USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 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 Set 1.1: A 18 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -142:sc= 1.2 (180deg=0.82) USER MOD Set 2.1: A 7 SER OG : rot 41:sc= 0.353 USER MOD Set 2.2: A 11 LYS NZ :NH3+ -172:sc= 1.3 (180deg=0.991) USER MOD Single : A 15 LYS NZ :NH3+ -137:sc= 1.27 (180deg=1.07) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -11.630 -25.203 -2.334 1.00 0.00 N ATOM 22 CA LEU A 2 -10.389 -24.554 -2.715 1.00 0.00 C ATOM 23 C LEU A 2 -10.647 -23.064 -2.974 1.00 0.00 C ATOM 24 O LEU A 2 -11.733 -22.739 -3.457 1.00 0.00 O ATOM 25 CB LEU A 2 -9.751 -25.202 -3.977 1.00 0.00 C ATOM 26 CG LEU A 2 -9.164 -26.622 -3.777 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.223 -27.734 -3.690 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.181 -26.944 -4.915 1.00 0.00 C ATOM 0 HA LEU A 2 -9.686 -24.677 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.507 -25.248 -4.761 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.957 -24.548 -4.337 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.656 -26.603 -2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.730 -28.696 -3.550 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.886 -27.540 -2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.805 -27.755 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.771 -27.943 -4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.704 -26.902 -5.870 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.370 -26.215 -4.913 1.00 0.00 H new ATOM 40 N PRO A 3 -9.770 -22.095 -2.718 1.00 0.00 N ATOM 41 CA PRO A 3 -10.273 -20.753 -2.430 1.00 0.00 C ATOM 42 C PRO A 3 -10.494 -19.971 -3.714 1.00 0.00 C ATOM 43 O PRO A 3 -9.555 -19.505 -4.361 1.00 0.00 O ATOM 44 CB PRO A 3 -9.174 -20.121 -1.551 1.00 0.00 C ATOM 45 CG PRO A 3 -7.912 -20.931 -1.865 1.00 0.00 C ATOM 46 CD PRO A 3 -8.474 -22.332 -2.081 1.00 0.00 C ATOM 0 HA PRO A 3 -11.241 -20.760 -1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.036 -19.066 -1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.430 -20.180 -0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.398 -20.557 -2.751 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.195 -20.902 -1.045 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.821 -22.932 -2.715 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.584 -22.868 -1.139 1.00 0.00 H new ATOM 54 N ILE A 4 -11.780 -19.799 -4.084 1.00 0.00 N ATOM 55 CA ILE A 4 -12.239 -19.246 -5.348 1.00 0.00 C ATOM 56 C ILE A 4 -11.759 -17.828 -5.591 1.00 0.00 C ATOM 57 O ILE A 4 -11.266 -17.509 -6.671 1.00 0.00 O ATOM 58 CB ILE A 4 -13.765 -19.305 -5.446 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.318 -20.727 -5.156 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.242 -18.806 -6.831 1.00 0.00 C ATOM 61 CD1 ILE A 4 -13.787 -21.836 -6.077 1.00 0.00 C ATOM 0 H ILE A 4 -12.553 -20.058 -3.471 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.798 -19.869 -6.126 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.162 -18.643 -4.677 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.080 -20.988 -4.125 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.405 -20.700 -5.236 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.330 -18.856 -6.881 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.919 -17.775 -6.978 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.814 -19.435 -7.612 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.233 -22.789 -5.793 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.048 -21.607 -7.110 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.703 -21.900 -5.982 1.00 0.00 H new ATOM 73 N LEU A 5 -11.833 -16.949 -4.571 1.00 0.00 N ATOM 74 CA LEU A 5 -11.397 -15.567 -4.656 1.00 0.00 C ATOM 75 C LEU A 5 -9.906 -15.445 -4.942 1.00 0.00 C ATOM 76 O LEU A 5 -9.490 -14.703 -5.828 1.00 0.00 O ATOM 77 CB LEU A 5 -11.724 -14.783 -3.354 1.00 0.00 C ATOM 78 CG LEU A 5 -13.225 -14.594 -3.005 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.033 -14.002 -4.171 1.00 0.00 C ATOM 80 CD2 LEU A 5 -13.914 -15.853 -2.448 1.00 0.00 C ATOM 0 H LEU A 5 -12.206 -17.198 -3.655 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.949 -15.134 -5.490 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.244 -15.295 -2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.266 -13.797 -3.428 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.217 -13.868 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.075 -13.891 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.626 -13.026 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.971 -14.668 -5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.959 -15.630 -2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.859 -16.654 -3.185 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.413 -16.167 -1.532 1.00 0.00 H new ATOM 92 N ALA A 6 -9.066 -16.236 -4.242 1.00 0.00 N ATOM 93 CA ALA A 6 -7.639 -16.315 -4.487 1.00 0.00 C ATOM 94 C ALA A 6 -7.315 -16.881 -5.866 1.00 0.00 C ATOM 95 O ALA A 6 -6.480 -16.355 -6.595 1.00 0.00 O ATOM 96 CB ALA A 6 -6.977 -17.175 -3.393 1.00 0.00 C ATOM 0 H ALA A 6 -9.380 -16.841 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.242 -15.300 -4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.904 -17.235 -3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.153 -16.722 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.404 -18.178 -3.410 1.00 0.00 H new ATOM 102 N SER A 7 -8.023 -17.951 -6.283 1.00 0.00 N ATOM 103 CA SER A 7 -7.896 -18.559 -7.602 1.00 0.00 C ATOM 104 C SER A 7 -8.260 -17.617 -8.743 1.00 0.00 C ATOM 105 O SER A 7 -7.583 -17.575 -9.772 1.00 0.00 O ATOM 106 CB SER A 7 -8.769 -19.846 -7.698 1.00 0.00 C ATOM 107 OG SER A 7 -8.557 -20.602 -8.900 1.00 0.00 O ATOM 0 H SER A 7 -8.710 -18.418 -5.692 1.00 0.00 H new ATOM 0 HA SER A 7 -6.841 -18.808 -7.714 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.558 -20.482 -6.838 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.821 -19.566 -7.637 1.00 0.00 H new ATOM 0 HG SER A 7 -7.600 -20.622 -9.109 1.00 0.00 H new ATOM 113 N LEU A 8 -9.346 -16.832 -8.605 1.00 0.00 N ATOM 114 CA LEU A 8 -9.730 -15.797 -9.551 1.00 0.00 C ATOM 115 C LEU A 8 -8.724 -14.655 -9.595 1.00 0.00 C ATOM 116 O LEU A 8 -8.232 -14.283 -10.662 1.00 0.00 O ATOM 117 CB LEU A 8 -11.146 -15.285 -9.175 1.00 0.00 C ATOM 118 CG LEU A 8 -11.887 -14.440 -10.238 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.401 -14.499 -9.977 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.450 -12.966 -10.281 1.00 0.00 C ATOM 0 H LEU A 8 -9.985 -16.911 -7.814 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.744 -16.224 -10.554 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.767 -16.148 -8.934 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.062 -14.689 -8.266 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.629 -14.875 -11.203 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.923 -13.904 -10.726 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.740 -15.533 -10.035 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.615 -14.102 -8.985 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.015 -12.441 -11.051 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.639 -12.502 -9.313 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.386 -12.909 -10.509 1.00 0.00 H new ATOM 132 N ALA A 9 -8.332 -14.128 -8.416 1.00 0.00 N ATOM 133 CA ALA A 9 -7.388 -13.041 -8.268 1.00 0.00 C ATOM 134 C ALA A 9 -6.001 -13.362 -8.800 1.00 0.00 C ATOM 135 O ALA A 9 -5.372 -12.533 -9.446 1.00 0.00 O ATOM 136 CB ALA A 9 -7.305 -12.621 -6.790 1.00 0.00 C ATOM 0 H ALA A 9 -8.685 -14.470 -7.522 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.764 -12.217 -8.875 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.593 -11.802 -6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.287 -12.294 -6.449 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.976 -13.469 -6.189 1.00 0.00 H new ATOM 142 N ALA A 10 -5.505 -14.595 -8.588 1.00 0.00 N ATOM 143 CA ALA A 10 -4.232 -15.061 -9.097 1.00 0.00 C ATOM 144 C ALA A 10 -4.117 -15.044 -10.616 1.00 0.00 C ATOM 145 O ALA A 10 -3.055 -14.767 -11.161 1.00 0.00 O ATOM 146 CB ALA A 10 -3.964 -16.487 -8.577 1.00 0.00 C ATOM 0 H ALA A 10 -6.001 -15.300 -8.043 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.484 -14.358 -8.731 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.006 -16.840 -8.959 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.939 -16.478 -7.487 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.757 -17.153 -8.916 1.00 0.00 H new ATOM 152 N LYS A 11 -5.211 -15.343 -11.344 1.00 0.00 N ATOM 153 CA LYS A 11 -5.203 -15.278 -12.796 1.00 0.00 C ATOM 154 C LYS A 11 -5.489 -13.874 -13.314 1.00 0.00 C ATOM 155 O LYS A 11 -4.758 -13.328 -14.135 1.00 0.00 O ATOM 156 CB LYS A 11 -6.241 -16.262 -13.390 1.00 0.00 C ATOM 157 CG LYS A 11 -6.028 -17.706 -12.909 1.00 0.00 C ATOM 158 CD LYS A 11 -7.009 -18.699 -13.557 1.00 0.00 C ATOM 159 CE LYS A 11 -7.260 -19.953 -12.713 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.068 -19.585 -11.535 1.00 0.00 N ATOM 0 H LYS A 11 -6.103 -15.630 -10.940 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.200 -15.559 -13.116 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.244 -15.936 -13.116 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.183 -16.233 -14.478 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.006 -18.012 -13.133 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.142 -17.744 -11.826 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.959 -18.195 -13.735 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.620 -18.998 -14.530 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.779 -20.707 -13.305 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.313 -20.391 -12.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.129 -20.397 -10.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.621 -18.784 -11.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.024 -19.313 -11.841 1.00 0.00 H new ATOM 174 N PHE A 12 -6.569 -13.230 -12.826 1.00 0.00 N ATOM 175 CA PHE A 12 -6.986 -11.918 -13.290 1.00 0.00 C ATOM 176 C PHE A 12 -6.030 -10.799 -12.877 1.00 0.00 C ATOM 177 O PHE A 12 -5.677 -9.903 -13.649 1.00 0.00 O ATOM 178 CB PHE A 12 -8.420 -11.639 -12.756 1.00 0.00 C ATOM 179 CG PHE A 12 -9.011 -10.375 -13.323 1.00 0.00 C ATOM 180 CD1 PHE A 12 -9.233 -9.258 -12.499 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.339 -10.292 -14.686 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.772 -8.078 -13.028 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.878 -9.114 -15.219 1.00 0.00 C ATOM 184 CZ PHE A 12 -10.094 -8.007 -14.390 1.00 0.00 C ATOM 0 H PHE A 12 -7.169 -13.618 -12.098 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.975 -11.928 -14.380 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -9.066 -12.481 -13.003 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.392 -11.567 -11.669 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.986 -9.310 -11.449 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.174 -11.144 -15.329 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.939 -7.225 -12.387 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.127 -9.060 -16.269 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.509 -7.098 -14.800 1.00 0.00 H new ATOM 194 N GLY A 13 -5.569 -10.826 -11.617 1.00 0.00 N ATOM 195 CA GLY A 13 -4.875 -9.717 -10.994 1.00 0.00 C ATOM 196 C GLY A 13 -3.626 -10.053 -10.223 1.00 0.00 C ATOM 197 O GLY A 13 -3.491 -9.470 -9.151 1.00 0.00 O ATOM 0 H GLY A 13 -5.675 -11.635 -11.005 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.613 -8.999 -11.771 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.569 -9.217 -10.318 1.00 0.00 H new ATOM 201 N PRO A 14 -2.640 -10.866 -10.630 1.00 0.00 N ATOM 202 CA PRO A 14 -1.468 -11.169 -9.799 1.00 0.00 C ATOM 203 C PRO A 14 -0.590 -9.945 -9.610 1.00 0.00 C ATOM 204 O PRO A 14 0.268 -9.919 -8.729 1.00 0.00 O ATOM 205 CB PRO A 14 -0.742 -12.271 -10.587 1.00 0.00 C ATOM 206 CG PRO A 14 -1.127 -12.014 -12.048 1.00 0.00 C ATOM 207 CD PRO A 14 -2.575 -11.541 -11.931 1.00 0.00 C ATOM 0 HA PRO A 14 -1.735 -11.482 -8.790 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.337 -12.215 -10.445 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.055 -13.263 -10.262 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.490 -11.259 -12.509 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.043 -12.916 -12.654 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.837 -10.863 -12.743 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.271 -12.379 -11.978 1.00 0.00 H new ATOM 215 N LYS A 15 -0.834 -8.887 -10.404 1.00 0.00 N ATOM 216 CA LYS A 15 -0.299 -7.563 -10.218 1.00 0.00 C ATOM 217 C LYS A 15 -0.677 -6.937 -8.871 1.00 0.00 C ATOM 218 O LYS A 15 0.169 -6.316 -8.233 1.00 0.00 O ATOM 219 CB LYS A 15 -0.639 -6.633 -11.424 1.00 0.00 C ATOM 220 CG LYS A 15 -2.114 -6.534 -11.887 1.00 0.00 C ATOM 221 CD LYS A 15 -2.491 -7.452 -13.078 1.00 0.00 C ATOM 222 CE LYS A 15 -3.792 -7.018 -13.791 1.00 0.00 C ATOM 223 NZ LYS A 15 -4.209 -7.978 -14.847 1.00 0.00 N ATOM 0 H LYS A 15 -1.438 -8.954 -11.223 1.00 0.00 H new ATOM 0 HA LYS A 15 0.785 -7.673 -10.188 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.302 -5.627 -11.173 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.045 -6.964 -12.276 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.761 -6.775 -11.043 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.323 -5.501 -12.164 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.673 -7.456 -13.799 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.605 -8.475 -12.719 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.591 -6.922 -13.056 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.648 -6.033 -14.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.516 -7.454 -15.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.407 -8.592 -15.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.996 -8.560 -14.496 1.00 0.00 H new ATOM 237 N LEU A 16 -1.923 -7.116 -8.362 1.00 0.00 N ATOM 238 CA LEU A 16 -2.304 -6.617 -7.043 1.00 0.00 C ATOM 239 C LEU A 16 -1.581 -7.333 -5.910 1.00 0.00 C ATOM 240 O LEU A 16 -1.078 -6.703 -4.982 1.00 0.00 O ATOM 241 CB LEU A 16 -3.847 -6.558 -6.840 1.00 0.00 C ATOM 242 CG LEU A 16 -4.595 -7.877 -6.532 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.763 -8.116 -5.022 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.977 -7.885 -7.203 1.00 0.00 C ATOM 0 H LEU A 16 -2.671 -7.604 -8.856 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.963 -5.582 -7.005 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.049 -5.863 -6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.285 -6.129 -7.741 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.983 -8.683 -6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.294 -9.054 -4.859 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.782 -8.168 -4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.333 -7.296 -4.585 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.487 -8.821 -6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.568 -7.049 -6.829 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.858 -7.791 -8.282 1.00 0.00 H new ATOM 256 N PHE A 17 -1.440 -8.677 -5.998 1.00 0.00 N ATOM 257 CA PHE A 17 -0.671 -9.474 -5.054 1.00 0.00 C ATOM 258 C PHE A 17 0.798 -9.093 -5.044 1.00 0.00 C ATOM 259 O PHE A 17 1.408 -8.947 -3.987 1.00 0.00 O ATOM 260 CB PHE A 17 -0.792 -10.995 -5.334 1.00 0.00 C ATOM 261 CG PHE A 17 -2.165 -11.540 -5.026 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.738 -12.494 -5.885 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.853 -11.200 -3.844 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.965 -13.093 -5.574 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.090 -11.783 -3.541 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.644 -12.732 -4.405 1.00 0.00 C ATOM 0 H PHE A 17 -1.868 -9.230 -6.740 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.101 -9.258 -4.076 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.557 -11.187 -6.381 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.052 -11.529 -4.738 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.226 -12.768 -6.795 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.421 -10.481 -3.163 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.387 -13.834 -6.237 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.615 -11.500 -2.641 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.595 -13.186 -4.170 1.00 0.00 H new ATOM 276 N SER A 18 1.385 -8.851 -6.234 1.00 0.00 N ATOM 277 CA SER A 18 2.745 -8.345 -6.367 1.00 0.00 C ATOM 278 C SER A 18 2.949 -7.007 -5.681 1.00 0.00 C ATOM 279 O SER A 18 3.983 -6.794 -5.055 1.00 0.00 O ATOM 280 CB SER A 18 3.184 -8.217 -7.855 1.00 0.00 C ATOM 281 OG SER A 18 4.562 -7.837 -8.007 1.00 0.00 O ATOM 0 H SER A 18 0.917 -9.005 -7.127 1.00 0.00 H new ATOM 0 HA SER A 18 3.368 -9.088 -5.870 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.018 -9.169 -8.359 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.553 -7.479 -8.351 1.00 0.00 H new ATOM 0 HG SER A 18 4.781 -7.774 -8.960 1.00 0.00 H new ATOM 287 N LEU A 19 1.991 -6.062 -5.764 1.00 0.00 N ATOM 288 CA LEU A 19 2.075 -4.821 -5.011 1.00 0.00 C ATOM 289 C LEU A 19 2.013 -4.995 -3.497 1.00 0.00 C ATOM 290 O LEU A 19 2.854 -4.448 -2.787 1.00 0.00 O ATOM 291 CB LEU A 19 0.954 -3.836 -5.430 1.00 0.00 C ATOM 292 CG LEU A 19 1.080 -3.292 -6.869 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.203 -2.546 -7.264 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.297 -2.368 -7.036 1.00 0.00 C ATOM 0 H LEU A 19 1.158 -6.146 -6.346 1.00 0.00 H new ATOM 0 HA LEU A 19 3.060 -4.423 -5.256 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.009 -4.337 -5.328 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.950 -2.995 -4.737 1.00 0.00 H new ATOM 0 HG LEU A 19 1.226 -4.147 -7.529 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.104 -2.166 -8.281 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.051 -3.229 -7.212 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.365 -1.713 -6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.344 -2.010 -8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.204 -1.518 -6.360 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.208 -2.920 -6.802 1.00 0.00 H new ATOM 306 N VAL A 20 1.038 -5.764 -2.965 1.00 0.00 N ATOM 307 CA VAL A 20 0.848 -5.860 -1.521 1.00 0.00 C ATOM 308 C VAL A 20 1.856 -6.733 -0.785 1.00 0.00 C ATOM 309 O VAL A 20 2.408 -6.324 0.233 1.00 0.00 O ATOM 310 CB VAL A 20 -0.581 -6.236 -1.114 1.00 0.00 C ATOM 311 CG1 VAL A 20 -1.542 -5.173 -1.675 1.00 0.00 C ATOM 312 CG2 VAL A 20 -1.007 -7.635 -1.598 1.00 0.00 C ATOM 0 H VAL A 20 0.382 -6.318 -3.516 1.00 0.00 H new ATOM 0 HA VAL A 20 1.039 -4.838 -1.194 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.617 -6.268 -0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.565 -5.424 -1.395 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.283 -4.196 -1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.459 -5.145 -2.762 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.028 -7.836 -1.275 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.956 -7.675 -2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.339 -8.385 -1.176 1.00 0.00 H new ATOM 322 N THR A 21 2.171 -7.958 -1.263 1.00 0.00 N ATOM 323 CA THR A 21 2.944 -8.904 -0.452 1.00 0.00 C ATOM 324 C THR A 21 4.380 -9.000 -0.926 1.00 0.00 C ATOM 325 O THR A 21 4.944 -10.057 -1.195 1.00 0.00 O ATOM 326 CB THR A 21 2.255 -10.254 -0.212 1.00 0.00 C ATOM 327 OG1 THR A 21 2.936 -11.039 0.761 1.00 0.00 O ATOM 328 CG2 THR A 21 2.076 -11.104 -1.478 1.00 0.00 C ATOM 0 H THR A 21 1.906 -8.302 -2.186 1.00 0.00 H new ATOM 0 HA THR A 21 2.984 -8.482 0.552 1.00 0.00 H new ATOM 0 HB THR A 21 1.265 -9.979 0.151 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.464 -11.889 0.885 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.582 -12.041 -1.220 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.467 -10.559 -2.199 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.052 -11.317 -1.914 1.00 0.00 H new ATOM 336 N LYS A 22 5.076 -7.847 -0.974 1.00 0.00 N ATOM 337 CA LYS A 22 6.503 -7.834 -1.257 1.00 0.00 C ATOM 338 C LYS A 22 7.338 -8.274 -0.064 1.00 0.00 C ATOM 339 O LYS A 22 8.486 -8.678 -0.211 1.00 0.00 O ATOM 340 CB LYS A 22 6.986 -6.454 -1.764 1.00 0.00 C ATOM 341 CG LYS A 22 6.338 -6.093 -3.109 1.00 0.00 C ATOM 342 CD LYS A 22 7.241 -5.222 -4.001 1.00 0.00 C ATOM 343 CE LYS A 22 6.696 -4.973 -5.416 1.00 0.00 C ATOM 344 NZ LYS A 22 6.385 -6.259 -6.076 1.00 0.00 N ATOM 0 H LYS A 22 4.667 -6.926 -0.820 1.00 0.00 H new ATOM 0 HA LYS A 22 6.650 -8.562 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.746 -5.689 -1.026 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.071 -6.464 -1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.087 -7.010 -3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.402 -5.565 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.394 -4.261 -3.511 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.218 -5.698 -4.081 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.799 -4.356 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.429 -4.422 -6.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.641 -6.204 -7.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.927 -7.022 -5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.368 -6.457 -5.988 1.00 0.00 H new