477 -14.716 -8.647 1.00 0.55 C ATOM 165 O3' DT A 7 1.192 -15.926 -8.828 1.00 0.63 O ATOM 166 C2' DT A 7 -0.543 -14.804 -7.554 1.00 0.53 C ATOM 167 C1' DT A 7 -0.389 -13.516 -6.759 1.00 0.36 C ATOM 168 N1 DT A 7 -1.668 -12.796 -6.664 1.00 0.40 N ATOM 169 C2 DT A 7 -2.190 -12.513 -5.418 1.00 0.42 C ATOM 170 O2 DT A 7 -1.645 -12.831 -4.382 1.00 0.44 O ATOM 171 N3 DT A 7 -3.384 -11.836 -5.417 1.00 0.47 N ATOM 172 C4 DT A 7 -4.097 -11.416 -6.515 1.00 0.51 C ATOM 173 O4 DT A 7 -5.146 -10.824 -6.363 1.00 0.56 O ATOM 174 C5 DT A 7 -3.478 -11.751 -7.774 1.00 0.52 C ATOM 175 C7 DT A 7 -4.150 -11.334 -9.079 1.00 0.64 C ATOM 176 C6 DT A 7 -2.308 -12.418 -7.806 1.00 0.45 C ATOM 0 H5' DT A 7 2.550 -13.711 -10.027 1.00 0.53 H new ATOM 0 H5'' DT A 7 1.282 -12.502 -10.064 1.00 0.53 H new ATOM 0 H4' DT A 7 2.211 -13.986 -7.634 1.00 0.40 H new ATOM 0 H3' DT A 7 0.006 -14.531 -9.612 1.00 0.55 H new ATOM 0 H2' DT A 7 -1.550 -14.897 -7.962 1.00 0.53 H new ATOM 0 H2'' DT A 7 -0.372 -15.678 -6.925 1.00 0.53 H new ATOM 0 HO3' DT A 7 0.572 -16.634 -9.101 1.00 0.63 H new ATOM 0 H1' DT A 7 -0.078 -13.731 -5.737 1.00 0.36 H new ATOM 0 H3 DT A 7 -3.785 -11.622 -4.504 1.00 0.47 H new ATOM 0 H71 DT A 7 -3.390 -11.166 -9.842 1.00 0.64 H new ATOM 0 H72 DT A 7 -4.827 -12.123 -9.408 1.00 0.64 H new ATOM 0 H73 DT A 7 -4.714 -10.415 -8.920 1.00 0.64 H new ATOM 0 H6 DT A 7 -1.866 -12.659 -8.761 1.00 0.45 H new TER 190 DT A 7 ATOM 191 O5' DA B 2 -8.394 -13.075 5.612 1.00 0.82 O ATOM 192 C5' DA B 2 -8.296 -13.124 4.183 1.00 0.74 C ATOM 193 C4' DA B 2 -6.854 -12.941 3.731 1.00 0.58 C ATOM 194 O4' DA B 2 -6.728 -13.018 2.293 1.00 0.57 O ATOM 195 C3' DA B 2 -6.334 -11.574 4.162 1.00 0.53 C ATOM 196 O3' DA B 2 -5.031 -11.675 4.738 1.00 0.50 O ATOM 197 C2' DA B 2 -6.271 -10.793 2.887 1.00 0.51 C ATOM 198 C1' DA B 2 -6.024 -11.853 1.832 1.00 0.50 C ATOM 199 N9 DA B 2 -6.503 -11.417 0.513 1.00 0.50 N ATOM 200 C8 DA B 2 -7.690 -10.870 0.146 1.00 0.55 C ATOM 201 N7 DA B 2 -7.846 -10.566 -1.102 1.00 0.56 N ATOM 202 C5 DA B 2 -6.617 -10.958 -1.633 1.00 0.51 C ATOM 203 C6 DA B 2 -6.087 -10.923 -2.924 1.00 0.51 C ATOM 204 N6 DA B 2 -6.741 -10.453 -3.979 1.00 0.56 N ATOM 205 N1 DA B 2 -4.847 -11.390 -3.090 1.00 0.48 N ATOM 206 C2 DA B 2 -4.152 -11.867 -2.066 1.00 0.47 C ATOM 207 N3 DA B 2 -4.545 -11.951 -0.808 1.00 0.49 N ATOM 208 C4 DA B 2 -5.799 -11.475 -0.659 1.00 0.49 C ATOM 0 H5' DA B 2 -8.920 -12.345 3.745 1.00 0.74 H new ATOM 0 H5'' DA B 2 -8.676 -14.079 3.821 1.00 0.74 H new ATOM 0 H4' DA B 2 -6.278 -13.743 4.192 1.00 0.58 H new ATOM 0 H3' DA B 2 -6.969 -11.113 4.919 1.00 0.53 H new ATOM 0 H2' DA B 2 -7.199 -10.252 2.702 1.00 0.51 H new ATOM 0 H2'' DA B 2 -5.470 -10.054 2.908 1.00 0.51 H new ATOM 0 HO5' DA B 2 -7.528 -12.816 5.991 1.00 0.82 H new ATOM 0 H1' DA B 2 -4.961 -12.054 1.703 1.00 0.50 H new ATOM 0 H8 DA B 2 -8.474 -10.695 0.868 1.00 0.55 H new ATOM 0 H61 DA B 2 -6.297 -10.455 -4.897 1.00 0.56 H new ATOM 0 H62 DA B 2 -7.688 -10.089 -3.872 1.00 0.56 H new ATOM 0 H2 DA B 2 -3.157 -12.226 -2.285 1.00 0.47 H new ATOM 221 P DG B 3 -4.812 -12.235 6.227 1.00 0.59 P ATOM 222 OP1 DG B 3 -4.370 -13.642 6.129 1.00 0.82 O ATOM 223 OP2 DG B 3 -6.013 -11.895 7.027 1.00 0.63 O ATOM 224 O5' DG B 3 -3.575 -11.340 6.731 1.00 0.49 O ATOM 225 C5' DG B 3 -3.713 -9.925 6.914 1.00 0.36 C ATOM 226 C4' DG B 3 -2.832 -9.137 5.946 1.00 0.22 C ATOM 227 O4' DG B 3 -3.263 -9.314 4.575 1.00 0.18 O ATOM 228 C3' DG B 3 -2.886 -7.631 6.234 1.00 0.28 C ATOM 229 O3' DG B 3 -1.574 -7.064 6.250 1.00 0.30 O ATOM 230 C2' DG B 3 -3.644 -7.080 5.072 1.00 0.31 C ATOM 231 C1' DG B 3 -3.243 -8.023 3.961 1.00 0.19 C ATOM 232 N9 DG B 3 -4.123 -7.930 2.784 1.00 0.20 N ATOM 233 C8 DG B 3 -5.450 -7.627 2.686 1.00 0.21 C ATOM 234 N7 DG B 3 -5.967 -7.613 1.504 1.00 0.24 N ATOM 235 C5 DG B 3 -4.865 -7.941 0.713 1.00 0.23 C ATOM 236 C6 DG B 3 -4.780 -8.087 -0.689 1.00 0.26 C ATOM 237 O6 DG B 3 -5.656 -7.963 -1.512 1.00 0.30 O ATOM 238 N1 DG B 3 -3.503 -8.421 -1.094 1.00 0.27 N ATOM 239 C2 DG B 3 -2.423 -8.600 -0.263 1.00 0.26 C ATOM 240 N2 DG B 3 -1.282 -8.930 -0.856 1.00 0.27 N ATOM 241 N3 DG B 3 -2.484 -8.468 1.065 1.00 0.25 N ATOM 242 C4 DG B 3 -3.736 -8.138 1.483 1.00 0.23 C ATOM 0 H5' DG B 3 -3.450 -9.664 7.939 1.00 0.36 H new ATOM 0 H5'' DG B 3 -4.755 -9.640 6.770 1.00 0.36 H new ATOM 0 H4' DG B 3 -1.821 -9.519 6.086 1.00 0.22 H new ATOM 0 H3' DG B 3 -3.337 -7.412 7.202 1.00 0.28 H new ATOM 0 H2' DG B 3 -4.720 -7.088 5.246 1.00 0.31 H new ATOM 0 H2'' DG B 3 -3.364 -6.049 4.854 1.00 0.31 H new ATOM 0 H1' DG B 3 -2.262 -7.781 3.552 1.00 0.19 H new ATOM 0 H8 DG B 3 -6.043 -7.408 3.562 1.00 0.21 H new ATOM 0 H1 DG B 3 -3.348 -8.545 -2.094 1.00 0.27 H new ATOM 0 H21 DG B 3 -0.441 -9.078 -0.298 1.00 0.27 H new ATOM 0 H22 DG B 3 -1.246 -9.036 -1.870 1.00 0.27 H new ATOM 254 P DC B 4 -0.661 -7.102 7.572 1.00 0.33 P ATOM 255 OP1 DC B 4 0.183 -8.316 7.526 1.00 0.44 O ATOM 256 OP2 DC B 4 -1.529 -6.847 8.746 1.00 0.38 O ATOM 257 O5' DC B 4 0.278 -5.817 7.338 1.00 0.32 O ATOM 258 C5' DC B 4 -0.197 -4.511 7.682 1.00 0.30 C ATOM 259 C4' DC B 4 0.668 -3.401 7.141 1.00 0.24 C ATOM 260 O4' DC B 4 0.683 -3.309 5.717 1.00 0.27 O ATOM 261 C3' DC B 4 0.257 -2.132 7.736 1.00 0.22 C ATOM 262 O3' DC B 4 1.040 -1.889 8.906 1.00 0.20 O ATOM 263 C2' DC B 4 0.532 -1.121 6.650 1.00 0.24 C ATOM 264 C1' DC B 4 0.585 -1.929 5.359 1.00 0.27 C ATOM 265 N1 DC B 4 -0.602 -1.719 4.524 1.00 0.28 N ATOM 266 C2 DC B 4 -0.419 -1.590 3.164 1.00 0.31 C ATOM 267 O2 DC B 4 0.688 -1.661 2.675 1.00 0.38 O ATOM 268 N3 DC B 4 -1.506 -1.398 2.387 1.00 0.31 N ATOM 269 C4 DC B 4 -2.727 -1.335 2.911 1.00 0.26 C ATOM 270 N4 DC B 4 -3.748 -1.149 2.084 1.00 0.24 N ATOM 271 C5 DC B 4 -2.938 -1.469 4.321 1.00 0.26 C ATOM 272 C6 DC B 4 -1.837 -1.662 5.093 1.00 0.26 C ATOM 0 H5' DC B 4 -0.250 -4.425 8.767 1.00 0.30 H new ATOM 0 H5'' DC B 4 -1.212 -4.389 7.303 1.00 0.30 H new ATOM 0 H4' DC B 4 1.694 -3.640 7.422 1.00 0.24 H new ATOM 0 H3' DC B 4 -0.785 -2.102 8.053 1.00 0.22 H new ATOM 0 H2' DC B 4 -0.251 -0.364 6.609 1.00 0.24 H new ATOM 0 H2'' DC B 4 1.472 -0.598 6.827 1.00 0.24 H new ATOM 0 H1' DC B 4 1.445 -1.605 4.773 1.00 0.27 H new ATOM 0 H41 DC B 4 -4.698 -1.096 2.451 1.00 0.24 H new ATOM 0 H42 DC B 4 -3.582 -1.059 1.082 1.00 0.24 H new ATOM 0 H5 DC B 4 -3.927 -1.419 4.751 1.00 0.26 H new ATOM 0 H6 DC B 4 -1.942 -1.771 6.162 1.00 0.26 H new ATOM 284 P DG B 5 0.486 -0.986 10.112 1.00 0.27 P ATOM 285 OP1 DG B 5 1.437 -1.101 11.240 1.00 0.44 O ATOM 286 OP2 DG B 5 -0.946 -1.303 10.317 1.00 0.45 O ATOM 287 O5' DG B 5 0.585 0.493 9.493 1.00 0.36 O ATOM 288 C5' DG B 5 1.846 1.122 9.234 1.00 0.37 C ATOM 289 C4' DG B 5 1.654 2.350 8.353 1.00 0.31 C ATOM 290 O4' DG B 5 1.096 2.009 7.081 1.00 0.34 O ATOM 291 C3' DG B 5 0.689 3.319 9.003 1.00 0.30 C ATOM 292 O3' DG B 5 1.431 4.328 9.693 1.00 0.31 O ATOM 293 C2' DG B 5 -0.090 3.918 7.828 1.00 0.30 C ATOM 294 C1' DG B 5 0.410 3.167 6.596 1.00 0.30 C ATOM 295 N9 DG B 5 -0.660 2.753 5.667 1.00 0.29 N ATOM 296 C8 DG B 5 -1.923 2.300 5.907 1.00 0.30 C ATOM 297 N7 DG B 5 -2.632 1.947 4.880 1.00 0.29 N ATOM 298 C5 DG B 5 -1.746 2.192 3.828 1.00 0.26 C ATOM 299 C6 DG B 5 -1.913 2.006 2.430 1.00 0.24 C ATOM 300 O6 DG B 5 -2.881 1.599 1.816 1.00 0.25 O ATOM 301 N1 DG B 5 -0.778 2.365 1.733 1.00 0.24 N ATOM 302 C2 DG B 5 0.381 2.851 2.285 1.00 0.25 C ATOM 303 N2 DG B 5 1.358 3.141 1.438 1.00 0.28 N ATOM 304 N3 DG B 5 0.555 3.035 3.592 1.00 0.25 N ATOM 305 C4 DG B 5 -0.544 2.682 4.302 1.00 0.26 C ATOM 0 H5' DG B 5 2.518 0.417 8.745 1.00 0.37 H new ATOM 0 H5'' DG B 5 2.316 1.411 10.174 1.00 0.37 H new ATOM 0 H4' DG B 5 2.641 2.793 8.224 1.00 0.31 H new ATOM 0 H3' DG B 5 0.027 2.852 9.733 1.00 0.30 H new ATOM 0 H2' DG B 5 -1.164 3.788 7.960 1.00 0.30 H new ATOM 0 H2'' DG B 5 0.093 4.989 7.738 1.00 0.30 H new ATOM 0 H1' DG B 5 1.050 3.835 6.019 1.00 0.30 H new ATOM 0 H8 DG B 5 -2.317 2.238 6.911 1.00 0.30 H new ATOM 0 H1 DG B 5 -0.802 2.260 0.719 1.00 0.24 H new ATOM 0 H21 DG B 5 2.244 3.506 1.787 1.00 0.28 H new ATOM 0 H22 DG B 5 1.224 2.999 0.437 1.00 0.28 H new ATOM 317 P DC B 6 0.785 5.141 10.919 1.00 0.39 P ATOM 318 OP1 DC B 6 1.810 6.065 11.454 1.00 0.60 O ATOM 319 OP2 DC B 6 0.103 4.187 11.821 1.00 0.71 O ATOM 320 O5' DC B 6 -0.343 6.015 10.188 1.00 0.24 O ATOM 321 C5' DC B 6 -0.532 7.384 10.536 1.00 0.27 C ATOM 322 C4' DC B 6 -0.440 8.278 9.313 1.00 0.32 C ATOM 323 O4' DC B 6 -1.354 7.854 8.301 1.00 0.29 O ATOM 324 C3' DC B 6 -0.803 9.710 9.681 1.00 0.42 C ATOM 325 O3' DC B 6 0.334 10.567 9.556 1.00 0.53 O ATOM 326 C2' DC B 6 -1.852 10.111 8.652 1.00 0.31 C ATOM 327 C1' DC B 6 -1.789 9.023 7.612 1.00 0.28 C ATOM 328 N1 DC B 6 -3.095 8.770 6.992 1.00 0.26 N ATOM 329 C2 DC B 6 -3.247 8.986 5.631 1.00 0.25 C ATOM 330 O2 DC B 6 -2.335 9.411 4.951 1.00 0.27 O ATOM 331 N3 DC B 6 -4.448 8.705 5.074 1.00 0.25 N ATOM 332 C4 DC B 6 -5.457 8.232 5.811 1.00 0.26 C ATOM 333 N4 DC B 6 -6.607 7.954 5.213 1.00 0.27 N ATOM 334 C5 DC B 6 -5.309 8.010 7.214 1.00 0.28 C ATOM 335 C6 DC B 6 -4.116 8.294 7.760 1.00 0.27 C ATOM 0 H5' DC B 6 0.220 7.684 11.266 1.00 0.27 H new ATOM 0 H5'' DC B 6 -1.505 7.511 11.010 1.00 0.27 H new ATOM 0 H4' DC B 6 0.584 8.218 8.944 1.00 0.32 H new ATOM 0 H3' DC B 6 -1.156 9.790 10.709 1.00 0.42 H new ATOM 0 H2' DC B 6 -2.844 10.176 9.100 1.00 0.31 H new ATOM 0 H2'' DC B 6 -1.632 11.087 8.220 1.00 0.31 H new ATOM 0 H1' DC B 6 -1.116 9.314 6.805 1.00 0.28 H new ATOM 0 H41 DC B 6 -7.390 7.592 5.757 1.00 0.27 H new ATOM 0 H42 DC B 6 -6.709 8.102 4.209 1.00 0.27 H new ATOM 0 H5 DC B 6 -6.124 7.629 7.812 1.00 0.28 H new ATOM 0 H6 DC B 6 -3.963 8.144 8.819 1.00 0.27 H new ATOM 347 P DT B 7 1.374 10.763 10.763 1.00 0.79 P ATOM 348 OP1 DT B 7 2.588 9.976 10.455 1.00 1.01 O ATOM 349 OP2 DT B 7 0.649 10.548 12.037 1.00 1.01 O ATOM 350 O5' DT B 7 1.743 12.327 10.647 1.00 0.65 O ATOM 351 C5' DT B 7 0.779 13.345 10.945 1.00 0.55 C ATOM 352 C4' DT B 7 0.225 14.001 9.686 1.00 0.39 C ATOM 353 O4' DT B 7 -0.484 13.109 8.829 1.00 0.33 O ATOM 354 C3' DT B 7 -0.702 15.109 10.013 1.00 0.44 C ATOM 355 O3' DT B 7 0.009 16.309 10.257 1.00 0.51 O ATOM 356 C2' DT B 7 -1.612 15.201 8.829 1.00 0.44 C ATOM 357 C1' DT B 7 -1.394 13.909 8.057 1.00 0.30 C ATOM 358 N1 DT B 7 -2.667 13.204 7.849 1.00 0.35 N ATOM 359 C2 DT B 7 -3.082 12.935 6.561 1.00 0.41 C ATOM 360 O2 DT B 7 -2.445 13.245 5.577 1.00 0.45 O ATOM 361 N3 DT B 7 -4.282 12.276 6.457 1.00 0.47 N ATOM 362 C4 DT B 7 -5.092 11.866 7.488 1.00 0.52 C ATOM 363 O4 DT B 7 -6.133 11.293 7.250 1.00 0.60 O ATOM 364 C5 DT B 7 -4.579 12.187 8.796 1.00 0.50 C ATOM 365 C7 DT B 7 -5.367 11.777 10.035 1.00 0.62 C ATOM 366 C6 DT B 7 -3.407 12.834 8.930 1.00 0.43 C ATOM 0 H5' DT B 7 1.240 14.105 11.576 1.00 0.55 H new ATOM 0 H5'' DT B 7 -0.041 12.910 11.517 1.00 0.55 H new ATOM 0 H4' DT B 7 1.112 14.361 9.165 1.00 0.39 H new ATOM 0 H3' DT B 7 -1.268 14.934 10.928 1.00 0.44 H new ATOM 0 H2' DT B 7 -2.652 15.304 9.139 1.00 0.44 H new ATOM 0 H2'' DT B 7 -1.374 16.071 8.216 1.00 0.44 H new ATOM 0 HO3' DT B 7 -0.624 17.027 10.469 1.00 0.51 H new ATOM 0 H1' DT B 7 -0.983 14.113 7.069 1.00 0.30 H new ATOM 0 H3 DT B 7 -4.607 12.069 5.513 1.00 0.47 H new ATOM 0 H71 DT B 7 -4.679 11.595 10.860 1.00 0.62 H new ATOM 0 H72 DT B 7 -6.057 12.575 10.308 1.00 0.62 H new ATOM 0 H73 DT B 7 -5.929 10.867 9.824 1.00 0.62 H new ATOM 0 H6 DT B 7 -3.044 13.066 9.920 1.00 0.43 H new TER 380 DT B 7 ATOM 381 N THR C 1 0.405 7.598 -0.468 1.00 0.29 N ATOM 382 CA THR C 1 1.732 8.290 -0.564 1.00 0.30 C ATOM 383 C THR C 1 1.891 9.368 0.508 1.00 0.32 C ATOM 384 O THR C 1 0.924 9.794 1.117 1.00 0.34 O ATOM 385 CB THR C 1 1.817 8.997 -1.912 1.00 0.30 C ATOM 386 OG1 THR C 1 0.634 9.766 -2.085 1.00 0.34 O ATOM 387 CG2 THR C 1 1.895 7.998 -3.065 1.00 0.33 C ATOM 0 H3 THR C 1 0.406 6.758 -1.082 1.00 0.29 H new ATOM 0 HA THR C 1 2.507 7.534 -0.437 1.00 0.30 H new ATOM 0 HB THR C 1 2.714 9.616 -1.920 1.00 0.30 H new ATOM 0 HG21 THR C 1 1.954 8.537 -4.010 1.00 0.33 H new ATOM 0 HG22 THR C 1 2.781 7.374 -2.947 1.00 0.33 H new ATOM 0 HG23 THR C 1 1.005 7.368 -3.062 1.00 0.33 H new HETATM 394 N DVA C 2 3.109 9.808 0.709 1.00 0.38 N HETATM 395 CA DVA C 2 3.396 10.880 1.713 1.00 0.45 C HETATM 396 CB DVA C 2 4.642 11.680 1.260 1.00 0.63 C HETATM 397 CG1 DVA C 2 4.941 12.802 2.259 1.00 0.74 C HETATM 398 CG2 DVA C 2 5.876 10.766 1.157 1.00 0.80 C HETATM 399 C DVA C 2 3.582 10.307 3.141 1.00 0.47 C HETATM 400 O DVA C 2 4.561 9.639 3.431 1.00 0.62 O HETATM 0 HG23 DVA C 2 6.081 10.321 2.131 1.00 0.80 H new HETATM 0 HG22 DVA C 2 5.684 9.977 0.430 1.00 0.80 H new HETATM 0 HG21 DVA C 2 6.737 11.352 0.837 1.00 0.80 H new HETATM 0 HG13 DVA C 2 4.086 13.476 2.316 1.00 0.74 H new HETATM 0 HG12 DVA C 2 5.131 12.372 3.243 1.00 0.74 H new HETATM 0 HG11 DVA C 2 5.819 13.358 1.930 1.00 0.74 H new HETATM 0 HB DVA C 2 4.427 12.103 0.279 1.00 0.63 H new HETATM 0 HA DVA C 2 2.536 11.548 1.762 1.00 0.45 H new HETATM 0 H DVA C 2 3.705 9.706 -0.113 1.00 0.38 H new ATOM 410 N PRO C 3 2.645 10.598 4.018 1.00 0.38 N ATOM 411 CA PRO C 3 1.423 11.404 3.723 1.00 0.27 C ATOM 412 C PRO C 3 1.729 12.911 3.598 1.00 0.37 C ATOM 413 O PRO C 3 2.637 13.406 4.246 1.00 0.45 O ATOM 414 CB PRO C 3 0.527 11.145 4.933 1.00 0.32 C ATOM 415 CG PRO C 3 1.505 10.759 6.090 1.00 0.35 C ATOM 416 CD PRO C 3 2.736 10.148 5.423 1.00 0.45 C ATOM 0 HA PRO C 3 0.972 11.124 2.771 1.00 0.27 H new ATOM 0 HB2 PRO C 3 -0.056 12.030 5.188 1.00 0.32 H new ATOM 0 HB3 PRO C 3 -0.183 10.343 4.733 1.00 0.32 H new ATOM 0 HG2 PRO C 3 1.776 11.635 6.679 1.00 0.35 H new ATOM 0 HG3 PRO C 3 1.039 10.048 6.772 1.00 0.35 H new ATOM 0 HD2 PRO C 3 3.657 10.493 5.893 1.00 0.45 H new ATOM 0 HD3 PRO C 3 2.730 9.060 5.495 1.00 0.45 H new HETATM 424 N SAR C 4 0.988 13.652 2.783 1.00 0.43 N HETATM 425 CA SAR C 4 -0.140 13.068 1.970 1.00 0.43 C HETATM 426 C SAR C 4 0.287 12.784 0.512 1.00 0.37 C HETATM 427 O SAR C 4 1.424 13.011 0.148 1.00 0.37 O HETATM 428 CN SAR C 4 1.252 15.125 2.679 1.00 0.66 C HETATM 0 HN3 SAR C 4 1.490 15.380 1.646 1.00 0.66 H new HETATM 0 HN2 SAR C 4 0.366 15.677 2.994 1.00 0.66 H new HETATM 0 HN1 SAR C 4 2.092 15.390 3.321 1.00 0.66 H new HETATM 0 HA3 SAR C 4 -0.482 12.143 2.435 1.00 0.43 H new HETATM 0 HA2 SAR C 4 -0.984 13.757 1.973 1.00 0.43 H new HETATM 434 N MVA C 5 -0.633 12.299 -0.324 1.00 0.40 N HETATM 435 CN MVA C 5 -2.025 12.025 0.173 1.00 0.46 C HETATM 436 CA MVA C 5 -0.328 12.000 -1.785 1.00 0.38 C HETATM 437 CB MVA C 5 -0.121 13.278 -2.617 1.00 0.41 C HETATM 438 CG1 MVA C 5 -1.108 13.312 -3.757 1.00 0.92 C HETATM 439 CG2 MVA C 5 -0.426 14.540 -1.851 1.00 0.95 C HETATM 440 C MVA C 5 0.905 11.114 -1.984 1.00 0.34 C HETATM 441 O MVA C 5 2.023 11.600 -2.084 1.00 0.37 O HETATM 0 HG23 MVA C 5 -1.466 14.525 -1.524 1.00 0.95 H new HETATM 0 HG22 MVA C 5 0.227 14.604 -0.981 1.00 0.95 H new HETATM 0 HG21 MVA C 5 -0.260 15.405 -2.494 1.00 0.95 H new HETATM 0 HG13 MVA C 5 -0.959 12.440 -4.394 1.00 0.92 H new HETATM 0 HG12 MVA C 5 -2.123 13.302 -3.360 1.00 0.92 H new HETATM 0 HG11 MVA C 5 -0.957 14.219 -4.342 1.00 0.92 H new HETATM 0 HN3 MVA C 5 -2.738 12.623 -0.394 1.00 0.46 H new HETATM 0 HN2 MVA C 5 -2.255 10.967 0.045 1.00 0.46 H new HETATM 0 HN1 MVA C 5 -2.092 12.286 1.229 1.00 0.46 H new HETATM 0 HB MVA C 5 0.924 13.247 -2.926 1.00 0.41 H new HETATM 0 HA MVA C 5 -1.212 11.464 -2.131 1.00 0.38 H new HETATM 453 C1 PXZ C 6 -0.978 5.763 -0.411 1.00 0.30 C HETATM 454 C PXZ C 6 0.315 6.295 -0.483 1.00 0.31 C HETATM 455 O PXZ C 6 1.288 5.570 -0.571 1.00 0.34 O HETATM 456 C2 PXZ C 6 -1.612 5.369 -1.597 1.00 0.30 C HETATM 457 N2 PXZ C 6 -0.957 5.476 -2.770 1.00 0.32 N HETATM 458 C3 PXZ C 6 -2.919 4.855 -1.545 1.00 0.31 C HETATM 459 O3 PXZ C 6 -3.479 4.508 -2.573 1.00 0.34 O HETATM 460 C4 PXZ C 6 -3.585 4.748 -0.308 1.00 0.30 C HETATM 461 O5 PXZ C 6 -3.646 5.017 2.073 1.00 0.29 O HETATM 462 C6 PXZ C 6 -3.565 5.320 4.458 1.00 0.31 C HETATM 463 C7 PXZ C 6 -2.885 5.709 5.616 1.00 0.30 C HETATM 464 C8 PXZ C 6 -1.589 6.203 5.523 1.00 0.30 C HETATM 465 C9 PXZ C 6 -0.962 6.310 4.284 1.00 0.30 C HETATM 466 C' PXZ C 6 0.345 6.806 4.269 1.00 0.31 C HETATM 467 O' PXZ C 6 0.556 7.989 4.451 1.00 0.35 O HETATM 468 N10 PXZ C 6 -1.021 6.024 1.939 1.00 0.30 N HETATM 469 C11 PXZ C 6 -1.641 5.653 0.822 1.00 0.29 C HETATM 470 C12 PXZ C 6 -2.947 5.147 0.877 1.00 0.29 C HETATM 471 C13 PXZ C 6 -2.940 5.423 3.198 1.00 0.28 C HETATM 472 C14 PXZ C 6 -1.631 5.922 3.116 1.00 0.28 C HETATM 473 C15 PXZ C 6 -5.001 4.207 -0.240 1.00 0.30 C HETATM 474 C16 PXZ C 6 -4.976 4.787 4.578 1.00 0.35 C HETATM 0 HN22 PXZ C 6 -1.413 5.191 -3.637 1.00 0.32 H new HETATM 0 HN21 PXZ C 6 -0.005 5.842 -2.791 1.00 0.32 H new HETATM 0 H163 PXZ C 6 -4.976 3.896 5.206 1.00 0.35 H new HETATM 0 H162 PXZ C 6 -5.615 5.547 5.027 1.00 0.35 H new HETATM 0 H161 PXZ C 6 -5.354 4.533 3.588 1.00 0.35 H new HETATM 0 H153 PXZ C 6 -5.661 4.839 -0.835 1.00 0.30 H new HETATM 0 H152 PXZ C 6 -5.021 3.190 -0.633 1.00 0.30 H new HETATM 0 H151 PXZ C 6 -5.339 4.202 0.796 1.00 0.30 H new HETATM 0 H8 PXZ C 6 -1.060 6.509 6.426 1.00 0.30 H new HETATM 0 H7 PXZ C 6 -3.370 5.625 6.589 1.00 0.30 H new ATOM 485 N THR C 7 1.313 5.950 4.087 1.00 0.31 N ATOM 486 CA THR C 7 2.745 6.407 4.095 1.00 0.32 C ATOM 487 C THR C 7 3.582 5.768 2.975 1.00 0.31 C ATOM 488 O THR C 7 3.286 4.685 2.499 1.00 0.33 O ATOM 489 CB THR C 7 3.380 5.979 5.419 1.00 0.33 C ATOM 490 OG1 THR C 7 3.228 4.564 5.568 1.00 0.30 O ATOM 491 CG2 THR C 7 2.722 6.675 6.625 1.00 0.42 C ATOM 0 HA THR C 7 2.737 7.488 3.953 1.00 0.32 H new ATOM 0 HB THR C 7 4.432 6.264 5.395 1.00 0.33 H new ATOM 0 HG21 THR C 7 3.204 6.342 7.544 1.00 0.42 H new ATOM 0 HG22 THR C 7 2.834 7.755 6.527 1.00 0.42 H new ATOM 0 HG23 THR C 7 1.662 6.421 6.658 1.00 0.42 H new HETATM 498 N DVA C 8 4.643 6.431 2.572 1.00 0.30 N HETATM 499 CA DVA C 8 5.540 5.877 1.502 1.00 0.30 C HETATM 500 CB DVA C 8 6.969 6.402 1.742 1.00 0.33 C HETATM 501 CG1 DVA C 8 7.562 5.782 3.009 1.00 0.38 C HETATM 502 CG2 DVA C 8 7.894 6.065 0.563 1.00 0.35 C HETATM 503 C DVA C 8 5.061 6.257 0.085 1.00 0.32 C HETATM 504 O DVA C 8 5.074 7.425 -0.274 1.00 0.39 O HETATM 0 HG23 DVA C 8 7.940 4.984 0.434 1.00 0.35 H new HETATM 0 HG22 DVA C 8 7.505 6.523 -0.347 1.00 0.35 H new HETATM 0 HG21 DVA C 8 8.894 6.449 0.764 1.00 0.35 H new HETATM 0 HG13 DVA C 8 6.941 6.042 3.866 1.00 0.38 H new HETATM 0 HG12 DVA C 8 7.597 4.698 2.902 1.00 0.38 H new HETATM 0 HG11 DVA C 8 8.571 6.164 3.163 1.00 0.38 H new HETATM 0 HB DVA C 8 6.899 7.484 1.849 1.00 0.33 H new HETATM 0 HA DVA C 8 5.518 4.789 1.559 1.00 0.30 H new HETATM 0 H DVA C 8 5.026 7.045 3.291 1.00 0.30 H new ATOM 514 N PRO C 9 4.670 5.263 -0.698 1.00 0.27 N ATOM 515 CA PRO C 9 4.632 3.825 -0.309 1.00 0.27 C ATOM 516 C PRO C 9 6.041 3.236 -0.063 1.00 0.29 C ATOM 517 O PRO C 9 6.974 3.611 -0.756 1.00 0.34 O ATOM 518 CB PRO C 9 3.950 3.135 -1.493 1.00 0.30 C ATOM 519 CG PRO C 9 4.243 4.096 -2.726 1.00 0.31 C ATOM 520 CD PRO C 9 4.224 5.495 -2.076 1.00 0.33 C ATOM 0 HA PRO C 9 4.104 3.681 0.633 1.00 0.27 H new ATOM 0 HB2 PRO C 9 4.356 2.137 -1.660 1.00 0.30 H new ATOM 0 HB3 PRO C 9 2.879 3.019 -1.324 1.00 0.30 H new ATOM 0 HG2 PRO C 9 5.205 3.878 -3.190 1.00 0.31 H new ATOM 0 HG3 PRO C 9 3.485 4.000 -3.503 1.00 0.31 H new ATOM 0 HD2 PRO C 9 4.888 6.185 -2.598 1.00 0.33 H new ATOM 0 HD3 PRO C 9 3.226 5.932 -2.102 1.00 0.33 H new HETATM 528 N SAR C 10 6.231 2.329 0.900 1.00 0.32 N HETATM 529 CA SAR C 10 5.139 1.807 1.805 1.00 0.33 C HETATM 530 C SAR C 10 5.261 2.365 3.238 1.00 0.35 C HETATM 531 O SAR C 10 6.120 3.171 3.521 1.00 0.47 O HETATM 532 CN SAR C 10 7.643 1.935 1.206 1.00 0.41 C HETATM 0 HN3 SAR C 10 7.910 2.284 2.203 1.00 0.41 H new HETATM 0 HN2 SAR C 10 7.735 0.850 1.165 1.00 0.41 H new HETATM 0 HN1 SAR C 10 8.313 2.384 0.473 1.00 0.41 H new HETATM 0 HA3 SAR C 10 4.167 2.076 1.393 1.00 0.33 H new HETATM 0 HA2 SAR C 10 5.182 0.718 1.835 1.00 0.33 H new HETATM 538 N MVA C 11 4.402 1.922 4.147 1.00 0.33 N HETATM 539 CN MVA C 11 3.433 0.829 3.817 1.00 0.36 C HETATM 540 CA MVA C 11 4.446 2.395 5.580 1.00 0.36 C HETATM 541 CB MVA C 11 5.685 1.789 6.279 1.00 0.41 C HETATM 542 CG1 MVA C 11 5.692 2.134 7.770 1.00 0.58 C HETATM 543 CG2 MVA C 11 5.659 0.265 6.186 1.00 0.49 C HETATM 544 C MVA C 11 4.462 3.938 5.688 1.00 0.39 C HETATM 545 O MVA C 11 5.509 4.537 5.889 1.00 0.62 O HETATM 0 HG23 MVA C 11 4.759 -0.114 6.670 1.00 0.49 H new HETATM 0 HG22 MVA C 11 5.661 -0.036 5.138 1.00 0.49 H new HETATM 0 HG21 MVA C 11 6.538 -0.145 6.683 1.00 0.49 H new HETATM 0 HG13 MVA C 11 5.715 3.217 7.893 1.00 0.58 H new HETATM 0 HG12 MVA C 11 4.794 1.734 8.240 1.00 0.58 H new HETATM 0 HG11 MVA C 11 6.573 1.697 8.240 1.00 0.58 H new HETATM 0 HN3 MVA C 11 3.668 -0.056 4.408 1.00 0.36 H new HETATM 0 HN2 MVA C 11 2.420 1.160 4.045 1.00 0.36 H new HETATM 0 HN1 MVA C 11 3.505 0.587 2.757 1.00 0.36 H new HETATM 0 HB MVA C 11 6.563 2.200 5.781 1.00 0.41 H new HETATM 0 HA MVA C 11 3.537 2.055 6.076 1.00 0.36 H new TER 557 MVA C 11 ATOM 558 N THR D 1 0.497 -7.204 1.985 1.00 0.28 N ATOM 559 CA THR D 1 1.825 -7.857 2.216 1.00 0.29 C ATOM 560 C THR D 1 2.120 -8.928 1.167 1.00 0.30 C ATOM 561 O THR D 1 1.234 -9.372 0.456 1.00 0.30 O ATOM 562 CB THR D 1 1.791 -8.556 3.570 1.00 0.32 C ATOM 563 OG1 THR D 1 0.617 -9.356 3.628 1.00 0.32 O ATOM 564 CG2 THR D 1 1.728 -7.547 4.715 1.00 0.34 C ATOM 0 H3 THR D 1 0.426 -6.346 2.569 1.00 0.28 H new ATOM 0 HA THR D 1 2.591 -7.083 2.165 1.00 0.29 H new ATOM 0 HB THR D 1 2.697 -9.153 3.675 1.00 0.32 H new ATOM 0 HG21 THR D 1 1.705 -8.078 5.667 1.00 0.34 H new ATOM 0 HG22 THR D 1 2.606 -6.902 4.680 1.00 0.34 H new ATOM 0 HG23 THR D 1 0.828 -6.940 4.616 1.00 0.34 H new HETATM 571 N DVA D 2 3.363 -9.339 1.099 1.00 0.37 N HETATM 572 CA DVA D 2 3.779 -10.398 0.130 1.00 0.43 C HETATM 573 CB DVA D 2 4.996 -11.163 0.704 1.00 0.62 C HETATM 574 CG1 DVA D 2 5.408 -12.271 -0.268 1.00 0.73 C HETATM 575 CG2 DVA D 2 6.195 -10.223 0.922 1.00 0.81 C HETATM 576 C DVA D 2 4.088 -9.818 -1.274 1.00 0.46 C HETATM 577 O DVA D 2 5.073 -9.121 -1.465 1.00 0.61 O HETATM 0 HG23 DVA D 2 6.484 -9.775 -0.029 1.00 0.81 H new HETATM 0 HG22 DVA D 2 5.918 -9.436 1.624 1.00 0.81 H new HETATM 0 HG21 DVA D 2 7.033 -10.790 1.326 1.00 0.81 H new HETATM 0 HG13 DVA D 2 4.577 -12.962 -0.405 1.00 0.73 H new HETATM 0 HG12 DVA D 2 5.676 -11.831 -1.229 1.00 0.73 H new HETATM 0 HG11 DVA D 2 6.265 -12.810 0.136 1.00 0.73 H new HETATM 0 HB DVA D 2 4.705 -11.587 1.665 1.00 0.62 H new HETATM 0 HA DVA D 2 2.947 -11.090 -0.003 1.00 0.43 H new HETATM 0 H DVA D 2 3.871 -9.222 1.976 1.00 0.37 H new ATOM 587 N PRO D 3 3.252 -10.133 -2.241 1.00 0.37 N ATOM 588 CA PRO D 3 2.030 -10.975 -2.071 1.00 0.27 C ATOM 589 C PRO D 3 2.360 -12.474 -1.918 1.00 0.36 C ATOM 590 O PRO D 3 3.339 -12.945 -2.475 1.00 0.44 O ATOM 591 CB PRO D 3 1.256 -10.746 -3.367 1.00 0.34 C ATOM 592 CG PRO D 3 2.338 -10.336 -4.418 1.00 0.37 C ATOM 593 CD PRO D 3 3.468 -9.676 -3.629 1.00 0.46 C ATOM 0 HA PRO D 3 1.481 -10.705 -1.169 1.00 0.27 H new ATOM 0 HB2 PRO D 3 0.728 -11.648 -3.676 1.00 0.34 H new ATOM 0 HB3 PRO D 3 0.507 -9.964 -3.246 1.00 0.34 H new ATOM 0 HG2 PRO D 3 2.701 -11.207 -4.964 1.00 0.37 H new ATOM 0 HG3 PRO D 3 1.924 -9.648 -5.155 1.00 0.37 H new ATOM 0 HD2 PRO D 3 4.446 -9.981 -4.002 1.00 0.46 H new ATOM 0 HD3 PRO D 3 3.424 -8.589 -3.702 1.00 0.46 H new HETATM 601 N SAR D 4 1.561 -13.236 -1.180 1.00 0.44 N HETATM 602 CA SAR D 4 0.342 -12.685 -0.481 1.00 0.43 C HETATM 603 C SAR D 4 0.616 -12.390 1.014 1.00 0.33 C HETATM 604 O SAR D 4 1.717 -12.593 1.491 1.00 0.31 O HETATM 605 CN SAR D 4 1.883 -14.693 -1.030 1.00 0.71 C HETATM 0 HN3 SAR D 4 2.042 -14.924 0.023 1.00 0.71 H new HETATM 0 HN2 SAR D 4 1.054 -15.290 -1.411 1.00 0.71 H new HETATM 0 HN1 SAR D 4 2.787 -14.926 -1.593 1.00 0.71 H new HETATM 0 HA3 SAR D 4 0.021 -11.770 -0.979 1.00 0.43 H new HETATM 0 HA2 SAR D 4 -0.478 -13.398 -0.566 1.00 0.43 H new HETATM 611 N MVA D 5 -0.393 -11.927 1.752 1.00 0.35 N HETATM 612 CN MVA D 5 -1.735 -11.699 1.113 1.00 0.42 C HETATM 613 CA MVA D 5 -0.248 -11.619 3.235 1.00 0.32 C HETATM 614 CB MVA D 5 -0.090 -12.890 4.087 1.00 0.33 C HETATM 615 CG1 MVA D 5 -1.186 -12.955 5.121 1.00 0.97 C HETATM 616 CG2 MVA D 5 -0.280 -14.162 3.299 1.00 0.91 C HETATM 617 C MVA D 5 0.932 -10.698 3.558 1.00 0.30 C HETATM 618 O MVA D 5 2.047 -11.152 3.773 1.00 0.32 O HETATM 0 HG23 MVA D 5 -1.281 -14.177 2.869 1.00 0.91 H new HETATM 0 HG22 MVA D 5 0.459 -14.208 2.499 1.00 0.91 H new HETATM 0 HG21 MVA D 5 -0.155 -15.021 3.959 1.00 0.91 H new HETATM 0 HG13 MVA D 5 -1.128 -12.080 5.768 1.00 0.97 H new HETATM 0 HG12 MVA D 5 -2.155 -12.975 4.623 1.00 0.97 H new HETATM 0 HG11 MVA D 5 -1.068 -13.858 5.720 1.00 0.97 H new HETATM 0 HN3 MVA D 5 -2.483 -12.320 1.606 1.00 0.42 H new HETATM 0 HN2 MVA D 5 -2.012 -10.650 1.213 1.00 0.42 H new HETATM 0 HN1 MVA D 5 -1.684 -11.962 0.056 1.00 0.42 H new HETATM 0 HB MVA D 5 0.917 -12.827 4.499 1.00 0.33 H new HETATM 0 HA MVA D 5 -1.178 -11.108 3.486 1.00 0.32 H new HETATM 630 C1 PXZ D 6 -0.922 -5.412 1.779 1.00 0.29 C HETATM 631 C PXZ D 6 0.372 -5.904 1.983 1.00 0.30 C HETATM 632 O PXZ D 6 1.310 -5.151 2.163 1.00 0.34 O HETATM 633 C2 PXZ D 6 -1.683 -5.043 2.897 1.00 0.30 C HETATM 634 N2 PXZ D 6 -1.142 -5.135 4.129 1.00 0.33 N HETATM 635 C3 PXZ D 6 -2.995 -4.569 2.713 1.00 0.29 C HETATM 636 O3 PXZ D 6 -3.667 -4.244 3.678 1.00 0.30 O HETATM 637 C4 PXZ D 6 -3.535 -4.477 1.414 1.00 0.29 C HETATM 638 O5 PXZ D 6 -3.343 -4.740 -0.962 1.00 0.26 O HETATM 639 C6 PXZ D 6 -3.012 -5.037 -3.324 1.00 0.27 C HETATM 640 C7 PXZ D 6 -2.210 -5.407 -4.407 1.00 0.26 C HETATM 641 C8 PXZ D 6 -0.915 -5.861 -4.184 1.00 0.25 C HETATM 642 C9 PXZ D 6 -0.414 -5.951 -2.887 1.00 0.25 C HETATM 643 C' PXZ D 6 0.897 -6.408 -2.737 1.00 0.26 C HETATM 644 O' PXZ D 6 1.156 -7.586 -2.890 1.00 0.32 O HETATM 645 N10 PXZ D 6 -0.717 -5.668 -0.561 1.00 0.27 N HETATM 646 C11 PXZ D 6 -1.459 -5.317 0.486 1.00 0.27 C HETATM 647 C12 PXZ D 6 -2.767 -4.852 0.300 1.00 0.27 C HETATM 648 C13 PXZ D 6 -2.515 -5.122 -2.008 1.00 0.26 C HETATM 649 C14 PXZ D 6 -1.208 -5.583 -1.793 1.00 0.27 C HETATM 650 C15 PXZ D 6 -4.952 -3.977 1.200 1.00 0.29 C HETATM 651 C16 PXZ D 6 -4.420 -4.544 -3.578 1.00 0.29 C HETATM 0 HN22 PXZ D 6 -1.689 -4.868 4.947 1.00 0.33 H new HETATM 0 HN21 PXZ D 6 -0.186 -5.471 4.242 1.00 0.33 H new HETATM 0 H163 PXZ D 6 -4.386 -3.653 -4.205 1.00 0.29 H new HETATM 0 H162 PXZ D 6 -4.992 -5.322 -4.084 1.00 0.29 H new HETATM 0 H161 PXZ D 6 -4.897 -4.302 -2.629 1.00 0.29 H new HETATM 0 H153 PXZ D 6 -5.651 -4.629 1.723 1.00 0.29 H new HETATM 0 H152 PXZ D 6 -5.042 -2.963 1.588 1.00 0.29 H new HETATM 0 H151 PXZ D 6 -5.182 -3.979 0.134 1.00 0.29 H new HETATM 0 H8 PXZ D 6 -0.288 -6.148 -5.028 1.00 0.25 H new HETATM 0 H7 PXZ D 6 -2.598 -5.340 -5.423 1.00 0.26 H new ATOM 662 N THR D 7 1.817 -5.527 -2.462 1.00 0.28 N ATOM 663 CA THR D 7 3.251 -5.947 -2.322 1.00 0.30 C ATOM 664 C THR D 7 3.948 -5.286 -1.122 1.00 0.30 C ATOM 665 O THR D 7 3.566 -4.218 -0.674 1.00 0.32 O ATOM 666 CB THR D 7 4.007 -5.509 -3.576 1.00 0.32 C ATOM 667 OG1 THR D 7 3.829 -4.100 -3.754 1.00 0.27 O ATOM 668 CG2 THR D 7 3.499 -6.231 -4.837 1.00 0.40 C ATOM 0 HA THR D 7 3.259 -7.027 -2.178 1.00 0.30 H new ATOM 0 HB THR D 7 5.058 -5.762 -3.440 1.00 0.32 H new ATOM 0 HG21 THR D 7 4.064 -5.889 -5.704 1.00 0.40 H new ATOM 0 HG22 THR D 7 3.631 -7.306 -4.719 1.00 0.40 H new ATOM 0 HG23 THR D 7 2.442 -6.009 -4.982 1.00 0.40 H new HETATM 675 N DVA D 8 4.985 -5.912 -0.619 1.00 0.30 N HETATM 676 CA DVA D 8 5.750 -5.335 0.536 1.00 0.30 C HETATM 677 CB DVA D 8 7.210 -5.819 0.445 1.00 0.35 C HETATM 678 CG1 DVA D 8 7.913 -5.188 -0.760 1.00 0.40 C HETATM 679 CG2 DVA D 8 7.996 -5.451 1.710 1.00 0.37 C HETATM 680 C DVA D 8 5.139 -5.730 1.899 1.00 0.30 C HETATM 681 O DVA D 8 5.148 -6.898 2.261 1.00 0.35 O HETATM 0 HG23 DVA D 8 7.996 -4.368 1.836 1.00 0.37 H new HETATM 0 HG22 DVA D 8 7.529 -5.917 2.577 1.00 0.37 H new HETATM 0 HG21 DVA D 8 9.023 -5.805 1.617 1.00 0.37 H new HETATM 0 HG13 DVA D 8 7.391 -5.469 -1.674 1.00 0.40 H new HETATM 0 HG12 DVA D 8 7.907 -4.103 -0.658 1.00 0.40 H new HETATM 0 HG11 DVA D 8 8.943 -5.542 -0.807 1.00 0.40 H new HETATM 0 HB DVA D 8 7.183 -6.903 0.337 1.00 0.35 H new HETATM 0 HA DVA D 8 5.702 -4.248 0.475 1.00 0.30 H new HETATM 0 H DVA D 8 5.457 -6.514 -1.294 1.00 0.30 H new ATOM 691 N PRO D 9 4.639 -4.749 2.636 1.00 0.27 N ATOM 692 CA PRO D 9 4.599 -3.314 2.242 1.00 0.27 C ATOM 693 C PRO D 9 6.009 -2.684 2.139 1.00 0.30 C ATOM 694 O PRO D 9 6.874 -3.029 2.930 1.00 0.36 O ATOM 695 CB PRO D 9 3.778 -2.648 3.349 1.00 0.28 C ATOM 696 CG PRO D 9 3.972 -3.598 4.607 1.00 0.26 C ATOM 697 CD PRO D 9 4.058 -4.995 3.961 1.00 0.30 C ATOM 0 HA PRO D 9 4.167 -3.183 1.250 1.00 0.27 H new ATOM 0 HB2 PRO D 9 4.133 -1.638 3.555 1.00 0.28 H new ATOM 0 HB3 PRO D 9 2.727 -2.566 3.071 1.00 0.28 H new ATOM 0 HG2 PRO D 9 4.876 -3.353 5.165 1.00 0.26 H new ATOM 0 HG3 PRO D 9 3.137 -3.524 5.304 1.00 0.26 H new ATOM 0 HD2 PRO D 9 4.682 -5.667 4.550 1.00 0.30 H new ATOM 0 HD3 PRO D 9 3.074 -5.458 3.884 1.00 0.30 H new HETATM 705 N SAR D 10 6.274 -1.777 1.196 1.00 0.33 N HETATM 706 CA SAR D 10 5.270 -1.290 0.177 1.00 0.32 C HETATM 707 C SAR D 10 5.557 -1.843 -1.233 1.00 0.33 C HETATM 708 O SAR D 10 6.466 -2.621 -1.426 1.00 0.47 O HETATM 709 CN SAR D 10 7.699 -1.338 1.037 1.00 0.39 C HETATM 0 HN3 SAR D 10 8.080 -1.680 0.075 1.00 0.39 H new HETATM 0 HN2 SAR D 10 7.752 -0.250 1.082 1.00 0.39 H new HETATM 0 HN1 SAR D 10 8.303 -1.764 1.839 1.00 0.39 H new HETATM 0 HA3 SAR D 10 4.268 -1.588 0.485 1.00 0.32 H new HETATM 0 HA2 SAR D 10 5.284 -0.200 0.148 1.00 0.32 H new HETATM 715 N MVA D 11 4.779 -1.427 -2.224 1.00 0.28 N HETATM 716 CN MVA D 11 3.752 -0.361 -2.002 1.00 0.32 C HETATM 717 CA MVA D 11 4.981 -1.899 -3.644 1.00 0.31 C HETATM 718 CB MVA D 11 6.266 -1.260 -4.214 1.00 0.38 C HETATM 719 CG1 MVA D 11 6.442 -1.609 -5.694 1.00 0.58 C HETATM 720 CG2 MVA D 11 6.185 0.263 -4.128 1.00 0.52 C HETATM 721 C MVA D 11 5.050 -3.439 -3.745 1.00 0.35 C HETATM 722 O MVA D 11 6.131 -4.009 -3.831 1.00 0.58 O HETATM 0 HG23 MVA D 11 5.328 0.615 -4.703 1.00 0.52 H new HETATM 0 HG22 MVA D 11 6.071 0.563 -3.086 1.00 0.52 H new HETATM 0 HG21 MVA D 11 7.098 0.699 -4.533 1.00 0.52 H new HETATM 0 HG13 MVA D 11 6.510 -2.691 -5.807 1.00 0.58 H new HETATM 0 HG12 MVA D 11 5.587 -1.238 -6.259 1.00 0.58 H new HETATM 0 HG11 MVA D 11 7.354 -1.147 -6.071 1.00 0.58 H new HETATM 0 HN3 MVA D 11 4.022 0.529 -2.570 1.00 0.32 H new HETATM 0 HN2 MVA D 11 2.777 -0.720 -2.332 1.00 0.32 H new HETATM 0 HN1 MVA D 11 3.707 -0.114 -0.941 1.00 0.32 H new HETATM 0 HB MVA D 11 7.100 -1.645 -3.628 1.00 0.38 H new HETATM 0 HA MVA D 11 4.118 -1.585 -4.231 1.00 0.31 H new TER 734 MVA D 11