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 11:sc= 0.614 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 11:sc= 0.659 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+ -166:sc= -0.0342 (180deg=-0.282) USER MOD Single : D 1 THR N :NH3+ -166:sc=-0.00679 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 2 -8.424 13.422 -4.839 1.00 0.39 O ATOM 2 C5' DA A 2 -8.402 13.470 -3.405 1.00 0.35 C ATOM 3 C4' DA A 2 -6.973 13.519 -2.867 1.00 0.28 C ATOM 4 O4' DA A 2 -6.944 13.588 -1.422 1.00 0.30 O ATOM 5 C3' DA A 2 -6.198 12.272 -3.275 1.00 0.25 C ATOM 6 O3' DA A 2 -4.923 12.624 -3.821 1.00 0.25 O ATOM 7 C2' DA A 2 -6.029 11.500 -2.000 1.00 0.25 C ATOM 8 C1' DA A 2 -6.058 12.567 -0.925 1.00 0.24 C ATOM 9 N9 DA A 2 -6.543 12.022 0.351 1.00 0.23 N ATOM 10 C8 DA A 2 -7.666 11.313 0.625 1.00 0.31 C ATOM 11 N7 DA A 2 -7.868 10.971 1.857 1.00 0.29 N ATOM 12 C5 DA A 2 -6.744 11.515 2.480 1.00 0.24 C ATOM 13 C6 DA A 2 -6.306 11.531 3.806 1.00 0.28 C ATOM 14 N6 DA A 2 -6.979 10.991 4.816 1.00 0.30 N ATOM 15 N1 DA A 2 -5.152 12.155 4.062 1.00 0.38 N ATOM 16 C2 DA A 2 -4.460 12.735 3.088 1.00 0.41 C ATOM 17 N3 DA A 2 -4.774 12.786 1.807 1.00 0.33 N ATOM 18 C4 DA A 2 -5.937 12.151 1.568 1.00 0.24 C ATOM 0 H5' DA A 2 -8.913 12.595 -3.003 1.00 0.35 H new ATOM 0 H5'' DA A 2 -8.951 14.346 -3.061 1.00 0.35 H new ATOM 0 H4' DA A 2 -6.519 14.415 -3.290 1.00 0.28 H new ATOM 0 H3' DA A 2 -6.715 11.698 -4.044 1.00 0.25 H new ATOM 0 H2' DA A 2 -6.829 10.773 -1.864 1.00 0.25 H new ATOM 0 H2'' DA A 2 -5.090 10.946 -1.989 1.00 0.25 H new ATOM 0 HO5' DA A 2 -7.519 13.254 -5.175 1.00 0.39 H new ATOM 0 H1' DA A 2 -5.062 12.961 -0.724 1.00 0.24 H new ATOM 0 H8 DA A 2 -8.364 11.044 -0.154 1.00 0.31 H new ATOM 0 H61 DA A 2 -6.602 11.038 5.763 1.00 0.30 H new ATOM 0 H62 DA A 2 -7.873 10.530 4.645 1.00 0.30 H new ATOM 0 H2 DA A 2 -3.538 13.218 3.376 1.00 0.41 H new ATOM 31 P DG A 3 -4.674 12.605 -5.408 1.00 0.24 P ATOM 32 OP1 DG A 3 -3.731 13.699 -5.733 1.00 0.31 O ATOM 33 OP2 DG A 3 -5.999 12.544 -6.066 1.00 0.29 O ATOM 34 O5' DG A 3 -3.932 11.192 -5.628 1.00 0.23 O ATOM 35 C5' DG A 3 -2.529 11.048 -5.372 1.00 0.23 C ATOM 36 C4' DG A 3 -2.223 9.828 -4.508 1.00 0.23 C ATOM 37 O4' DG A 3 -2.813 9.921 -3.186 1.00 0.19 O ATOM 38 C3' DG A 3 -2.757 8.547 -5.150 1.00 0.28 C ATOM 39 O3' DG A 3 -1.692 7.633 -5.435 1.00 0.36 O ATOM 40 C2' DG A 3 -3.662 7.968 -4.091 1.00 0.28 C ATOM 41 C1' DG A 3 -3.146 8.583 -2.803 1.00 0.22 C ATOM 42 N9 DG A 3 -4.131 8.502 -1.697 1.00 0.22 N ATOM 43 C8 DG A 3 -5.476 8.250 -1.703 1.00 0.26 C ATOM 44 N7 DG A 3 -6.084 8.221 -0.567 1.00 0.28 N ATOM 45 C5 DG A 3 -5.040 8.479 0.313 1.00 0.24 C ATOM 46 C6 DG A 3 -5.065 8.577 1.720 1.00 0.24 C ATOM 47 O6 DG A 3 -6.011 8.461 2.469 1.00 0.28 O ATOM 48 N1 DG A 3 -3.813 8.846 2.228 1.00 0.22 N ATOM 49 C2 DG A 3 -2.665 9.006 1.488 1.00 0.20 C ATOM 50 N2 DG A 3 -1.562 9.274 2.167 1.00 0.21 N ATOM 51 N3 DG A 3 -2.624 8.917 0.160 1.00 0.20 N ATOM 52 C4 DG A 3 -3.846 8.652 -0.362 1.00 0.21 C ATOM 0 H5' DG A 3 -2.158 11.945 -4.876 1.00 0.23 H new ATOM 0 H5'' DG A 3 -1.995 10.964 -6.319 1.00 0.23 H new ATOM 0 H4' DG A 3 -1.137 9.799 -4.423 1.00 0.23 H new ATOM 0 H3' DG A 3 -3.263 8.736 -6.097 1.00 0.28 H new ATOM 0 H2' DG A 3 -4.705 8.228 -4.269 1.00 0.28 H new ATOM 0 H2'' DG A 3 -3.605 6.880 -4.066 1.00 0.28 H new ATOM 0 H1' DG A 3 -2.287 8.054 -2.390 1.00 0.22 H new ATOM 0 H8 DG A 3 -6.009 8.081 -2.627 1.00 0.26 H new ATOM 0 H1 DG A 3 -3.730 8.934 3.241 1.00 0.22 H new ATOM 0 H21 DG A 3 -0.678 9.403 1.674 1.00 0.21 H new ATOM 0 H22 DG A 3 -1.595 9.351 3.184 1.00 0.21 H new ATOM 64 P DC A 4 -1.930 6.337 -6.365 1.00 0.48 P ATOM 65 OP1 DC A 4 -1.454 6.663 -7.729 1.00 0.60 O ATOM 66 OP2 DC A 4 -3.312 5.847 -6.165 1.00 0.62 O ATOM 67 O5' DC A 4 -0.927 5.263 -5.709 1.00 0.42 O ATOM 68 C5' DC A 4 0.479 5.317 -5.973 1.00 0.34 C ATOM 69 C4' DC A 4 1.199 4.078 -5.463 1.00 0.27 C ATOM 70 O4' DC A 4 1.067 3.865 -4.055 1.00 0.26 O ATOM 71 C3' DC A 4 0.778 2.900 -6.207 1.00 0.28 C ATOM 72 O3' DC A 4 1.654 2.703 -7.316 1.00 0.33 O ATOM 73 C2' DC A 4 0.900 1.779 -5.191 1.00 0.27 C ATOM 74 C1' DC A 4 0.863 2.467 -3.829 1.00 0.26 C ATOM 75 N1 DC A 4 -0.414 2.246 -3.128 1.00 0.25 N ATOM 76 C2 DC A 4 -0.374 2.009 -1.769 1.00 0.27 C ATOM 77 O2 DC A 4 0.677 2.014 -1.165 1.00 0.31 O ATOM 78 N3 DC A 4 -1.538 1.791 -1.123 1.00 0.27 N ATOM 79 C4 DC A 4 -2.704 1.801 -1.762 1.00 0.27 C ATOM 80 N4 DC A 4 -3.801 1.570 -1.047 1.00 0.27 N ATOM 81 C5 DC A 4 -2.770 2.047 -3.173 1.00 0.28 C ATOM 82 C6 DC A 4 -1.589 2.267 -3.817 1.00 0.27 C ATOM 0 H5' DC A 4 0.903 6.203 -5.502 1.00 0.34 H new ATOM 0 H5'' DC A 4 0.644 5.417 -7.046 1.00 0.34 H new ATOM 0 H4' DC A 4 2.261 4.256 -5.634 1.00 0.27 H new ATOM 0 H3' DC A 4 -0.228 2.969 -6.620 1.00 0.28 H new ATOM 0 H2' DC A 4 0.083 1.064 -5.293 1.00 0.27 H new ATOM 0 H2'' DC A 4 1.828 1.224 -5.327 1.00 0.27 H new ATOM 0 H1' DC A 4 1.641 2.049 -3.190 1.00 0.26 H new ATOM 0 H41 DC A 4 -4.715 1.569 -1.501 1.00 0.27 H new ATOM 0 H42 DC A 4 -3.729 1.394 -0.045 1.00 0.27 H new ATOM 0 H5 DC A 4 -3.712 2.057 -3.701 1.00 0.28 H new ATOM 0 H6 DC A 4 -1.585 2.459 -4.880 1.00 0.27 H new ATOM 94 P DG A 5 1.242 1.740 -8.532 1.00 0.33 P ATOM 95 OP1 DG A 5 2.306 1.819 -9.558 1.00 0.53 O ATOM 96 OP2 DG A 5 -0.166 2.016 -8.896 1.00 0.43 O ATOM 97 O5' DG A 5 1.297 0.293 -7.842 1.00 0.25 O ATOM 98 C5' DG A 5 2.538 -0.316 -7.481 1.00 0.26 C ATOM 99 C4' DG A 5 2.284 -1.576 -6.663 1.00 0.27 C ATOM 100 O4' DG A 5 1.597 -1.313 -5.436 1.00 0.26 O ATOM 101 C3' DG A 5 1.419 -2.538 -7.440 1.00 0.33 C ATOM 102 O3' DG A 5 2.292 -3.414 -8.164 1.00 0.52 O ATOM 103 C2' DG A 5 0.606 -3.268 -6.353 1.00 0.29 C ATOM 104 C1' DG A 5 0.936 -2.527 -5.053 1.00 0.27 C ATOM 105 N9 DG A 5 -0.242 -2.197 -4.223 1.00 0.24 N ATOM 106 C8 DG A 5 -1.496 -1.795 -4.571 1.00 0.24 C ATOM 107 N7 DG A 5 -2.315 -1.507 -3.610 1.00 0.26 N ATOM 108 C5 DG A 5 -1.523 -1.744 -2.483 1.00 0.26 C ATOM 109 C6 DG A 5 -1.834 -1.610 -1.105 1.00 0.28 C ATOM 110 O6 DG A 5 -2.874 -1.263 -0.580 1.00 0.32 O ATOM 111 N1 DG A 5 -0.756 -1.942 -0.311 1.00 0.28 N ATOM 112 C2 DG A 5 0.474 -2.356 -0.755 1.00 0.29 C ATOM 113 N2 DG A 5 1.368 -2.624 0.188 1.00 0.30 N ATOM 114 N3 DG A 5 0.785 -2.492 -2.045 1.00 0.28 N ATOM 115 C4 DG A 5 -0.259 -2.167 -2.851 1.00 0.26 C ATOM 0 H5' DG A 5 3.142 0.385 -6.905 1.00 0.26 H new ATOM 0 H5'' DG A 5 3.105 -0.564 -8.378 1.00 0.26 H new ATOM 0 H4' DG A 5 3.269 -1.991 -6.447 1.00 0.27 H new ATOM 0 H3' DG A 5 0.751 -2.081 -8.170 1.00 0.33 H new ATOM 0 H2' DG A 5 -0.462 -3.233 -6.568 1.00 0.29 H new ATOM 0 H2'' DG A 5 0.885 -4.320 -6.290 1.00 0.29 H new ATOM 0 H1' DG A 5 1.551 -3.181 -4.435 1.00 0.27 H new ATOM 0 H8 DG A 5 -1.795 -1.720 -5.606 1.00 0.24 H new ATOM 0 H1 DG A 5 -0.885 -1.873 0.698 1.00 0.28 H new ATOM 0 H21 DG A 5 2.304 -2.937 -0.071 1.00 0.30 H new ATOM 0 H22 DG A 5 1.119 -2.517 1.171 1.00 0.30 H new ATOM 127 P DC A 6 1.730 -4.412 -9.286 1.00 0.36 P ATOM 128 OP1 DC A 6 2.864 -4.970 -10.062 1.00 0.78 O ATOM 129 OP2 DC A 6 0.588 -3.768 -9.971 1.00 0.80 O ATOM 130 O5' DC A 6 1.148 -5.572 -8.369 1.00 0.38 O ATOM 131 C5' DC A 6 0.981 -6.886 -8.868 1.00 0.37 C ATOM 132 C4' DC A 6 0.874 -7.811 -7.684 1.00 0.27 C ATOM 133 O4' DC A 6 -0.202 -7.410 -6.837 1.00 0.25 O ATOM 134 C3' DC A 6 0.592 -9.232 -8.132 1.00 0.26 C ATOM 135 O3' DC A 6 1.736 -10.068 -7.937 1.00 0.27 O ATOM 136 C2' DC A 6 -0.528 -9.689 -7.201 1.00 0.25 C ATOM 137 C1' DC A 6 -0.663 -8.586 -6.185 1.00 0.21 C ATOM 138 N1 DC A 6 -2.051 -8.410 -5.750 1.00 0.22 N ATOM 139 C2 DC A 6 -2.358 -8.639 -4.423 1.00 0.21 C ATOM 140 O2 DC A 6 -1.511 -9.006 -3.637 1.00 0.24 O ATOM 141 N3 DC A 6 -3.631 -8.441 -4.023 1.00 0.23 N ATOM 142 C4 DC A 6 -4.566 -8.037 -4.881 1.00 0.27 C ATOM 143 N4 DC A 6 -5.795 -7.846 -4.430 1.00 0.34 N ATOM 144 C5 DC A 6 -4.259 -7.804 -6.255 1.00 0.29 C ATOM 145 C6 DC A 6 -2.991 -8.002 -6.644 1.00 0.27 C ATOM 0 H5' DC A 6 1.825 -7.167 -9.498 1.00 0.37 H new ATOM 0 H5'' DC A 6 0.086 -6.950 -9.487 1.00 0.37 H new ATOM 0 H4' DC A 6 1.824 -7.765 -7.151 1.00 0.27 H new ATOM 0 H3' DC A 6 0.336 -9.286 -9.190 1.00 0.26 H new ATOM 0 H2' DC A 6 -1.459 -9.839 -7.747 1.00 0.25 H new ATOM 0 H2'' DC A 6 -0.282 -10.638 -6.724 1.00 0.25 H new ATOM 0 H1' DC A 6 -0.090 -8.817 -5.287 1.00 0.21 H new ATOM 0 H41 DC A 6 -6.530 -7.537 -5.067 1.00 0.34 H new ATOM 0 H42 DC A 6 -6.008 -8.008 -3.446 1.00 0.34 H new ATOM 0 H5 DC A 6 -5.017 -7.481 -6.953 1.00 0.29 H new ATOM 0 H6 DC A 6 -2.714 -7.836 -7.675 1.00 0.27 H new ATOM 157 P DT A 7 2.993 -10.079 -8.943 1.00 0.30 P ATOM 158 OP1 DT A 7 4.023 -9.165 -8.399 1.00 0.40 O ATOM 159 OP2 DT A 7 2.502 -9.907 -10.330 1.00 0.36 O ATOM 160 O5' DT A 7 3.529 -11.590 -8.787 1.00 0.28 O ATOM 161 C5' DT A 7 2.735 -12.701 -9.222 1.00 0.28 C ATOM 162 C4' DT A 7 2.094 -13.433 -8.051 1.00 0.27 C ATOM 163 O4' DT A 7 1.227 -12.607 -7.277 1.00 0.24 O ATOM 164 C3' DT A 7 1.296 -14.602 -8.497 1.00 0.32 C ATOM 165 O3' DT A 7 2.104 -15.760 -8.644 1.00 0.39 O ATOM 166 C2' DT A 7 0.250 -14.762 -7.438 1.00 0.34 C ATOM 167 C1' DT A 7 0.277 -13.472 -6.639 1.00 0.28 C ATOM 168 N1 DT A 7 -1.058 -12.856 -6.591 1.00 0.23 N ATOM 169 C2 DT A 7 -1.648 -12.632 -5.364 1.00 0.27 C ATOM 170 O2 DT A 7 -1.131 -12.950 -4.314 1.00 0.37 O ATOM 171 N3 DT A 7 -2.885 -12.033 -5.398 1.00 0.23 N ATOM 172 C4 DT A 7 -3.579 -11.639 -6.521 1.00 0.18 C ATOM 173 O4 DT A 7 -4.660 -11.100 -6.401 1.00 0.20 O ATOM 174 C5 DT A 7 -2.889 -11.918 -7.763 1.00 0.20 C ATOM 175 C7 DT A 7 -3.542 -11.557 -9.097 1.00 0.26 C ATOM 176 C6 DT A 7 -1.675 -12.503 -7.754 1.00 0.20 C ATOM 0 H5' DT A 7 3.359 -13.394 -9.786 1.00 0.28 H new ATOM 0 H5'' DT A 7 1.957 -12.348 -9.899 1.00 0.28 H new ATOM 0 H4' DT A 7 2.938 -13.750 -7.438 1.00 0.27 H new ATOM 0 H3' DT A 7 0.852 -14.455 -9.481 1.00 0.32 H new ATOM 0 H2' DT A 7 -0.732 -14.929 -7.880 1.00 0.34 H new ATOM 0 H2'' DT A 7 0.464 -15.621 -6.802 1.00 0.34 H new ATOM 0 HO3' DT A 7 1.548 -16.512 -8.937 1.00 0.39 H new ATOM 0 H1' DT A 7 0.567 -13.661 -5.605 1.00 0.28 H new ATOM 0 H3 DT A 7 -3.335 -11.863 -4.499 1.00 0.23 H new ATOM 0 H71 DT A 7 -2.769 -11.326 -9.830 1.00 0.26 H new ATOM 0 H72 DT A 7 -4.137 -12.399 -9.450 1.00 0.26 H new ATOM 0 H73 DT A 7 -4.186 -10.688 -8.963 1.00 0.26 H new ATOM 0 H6 DT A 7 -1.178 -12.697 -8.693 1.00 0.20 H new TER 190 DT A 7 ATOM 191 O5' DA B 2 -8.554 -13.344 5.384 1.00 0.26 O ATOM 192 C5' DA B 2 -8.371 -13.373 3.961 1.00 0.19 C ATOM 193 C4' DA B 2 -6.890 -13.314 3.584 1.00 0.19 C ATOM 194 O4' DA B 2 -6.694 -13.360 2.151 1.00 0.22 O ATOM 195 C3' DA B 2 -6.247 -12.028 4.084 1.00 0.18 C ATOM 196 O3' DA B 2 -5.018 -12.308 4.753 1.00 0.24 O ATOM 197 C2' DA B 2 -5.986 -11.226 2.846 1.00 0.16 C ATOM 198 C1' DA B 2 -5.834 -12.273 1.762 1.00 0.17 C ATOM 199 N9 DA B 2 -6.223 -11.736 0.453 1.00 0.16 N ATOM 200 C8 DA B 2 -7.356 -11.091 0.074 1.00 0.20 C ATOM 201 N7 DA B 2 -7.453 -10.741 -1.169 1.00 0.24 N ATOM 202 C5 DA B 2 -6.239 -11.208 -1.679 1.00 0.20 C ATOM 203 C6 DA B 2 -5.664 -11.180 -2.954 1.00 0.22 C ATOM 204 N6 DA B 2 -6.257 -10.667 -4.024 1.00 0.26 N ATOM 205 N1 DA B 2 -4.454 -11.730 -3.098 1.00 0.26 N ATOM 206 C2 DA B 2 -3.832 -12.283 -2.065 1.00 0.29 C ATOM 207 N3 DA B 2 -4.273 -12.371 -0.823 1.00 0.25 N ATOM 208 C4 DA B 2 -5.492 -11.809 -0.698 1.00 0.18 C ATOM 0 H5' DA B 2 -8.896 -12.532 3.509 1.00 0.19 H new ATOM 0 H5'' DA B 2 -8.815 -14.282 3.555 1.00 0.19 H new ATOM 0 H4' DA B 2 -6.429 -14.184 4.051 1.00 0.19 H new ATOM 0 H3' DA B 2 -6.883 -11.503 4.796 1.00 0.18 H new ATOM 0 H2' DA B 2 -6.808 -10.544 2.631 1.00 0.16 H new ATOM 0 H2'' DA B 2 -5.086 -10.619 2.945 1.00 0.16 H new ATOM 0 HO5' DA B 2 -7.704 -13.122 5.819 1.00 0.26 H new ATOM 0 H1' DA B 2 -4.798 -12.598 1.661 1.00 0.17 H new ATOM 0 H8 DA B 2 -8.145 -10.878 0.781 1.00 0.20 H new ATOM 0 H61 DA B 2 -5.781 -10.679 -4.926 1.00 0.26 H new ATOM 0 H62 DA B 2 -7.189 -10.261 -3.945 1.00 0.26 H new ATOM 0 H2 DA B 2 -2.859 -12.708 -2.261 1.00 0.29 H new ATOM 221 P DG B 3 -4.950 -12.324 6.355 1.00 0.27 P ATOM 222 OP1 DG B 3 -4.011 -13.392 6.759 1.00 0.33 O ATOM 223 OP2 DG B 3 -6.345 -12.330 6.856 1.00 0.32 O ATOM 224 O5' DG B 3 -4.282 -10.895 6.675 1.00 0.27 O ATOM 225 C5' DG B 3 -2.862 -10.720 6.577 1.00 0.26 C ATOM 226 C4' DG B 3 -2.476 -9.497 5.749 1.00 0.25 C ATOM 227 O4' DG B 3 -2.924 -9.589 4.372 1.00 0.21 O ATOM 228 C3' DG B 3 -3.084 -8.223 6.334 1.00 0.26 C ATOM 229 O3' DG B 3 -2.070 -7.294 6.721 1.00 0.31 O ATOM 230 C2' DG B 3 -3.887 -7.652 5.193 1.00 0.27 C ATOM 231 C1' DG B 3 -3.235 -8.252 3.962 1.00 0.23 C ATOM 232 N9 DG B 3 -4.103 -8.181 2.759 1.00 0.23 N ATOM 233 C8 DG B 3 -5.446 -7.958 2.629 1.00 0.26 C ATOM 234 N7 DG B 3 -5.937 -7.937 1.437 1.00 0.26 N ATOM 235 C5 DG B 3 -4.807 -8.170 0.663 1.00 0.23 C ATOM 236 C6 DG B 3 -4.690 -8.264 -0.741 1.00 0.23 C ATOM 237 O6 DG B 3 -5.557 -8.168 -1.584 1.00 0.26 O ATOM 238 N1 DG B 3 -3.387 -8.504 -1.121 1.00 0.20 N ATOM 239 C2 DG B 3 -2.316 -8.643 -0.268 1.00 0.18 C ATOM 240 N2 DG B 3 -1.146 -8.885 -0.834 1.00 0.19 N ATOM 241 N3 DG B 3 -2.409 -8.558 1.058 1.00 0.18 N ATOM 242 C4 DG B 3 -3.682 -8.321 1.456 1.00 0.21 C ATOM 0 H5' DG B 3 -2.420 -11.611 6.130 1.00 0.26 H new ATOM 0 H5'' DG B 3 -2.442 -10.624 7.578 1.00 0.26 H new ATOM 0 H4' DG B 3 -1.387 -9.462 5.776 1.00 0.25 H new ATOM 0 H3' DG B 3 -3.675 -8.424 7.227 1.00 0.26 H new ATOM 0 H2' DG B 3 -4.939 -7.929 5.265 1.00 0.27 H new ATOM 0 H2'' DG B 3 -3.845 -6.563 5.179 1.00 0.27 H new ATOM 0 H1' DG B 3 -2.347 -7.707 3.642 1.00 0.23 H new ATOM 0 H8 DG B 3 -6.073 -7.805 3.495 1.00 0.26 H new ATOM 0 H1 DG B 3 -3.200 -8.586 -2.120 1.00 0.20 H new ATOM 0 H21 DG B 3 -0.313 -8.998 -0.256 1.00 0.19 H new ATOM 0 H22 DG B 3 -1.076 -8.959 -1.849 1.00 0.19 H new ATOM 254 P DC B 4 -2.438 -6.021 7.636 1.00 0.41 P ATOM 255 OP1 DC B 4 -2.086 -6.350 9.036 1.00 0.52 O ATOM 256 OP2 DC B 4 -3.811 -5.576 7.305 1.00 0.53 O ATOM 257 O5' DC B 4 -1.411 -4.910 7.094 1.00 0.33 O ATOM 258 C5' DC B 4 -0.040 -4.927 7.497 1.00 0.26 C ATOM 259 C4' DC B 4 0.687 -3.670 7.040 1.00 0.23 C ATOM 260 O4' DC B 4 0.693 -3.477 5.623 1.00 0.23 O ATOM 261 C3' DC B 4 0.154 -2.499 7.717 1.00 0.25 C ATOM 262 O3' DC B 4 0.912 -2.275 8.901 1.00 0.30 O ATOM 263 C2' DC B 4 0.346 -1.383 6.705 1.00 0.26 C ATOM 264 C1' DC B 4 0.472 -2.088 5.359 1.00 0.24 C ATOM 265 N1 DC B 4 -0.732 -1.905 4.533 1.00 0.22 N ATOM 266 C2 DC B 4 -0.557 -1.671 3.187 1.00 0.21 C ATOM 267 O2 DC B 4 0.551 -1.651 2.700 1.00 0.23 O ATOM 268 N3 DC B 4 -1.653 -1.480 2.422 1.00 0.21 N ATOM 269 C4 DC B 4 -2.875 -1.515 2.940 1.00 0.20 C ATOM 270 N4 DC B 4 -3.903 -1.315 2.123 1.00 0.22 N ATOM 271 C5 DC B 4 -3.080 -1.759 4.335 1.00 0.22 C ATOM 272 C6 DC B 4 -1.969 -1.952 5.098 1.00 0.22 C ATOM 0 H5' DC B 4 0.453 -5.806 7.081 1.00 0.26 H new ATOM 0 H5'' DC B 4 0.021 -5.011 8.582 1.00 0.26 H new ATOM 0 H4' DC B 4 1.731 -3.813 7.320 1.00 0.23 H new ATOM 0 H3' DC B 4 -0.889 -2.587 8.022 1.00 0.25 H new ATOM 0 H2' DC B 4 -0.499 -0.694 6.712 1.00 0.26 H new ATOM 0 H2'' DC B 4 1.237 -0.797 6.928 1.00 0.26 H new ATOM 0 H1' DC B 4 1.302 -1.661 4.796 1.00 0.24 H new ATOM 0 H41 DC B 4 -4.855 -1.335 2.487 1.00 0.22 H new ATOM 0 H42 DC B 4 -3.740 -1.141 1.131 1.00 0.22 H new ATOM 0 H5 DC B 4 -4.071 -1.789 4.763 1.00 0.22 H new ATOM 0 H6 DC B 4 -2.070 -2.143 6.156 1.00 0.22 H new ATOM 284 P DG B 5 0.340 -1.349 10.076 1.00 0.28 P ATOM 285 OP1 DG B 5 1.312 -1.391 11.191 1.00 0.44 O ATOM 286 OP2 DG B 5 -1.080 -1.702 10.308 1.00 0.42 O ATOM 287 O5' DG B 5 0.398 0.103 9.394 1.00 0.30 O ATOM 288 C5' DG B 5 1.652 0.750 9.158 1.00 0.28 C ATOM 289 C4' DG B 5 1.465 2.003 8.317 1.00 0.27 C ATOM 290 O4' DG B 5 0.917 1.725 7.027 1.00 0.25 O ATOM 291 C3' DG B 5 0.510 2.946 9.001 1.00 0.34 C ATOM 292 O3' DG B 5 1.281 3.852 9.798 1.00 0.47 O ATOM 293 C2' DG B 5 -0.207 3.650 7.837 1.00 0.31 C ATOM 294 C1' DG B 5 0.271 2.923 6.577 1.00 0.27 C ATOM 295 N9 DG B 5 -0.805 2.558 5.634 1.00 0.25 N ATOM 296 C8 DG B 5 -2.074 2.111 5.858 1.00 0.25 C ATOM 297 N7 DG B 5 -2.782 1.785 4.822 1.00 0.26 N ATOM 298 C5 DG B 5 -1.889 2.043 3.776 1.00 0.26 C ATOM 299 C6 DG B 5 -2.054 1.886 2.372 1.00 0.26 C ATOM 300 O6 DG B 5 -3.020 1.493 1.744 1.00 0.27 O ATOM 301 N1 DG B 5 -0.914 2.254 1.688 1.00 0.27 N ATOM 302 C2 DG B 5 0.247 2.719 2.254 1.00 0.26 C ATOM 303 N2 DG B 5 1.228 3.020 1.415 1.00 0.30 N ATOM 304 N3 DG B 5 0.418 2.875 3.567 1.00 0.26 N ATOM 305 C4 DG B 5 -0.686 2.517 4.266 1.00 0.25 C ATOM 0 H5' DG B 5 2.330 0.064 8.650 1.00 0.28 H new ATOM 0 H5'' DG B 5 2.116 1.011 10.109 1.00 0.28 H new ATOM 0 H4' DG B 5 2.457 2.439 8.201 1.00 0.27 H new ATOM 0 H3' DG B 5 -0.210 2.472 9.668 1.00 0.34 H new ATOM 0 H2' DG B 5 -1.290 3.584 7.943 1.00 0.31 H new ATOM 0 H2'' DG B 5 0.046 4.710 7.801 1.00 0.31 H new ATOM 0 H1' DG B 5 0.925 3.597 6.025 1.00 0.27 H new ATOM 0 H8 DG B 5 -2.473 2.032 6.858 1.00 0.25 H new ATOM 0 H1 DG B 5 -0.936 2.173 0.671 1.00 0.27 H new ATOM 0 H21 DG B 5 2.116 3.371 1.774 1.00 0.30 H new ATOM 0 H22 DG B 5 1.095 2.901 0.411 1.00 0.30 H new ATOM 317 P DC B 6 0.568 4.821 10.858 1.00 0.35 P ATOM 318 OP1 DC B 6 1.590 5.406 11.758 1.00 0.78 O ATOM 319 OP2 DC B 6 -0.619 4.127 11.405 1.00 0.71 O ATOM 320 O5' DC B 6 0.046 5.971 9.892 1.00 0.45 O ATOM 321 C5' DC B 6 -0.207 7.278 10.374 1.00 0.40 C ATOM 322 C4' DC B 6 -0.215 8.202 9.185 1.00 0.30 C ATOM 323 O4' DC B 6 -1.188 7.778 8.232 1.00 0.27 O ATOM 324 C3' DC B 6 -0.575 9.613 9.602 1.00 0.27 C ATOM 325 O3' DC B 6 0.561 10.476 9.523 1.00 0.27 O ATOM 326 C2' DC B 6 -1.598 10.049 8.561 1.00 0.24 C ATOM 327 C1' DC B 6 -1.603 8.945 7.535 1.00 0.23 C ATOM 328 N1 DC B 6 -2.935 8.742 6.960 1.00 0.24 N ATOM 329 C2 DC B 6 -3.113 8.975 5.612 1.00 0.22 C ATOM 330 O2 DC B 6 -2.201 9.365 4.918 1.00 0.24 O ATOM 331 N3 DC B 6 -4.339 8.756 5.087 1.00 0.24 N ATOM 332 C4 DC B 6 -5.347 8.326 5.843 1.00 0.29 C ATOM 333 N4 DC B 6 -6.524 8.117 5.269 1.00 0.33 N ATOM 334 C5 DC B 6 -5.170 8.086 7.240 1.00 0.31 C ATOM 335 C6 DC B 6 -3.950 8.308 7.752 1.00 0.28 C ATOM 0 H5' DC B 6 0.559 7.579 11.089 1.00 0.40 H new ATOM 0 H5'' DC B 6 -1.163 7.316 10.896 1.00 0.40 H new ATOM 0 H4' DC B 6 0.785 8.179 8.751 1.00 0.30 H new ATOM 0 H3' DC B 6 -0.940 9.655 10.628 1.00 0.27 H new ATOM 0 H2' DC B 6 -2.584 10.179 9.007 1.00 0.24 H new ATOM 0 H2'' DC B 6 -1.323 11.004 8.113 1.00 0.24 H new ATOM 0 H1' DC B 6 -0.945 9.188 6.701 1.00 0.23 H new ATOM 0 H41 DC B 6 -7.312 7.788 5.827 1.00 0.33 H new ATOM 0 H42 DC B 6 -6.641 8.286 4.270 1.00 0.33 H new ATOM 0 H5 DC B 6 -5.985 7.740 7.859 1.00 0.31 H new ATOM 0 H6 DC B 6 -3.773 8.140 8.804 1.00 0.28 H new ATOM 347 P DT B 7 1.720 10.504 10.635 1.00 0.43 P ATOM 348 OP1 DT B 7 2.800 9.590 10.200 1.00 0.61 O ATOM 349 OP2 DT B 7 1.100 10.345 11.970 1.00 0.49 O ATOM 350 O5' DT B 7 2.264 12.015 10.508 1.00 0.44 O ATOM 351 C5' DT B 7 1.428 13.133 10.834 1.00 0.43 C ATOM 352 C4' DT B 7 0.913 13.843 9.585 1.00 0.34 C ATOM 353 O4' DT B 7 0.143 13.005 8.730 1.00 0.26 O ATOM 354 C3' DT B 7 0.067 15.014 9.926 1.00 0.41 C ATOM 355 O3' DT B 7 0.854 16.173 10.133 1.00 0.53 O ATOM 356 C2' DT B 7 -0.865 15.154 8.766 1.00 0.38 C ATOM 357 C1' DT B 7 -0.746 13.856 7.992 1.00 0.27 C ATOM 358 N1 DT B 7 -2.064 13.231 7.826 1.00 0.23 N ATOM 359 C2 DT B 7 -2.532 12.996 6.551 1.00 0.26 C ATOM 360 O2 DT B 7 -1.912 13.299 5.554 1.00 0.32 O ATOM 361 N3 DT B 7 -3.768 12.403 6.475 1.00 0.29 N ATOM 362 C4 DT B 7 -4.567 12.027 7.531 1.00 0.28 C ATOM 363 O4 DT B 7 -5.634 11.493 7.319 1.00 0.33 O ATOM 364 C5 DT B 7 -4.001 12.315 8.828 1.00 0.23 C ATOM 365 C7 DT B 7 -4.786 11.973 10.093 1.00 0.26 C ATOM 366 C6 DT B 7 -2.790 12.894 8.929 1.00 0.22 C ATOM 0 H5' DT B 7 1.988 13.839 11.447 1.00 0.43 H new ATOM 0 H5'' DT B 7 0.583 12.792 11.432 1.00 0.43 H new ATOM 0 H4' DT B 7 1.818 14.153 9.062 1.00 0.34 H new ATOM 0 H3' DT B 7 -0.479 14.880 10.860 1.00 0.41 H new ATOM 0 H2' DT B 7 -1.889 15.318 9.103 1.00 0.38 H new ATOM 0 H2'' DT B 7 -0.593 16.008 8.145 1.00 0.38 H new ATOM 0 HO3' DT B 7 0.271 16.929 10.354 1.00 0.53 H new ATOM 0 H1' DT B 7 -0.354 14.034 6.991 1.00 0.27 H new ATOM 0 H3 DT B 7 -4.132 12.222 5.539 1.00 0.29 H new ATOM 0 H71 DT B 7 -4.092 11.745 10.902 1.00 0.26 H new ATOM 0 H72 DT B 7 -5.407 12.823 10.377 1.00 0.26 H new ATOM 0 H73 DT B 7 -5.420 11.107 9.904 1.00 0.26 H new ATOM 0 H6 DT B 7 -2.383 13.097 9.909 1.00 0.22 H new TER 380 DT B 7 ATOM 381 N THR C 1 0.204 7.556 -0.536 1.00 0.33 N ATOM 382 CA THR C 1 1.564 8.170 -0.669 1.00 0.33 C ATOM 383 C THR C 1 1.806 9.244 0.391 1.00 0.27 C ATOM 384 O THR C 1 0.878 9.745 1.001 1.00 0.26 O ATOM 385 CB THR C 1 1.668 8.837 -2.040 1.00 0.38 C ATOM 386 OG1 THR C 1 0.548 9.699 -2.211 1.00 0.32 O ATOM 387 CG2 THR C 1 1.631 7.796 -3.161 1.00 0.46 C ATOM 0 H3 THR C 1 0.159 6.685 -1.103 1.00 0.33 H new ATOM 0 HA THR C 1 2.303 7.379 -0.544 1.00 0.33 H new ATOM 0 HB THR C 1 2.609 9.385 -2.088 1.00 0.38 H new ATOM 0 HG21 THR C 1 1.707 8.297 -4.126 1.00 0.46 H new ATOM 0 HG22 THR C 1 2.467 7.106 -3.044 1.00 0.46 H new ATOM 0 HG23 THR C 1 0.693 7.242 -3.112 1.00 0.46 H new HETATM 394 N DVA C 2 3.052 9.595 0.589 1.00 0.35 N HETATM 395 CA DVA C 2 3.409 10.646 1.591 1.00 0.35 C HETATM 396 CB DVA C 2 4.726 11.329 1.147 1.00 0.48 C HETATM 397 CG1 DVA C 2 5.098 12.442 2.125 1.00 0.54 C HETATM 398 CG2 DVA C 2 5.898 10.333 1.083 1.00 0.55 C HETATM 399 C DVA C 2 3.517 10.064 3.025 1.00 0.29 C HETATM 400 O DVA C 2 4.419 9.291 3.314 1.00 0.36 O HETATM 0 HG23 DVA C 2 6.057 9.895 2.068 1.00 0.55 H new HETATM 0 HG22 DVA C 2 5.666 9.544 0.368 1.00 0.55 H new HETATM 0 HG21 DVA C 2 6.802 10.854 0.767 1.00 0.55 H new HETATM 0 HG13 DVA C 2 4.301 13.186 2.150 1.00 0.54 H new HETATM 0 HG12 DVA C 2 5.233 12.021 3.121 1.00 0.54 H new HETATM 0 HG11 DVA C 2 6.026 12.915 1.802 1.00 0.54 H new HETATM 0 HB DVA C 2 4.552 11.734 0.150 1.00 0.48 H new HETATM 0 HA DVA C 2 2.613 11.390 1.629 1.00 0.35 H new HETATM 0 H DVA C 2 3.652 9.438 -0.221 1.00 0.35 H new ATOM 410 N PRO C 3 2.601 10.451 3.899 1.00 0.24 N ATOM 411 CA PRO C 3 1.474 11.391 3.590 1.00 0.24 C ATOM 412 C PRO C 3 1.969 12.843 3.389 1.00 0.36 C ATOM 413 O PRO C 3 2.945 13.243 4.002 1.00 0.41 O ATOM 414 CB PRO C 3 0.586 11.293 4.834 1.00 0.23 C ATOM 415 CG PRO C 3 1.553 10.851 5.983 1.00 0.20 C ATOM 416 CD PRO C 3 2.609 9.980 5.309 1.00 0.21 C ATOM 0 HA PRO C 3 0.961 11.133 2.663 1.00 0.24 H new ATOM 0 HB2 PRO C 3 0.115 12.250 5.060 1.00 0.23 H new ATOM 0 HB3 PRO C 3 -0.216 10.569 4.691 1.00 0.23 H new ATOM 0 HG2 PRO C 3 2.007 11.715 6.469 1.00 0.20 H new ATOM 0 HG3 PRO C 3 1.019 10.296 6.754 1.00 0.20 H new ATOM 0 HD2 PRO C 3 3.589 10.109 5.769 1.00 0.21 H new ATOM 0 HD3 PRO C 3 2.360 8.921 5.380 1.00 0.21 H new HETATM 424 N SAR C 4 1.320 13.645 2.547 1.00 0.43 N HETATM 425 CA SAR C 4 0.113 13.198 1.771 1.00 0.39 C HETATM 426 C SAR C 4 0.455 12.898 0.295 1.00 0.41 C HETATM 427 O SAR C 4 1.545 13.184 -0.158 1.00 0.57 O HETATM 428 CN SAR C 4 1.733 15.073 2.394 1.00 0.57 C HETATM 0 HN3 SAR C 4 1.966 15.274 1.348 1.00 0.57 H new HETATM 0 HN2 SAR C 4 0.920 15.723 2.716 1.00 0.57 H new HETATM 0 HN1 SAR C 4 2.615 15.264 3.005 1.00 0.57 H new HETATM 0 HA3 SAR C 4 -0.307 12.305 2.235 1.00 0.39 H new HETATM 0 HA2 SAR C 4 -0.654 13.971 1.816 1.00 0.39 H new HETATM 434 N MVA C 5 -0.486 12.329 -0.456 1.00 0.30 N HETATM 435 CN MVA C 5 -1.847 12.070 0.131 1.00 0.31 C HETATM 436 CA MVA C 5 -0.257 11.999 -1.920 1.00 0.29 C HETATM 437 CB MVA C 5 -0.037 13.296 -2.713 1.00 0.45 C HETATM 438 CG1 MVA C 5 0.331 13.041 -4.183 1.00 0.39 C HETATM 439 CG2 MVA C 5 -1.330 14.110 -2.659 1.00 0.60 C HETATM 440 C MVA C 5 0.915 11.029 -2.109 1.00 0.33 C HETATM 441 O MVA C 5 2.066 11.432 -2.176 1.00 0.57 O HETATM 0 HG23 MVA C 5 -2.142 13.533 -3.101 1.00 0.60 H new HETATM 0 HG22 MVA C 5 -1.572 14.341 -1.621 1.00 0.60 H new HETATM 0 HG21 MVA C 5 -1.199 15.038 -3.216 1.00 0.60 H new HETATM 0 HG13 MVA C 5 1.253 12.461 -4.232 1.00 0.39 H new HETATM 0 HG12 MVA C 5 -0.472 12.487 -4.668 1.00 0.39 H new HETATM 0 HG11 MVA C 5 0.474 13.994 -4.693 1.00 0.39 H new HETATM 0 HN3 MVA C 5 -2.593 12.655 -0.407 1.00 0.31 H new HETATM 0 HN2 MVA C 5 -2.085 11.010 0.043 1.00 0.31 H new HETATM 0 HN1 MVA C 5 -1.850 12.357 1.183 1.00 0.31 H new HETATM 0 HB MVA C 5 0.799 13.829 -2.261 1.00 0.45 H new HETATM 0 HA MVA C 5 -1.145 11.495 -2.301 1.00 0.29 H new HETATM 453 C1 PXZ C 6 -1.260 5.789 -0.424 1.00 0.42 C HETATM 454 C PXZ C 6 0.051 6.261 -0.535 1.00 0.41 C HETATM 455 O PXZ C 6 0.986 5.488 -0.639 1.00 0.49 O HETATM 456 C2 PXZ C 6 -1.958 5.453 -1.592 1.00 0.49 C HETATM 457 N2 PXZ C 6 -1.349 5.578 -2.786 1.00 0.50 N HETATM 458 C3 PXZ C 6 -3.280 4.987 -1.501 1.00 0.51 C HETATM 459 O3 PXZ C 6 -3.893 4.696 -2.516 1.00 0.55 O HETATM 460 C4 PXZ C 6 -3.895 4.860 -0.241 1.00 0.52 C HETATM 461 O5 PXZ C 6 -3.831 5.058 2.150 1.00 0.47 O HETATM 462 C6 PXZ C 6 -3.659 5.283 4.531 1.00 0.44 C HETATM 463 C7 PXZ C 6 -2.920 5.615 5.673 1.00 0.40 C HETATM 464 C8 PXZ C 6 -1.608 6.075 5.556 1.00 0.36 C HETATM 465 C9 PXZ C 6 -1.019 6.209 4.299 1.00 0.34 C HETATM 466 C' PXZ C 6 0.293 6.688 4.264 1.00 0.30 C HETATM 467 O' PXZ C 6 0.508 7.875 4.425 1.00 0.32 O HETATM 468 N10 PXZ C 6 -1.180 5.993 1.934 1.00 0.37 N HETATM 469 C11 PXZ C 6 -1.865 5.664 0.833 1.00 0.42 C HETATM 470 C12 PXZ C 6 -3.185 5.200 0.929 1.00 0.47 C HETATM 471 C13 PXZ C 6 -3.070 5.411 3.255 1.00 0.43 C HETATM 472 C14 PXZ C 6 -1.745 5.880 3.138 1.00 0.39 C HETATM 473 C15 PXZ C 6 -5.329 4.354 -0.140 1.00 0.59 C HETATM 474 C16 PXZ C 6 -5.087 4.797 4.692 1.00 0.53 C HETATM 0 HN22 PXZ C 6 -1.849 5.336 -3.641 1.00 0.50 H new HETATM 0 HN21 PXZ C 6 -0.387 5.915 -2.835 1.00 0.50 H new HETATM 0 H163 PXZ C 6 -5.097 3.889 5.296 1.00 0.53 H new HETATM 0 H162 PXZ C 6 -5.680 5.567 5.185 1.00 0.53 H new HETATM 0 H161 PXZ C 6 -5.512 4.585 3.711 1.00 0.53 H new HETATM 0 H153 PXZ C 6 -5.991 5.024 -0.689 1.00 0.59 H new HETATM 0 H152 PXZ C 6 -5.392 3.352 -0.565 1.00 0.59 H new HETATM 0 H151 PXZ C 6 -5.631 4.323 0.907 1.00 0.59 H new HETATM 0 H8 PXZ C 6 -1.041 6.331 6.451 1.00 0.36 H new HETATM 0 H7 PXZ C 6 -3.372 5.513 6.659 1.00 0.40 H new ATOM 485 N THR C 7 1.254 5.825 4.094 1.00 0.28 N ATOM 486 CA THR C 7 2.683 6.284 4.092 1.00 0.24 C ATOM 487 C THR C 7 3.528 5.677 2.964 1.00 0.27 C ATOM 488 O THR C 7 3.288 4.568 2.515 1.00 0.35 O ATOM 489 CB THR C 7 3.323 5.842 5.405 1.00 0.25 C ATOM 490 OG1 THR C 7 3.143 4.429 5.550 1.00 0.32 O ATOM 491 CG2 THR C 7 2.682 6.557 6.607 1.00 0.26 C ATOM 0 HA THR C 7 2.663 7.365 3.954 1.00 0.24 H new ATOM 0 HB THR C 7 4.382 6.098 5.381 1.00 0.25 H new ATOM 0 HG21 THR C 7 3.160 6.221 7.527 1.00 0.26 H new ATOM 0 HG22 THR C 7 2.814 7.634 6.502 1.00 0.26 H new ATOM 0 HG23 THR C 7 1.618 6.324 6.644 1.00 0.26 H new HETATM 498 N DVA C 8 4.533 6.405 2.533 1.00 0.25 N HETATM 499 CA DVA C 8 5.451 5.905 1.461 1.00 0.28 C HETATM 500 CB DVA C 8 6.858 6.483 1.733 1.00 0.36 C HETATM 501 CG1 DVA C 8 7.507 5.755 2.904 1.00 0.54 C HETATM 502 CG2 DVA C 8 7.775 6.329 0.522 1.00 0.52 C HETATM 503 C DVA C 8 4.965 6.257 0.037 1.00 0.25 C HETATM 504 O DVA C 8 4.946 7.419 -0.340 1.00 0.27 O HETATM 0 HG23 DVA C 8 7.880 5.272 0.277 1.00 0.52 H new HETATM 0 HG22 DVA C 8 7.346 6.858 -0.329 1.00 0.52 H new HETATM 0 HG21 DVA C 8 8.755 6.747 0.752 1.00 0.52 H new HETATM 0 HG13 DVA C 8 6.892 5.879 3.795 1.00 0.54 H new HETATM 0 HG12 DVA C 8 7.596 4.694 2.669 1.00 0.54 H new HETATM 0 HG11 DVA C 8 8.498 6.171 3.087 1.00 0.54 H new HETATM 0 HB DVA C 8 6.729 7.542 1.956 1.00 0.36 H new HETATM 0 HA DVA C 8 5.471 4.816 1.495 1.00 0.28 H new HETATM 0 H DVA C 8 4.891 7.018 3.266 1.00 0.25 H new ATOM 514 N PRO C 9 4.610 5.240 -0.733 1.00 0.22 N ATOM 515 CA PRO C 9 4.614 3.812 -0.315 1.00 0.23 C ATOM 516 C PRO C 9 6.033 3.272 -0.010 1.00 0.29 C ATOM 517 O PRO C 9 6.978 3.672 -0.671 1.00 0.33 O ATOM 518 CB PRO C 9 3.982 3.077 -1.495 1.00 0.21 C ATOM 519 CG PRO C 9 4.258 4.017 -2.739 1.00 0.23 C ATOM 520 CD PRO C 9 4.170 5.427 -2.121 1.00 0.21 C ATOM 0 HA PRO C 9 4.069 3.671 0.619 1.00 0.23 H new ATOM 0 HB2 PRO C 9 4.428 2.092 -1.635 1.00 0.21 H new ATOM 0 HB3 PRO C 9 2.914 2.924 -1.342 1.00 0.21 H new ATOM 0 HG2 PRO C 9 5.237 3.828 -3.181 1.00 0.23 H new ATOM 0 HG3 PRO C 9 3.519 3.873 -3.528 1.00 0.23 H new ATOM 0 HD2 PRO C 9 4.809 6.134 -2.650 1.00 0.21 H new ATOM 0 HD3 PRO C 9 3.154 5.819 -2.167 1.00 0.21 H new HETATM 528 N SAR C 10 6.218 2.379 0.966 1.00 0.34 N HETATM 529 CA SAR C 10 5.110 1.829 1.830 1.00 0.33 C HETATM 530 C SAR C 10 5.219 2.325 3.288 1.00 0.31 C HETATM 531 O SAR C 10 6.081 3.116 3.621 1.00 0.46 O HETATM 532 CN SAR C 10 7.622 1.959 1.286 1.00 0.42 C HETATM 0 HN3 SAR C 10 7.871 2.266 2.302 1.00 0.42 H new HETATM 0 HN2 SAR C 10 7.705 0.875 1.204 1.00 0.42 H new HETATM 0 HN1 SAR C 10 8.311 2.430 0.585 1.00 0.42 H new HETATM 0 HA3 SAR C 10 4.146 2.125 1.417 1.00 0.33 H new HETATM 0 HA2 SAR C 10 5.143 0.740 1.813 1.00 0.33 H new HETATM 538 N MVA C 11 4.342 1.850 4.165 1.00 0.28 N HETATM 539 CN MVA C 11 3.333 0.825 3.765 1.00 0.34 C HETATM 540 CA MVA C 11 4.357 2.255 5.619 1.00 0.30 C HETATM 541 CB MVA C 11 5.579 1.623 6.322 1.00 0.30 C HETATM 542 CG1 MVA C 11 5.541 1.878 7.842 1.00 0.40 C HETATM 543 CG2 MVA C 11 5.597 0.107 6.109 1.00 0.38 C HETATM 544 C MVA C 11 4.355 3.792 5.791 1.00 0.33 C HETATM 545 O MVA C 11 5.369 4.380 6.141 1.00 0.55 O HETATM 0 HG23 MVA C 11 4.687 -0.329 6.522 1.00 0.38 H new HETATM 0 HG22 MVA C 11 5.652 -0.110 5.042 1.00 0.38 H new HETATM 0 HG21 MVA C 11 6.465 -0.321 6.611 1.00 0.38 H new HETATM 0 HG13 MVA C 11 5.548 2.951 8.031 1.00 0.40 H new HETATM 0 HG12 MVA C 11 4.635 1.442 8.262 1.00 0.40 H new HETATM 0 HG11 MVA C 11 6.413 1.421 8.309 1.00 0.40 H new HETATM 0 HN3 MVA C 11 3.505 -0.094 4.326 1.00 0.34 H new HETATM 0 HN2 MVA C 11 2.331 1.198 3.978 1.00 0.34 H new HETATM 0 HN1 MVA C 11 3.425 0.621 2.698 1.00 0.34 H new HETATM 0 HB MVA C 11 6.468 2.083 5.889 1.00 0.30 H new HETATM 0 HA MVA C 11 3.444 1.884 6.084 1.00 0.30 H new TER 557 MVA C 11 ATOM 558 N THR D 1 0.280 -7.141 2.043 1.00 0.32 N ATOM 559 CA THR D 1 1.632 -7.722 2.312 1.00 0.31 C ATOM 560 C THR D 1 2.005 -8.785 1.278 1.00 0.24 C ATOM 561 O THR D 1 1.156 -9.298 0.570 1.00 0.25 O ATOM 562 CB THR D 1 1.609 -8.390 3.687 1.00 0.36 C ATOM 563 OG1 THR D 1 0.505 -9.289 3.742 1.00 0.33 O ATOM 564 CG2 THR D 1 1.430 -7.365 4.809 1.00 0.45 C ATOM 0 H3 THR D 1 0.157 -6.274 2.604 1.00 0.32 H new ATOM 0 HA THR D 1 2.364 -6.916 2.265 1.00 0.31 H new ATOM 0 HB THR D 1 2.559 -8.906 3.825 1.00 0.36 H new ATOM 0 HG21 THR D 1 1.418 -7.877 5.771 1.00 0.45 H new ATOM 0 HG22 THR D 1 2.255 -6.653 4.787 1.00 0.45 H new ATOM 0 HG23 THR D 1 0.489 -6.834 4.670 1.00 0.45 H new HETATM 571 N DVA D 2 3.271 -9.110 1.208 1.00 0.30 N HETATM 572 CA DVA D 2 3.752 -10.148 0.245 1.00 0.26 C HETATM 573 CB DVA D 2 5.047 -10.788 0.809 1.00 0.37 C HETATM 574 CG1 DVA D 2 5.569 -11.895 -0.112 1.00 0.45 C HETATM 575 CG2 DVA D 2 6.168 -9.750 0.990 1.00 0.45 C HETATM 576 C DVA D 2 3.976 -9.553 -1.166 1.00 0.22 C HETATM 577 O DVA D 2 4.872 -8.743 -1.362 1.00 0.28 O HETATM 0 HG23 DVA D 2 6.403 -9.297 0.027 1.00 0.45 H new HETATM 0 HG22 DVA D 2 5.839 -8.977 1.684 1.00 0.45 H new HETATM 0 HG21 DVA D 2 7.057 -10.240 1.387 1.00 0.45 H new HETATM 0 HG13 DVA D 2 4.813 -12.674 -0.210 1.00 0.45 H new HETATM 0 HG12 DVA D 2 5.789 -11.477 -1.094 1.00 0.45 H new HETATM 0 HG11 DVA D 2 6.477 -12.323 0.312 1.00 0.45 H new HETATM 0 HB DVA D 2 4.779 -11.206 1.779 1.00 0.37 H new HETATM 0 HA DVA D 2 2.990 -10.919 0.134 1.00 0.26 H new HETATM 0 H DVA D 2 3.790 -8.933 2.068 1.00 0.30 H new ATOM 587 N PRO D 3 3.171 -9.975 -2.125 1.00 0.15 N ATOM 588 CA PRO D 3 2.059 -10.960 -1.929 1.00 0.15 C ATOM 589 C PRO D 3 2.589 -12.392 -1.680 1.00 0.25 C ATOM 590 O PRO D 3 3.636 -12.750 -2.195 1.00 0.30 O ATOM 591 CB PRO D 3 1.293 -10.886 -3.253 1.00 0.18 C ATOM 592 CG PRO D 3 2.346 -10.397 -4.304 1.00 0.18 C ATOM 593 CD PRO D 3 3.306 -9.504 -3.525 1.00 0.12 C ATOM 0 HA PRO D 3 1.448 -10.730 -1.056 1.00 0.15 H new ATOM 0 HB2 PRO D 3 0.884 -11.858 -3.527 1.00 0.18 H new ATOM 0 HB3 PRO D 3 0.453 -10.195 -3.185 1.00 0.18 H new ATOM 0 HG2 PRO D 3 2.871 -11.239 -4.756 1.00 0.18 H new ATOM 0 HG3 PRO D 3 1.867 -9.847 -5.114 1.00 0.18 H new ATOM 0 HD2 PRO D 3 4.330 -9.608 -3.885 1.00 0.12 H new ATOM 0 HD3 PRO D 3 3.040 -8.451 -3.620 1.00 0.12 H new HETATM 601 N SAR D 4 1.893 -13.220 -0.903 1.00 0.32 N HETATM 602 CA SAR D 4 0.601 -12.820 -0.250 1.00 0.31 C HETATM 603 C SAR D 4 0.785 -12.499 1.249 1.00 0.33 C HETATM 604 O SAR D 4 1.838 -12.739 1.808 1.00 0.48 O HETATM 605 CN SAR D 4 2.329 -14.639 -0.711 1.00 0.48 C HETATM 0 HN3 SAR D 4 2.460 -14.839 0.353 1.00 0.48 H new HETATM 0 HN2 SAR D 4 1.572 -15.310 -1.116 1.00 0.48 H new HETATM 0 HN1 SAR D 4 3.274 -14.803 -1.230 1.00 0.48 H new HETATM 0 HA3 SAR D 4 0.192 -11.948 -0.760 1.00 0.31 H new HETATM 0 HA2 SAR D 4 -0.126 -13.624 -0.362 1.00 0.31 H new HETATM 611 N MVA D 5 -0.248 -11.966 1.901 1.00 0.25 N HETATM 612 CN MVA D 5 -1.550 -11.736 1.183 1.00 0.30 C HETATM 613 CA MVA D 5 -0.179 -11.622 3.378 1.00 0.26 C HETATM 614 CB MVA D 5 0.009 -12.908 4.200 1.00 0.38 C HETATM 615 CG1 MVA D 5 0.222 -12.636 5.700 1.00 0.31 C HETATM 616 CG2 MVA D 5 -1.242 -13.771 4.032 1.00 0.56 C HETATM 617 C MVA D 5 0.929 -10.605 3.676 1.00 0.30 C HETATM 618 O MVA D 5 2.083 -10.962 3.851 1.00 0.51 O HETATM 0 HG23 MVA D 5 -2.113 -13.222 4.390 1.00 0.56 H new HETATM 0 HG22 MVA D 5 -1.376 -14.017 2.979 1.00 0.56 H new HETATM 0 HG21 MVA D 5 -1.130 -14.690 4.608 1.00 0.56 H new HETATM 0 HG13 MVA D 5 1.113 -12.023 5.836 1.00 0.31 H new HETATM 0 HG12 MVA D 5 -0.645 -12.110 6.101 1.00 0.31 H new HETATM 0 HG11 MVA D 5 0.349 -13.582 6.227 1.00 0.31 H new HETATM 0 HN3 MVA D 5 -2.333 -12.333 1.650 1.00 0.30 H new HETATM 0 HN2 MVA D 5 -1.816 -10.680 1.241 1.00 0.30 H new HETATM 0 HN1 MVA D 5 -1.446 -12.027 0.138 1.00 0.30 H new HETATM 0 HB MVA D 5 0.904 -13.409 3.832 1.00 0.38 H new HETATM 0 HA MVA D 5 -1.120 -11.152 3.665 1.00 0.26 H new HETATM 630 C1 PXZ D 6 -1.210 -5.420 1.791 1.00 0.39 C HETATM 631 C PXZ D 6 0.095 -5.851 2.030 1.00 0.37 C HETATM 632 O PXZ D 6 0.991 -5.053 2.231 1.00 0.39 O HETATM 633 C2 PXZ D 6 -2.026 -5.110 2.887 1.00 0.43 C HETATM 634 N2 PXZ D 6 -1.532 -5.220 4.137 1.00 0.44 N HETATM 635 C3 PXZ D 6 -3.346 -4.686 2.668 1.00 0.47 C HETATM 636 O3 PXZ D 6 -4.061 -4.414 3.619 1.00 0.53 O HETATM 637 C4 PXZ D 6 -3.841 -4.578 1.354 1.00 0.47 C HETATM 638 O5 PXZ D 6 -3.547 -4.777 -1.020 1.00 0.46 O HETATM 639 C6 PXZ D 6 -3.134 -5.001 -3.375 1.00 0.41 C HETATM 640 C7 PXZ D 6 -2.276 -5.309 -4.438 1.00 0.37 C HETATM 641 C8 PXZ D 6 -0.966 -5.723 -4.189 1.00 0.33 C HETATM 642 C9 PXZ D 6 -0.504 -5.838 -2.879 1.00 0.32 C HETATM 643 C' PXZ D 6 0.810 -6.270 -2.712 1.00 0.29 C HETATM 644 O' PXZ D 6 1.080 -7.450 -2.842 1.00 0.32 O HETATM 645 N10 PXZ D 6 -0.900 -5.624 -0.547 1.00 0.35 N HETATM 646 C11 PXZ D 6 -1.696 -5.316 0.481 1.00 0.39 C HETATM 647 C12 PXZ D 6 -3.014 -4.895 0.258 1.00 0.44 C HETATM 648 C13 PXZ D 6 -2.674 -5.109 -2.046 1.00 0.41 C HETATM 649 C14 PXZ D 6 -1.351 -5.533 -1.799 1.00 0.36 C HETATM 650 C15 PXZ D 6 -5.272 -4.120 1.112 1.00 0.53 C HETATM 651 C16 PXZ D 6 -4.555 -4.561 -3.677 1.00 0.49 C HETATM 0 HN22 PXZ D 6 -2.120 -4.996 4.939 1.00 0.44 H new HETATM 0 HN21 PXZ D 6 -0.570 -5.527 4.280 1.00 0.44 H new HETATM 0 H163 PXZ D 6 -4.534 -3.654 -4.281 1.00 0.49 H new HETATM 0 H162 PXZ D 6 -5.072 -5.350 -4.224 1.00 0.49 H new HETATM 0 H161 PXZ D 6 -5.081 -4.363 -2.743 1.00 0.49 H new HETATM 0 H153 PXZ D 6 -5.962 -4.811 1.596 1.00 0.53 H new HETATM 0 H152 PXZ D 6 -5.409 -3.121 1.526 1.00 0.53 H new HETATM 0 H151 PXZ D 6 -5.471 -4.099 0.041 1.00 0.53 H new HETATM 0 H8 PXZ D 6 -0.303 -5.957 -5.022 1.00 0.33 H new HETATM 0 H7 PXZ D 6 -2.633 -5.225 -5.465 1.00 0.37 H new ATOM 662 N THR D 7 1.719 -5.376 -2.455 1.00 0.25 N ATOM 663 CA THR D 7 3.151 -5.794 -2.310 1.00 0.23 C ATOM 664 C THR D 7 3.865 -5.163 -1.105 1.00 0.23 C ATOM 665 O THR D 7 3.537 -4.073 -0.666 1.00 0.30 O ATOM 666 CB THR D 7 3.904 -5.341 -3.559 1.00 0.24 C ATOM 667 OG1 THR D 7 3.705 -3.934 -3.736 1.00 0.28 O ATOM 668 CG2 THR D 7 3.414 -6.066 -4.826 1.00 0.26 C ATOM 0 HA THR D 7 3.148 -6.875 -2.167 1.00 0.23 H new ATOM 0 HB THR D 7 4.958 -5.580 -3.416 1.00 0.24 H new ATOM 0 HG21 THR D 7 3.978 -5.712 -5.689 1.00 0.26 H new ATOM 0 HG22 THR D 7 3.563 -7.140 -4.711 1.00 0.26 H new ATOM 0 HG23 THR D 7 2.354 -5.860 -4.976 1.00 0.26 H new HETATM 675 N DVA D 8 4.863 -5.852 -0.594 1.00 0.21 N HETATM 676 CA DVA D 8 5.665 -5.331 0.561 1.00 0.25 C HETATM 677 CB DVA D 8 7.107 -5.869 0.425 1.00 0.29 C HETATM 678 CG1 DVA D 8 7.843 -5.121 -0.683 1.00 0.49 C HETATM 679 CG2 DVA D 8 7.903 -5.689 1.718 1.00 0.49 C HETATM 680 C DVA D 8 5.058 -5.709 1.929 1.00 0.22 C HETATM 681 O DVA D 8 5.044 -6.874 2.299 1.00 0.23 O HETATM 0 HG23 DVA D 8 7.955 -4.630 1.969 1.00 0.49 H new HETATM 0 HG22 DVA D 8 7.411 -6.229 2.527 1.00 0.49 H new HETATM 0 HG21 DVA D 8 8.911 -6.080 1.582 1.00 0.49 H new HETATM 0 HG13 DVA D 8 7.318 -5.262 -1.628 1.00 0.49 H new HETATM 0 HG12 DVA D 8 7.879 -4.058 -0.443 1.00 0.49 H new HETATM 0 HG11 DVA D 8 8.858 -5.508 -0.771 1.00 0.49 H new HETATM 0 HB DVA D 8 7.030 -6.931 0.194 1.00 0.29 H new HETATM 0 HA DVA D 8 5.659 -4.241 0.529 1.00 0.25 H new HETATM 0 H DVA D 8 5.303 -6.453 -1.291 1.00 0.21 H new ATOM 691 N PRO D 9 4.593 -4.711 2.662 1.00 0.19 N ATOM 692 CA PRO D 9 4.588 -3.282 2.250 1.00 0.19 C ATOM 693 C PRO D 9 6.010 -2.699 2.078 1.00 0.24 C ATOM 694 O PRO D 9 6.900 -3.067 2.827 1.00 0.27 O ATOM 695 CB PRO D 9 3.822 -2.577 3.368 1.00 0.19 C ATOM 696 CG PRO D 9 4.010 -3.515 4.631 1.00 0.22 C ATOM 697 CD PRO D 9 4.026 -4.922 4.000 1.00 0.18 C ATOM 0 HA PRO D 9 4.128 -3.149 1.271 1.00 0.19 H new ATOM 0 HB2 PRO D 9 4.219 -1.579 3.553 1.00 0.19 H new ATOM 0 HB3 PRO D 9 2.768 -2.459 3.114 1.00 0.19 H new ATOM 0 HG2 PRO D 9 4.936 -3.298 5.164 1.00 0.22 H new ATOM 0 HG3 PRO D 9 3.196 -3.400 5.347 1.00 0.22 H new ATOM 0 HD2 PRO D 9 4.632 -5.614 4.585 1.00 0.18 H new ATOM 0 HD3 PRO D 9 3.023 -5.345 3.945 1.00 0.18 H new HETATM 705 N SAR D 10 6.260 -1.805 1.119 1.00 0.27 N HETATM 706 CA SAR D 10 5.227 -1.288 0.148 1.00 0.26 C HETATM 707 C SAR D 10 5.490 -1.780 -1.291 1.00 0.25 C HETATM 708 O SAR D 10 6.409 -2.538 -1.539 1.00 0.39 O HETATM 709 CN SAR D 10 7.673 -1.334 0.947 1.00 0.33 C HETATM 0 HN3 SAR D 10 8.036 -1.624 -0.039 1.00 0.33 H new HETATM 0 HN2 SAR D 10 7.709 -0.249 1.042 1.00 0.33 H new HETATM 0 HN1 SAR D 10 8.303 -1.786 1.713 1.00 0.33 H new HETATM 0 HA3 SAR D 10 4.236 -1.611 0.466 1.00 0.26 H new HETATM 0 HA2 SAR D 10 5.227 -0.198 0.164 1.00 0.26 H new HETATM 715 N MVA D 11 4.685 -1.331 -2.247 1.00 0.24 N HETATM 716 CN MVA D 11 3.623 -0.323 -1.956 1.00 0.33 C HETATM 717 CA MVA D 11 4.858 -1.732 -3.690 1.00 0.26 C HETATM 718 CB MVA D 11 6.123 -1.058 -4.272 1.00 0.27 C HETATM 719 CG1 MVA D 11 6.240 -1.317 -5.785 1.00 0.30 C HETATM 720 CG2 MVA D 11 6.074 0.461 -4.062 1.00 0.39 C HETATM 721 C MVA D 11 4.918 -3.268 -3.859 1.00 0.29 C HETATM 722 O MVA D 11 5.977 -3.827 -4.105 1.00 0.49 O HETATM 0 HG23 MVA D 11 5.196 0.869 -4.562 1.00 0.39 H new HETATM 0 HG22 MVA D 11 6.018 0.679 -2.996 1.00 0.39 H new HETATM 0 HG21 MVA D 11 6.973 0.915 -4.479 1.00 0.39 H new HETATM 0 HG13 MVA D 11 6.301 -2.390 -5.967 1.00 0.30 H new HETATM 0 HG12 MVA D 11 5.364 -0.912 -6.292 1.00 0.30 H new HETATM 0 HG11 MVA D 11 7.138 -0.832 -6.169 1.00 0.30 H new HETATM 0 HN3 MVA D 11 3.839 0.599 -2.496 1.00 0.33 H new HETATM 0 HN2 MVA D 11 2.656 -0.712 -2.274 1.00 0.33 H new HETATM 0 HN1 MVA D 11 3.598 -0.119 -0.886 1.00 0.33 H new HETATM 0 HB MVA D 11 6.980 -1.486 -3.752 1.00 0.27 H new HETATM 0 HA MVA D 11 3.985 -1.389 -4.245 1.00 0.26 H new TER 734 MVA D 11