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 209 ASN :FLIP amide:sc= -1.1 F(o=-12!,f=-0.67) USER MOD Set 1.2: A 211 THR OG1 : rot -49:sc= 0.432 USER MOD Single : A 194 GLN : amide:sc= -8.41! C(o=-8.4!,f=-13!) USER MOD Single : A 197 THR OG1 : rot 180:sc= -0.7 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= -11.2! C(o=-11!,f=-19!) USER MOD Single : A 207 HIS : no HD1:sc= -1.76 K(o=-1.8,f=-2.8!) USER MOD Single : A 208 LYS NZ :NH3+ -119:sc= -0.552 (180deg=-1.3!) USER MOD Single : A 210 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0424) USER MOD Single : A 212 THR OG1 : rot 21:sc= 0.267 USER MOD Single : A 213 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.356 8.448 -7.386 1.00 0.00 N ATOM 176 CA GLY A 191 24.922 8.382 -5.984 1.00 0.00 C ATOM 177 C GLY A 191 24.785 9.792 -5.422 1.00 0.00 C ATOM 178 O GLY A 191 24.886 10.011 -4.214 1.00 0.00 O ATOM 0 HA2 GLY A 191 23.969 7.857 -5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.643 7.814 -5.396 1.00 0.00 H new ATOM 182 N TRP A 192 24.558 10.744 -6.323 1.00 0.00 N ATOM 183 CA TRP A 192 24.411 12.139 -5.949 1.00 0.00 C ATOM 184 C TRP A 192 23.644 12.879 -7.034 1.00 0.00 C ATOM 185 O TRP A 192 24.229 13.369 -7.999 1.00 0.00 O ATOM 186 CB TRP A 192 25.786 12.784 -5.760 1.00 0.00 C ATOM 187 CG TRP A 192 26.419 12.259 -4.513 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.263 11.205 -4.451 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.269 12.749 -3.150 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.650 11.022 -3.134 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.059 11.947 -2.293 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.532 13.800 -2.584 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.116 12.182 -0.921 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.585 14.041 -1.202 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.374 13.233 -0.372 1.00 0.00 C ATOM 0 H TRP A 192 24.472 10.568 -7.324 1.00 0.00 H new ATOM 0 HA TRP A 192 23.862 12.198 -5.009 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.421 12.570 -6.620 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.685 13.868 -5.700 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.583 10.605 -5.290 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.293 10.294 -2.822 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.920 14.427 -3.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.728 11.558 -0.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 25.015 14.853 -0.776 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.409 13.422 0.691 1.00 0.00 H new ATOM 206 N GLU A 193 22.329 12.967 -6.860 1.00 0.00 N ATOM 207 CA GLU A 193 21.468 13.668 -7.831 1.00 0.00 C ATOM 208 C GLU A 193 20.615 14.712 -7.115 1.00 0.00 C ATOM 209 O GLU A 193 20.127 14.480 -6.008 1.00 0.00 O ATOM 210 CB GLU A 193 20.565 12.691 -8.611 1.00 0.00 C ATOM 211 CG GLU A 193 21.397 11.898 -9.624 1.00 0.00 C ATOM 212 CD GLU A 193 20.510 10.899 -10.361 1.00 0.00 C ATOM 213 OE1 GLU A 193 19.327 10.854 -10.067 1.00 0.00 O ATOM 214 OE2 GLU A 193 21.027 10.195 -11.213 1.00 0.00 O ATOM 0 H GLU A 193 21.831 12.568 -6.065 1.00 0.00 H new ATOM 0 HA GLU A 193 22.119 14.161 -8.553 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.073 12.008 -7.919 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.779 13.243 -9.127 1.00 0.00 H new ATOM 0 HG2 GLU A 193 21.862 12.579 -10.337 1.00 0.00 H new ATOM 0 HG3 GLU A 193 22.203 11.372 -9.112 1.00 0.00 H new ATOM 221 N GLN A 194 20.455 15.873 -7.748 1.00 0.00 N ATOM 222 CA GLN A 194 19.674 16.965 -7.158 1.00 0.00 C ATOM 223 C GLN A 194 18.190 16.801 -7.452 1.00 0.00 C ATOM 224 O GLN A 194 17.802 16.372 -8.539 1.00 0.00 O ATOM 225 CB GLN A 194 20.171 18.314 -7.700 1.00 0.00 C ATOM 226 CG GLN A 194 19.564 19.472 -6.896 1.00 0.00 C ATOM 227 CD GLN A 194 18.093 19.653 -7.262 1.00 0.00 C ATOM 228 OE1 GLN A 194 17.223 19.553 -6.398 1.00 0.00 O ATOM 229 NE2 GLN A 194 17.765 19.931 -8.493 1.00 0.00 N ATOM 0 H GLN A 194 20.852 16.084 -8.664 1.00 0.00 H new ATOM 0 HA GLN A 194 19.810 16.936 -6.077 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.259 18.356 -7.645 1.00 0.00 H new ATOM 0 HB3 GLN A 194 19.901 18.412 -8.751 1.00 0.00 H new ATOM 0 HG2 GLN A 194 19.659 19.272 -5.829 1.00 0.00 H new ATOM 0 HG3 GLN A 194 20.113 20.392 -7.098 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.488 20.013 -9.207 1.00 0.00 H new ATOM 0 HE22 GLN A 194 16.785 20.066 -8.742 1.00 0.00 H new ATOM 238 N ALA A 195 17.361 17.163 -6.476 1.00 0.00 N ATOM 239 CA ALA A 195 15.913 17.067 -6.649 1.00 0.00 C ATOM 240 C ALA A 195 15.176 17.853 -5.567 1.00 0.00 C ATOM 241 O ALA A 195 15.731 18.150 -4.509 1.00 0.00 O ATOM 242 CB ALA A 195 15.468 15.602 -6.609 1.00 0.00 C ATOM 0 H ALA A 195 17.661 17.521 -5.569 1.00 0.00 H new ATOM 0 HA ALA A 195 15.665 17.495 -7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.387 15.546 -6.739 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.959 15.051 -7.411 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.741 15.165 -5.648 1.00 0.00 H new ATOM 248 N ILE A 196 13.920 18.191 -5.850 1.00 0.00 N ATOM 249 CA ILE A 196 13.095 18.958 -4.911 1.00 0.00 C ATOM 250 C ILE A 196 12.324 18.013 -3.964 1.00 0.00 C ATOM 251 O ILE A 196 11.774 17.005 -4.404 1.00 0.00 O ATOM 252 CB ILE A 196 12.102 19.863 -5.716 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.702 19.223 -5.863 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.651 20.133 -7.127 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.754 17.892 -6.638 1.00 0.00 C ATOM 0 H ILE A 196 13.449 17.947 -6.721 1.00 0.00 H new ATOM 0 HA ILE A 196 13.741 19.588 -4.299 1.00 0.00 H new ATOM 0 HB ILE A 196 12.005 20.789 -5.150 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.277 19.050 -4.874 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.038 19.917 -6.379 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.951 20.763 -7.675 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.613 20.640 -7.052 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.779 19.188 -7.655 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.749 17.478 -6.717 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.154 18.068 -7.637 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.396 17.188 -6.109 1.00 0.00 H new ATOM 267 N THR A 197 12.260 18.354 -2.668 1.00 0.00 N ATOM 268 CA THR A 197 11.520 17.528 -1.716 1.00 0.00 C ATOM 269 C THR A 197 10.029 17.836 -1.843 1.00 0.00 C ATOM 270 O THR A 197 9.664 18.922 -2.278 1.00 0.00 O ATOM 271 CB THR A 197 11.980 17.832 -0.274 1.00 0.00 C ATOM 272 OG1 THR A 197 10.891 17.658 0.619 1.00 0.00 O ATOM 273 CG2 THR A 197 12.481 19.278 -0.164 1.00 0.00 C ATOM 0 H THR A 197 12.704 19.180 -2.266 1.00 0.00 H new ATOM 0 HA THR A 197 11.707 16.477 -1.934 1.00 0.00 H new ATOM 0 HB THR A 197 12.790 17.149 -0.018 1.00 0.00 H new ATOM 0 HG1 THR A 197 11.185 17.850 1.534 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.801 19.475 0.859 1.00 0.00 H new ATOM 0 HG22 THR A 197 13.322 19.424 -0.842 1.00 0.00 H new ATOM 0 HG23 THR A 197 11.676 19.963 -0.431 1.00 0.00 H new ATOM 281 N PRO A 198 9.160 16.931 -1.471 1.00 0.00 N ATOM 282 CA PRO A 198 7.694 17.180 -1.549 1.00 0.00 C ATOM 283 C PRO A 198 7.318 18.596 -1.096 1.00 0.00 C ATOM 284 O PRO A 198 6.240 19.092 -1.422 1.00 0.00 O ATOM 285 CB PRO A 198 7.107 16.123 -0.605 1.00 0.00 C ATOM 286 CG PRO A 198 8.075 14.978 -0.647 1.00 0.00 C ATOM 287 CD PRO A 198 9.459 15.576 -0.952 1.00 0.00 C ATOM 0 HA PRO A 198 7.316 17.109 -2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 198 7.003 16.513 0.407 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.114 15.812 -0.931 1.00 0.00 H new ATOM 0 HG2 PRO A 198 8.085 14.446 0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.788 14.257 -1.413 1.00 0.00 H new ATOM 0 HD2 PRO A 198 10.080 15.620 -0.058 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.999 14.978 -1.686 1.00 0.00 H new ATOM 295 N GLU A 199 8.203 19.234 -0.332 1.00 0.00 N ATOM 296 CA GLU A 199 7.935 20.590 0.171 1.00 0.00 C ATOM 297 C GLU A 199 8.216 21.654 -0.897 1.00 0.00 C ATOM 298 O GLU A 199 7.711 22.772 -0.810 1.00 0.00 O ATOM 299 CB GLU A 199 8.791 20.852 1.420 1.00 0.00 C ATOM 300 CG GLU A 199 8.441 22.217 2.033 1.00 0.00 C ATOM 301 CD GLU A 199 9.164 23.343 1.293 1.00 0.00 C ATOM 302 OE1 GLU A 199 9.968 23.043 0.427 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.910 24.493 1.615 1.00 0.00 O ATOM 0 H GLU A 199 9.102 18.845 -0.048 1.00 0.00 H new ATOM 0 HA GLU A 199 6.878 20.656 0.429 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.625 20.063 2.154 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.848 20.825 1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 199 7.364 22.377 1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 199 8.719 22.230 3.087 1.00 0.00 H new ATOM 310 N GLY A 200 9.015 21.302 -1.905 1.00 0.00 N ATOM 311 CA GLY A 200 9.351 22.240 -2.987 1.00 0.00 C ATOM 312 C GLY A 200 10.727 22.884 -2.766 1.00 0.00 C ATOM 313 O GLY A 200 11.164 23.701 -3.576 1.00 0.00 O ATOM 0 H GLY A 200 9.442 20.380 -1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.343 21.714 -3.942 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.589 23.018 -3.046 1.00 0.00 H new ATOM 317 N GLU A 201 11.419 22.512 -1.678 1.00 0.00 N ATOM 318 CA GLU A 201 12.746 23.076 -1.404 1.00 0.00 C ATOM 319 C GLU A 201 13.819 22.259 -2.118 1.00 0.00 C ATOM 320 O GLU A 201 13.931 21.052 -1.913 1.00 0.00 O ATOM 321 CB GLU A 201 12.996 23.077 0.114 1.00 0.00 C ATOM 322 CG GLU A 201 14.359 23.701 0.444 1.00 0.00 C ATOM 323 CD GLU A 201 14.355 25.191 0.112 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.288 25.714 -0.170 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.417 25.789 0.153 1.00 0.00 O ATOM 0 H GLU A 201 11.089 21.837 -0.988 1.00 0.00 H new ATOM 0 HA GLU A 201 12.789 24.100 -1.774 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.205 23.634 0.616 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.957 22.056 0.494 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.586 23.558 1.500 1.00 0.00 H new ATOM 0 HG3 GLU A 201 15.143 23.198 -0.121 1.00 0.00 H new ATOM 332 N ILE A 202 14.598 22.922 -2.970 1.00 0.00 N ATOM 333 CA ILE A 202 15.647 22.235 -3.715 1.00 0.00 C ATOM 334 C ILE A 202 16.746 21.795 -2.760 1.00 0.00 C ATOM 335 O ILE A 202 17.163 22.539 -1.872 1.00 0.00 O ATOM 336 CB ILE A 202 16.156 23.143 -4.879 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.329 22.329 -6.198 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.496 23.809 -4.520 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.119 23.234 -7.413 1.00 0.00 C ATOM 0 H ILE A 202 14.524 23.922 -3.159 1.00 0.00 H new ATOM 0 HA ILE A 202 15.257 21.330 -4.181 1.00 0.00 H new ATOM 0 HB ILE A 202 15.401 23.915 -5.032 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.325 21.888 -6.233 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.615 21.506 -6.222 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.825 24.435 -5.350 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.369 24.424 -3.629 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.244 23.040 -4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.243 22.652 -8.326 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.114 23.654 -7.384 1.00 0.00 H new ATOM 0 HD13 ILE A 202 16.851 24.042 -7.396 1.00 0.00 H new ATOM 351 N TYR A 203 17.167 20.547 -2.935 1.00 0.00 N ATOM 352 CA TYR A 203 18.179 19.957 -2.070 1.00 0.00 C ATOM 353 C TYR A 203 18.862 18.792 -2.801 1.00 0.00 C ATOM 354 O TYR A 203 18.439 18.412 -3.893 1.00 0.00 O ATOM 355 CB TYR A 203 17.528 19.530 -0.729 1.00 0.00 C ATOM 356 CG TYR A 203 16.797 18.204 -0.844 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.582 18.110 -1.546 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.326 17.068 -0.227 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.911 16.888 -1.629 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.655 15.845 -0.307 1.00 0.00 C ATOM 361 CZ TYR A 203 15.446 15.752 -1.009 1.00 0.00 C ATOM 362 OH TYR A 203 14.783 14.545 -1.087 1.00 0.00 O ATOM 0 H TYR A 203 16.823 19.926 -3.667 1.00 0.00 H new ATOM 0 HA TYR A 203 18.955 20.685 -1.832 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.298 19.453 0.039 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.830 20.301 -0.404 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.167 18.986 -2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.258 17.135 0.314 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.980 16.819 -2.171 1.00 0.00 H new ATOM 0 HE2 TYR A 203 17.069 14.970 0.173 1.00 0.00 H new ATOM 0 HH TYR A 203 15.291 13.861 -0.604 1.00 0.00 H new ATOM 372 N TYR A 204 19.951 18.267 -2.233 1.00 0.00 N ATOM 373 CA TYR A 204 20.716 17.189 -2.879 1.00 0.00 C ATOM 374 C TYR A 204 20.429 15.829 -2.215 1.00 0.00 C ATOM 375 O TYR A 204 20.138 15.768 -1.020 1.00 0.00 O ATOM 376 CB TYR A 204 22.215 17.565 -2.783 1.00 0.00 C ATOM 377 CG TYR A 204 22.619 18.417 -3.981 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.895 19.580 -4.310 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.720 18.037 -4.766 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.271 20.348 -5.416 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.092 18.813 -5.871 1.00 0.00 C ATOM 382 CZ TYR A 204 23.368 19.966 -6.197 1.00 0.00 C ATOM 383 OH TYR A 204 23.734 20.723 -7.291 1.00 0.00 O ATOM 0 H TYR A 204 20.324 18.567 -1.332 1.00 0.00 H new ATOM 0 HA TYR A 204 20.423 17.085 -3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.402 18.111 -1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.823 16.661 -2.748 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.050 19.878 -3.708 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.279 17.147 -4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.714 21.238 -5.668 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.940 18.521 -6.473 1.00 0.00 H new ATOM 0 HH TYR A 204 24.516 20.319 -7.722 1.00 0.00 H new ATOM 393 N ILE A 205 20.474 14.737 -3.009 1.00 0.00 N ATOM 394 CA ILE A 205 20.179 13.387 -2.494 1.00 0.00 C ATOM 395 C ILE A 205 21.432 12.522 -2.467 1.00 0.00 C ATOM 396 O ILE A 205 22.163 12.442 -3.453 1.00 0.00 O ATOM 397 CB ILE A 205 19.152 12.675 -3.397 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.881 13.528 -3.533 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.789 11.320 -2.777 1.00 0.00 C ATOM 400 CD1 ILE A 205 17.000 12.994 -4.670 1.00 0.00 C ATOM 0 H ILE A 205 20.710 14.766 -4.001 1.00 0.00 H new ATOM 0 HA ILE A 205 19.787 13.513 -1.485 1.00 0.00 H new ATOM 0 HB ILE A 205 19.588 12.529 -4.385 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.324 13.515 -2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.151 14.566 -3.729 1.00 0.00 H new ATOM 0 HG21 ILE A 205 18.063 10.812 -3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.686 10.707 -2.690 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.359 11.476 -1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 205 16.103 13.608 -4.755 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.554 13.030 -5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.715 11.964 -4.457 1.00 0.00 H new ATOM 412 N ASN A 206 21.646 11.851 -1.334 1.00 0.00 N ATOM 413 CA ASN A 206 22.791 10.953 -1.165 1.00 0.00 C ATOM 414 C ASN A 206 22.285 9.509 -1.136 1.00 0.00 C ATOM 415 O ASN A 206 21.838 9.027 -0.095 1.00 0.00 O ATOM 416 CB ASN A 206 23.519 11.275 0.151 1.00 0.00 C ATOM 417 CG ASN A 206 23.546 12.784 0.381 1.00 0.00 C ATOM 418 OD1 ASN A 206 23.084 13.551 -0.465 1.00 0.00 O ATOM 419 ND2 ASN A 206 24.061 13.262 1.480 1.00 0.00 N ATOM 0 H ASN A 206 21.039 11.913 -0.517 1.00 0.00 H new ATOM 0 HA ASN A 206 23.488 11.085 -1.993 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.017 10.782 0.983 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.537 10.886 0.117 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.081 14.270 1.638 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.444 12.628 2.182 1.00 0.00 H new ATOM 426 N HIS A 207 22.337 8.823 -2.277 1.00 0.00 N ATOM 427 CA HIS A 207 21.857 7.443 -2.339 1.00 0.00 C ATOM 428 C HIS A 207 22.907 6.476 -1.810 1.00 0.00 C ATOM 429 O HIS A 207 22.783 5.262 -1.966 1.00 0.00 O ATOM 430 CB HIS A 207 21.492 7.068 -3.776 1.00 0.00 C ATOM 431 CG HIS A 207 20.361 7.933 -4.256 1.00 0.00 C ATOM 432 ND1 HIS A 207 19.034 7.615 -4.016 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.342 9.099 -4.983 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.277 8.567 -4.592 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.025 9.496 -5.196 1.00 0.00 N ATOM 0 H HIS A 207 22.700 9.191 -3.156 1.00 0.00 H new ATOM 0 HA HIS A 207 20.968 7.371 -1.712 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.358 7.193 -4.425 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.205 6.018 -3.826 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.216 9.627 -5.335 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.197 8.579 -4.569 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.700 10.319 -5.704 1.00 0.00 H new ATOM 443 N LYS A 208 23.936 7.020 -1.170 1.00 0.00 N ATOM 444 CA LYS A 208 24.998 6.188 -0.607 1.00 0.00 C ATOM 445 C LYS A 208 24.616 5.730 0.797 1.00 0.00 C ATOM 446 O LYS A 208 25.245 4.836 1.364 1.00 0.00 O ATOM 447 CB LYS A 208 26.318 6.967 -0.565 1.00 0.00 C ATOM 448 CG LYS A 208 26.850 7.155 -1.990 1.00 0.00 C ATOM 449 CD LYS A 208 28.164 7.938 -1.947 1.00 0.00 C ATOM 450 CE LYS A 208 28.694 8.121 -3.370 1.00 0.00 C ATOM 451 NZ LYS A 208 29.947 8.925 -3.329 1.00 0.00 N ATOM 0 H LYS A 208 24.059 8.023 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 208 25.129 5.312 -1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.164 7.937 -0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 208 27.050 6.430 0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.008 6.185 -2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.117 7.688 -2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.006 8.909 -1.478 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.897 7.407 -1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.886 7.150 -3.826 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.947 8.621 -3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.814 9.803 -3.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 30.177 9.159 -2.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.726 8.376 -3.745 1.00 0.00 H new ATOM 465 N ASN A 209 23.570 6.340 1.351 1.00 0.00 N ATOM 466 CA ASN A 209 23.101 5.980 2.690 1.00 0.00 C ATOM 467 C ASN A 209 21.600 6.231 2.825 1.00 0.00 C ATOM 468 O ASN A 209 21.034 6.067 3.905 1.00 0.00 O ATOM 469 CB ASN A 209 23.857 6.796 3.740 1.00 0.00 C ATOM 470 CG ASN A 209 23.676 8.290 3.480 1.00 0.00 C ATOM 471 OD1 ASN A 209 22.803 8.695 2.597 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 24.356 9.112 4.096 1.00 0.00 N flip ATOM 0 H ASN A 209 23.034 7.080 0.899 1.00 0.00 H new ATOM 0 HA ASN A 209 23.290 4.918 2.848 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.492 6.546 4.736 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.916 6.541 3.715 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.038 8.796 4.786 1.00 0.00 H new ATOM 0 HD22 ASN A 209 24.237 10.109 3.916 1.00 0.00 H new ATOM 479 N LYS A 210 20.970 6.637 1.726 1.00 0.00 N ATOM 480 CA LYS A 210 19.534 6.926 1.730 1.00 0.00 C ATOM 481 C LYS A 210 19.223 8.025 2.740 1.00 0.00 C ATOM 482 O LYS A 210 18.384 7.852 3.624 1.00 0.00 O ATOM 483 CB LYS A 210 18.726 5.673 2.082 1.00 0.00 C ATOM 484 CG LYS A 210 19.001 4.552 1.072 1.00 0.00 C ATOM 485 CD LYS A 210 18.434 4.915 -0.311 1.00 0.00 C ATOM 486 CE LYS A 210 18.301 3.647 -1.160 1.00 0.00 C ATOM 487 NZ LYS A 210 19.657 3.103 -1.454 1.00 0.00 N ATOM 0 H LYS A 210 21.426 6.774 0.824 1.00 0.00 H new ATOM 0 HA LYS A 210 19.254 7.257 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.985 5.337 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.662 5.910 2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 210 20.075 4.379 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.552 3.622 1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.462 5.396 -0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 210 19.089 5.630 -0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 210 17.706 2.903 -0.631 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.778 3.872 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 19.579 2.336 -2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 20.259 3.860 -1.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 20.080 2.733 -0.579 1.00 0.00 H new ATOM 501 N THR A 211 19.908 9.158 2.600 1.00 0.00 N ATOM 502 CA THR A 211 19.705 10.294 3.501 1.00 0.00 C ATOM 503 C THR A 211 19.572 11.585 2.705 1.00 0.00 C ATOM 504 O THR A 211 19.973 11.657 1.543 1.00 0.00 O ATOM 505 CB THR A 211 20.886 10.418 4.471 1.00 0.00 C ATOM 506 OG1 THR A 211 22.071 10.699 3.739 1.00 0.00 O ATOM 507 CG2 THR A 211 21.063 9.111 5.244 1.00 0.00 C ATOM 0 H THR A 211 20.607 9.315 1.874 1.00 0.00 H new ATOM 0 HA THR A 211 18.788 10.123 4.065 1.00 0.00 H new ATOM 0 HB THR A 211 20.689 11.227 5.175 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.152 10.068 2.993 1.00 0.00 H new ATOM 0 HG21 THR A 211 21.904 9.206 5.931 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.155 8.896 5.808 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.256 8.298 4.544 1.00 0.00 H new ATOM 515 N THR A 212 19.008 12.606 3.343 1.00 0.00 N ATOM 516 CA THR A 212 18.819 13.908 2.696 1.00 0.00 C ATOM 517 C THR A 212 19.830 14.903 3.264 1.00 0.00 C ATOM 518 O THR A 212 20.003 14.976 4.481 1.00 0.00 O ATOM 519 CB THR A 212 17.408 14.422 2.989 1.00 0.00 C ATOM 520 OG1 THR A 212 17.267 14.604 4.391 1.00 0.00 O ATOM 521 CG2 THR A 212 16.368 13.410 2.503 1.00 0.00 C ATOM 0 H THR A 212 18.673 12.561 4.305 1.00 0.00 H new ATOM 0 HA THR A 212 18.960 13.802 1.620 1.00 0.00 H new ATOM 0 HB THR A 212 17.252 15.367 2.469 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.153 14.695 4.800 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.367 13.786 2.716 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.479 13.262 1.429 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.516 12.460 3.017 1.00 0.00 H new ATOM 529 N SER A 213 20.499 15.677 2.402 1.00 0.00 N ATOM 530 CA SER A 213 21.482 16.659 2.896 1.00 0.00 C ATOM 531 C SER A 213 21.468 17.931 2.040 1.00 0.00 C ATOM 532 O SER A 213 21.171 17.879 0.846 1.00 0.00 O ATOM 533 CB SER A 213 22.895 16.056 2.905 1.00 0.00 C ATOM 534 OG SER A 213 23.802 17.010 3.440 1.00 0.00 O ATOM 0 H SER A 213 20.387 15.649 1.389 1.00 0.00 H new ATOM 0 HA SER A 213 21.202 16.922 3.916 1.00 0.00 H new ATOM 0 HB2 SER A 213 22.911 15.145 3.503 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.193 15.779 1.894 1.00 0.00 H new ATOM 0 HG SER A 213 24.706 16.632 3.451 1.00 0.00 H new ATOM 540 N TRP A 214 21.787 19.075 2.659 1.00 0.00 N ATOM 541 CA TRP A 214 21.803 20.358 1.940 1.00 0.00 C ATOM 542 C TRP A 214 23.174 20.605 1.319 1.00 0.00 C ATOM 543 O TRP A 214 23.444 21.691 0.805 1.00 0.00 O ATOM 544 CB TRP A 214 21.449 21.519 2.887 1.00 0.00 C ATOM 545 CG TRP A 214 20.393 21.056 3.858 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.636 20.563 5.105 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.933 21.018 3.690 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.434 20.227 5.698 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.361 20.490 4.874 1.00 0.00 C ATOM 550 CE3 TRP A 214 18.053 21.385 2.644 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.981 20.332 5.018 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.665 21.226 2.791 1.00 0.00 C ATOM 553 CH2 TRP A 214 16.131 20.702 3.975 1.00 0.00 C ATOM 0 H TRP A 214 22.035 19.140 3.646 1.00 0.00 H new ATOM 0 HA TRP A 214 21.055 20.308 1.148 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.337 21.849 3.426 1.00 0.00 H new ATOM 0 HB3 TRP A 214 21.086 22.374 2.316 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.611 20.453 5.557 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.351 19.831 6.634 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.452 21.790 1.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.574 19.926 5.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 16.005 21.510 1.985 1.00 0.00 H new ATOM 0 HH2 TRP A 214 15.063 20.584 4.081 1.00 0.00 H new