USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 211 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 198 CYS SG : rot 177:sc= 0.404 USER MOD Set 1.2: A 201 CYS SG : rot -97:sc= -0.163 USER MOD Set 1.3: A 214 HIS : no HE2:sc= 0.142 K(o=-1.3,f=-9.2) USER MOD Set 1.4: A 218 HIS : no HE2:sc= -1.68 K(o=-1.3,f=-4.1) USER MOD Set 2.1: A 200 GLN : amide:sc= -0.841 K(o=-0.84,f=-1.6!) USER MOD Set 2.2: A 219 THR OG1 : rot 180:sc= 0 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 196 TYR OH : rot 180:sc= 0 USER MOD Single : A 203 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 206 SER OG : rot 180:sc= 0 USER MOD Single : A 207 GLN : amide:sc= -0.0304 X(o=-0.03,f=0) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 SER OG : rot 180:sc= -0.66 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 194 -4.148 6.844 -1.886 1.00 0.00 N ATOM 89 CA LYS A 194 -4.952 5.641 -2.064 1.00 0.00 C ATOM 90 C LYS A 194 -5.404 5.084 -0.718 1.00 0.00 C ATOM 91 O LYS A 194 -4.777 5.313 0.317 1.00 0.00 O ATOM 92 CB LYS A 194 -4.155 4.579 -2.826 1.00 0.00 C ATOM 93 CG LYS A 194 -3.894 4.939 -4.278 1.00 0.00 C ATOM 94 CD LYS A 194 -5.146 4.781 -5.125 1.00 0.00 C ATOM 95 CE LYS A 194 -4.902 5.206 -6.565 1.00 0.00 C ATOM 96 NZ LYS A 194 -6.136 5.745 -7.201 1.00 0.00 N ATOM 0 HA LYS A 194 -5.837 5.908 -2.642 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -3.201 4.422 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -4.696 3.633 -2.787 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -3.539 5.968 -4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -3.102 4.303 -4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -5.473 3.742 -5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -5.952 5.379 -4.700 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -4.119 5.964 -6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -4.540 4.353 -7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -5.928 6.023 -8.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -6.876 5.014 -7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -6.467 6.575 -6.668 1.00 0.00 H new ATOM 110 N PRO A 195 -6.516 4.335 -0.730 1.00 0.00 N ATOM 111 CA PRO A 195 -7.075 3.729 0.482 1.00 0.00 C ATOM 112 C PRO A 195 -6.203 2.600 1.021 1.00 0.00 C ATOM 113 O PRO A 195 -6.234 2.293 2.213 1.00 0.00 O ATOM 114 CB PRO A 195 -8.427 3.183 0.015 1.00 0.00 C ATOM 115 CG PRO A 195 -8.258 2.954 -1.447 1.00 0.00 C ATOM 116 CD PRO A 195 -7.313 4.021 -1.927 1.00 0.00 C ATOM 0 HA PRO A 195 -7.149 4.447 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 195 -8.681 2.259 0.534 1.00 0.00 H new ATOM 0 HB3 PRO A 195 -9.231 3.892 0.214 1.00 0.00 H new ATOM 0 HG2 PRO A 195 -7.856 1.960 -1.642 1.00 0.00 H new ATOM 0 HG3 PRO A 195 -9.215 3.018 -1.965 1.00 0.00 H new ATOM 0 HD2 PRO A 195 -6.686 3.665 -2.745 1.00 0.00 H new ATOM 0 HD3 PRO A 195 -7.849 4.896 -2.294 1.00 0.00 H new ATOM 124 N TYR A 196 -5.424 1.986 0.137 1.00 0.00 N ATOM 125 CA TYR A 196 -4.545 0.890 0.524 1.00 0.00 C ATOM 126 C TYR A 196 -3.209 1.419 1.038 1.00 0.00 C ATOM 127 O TYR A 196 -2.328 1.776 0.256 1.00 0.00 O ATOM 128 CB TYR A 196 -4.312 -0.048 -0.662 1.00 0.00 C ATOM 129 CG TYR A 196 -5.567 -0.352 -1.449 1.00 0.00 C ATOM 130 CD1 TYR A 196 -6.399 -1.404 -1.088 1.00 0.00 C ATOM 131 CD2 TYR A 196 -5.919 0.413 -2.554 1.00 0.00 C ATOM 132 CE1 TYR A 196 -7.546 -1.686 -1.804 1.00 0.00 C ATOM 133 CE2 TYR A 196 -7.065 0.139 -3.276 1.00 0.00 C ATOM 134 CZ TYR A 196 -7.875 -0.911 -2.897 1.00 0.00 C ATOM 135 OH TYR A 196 -9.017 -1.188 -3.614 1.00 0.00 O ATOM 0 H TYR A 196 -5.384 2.229 -0.853 1.00 0.00 H new ATOM 0 HA TYR A 196 -5.030 0.336 1.328 1.00 0.00 H new ATOM 0 HB2 TYR A 196 -3.574 0.399 -1.329 1.00 0.00 H new ATOM 0 HB3 TYR A 196 -3.887 -0.983 -0.297 1.00 0.00 H new ATOM 0 HD1 TYR A 196 -6.145 -2.012 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 196 -5.286 1.235 -2.854 1.00 0.00 H new ATOM 0 HE1 TYR A 196 -8.182 -2.508 -1.510 1.00 0.00 H new ATOM 0 HE2 TYR A 196 -7.325 0.744 -4.132 1.00 0.00 H new ATOM 0 HH TYR A 196 -9.103 -0.548 -4.351 1.00 0.00 H new ATOM 145 N ARG A 197 -3.068 1.465 2.359 1.00 0.00 N ATOM 146 CA ARG A 197 -1.841 1.950 2.979 1.00 0.00 C ATOM 147 C ARG A 197 -1.406 1.031 4.117 1.00 0.00 C ATOM 148 O ARG A 197 -2.065 0.954 5.154 1.00 0.00 O ATOM 149 CB ARG A 197 -2.038 3.373 3.506 1.00 0.00 C ATOM 150 CG ARG A 197 -0.800 3.954 4.169 1.00 0.00 C ATOM 151 CD ARG A 197 -1.150 4.699 5.448 1.00 0.00 C ATOM 152 NE ARG A 197 -1.399 6.117 5.204 1.00 0.00 N ATOM 153 CZ ARG A 197 -1.463 7.028 6.169 1.00 0.00 C ATOM 154 NH1 ARG A 197 -1.298 6.670 7.435 1.00 0.00 N ATOM 155 NH2 ARG A 197 -1.694 8.300 5.869 1.00 0.00 N ATOM 0 H ARG A 197 -3.788 1.172 3.020 1.00 0.00 H new ATOM 0 HA ARG A 197 -1.059 1.956 2.220 1.00 0.00 H new ATOM 0 HB2 ARG A 197 -2.335 4.019 2.680 1.00 0.00 H new ATOM 0 HB3 ARG A 197 -2.859 3.375 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 197 -0.097 3.152 4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 197 -0.300 4.632 3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 197 -2.034 4.248 5.900 1.00 0.00 H new ATOM 0 HD3 ARG A 197 -0.336 4.592 6.164 1.00 0.00 H new ATOM 0 HE ARG A 197 -1.531 6.425 4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 197 -1.121 5.693 7.670 1.00 0.00 H new ATOM 0 HH12 ARG A 197 -1.348 7.371 8.174 1.00 0.00 H new ATOM 0 HH21 ARG A 197 -1.823 8.579 4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 197 -1.743 8.998 6.611 1.00 0.00 H new ATOM 169 N CYS A 198 -0.293 0.334 3.914 1.00 0.00 N ATOM 170 CA CYS A 198 0.230 -0.582 4.921 1.00 0.00 C ATOM 171 C CYS A 198 0.745 0.183 6.137 1.00 0.00 C ATOM 172 O CYS A 198 1.547 1.108 6.007 1.00 0.00 O ATOM 173 CB CYS A 198 1.352 -1.437 4.330 1.00 0.00 C ATOM 174 SG CYS A 198 1.816 -2.869 5.356 1.00 0.00 S ATOM 0 H CYS A 198 0.264 0.386 3.061 1.00 0.00 H new ATOM 0 HA CYS A 198 -0.583 -1.233 5.241 1.00 0.00 H new ATOM 0 HB2 CYS A 198 1.044 -1.793 3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 198 2.231 -0.810 4.181 1.00 0.00 H new ATOM 0 HG CYS A 198 2.720 -3.570 4.739 1.00 0.00 H new ATOM 179 N ASP A 199 0.280 -0.210 7.317 1.00 0.00 N ATOM 180 CA ASP A 199 0.694 0.437 8.557 1.00 0.00 C ATOM 181 C ASP A 199 1.936 -0.236 9.133 1.00 0.00 C ATOM 182 O ASP A 199 2.573 0.292 10.043 1.00 0.00 O ATOM 183 CB ASP A 199 -0.442 0.402 9.580 1.00 0.00 C ATOM 184 CG ASP A 199 -1.574 1.345 9.223 1.00 0.00 C ATOM 185 OD1 ASP A 199 -1.758 1.621 8.019 1.00 0.00 O ATOM 186 OD2 ASP A 199 -2.275 1.809 10.147 1.00 0.00 O ATOM 0 H ASP A 199 -0.384 -0.974 7.442 1.00 0.00 H new ATOM 0 HA ASP A 199 0.937 1.475 8.332 1.00 0.00 H new ATOM 0 HB2 ASP A 199 -0.829 -0.614 9.653 1.00 0.00 H new ATOM 0 HB3 ASP A 199 -0.050 0.665 10.562 1.00 0.00 H new ATOM 191 N GLN A 200 2.272 -1.404 8.596 1.00 0.00 N ATOM 192 CA GLN A 200 3.436 -2.150 9.058 1.00 0.00 C ATOM 193 C GLN A 200 4.728 -1.470 8.619 1.00 0.00 C ATOM 194 O GLN A 200 5.706 -1.430 9.366 1.00 0.00 O ATOM 195 CB GLN A 200 3.394 -3.584 8.526 1.00 0.00 C ATOM 196 CG GLN A 200 2.084 -4.300 8.809 1.00 0.00 C ATOM 197 CD GLN A 200 2.290 -5.687 9.385 1.00 0.00 C ATOM 198 OE1 GLN A 200 1.790 -6.676 8.848 1.00 0.00 O ATOM 199 NE2 GLN A 200 3.029 -5.768 10.486 1.00 0.00 N ATOM 0 H GLN A 200 1.755 -1.854 7.841 1.00 0.00 H new ATOM 0 HA GLN A 200 3.411 -2.174 10.147 1.00 0.00 H new ATOM 0 HB2 GLN A 200 3.565 -3.568 7.450 1.00 0.00 H new ATOM 0 HB3 GLN A 200 4.212 -4.151 8.970 1.00 0.00 H new ATOM 0 HG2 GLN A 200 1.493 -3.706 9.505 1.00 0.00 H new ATOM 0 HG3 GLN A 200 1.509 -4.376 7.886 1.00 0.00 H new ATOM 0 HE21 GLN A 200 3.424 -4.923 10.898 1.00 0.00 H new ATOM 0 HE22 GLN A 200 3.201 -6.675 10.919 1.00 0.00 H new ATOM 208 N CYS A 201 4.726 -0.935 7.403 1.00 0.00 N ATOM 209 CA CYS A 201 5.897 -0.256 6.863 1.00 0.00 C ATOM 210 C CYS A 201 5.586 1.206 6.555 1.00 0.00 C ATOM 211 O CYS A 201 6.448 2.074 6.676 1.00 0.00 O ATOM 212 CB CYS A 201 6.384 -0.963 5.596 1.00 0.00 C ATOM 213 SG CYS A 201 5.148 -1.026 4.259 1.00 0.00 S ATOM 0 H CYS A 201 3.925 -0.959 6.772 1.00 0.00 H new ATOM 0 HA CYS A 201 6.684 -0.290 7.616 1.00 0.00 H new ATOM 0 HB2 CYS A 201 7.275 -0.455 5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 201 6.680 -1.981 5.851 1.00 0.00 H new ATOM 0 HG CYS A 201 4.543 -2.176 4.282 1.00 0.00 H new ATOM 218 N GLY A 202 4.345 1.469 6.156 1.00 0.00 N ATOM 219 CA GLY A 202 3.941 2.826 5.837 1.00 0.00 C ATOM 220 C GLY A 202 4.027 3.123 4.353 1.00 0.00 C ATOM 221 O GLY A 202 4.614 4.125 3.945 1.00 0.00 O ATOM 0 H GLY A 202 3.613 0.767 6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 202 2.918 2.987 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 202 4.573 3.527 6.382 1.00 0.00 H new ATOM 225 N LYS A 203 3.442 2.249 3.542 1.00 0.00 N ATOM 226 CA LYS A 203 3.454 2.421 2.094 1.00 0.00 C ATOM 227 C LYS A 203 2.047 2.675 1.564 1.00 0.00 C ATOM 228 O LYS A 203 1.087 2.739 2.331 1.00 0.00 O ATOM 229 CB LYS A 203 4.049 1.183 1.418 1.00 0.00 C ATOM 230 CG LYS A 203 5.484 1.374 0.955 1.00 0.00 C ATOM 231 CD LYS A 203 5.683 0.872 -0.465 1.00 0.00 C ATOM 232 CE LYS A 203 7.098 0.358 -0.682 1.00 0.00 C ATOM 233 NZ LYS A 203 7.232 -1.076 -0.301 1.00 0.00 N ATOM 0 H LYS A 203 2.953 1.413 3.863 1.00 0.00 H new ATOM 0 HA LYS A 203 4.073 3.288 1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 203 4.009 0.345 2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 203 3.432 0.915 0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 203 5.747 2.430 1.009 1.00 0.00 H new ATOM 0 HG3 LYS A 203 6.158 0.843 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 203 4.969 0.075 -0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 203 5.476 1.678 -1.169 1.00 0.00 H new ATOM 0 HE2 LYS A 203 7.373 0.483 -1.729 1.00 0.00 H new ATOM 0 HE3 LYS A 203 7.796 0.956 -0.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 203 8.211 -1.388 -0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 203 6.994 -1.192 0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 203 6.585 -1.650 -0.878 1.00 0.00 H new ATOM 247 N ALA A 204 1.932 2.818 0.247 1.00 0.00 N ATOM 248 CA ALA A 204 0.641 3.061 -0.385 1.00 0.00 C ATOM 249 C ALA A 204 0.518 2.290 -1.695 1.00 0.00 C ATOM 250 O ALA A 204 1.469 2.209 -2.472 1.00 0.00 O ATOM 251 CB ALA A 204 0.445 4.550 -0.626 1.00 0.00 C ATOM 0 H ALA A 204 2.717 2.770 -0.402 1.00 0.00 H new ATOM 0 HA ALA A 204 -0.139 2.707 0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 204 -0.523 4.718 -1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 204 0.481 5.080 0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 204 1.236 4.920 -1.278 1.00 0.00 H new ATOM 257 N PHE A 205 -0.661 1.724 -1.934 1.00 0.00 N ATOM 258 CA PHE A 205 -0.908 0.958 -3.149 1.00 0.00 C ATOM 259 C PHE A 205 -2.186 1.428 -3.838 1.00 0.00 C ATOM 260 O PHE A 205 -3.115 1.906 -3.187 1.00 0.00 O ATOM 261 CB PHE A 205 -1.010 -0.534 -2.825 1.00 0.00 C ATOM 262 CG PHE A 205 0.092 -1.030 -1.933 1.00 0.00 C ATOM 263 CD1 PHE A 205 -0.008 -0.913 -0.556 1.00 0.00 C ATOM 264 CD2 PHE A 205 1.228 -1.613 -2.472 1.00 0.00 C ATOM 265 CE1 PHE A 205 1.005 -1.369 0.267 1.00 0.00 C ATOM 266 CE2 PHE A 205 2.243 -2.071 -1.653 1.00 0.00 C ATOM 267 CZ PHE A 205 2.132 -1.948 -0.282 1.00 0.00 C ATOM 0 H PHE A 205 -1.460 1.782 -1.302 1.00 0.00 H new ATOM 0 HA PHE A 205 -0.070 1.119 -3.827 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -1.970 -0.729 -2.346 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -0.997 -1.102 -3.756 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -0.887 -0.461 -0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 205 1.321 -1.711 -3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 205 0.915 -1.272 1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 205 3.123 -2.525 -2.085 1.00 0.00 H new ATOM 0 HZ PHE A 205 2.925 -2.304 0.359 1.00 0.00 H new ATOM 277 N SER A 206 -2.224 1.289 -5.160 1.00 0.00 N ATOM 278 CA SER A 206 -3.385 1.704 -5.938 1.00 0.00 C ATOM 279 C SER A 206 -4.461 0.621 -5.928 1.00 0.00 C ATOM 280 O SER A 206 -5.651 0.914 -6.039 1.00 0.00 O ATOM 281 CB SER A 206 -2.975 2.017 -7.378 1.00 0.00 C ATOM 282 OG SER A 206 -2.692 0.829 -8.098 1.00 0.00 O ATOM 0 H SER A 206 -1.465 0.893 -5.714 1.00 0.00 H new ATOM 0 HA SER A 206 -3.795 2.604 -5.480 1.00 0.00 H new ATOM 0 HB2 SER A 206 -3.774 2.566 -7.876 1.00 0.00 H new ATOM 0 HB3 SER A 206 -2.097 2.663 -7.377 1.00 0.00 H new ATOM 0 HG SER A 206 -2.434 1.056 -9.016 1.00 0.00 H new ATOM 288 N GLN A 207 -4.031 -0.629 -5.795 1.00 0.00 N ATOM 289 CA GLN A 207 -4.957 -1.756 -5.771 1.00 0.00 C ATOM 290 C GLN A 207 -4.782 -2.578 -4.499 1.00 0.00 C ATOM 291 O GLN A 207 -3.763 -2.474 -3.815 1.00 0.00 O ATOM 292 CB GLN A 207 -4.745 -2.643 -6.999 1.00 0.00 C ATOM 293 CG GLN A 207 -4.759 -1.879 -8.313 1.00 0.00 C ATOM 294 CD GLN A 207 -5.914 -2.280 -9.209 1.00 0.00 C ATOM 295 OE1 GLN A 207 -6.779 -1.464 -9.528 1.00 0.00 O ATOM 296 NE2 GLN A 207 -5.935 -3.542 -9.620 1.00 0.00 N ATOM 0 H GLN A 207 -3.049 -0.887 -5.702 1.00 0.00 H new ATOM 0 HA GLN A 207 -5.972 -1.360 -5.788 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -3.792 -3.163 -6.901 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -5.523 -3.406 -7.024 1.00 0.00 H new ATOM 0 HG2 GLN A 207 -4.818 -0.810 -8.107 1.00 0.00 H new ATOM 0 HG3 GLN A 207 -3.820 -2.051 -8.839 1.00 0.00 H new ATOM 0 HE21 GLN A 207 -5.197 -4.185 -9.331 1.00 0.00 H new ATOM 0 HE22 GLN A 207 -6.689 -3.869 -10.225 1.00 0.00 H new ATOM 305 N LYS A 208 -5.781 -3.395 -4.185 1.00 0.00 N ATOM 306 CA LYS A 208 -5.739 -4.236 -2.995 1.00 0.00 C ATOM 307 C LYS A 208 -4.797 -5.418 -3.198 1.00 0.00 C ATOM 308 O LYS A 208 -3.886 -5.643 -2.402 1.00 0.00 O ATOM 309 CB LYS A 208 -7.142 -4.741 -2.652 1.00 0.00 C ATOM 310 CG LYS A 208 -7.364 -4.955 -1.165 1.00 0.00 C ATOM 311 CD LYS A 208 -6.968 -6.358 -0.738 1.00 0.00 C ATOM 312 CE LYS A 208 -6.829 -6.463 0.773 1.00 0.00 C ATOM 313 NZ LYS A 208 -8.032 -7.077 1.400 1.00 0.00 N ATOM 0 H LYS A 208 -6.632 -3.493 -4.739 1.00 0.00 H new ATOM 0 HA LYS A 208 -5.365 -3.633 -2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -7.877 -4.026 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -7.319 -5.680 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -6.784 -4.225 -0.601 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.413 -4.783 -0.924 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -7.716 -7.070 -1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -6.025 -6.631 -1.211 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -5.949 -7.059 1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -6.668 -5.470 1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -7.898 -7.131 2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -8.868 -6.495 1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -8.172 -8.035 1.019 1.00 0.00 H new ATOM 327 N GLY A 209 -5.021 -6.171 -4.271 1.00 0.00 N ATOM 328 CA GLY A 209 -4.183 -7.320 -4.560 1.00 0.00 C ATOM 329 C GLY A 209 -2.705 -7.000 -4.457 1.00 0.00 C ATOM 330 O GLY A 209 -1.940 -7.755 -3.856 1.00 0.00 O ATOM 0 H GLY A 209 -5.768 -6.005 -4.945 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -4.426 -8.126 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -4.404 -7.684 -5.564 1.00 0.00 H new ATOM 334 N SER A 210 -2.301 -5.879 -5.045 1.00 0.00 N ATOM 335 CA SER A 210 -0.904 -5.463 -5.021 1.00 0.00 C ATOM 336 C SER A 210 -0.358 -5.472 -3.597 1.00 0.00 C ATOM 337 O SER A 210 0.796 -5.831 -3.363 1.00 0.00 O ATOM 338 CB SER A 210 -0.754 -4.067 -5.628 1.00 0.00 C ATOM 339 OG SER A 210 -1.631 -3.892 -6.728 1.00 0.00 O ATOM 0 H SER A 210 -2.922 -5.242 -5.544 1.00 0.00 H new ATOM 0 HA SER A 210 -0.330 -6.173 -5.616 1.00 0.00 H new ATOM 0 HB2 SER A 210 -0.962 -3.313 -4.869 1.00 0.00 H new ATOM 0 HB3 SER A 210 0.276 -3.917 -5.952 1.00 0.00 H new ATOM 0 HG SER A 210 -1.517 -2.991 -7.097 1.00 0.00 H new ATOM 345 N LEU A 211 -1.197 -5.074 -2.647 1.00 0.00 N ATOM 346 CA LEU A 211 -0.801 -5.035 -1.243 1.00 0.00 C ATOM 347 C LEU A 211 -0.722 -6.442 -0.660 1.00 0.00 C ATOM 348 O LEU A 211 0.091 -6.713 0.224 1.00 0.00 O ATOM 349 CB LEU A 211 -1.791 -4.192 -0.437 1.00 0.00 C ATOM 350 CG LEU A 211 -1.769 -4.398 1.078 1.00 0.00 C ATOM 351 CD1 LEU A 211 -0.411 -4.021 1.649 1.00 0.00 C ATOM 352 CD2 LEU A 211 -2.872 -3.587 1.742 1.00 0.00 C ATOM 0 H LEU A 211 -2.156 -4.774 -2.823 1.00 0.00 H new ATOM 0 HA LEU A 211 0.188 -4.581 -1.183 1.00 0.00 H new ATOM 0 HB2 LEU A 211 -1.594 -3.140 -0.644 1.00 0.00 H new ATOM 0 HB3 LEU A 211 -2.797 -4.405 -0.798 1.00 0.00 H new ATOM 0 HG LEU A 211 -1.946 -5.454 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 211 -0.415 -4.174 2.728 1.00 0.00 H new ATOM 0 HD12 LEU A 211 0.360 -4.645 1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 211 -0.203 -2.973 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 211 -2.842 -3.746 2.820 1.00 0.00 H new ATOM 0 HD22 LEU A 211 -2.725 -2.529 1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 211 -3.840 -3.905 1.356 1.00 0.00 H new ATOM 364 N ILE A 212 -1.569 -7.334 -1.164 1.00 0.00 N ATOM 365 CA ILE A 212 -1.592 -8.714 -0.695 1.00 0.00 C ATOM 366 C ILE A 212 -0.260 -9.407 -0.961 1.00 0.00 C ATOM 367 O ILE A 212 0.137 -10.314 -0.230 1.00 0.00 O ATOM 368 CB ILE A 212 -2.719 -9.518 -1.369 1.00 0.00 C ATOM 369 CG1 ILE A 212 -4.043 -8.757 -1.277 1.00 0.00 C ATOM 370 CG2 ILE A 212 -2.846 -10.892 -0.728 1.00 0.00 C ATOM 371 CD1 ILE A 212 -5.223 -9.529 -1.826 1.00 0.00 C ATOM 0 H ILE A 212 -2.248 -7.126 -1.896 1.00 0.00 H new ATOM 0 HA ILE A 212 -1.773 -8.680 0.379 1.00 0.00 H new ATOM 0 HB ILE A 212 -2.470 -9.651 -2.422 1.00 0.00 H new ATOM 0 HG12 ILE A 212 -4.237 -8.506 -0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 212 -3.950 -7.816 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 212 -3.647 -11.448 -1.215 1.00 0.00 H new ATOM 0 HG22 ILE A 212 -1.907 -11.434 -0.840 1.00 0.00 H new ATOM 0 HG23 ILE A 212 -3.075 -10.779 0.332 1.00 0.00 H new ATOM 0 HD11 ILE A 212 -6.128 -8.929 -1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 212 -5.051 -9.757 -2.878 1.00 0.00 H new ATOM 0 HD13 ILE A 212 -5.342 -10.458 -1.268 1.00 0.00 H new ATOM 383 N VAL A 213 0.428 -8.972 -2.012 1.00 0.00 N ATOM 384 CA VAL A 213 1.718 -9.548 -2.373 1.00 0.00 C ATOM 385 C VAL A 213 2.847 -8.919 -1.563 1.00 0.00 C ATOM 386 O VAL A 213 3.979 -9.403 -1.576 1.00 0.00 O ATOM 387 CB VAL A 213 2.014 -9.365 -3.873 1.00 0.00 C ATOM 388 CG1 VAL A 213 3.250 -10.156 -4.274 1.00 0.00 C ATOM 389 CG2 VAL A 213 0.812 -9.781 -4.707 1.00 0.00 C ATOM 0 H VAL A 213 0.113 -8.223 -2.628 1.00 0.00 H new ATOM 0 HA VAL A 213 1.663 -10.613 -2.148 1.00 0.00 H new ATOM 0 HB VAL A 213 2.211 -8.309 -4.061 1.00 0.00 H new ATOM 0 HG11 VAL A 213 3.443 -10.014 -5.337 1.00 0.00 H new ATOM 0 HG12 VAL A 213 4.108 -9.807 -3.699 1.00 0.00 H new ATOM 0 HG13 VAL A 213 3.086 -11.215 -4.073 1.00 0.00 H new ATOM 0 HG21 VAL A 213 1.038 -9.645 -5.765 1.00 0.00 H new ATOM 0 HG22 VAL A 213 0.582 -10.829 -4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 213 -0.047 -9.167 -4.438 1.00 0.00 H new ATOM 399 N HIS A 214 2.531 -7.837 -0.859 1.00 0.00 N ATOM 400 CA HIS A 214 3.519 -7.142 -0.041 1.00 0.00 C ATOM 401 C HIS A 214 3.459 -7.619 1.406 1.00 0.00 C ATOM 402 O HIS A 214 4.491 -7.796 2.055 1.00 0.00 O ATOM 403 CB HIS A 214 3.290 -5.631 -0.102 1.00 0.00 C ATOM 404 CG HIS A 214 3.754 -4.905 1.123 1.00 0.00 C ATOM 405 ND1 HIS A 214 5.068 -4.538 1.327 1.00 0.00 N ATOM 406 CD2 HIS A 214 3.072 -4.477 2.211 1.00 0.00 C ATOM 407 CE1 HIS A 214 5.173 -3.916 2.488 1.00 0.00 C ATOM 408 NE2 HIS A 214 3.976 -3.866 3.044 1.00 0.00 N ATOM 0 H HIS A 214 1.599 -7.422 -0.838 1.00 0.00 H new ATOM 0 HA HIS A 214 4.508 -7.369 -0.439 1.00 0.00 H new ATOM 0 HB2 HIS A 214 3.809 -5.228 -0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 214 2.227 -5.438 -0.248 1.00 0.00 H new ATOM 0 HD1 HIS A 214 5.838 -4.718 0.683 1.00 0.00 H new ATOM 0 HD2 HIS A 214 2.013 -4.594 2.390 1.00 0.00 H new ATOM 0 HE1 HIS A 214 6.083 -3.516 2.911 1.00 0.00 H new ATOM 416 N ILE A 215 2.246 -7.826 1.907 1.00 0.00 N ATOM 417 CA ILE A 215 2.053 -8.283 3.277 1.00 0.00 C ATOM 418 C ILE A 215 2.771 -9.606 3.522 1.00 0.00 C ATOM 419 O ILE A 215 3.051 -9.970 4.664 1.00 0.00 O ATOM 420 CB ILE A 215 0.559 -8.454 3.609 1.00 0.00 C ATOM 421 CG1 ILE A 215 -0.185 -7.132 3.407 1.00 0.00 C ATOM 422 CG2 ILE A 215 0.386 -8.952 5.036 1.00 0.00 C ATOM 423 CD1 ILE A 215 -1.682 -7.296 3.269 1.00 0.00 C ATOM 0 H ILE A 215 1.382 -7.684 1.384 1.00 0.00 H new ATOM 0 HA ILE A 215 2.476 -7.517 3.927 1.00 0.00 H new ATOM 0 HB ILE A 215 0.135 -9.196 2.932 1.00 0.00 H new ATOM 0 HG12 ILE A 215 0.024 -6.474 4.251 1.00 0.00 H new ATOM 0 HG13 ILE A 215 0.202 -6.639 2.515 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -0.676 -9.068 5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 215 0.887 -9.914 5.149 1.00 0.00 H new ATOM 0 HG23 ILE A 215 0.823 -8.232 5.728 1.00 0.00 H new ATOM 0 HD11 ILE A 215 -2.144 -6.319 3.129 1.00 0.00 H new ATOM 0 HD12 ILE A 215 -1.901 -7.928 2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -2.082 -7.760 4.171 1.00 0.00 H new ATOM 435 N ARG A 216 3.067 -10.321 2.441 1.00 0.00 N ATOM 436 CA ARG A 216 3.753 -11.603 2.538 1.00 0.00 C ATOM 437 C ARG A 216 5.110 -11.444 3.217 1.00 0.00 C ATOM 438 O ARG A 216 5.671 -12.407 3.740 1.00 0.00 O ATOM 439 CB ARG A 216 3.936 -12.214 1.147 1.00 0.00 C ATOM 440 CG ARG A 216 2.667 -12.213 0.310 1.00 0.00 C ATOM 441 CD ARG A 216 2.863 -12.958 -1.001 1.00 0.00 C ATOM 442 NE ARG A 216 1.638 -13.616 -1.446 1.00 0.00 N ATOM 443 CZ ARG A 216 1.603 -14.538 -2.401 1.00 0.00 C ATOM 444 NH1 ARG A 216 2.722 -14.910 -3.009 1.00 0.00 N ATOM 445 NH2 ARG A 216 0.449 -15.090 -2.751 1.00 0.00 N ATOM 0 H ARG A 216 2.842 -10.034 1.488 1.00 0.00 H new ATOM 0 HA ARG A 216 3.139 -12.270 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 216 4.712 -11.662 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 216 4.290 -13.239 1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 216 1.857 -12.675 0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 216 2.366 -11.186 0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 216 3.198 -12.260 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 216 3.651 -13.702 -0.881 1.00 0.00 H new ATOM 0 HE ARG A 216 0.760 -13.353 -0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 216 3.612 -14.488 -2.743 1.00 0.00 H new ATOM 0 HH12 ARG A 216 2.693 -15.618 -3.742 1.00 0.00 H new ATOM 0 HH21 ARG A 216 -0.414 -14.806 -2.286 1.00 0.00 H new ATOM 0 HH22 ARG A 216 0.424 -15.798 -3.485 1.00 0.00 H new ATOM 459 N VAL A 217 5.633 -10.222 3.204 1.00 0.00 N ATOM 460 CA VAL A 217 6.924 -9.936 3.819 1.00 0.00 C ATOM 461 C VAL A 217 6.750 -9.362 5.221 1.00 0.00 C ATOM 462 O VAL A 217 7.716 -8.931 5.851 1.00 0.00 O ATOM 463 CB VAL A 217 7.744 -8.947 2.969 1.00 0.00 C ATOM 464 CG1 VAL A 217 7.782 -9.396 1.516 1.00 0.00 C ATOM 465 CG2 VAL A 217 7.172 -7.543 3.088 1.00 0.00 C ATOM 0 H VAL A 217 5.182 -9.414 2.774 1.00 0.00 H new ATOM 0 HA VAL A 217 7.461 -10.882 3.881 1.00 0.00 H new ATOM 0 HB VAL A 217 8.767 -8.931 3.345 1.00 0.00 H new ATOM 0 HG11 VAL A 217 8.366 -8.685 0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 217 8.241 -10.382 1.452 1.00 0.00 H new ATOM 0 HG13 VAL A 217 6.766 -9.442 1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 217 7.763 -6.857 2.481 1.00 0.00 H new ATOM 0 HG22 VAL A 217 6.140 -7.540 2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 217 7.203 -7.225 4.130 1.00 0.00 H new ATOM 475 N HIS A 218 5.512 -9.361 5.704 1.00 0.00 N ATOM 476 CA HIS A 218 5.210 -8.841 7.033 1.00 0.00 C ATOM 477 C HIS A 218 4.752 -9.960 7.963 1.00 0.00 C ATOM 478 O HIS A 218 5.499 -10.400 8.838 1.00 0.00 O ATOM 479 CB HIS A 218 4.133 -7.759 6.948 1.00 0.00 C ATOM 480 CG HIS A 218 4.671 -6.403 6.607 1.00 0.00 C ATOM 481 ND1 HIS A 218 5.634 -5.765 7.360 1.00 0.00 N ATOM 482 CD2 HIS A 218 4.377 -5.565 5.586 1.00 0.00 C ATOM 483 CE1 HIS A 218 5.908 -4.592 6.818 1.00 0.00 C ATOM 484 NE2 HIS A 218 5.158 -4.446 5.740 1.00 0.00 N ATOM 0 H HIS A 218 4.702 -9.714 5.195 1.00 0.00 H new ATOM 0 HA HIS A 218 6.121 -8.404 7.441 1.00 0.00 H new ATOM 0 HB2 HIS A 218 3.398 -8.048 6.197 1.00 0.00 H new ATOM 0 HB3 HIS A 218 3.609 -7.704 7.902 1.00 0.00 H new ATOM 0 HD1 HIS A 218 6.067 -6.140 8.204 1.00 0.00 H new ATOM 0 HD2 HIS A 218 3.661 -5.743 4.797 1.00 0.00 H new ATOM 0 HE1 HIS A 218 6.623 -3.874 7.192 1.00 0.00 H new ATOM 492 N THR A 219 3.518 -10.416 7.770 1.00 0.00 N ATOM 493 CA THR A 219 2.960 -11.481 8.592 1.00 0.00 C ATOM 494 C THR A 219 2.594 -12.695 7.746 1.00 0.00 C ATOM 495 O THR A 219 1.479 -12.795 7.236 1.00 0.00 O ATOM 496 CB THR A 219 1.708 -11.005 9.355 1.00 0.00 C ATOM 497 OG1 THR A 219 2.018 -9.838 10.124 1.00 0.00 O ATOM 498 CG2 THR A 219 1.185 -12.100 10.273 1.00 0.00 C ATOM 0 H THR A 219 2.886 -10.063 7.051 1.00 0.00 H new ATOM 0 HA THR A 219 3.730 -11.761 9.311 1.00 0.00 H new ATOM 0 HB THR A 219 0.934 -10.764 8.626 1.00 0.00 H new ATOM 0 HG1 THR A 219 1.217 -9.541 10.604 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.301 -11.741 10.801 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.923 -12.977 9.681 1.00 0.00 H new ATOM 0 HG23 THR A 219 1.956 -12.368 10.996 1.00 0.00 H new