USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 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 Set 1.1: A 206 ASN : amide:sc= -5.26! C(o=-6.1!,f=-6.3!) USER MOD Set 1.2: A 209 ASN :FLIP amide:sc= -2.11! C(o=-11!,f=-6.1!) USER MOD Set 1.3: A 211 THR OG1 : rot -69:sc= 1.28 USER MOD Set 2.1: A 194 GLN : amide:sc= -2.61! K(o=-1.4!,f=-6.8) USER MOD Set 2.2: A 204 TYR OH : rot -54:sc= 1.17 USER MOD Single : A 197 THR OG1 : rot 180:sc= -0.796 USER MOD Single : A 203 TYR OH : rot 180:sc= 0 USER MOD Single : A 207 HIS : no HD1:sc= -0.0788 X(o=-0.079,f=-0.31) USER MOD Single : A 208 LYS NZ :NH3+ -136:sc= -1.94! (180deg=-3.93!) USER MOD Single : A 210 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0251) USER MOD Single : A 212 THR OG1 : rot 15:sc= 0.429! USER MOD Single : A 213 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.867 8.529 -7.325 1.00 0.00 N ATOM 176 CA GLY A 191 24.912 8.556 -5.857 1.00 0.00 C ATOM 177 C GLY A 191 24.737 9.982 -5.347 1.00 0.00 C ATOM 178 O GLY A 191 24.841 10.243 -4.148 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.127 7.919 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.862 8.152 -5.508 1.00 0.00 H new ATOM 182 N TRP A 192 24.468 10.898 -6.275 1.00 0.00 N ATOM 183 CA TRP A 192 24.280 12.301 -5.934 1.00 0.00 C ATOM 184 C TRP A 192 23.426 12.983 -6.996 1.00 0.00 C ATOM 185 O TRP A 192 23.950 13.605 -7.922 1.00 0.00 O ATOM 186 CB TRP A 192 25.636 13.009 -5.839 1.00 0.00 C ATOM 187 CG TRP A 192 26.393 12.492 -4.658 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.389 11.579 -4.715 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.246 12.848 -3.254 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.859 11.349 -3.435 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.184 12.106 -2.500 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.395 13.733 -2.566 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.278 12.235 -1.114 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.486 13.866 -1.169 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.426 13.118 -0.447 1.00 0.00 C ATOM 0 H TRP A 192 24.376 10.691 -7.269 1.00 0.00 H new ATOM 0 HA TRP A 192 23.777 12.361 -4.969 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.209 12.843 -6.751 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.489 14.085 -5.746 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.757 11.107 -5.614 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.612 10.699 -3.210 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.668 14.313 -3.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 28.004 11.657 -0.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.828 14.548 -0.650 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.492 13.225 0.626 1.00 0.00 H new ATOM 206 N GLU A 193 22.107 12.864 -6.856 1.00 0.00 N ATOM 207 CA GLU A 193 21.172 13.482 -7.816 1.00 0.00 C ATOM 208 C GLU A 193 20.393 14.609 -7.140 1.00 0.00 C ATOM 209 O GLU A 193 19.710 14.390 -6.141 1.00 0.00 O ATOM 210 CB GLU A 193 20.192 12.432 -8.375 1.00 0.00 C ATOM 211 CG GLU A 193 19.297 13.083 -9.434 1.00 0.00 C ATOM 212 CD GLU A 193 18.369 12.041 -10.048 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.637 10.863 -9.882 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.400 12.437 -10.674 1.00 0.00 O ATOM 0 H GLU A 193 21.657 12.352 -6.097 1.00 0.00 H new ATOM 0 HA GLU A 193 21.752 13.892 -8.643 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.744 11.600 -8.812 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.582 12.023 -7.570 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.710 13.883 -8.983 1.00 0.00 H new ATOM 0 HG3 GLU A 193 19.911 13.537 -10.211 1.00 0.00 H new ATOM 221 N GLN A 194 20.507 15.818 -7.689 1.00 0.00 N ATOM 222 CA GLN A 194 19.813 16.980 -7.126 1.00 0.00 C ATOM 223 C GLN A 194 18.337 16.964 -7.502 1.00 0.00 C ATOM 224 O GLN A 194 17.978 16.667 -8.641 1.00 0.00 O ATOM 225 CB GLN A 194 20.475 18.274 -7.624 1.00 0.00 C ATOM 226 CG GLN A 194 19.786 19.498 -7.016 1.00 0.00 C ATOM 227 CD GLN A 194 20.462 20.773 -7.510 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.601 20.736 -7.976 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.827 21.908 -7.432 1.00 0.00 N ATOM 0 H GLN A 194 21.068 16.020 -8.517 1.00 0.00 H new ATOM 0 HA GLN A 194 19.887 16.936 -6.039 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.532 18.275 -7.357 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.421 18.322 -8.712 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.731 19.506 -7.290 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.833 19.449 -5.928 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.883 21.939 -7.046 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.274 22.766 -7.757 1.00 0.00 H new ATOM 238 N ALA A 195 17.481 17.284 -6.533 1.00 0.00 N ATOM 239 CA ALA A 195 16.039 17.294 -6.792 1.00 0.00 C ATOM 240 C ALA A 195 15.266 18.021 -5.691 1.00 0.00 C ATOM 241 O ALA A 195 15.796 18.293 -4.614 1.00 0.00 O ATOM 242 CB ALA A 195 15.524 15.858 -6.916 1.00 0.00 C ATOM 0 H ALA A 195 17.750 17.535 -5.582 1.00 0.00 H new ATOM 0 HA ALA A 195 15.876 17.832 -7.726 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.451 15.872 -7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.034 15.358 -7.739 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.719 15.320 -5.988 1.00 0.00 H new ATOM 248 N ILE A 196 14.008 18.342 -5.990 1.00 0.00 N ATOM 249 CA ILE A 196 13.142 19.056 -5.044 1.00 0.00 C ATOM 250 C ILE A 196 12.326 18.076 -4.174 1.00 0.00 C ATOM 251 O ILE A 196 11.753 17.116 -4.686 1.00 0.00 O ATOM 252 CB ILE A 196 12.193 20.018 -5.837 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.773 19.434 -6.030 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.776 20.315 -7.229 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.792 18.146 -6.878 1.00 0.00 C ATOM 0 H ILE A 196 13.562 18.120 -6.880 1.00 0.00 H new ATOM 0 HA ILE A 196 13.768 19.639 -4.369 1.00 0.00 H new ATOM 0 HB ILE A 196 12.117 20.927 -5.241 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.332 19.221 -5.056 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.137 20.177 -6.512 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.106 20.984 -7.769 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.752 20.788 -7.121 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.883 19.384 -7.785 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.775 17.769 -6.989 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.208 18.364 -7.862 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.406 17.394 -6.383 1.00 0.00 H new ATOM 267 N THR A 197 12.240 18.342 -2.862 1.00 0.00 N ATOM 268 CA THR A 197 11.450 17.492 -1.974 1.00 0.00 C ATOM 269 C THR A 197 9.974 17.846 -2.131 1.00 0.00 C ATOM 270 O THR A 197 9.656 18.950 -2.562 1.00 0.00 O ATOM 271 CB THR A 197 11.880 17.722 -0.508 1.00 0.00 C ATOM 272 OG1 THR A 197 10.765 17.537 0.350 1.00 0.00 O ATOM 273 CG2 THR A 197 12.411 19.151 -0.323 1.00 0.00 C ATOM 0 H THR A 197 12.702 19.127 -2.403 1.00 0.00 H new ATOM 0 HA THR A 197 11.611 16.446 -2.233 1.00 0.00 H new ATOM 0 HB THR A 197 12.667 17.009 -0.263 1.00 0.00 H new ATOM 0 HG1 THR A 197 11.040 17.682 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.710 19.297 0.715 1.00 0.00 H new ATOM 0 HG22 THR A 197 13.272 19.306 -0.973 1.00 0.00 H new ATOM 0 HG23 THR A 197 11.629 19.866 -0.579 1.00 0.00 H new ATOM 281 N PRO A 198 9.064 16.965 -1.792 1.00 0.00 N ATOM 282 CA PRO A 198 7.610 17.272 -1.903 1.00 0.00 C ATOM 283 C PRO A 198 7.284 18.661 -1.343 1.00 0.00 C ATOM 284 O PRO A 198 6.287 19.275 -1.725 1.00 0.00 O ATOM 285 CB PRO A 198 6.948 16.164 -1.074 1.00 0.00 C ATOM 286 CG PRO A 198 7.885 15.000 -1.168 1.00 0.00 C ATOM 287 CD PRO A 198 9.297 15.589 -1.296 1.00 0.00 C ATOM 0 HA PRO A 198 7.261 17.295 -2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.808 16.475 -0.039 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.963 15.911 -1.467 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.807 14.367 -0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.645 14.377 -2.029 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.817 15.592 -0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.909 15.012 -1.989 1.00 0.00 H new ATOM 295 N GLU A 199 8.134 19.149 -0.440 1.00 0.00 N ATOM 296 CA GLU A 199 7.927 20.475 0.161 1.00 0.00 C ATOM 297 C GLU A 199 8.224 21.588 -0.852 1.00 0.00 C ATOM 298 O GLU A 199 7.744 22.712 -0.705 1.00 0.00 O ATOM 299 CB GLU A 199 8.823 20.637 1.398 1.00 0.00 C ATOM 300 CG GLU A 199 8.538 21.985 2.065 1.00 0.00 C ATOM 301 CD GLU A 199 9.354 22.113 3.346 1.00 0.00 C ATOM 302 OE1 GLU A 199 10.254 21.311 3.534 1.00 0.00 O ATOM 303 OE2 GLU A 199 9.064 23.008 4.123 1.00 0.00 O ATOM 0 H GLU A 199 8.964 18.657 -0.109 1.00 0.00 H new ATOM 0 HA GLU A 199 6.882 20.556 0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.639 19.825 2.102 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.873 20.577 1.110 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.786 22.798 1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.475 22.072 2.290 1.00 0.00 H new ATOM 310 N GLY A 200 9.008 21.269 -1.885 1.00 0.00 N ATOM 311 CA GLY A 200 9.351 22.257 -2.920 1.00 0.00 C ATOM 312 C GLY A 200 10.738 22.870 -2.681 1.00 0.00 C ATOM 313 O GLY A 200 11.161 23.749 -3.431 1.00 0.00 O ATOM 0 H GLY A 200 9.415 20.345 -2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.327 21.781 -3.900 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.601 23.048 -2.932 1.00 0.00 H new ATOM 317 N GLU A 201 11.451 22.414 -1.638 1.00 0.00 N ATOM 318 CA GLU A 201 12.786 22.950 -1.346 1.00 0.00 C ATOM 319 C GLU A 201 13.856 22.158 -2.093 1.00 0.00 C ATOM 320 O GLU A 201 13.930 20.937 -1.973 1.00 0.00 O ATOM 321 CB GLU A 201 13.060 22.862 0.162 1.00 0.00 C ATOM 322 CG GLU A 201 12.129 23.809 0.922 1.00 0.00 C ATOM 323 CD GLU A 201 12.426 25.257 0.549 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.515 25.514 0.063 1.00 0.00 O ATOM 325 OE2 GLU A 201 11.556 26.089 0.751 1.00 0.00 O ATOM 0 H GLU A 201 11.131 21.689 -0.995 1.00 0.00 H new ATOM 0 HA GLU A 201 12.819 23.990 -1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.911 21.839 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 201 14.099 23.120 0.366 1.00 0.00 H new ATOM 0 HG2 GLU A 201 11.091 23.572 0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 201 12.255 23.670 1.996 1.00 0.00 H new ATOM 332 N ILE A 202 14.686 22.854 -2.868 1.00 0.00 N ATOM 333 CA ILE A 202 15.743 22.179 -3.617 1.00 0.00 C ATOM 334 C ILE A 202 16.800 21.663 -2.650 1.00 0.00 C ATOM 335 O ILE A 202 17.239 22.368 -1.741 1.00 0.00 O ATOM 336 CB ILE A 202 16.312 23.126 -4.720 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.477 22.371 -6.073 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.669 23.715 -4.299 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.346 23.343 -7.246 1.00 0.00 C ATOM 0 H ILE A 202 14.649 23.866 -2.993 1.00 0.00 H new ATOM 0 HA ILE A 202 15.344 21.311 -4.142 1.00 0.00 H new ATOM 0 HB ILE A 202 15.597 23.938 -4.848 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.450 21.880 -6.106 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.722 21.589 -6.155 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.041 24.370 -5.086 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.548 24.286 -3.378 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.381 22.906 -4.133 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.464 22.800 -8.184 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.363 23.814 -7.220 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.118 24.109 -7.171 1.00 0.00 H new ATOM 351 N TYR A 203 17.173 20.403 -2.846 1.00 0.00 N ATOM 352 CA TYR A 203 18.149 19.756 -1.974 1.00 0.00 C ATOM 353 C TYR A 203 18.843 18.605 -2.715 1.00 0.00 C ATOM 354 O TYR A 203 18.401 18.196 -3.788 1.00 0.00 O ATOM 355 CB TYR A 203 17.464 19.304 -0.655 1.00 0.00 C ATOM 356 CG TYR A 203 16.665 18.015 -0.815 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.510 17.976 -1.613 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.069 16.852 -0.140 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.777 16.794 -1.737 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.332 15.670 -0.258 1.00 0.00 C ATOM 361 CZ TYR A 203 15.184 15.641 -1.058 1.00 0.00 C ATOM 362 OH TYR A 203 14.458 14.474 -1.178 1.00 0.00 O ATOM 0 H TYR A 203 16.817 19.811 -3.597 1.00 0.00 H new ATOM 0 HA TYR A 203 18.929 20.466 -1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.224 19.162 0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.801 20.096 -0.305 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.187 18.865 -2.134 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.956 16.871 0.475 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.894 16.770 -2.358 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.648 14.781 0.267 1.00 0.00 H new ATOM 0 HH TYR A 203 14.879 13.770 -0.642 1.00 0.00 H new ATOM 372 N TYR A 204 19.958 18.119 -2.163 1.00 0.00 N ATOM 373 CA TYR A 204 20.744 17.053 -2.803 1.00 0.00 C ATOM 374 C TYR A 204 20.468 15.691 -2.139 1.00 0.00 C ATOM 375 O TYR A 204 20.285 15.618 -0.924 1.00 0.00 O ATOM 376 CB TYR A 204 22.236 17.429 -2.672 1.00 0.00 C ATOM 377 CG TYR A 204 22.672 18.346 -3.809 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.952 19.519 -4.108 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.819 18.029 -4.555 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.381 20.358 -5.141 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.244 18.873 -5.584 1.00 0.00 C ATOM 382 CZ TYR A 204 23.528 20.037 -5.877 1.00 0.00 C ATOM 383 OH TYR A 204 23.954 20.871 -6.892 1.00 0.00 O ATOM 0 H TYR A 204 20.339 18.445 -1.275 1.00 0.00 H new ATOM 0 HA TYR A 204 20.465 16.960 -3.853 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.407 17.923 -1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.844 16.524 -2.676 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.069 19.770 -3.540 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.374 17.130 -4.332 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.826 21.256 -5.372 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.127 18.626 -6.154 1.00 0.00 H new ATOM 0 HH TYR A 204 23.218 21.022 -7.522 1.00 0.00 H new ATOM 393 N ILE A 205 20.416 14.612 -2.947 1.00 0.00 N ATOM 394 CA ILE A 205 20.135 13.270 -2.426 1.00 0.00 C ATOM 395 C ILE A 205 21.371 12.378 -2.493 1.00 0.00 C ATOM 396 O ILE A 205 21.991 12.238 -3.544 1.00 0.00 O ATOM 397 CB ILE A 205 19.031 12.607 -3.267 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.915 13.628 -3.559 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.463 11.415 -2.494 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.667 12.915 -4.095 1.00 0.00 C ATOM 0 H ILE A 205 20.565 14.649 -3.955 1.00 0.00 H new ATOM 0 HA ILE A 205 19.823 13.381 -1.387 1.00 0.00 H new ATOM 0 HB ILE A 205 19.446 12.261 -4.214 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.667 14.175 -2.650 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.264 14.360 -4.287 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.679 10.939 -3.083 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.258 10.695 -2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.046 11.760 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.887 13.649 -4.297 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.916 12.388 -5.016 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.310 12.200 -3.354 1.00 0.00 H new ATOM 412 N ASN A 206 21.695 11.747 -1.364 1.00 0.00 N ATOM 413 CA ASN A 206 22.837 10.827 -1.292 1.00 0.00 C ATOM 414 C ASN A 206 22.323 9.389 -1.252 1.00 0.00 C ATOM 415 O ASN A 206 21.918 8.905 -0.196 1.00 0.00 O ATOM 416 CB ASN A 206 23.675 11.098 -0.031 1.00 0.00 C ATOM 417 CG ASN A 206 24.959 10.277 -0.072 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.452 9.942 -1.149 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.525 9.919 1.048 1.00 0.00 N ATOM 0 H ASN A 206 21.186 11.854 -0.487 1.00 0.00 H new ATOM 0 HA ASN A 206 23.464 10.980 -2.170 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.914 12.159 0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 206 23.100 10.844 0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.378 9.360 1.032 1.00 0.00 H new ATOM 0 HD22 ASN A 206 25.114 10.198 1.939 1.00 0.00 H new ATOM 426 N HIS A 207 22.322 8.708 -2.400 1.00 0.00 N ATOM 427 CA HIS A 207 21.830 7.331 -2.448 1.00 0.00 C ATOM 428 C HIS A 207 22.905 6.362 -1.979 1.00 0.00 C ATOM 429 O HIS A 207 22.817 5.158 -2.213 1.00 0.00 O ATOM 430 CB HIS A 207 21.371 6.966 -3.863 1.00 0.00 C ATOM 431 CG HIS A 207 20.211 7.837 -4.253 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.910 7.551 -3.869 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.138 8.992 -4.993 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.117 8.513 -4.374 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.815 9.416 -5.068 1.00 0.00 N ATOM 0 H HIS A 207 22.650 9.079 -3.292 1.00 0.00 H new ATOM 0 HA HIS A 207 20.974 7.255 -1.777 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.192 7.097 -4.568 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.081 5.916 -3.903 1.00 0.00 H new ATOM 0 HD2 HIS A 207 20.979 9.494 -5.447 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.047 8.551 -4.235 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.455 10.240 -5.550 1.00 0.00 H new ATOM 443 N LYS A 208 23.909 6.901 -1.292 1.00 0.00 N ATOM 444 CA LYS A 208 24.996 6.084 -0.760 1.00 0.00 C ATOM 445 C LYS A 208 24.656 5.623 0.654 1.00 0.00 C ATOM 446 O LYS A 208 25.322 4.750 1.213 1.00 0.00 O ATOM 447 CB LYS A 208 26.296 6.892 -0.737 1.00 0.00 C ATOM 448 CG LYS A 208 26.801 7.096 -2.169 1.00 0.00 C ATOM 449 CD LYS A 208 28.070 7.950 -2.152 1.00 0.00 C ATOM 450 CE LYS A 208 28.551 8.174 -3.586 1.00 0.00 C ATOM 451 NZ LYS A 208 29.752 9.056 -3.575 1.00 0.00 N ATOM 0 H LYS A 208 23.992 7.898 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 208 25.127 5.212 -1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.127 7.857 -0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 208 27.049 6.371 -0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.007 6.131 -2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.032 7.582 -2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.871 8.907 -1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.847 7.455 -1.569 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.792 7.219 -4.053 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.758 8.629 -4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.664 9.771 -4.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.827 9.529 -2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.605 8.484 -3.740 1.00 0.00 H new ATOM 465 N ASN A 209 23.611 6.216 1.226 1.00 0.00 N ATOM 466 CA ASN A 209 23.180 5.863 2.576 1.00 0.00 C ATOM 467 C ASN A 209 21.707 6.211 2.775 1.00 0.00 C ATOM 468 O ASN A 209 21.175 6.091 3.877 1.00 0.00 O ATOM 469 CB ASN A 209 24.029 6.609 3.609 1.00 0.00 C ATOM 470 CG ASN A 209 24.157 8.078 3.217 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.231 8.629 2.480 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 25.122 8.740 3.595 1.00 0.00 N flip ATOM 0 H ASN A 209 23.049 6.940 0.778 1.00 0.00 H new ATOM 0 HA ASN A 209 23.309 4.789 2.710 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.573 6.526 4.595 1.00 0.00 H new ATOM 0 HB3 ASN A 209 25.017 6.155 3.676 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.844 8.306 4.171 1.00 0.00 H new ATOM 0 HD22 ASN A 209 25.201 9.723 3.333 1.00 0.00 H new ATOM 479 N LYS A 210 21.055 6.632 1.695 1.00 0.00 N ATOM 480 CA LYS A 210 19.652 6.988 1.748 1.00 0.00 C ATOM 481 C LYS A 210 19.413 8.067 2.803 1.00 0.00 C ATOM 482 O LYS A 210 18.677 7.857 3.767 1.00 0.00 O ATOM 483 CB LYS A 210 18.818 5.747 2.067 1.00 0.00 C ATOM 484 CG LYS A 210 17.333 6.041 1.837 1.00 0.00 C ATOM 485 CD LYS A 210 16.996 6.072 0.334 1.00 0.00 C ATOM 486 CE LYS A 210 15.481 5.948 0.142 1.00 0.00 C ATOM 487 NZ LYS A 210 14.819 7.180 0.655 1.00 0.00 N ATOM 0 H LYS A 210 21.482 6.733 0.774 1.00 0.00 H new ATOM 0 HA LYS A 210 19.352 7.383 0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 210 19.134 4.915 1.438 1.00 0.00 H new ATOM 0 HB3 LYS A 210 18.981 5.445 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 210 16.728 5.281 2.332 1.00 0.00 H new ATOM 0 HG3 LYS A 210 17.075 6.998 2.290 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.354 7.001 -0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 210 17.505 5.257 -0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 210 15.247 5.807 -0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 210 15.106 5.072 0.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 13.803 7.145 0.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 14.949 7.241 1.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 15.242 8.015 0.203 1.00 0.00 H new ATOM 501 N THR A 211 20.046 9.226 2.614 1.00 0.00 N ATOM 502 CA THR A 211 19.902 10.344 3.549 1.00 0.00 C ATOM 503 C THR A 211 19.682 11.646 2.786 1.00 0.00 C ATOM 504 O THR A 211 19.986 11.741 1.597 1.00 0.00 O ATOM 505 CB THR A 211 21.159 10.477 4.415 1.00 0.00 C ATOM 506 OG1 THR A 211 22.259 10.846 3.594 1.00 0.00 O ATOM 507 CG2 THR A 211 21.466 9.148 5.110 1.00 0.00 C ATOM 0 H THR A 211 20.662 9.415 1.824 1.00 0.00 H new ATOM 0 HA THR A 211 19.040 10.147 4.187 1.00 0.00 H new ATOM 0 HB THR A 211 20.989 11.242 5.173 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.494 10.098 3.006 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.361 9.256 5.722 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.625 8.866 5.744 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.630 8.375 4.360 1.00 0.00 H new ATOM 515 N THR A 212 19.152 12.650 3.482 1.00 0.00 N ATOM 516 CA THR A 212 18.893 13.958 2.872 1.00 0.00 C ATOM 517 C THR A 212 19.897 14.982 3.401 1.00 0.00 C ATOM 518 O THR A 212 20.142 15.036 4.607 1.00 0.00 O ATOM 519 CB THR A 212 17.482 14.423 3.238 1.00 0.00 C ATOM 520 OG1 THR A 212 17.429 14.701 4.630 1.00 0.00 O ATOM 521 CG2 THR A 212 16.470 13.330 2.899 1.00 0.00 C ATOM 0 H THR A 212 18.893 12.586 4.467 1.00 0.00 H new ATOM 0 HA THR A 212 18.989 13.870 1.790 1.00 0.00 H new ATOM 0 HB THR A 212 17.239 15.322 2.672 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.340 14.770 4.985 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.468 13.668 3.162 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.512 13.114 1.831 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.708 12.427 3.461 1.00 0.00 H new ATOM 529 N SER A 213 20.478 15.807 2.521 1.00 0.00 N ATOM 530 CA SER A 213 21.443 16.818 2.986 1.00 0.00 C ATOM 531 C SER A 213 21.418 18.058 2.084 1.00 0.00 C ATOM 532 O SER A 213 21.125 17.960 0.893 1.00 0.00 O ATOM 533 CB SER A 213 22.857 16.225 3.032 1.00 0.00 C ATOM 534 OG SER A 213 23.770 17.224 3.467 1.00 0.00 O ATOM 0 H SER A 213 20.307 15.800 1.515 1.00 0.00 H new ATOM 0 HA SER A 213 21.155 17.122 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 213 22.884 15.371 3.709 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.143 15.859 2.046 1.00 0.00 H new ATOM 0 HG SER A 213 24.675 16.849 3.499 1.00 0.00 H new ATOM 540 N TRP A 214 21.724 19.229 2.659 1.00 0.00 N ATOM 541 CA TRP A 214 21.727 20.481 1.885 1.00 0.00 C ATOM 542 C TRP A 214 23.085 20.703 1.225 1.00 0.00 C ATOM 543 O TRP A 214 23.367 21.788 0.716 1.00 0.00 O ATOM 544 CB TRP A 214 21.380 21.687 2.778 1.00 0.00 C ATOM 545 CG TRP A 214 20.319 21.287 3.776 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.558 20.845 5.041 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.857 21.282 3.617 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.352 20.576 5.659 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.279 20.829 4.830 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.980 21.621 2.558 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.896 20.717 4.988 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.588 21.508 2.721 1.00 0.00 C ATOM 553 CH2 TRP A 214 16.049 21.057 3.931 1.00 0.00 C ATOM 0 H TRP A 214 21.970 19.337 3.643 1.00 0.00 H new ATOM 0 HA TRP A 214 20.965 20.391 1.111 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.272 22.035 3.299 1.00 0.00 H new ATOM 0 HB3 TRP A 214 21.024 22.516 2.166 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.533 20.724 5.489 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.265 20.231 6.615 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.383 21.969 1.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.483 20.369 5.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.930 21.771 1.906 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.979 20.972 4.047 1.00 0.00 H new