USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=9 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 176:sc= 0.428 USER MOD Set 1.2: A 201 CYS SG : rot -99:sc= -0.185 USER MOD Set 1.3: A 214 HIS : no HE2:sc= 0.393 K(o=-1.4,f=-9.2) USER MOD Set 1.4: A 218 HIS : no HE2:sc= -2.02 K(o=-1.4,f=-4.2) 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 200 GLN : amide:sc= -0.0816 K(o=-0.082,f=-0.77) USER MOD Single : A 203 LYS NZ :NH3+ 159:sc= 0.557 (180deg=0.333) USER MOD Single : A 206 SER OG : rot 180:sc= 0 USER MOD Single : A 207 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.24) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 SER OG : rot -156:sc= -0.784 USER MOD Single : A 219 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 194 -4.160 7.052 -1.803 1.00 0.00 N ATOM 89 CA LYS A 194 -4.951 5.848 -2.028 1.00 0.00 C ATOM 90 C LYS A 194 -5.406 5.240 -0.705 1.00 0.00 C ATOM 91 O LYS A 194 -4.801 5.455 0.345 1.00 0.00 O ATOM 92 CB LYS A 194 -4.140 4.821 -2.821 1.00 0.00 C ATOM 93 CG LYS A 194 -4.233 5.002 -4.326 1.00 0.00 C ATOM 94 CD LYS A 194 -3.837 6.409 -4.744 1.00 0.00 C ATOM 95 CE LYS A 194 -3.181 6.418 -6.116 1.00 0.00 C ATOM 96 NZ LYS A 194 -1.698 6.519 -6.021 1.00 0.00 N ATOM 0 HA LYS A 194 -5.835 6.126 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -3.094 4.886 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -4.485 3.820 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -3.585 4.278 -4.821 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -5.251 4.796 -4.656 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -4.720 7.048 -4.757 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -3.151 6.829 -4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -3.449 5.508 -6.653 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -3.566 7.256 -6.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -1.288 6.522 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -1.441 7.400 -5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -1.328 5.706 -5.488 1.00 0.00 H new ATOM 110 N PRO A 195 -6.497 4.461 -0.755 1.00 0.00 N ATOM 111 CA PRO A 195 -7.056 3.804 0.430 1.00 0.00 C ATOM 112 C PRO A 195 -6.160 2.685 0.949 1.00 0.00 C ATOM 113 O PRO A 195 -6.189 2.353 2.135 1.00 0.00 O ATOM 114 CB PRO A 195 -8.385 3.236 -0.072 1.00 0.00 C ATOM 115 CG PRO A 195 -8.190 3.054 -1.538 1.00 0.00 C ATOM 116 CD PRO A 195 -7.269 4.160 -1.973 1.00 0.00 C ATOM 0 HA PRO A 195 -7.162 4.494 1.267 1.00 0.00 H new ATOM 0 HB2 PRO A 195 -8.621 2.291 0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 195 -9.210 3.917 0.136 1.00 0.00 H new ATOM 0 HG2 PRO A 195 -7.758 2.077 -1.756 1.00 0.00 H new ATOM 0 HG3 PRO A 195 -9.141 3.107 -2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 195 -6.622 3.845 -2.791 1.00 0.00 H new ATOM 0 HD3 PRO A 195 -7.824 5.031 -2.322 1.00 0.00 H new ATOM 124 N TYR A 196 -5.365 2.107 0.056 1.00 0.00 N ATOM 125 CA TYR A 196 -4.462 1.023 0.424 1.00 0.00 C ATOM 126 C TYR A 196 -3.147 1.572 0.968 1.00 0.00 C ATOM 127 O TYR A 196 -2.297 2.043 0.212 1.00 0.00 O ATOM 128 CB TYR A 196 -4.192 0.124 -0.784 1.00 0.00 C ATOM 129 CG TYR A 196 -5.429 -0.185 -1.597 1.00 0.00 C ATOM 130 CD1 TYR A 196 -6.236 -1.271 -1.284 1.00 0.00 C ATOM 131 CD2 TYR A 196 -5.789 0.610 -2.678 1.00 0.00 C ATOM 132 CE1 TYR A 196 -7.366 -1.558 -2.025 1.00 0.00 C ATOM 133 CE2 TYR A 196 -6.919 0.332 -3.424 1.00 0.00 C ATOM 134 CZ TYR A 196 -7.704 -0.754 -3.094 1.00 0.00 C ATOM 135 OH TYR A 196 -8.829 -1.035 -3.833 1.00 0.00 O ATOM 0 H TYR A 196 -5.327 2.371 -0.929 1.00 0.00 H new ATOM 0 HA TYR A 196 -4.941 0.434 1.206 1.00 0.00 H new ATOM 0 HB2 TYR A 196 -3.455 0.605 -1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 196 -3.751 -0.811 -0.439 1.00 0.00 H new ATOM 0 HD1 TYR A 196 -5.976 -1.902 -0.447 1.00 0.00 H new ATOM 0 HD2 TYR A 196 -5.176 1.459 -2.940 1.00 0.00 H new ATOM 0 HE1 TYR A 196 -7.982 -2.407 -1.769 1.00 0.00 H new ATOM 0 HE2 TYR A 196 -7.186 0.961 -4.260 1.00 0.00 H new ATOM 0 HH TYR A 196 -8.924 -0.372 -4.548 1.00 0.00 H new ATOM 145 N ARG A 197 -2.986 1.505 2.286 1.00 0.00 N ATOM 146 CA ARG A 197 -1.775 1.995 2.933 1.00 0.00 C ATOM 147 C ARG A 197 -1.364 1.079 4.082 1.00 0.00 C ATOM 148 O ARG A 197 -2.018 1.042 5.125 1.00 0.00 O ATOM 149 CB ARG A 197 -1.988 3.418 3.453 1.00 0.00 C ATOM 150 CG ARG A 197 -0.857 3.921 4.334 1.00 0.00 C ATOM 151 CD ARG A 197 -0.471 5.349 3.984 1.00 0.00 C ATOM 152 NE ARG A 197 -0.423 6.208 5.164 1.00 0.00 N ATOM 153 CZ ARG A 197 0.607 6.251 6.001 1.00 0.00 C ATOM 154 NH1 ARG A 197 1.670 5.488 5.789 1.00 0.00 N ATOM 155 NH2 ARG A 197 0.576 7.059 7.053 1.00 0.00 N ATOM 0 H ARG A 197 -3.679 1.116 2.926 1.00 0.00 H new ATOM 0 HA ARG A 197 -0.975 2.002 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 197 -2.103 4.092 2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 197 -2.920 3.454 4.017 1.00 0.00 H new ATOM 0 HG2 ARG A 197 -1.159 3.871 5.380 1.00 0.00 H new ATOM 0 HG3 ARG A 197 0.010 3.271 4.221 1.00 0.00 H new ATOM 0 HD2 ARG A 197 0.503 5.352 3.494 1.00 0.00 H new ATOM 0 HD3 ARG A 197 -1.188 5.754 3.270 1.00 0.00 H new ATOM 0 HE ARG A 197 -1.225 6.808 5.356 1.00 0.00 H new ATOM 0 HH11 ARG A 197 1.698 4.866 4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 197 2.460 5.523 6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 197 -0.240 7.648 7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 197 1.368 7.091 7.695 1.00 0.00 H new ATOM 169 N CYS A 198 -0.277 0.341 3.884 1.00 0.00 N ATOM 170 CA CYS A 198 0.221 -0.577 4.902 1.00 0.00 C ATOM 171 C CYS A 198 0.693 0.186 6.137 1.00 0.00 C ATOM 172 O CYS A 198 1.454 1.148 6.031 1.00 0.00 O ATOM 173 CB CYS A 198 1.367 -1.421 4.341 1.00 0.00 C ATOM 174 SG CYS A 198 1.751 -2.903 5.328 1.00 0.00 S ATOM 0 H CYS A 198 0.276 0.361 3.027 1.00 0.00 H new ATOM 0 HA CYS A 198 -0.597 -1.236 5.194 1.00 0.00 H new ATOM 0 HB2 CYS A 198 1.114 -1.729 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 198 2.261 -0.801 4.273 1.00 0.00 H new ATOM 0 HG CYS A 198 2.676 -3.594 4.731 1.00 0.00 H new ATOM 179 N ASP A 199 0.237 -0.251 7.305 1.00 0.00 N ATOM 180 CA ASP A 199 0.613 0.389 8.560 1.00 0.00 C ATOM 181 C ASP A 199 1.838 -0.288 9.169 1.00 0.00 C ATOM 182 O ASP A 199 2.419 0.211 10.132 1.00 0.00 O ATOM 183 CB ASP A 199 -0.553 0.345 9.549 1.00 0.00 C ATOM 184 CG ASP A 199 -1.405 1.598 9.495 1.00 0.00 C ATOM 185 OD1 ASP A 199 -1.467 2.227 8.418 1.00 0.00 O ATOM 186 OD2 ASP A 199 -2.010 1.949 10.529 1.00 0.00 O ATOM 0 H ASP A 199 -0.394 -1.046 7.409 1.00 0.00 H new ATOM 0 HA ASP A 199 0.861 1.429 8.349 1.00 0.00 H new ATOM 0 HB2 ASP A 199 -1.175 -0.524 9.334 1.00 0.00 H new ATOM 0 HB3 ASP A 199 -0.164 0.217 10.559 1.00 0.00 H new ATOM 191 N GLN A 200 2.223 -1.425 8.600 1.00 0.00 N ATOM 192 CA GLN A 200 3.377 -2.170 9.089 1.00 0.00 C ATOM 193 C GLN A 200 4.679 -1.507 8.649 1.00 0.00 C ATOM 194 O GLN A 200 5.659 -1.486 9.394 1.00 0.00 O ATOM 195 CB GLN A 200 3.331 -3.613 8.584 1.00 0.00 C ATOM 196 CG GLN A 200 2.094 -4.376 9.033 1.00 0.00 C ATOM 197 CD GLN A 200 2.275 -5.034 10.387 1.00 0.00 C ATOM 198 OE1 GLN A 200 3.343 -5.562 10.696 1.00 0.00 O ATOM 199 NE2 GLN A 200 1.228 -5.005 11.203 1.00 0.00 N ATOM 0 H GLN A 200 1.753 -1.850 7.801 1.00 0.00 H new ATOM 0 HA GLN A 200 3.341 -2.172 10.178 1.00 0.00 H new ATOM 0 HB2 GLN A 200 3.370 -3.609 7.495 1.00 0.00 H new ATOM 0 HB3 GLN A 200 4.219 -4.140 8.933 1.00 0.00 H new ATOM 0 HG2 GLN A 200 1.246 -3.693 9.076 1.00 0.00 H new ATOM 0 HG3 GLN A 200 1.853 -5.138 8.292 1.00 0.00 H new ATOM 0 HE21 GLN A 200 0.362 -4.556 10.905 1.00 0.00 H new ATOM 0 HE22 GLN A 200 1.290 -5.431 12.127 1.00 0.00 H new ATOM 208 N CYS A 201 4.681 -0.967 7.435 1.00 0.00 N ATOM 209 CA CYS A 201 5.862 -0.304 6.895 1.00 0.00 C ATOM 210 C CYS A 201 5.562 1.155 6.564 1.00 0.00 C ATOM 211 O CYS A 201 6.430 2.019 6.679 1.00 0.00 O ATOM 212 CB CYS A 201 6.353 -1.033 5.642 1.00 0.00 C ATOM 213 SG CYS A 201 5.128 -1.108 4.297 1.00 0.00 S ATOM 0 H CYS A 201 3.878 -0.976 6.806 1.00 0.00 H new ATOM 0 HA CYS A 201 6.644 -0.333 7.654 1.00 0.00 H new ATOM 0 HB2 CYS A 201 7.251 -0.536 5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 201 6.640 -2.049 5.915 1.00 0.00 H new ATOM 0 HG CYS A 201 4.537 -2.266 4.312 1.00 0.00 H new ATOM 218 N GLY A 202 4.326 1.421 6.152 1.00 0.00 N ATOM 219 CA GLY A 202 3.934 2.776 5.810 1.00 0.00 C ATOM 220 C GLY A 202 3.979 3.034 4.317 1.00 0.00 C ATOM 221 O GLY A 202 4.388 4.108 3.877 1.00 0.00 O ATOM 0 H GLY A 202 3.590 0.723 6.049 1.00 0.00 H new ATOM 0 HA2 GLY A 202 2.925 2.963 6.177 1.00 0.00 H new ATOM 0 HA3 GLY A 202 4.593 3.480 6.317 1.00 0.00 H new ATOM 225 N LYS A 203 3.559 2.045 3.535 1.00 0.00 N ATOM 226 CA LYS A 203 3.554 2.168 2.082 1.00 0.00 C ATOM 227 C LYS A 203 2.160 2.518 1.571 1.00 0.00 C ATOM 228 O LYS A 203 1.219 2.657 2.352 1.00 0.00 O ATOM 229 CB LYS A 203 4.033 0.866 1.437 1.00 0.00 C ATOM 230 CG LYS A 203 5.516 0.860 1.108 1.00 0.00 C ATOM 231 CD LYS A 203 5.823 -0.056 -0.065 1.00 0.00 C ATOM 232 CE LYS A 203 5.783 0.698 -1.386 1.00 0.00 C ATOM 233 NZ LYS A 203 5.065 -0.070 -2.441 1.00 0.00 N ATOM 0 H LYS A 203 3.218 1.149 3.883 1.00 0.00 H new ATOM 0 HA LYS A 203 4.236 2.973 1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 203 3.815 0.036 2.109 1.00 0.00 H new ATOM 0 HB3 LYS A 203 3.466 0.693 0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 203 5.842 1.874 0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 203 6.082 0.536 1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 203 6.807 -0.504 0.070 1.00 0.00 H new ATOM 0 HD3 LYS A 203 5.102 -0.873 -0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 203 5.293 1.661 -1.240 1.00 0.00 H new ATOM 0 HE3 LYS A 203 6.801 0.906 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 203 4.746 0.580 -3.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 203 5.706 -0.780 -2.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 203 4.241 -0.547 -2.023 1.00 0.00 H new ATOM 247 N ALA A 204 2.034 2.656 0.255 1.00 0.00 N ATOM 248 CA ALA A 204 0.754 2.985 -0.360 1.00 0.00 C ATOM 249 C ALA A 204 0.591 2.279 -1.701 1.00 0.00 C ATOM 250 O ALA A 204 1.533 2.199 -2.490 1.00 0.00 O ATOM 251 CB ALA A 204 0.624 4.491 -0.535 1.00 0.00 C ATOM 0 H ALA A 204 2.803 2.545 -0.406 1.00 0.00 H new ATOM 0 HA ALA A 204 -0.039 2.637 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 204 -0.337 4.722 -0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 204 0.686 4.977 0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 204 1.429 4.854 -1.174 1.00 0.00 H new ATOM 257 N PHE A 205 -0.609 1.766 -1.953 1.00 0.00 N ATOM 258 CA PHE A 205 -0.894 1.065 -3.199 1.00 0.00 C ATOM 259 C PHE A 205 -2.209 1.546 -3.806 1.00 0.00 C ATOM 260 O PHE A 205 -3.019 2.183 -3.133 1.00 0.00 O ATOM 261 CB PHE A 205 -0.953 -0.445 -2.957 1.00 0.00 C ATOM 262 CG PHE A 205 0.159 -0.957 -2.087 1.00 0.00 C ATOM 263 CD1 PHE A 205 0.048 -0.924 -0.707 1.00 0.00 C ATOM 264 CD2 PHE A 205 1.317 -1.470 -2.650 1.00 0.00 C ATOM 265 CE1 PHE A 205 1.070 -1.394 0.097 1.00 0.00 C ATOM 266 CE2 PHE A 205 2.342 -1.942 -1.852 1.00 0.00 C ATOM 267 CZ PHE A 205 2.218 -1.903 -0.477 1.00 0.00 C ATOM 0 H PHE A 205 -1.399 1.823 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 205 -0.089 1.283 -3.901 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -1.909 -0.694 -2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -0.919 -0.960 -3.917 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -0.848 -0.526 -0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 205 1.420 -1.501 -3.725 1.00 0.00 H new ATOM 0 HE1 PHE A 205 0.971 -1.363 1.172 1.00 0.00 H new ATOM 0 HE2 PHE A 205 3.239 -2.341 -2.303 1.00 0.00 H new ATOM 0 HZ PHE A 205 3.018 -2.270 0.149 1.00 0.00 H new ATOM 277 N SER A 206 -2.414 1.235 -5.082 1.00 0.00 N ATOM 278 CA SER A 206 -3.628 1.639 -5.781 1.00 0.00 C ATOM 279 C SER A 206 -4.602 0.471 -5.897 1.00 0.00 C ATOM 280 O SER A 206 -5.804 0.667 -6.079 1.00 0.00 O ATOM 281 CB SER A 206 -3.286 2.173 -7.174 1.00 0.00 C ATOM 282 OG SER A 206 -2.337 3.223 -7.099 1.00 0.00 O ATOM 0 H SER A 206 -1.755 0.705 -5.652 1.00 0.00 H new ATOM 0 HA SER A 206 -4.104 2.431 -5.203 1.00 0.00 H new ATOM 0 HB2 SER A 206 -2.891 1.365 -7.790 1.00 0.00 H new ATOM 0 HB3 SER A 206 -4.192 2.532 -7.662 1.00 0.00 H new ATOM 0 HG SER A 206 -2.134 3.546 -8.002 1.00 0.00 H new ATOM 288 N GLN A 207 -4.075 -0.744 -5.791 1.00 0.00 N ATOM 289 CA GLN A 207 -4.897 -1.945 -5.884 1.00 0.00 C ATOM 290 C GLN A 207 -4.737 -2.813 -4.641 1.00 0.00 C ATOM 291 O GLN A 207 -3.631 -2.979 -4.124 1.00 0.00 O ATOM 292 CB GLN A 207 -4.525 -2.747 -7.132 1.00 0.00 C ATOM 293 CG GLN A 207 -5.413 -2.454 -8.331 1.00 0.00 C ATOM 294 CD GLN A 207 -6.853 -2.872 -8.107 1.00 0.00 C ATOM 295 OE1 GLN A 207 -7.775 -2.070 -8.260 1.00 0.00 O ATOM 296 NE2 GLN A 207 -7.054 -4.132 -7.742 1.00 0.00 N ATOM 0 H GLN A 207 -3.082 -0.923 -5.641 1.00 0.00 H new ATOM 0 HA GLN A 207 -5.940 -1.636 -5.956 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -3.490 -2.532 -7.396 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -4.581 -3.811 -6.900 1.00 0.00 H new ATOM 0 HG2 GLN A 207 -5.379 -1.387 -8.552 1.00 0.00 H new ATOM 0 HG3 GLN A 207 -5.020 -2.973 -9.205 1.00 0.00 H new ATOM 0 HE21 GLN A 207 -6.260 -4.762 -7.627 1.00 0.00 H new ATOM 0 HE22 GLN A 207 -8.002 -4.470 -7.577 1.00 0.00 H new ATOM 305 N LYS A 208 -5.847 -3.364 -4.163 1.00 0.00 N ATOM 306 CA LYS A 208 -5.831 -4.216 -2.980 1.00 0.00 C ATOM 307 C LYS A 208 -4.887 -5.399 -3.174 1.00 0.00 C ATOM 308 O LYS A 208 -3.964 -5.603 -2.387 1.00 0.00 O ATOM 309 CB LYS A 208 -7.242 -4.722 -2.671 1.00 0.00 C ATOM 310 CG LYS A 208 -7.493 -4.960 -1.192 1.00 0.00 C ATOM 311 CD LYS A 208 -6.718 -6.164 -0.682 1.00 0.00 C ATOM 312 CE LYS A 208 -5.561 -5.743 0.211 1.00 0.00 C ATOM 313 NZ LYS A 208 -5.828 -6.046 1.644 1.00 0.00 N ATOM 0 H LYS A 208 -6.770 -3.236 -4.577 1.00 0.00 H new ATOM 0 HA LYS A 208 -5.473 -3.621 -2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -7.968 -3.998 -3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -7.412 -5.652 -3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -7.205 -4.074 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.559 -5.114 -1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -7.388 -6.821 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -6.337 -6.738 -1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -4.653 -6.256 -0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -5.381 -4.674 0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -5.016 -5.744 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -6.680 -5.537 1.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -5.974 -7.069 1.761 1.00 0.00 H new ATOM 327 N GLY A 209 -5.125 -6.174 -4.228 1.00 0.00 N ATOM 328 CA GLY A 209 -4.286 -7.325 -4.506 1.00 0.00 C ATOM 329 C GLY A 209 -2.808 -6.997 -4.432 1.00 0.00 C ATOM 330 O GLY A 209 -2.028 -7.745 -3.843 1.00 0.00 O ATOM 0 H GLY A 209 -5.883 -6.025 -4.894 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -4.515 -8.118 -3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -4.520 -7.710 -5.498 1.00 0.00 H new ATOM 334 N SER A 210 -2.422 -5.876 -5.033 1.00 0.00 N ATOM 335 CA SER A 210 -1.026 -5.453 -5.037 1.00 0.00 C ATOM 336 C SER A 210 -0.454 -5.452 -3.623 1.00 0.00 C ATOM 337 O SER A 210 0.694 -5.842 -3.404 1.00 0.00 O ATOM 338 CB SER A 210 -0.895 -4.059 -5.654 1.00 0.00 C ATOM 339 OG SER A 210 -1.794 -3.894 -6.737 1.00 0.00 O ATOM 0 H SER A 210 -3.056 -5.245 -5.523 1.00 0.00 H new ATOM 0 HA SER A 210 -0.459 -6.163 -5.639 1.00 0.00 H new ATOM 0 HB2 SER A 210 -1.092 -3.302 -4.895 1.00 0.00 H new ATOM 0 HB3 SER A 210 0.127 -3.905 -5.999 1.00 0.00 H new ATOM 0 HG SER A 210 -1.457 -3.198 -7.339 1.00 0.00 H new ATOM 345 N LEU A 211 -1.262 -5.010 -2.665 1.00 0.00 N ATOM 346 CA LEU A 211 -0.838 -4.958 -1.270 1.00 0.00 C ATOM 347 C LEU A 211 -0.737 -6.360 -0.679 1.00 0.00 C ATOM 348 O LEU A 211 0.104 -6.621 0.183 1.00 0.00 O ATOM 349 CB LEU A 211 -1.818 -4.116 -0.451 1.00 0.00 C ATOM 350 CG LEU A 211 -1.751 -4.296 1.066 1.00 0.00 C ATOM 351 CD1 LEU A 211 -0.327 -4.109 1.564 1.00 0.00 C ATOM 352 CD2 LEU A 211 -2.693 -3.323 1.761 1.00 0.00 C ATOM 0 H LEU A 211 -2.214 -4.683 -2.829 1.00 0.00 H new ATOM 0 HA LEU A 211 0.149 -4.496 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 211 -1.643 -3.065 -0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 211 -2.830 -4.350 -0.780 1.00 0.00 H new ATOM 0 HG LEU A 211 -2.067 -5.311 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 211 -0.300 -4.241 2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 211 0.323 -4.846 1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 211 0.018 -3.106 1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 211 -2.632 -3.465 2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 211 -2.408 -2.301 1.513 1.00 0.00 H new ATOM 0 HD23 LEU A 211 -3.715 -3.505 1.428 1.00 0.00 H new ATOM 364 N ILE A 212 -1.596 -7.258 -1.148 1.00 0.00 N ATOM 365 CA ILE A 212 -1.600 -8.634 -0.668 1.00 0.00 C ATOM 366 C ILE A 212 -0.266 -9.318 -0.948 1.00 0.00 C ATOM 367 O ILE A 212 0.172 -10.183 -0.189 1.00 0.00 O ATOM 368 CB ILE A 212 -2.731 -9.454 -1.317 1.00 0.00 C ATOM 369 CG1 ILE A 212 -4.059 -8.702 -1.213 1.00 0.00 C ATOM 370 CG2 ILE A 212 -2.837 -10.822 -0.661 1.00 0.00 C ATOM 371 CD1 ILE A 212 -5.243 -9.494 -1.722 1.00 0.00 C ATOM 0 H ILE A 212 -2.298 -7.057 -1.860 1.00 0.00 H new ATOM 0 HA ILE A 212 -1.765 -8.592 0.409 1.00 0.00 H new ATOM 0 HB ILE A 212 -2.498 -9.597 -2.372 1.00 0.00 H new ATOM 0 HG12 ILE A 212 -4.234 -8.432 -0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 212 -3.985 -7.771 -1.776 1.00 0.00 H new ATOM 0 HG21 ILE A 212 -3.641 -11.389 -1.131 1.00 0.00 H new ATOM 0 HG22 ILE A 212 -1.896 -11.358 -0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 212 -3.051 -10.701 0.401 1.00 0.00 H new ATOM 0 HD11 ILE A 212 -6.151 -8.899 -1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 212 -5.090 -9.742 -2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 212 -5.342 -10.412 -1.143 1.00 0.00 H new ATOM 383 N VAL A 213 0.377 -8.924 -2.043 1.00 0.00 N ATOM 384 CA VAL A 213 1.663 -9.496 -2.422 1.00 0.00 C ATOM 385 C VAL A 213 2.796 -8.899 -1.595 1.00 0.00 C ATOM 386 O VAL A 213 3.924 -9.391 -1.622 1.00 0.00 O ATOM 387 CB VAL A 213 1.958 -9.270 -3.917 1.00 0.00 C ATOM 388 CG1 VAL A 213 3.194 -10.050 -4.341 1.00 0.00 C ATOM 389 CG2 VAL A 213 0.755 -9.660 -4.762 1.00 0.00 C ATOM 0 H VAL A 213 0.028 -8.211 -2.683 1.00 0.00 H new ATOM 0 HA VAL A 213 1.603 -10.567 -2.229 1.00 0.00 H new ATOM 0 HB VAL A 213 2.155 -8.210 -4.075 1.00 0.00 H new ATOM 0 HG11 VAL A 213 3.387 -9.878 -5.400 1.00 0.00 H new ATOM 0 HG12 VAL A 213 4.052 -9.717 -3.757 1.00 0.00 H new ATOM 0 HG13 VAL A 213 3.029 -11.114 -4.170 1.00 0.00 H new ATOM 0 HG21 VAL A 213 0.981 -9.494 -5.815 1.00 0.00 H new ATOM 0 HG22 VAL A 213 0.524 -10.713 -4.602 1.00 0.00 H new ATOM 0 HG23 VAL A 213 -0.103 -9.053 -4.475 1.00 0.00 H new ATOM 399 N HIS A 214 2.488 -7.836 -0.860 1.00 0.00 N ATOM 400 CA HIS A 214 3.480 -7.171 -0.023 1.00 0.00 C ATOM 401 C HIS A 214 3.426 -7.699 1.407 1.00 0.00 C ATOM 402 O HIS A 214 4.443 -7.745 2.101 1.00 0.00 O ATOM 403 CB HIS A 214 3.254 -5.659 -0.030 1.00 0.00 C ATOM 404 CG HIS A 214 3.744 -4.975 1.209 1.00 0.00 C ATOM 405 ND1 HIS A 214 5.057 -4.591 1.388 1.00 0.00 N ATOM 406 CD2 HIS A 214 3.089 -4.604 2.334 1.00 0.00 C ATOM 407 CE1 HIS A 214 5.188 -4.016 2.569 1.00 0.00 C ATOM 408 NE2 HIS A 214 4.008 -4.010 3.164 1.00 0.00 N ATOM 0 H HIS A 214 1.559 -7.416 -0.827 1.00 0.00 H new ATOM 0 HA HIS A 214 4.467 -7.385 -0.433 1.00 0.00 H new ATOM 0 HB2 HIS A 214 3.757 -5.229 -0.896 1.00 0.00 H new ATOM 0 HB3 HIS A 214 2.189 -5.460 -0.148 1.00 0.00 H new ATOM 0 HD1 HIS A 214 5.809 -4.730 0.713 1.00 0.00 H new ATOM 0 HD2 HIS A 214 2.039 -4.748 2.541 1.00 0.00 H new ATOM 0 HE1 HIS A 214 6.104 -3.618 2.979 1.00 0.00 H new ATOM 416 N ILE A 215 2.235 -8.097 1.841 1.00 0.00 N ATOM 417 CA ILE A 215 2.050 -8.622 3.189 1.00 0.00 C ATOM 418 C ILE A 215 2.963 -9.816 3.443 1.00 0.00 C ATOM 419 O ILE A 215 3.257 -10.152 4.591 1.00 0.00 O ATOM 420 CB ILE A 215 0.589 -9.045 3.432 1.00 0.00 C ATOM 421 CG1 ILE A 215 -0.350 -7.854 3.230 1.00 0.00 C ATOM 422 CG2 ILE A 215 0.431 -9.620 4.831 1.00 0.00 C ATOM 423 CD1 ILE A 215 -1.793 -8.252 3.014 1.00 0.00 C ATOM 0 H ILE A 215 1.384 -8.066 1.280 1.00 0.00 H new ATOM 0 HA ILE A 215 2.306 -7.819 3.880 1.00 0.00 H new ATOM 0 HB ILE A 215 0.325 -9.818 2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 215 -0.288 -7.201 4.101 1.00 0.00 H new ATOM 0 HG13 ILE A 215 -0.009 -7.274 2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -0.607 -9.914 4.988 1.00 0.00 H new ATOM 0 HG22 ILE A 215 1.076 -10.492 4.941 1.00 0.00 H new ATOM 0 HG23 ILE A 215 0.710 -8.867 5.568 1.00 0.00 H new ATOM 0 HD11 ILE A 215 -2.401 -7.357 2.878 1.00 0.00 H new ATOM 0 HD12 ILE A 215 -1.868 -8.880 2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -2.152 -8.806 3.882 1.00 0.00 H new ATOM 435 N ARG A 216 3.409 -10.453 2.366 1.00 0.00 N ATOM 436 CA ARG A 216 4.289 -11.611 2.472 1.00 0.00 C ATOM 437 C ARG A 216 5.535 -11.273 3.286 1.00 0.00 C ATOM 438 O ARG A 216 6.154 -12.151 3.887 1.00 0.00 O ATOM 439 CB ARG A 216 4.693 -12.101 1.080 1.00 0.00 C ATOM 440 CG ARG A 216 3.511 -12.399 0.173 1.00 0.00 C ATOM 441 CD ARG A 216 3.963 -12.719 -1.244 1.00 0.00 C ATOM 442 NE ARG A 216 4.230 -14.143 -1.423 1.00 0.00 N ATOM 443 CZ ARG A 216 4.251 -14.743 -2.609 1.00 0.00 C ATOM 444 NH1 ARG A 216 4.022 -14.046 -3.712 1.00 0.00 N ATOM 445 NH2 ARG A 216 4.502 -16.044 -2.691 1.00 0.00 N ATOM 0 H ARG A 216 3.176 -10.187 1.409 1.00 0.00 H new ATOM 0 HA ARG A 216 3.745 -12.404 2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 216 5.322 -11.347 0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 216 5.298 -13.002 1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 216 2.946 -13.240 0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 216 2.838 -11.542 0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 216 3.195 -12.402 -1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 216 4.863 -12.149 -1.475 1.00 0.00 H new ATOM 0 HE ARG A 216 4.410 -14.708 -0.593 1.00 0.00 H new ATOM 0 HH11 ARG A 216 3.829 -13.046 -3.653 1.00 0.00 H new ATOM 0 HH12 ARG A 216 4.039 -14.509 -4.621 1.00 0.00 H new ATOM 0 HH21 ARG A 216 4.679 -16.584 -1.844 1.00 0.00 H new ATOM 0 HH22 ARG A 216 4.518 -16.504 -3.601 1.00 0.00 H new ATOM 459 N VAL A 217 5.899 -9.995 3.299 1.00 0.00 N ATOM 460 CA VAL A 217 7.070 -9.540 4.038 1.00 0.00 C ATOM 461 C VAL A 217 6.743 -9.333 5.513 1.00 0.00 C ATOM 462 O VAL A 217 7.623 -9.404 6.371 1.00 0.00 O ATOM 463 CB VAL A 217 7.626 -8.227 3.457 1.00 0.00 C ATOM 464 CG1 VAL A 217 7.840 -8.354 1.957 1.00 0.00 C ATOM 465 CG2 VAL A 217 6.693 -7.068 3.774 1.00 0.00 C ATOM 0 H VAL A 217 5.399 -9.256 2.805 1.00 0.00 H new ATOM 0 HA VAL A 217 7.826 -10.319 3.943 1.00 0.00 H new ATOM 0 HB VAL A 217 8.591 -8.025 3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 217 8.233 -7.416 1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 217 8.550 -9.157 1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 217 6.891 -8.580 1.472 1.00 0.00 H new ATOM 0 HG21 VAL A 217 7.101 -6.148 3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 217 5.712 -7.261 3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 217 6.596 -6.964 4.855 1.00 0.00 H new ATOM 475 N HIS A 218 5.471 -9.077 5.801 1.00 0.00 N ATOM 476 CA HIS A 218 5.026 -8.861 7.173 1.00 0.00 C ATOM 477 C HIS A 218 4.414 -10.132 7.753 1.00 0.00 C ATOM 478 O HIS A 218 5.031 -10.813 8.573 1.00 0.00 O ATOM 479 CB HIS A 218 4.009 -7.720 7.228 1.00 0.00 C ATOM 480 CG HIS A 218 4.578 -6.391 6.838 1.00 0.00 C ATOM 481 ND1 HIS A 218 5.630 -5.798 7.504 1.00 0.00 N ATOM 482 CD2 HIS A 218 4.237 -5.539 5.843 1.00 0.00 C ATOM 483 CE1 HIS A 218 5.910 -4.639 6.936 1.00 0.00 C ATOM 484 NE2 HIS A 218 5.079 -4.458 5.926 1.00 0.00 N ATOM 0 H HIS A 218 4.730 -9.014 5.103 1.00 0.00 H new ATOM 0 HA HIS A 218 5.896 -8.592 7.772 1.00 0.00 H new ATOM 0 HB2 HIS A 218 3.174 -7.956 6.568 1.00 0.00 H new ATOM 0 HB3 HIS A 218 3.607 -7.651 8.239 1.00 0.00 H new ATOM 0 HD1 HIS A 218 6.116 -6.193 8.309 1.00 0.00 H new ATOM 0 HD2 HIS A 218 3.449 -5.683 5.119 1.00 0.00 H new ATOM 0 HE1 HIS A 218 6.687 -3.955 7.245 1.00 0.00 H new ATOM 492 N THR A 219 3.196 -10.447 7.322 1.00 0.00 N ATOM 493 CA THR A 219 2.500 -11.635 7.799 1.00 0.00 C ATOM 494 C THR A 219 2.507 -12.737 6.746 1.00 0.00 C ATOM 495 O THR A 219 2.546 -12.463 5.548 1.00 0.00 O ATOM 496 CB THR A 219 1.042 -11.316 8.183 1.00 0.00 C ATOM 497 OG1 THR A 219 0.956 -9.991 8.718 1.00 0.00 O ATOM 498 CG2 THR A 219 0.520 -12.316 9.203 1.00 0.00 C ATOM 0 H THR A 219 2.672 -9.895 6.643 1.00 0.00 H new ATOM 0 HA THR A 219 3.034 -11.980 8.684 1.00 0.00 H new ATOM 0 HB THR A 219 0.429 -11.385 7.285 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.026 -9.795 8.958 1.00 0.00 H new ATOM 0 HG21 THR A 219 -0.511 -12.070 9.459 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.560 -13.320 8.781 1.00 0.00 H new ATOM 0 HG23 THR A 219 1.136 -12.275 10.101 1.00 0.00 H new