USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 194 GLN : amide:sc= -6.97! C(o=-7!,f=-11!) USER MOD Single : A 197 THR OG1 : rot 180:sc= -0.741 USER MOD Single : A 203 TYR OH : rot 180:sc= 0 USER MOD Single : A 204 TYR OH : rot 180:sc= 0 USER MOD Single : A 206 ASN : amide:sc= -5.7! C(o=-5.7!,f=-9.6!) USER MOD Single : A 207 HIS : no HD1:sc= -2.54 K(o=-2.5,f=-3.5!) USER MOD Single : A 208 LYS NZ :NH3+ -121:sc= -1.96! (180deg=-3.87!) USER MOD Single : A 209 ASN : amide:sc= -4.31! K(o=-4.3!,f=-3.1) USER MOD Single : A 210 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 211 THR OG1 : rot 180:sc= -0.0602 USER MOD Single : A 212 THR OG1 : rot 180:sc= 0 USER MOD Single : A 213 SER OG : rot -9:sc= 0.733! USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.546 8.514 -6.915 1.00 0.00 N ATOM 176 CA GLY A 191 24.791 8.593 -5.464 1.00 0.00 C ATOM 177 C GLY A 191 24.700 10.040 -4.990 1.00 0.00 C ATOM 178 O GLY A 191 24.835 10.322 -3.799 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.062 7.982 -4.931 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.776 8.188 -5.232 1.00 0.00 H new ATOM 182 N TRP A 192 24.466 10.945 -5.936 1.00 0.00 N ATOM 183 CA TRP A 192 24.357 12.365 -5.635 1.00 0.00 C ATOM 184 C TRP A 192 23.591 13.071 -6.746 1.00 0.00 C ATOM 185 O TRP A 192 24.188 13.705 -7.616 1.00 0.00 O ATOM 186 CB TRP A 192 25.750 12.989 -5.502 1.00 0.00 C ATOM 187 CG TRP A 192 26.442 12.414 -4.309 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.430 11.490 -4.347 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.222 12.722 -2.903 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.822 11.205 -3.051 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.106 11.939 -2.127 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.345 13.594 -2.235 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.121 12.021 -0.732 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.356 13.680 -0.833 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.242 12.893 -0.083 1.00 0.00 C ATOM 0 H TRP A 192 24.348 10.716 -6.923 1.00 0.00 H new ATOM 0 HA TRP A 192 23.823 12.481 -4.692 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.334 12.796 -6.402 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.667 14.071 -5.401 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.844 11.048 -5.241 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.551 10.534 -2.808 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.658 14.202 -2.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.807 11.415 -0.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.679 14.355 -0.330 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.245 12.961 0.995 1.00 0.00 H new ATOM 206 N GLU A 193 22.266 12.958 -6.709 1.00 0.00 N ATOM 207 CA GLU A 193 21.411 13.594 -7.725 1.00 0.00 C ATOM 208 C GLU A 193 20.544 14.677 -7.083 1.00 0.00 C ATOM 209 O GLU A 193 19.828 14.417 -6.117 1.00 0.00 O ATOM 210 CB GLU A 193 20.525 12.541 -8.421 1.00 0.00 C ATOM 211 CG GLU A 193 19.698 13.204 -9.527 1.00 0.00 C ATOM 212 CD GLU A 193 18.887 12.148 -10.269 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.788 11.041 -9.764 1.00 0.00 O ATOM 214 OE2 GLU A 193 18.374 12.461 -11.331 1.00 0.00 O ATOM 0 H GLU A 193 21.757 12.437 -5.995 1.00 0.00 H new ATOM 0 HA GLU A 193 22.051 14.057 -8.476 1.00 0.00 H new ATOM 0 HB2 GLU A 193 21.147 11.752 -8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.864 12.071 -7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 193 19.032 13.952 -9.097 1.00 0.00 H new ATOM 0 HG3 GLU A 193 20.356 13.726 -10.222 1.00 0.00 H new ATOM 221 N GLN A 194 20.632 15.897 -7.612 1.00 0.00 N ATOM 222 CA GLN A 194 19.862 17.017 -7.070 1.00 0.00 C ATOM 223 C GLN A 194 18.400 16.904 -7.465 1.00 0.00 C ATOM 224 O GLN A 194 18.074 16.547 -8.597 1.00 0.00 O ATOM 225 CB GLN A 194 20.449 18.344 -7.564 1.00 0.00 C ATOM 226 CG GLN A 194 19.761 19.523 -6.869 1.00 0.00 C ATOM 227 CD GLN A 194 18.369 19.743 -7.455 1.00 0.00 C ATOM 228 OE1 GLN A 194 17.373 19.668 -6.736 1.00 0.00 O ATOM 229 NE2 GLN A 194 18.244 19.993 -8.729 1.00 0.00 N ATOM 0 H GLN A 194 21.223 16.134 -8.408 1.00 0.00 H new ATOM 0 HA GLN A 194 19.923 16.987 -5.982 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.520 18.371 -7.366 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.322 18.426 -8.644 1.00 0.00 H new ATOM 0 HG2 GLN A 194 19.686 19.330 -5.799 1.00 0.00 H new ATOM 0 HG3 GLN A 194 20.361 20.425 -6.989 1.00 0.00 H new ATOM 0 HE21 GLN A 194 19.073 20.054 -9.320 1.00 0.00 H new ATOM 0 HE22 GLN A 194 17.317 20.127 -9.134 1.00 0.00 H new ATOM 238 N ALA A 195 17.523 17.213 -6.515 1.00 0.00 N ATOM 239 CA ALA A 195 16.087 17.140 -6.765 1.00 0.00 C ATOM 240 C ALA A 195 15.308 17.866 -5.670 1.00 0.00 C ATOM 241 O ALA A 195 15.845 18.178 -4.607 1.00 0.00 O ATOM 242 CB ALA A 195 15.636 15.677 -6.833 1.00 0.00 C ATOM 0 H ALA A 195 17.777 17.513 -5.574 1.00 0.00 H new ATOM 0 HA ALA A 195 15.884 17.626 -7.719 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.563 15.635 -7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.165 15.170 -7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.859 15.183 -5.887 1.00 0.00 H new ATOM 248 N ILE A 196 14.039 18.139 -5.953 1.00 0.00 N ATOM 249 CA ILE A 196 13.162 18.843 -5.014 1.00 0.00 C ATOM 250 C ILE A 196 12.377 17.853 -4.127 1.00 0.00 C ATOM 251 O ILE A 196 11.885 16.838 -4.618 1.00 0.00 O ATOM 252 CB ILE A 196 12.177 19.754 -5.818 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.796 19.094 -6.037 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.758 20.083 -7.203 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.906 17.781 -6.838 1.00 0.00 C ATOM 0 H ILE A 196 13.589 17.883 -6.831 1.00 0.00 H new ATOM 0 HA ILE A 196 13.776 19.456 -4.354 1.00 0.00 H new ATOM 0 HB ILE A 196 12.047 20.655 -5.219 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.333 18.892 -5.071 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.142 19.788 -6.565 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.060 20.718 -7.749 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.707 20.606 -7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.919 19.159 -7.759 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.913 17.350 -6.969 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.344 17.986 -7.815 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.538 17.077 -6.297 1.00 0.00 H new ATOM 267 N THR A 197 12.230 18.165 -2.832 1.00 0.00 N ATOM 268 CA THR A 197 11.458 17.301 -1.941 1.00 0.00 C ATOM 269 C THR A 197 9.969 17.549 -2.183 1.00 0.00 C ATOM 270 O THR A 197 9.600 18.610 -2.675 1.00 0.00 O ATOM 271 CB THR A 197 11.792 17.617 -0.467 1.00 0.00 C ATOM 272 OG1 THR A 197 10.633 17.452 0.335 1.00 0.00 O ATOM 273 CG2 THR A 197 12.278 19.065 -0.320 1.00 0.00 C ATOM 0 H THR A 197 12.628 18.993 -2.389 1.00 0.00 H new ATOM 0 HA THR A 197 11.707 16.260 -2.144 1.00 0.00 H new ATOM 0 HB THR A 197 12.578 16.934 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 197 10.851 17.652 1.269 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.508 19.267 0.726 1.00 0.00 H new ATOM 0 HG22 THR A 197 13.174 19.211 -0.923 1.00 0.00 H new ATOM 0 HG23 THR A 197 11.498 19.747 -0.658 1.00 0.00 H new ATOM 281 N PRO A 198 9.105 16.624 -1.837 1.00 0.00 N ATOM 282 CA PRO A 198 7.639 16.823 -2.017 1.00 0.00 C ATOM 283 C PRO A 198 7.194 18.219 -1.564 1.00 0.00 C ATOM 284 O PRO A 198 6.108 18.682 -1.915 1.00 0.00 O ATOM 285 CB PRO A 198 7.016 15.735 -1.131 1.00 0.00 C ATOM 286 CG PRO A 198 8.035 14.636 -1.079 1.00 0.00 C ATOM 287 CD PRO A 198 9.412 15.296 -1.264 1.00 0.00 C ATOM 0 HA PRO A 198 7.336 16.751 -3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.798 16.117 -0.134 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.074 15.379 -1.549 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.985 14.107 -0.127 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.851 13.901 -1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.942 15.385 -0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.047 14.712 -1.930 1.00 0.00 H new ATOM 295 N GLU A 199 8.033 18.876 -0.765 1.00 0.00 N ATOM 296 CA GLU A 199 7.707 20.214 -0.249 1.00 0.00 C ATOM 297 C GLU A 199 8.048 21.315 -1.261 1.00 0.00 C ATOM 298 O GLU A 199 7.519 22.424 -1.175 1.00 0.00 O ATOM 299 CB GLU A 199 8.460 20.448 1.069 1.00 0.00 C ATOM 300 CG GLU A 199 8.053 21.794 1.675 1.00 0.00 C ATOM 301 CD GLU A 199 8.748 21.989 3.018 1.00 0.00 C ATOM 302 OE1 GLU A 199 9.638 21.211 3.316 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.381 22.911 3.728 1.00 0.00 O ATOM 0 H GLU A 199 8.936 18.512 -0.460 1.00 0.00 H new ATOM 0 HA GLU A 199 6.632 20.260 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.240 19.643 1.770 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.535 20.431 0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.320 22.604 0.996 1.00 0.00 H new ATOM 0 HG3 GLU A 199 6.972 21.832 1.806 1.00 0.00 H new ATOM 310 N GLY A 200 8.914 21.014 -2.226 1.00 0.00 N ATOM 311 CA GLY A 200 9.294 22.003 -3.247 1.00 0.00 C ATOM 312 C GLY A 200 10.644 22.652 -2.921 1.00 0.00 C ATOM 313 O GLY A 200 11.119 23.500 -3.676 1.00 0.00 O ATOM 0 H GLY A 200 9.365 20.105 -2.327 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.347 21.519 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.525 22.773 -3.314 1.00 0.00 H new ATOM 317 N GLU A 201 11.261 22.265 -1.797 1.00 0.00 N ATOM 318 CA GLU A 201 12.552 22.843 -1.420 1.00 0.00 C ATOM 319 C GLU A 201 13.687 22.090 -2.113 1.00 0.00 C ATOM 320 O GLU A 201 13.838 20.885 -1.929 1.00 0.00 O ATOM 321 CB GLU A 201 12.728 22.752 0.103 1.00 0.00 C ATOM 322 CG GLU A 201 14.036 23.429 0.523 1.00 0.00 C ATOM 323 CD GLU A 201 14.194 23.370 2.038 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.430 22.657 2.668 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.087 24.028 2.545 1.00 0.00 O ATOM 0 H GLU A 201 10.895 21.569 -1.147 1.00 0.00 H new ATOM 0 HA GLU A 201 12.579 23.888 -1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 201 11.885 23.229 0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.734 21.707 0.414 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.881 22.936 0.042 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.041 24.467 0.189 1.00 0.00 H new ATOM 332 N ILE A 202 14.474 22.798 -2.923 1.00 0.00 N ATOM 333 CA ILE A 202 15.577 22.160 -3.636 1.00 0.00 C ATOM 334 C ILE A 202 16.663 21.749 -2.651 1.00 0.00 C ATOM 335 O ILE A 202 17.050 22.512 -1.764 1.00 0.00 O ATOM 336 CB ILE A 202 16.092 23.096 -4.775 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.368 22.295 -6.083 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.381 23.823 -4.354 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.207 23.206 -7.301 1.00 0.00 C ATOM 0 H ILE A 202 14.370 23.797 -3.099 1.00 0.00 H new ATOM 0 HA ILE A 202 15.234 21.246 -4.120 1.00 0.00 H new ATOM 0 HB ILE A 202 15.308 23.830 -4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.376 21.881 -6.059 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.679 21.453 -6.155 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.717 24.468 -5.166 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.185 24.427 -3.468 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.155 23.090 -4.129 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.402 22.636 -8.210 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.191 23.599 -7.330 1.00 0.00 H new ATOM 0 HD13 ILE A 202 16.914 24.033 -7.233 1.00 0.00 H new ATOM 351 N TYR A 203 17.121 20.512 -2.814 1.00 0.00 N ATOM 352 CA TYR A 203 18.139 19.948 -1.940 1.00 0.00 C ATOM 353 C TYR A 203 18.834 18.779 -2.656 1.00 0.00 C ATOM 354 O TYR A 203 18.383 18.349 -3.717 1.00 0.00 O ATOM 355 CB TYR A 203 17.508 19.538 -0.586 1.00 0.00 C ATOM 356 CG TYR A 203 16.770 18.209 -0.668 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.572 18.095 -1.395 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.275 17.095 0.011 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.895 16.872 -1.448 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.599 15.873 -0.038 1.00 0.00 C ATOM 361 CZ TYR A 203 15.412 15.757 -0.772 1.00 0.00 C ATOM 362 OH TYR A 203 14.746 14.548 -0.817 1.00 0.00 O ATOM 0 H TYR A 203 16.800 19.880 -3.547 1.00 0.00 H new ATOM 0 HA TYR A 203 18.903 20.692 -1.716 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.290 19.470 0.170 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.816 20.315 -0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.173 18.954 -1.914 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.192 17.180 0.576 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.976 16.786 -2.008 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.992 15.017 0.491 1.00 0.00 H new ATOM 0 HH TYR A 203 15.242 13.882 -0.296 1.00 0.00 H new ATOM 372 N TYR A 204 19.958 18.303 -2.115 1.00 0.00 N ATOM 373 CA TYR A 204 20.728 17.226 -2.758 1.00 0.00 C ATOM 374 C TYR A 204 20.398 15.868 -2.112 1.00 0.00 C ATOM 375 O TYR A 204 20.165 15.800 -0.906 1.00 0.00 O ATOM 376 CB TYR A 204 22.231 17.563 -2.620 1.00 0.00 C ATOM 377 CG TYR A 204 22.684 18.488 -3.748 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.918 19.615 -4.121 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.888 18.223 -4.418 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.355 20.452 -5.148 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.321 19.068 -5.449 1.00 0.00 C ATOM 382 CZ TYR A 204 23.552 20.180 -5.812 1.00 0.00 C ATOM 383 OH TYR A 204 23.972 21.009 -6.833 1.00 0.00 O ATOM 0 H TYR A 204 20.356 18.641 -1.239 1.00 0.00 H new ATOM 0 HA TYR A 204 20.466 17.151 -3.813 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.415 18.039 -1.657 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.818 16.645 -2.639 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.991 19.829 -3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.483 17.366 -4.139 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.766 21.312 -5.430 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.248 18.861 -5.963 1.00 0.00 H new ATOM 0 HH TYR A 204 24.824 20.682 -7.190 1.00 0.00 H new ATOM 393 N ILE A 205 20.345 14.788 -2.922 1.00 0.00 N ATOM 394 CA ILE A 205 20.003 13.453 -2.400 1.00 0.00 C ATOM 395 C ILE A 205 21.205 12.520 -2.434 1.00 0.00 C ATOM 396 O ILE A 205 21.850 12.359 -3.469 1.00 0.00 O ATOM 397 CB ILE A 205 18.909 12.798 -3.266 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.684 13.717 -3.381 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.486 11.479 -2.615 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.722 13.175 -4.445 1.00 0.00 C ATOM 0 H ILE A 205 20.532 14.816 -3.924 1.00 0.00 H new ATOM 0 HA ILE A 205 19.662 13.597 -1.375 1.00 0.00 H new ATOM 0 HB ILE A 205 19.308 12.621 -4.265 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.176 13.782 -2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.000 14.727 -3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.712 11.007 -3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.348 10.815 -2.545 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.097 11.675 -1.616 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.856 13.832 -4.521 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.231 13.133 -5.408 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.395 12.174 -4.164 1.00 0.00 H new ATOM 412 N ASN A 206 21.464 11.864 -1.304 1.00 0.00 N ATOM 413 CA ASN A 206 22.557 10.890 -1.216 1.00 0.00 C ATOM 414 C ASN A 206 21.965 9.487 -1.278 1.00 0.00 C ATOM 415 O ASN A 206 21.447 8.984 -0.282 1.00 0.00 O ATOM 416 CB ASN A 206 23.345 11.059 0.095 1.00 0.00 C ATOM 417 CG ASN A 206 24.640 10.259 0.016 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.243 10.161 -1.053 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.105 9.680 1.088 1.00 0.00 N ATOM 0 H ASN A 206 20.937 11.986 -0.440 1.00 0.00 H new ATOM 0 HA ASN A 206 23.244 11.052 -2.046 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.566 12.113 0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.745 10.718 0.939 1.00 0.00 H new ATOM 0 HD21 ASN A 206 25.971 9.143 1.043 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.602 9.764 1.972 1.00 0.00 H new ATOM 426 N HIS A 207 22.031 8.849 -2.449 1.00 0.00 N ATOM 427 CA HIS A 207 21.475 7.503 -2.593 1.00 0.00 C ATOM 428 C HIS A 207 22.500 6.462 -2.167 1.00 0.00 C ATOM 429 O HIS A 207 22.331 5.268 -2.414 1.00 0.00 O ATOM 430 CB HIS A 207 21.040 7.249 -4.041 1.00 0.00 C ATOM 431 CG HIS A 207 19.904 8.170 -4.390 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.587 7.885 -4.064 1.00 0.00 N ATOM 433 CD2 HIS A 207 19.877 9.382 -5.036 1.00 0.00 C ATOM 434 CE1 HIS A 207 17.829 8.906 -4.508 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.567 9.845 -5.108 1.00 0.00 N ATOM 0 H HIS A 207 22.454 9.233 -3.294 1.00 0.00 H new ATOM 0 HA HIS A 207 20.599 7.423 -1.949 1.00 0.00 H new ATOM 0 HB2 HIS A 207 21.878 7.414 -4.718 1.00 0.00 H new ATOM 0 HB3 HIS A 207 20.732 6.211 -4.163 1.00 0.00 H new ATOM 0 HD2 HIS A 207 20.741 9.897 -5.428 1.00 0.00 H new ATOM 0 HE1 HIS A 207 16.756 8.959 -4.393 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.240 10.715 -5.529 1.00 0.00 H new ATOM 443 N LYS A 208 23.566 6.925 -1.517 1.00 0.00 N ATOM 444 CA LYS A 208 24.619 6.026 -1.049 1.00 0.00 C ATOM 445 C LYS A 208 24.259 5.456 0.318 1.00 0.00 C ATOM 446 O LYS A 208 24.859 4.483 0.773 1.00 0.00 O ATOM 447 CB LYS A 208 25.955 6.774 -0.949 1.00 0.00 C ATOM 448 CG LYS A 208 26.499 7.103 -2.343 1.00 0.00 C ATOM 449 CD LYS A 208 27.820 7.861 -2.179 1.00 0.00 C ATOM 450 CE LYS A 208 28.403 8.218 -3.548 1.00 0.00 C ATOM 451 NZ LYS A 208 29.675 8.970 -3.355 1.00 0.00 N ATOM 0 H LYS A 208 23.723 7.910 -1.304 1.00 0.00 H new ATOM 0 HA LYS A 208 24.715 5.211 -1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.820 7.694 -0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.678 6.166 -0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.655 6.188 -2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.781 7.707 -2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.656 8.769 -1.598 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.531 7.250 -1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.586 7.313 -4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.692 8.820 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.597 9.905 -3.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.857 9.089 -2.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.460 8.442 -3.788 1.00 0.00 H new ATOM 465 N ASN A 209 23.275 6.073 0.971 1.00 0.00 N ATOM 466 CA ASN A 209 22.837 5.619 2.291 1.00 0.00 C ATOM 467 C ASN A 209 21.390 6.039 2.535 1.00 0.00 C ATOM 468 O ASN A 209 20.867 5.901 3.641 1.00 0.00 O ATOM 469 CB ASN A 209 23.740 6.207 3.381 1.00 0.00 C ATOM 470 CG ASN A 209 25.179 5.732 3.171 1.00 0.00 C ATOM 471 OD1 ASN A 209 25.611 4.779 3.818 1.00 0.00 O ATOM 472 ND2 ASN A 209 25.951 6.328 2.296 1.00 0.00 N ATOM 0 H ASN A 209 22.769 6.882 0.611 1.00 0.00 H new ATOM 0 HA ASN A 209 22.904 4.532 2.326 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.699 7.296 3.353 1.00 0.00 H new ATOM 0 HB3 ASN A 209 23.386 5.900 4.365 1.00 0.00 H new ATOM 0 HD21 ASN A 209 26.907 6.001 2.153 1.00 0.00 H new ATOM 0 HD22 ASN A 209 25.596 7.118 1.758 1.00 0.00 H new ATOM 479 N LYS A 210 20.746 6.544 1.487 1.00 0.00 N ATOM 480 CA LYS A 210 19.359 6.978 1.586 1.00 0.00 C ATOM 481 C LYS A 210 19.214 8.078 2.640 1.00 0.00 C ATOM 482 O LYS A 210 18.430 7.958 3.582 1.00 0.00 O ATOM 483 CB LYS A 210 18.468 5.765 1.939 1.00 0.00 C ATOM 484 CG LYS A 210 17.095 5.864 1.258 1.00 0.00 C ATOM 485 CD LYS A 210 16.383 7.153 1.684 1.00 0.00 C ATOM 486 CE LYS A 210 14.987 7.178 1.061 1.00 0.00 C ATOM 487 NZ LYS A 210 14.267 8.410 1.495 1.00 0.00 N ATOM 0 H LYS A 210 21.162 6.662 0.563 1.00 0.00 H new ATOM 0 HA LYS A 210 19.042 7.389 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.964 4.845 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 210 18.337 5.709 3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 210 17.216 5.848 0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 210 16.486 4.999 1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 210 16.312 7.203 2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 210 16.955 8.023 1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 210 15.062 7.153 -0.026 1.00 0.00 H new ATOM 0 HE3 LYS A 210 14.427 6.292 1.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 13.318 8.425 1.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 14.183 8.416 2.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 14.798 9.249 1.186 1.00 0.00 H new ATOM 501 N THR A 211 19.979 9.155 2.464 1.00 0.00 N ATOM 502 CA THR A 211 19.944 10.287 3.392 1.00 0.00 C ATOM 503 C THR A 211 19.809 11.598 2.624 1.00 0.00 C ATOM 504 O THR A 211 20.000 11.642 1.409 1.00 0.00 O ATOM 505 CB THR A 211 21.226 10.324 4.231 1.00 0.00 C ATOM 506 OG1 THR A 211 22.331 10.628 3.393 1.00 0.00 O ATOM 507 CG2 THR A 211 21.457 8.966 4.903 1.00 0.00 C ATOM 0 H THR A 211 20.631 9.268 1.688 1.00 0.00 H new ATOM 0 HA THR A 211 19.083 10.164 4.050 1.00 0.00 H new ATOM 0 HB THR A 211 21.124 11.090 5.000 1.00 0.00 H new ATOM 0 HG1 THR A 211 23.151 10.654 3.929 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.371 9.004 5.496 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.613 8.733 5.552 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.552 8.194 4.140 1.00 0.00 H new ATOM 515 N THR A 212 19.475 12.666 3.346 1.00 0.00 N ATOM 516 CA THR A 212 19.307 13.993 2.740 1.00 0.00 C ATOM 517 C THR A 212 20.482 14.896 3.128 1.00 0.00 C ATOM 518 O THR A 212 20.960 14.838 4.260 1.00 0.00 O ATOM 519 CB THR A 212 17.990 14.600 3.235 1.00 0.00 C ATOM 520 OG1 THR A 212 18.078 14.859 4.629 1.00 0.00 O ATOM 521 CG2 THR A 212 16.855 13.607 2.977 1.00 0.00 C ATOM 0 H THR A 212 19.314 12.642 4.353 1.00 0.00 H new ATOM 0 HA THR A 212 19.283 13.903 1.654 1.00 0.00 H new ATOM 0 HB THR A 212 17.796 15.533 2.706 1.00 0.00 H new ATOM 0 HG1 THR A 212 17.235 15.249 4.943 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.914 14.031 3.327 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.786 13.403 1.909 1.00 0.00 H new ATOM 0 HG23 THR A 212 17.055 12.679 3.512 1.00 0.00 H new ATOM 529 N SER A 213 20.972 15.714 2.185 1.00 0.00 N ATOM 530 CA SER A 213 22.118 16.593 2.477 1.00 0.00 C ATOM 531 C SER A 213 21.941 17.963 1.804 1.00 0.00 C ATOM 532 O SER A 213 21.754 18.033 0.590 1.00 0.00 O ATOM 533 CB SER A 213 23.399 15.935 1.951 1.00 0.00 C ATOM 534 OG SER A 213 23.544 16.241 0.570 1.00 0.00 O ATOM 0 H SER A 213 20.605 15.787 1.236 1.00 0.00 H new ATOM 0 HA SER A 213 22.181 16.741 3.555 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.263 16.295 2.509 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.354 14.855 2.095 1.00 0.00 H new ATOM 0 HG SER A 213 22.725 16.667 0.241 1.00 0.00 H new ATOM 540 N TRP A 214 22.013 19.056 2.582 1.00 0.00 N ATOM 541 CA TRP A 214 21.862 20.399 2.001 1.00 0.00 C ATOM 542 C TRP A 214 23.176 20.878 1.387 1.00 0.00 C ATOM 543 O TRP A 214 23.250 21.991 0.868 1.00 0.00 O ATOM 544 CB TRP A 214 21.392 21.416 3.052 1.00 0.00 C ATOM 545 CG TRP A 214 20.328 20.789 3.916 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.554 20.108 5.074 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.874 20.760 3.710 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.342 19.687 5.588 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.283 20.058 4.789 1.00 0.00 C ATOM 550 CE3 TRP A 214 18.013 21.270 2.708 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.903 19.872 4.877 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.626 21.078 2.797 1.00 0.00 C ATOM 553 CH2 TRP A 214 16.073 20.381 3.878 1.00 0.00 C ATOM 0 H TRP A 214 22.171 19.039 3.590 1.00 0.00 H new ATOM 0 HA TRP A 214 21.105 20.327 1.220 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.234 21.735 3.667 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.999 22.307 2.562 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.522 19.927 5.518 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.243 19.163 6.457 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.427 21.810 1.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.480 19.337 5.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.980 21.471 2.026 1.00 0.00 H new ATOM 0 HH2 TRP A 214 15.004 20.237 3.938 1.00 0.00 H new