USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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 191 ASN : amide:sc= 0.148 K(o=1.1,f=-2.7!) USER MOD Set 1.2: A 198 THR OG1 : rot 114:sc= 0.902 USER MOD Single : A 179 MET CE :methyl -163:sc= -0.814 (180deg=-1.3) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot -170:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0.0167 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.393 K(o=-0.39,f=-7.5!) USER MOD Single : A 195 GLN : amide:sc= -0.689 X(o=-0.69,f=-0.81) USER MOD Single : A 196 THR OG1 : rot 121:sc= 1.22 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0133 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 10.657 2.414 -3.483 1.00 15.00 N ATOM 44 CA LEU A 173 9.489 1.730 -4.002 1.00 15.00 C ATOM 45 C LEU A 173 9.736 0.226 -3.949 1.00 15.00 C ATOM 46 O LEU A 173 10.375 -0.340 -4.836 1.00 15.00 O ATOM 47 CB LEU A 173 9.179 2.188 -5.437 1.00 15.00 C ATOM 48 CG LEU A 173 7.704 2.108 -5.876 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.198 0.673 -5.873 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.832 2.984 -4.987 1.00 15.00 C ATOM 0 HA LEU A 173 8.621 1.975 -3.390 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.513 3.220 -5.546 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.774 1.586 -6.124 1.00 15.00 H new ATOM 0 HG LEU A 173 7.643 2.479 -6.899 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.155 0.654 -6.188 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.795 0.075 -6.561 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.281 0.260 -4.868 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.794 2.914 -5.313 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.911 2.647 -3.954 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.165 4.019 -5.057 1.00 15.00 H new ATOM 62 N PRO A 174 9.300 -0.419 -2.857 1.00 15.00 N ATOM 63 CA PRO A 174 9.458 -1.865 -2.663 1.00 15.00 C ATOM 64 C PRO A 174 8.658 -2.663 -3.695 1.00 15.00 C ATOM 65 O PRO A 174 7.494 -2.362 -3.960 1.00 15.00 O ATOM 66 CB PRO A 174 8.936 -2.090 -1.230 1.00 15.00 C ATOM 67 CG PRO A 174 8.933 -0.740 -0.600 1.00 15.00 C ATOM 68 CD PRO A 174 8.633 0.216 -1.712 1.00 15.00 C ATOM 0 HA PRO A 174 10.486 -2.202 -2.793 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.936 -2.523 -1.239 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.577 -2.780 -0.681 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.182 -0.675 0.187 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.896 -0.519 -0.140 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.561 0.327 -1.876 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.029 1.211 -1.511 1.00 15.00 H new ATOM 76 N ALA A 175 9.269 -3.711 -4.244 1.00 15.00 N ATOM 77 CA ALA A 175 8.716 -4.389 -5.416 1.00 15.00 C ATOM 78 C ALA A 175 7.763 -5.527 -5.051 1.00 15.00 C ATOM 79 O ALA A 175 7.448 -6.374 -5.887 1.00 15.00 O ATOM 80 CB ALA A 175 9.844 -4.913 -6.291 1.00 15.00 C ATOM 0 H ALA A 175 10.143 -4.108 -3.899 1.00 15.00 H new ATOM 0 HA ALA A 175 8.130 -3.651 -5.964 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.425 -5.417 -7.162 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.467 -4.081 -6.618 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.450 -5.618 -5.721 1.00 15.00 H new ATOM 86 N GLY A 176 7.302 -5.542 -3.813 1.00 15.00 N ATOM 87 CA GLY A 176 6.239 -6.457 -3.431 1.00 15.00 C ATOM 88 C GLY A 176 5.009 -5.691 -3.009 1.00 15.00 C ATOM 89 O GLY A 176 4.076 -6.253 -2.437 1.00 15.00 O ATOM 0 H GLY A 176 7.641 -4.940 -3.063 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.997 -7.113 -4.268 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.576 -7.094 -2.614 1.00 15.00 H new ATOM 93 N TRP A 177 5.013 -4.397 -3.303 1.00 15.00 N ATOM 94 CA TRP A 177 4.008 -3.488 -2.782 1.00 15.00 C ATOM 95 C TRP A 177 3.264 -2.782 -3.915 1.00 15.00 C ATOM 96 O TRP A 177 3.863 -2.325 -4.891 1.00 15.00 O ATOM 97 CB TRP A 177 4.673 -2.474 -1.841 1.00 15.00 C ATOM 98 CG TRP A 177 5.413 -3.124 -0.700 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.512 -3.928 -0.792 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.118 -3.026 0.696 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.909 -4.341 0.450 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.073 -3.801 1.381 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.142 -2.363 1.431 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.078 -3.928 2.763 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.146 -2.487 2.805 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.109 -3.265 3.458 1.00 15.00 C ATOM 0 H TRP A 177 5.708 -3.954 -3.904 1.00 15.00 H new ATOM 0 HA TRP A 177 3.271 -4.061 -2.220 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.367 -1.858 -2.412 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.911 -1.806 -1.439 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.000 -4.200 -1.716 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.701 -4.953 0.647 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.394 -1.762 0.935 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.820 -4.528 3.269 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.393 -1.975 3.386 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.085 -3.342 4.535 1.00 15.00 H new ATOM 117 N GLU A 178 1.952 -2.702 -3.764 1.00 15.00 N ATOM 118 CA GLU A 178 1.077 -2.111 -4.758 1.00 15.00 C ATOM 119 C GLU A 178 0.691 -0.699 -4.337 1.00 15.00 C ATOM 120 O GLU A 178 0.371 -0.466 -3.170 1.00 15.00 O ATOM 121 CB GLU A 178 -0.184 -2.971 -4.903 1.00 15.00 C ATOM 122 CG GLU A 178 -1.042 -2.584 -6.092 1.00 15.00 C ATOM 123 CD GLU A 178 -0.281 -2.707 -7.393 1.00 15.00 C ATOM 124 OE1 GLU A 178 0.420 -1.745 -7.769 1.00 15.00 O1- ATOM 125 OE2 GLU A 178 -0.360 -3.779 -8.027 1.00 15.00 O ATOM 0 H GLU A 178 1.462 -3.049 -2.940 1.00 15.00 H new ATOM 0 HA GLU A 178 1.598 -2.065 -5.714 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.107 -4.017 -4.999 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.778 -2.888 -3.993 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.926 -3.221 -6.126 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -1.392 -1.559 -5.970 1.00 15.00 H new ATOM 132 N MET A 179 0.676 0.229 -5.290 1.00 15.00 N ATOM 133 CA MET A 179 0.336 1.610 -4.981 1.00 15.00 C ATOM 134 C MET A 179 -1.156 1.840 -5.116 1.00 15.00 C ATOM 135 O MET A 179 -1.686 1.923 -6.225 1.00 15.00 O ATOM 136 CB MET A 179 1.050 2.606 -5.896 1.00 15.00 C ATOM 137 CG MET A 179 2.550 2.434 -5.984 1.00 15.00 C ATOM 138 SD MET A 179 3.395 2.870 -4.455 1.00 15.00 S ATOM 139 CE MET A 179 3.094 4.636 -4.396 1.00 15.00 C ATOM 0 H MET A 179 0.893 0.051 -6.271 1.00 15.00 H new ATOM 0 HA MET A 179 0.660 1.777 -3.954 1.00 15.00 H new ATOM 0 HB2 MET A 179 0.630 2.520 -6.898 1.00 15.00 H new ATOM 0 HB3 MET A 179 0.835 3.616 -5.546 1.00 15.00 H new ATOM 0 HG2 MET A 179 2.778 1.398 -6.237 1.00 15.00 H new ATOM 0 HG3 MET A 179 2.935 3.052 -6.795 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.787 5.100 -3.695 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.241 5.063 -5.388 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.070 4.820 -4.070 1.00 15.00 H new ATOM 149 N ALA A 180 -1.836 1.916 -3.990 1.00 15.00 N ATOM 150 CA ALA A 180 -3.227 2.300 -3.986 1.00 15.00 C ATOM 151 C ALA A 180 -3.350 3.721 -3.464 1.00 15.00 C ATOM 152 O ALA A 180 -3.458 3.957 -2.259 1.00 15.00 O ATOM 153 CB ALA A 180 -4.053 1.333 -3.160 1.00 15.00 C ATOM 0 H ALA A 180 -1.446 1.717 -3.069 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.616 2.263 -5.004 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.098 1.644 -3.173 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.968 0.331 -3.580 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.688 1.328 -2.133 1.00 15.00 H new ATOM 159 N LYS A 181 -3.281 4.668 -4.384 1.00 15.00 N ATOM 160 CA LYS A 181 -3.286 6.075 -4.031 1.00 15.00 C ATOM 161 C LYS A 181 -4.694 6.649 -4.157 1.00 15.00 C ATOM 162 O LYS A 181 -5.190 6.867 -5.267 1.00 15.00 O ATOM 163 CB LYS A 181 -2.305 6.848 -4.924 1.00 15.00 C ATOM 164 CG LYS A 181 -0.862 6.339 -4.862 1.00 15.00 C ATOM 165 CD LYS A 181 0.067 7.190 -5.717 1.00 15.00 C ATOM 166 CE LYS A 181 -0.280 7.091 -7.197 1.00 15.00 C ATOM 167 NZ LYS A 181 0.660 7.877 -8.039 1.00 15.00 N1+ ATOM 0 H LYS A 181 -3.221 4.485 -5.386 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.966 6.178 -2.994 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.652 6.796 -5.956 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.320 7.899 -4.636 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.516 6.347 -3.828 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.825 5.304 -5.202 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.004 8.230 -5.397 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.098 6.871 -5.563 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.258 6.046 -7.506 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -1.297 7.449 -7.356 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.391 7.784 -9.039 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.621 8.878 -7.761 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 1.627 7.519 -7.906 1.00 15.00 H new ATOM 181 N THR A 182 -5.338 6.871 -3.020 1.00 15.00 N ATOM 182 CA THR A 182 -6.696 7.390 -2.993 1.00 15.00 C ATOM 183 C THR A 182 -6.682 8.922 -2.957 1.00 15.00 C ATOM 184 O THR A 182 -5.998 9.521 -2.122 1.00 15.00 O ATOM 185 CB THR A 182 -7.460 6.848 -1.764 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.434 5.414 -1.768 1.00 15.00 O ATOM 187 CG2 THR A 182 -8.901 7.333 -1.752 1.00 15.00 C ATOM 0 H THR A 182 -4.937 6.698 -2.098 1.00 15.00 H new ATOM 0 HA THR A 182 -7.204 7.059 -3.899 1.00 15.00 H new ATOM 0 HB THR A 182 -6.966 7.223 -0.867 1.00 15.00 H new ATOM 0 HG1 THR A 182 -8.047 5.074 -1.083 1.00 15.00 H new ATOM 0 HG21 THR A 182 -9.412 6.935 -0.875 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.918 8.422 -1.718 1.00 15.00 H new ATOM 0 HG23 THR A 182 -9.408 6.990 -2.654 1.00 15.00 H new ATOM 195 N SER A 183 -7.459 9.547 -3.848 1.00 15.00 N ATOM 196 CA SER A 183 -7.459 11.001 -4.015 1.00 15.00 C ATOM 197 C SER A 183 -7.916 11.739 -2.754 1.00 15.00 C ATOM 198 O SER A 183 -7.737 12.950 -2.636 1.00 15.00 O ATOM 199 CB SER A 183 -8.344 11.376 -5.201 1.00 15.00 C ATOM 200 OG SER A 183 -9.570 10.668 -5.149 1.00 15.00 O ATOM 0 H SER A 183 -8.103 9.060 -4.471 1.00 15.00 H new ATOM 0 HA SER A 183 -6.431 11.312 -4.203 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.536 12.449 -5.194 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.827 11.151 -6.134 1.00 15.00 H new ATOM 0 HG SER A 183 -10.127 10.921 -5.915 1.00 15.00 H new ATOM 206 N SER A 184 -8.526 11.011 -1.825 1.00 15.00 N ATOM 207 CA SER A 184 -8.917 11.580 -0.541 1.00 15.00 C ATOM 208 C SER A 184 -7.680 11.938 0.287 1.00 15.00 C ATOM 209 O SER A 184 -7.765 12.656 1.280 1.00 15.00 O ATOM 210 CB SER A 184 -9.789 10.587 0.229 1.00 15.00 C ATOM 211 OG SER A 184 -10.812 10.058 -0.599 1.00 15.00 O ATOM 0 H SER A 184 -8.760 10.025 -1.938 1.00 15.00 H new ATOM 0 HA SER A 184 -9.488 12.490 -0.726 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.170 9.775 0.612 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.235 11.082 1.092 1.00 15.00 H new ATOM 0 HG SER A 184 -11.355 9.425 -0.084 1.00 15.00 H new ATOM 217 N GLY A 185 -6.532 11.416 -0.127 1.00 15.00 N ATOM 218 CA GLY A 185 -5.308 11.616 0.619 1.00 15.00 C ATOM 219 C GLY A 185 -4.912 10.372 1.382 1.00 15.00 C ATOM 220 O GLY A 185 -4.015 10.406 2.227 1.00 15.00 O ATOM 0 H GLY A 185 -6.429 10.854 -0.972 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.506 11.895 -0.064 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.437 12.445 1.315 1.00 15.00 H new ATOM 224 N GLN A 186 -5.579 9.266 1.076 1.00 15.00 N ATOM 225 CA GLN A 186 -5.316 8.008 1.755 1.00 15.00 C ATOM 226 C GLN A 186 -4.341 7.169 0.945 1.00 15.00 C ATOM 227 O GLN A 186 -4.662 6.697 -0.145 1.00 15.00 O ATOM 228 CB GLN A 186 -6.619 7.240 2.011 1.00 15.00 C ATOM 229 CG GLN A 186 -7.586 8.003 2.904 1.00 15.00 C ATOM 230 CD GLN A 186 -8.774 7.182 3.385 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.295 7.427 4.472 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.219 6.214 2.592 1.00 15.00 N ATOM 0 H GLN A 186 -6.306 9.217 0.362 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.864 8.225 2.723 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.103 7.026 1.058 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.385 6.280 2.472 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.043 8.377 3.772 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.956 8.872 2.360 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.763 6.038 1.697 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.017 5.647 2.878 1.00 15.00 H new ATOM 241 N ARG A 187 -3.137 7.027 1.471 1.00 15.00 N ATOM 242 CA ARG A 187 -2.092 6.271 0.807 1.00 15.00 C ATOM 243 C ARG A 187 -1.850 4.946 1.528 1.00 15.00 C ATOM 244 O ARG A 187 -1.305 4.926 2.632 1.00 15.00 O ATOM 245 CB ARG A 187 -0.794 7.086 0.753 1.00 15.00 C ATOM 246 CG ARG A 187 -0.437 7.758 2.076 1.00 15.00 C ATOM 247 CD ARG A 187 0.956 8.365 2.044 1.00 15.00 C ATOM 248 NE ARG A 187 1.997 7.338 1.966 1.00 15.00 N ATOM 249 CZ ARG A 187 3.299 7.576 2.143 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.725 8.807 2.410 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.170 6.577 2.064 1.00 15.00 N ATOM 0 H ARG A 187 -2.858 7.430 2.365 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.416 6.060 -0.212 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.024 6.430 0.456 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.887 7.850 -0.019 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.167 8.536 2.297 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.496 7.027 2.882 1.00 15.00 H new ATOM 0 HD2 ARG A 187 1.041 9.034 1.188 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.109 8.970 2.938 1.00 15.00 H new ATOM 0 HE ARG A 187 1.709 6.381 1.764 1.00 15.00 H new ATOM 0 HH11 ARG A 187 3.056 9.574 2.480 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.720 8.984 2.544 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.844 5.630 1.868 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.165 6.756 2.199 1.00 15.00 H new ATOM 265 N TYR A 188 -2.280 3.844 0.930 1.00 15.00 N ATOM 266 CA TYR A 188 -2.061 2.539 1.522 1.00 15.00 C ATOM 267 C TYR A 188 -1.447 1.595 0.500 1.00 15.00 C ATOM 268 O TYR A 188 -1.809 1.612 -0.679 1.00 15.00 O ATOM 269 CB TYR A 188 -3.369 1.967 2.089 1.00 15.00 C ATOM 270 CG TYR A 188 -4.474 1.774 1.071 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.339 2.811 0.744 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.660 0.544 0.451 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.353 2.630 -0.176 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.672 0.355 -0.469 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.515 1.400 -0.781 1.00 15.00 C ATOM 276 OH TYR A 188 -7.525 1.210 -1.695 1.00 15.00 O ATOM 0 H TYR A 188 -2.779 3.830 0.041 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.362 2.647 2.352 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.155 1.007 2.558 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.730 2.632 2.874 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.216 3.774 1.217 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.002 -0.278 0.693 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.016 3.447 -0.421 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.803 -0.607 -0.942 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.498 0.288 -2.026 1.00 15.00 H new ATOM 286 N PHE A 189 -0.524 0.773 0.957 1.00 15.00 N ATOM 287 CA PHE A 189 0.203 -0.122 0.076 1.00 15.00 C ATOM 288 C PHE A 189 -0.223 -1.566 0.302 1.00 15.00 C ATOM 289 O PHE A 189 -0.405 -2.003 1.439 1.00 15.00 O ATOM 290 CB PHE A 189 1.712 0.015 0.303 1.00 15.00 C ATOM 291 CG PHE A 189 2.235 1.405 0.075 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.981 2.052 -1.118 1.00 15.00 C ATOM 293 CD2 PHE A 189 2.968 2.064 1.050 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.447 3.331 -1.345 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.437 3.346 0.831 1.00 15.00 C ATOM 296 CZ PHE A 189 3.177 3.981 -0.369 1.00 15.00 C ATOM 0 H PHE A 189 -0.258 0.705 1.939 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.029 0.154 -0.953 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.946 -0.288 1.324 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.234 -0.673 -0.362 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.409 1.550 -1.885 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.174 1.572 1.989 1.00 15.00 H new ATOM 0 HE1 PHE A 189 2.241 3.823 -2.284 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.006 3.851 1.597 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.543 4.982 -0.543 1.00 15.00 H new ATOM 306 N LEU A 190 -0.378 -2.302 -0.788 1.00 15.00 N ATOM 307 CA LEU A 190 -0.654 -3.730 -0.714 1.00 15.00 C ATOM 308 C LEU A 190 0.638 -4.528 -0.701 1.00 15.00 C ATOM 309 O LEU A 190 1.504 -4.299 -1.529 1.00 15.00 O ATOM 310 CB LEU A 190 -1.461 -4.206 -1.925 1.00 15.00 C ATOM 311 CG LEU A 190 -2.979 -4.167 -1.801 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.582 -5.121 -2.820 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.421 -4.542 -0.395 1.00 15.00 C ATOM 0 H LEU A 190 -0.317 -1.933 -1.737 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.220 -3.889 0.204 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.175 -3.598 -2.783 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.165 -5.231 -2.148 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.328 -3.153 -1.996 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.669 -5.100 -2.739 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.287 -4.815 -3.824 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.223 -6.132 -2.629 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.509 -4.506 -0.334 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.077 -5.550 -0.162 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.994 -3.839 0.320 1.00 15.00 H new ATOM 325 N ASN A 191 0.772 -5.489 0.191 1.00 15.00 N ATOM 326 CA ASN A 191 1.868 -6.424 0.075 1.00 15.00 C ATOM 327 C ASN A 191 1.382 -7.581 -0.780 1.00 15.00 C ATOM 328 O ASN A 191 0.633 -8.428 -0.300 1.00 15.00 O ATOM 329 CB ASN A 191 2.345 -6.955 1.439 1.00 15.00 C ATOM 330 CG ASN A 191 2.574 -5.880 2.493 1.00 15.00 C ATOM 331 OD1 ASN A 191 1.943 -4.825 2.487 1.00 15.00 O ATOM 332 ND2 ASN A 191 3.473 -6.155 3.425 1.00 15.00 N ATOM 0 H ASN A 191 0.151 -5.640 0.986 1.00 15.00 H new ATOM 0 HA ASN A 191 2.721 -5.914 -0.372 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.608 -7.664 1.816 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.274 -7.507 1.295 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.660 -5.482 4.168 1.00 15.00 H new ATOM 0 HD22 ASN A 191 3.979 -7.040 3.400 1.00 15.00 H new ATOM 339 N HIS A 192 1.770 -7.593 -2.057 1.00 15.00 N ATOM 340 CA HIS A 192 1.302 -8.616 -3.003 1.00 15.00 C ATOM 341 C HIS A 192 1.769 -10.002 -2.584 1.00 15.00 C ATOM 342 O HIS A 192 1.289 -11.013 -3.086 1.00 15.00 O ATOM 343 CB HIS A 192 1.793 -8.337 -4.430 1.00 15.00 C ATOM 344 CG HIS A 192 0.890 -7.466 -5.253 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.386 -7.836 -5.621 1.00 15.00 N ATOM 346 CD2 HIS A 192 1.098 -6.247 -5.807 1.00 15.00 C ATOM 347 CE1 HIS A 192 -0.921 -6.887 -6.367 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.043 -5.912 -6.496 1.00 15.00 N ATOM 0 H HIS A 192 2.407 -6.907 -2.463 1.00 15.00 H new ATOM 0 HA HIS A 192 0.213 -8.578 -2.991 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.775 -7.867 -4.375 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.924 -9.288 -4.946 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.994 -5.650 -5.723 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -1.911 -6.906 -6.799 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.187 -5.050 -7.021 1.00 15.00 H new ATOM 357 N ILE A 193 2.714 -10.029 -1.664 1.00 15.00 N ATOM 358 CA ILE A 193 3.280 -11.270 -1.173 1.00 15.00 C ATOM 359 C ILE A 193 2.491 -11.785 0.032 1.00 15.00 C ATOM 360 O ILE A 193 2.265 -12.984 0.171 1.00 15.00 O ATOM 361 CB ILE A 193 4.757 -11.064 -0.771 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.874 -9.846 0.155 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.623 -10.894 -2.010 1.00 15.00 C ATOM 364 CD1 ILE A 193 6.256 -9.597 0.701 1.00 15.00 C ATOM 0 H ILE A 193 3.110 -9.192 -1.236 1.00 15.00 H new ATOM 0 HA ILE A 193 3.224 -12.007 -1.974 1.00 15.00 H new ATOM 0 HB ILE A 193 5.111 -11.944 -0.234 1.00 15.00 H new ATOM 0 HG12 ILE A 193 4.549 -8.960 -0.391 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.186 -9.975 0.991 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.661 -10.750 -1.711 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.545 -11.785 -2.633 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.284 -10.025 -2.575 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.240 -8.717 1.344 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.580 -10.462 1.279 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.949 -9.431 -0.124 1.00 15.00 H new ATOM 376 N ASP A 194 2.048 -10.861 0.880 1.00 15.00 N ATOM 377 CA ASP A 194 1.395 -11.221 2.134 1.00 15.00 C ATOM 378 C ASP A 194 -0.125 -11.122 2.014 1.00 15.00 C ATOM 379 O ASP A 194 -0.854 -11.624 2.869 1.00 15.00 O ATOM 380 CB ASP A 194 1.906 -10.324 3.279 1.00 15.00 C ATOM 381 CG ASP A 194 1.924 -11.039 4.617 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.806 -11.897 4.825 1.00 15.00 O1- ATOM 383 OD2 ASP A 194 1.070 -10.738 5.471 1.00 15.00 O ATOM 0 H ASP A 194 2.130 -9.857 0.721 1.00 15.00 H new ATOM 0 HA ASP A 194 1.645 -12.257 2.361 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.912 -9.978 3.043 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.273 -9.439 3.352 1.00 15.00 H new ATOM 388 N GLN A 195 -0.585 -10.449 0.948 1.00 15.00 N ATOM 389 CA GLN A 195 -2.007 -10.132 0.753 1.00 15.00 C ATOM 390 C GLN A 195 -2.439 -9.281 1.945 1.00 15.00 C ATOM 391 O GLN A 195 -3.552 -9.376 2.457 1.00 15.00 O ATOM 392 CB GLN A 195 -2.840 -11.423 0.652 1.00 15.00 C ATOM 393 CG GLN A 195 -4.086 -11.307 -0.230 1.00 15.00 C ATOM 394 CD GLN A 195 -4.917 -10.062 0.026 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.682 -9.014 -0.573 1.00 15.00 O ATOM 396 NE2 GLN A 195 -5.905 -10.174 0.901 1.00 15.00 N ATOM 0 H GLN A 195 0.018 -10.110 0.198 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.165 -9.587 -0.178 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.207 -12.219 0.261 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.146 -11.722 1.654 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -3.779 -11.316 -1.276 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.711 -12.186 -0.073 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -6.067 -11.062 1.377 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -6.504 -9.373 1.099 1.00 15.00 H new ATOM 405 N THR A 196 -1.525 -8.423 2.351 1.00 15.00 N ATOM 406 CA THR A 196 -1.678 -7.629 3.548 1.00 15.00 C ATOM 407 C THR A 196 -1.738 -6.146 3.201 1.00 15.00 C ATOM 408 O THR A 196 -0.961 -5.658 2.381 1.00 15.00 O ATOM 409 CB THR A 196 -0.516 -7.944 4.515 1.00 15.00 C ATOM 410 OG1 THR A 196 -0.870 -9.060 5.338 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.131 -6.767 5.389 1.00 15.00 C ATOM 0 H THR A 196 -0.650 -8.258 1.854 1.00 15.00 H new ATOM 0 HA THR A 196 -2.617 -7.880 4.041 1.00 15.00 H new ATOM 0 HB THR A 196 0.354 -8.178 3.902 1.00 15.00 H new ATOM 0 HG1 THR A 196 -0.216 -9.779 5.213 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.691 -7.054 6.045 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.181 -5.933 4.760 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.988 -6.466 5.992 1.00 15.00 H new ATOM 419 N THR A 197 -2.690 -5.448 3.799 1.00 15.00 N ATOM 420 CA THR A 197 -2.893 -4.038 3.526 1.00 15.00 C ATOM 421 C THR A 197 -2.159 -3.174 4.553 1.00 15.00 C ATOM 422 O THR A 197 -2.324 -3.349 5.762 1.00 15.00 O ATOM 423 CB THR A 197 -4.392 -3.709 3.532 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.153 -4.927 3.521 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.760 -2.874 2.317 1.00 15.00 C ATOM 0 H THR A 197 -3.338 -5.841 4.482 1.00 15.00 H new ATOM 0 HA THR A 197 -2.485 -3.818 2.539 1.00 15.00 H new ATOM 0 HB THR A 197 -4.619 -3.139 4.433 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.110 -4.715 3.527 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.827 -2.651 2.339 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.194 -1.943 2.331 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.524 -3.429 1.409 1.00 15.00 H new ATOM 433 N THR A 198 -1.354 -2.245 4.059 1.00 15.00 N ATOM 434 CA THR A 198 -0.473 -1.447 4.902 1.00 15.00 C ATOM 435 C THR A 198 -0.815 0.054 4.821 1.00 15.00 C ATOM 436 O THR A 198 -0.839 0.625 3.733 1.00 15.00 O ATOM 437 CB THR A 198 0.985 -1.673 4.445 1.00 15.00 C ATOM 438 OG1 THR A 198 1.317 -3.065 4.543 1.00 15.00 O ATOM 439 CG2 THR A 198 1.970 -0.863 5.265 1.00 15.00 C ATOM 0 H THR A 198 -1.292 -2.023 3.065 1.00 15.00 H new ATOM 0 HA THR A 198 -0.604 -1.760 5.938 1.00 15.00 H new ATOM 0 HB THR A 198 1.057 -1.341 3.409 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.472 -3.428 3.646 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.983 -1.053 4.909 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.742 0.198 5.163 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.894 -1.151 6.314 1.00 15.00 H new ATOM 447 N TRP A 199 -1.083 0.688 5.970 1.00 15.00 N ATOM 448 CA TRP A 199 -1.329 2.137 6.014 1.00 15.00 C ATOM 449 C TRP A 199 -0.024 2.905 6.195 1.00 15.00 C ATOM 450 O TRP A 199 0.058 4.100 5.909 1.00 15.00 O ATOM 451 CB TRP A 199 -2.258 2.513 7.176 1.00 15.00 C ATOM 452 CG TRP A 199 -3.726 2.437 6.881 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.636 1.608 7.471 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.461 3.240 5.947 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.891 1.852 6.968 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.809 2.842 6.026 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.112 4.256 5.051 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.805 3.422 5.245 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.103 4.830 4.277 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.435 4.412 4.379 1.00 15.00 C ATOM 0 H TRP A 199 -1.135 0.224 6.877 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.797 2.402 5.066 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.040 1.857 8.019 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.021 3.529 7.493 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.403 0.869 8.223 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.746 1.373 7.251 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.087 4.586 4.966 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.833 3.101 5.321 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.845 5.615 3.581 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.186 4.882 3.761 1.00 15.00 H new ATOM 471 N GLN A 200 0.977 2.208 6.702 1.00 15.00 N ATOM 472 CA GLN A 200 2.225 2.833 7.115 1.00 15.00 C ATOM 473 C GLN A 200 3.299 2.688 6.045 1.00 15.00 C ATOM 474 O GLN A 200 3.312 1.721 5.293 1.00 15.00 O ATOM 475 CB GLN A 200 2.686 2.208 8.433 1.00 15.00 C ATOM 476 CG GLN A 200 2.817 0.696 8.378 1.00 15.00 C ATOM 477 CD GLN A 200 2.727 0.058 9.749 1.00 15.00 C ATOM 478 OE1 GLN A 200 1.640 -0.303 10.206 1.00 15.00 O ATOM 479 NE2 GLN A 200 3.857 -0.082 10.415 1.00 15.00 N ATOM 0 H GLN A 200 0.950 1.198 6.839 1.00 15.00 H new ATOM 0 HA GLN A 200 2.054 3.900 7.258 1.00 15.00 H new ATOM 0 HB2 GLN A 200 3.648 2.637 8.712 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.979 2.474 9.218 1.00 15.00 H new ATOM 0 HG2 GLN A 200 2.033 0.289 7.739 1.00 15.00 H new ATOM 0 HG3 GLN A 200 3.770 0.433 7.920 1.00 15.00 H new ATOM 0 HE21 GLN A 200 4.735 0.230 10.001 1.00 15.00 H new ATOM 0 HE22 GLN A 200 3.853 -0.502 11.344 1.00 15.00 H new ATOM 488 N ASP A 201 4.198 3.655 5.986 1.00 15.00 N ATOM 489 CA ASP A 201 5.283 3.635 5.009 1.00 15.00 C ATOM 490 C ASP A 201 6.318 2.562 5.380 1.00 15.00 C ATOM 491 O ASP A 201 7.015 2.689 6.390 1.00 15.00 O ATOM 492 CB ASP A 201 5.931 5.020 4.936 1.00 15.00 C ATOM 493 CG ASP A 201 6.951 5.134 3.828 1.00 15.00 C ATOM 494 OD1 ASP A 201 8.072 4.631 4.002 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 6.640 5.745 2.781 1.00 15.00 O ATOM 0 H ASP A 201 4.202 4.467 6.603 1.00 15.00 H new ATOM 0 HA ASP A 201 4.880 3.385 4.027 1.00 15.00 H new ATOM 0 HB2 ASP A 201 5.155 5.771 4.788 1.00 15.00 H new ATOM 0 HB3 ASP A 201 6.411 5.242 5.889 1.00 15.00 H new ATOM 500 N PRO A 202 6.399 1.477 4.576 1.00 15.00 N ATOM 501 CA PRO A 202 7.240 0.302 4.862 1.00 15.00 C ATOM 502 C PRO A 202 8.714 0.600 5.146 1.00 15.00 C ATOM 503 O PRO A 202 9.318 -0.049 5.998 1.00 15.00 O ATOM 504 CB PRO A 202 7.128 -0.565 3.601 1.00 15.00 C ATOM 505 CG PRO A 202 6.415 0.264 2.584 1.00 15.00 C ATOM 506 CD PRO A 202 5.618 1.283 3.346 1.00 15.00 C ATOM 0 HA PRO A 202 6.887 -0.170 5.779 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.115 -0.858 3.242 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.579 -1.483 3.808 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.124 0.749 1.913 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.764 -0.355 1.967 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.514 2.212 2.786 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.611 0.926 3.562 1.00 15.00 H new