USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc=-0.000424 (180deg=-0.000424) USER MOD Single : A 175 SER OG : rot 180:sc= 0.00657 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 81:sc= 0.34 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0.579 K(o=0.58,f=0) USER MOD Single : A 195 LYS NZ :NH3+ -158:sc= 0.327 (180deg=0.098) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -24.953 -4.662 7.230 1.00 0.00 N ATOM 2 CA LYS A 1 -24.665 -5.328 5.919 1.00 0.00 C ATOM 3 C LYS A 1 -23.161 -5.271 5.601 1.00 0.00 C ATOM 4 O LYS A 1 -22.395 -4.640 6.308 1.00 0.00 O ATOM 5 CB LYS A 1 -25.470 -4.550 4.869 1.00 0.00 C ATOM 6 CG LYS A 1 -26.379 -5.513 4.100 1.00 0.00 C ATOM 7 CD LYS A 1 -26.830 -4.863 2.789 1.00 0.00 C ATOM 8 CE LYS A 1 -27.811 -5.792 2.066 1.00 0.00 C ATOM 9 NZ LYS A 1 -28.101 -5.132 0.758 1.00 0.00 N ATOM 0 H1 LYS A 1 -25.973 -4.711 7.427 1.00 0.00 H new ATOM 0 H2 LYS A 1 -24.430 -5.146 7.988 1.00 0.00 H new ATOM 0 H3 LYS A 1 -24.656 -3.666 7.186 1.00 0.00 H new ATOM 0 HA LYS A 1 -24.943 -6.382 5.936 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -26.068 -3.778 5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -24.794 -4.044 4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.848 -6.442 3.892 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -27.247 -5.771 4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -27.305 -3.903 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -25.967 -4.664 2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -27.377 -6.781 1.918 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -28.723 -5.927 2.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -28.767 -5.717 0.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -28.521 -4.196 0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -27.217 -5.023 0.221 1.00 0.00 H new ATOM 22 N LYS A 2 -22.739 -5.929 4.544 1.00 0.00 N ATOM 23 CA LYS A 2 -21.290 -5.924 4.166 1.00 0.00 C ATOM 24 C LYS A 2 -21.125 -5.578 2.679 1.00 0.00 C ATOM 25 O LYS A 2 -21.802 -6.130 1.829 1.00 0.00 O ATOM 26 CB LYS A 2 -20.787 -7.345 4.451 1.00 0.00 C ATOM 27 CG LYS A 2 -20.079 -7.390 5.811 1.00 0.00 C ATOM 28 CD LYS A 2 -18.566 -7.213 5.625 1.00 0.00 C ATOM 29 CE LYS A 2 -17.868 -8.579 5.685 1.00 0.00 C ATOM 30 NZ LYS A 2 -16.610 -8.431 4.892 1.00 0.00 N ATOM 0 H LYS A 2 -23.341 -6.472 3.925 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.727 -5.179 4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.624 -8.044 4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -20.102 -7.661 3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.468 -6.604 6.458 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -20.284 -8.340 6.305 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.362 -6.733 4.668 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.170 -6.558 6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.650 -8.861 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.503 -9.361 5.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.089 -9.331 4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.845 -8.171 3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.019 -7.687 5.315 1.00 0.00 H new ATOM 44 N GLY A 171 -20.227 -4.672 2.370 1.00 0.00 N ATOM 45 CA GLY A 171 -19.994 -4.273 0.947 1.00 0.00 C ATOM 46 C GLY A 171 -18.744 -4.985 0.419 1.00 0.00 C ATOM 47 O GLY A 171 -18.541 -6.158 0.679 1.00 0.00 O ATOM 0 H GLY A 171 -19.641 -4.188 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -20.860 -4.534 0.338 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -19.868 -3.193 0.876 1.00 0.00 H new ATOM 51 N PHE A 172 -17.906 -4.287 -0.312 1.00 0.00 N ATOM 52 CA PHE A 172 -16.662 -4.916 -0.860 1.00 0.00 C ATOM 53 C PHE A 172 -15.419 -4.287 -0.204 1.00 0.00 C ATOM 54 O PHE A 172 -14.962 -3.240 -0.630 1.00 0.00 O ATOM 55 CB PHE A 172 -16.697 -4.643 -2.370 1.00 0.00 C ATOM 56 CG PHE A 172 -16.296 -5.891 -3.126 1.00 0.00 C ATOM 57 CD1 PHE A 172 -17.270 -6.826 -3.501 1.00 0.00 C ATOM 58 CD2 PHE A 172 -14.952 -6.114 -3.454 1.00 0.00 C ATOM 59 CE1 PHE A 172 -16.901 -7.981 -4.201 1.00 0.00 C ATOM 60 CE2 PHE A 172 -14.583 -7.269 -4.154 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.558 -8.202 -4.529 1.00 0.00 C ATOM 0 H PHE A 172 -18.032 -3.304 -0.553 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.613 -5.986 -0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -17.698 -4.331 -2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -16.021 -3.824 -2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -18.306 -6.655 -3.250 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.200 -5.394 -3.167 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -17.653 -8.702 -4.488 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -13.547 -7.441 -4.405 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.274 -9.092 -5.071 1.00 0.00 H new ATOM 71 N PRO A 173 -14.907 -4.945 0.817 1.00 0.00 N ATOM 72 CA PRO A 173 -13.706 -4.440 1.533 1.00 0.00 C ATOM 73 C PRO A 173 -12.426 -4.887 0.804 1.00 0.00 C ATOM 74 O PRO A 173 -11.703 -5.750 1.269 1.00 0.00 O ATOM 75 CB PRO A 173 -13.831 -5.080 2.915 1.00 0.00 C ATOM 76 CG PRO A 173 -14.653 -6.316 2.722 1.00 0.00 C ATOM 77 CD PRO A 173 -15.381 -6.206 1.407 1.00 0.00 C ATOM 0 HA PRO A 173 -13.646 -3.353 1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -12.850 -5.323 3.323 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.309 -4.399 3.619 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.015 -7.200 2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -15.364 -6.430 3.540 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.158 -7.054 0.759 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.461 -6.193 1.553 1.00 0.00 H new ATOM 85 N PHE A 174 -12.152 -4.300 -0.337 1.00 0.00 N ATOM 86 CA PHE A 174 -10.927 -4.671 -1.118 1.00 0.00 C ATOM 87 C PHE A 174 -9.824 -3.615 -0.951 1.00 0.00 C ATOM 88 O PHE A 174 -8.649 -3.931 -0.999 1.00 0.00 O ATOM 89 CB PHE A 174 -11.381 -4.810 -2.585 1.00 0.00 C ATOM 90 CG PHE A 174 -11.718 -3.465 -3.199 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.716 -2.709 -3.819 1.00 0.00 C ATOM 92 CD2 PHE A 174 -13.029 -2.974 -3.147 1.00 0.00 C ATOM 93 CE1 PHE A 174 -11.022 -1.467 -4.386 1.00 0.00 C ATOM 94 CE2 PHE A 174 -13.336 -1.732 -3.713 1.00 0.00 C ATOM 95 CZ PHE A 174 -12.332 -0.979 -4.333 1.00 0.00 C ATOM 0 H PHE A 174 -12.728 -3.575 -0.764 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.492 -5.605 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -10.592 -5.288 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -12.253 -5.462 -2.636 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -9.705 -3.085 -3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -13.804 -3.555 -2.669 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.248 -0.886 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -14.347 -1.354 -3.672 1.00 0.00 H new ATOM 0 HZ PHE A 174 -12.569 -0.021 -4.771 1.00 0.00 H new ATOM 105 N SER A 175 -10.200 -2.374 -0.752 1.00 0.00 N ATOM 106 CA SER A 175 -9.194 -1.274 -0.572 1.00 0.00 C ATOM 107 C SER A 175 -8.348 -1.516 0.682 1.00 0.00 C ATOM 108 O SER A 175 -7.179 -1.182 0.714 1.00 0.00 O ATOM 109 CB SER A 175 -10.000 0.024 -0.447 1.00 0.00 C ATOM 110 OG SER A 175 -11.007 -0.133 0.550 1.00 0.00 O ATOM 0 H SER A 175 -11.173 -2.071 -0.706 1.00 0.00 H new ATOM 0 HA SER A 175 -8.501 -1.227 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.339 0.850 -0.184 1.00 0.00 H new ATOM 0 HB3 SER A 175 -10.457 0.274 -1.404 1.00 0.00 H new ATOM 0 HG SER A 175 -11.520 0.698 0.630 1.00 0.00 H new ATOM 116 N ILE A 176 -8.933 -2.102 1.698 1.00 0.00 N ATOM 117 CA ILE A 176 -8.181 -2.394 2.965 1.00 0.00 C ATOM 118 C ILE A 176 -7.064 -3.400 2.647 1.00 0.00 C ATOM 119 O ILE A 176 -5.962 -3.287 3.148 1.00 0.00 O ATOM 120 CB ILE A 176 -9.201 -2.995 3.953 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.399 -2.048 4.158 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.532 -3.249 5.309 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.928 -0.633 4.511 1.00 0.00 C ATOM 0 H ILE A 176 -9.910 -2.395 1.706 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.725 -1.502 3.395 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.560 -3.934 3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.003 -2.018 3.251 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -11.038 -2.431 4.954 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.260 -3.673 6.000 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -7.704 -3.946 5.181 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.156 -2.308 5.711 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -10.794 0.015 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.345 -0.663 5.432 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.310 -0.243 3.703 1.00 0.00 H new ATOM 135 N PHE A 177 -7.351 -4.366 1.800 1.00 0.00 N ATOM 136 CA PHE A 177 -6.333 -5.388 1.408 1.00 0.00 C ATOM 137 C PHE A 177 -5.269 -4.735 0.517 1.00 0.00 C ATOM 138 O PHE A 177 -4.118 -5.120 0.556 1.00 0.00 O ATOM 139 CB PHE A 177 -7.101 -6.466 0.630 1.00 0.00 C ATOM 140 CG PHE A 177 -7.774 -7.414 1.596 1.00 0.00 C ATOM 141 CD1 PHE A 177 -9.019 -7.086 2.149 1.00 0.00 C ATOM 142 CD2 PHE A 177 -7.155 -8.621 1.937 1.00 0.00 C ATOM 143 CE1 PHE A 177 -9.641 -7.965 3.043 1.00 0.00 C ATOM 144 CE2 PHE A 177 -7.777 -9.500 2.832 1.00 0.00 C ATOM 145 CZ PHE A 177 -9.020 -9.172 3.384 1.00 0.00 C ATOM 0 H PHE A 177 -8.263 -4.487 1.360 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.823 -5.814 2.272 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.846 -6.000 -0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.418 -7.016 -0.017 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -9.499 -6.155 1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -6.196 -8.875 1.510 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -10.600 -7.712 3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -7.297 -10.431 3.096 1.00 0.00 H new ATOM 0 HZ PHE A 177 -9.500 -9.850 4.073 1.00 0.00 H new ATOM 155 N LEU A 178 -5.641 -3.747 -0.273 1.00 0.00 N ATOM 156 CA LEU A 178 -4.658 -3.053 -1.162 1.00 0.00 C ATOM 157 C LEU A 178 -3.651 -2.296 -0.297 1.00 0.00 C ATOM 158 O LEU A 178 -2.462 -2.346 -0.536 1.00 0.00 O ATOM 159 CB LEU A 178 -5.469 -2.082 -2.031 1.00 0.00 C ATOM 160 CG LEU A 178 -5.962 -2.794 -3.294 1.00 0.00 C ATOM 161 CD1 LEU A 178 -7.028 -1.939 -3.985 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.786 -3.008 -4.252 1.00 0.00 C ATOM 0 H LEU A 178 -6.595 -3.392 -0.336 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.104 -3.752 -1.788 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.318 -1.698 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.854 -1.225 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.391 -3.758 -3.019 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.377 -2.448 -4.883 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.867 -1.785 -3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.600 -0.974 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -5.137 -3.515 -5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.357 -2.043 -4.523 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -4.026 -3.619 -3.764 1.00 0.00 H new ATOM 174 N LEU A 179 -4.132 -1.613 0.713 1.00 0.00 N ATOM 175 CA LEU A 179 -3.218 -0.856 1.623 1.00 0.00 C ATOM 176 C LEU A 179 -2.432 -1.862 2.471 1.00 0.00 C ATOM 177 O LEU A 179 -1.238 -1.719 2.648 1.00 0.00 O ATOM 178 CB LEU A 179 -4.115 0.029 2.494 1.00 0.00 C ATOM 179 CG LEU A 179 -3.266 1.110 3.173 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.151 2.334 2.261 1.00 0.00 C ATOM 181 CD2 LEU A 179 -3.925 1.518 4.495 1.00 0.00 C ATOM 0 H LEU A 179 -5.123 -1.547 0.947 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.498 -0.241 1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -4.890 0.491 1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.621 -0.577 3.246 1.00 0.00 H new ATOM 0 HG LEU A 179 -2.269 0.714 3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.546 3.097 2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.679 2.045 1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -4.145 2.733 2.060 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.323 2.287 4.980 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -4.923 1.909 4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -3.998 0.649 5.149 1.00 0.00 H new ATOM 193 N ALA A 180 -3.095 -2.886 2.977 1.00 0.00 N ATOM 194 CA ALA A 180 -2.386 -3.920 3.796 1.00 0.00 C ATOM 195 C ALA A 180 -1.310 -4.565 2.914 1.00 0.00 C ATOM 196 O ALA A 180 -0.184 -4.754 3.341 1.00 0.00 O ATOM 197 CB ALA A 180 -3.450 -4.947 4.200 1.00 0.00 C ATOM 0 H ALA A 180 -4.095 -3.045 2.855 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.905 -3.507 4.683 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.990 -5.730 4.802 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.230 -4.454 4.780 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.888 -5.388 3.305 1.00 0.00 H new ATOM 203 N LEU A 181 -1.657 -4.878 1.680 1.00 0.00 N ATOM 204 CA LEU A 181 -0.668 -5.490 0.737 1.00 0.00 C ATOM 205 C LEU A 181 0.418 -4.451 0.422 1.00 0.00 C ATOM 206 O LEU A 181 1.592 -4.771 0.421 1.00 0.00 O ATOM 207 CB LEU A 181 -1.464 -5.863 -0.523 1.00 0.00 C ATOM 208 CG LEU A 181 -0.582 -6.658 -1.494 1.00 0.00 C ATOM 209 CD1 LEU A 181 -1.339 -7.897 -1.982 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.222 -5.780 -2.697 1.00 0.00 C ATOM 0 H LEU A 181 -2.588 -4.733 1.289 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.175 -6.370 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.338 -6.454 -0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.831 -4.960 -1.010 1.00 0.00 H new ATOM 0 HG LEU A 181 0.329 -6.966 -0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.710 -8.460 -2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.596 -8.526 -1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -2.251 -7.588 -2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.405 -6.346 -3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.134 -5.470 -3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.320 -4.898 -2.355 1.00 0.00 H new ATOM 222 N LEU A 182 0.030 -3.212 0.169 1.00 0.00 N ATOM 223 CA LEU A 182 1.035 -2.138 -0.134 1.00 0.00 C ATOM 224 C LEU A 182 1.973 -1.946 1.070 1.00 0.00 C ATOM 225 O LEU A 182 3.153 -1.695 0.896 1.00 0.00 O ATOM 226 CB LEU A 182 0.223 -0.863 -0.399 1.00 0.00 C ATOM 227 CG LEU A 182 1.157 0.281 -0.816 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.922 0.636 -2.286 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.877 1.509 0.055 1.00 0.00 C ATOM 0 H LEU A 182 -0.942 -2.903 0.161 1.00 0.00 H new ATOM 0 HA LEU A 182 1.657 -2.392 -0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.512 -1.047 -1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.331 -0.582 0.497 1.00 0.00 H new ATOM 0 HG LEU A 182 2.192 -0.035 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.588 1.449 -2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.123 -0.237 -2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.113 0.949 -2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.540 2.323 -0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.160 1.819 -0.076 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.051 1.260 1.102 1.00 0.00 H new ATOM 241 N SER A 183 1.461 -2.072 2.278 1.00 0.00 N ATOM 242 CA SER A 183 2.317 -1.913 3.502 1.00 0.00 C ATOM 243 C SER A 183 3.445 -2.955 3.471 1.00 0.00 C ATOM 244 O SER A 183 4.572 -2.673 3.830 1.00 0.00 O ATOM 245 CB SER A 183 1.384 -2.149 4.698 1.00 0.00 C ATOM 246 OG SER A 183 1.891 -1.474 5.845 1.00 0.00 O ATOM 0 H SER A 183 0.480 -2.279 2.467 1.00 0.00 H new ATOM 0 HA SER A 183 2.782 -0.929 3.561 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.382 -1.789 4.466 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.300 -3.217 4.900 1.00 0.00 H new ATOM 0 HG SER A 183 1.292 -1.626 6.605 1.00 0.00 H new ATOM 252 N CYS A 184 3.128 -4.147 3.028 1.00 0.00 N ATOM 253 CA CYS A 184 4.143 -5.246 2.937 1.00 0.00 C ATOM 254 C CYS A 184 5.161 -4.962 1.818 1.00 0.00 C ATOM 255 O CYS A 184 6.256 -5.487 1.841 1.00 0.00 O ATOM 256 CB CYS A 184 3.347 -6.520 2.625 1.00 0.00 C ATOM 257 SG CYS A 184 4.228 -7.961 3.276 1.00 0.00 S ATOM 0 H CYS A 184 2.192 -4.410 2.720 1.00 0.00 H new ATOM 0 HA CYS A 184 4.712 -5.339 3.862 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.353 -6.458 3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.210 -6.621 1.548 1.00 0.00 H new ATOM 0 HG CYS A 184 3.551 -9.039 3.012 1.00 0.00 H new ATOM 263 N ILE A 185 4.817 -4.142 0.844 1.00 0.00 N ATOM 264 CA ILE A 185 5.768 -3.824 -0.273 1.00 0.00 C ATOM 265 C ILE A 185 6.681 -2.656 0.120 1.00 0.00 C ATOM 266 O ILE A 185 7.824 -2.592 -0.291 1.00 0.00 O ATOM 267 CB ILE A 185 4.901 -3.441 -1.486 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.910 -4.567 -1.827 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.791 -3.175 -2.706 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.636 -5.913 -1.933 1.00 0.00 C ATOM 0 H ILE A 185 3.911 -3.678 0.777 1.00 0.00 H new ATOM 0 HA ILE A 185 6.409 -4.676 -0.500 1.00 0.00 H new ATOM 0 HB ILE A 185 4.344 -2.540 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 185 3.138 -4.624 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.408 -4.344 -2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 185 5.168 -2.905 -3.559 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.477 -2.358 -2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 185 6.361 -4.073 -2.943 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.917 -6.696 -2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 185 5.391 -5.858 -2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.117 -6.143 -0.982 1.00 0.00 H new ATOM 282 N THR A 186 6.177 -1.746 0.910 1.00 0.00 N ATOM 283 CA THR A 186 6.987 -0.564 1.353 1.00 0.00 C ATOM 284 C THR A 186 7.966 -0.958 2.479 1.00 0.00 C ATOM 285 O THR A 186 8.978 -0.308 2.662 1.00 0.00 O ATOM 286 CB THR A 186 5.960 0.479 1.825 1.00 0.00 C ATOM 287 OG1 THR A 186 5.019 0.720 0.785 1.00 0.00 O ATOM 288 CG2 THR A 186 6.663 1.796 2.171 1.00 0.00 C ATOM 0 H THR A 186 5.225 -1.768 1.275 1.00 0.00 H new ATOM 0 HA THR A 186 7.608 -0.168 0.550 1.00 0.00 H new ATOM 0 HB THR A 186 5.453 0.097 2.711 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.347 0.007 0.780 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.925 2.526 2.504 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.387 1.624 2.967 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.177 2.177 1.289 1.00 0.00 H new ATOM 296 N VAL A 187 7.683 -2.006 3.227 1.00 0.00 N ATOM 297 CA VAL A 187 8.603 -2.436 4.336 1.00 0.00 C ATOM 298 C VAL A 187 10.017 -2.751 3.792 1.00 0.00 C ATOM 299 O VAL A 187 10.980 -2.195 4.292 1.00 0.00 O ATOM 300 CB VAL A 187 7.941 -3.673 4.977 1.00 0.00 C ATOM 301 CG1 VAL A 187 8.966 -4.483 5.782 1.00 0.00 C ATOM 302 CG2 VAL A 187 6.819 -3.223 5.919 1.00 0.00 C ATOM 0 H VAL A 187 6.850 -2.584 3.115 1.00 0.00 H new ATOM 0 HA VAL A 187 8.743 -1.647 5.075 1.00 0.00 H new ATOM 0 HB VAL A 187 7.539 -4.298 4.180 1.00 0.00 H new ATOM 0 HG11 VAL A 187 8.477 -5.351 6.225 1.00 0.00 H new ATOM 0 HG12 VAL A 187 9.767 -4.816 5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 187 9.383 -3.859 6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 187 6.351 -4.097 6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.234 -2.587 6.701 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.073 -2.664 5.355 1.00 0.00 H new ATOM 312 N PRO A 188 10.117 -3.621 2.799 1.00 0.00 N ATOM 313 CA PRO A 188 11.453 -3.973 2.226 1.00 0.00 C ATOM 314 C PRO A 188 12.104 -2.802 1.466 1.00 0.00 C ATOM 315 O PRO A 188 13.291 -2.837 1.200 1.00 0.00 O ATOM 316 CB PRO A 188 11.154 -5.148 1.295 1.00 0.00 C ATOM 317 CG PRO A 188 9.718 -4.987 0.929 1.00 0.00 C ATOM 318 CD PRO A 188 9.040 -4.358 2.114 1.00 0.00 C ATOM 0 HA PRO A 188 12.175 -4.219 3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.792 -5.125 0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.331 -6.102 1.792 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.612 -4.360 0.044 1.00 0.00 H new ATOM 0 HG3 PRO A 188 9.268 -5.951 0.692 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.236 -3.691 1.805 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.597 -5.111 2.765 1.00 0.00 H new ATOM 326 N VAL A 189 11.357 -1.776 1.126 1.00 0.00 N ATOM 327 CA VAL A 189 11.949 -0.607 0.390 1.00 0.00 C ATOM 328 C VAL A 189 13.004 0.076 1.269 1.00 0.00 C ATOM 329 O VAL A 189 14.075 0.424 0.804 1.00 0.00 O ATOM 330 CB VAL A 189 10.782 0.340 0.063 1.00 0.00 C ATOM 331 CG1 VAL A 189 11.311 1.655 -0.522 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.859 -0.321 -0.967 1.00 0.00 C ATOM 0 H VAL A 189 10.360 -1.696 1.326 1.00 0.00 H new ATOM 0 HA VAL A 189 12.451 -0.913 -0.528 1.00 0.00 H new ATOM 0 HB VAL A 189 10.234 0.547 0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 189 10.474 2.315 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 189 11.968 2.137 0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.868 1.449 -1.436 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.032 0.350 -1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 189 10.421 -0.532 -1.877 1.00 0.00 H new ATOM 0 HG23 VAL A 189 9.467 -1.253 -0.559 1.00 0.00 H new ATOM 342 N SER A 190 12.711 0.255 2.533 1.00 0.00 N ATOM 343 CA SER A 190 13.689 0.904 3.467 1.00 0.00 C ATOM 344 C SER A 190 14.908 -0.002 3.669 1.00 0.00 C ATOM 345 O SER A 190 16.016 0.473 3.830 1.00 0.00 O ATOM 346 CB SER A 190 12.949 1.118 4.790 1.00 0.00 C ATOM 347 OG SER A 190 12.193 2.318 4.708 1.00 0.00 O ATOM 0 H SER A 190 11.829 -0.022 2.964 1.00 0.00 H new ATOM 0 HA SER A 190 14.053 1.851 3.067 1.00 0.00 H new ATOM 0 HB2 SER A 190 12.292 0.273 4.995 1.00 0.00 H new ATOM 0 HB3 SER A 190 13.660 1.177 5.614 1.00 0.00 H new ATOM 0 HG SER A 190 11.715 2.461 5.551 1.00 0.00 H new ATOM 353 N ALA A 191 14.704 -1.299 3.650 1.00 0.00 N ATOM 354 CA ALA A 191 15.839 -2.263 3.827 1.00 0.00 C ATOM 355 C ALA A 191 16.735 -2.314 2.576 1.00 0.00 C ATOM 356 O ALA A 191 17.831 -2.841 2.626 1.00 0.00 O ATOM 357 CB ALA A 191 15.184 -3.623 4.082 1.00 0.00 C ATOM 0 H ALA A 191 13.791 -1.735 3.518 1.00 0.00 H new ATOM 0 HA ALA A 191 16.488 -1.963 4.650 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.957 -4.379 4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.566 -3.567 4.978 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.562 -3.893 3.229 1.00 0.00 H new ATOM 363 N ALA A 192 16.283 -1.774 1.465 1.00 0.00 N ATOM 364 CA ALA A 192 17.101 -1.782 0.206 1.00 0.00 C ATOM 365 C ALA A 192 18.318 -0.840 0.304 1.00 0.00 C ATOM 366 O ALA A 192 19.270 -0.996 -0.440 1.00 0.00 O ATOM 367 CB ALA A 192 16.148 -1.313 -0.897 1.00 0.00 C ATOM 0 H ALA A 192 15.372 -1.323 1.377 1.00 0.00 H new ATOM 0 HA ALA A 192 17.508 -2.774 0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 192 16.676 -1.293 -1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 192 15.304 -1.999 -0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.785 -0.312 -0.663 1.00 0.00 H new ATOM 373 N GLN A 193 18.304 0.127 1.202 1.00 0.00 N ATOM 374 CA GLN A 193 19.469 1.073 1.339 1.00 0.00 C ATOM 375 C GLN A 193 20.776 0.330 1.696 1.00 0.00 C ATOM 376 O GLN A 193 21.855 0.830 1.432 1.00 0.00 O ATOM 377 CB GLN A 193 19.084 2.044 2.462 1.00 0.00 C ATOM 378 CG GLN A 193 18.089 3.082 1.929 1.00 0.00 C ATOM 379 CD GLN A 193 17.542 3.924 3.087 1.00 0.00 C ATOM 380 OE1 GLN A 193 17.875 5.085 3.219 1.00 0.00 O ATOM 381 NE2 GLN A 193 16.710 3.389 3.941 1.00 0.00 N ATOM 0 H GLN A 193 17.534 0.302 1.847 1.00 0.00 H new ATOM 0 HA GLN A 193 19.662 1.586 0.397 1.00 0.00 H new ATOM 0 HB2 GLN A 193 18.642 1.496 3.294 1.00 0.00 H new ATOM 0 HB3 GLN A 193 19.974 2.543 2.846 1.00 0.00 H new ATOM 0 HG2 GLN A 193 18.579 3.727 1.199 1.00 0.00 H new ATOM 0 HG3 GLN A 193 17.270 2.582 1.413 1.00 0.00 H new ATOM 0 HE21 GLN A 193 16.427 2.415 3.835 1.00 0.00 H new ATOM 0 HE22 GLN A 193 16.344 3.946 4.713 1.00 0.00 H new ATOM 390 N VAL A 194 20.685 -0.847 2.287 1.00 0.00 N ATOM 391 CA VAL A 194 21.910 -1.636 2.667 1.00 0.00 C ATOM 392 C VAL A 194 22.888 -1.778 1.485 1.00 0.00 C ATOM 393 O VAL A 194 24.092 -1.720 1.656 1.00 0.00 O ATOM 394 CB VAL A 194 21.390 -3.008 3.144 1.00 0.00 C ATOM 395 CG1 VAL A 194 20.664 -3.756 2.016 1.00 0.00 C ATOM 396 CG2 VAL A 194 22.568 -3.857 3.621 1.00 0.00 C ATOM 0 H VAL A 194 19.802 -1.299 2.524 1.00 0.00 H new ATOM 0 HA VAL A 194 22.478 -1.132 3.449 1.00 0.00 H new ATOM 0 HB VAL A 194 20.684 -2.838 3.957 1.00 0.00 H new ATOM 0 HG11 VAL A 194 20.311 -4.718 2.386 1.00 0.00 H new ATOM 0 HG12 VAL A 194 19.815 -3.164 1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 194 21.351 -3.917 1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 194 22.204 -4.827 3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 194 23.270 -3.999 2.800 1.00 0.00 H new ATOM 0 HG23 VAL A 194 23.071 -3.351 4.445 1.00 0.00 H new ATOM 406 N LYS A 195 22.364 -1.957 0.302 1.00 0.00 N ATOM 407 CA LYS A 195 23.219 -2.099 -0.915 1.00 0.00 C ATOM 408 C LYS A 195 23.358 -0.730 -1.599 1.00 0.00 C ATOM 409 O LYS A 195 22.342 -0.117 -1.891 1.00 0.00 O ATOM 410 CB LYS A 195 22.480 -3.098 -1.821 1.00 0.00 C ATOM 411 CG LYS A 195 23.475 -3.960 -2.615 1.00 0.00 C ATOM 412 CD LYS A 195 24.393 -3.092 -3.490 1.00 0.00 C ATOM 413 CE LYS A 195 23.568 -2.304 -4.519 1.00 0.00 C ATOM 414 NZ LYS A 195 24.299 -1.017 -4.721 1.00 0.00 N ATOM 415 OXT LYS A 195 24.482 -0.314 -1.824 1.00 0.00 O ATOM 0 H LYS A 195 21.361 -2.012 0.124 1.00 0.00 H new ATOM 0 HA LYS A 195 24.225 -2.451 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 195 21.840 -3.739 -1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 195 21.830 -2.558 -2.510 1.00 0.00 H new ATOM 0 HG2 LYS A 195 24.078 -4.551 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 195 22.929 -4.663 -3.244 1.00 0.00 H new ATOM 0 HD2 LYS A 195 24.957 -2.402 -2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 195 25.119 -3.723 -4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 195 23.479 -2.855 -5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 195 22.555 -2.127 -4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 23.644 -0.300 -5.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 24.687 -0.692 -3.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 25.075 -1.161 -5.398 1.00 0.00 H new TER 429 LYS A 195