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 Set 1.1: A 206 ASN : amide:sc= -10.8! C(o=-10!,f=-16!) USER MOD Set 1.2: A 213 SER OG : rot -12:sc= 0.713! USER MOD Set 2.1: A 197 THR OG1 : rot 180:sc= -1.16 USER MOD Set 2.2: A 203 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 194 GLN : amide:sc= -3.14! C(o=-2.1!,f=-11!) USER MOD Set 3.2: A 204 TYR OH : rot -66:sc= 1.01 USER MOD Single : A 207 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.018) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 209 ASN : amide:sc= -0.296! K(o=-0.3!,f=-1.4) USER MOD Single : A 210 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00105) USER MOD Single : A 211 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 212 THR OG1 : rot 180:sc= -0.0091 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.514 8.150 -6.418 1.00 0.00 N ATOM 176 CA GLY A 191 24.949 8.403 -5.034 1.00 0.00 C ATOM 177 C GLY A 191 24.828 9.886 -4.700 1.00 0.00 C ATOM 178 O GLY A 191 25.082 10.298 -3.569 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.342 7.818 -4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.982 8.078 -4.906 1.00 0.00 H new ATOM 182 N TRP A 192 24.435 10.677 -5.697 1.00 0.00 N ATOM 183 CA TRP A 192 24.281 12.117 -5.524 1.00 0.00 C ATOM 184 C TRP A 192 23.424 12.688 -6.649 1.00 0.00 C ATOM 185 O TRP A 192 23.944 13.150 -7.665 1.00 0.00 O ATOM 186 CB TRP A 192 25.653 12.795 -5.542 1.00 0.00 C ATOM 187 CG TRP A 192 26.434 12.385 -4.336 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.370 11.411 -4.312 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.361 12.919 -2.978 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.880 11.312 -3.030 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.290 12.220 -2.171 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.588 13.930 -2.378 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.447 12.515 -0.817 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.744 14.230 -1.015 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.673 13.523 -0.236 1.00 0.00 C ATOM 0 H TRP A 192 24.217 10.342 -6.635 1.00 0.00 H new ATOM 0 HA TRP A 192 23.795 12.304 -4.566 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.193 12.520 -6.448 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.534 13.878 -5.559 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.671 10.808 -5.156 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.604 10.649 -2.752 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.870 14.479 -2.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 28.162 11.968 -0.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 25.146 15.008 -0.564 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.790 13.758 0.812 1.00 0.00 H new ATOM 206 N GLU A 193 22.106 12.656 -6.459 1.00 0.00 N ATOM 207 CA GLU A 193 21.164 13.180 -7.465 1.00 0.00 C ATOM 208 C GLU A 193 20.363 14.344 -6.875 1.00 0.00 C ATOM 209 O GLU A 193 19.690 14.186 -5.859 1.00 0.00 O ATOM 210 CB GLU A 193 20.211 12.068 -7.936 1.00 0.00 C ATOM 211 CG GLU A 193 19.304 12.600 -9.048 1.00 0.00 C ATOM 212 CD GLU A 193 18.392 11.485 -9.551 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.667 10.337 -9.241 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.434 11.796 -10.239 1.00 0.00 O ATOM 0 H GLU A 193 21.661 12.276 -5.624 1.00 0.00 H new ATOM 0 HA GLU A 193 21.732 13.539 -8.323 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.784 11.215 -8.298 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.608 11.715 -7.100 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.705 13.431 -8.675 1.00 0.00 H new ATOM 0 HG3 GLU A 193 19.908 12.986 -9.869 1.00 0.00 H new ATOM 221 N GLN A 194 20.451 15.514 -7.511 1.00 0.00 N ATOM 222 CA GLN A 194 19.739 16.705 -7.024 1.00 0.00 C ATOM 223 C GLN A 194 18.262 16.666 -7.398 1.00 0.00 C ATOM 224 O GLN A 194 17.903 16.320 -8.524 1.00 0.00 O ATOM 225 CB GLN A 194 20.390 17.971 -7.601 1.00 0.00 C ATOM 226 CG GLN A 194 19.655 19.227 -7.122 1.00 0.00 C ATOM 227 CD GLN A 194 20.365 20.467 -7.656 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.509 20.381 -8.102 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.752 21.619 -7.637 1.00 0.00 N ATOM 0 H GLN A 194 21.001 15.665 -8.356 1.00 0.00 H new ATOM 0 HA GLN A 194 19.809 16.718 -5.936 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.436 18.018 -7.298 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.376 17.929 -8.690 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.621 19.210 -7.467 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.627 19.252 -6.033 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.804 21.686 -7.267 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.221 22.452 -7.993 1.00 0.00 H new ATOM 238 N ALA A 195 17.407 17.035 -6.444 1.00 0.00 N ATOM 239 CA ALA A 195 15.965 17.040 -6.698 1.00 0.00 C ATOM 240 C ALA A 195 15.206 17.809 -5.615 1.00 0.00 C ATOM 241 O ALA A 195 15.754 18.134 -4.561 1.00 0.00 O ATOM 242 CB ALA A 195 15.436 15.602 -6.788 1.00 0.00 C ATOM 0 H ALA A 195 17.679 17.329 -5.506 1.00 0.00 H new ATOM 0 HA ALA A 195 15.799 17.546 -7.649 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.363 15.620 -6.977 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.939 15.080 -7.602 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.630 15.083 -5.849 1.00 0.00 H new ATOM 248 N ILE A 196 13.937 18.110 -5.901 1.00 0.00 N ATOM 249 CA ILE A 196 13.086 18.861 -4.971 1.00 0.00 C ATOM 250 C ILE A 196 12.300 17.918 -4.038 1.00 0.00 C ATOM 251 O ILE A 196 11.776 16.896 -4.483 1.00 0.00 O ATOM 252 CB ILE A 196 12.105 19.770 -5.781 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.708 19.122 -5.961 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.667 20.059 -7.182 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.786 17.816 -6.778 1.00 0.00 C ATOM 0 H ILE A 196 13.474 17.845 -6.771 1.00 0.00 H new ATOM 0 HA ILE A 196 13.725 19.483 -4.344 1.00 0.00 H new ATOM 0 HB ILE A 196 12.001 20.689 -5.204 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.275 18.914 -4.983 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.042 19.825 -6.462 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.970 20.693 -7.730 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.626 20.568 -7.091 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.804 19.121 -7.720 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.787 17.392 -6.882 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.195 18.029 -7.766 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.431 17.103 -6.264 1.00 0.00 H new ATOM 267 N THR A 197 12.181 18.286 -2.752 1.00 0.00 N ATOM 268 CA THR A 197 11.416 17.482 -1.805 1.00 0.00 C ATOM 269 C THR A 197 9.920 17.753 -2.023 1.00 0.00 C ATOM 270 O THR A 197 9.571 18.676 -2.758 1.00 0.00 O ATOM 271 CB THR A 197 11.887 17.827 -0.368 1.00 0.00 C ATOM 272 OG1 THR A 197 11.888 16.652 0.425 1.00 0.00 O ATOM 273 CG2 THR A 197 11.000 18.899 0.291 1.00 0.00 C ATOM 0 H THR A 197 12.602 19.126 -2.355 1.00 0.00 H new ATOM 0 HA THR A 197 11.580 16.415 -1.957 1.00 0.00 H new ATOM 0 HB THR A 197 12.896 18.234 -0.438 1.00 0.00 H new ATOM 0 HG1 THR A 197 12.187 16.870 1.332 1.00 0.00 H new ATOM 0 HG21 THR A 197 11.368 19.108 1.296 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.030 19.812 -0.304 1.00 0.00 H new ATOM 0 HG23 THR A 197 9.974 18.537 0.349 1.00 0.00 H new ATOM 281 N PRO A 198 9.031 16.991 -1.431 1.00 0.00 N ATOM 282 CA PRO A 198 7.566 17.209 -1.625 1.00 0.00 C ATOM 283 C PRO A 198 7.173 18.666 -1.372 1.00 0.00 C ATOM 284 O PRO A 198 6.270 19.198 -2.016 1.00 0.00 O ATOM 285 CB PRO A 198 6.918 16.262 -0.605 1.00 0.00 C ATOM 286 CG PRO A 198 7.927 15.181 -0.390 1.00 0.00 C ATOM 287 CD PRO A 198 9.296 15.851 -0.529 1.00 0.00 C ATOM 0 HA PRO A 198 7.245 17.007 -2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.690 16.780 0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.979 15.857 -0.983 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.811 14.729 0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.807 14.383 -1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.680 16.183 0.435 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.036 15.170 -0.950 1.00 0.00 H new ATOM 295 N GLU A 199 7.868 19.306 -0.436 1.00 0.00 N ATOM 296 CA GLU A 199 7.592 20.711 -0.117 1.00 0.00 C ATOM 297 C GLU A 199 8.028 21.615 -1.271 1.00 0.00 C ATOM 298 O GLU A 199 7.573 22.753 -1.385 1.00 0.00 O ATOM 299 CB GLU A 199 8.317 21.109 1.176 1.00 0.00 C ATOM 300 CG GLU A 199 7.965 22.553 1.543 1.00 0.00 C ATOM 301 CD GLU A 199 8.611 22.930 2.870 1.00 0.00 C ATOM 302 OE1 GLU A 199 9.451 22.176 3.334 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.255 23.966 3.406 1.00 0.00 O ATOM 0 H GLU A 199 8.618 18.884 0.111 1.00 0.00 H new ATOM 0 HA GLU A 199 6.519 20.833 0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.031 20.438 1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.395 21.009 1.045 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.306 23.229 0.759 1.00 0.00 H new ATOM 0 HG3 GLU A 199 6.883 22.665 1.612 1.00 0.00 H new ATOM 310 N GLY A 200 8.904 21.099 -2.138 1.00 0.00 N ATOM 311 CA GLY A 200 9.386 21.873 -3.292 1.00 0.00 C ATOM 312 C GLY A 200 10.752 22.513 -3.007 1.00 0.00 C ATOM 313 O GLY A 200 11.303 23.202 -3.864 1.00 0.00 O ATOM 0 H GLY A 200 9.292 20.158 -2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.462 21.221 -4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.663 22.650 -3.538 1.00 0.00 H new ATOM 317 N GLU A 201 11.304 22.290 -1.805 1.00 0.00 N ATOM 318 CA GLU A 201 12.606 22.867 -1.461 1.00 0.00 C ATOM 319 C GLU A 201 13.733 22.076 -2.130 1.00 0.00 C ATOM 320 O GLU A 201 13.870 20.875 -1.902 1.00 0.00 O ATOM 321 CB GLU A 201 12.788 22.841 0.063 1.00 0.00 C ATOM 322 CG GLU A 201 14.101 23.528 0.449 1.00 0.00 C ATOM 323 CD GLU A 201 14.243 23.581 1.966 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.255 23.348 2.644 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.337 23.857 2.429 1.00 0.00 O ATOM 0 H GLU A 201 10.877 21.726 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 201 12.644 23.896 -1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 201 11.950 23.344 0.546 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.789 21.811 0.419 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.943 22.988 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.126 24.538 0.039 1.00 0.00 H new ATOM 332 N ILE A 202 14.531 22.750 -2.962 1.00 0.00 N ATOM 333 CA ILE A 202 15.630 22.078 -3.654 1.00 0.00 C ATOM 334 C ILE A 202 16.700 21.659 -2.654 1.00 0.00 C ATOM 335 O ILE A 202 17.116 22.432 -1.790 1.00 0.00 O ATOM 336 CB ILE A 202 16.180 22.993 -4.796 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.392 22.181 -6.105 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.511 23.646 -4.391 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.393 23.115 -7.313 1.00 0.00 C ATOM 0 H ILE A 202 14.439 23.744 -3.170 1.00 0.00 H new ATOM 0 HA ILE A 202 15.271 21.164 -4.128 1.00 0.00 H new ATOM 0 HB ILE A 202 15.438 23.772 -4.970 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.336 21.638 -6.056 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.602 21.438 -6.212 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.869 24.276 -5.205 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.361 24.255 -3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.248 22.871 -4.181 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.542 22.533 -8.223 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.438 23.638 -7.369 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.199 23.842 -7.211 1.00 0.00 H new ATOM 351 N TYR A 203 17.117 20.404 -2.783 1.00 0.00 N ATOM 352 CA TYR A 203 18.122 19.833 -1.893 1.00 0.00 C ATOM 353 C TYR A 203 18.815 18.666 -2.607 1.00 0.00 C ATOM 354 O TYR A 203 18.343 18.207 -3.647 1.00 0.00 O ATOM 355 CB TYR A 203 17.481 19.413 -0.544 1.00 0.00 C ATOM 356 CG TYR A 203 16.695 18.113 -0.650 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.516 18.042 -1.407 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.145 16.975 0.032 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.800 16.848 -1.484 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.423 15.778 -0.042 1.00 0.00 C ATOM 361 CZ TYR A 203 15.249 15.715 -0.799 1.00 0.00 C ATOM 362 OH TYR A 203 14.535 14.536 -0.872 1.00 0.00 O ATOM 0 H TYR A 203 16.774 19.761 -3.497 1.00 0.00 H new ATOM 0 HA TYR A 203 18.880 20.579 -1.653 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.263 19.300 0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.819 20.207 -0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.161 18.916 -1.933 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.052 17.021 0.617 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.897 16.798 -2.074 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.773 14.903 0.486 1.00 0.00 H new ATOM 0 HH TYR A 203 14.985 13.847 -0.339 1.00 0.00 H new ATOM 372 N TYR A 204 19.956 18.216 -2.083 1.00 0.00 N ATOM 373 CA TYR A 204 20.721 17.136 -2.726 1.00 0.00 C ATOM 374 C TYR A 204 20.483 15.795 -2.010 1.00 0.00 C ATOM 375 O TYR A 204 20.397 15.753 -0.783 1.00 0.00 O ATOM 376 CB TYR A 204 22.218 17.521 -2.686 1.00 0.00 C ATOM 377 CG TYR A 204 22.581 18.428 -3.861 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.802 19.561 -4.173 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.718 18.136 -4.633 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.165 20.384 -5.245 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.074 18.966 -5.702 1.00 0.00 C ATOM 382 CZ TYR A 204 23.300 20.087 -6.009 1.00 0.00 C ATOM 383 OH TYR A 204 23.654 20.903 -7.063 1.00 0.00 O ATOM 0 H TYR A 204 20.371 18.576 -1.224 1.00 0.00 H new ATOM 0 HA TYR A 204 20.394 17.012 -3.759 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.442 18.028 -1.748 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.830 16.620 -2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.926 19.793 -3.585 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.319 17.269 -4.401 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.567 21.251 -5.484 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.950 18.739 -6.291 1.00 0.00 H new ATOM 0 HH TYR A 204 22.969 20.851 -7.762 1.00 0.00 H new ATOM 393 N ILE A 205 20.353 14.697 -2.785 1.00 0.00 N ATOM 394 CA ILE A 205 20.100 13.374 -2.206 1.00 0.00 C ATOM 395 C ILE A 205 21.327 12.477 -2.333 1.00 0.00 C ATOM 396 O ILE A 205 21.774 12.179 -3.440 1.00 0.00 O ATOM 397 CB ILE A 205 18.943 12.680 -2.963 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.844 13.701 -3.311 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.360 11.562 -2.090 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.579 12.974 -3.783 1.00 0.00 C ATOM 0 H ILE A 205 20.419 14.707 -3.803 1.00 0.00 H new ATOM 0 HA ILE A 205 19.851 13.520 -1.155 1.00 0.00 H new ATOM 0 HB ILE A 205 19.328 12.254 -3.890 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.617 14.314 -2.439 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.197 14.376 -4.091 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.545 11.072 -2.622 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.138 10.832 -1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.983 11.986 -1.160 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.808 13.705 -4.026 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.809 12.381 -4.668 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.219 12.318 -2.990 1.00 0.00 H new ATOM 412 N ASN A 206 21.836 12.009 -1.199 1.00 0.00 N ATOM 413 CA ASN A 206 22.978 11.101 -1.216 1.00 0.00 C ATOM 414 C ASN A 206 22.461 9.686 -1.446 1.00 0.00 C ATOM 415 O ASN A 206 22.210 8.947 -0.494 1.00 0.00 O ATOM 416 CB ASN A 206 23.748 11.162 0.110 1.00 0.00 C ATOM 417 CG ASN A 206 23.912 12.614 0.545 1.00 0.00 C ATOM 418 OD1 ASN A 206 23.399 13.519 -0.111 1.00 0.00 O ATOM 419 ND2 ASN A 206 24.601 12.891 1.618 1.00 0.00 N ATOM 0 H ASN A 206 21.483 12.238 -0.270 1.00 0.00 H new ATOM 0 HA ASN A 206 23.661 11.394 -2.014 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.214 10.601 0.877 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.726 10.694 -0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.715 13.860 1.915 1.00 0.00 H new ATOM 0 HD22 ASN A 206 25.025 12.138 2.160 1.00 0.00 H new ATOM 426 N HIS A 207 22.292 9.318 -2.715 1.00 0.00 N ATOM 427 CA HIS A 207 21.784 7.990 -3.044 1.00 0.00 C ATOM 428 C HIS A 207 22.725 6.917 -2.498 1.00 0.00 C ATOM 429 O HIS A 207 22.476 5.721 -2.656 1.00 0.00 O ATOM 430 CB HIS A 207 21.598 7.846 -4.573 1.00 0.00 C ATOM 431 CG HIS A 207 20.210 8.280 -4.975 1.00 0.00 C ATOM 432 ND1 HIS A 207 19.900 9.604 -5.238 1.00 0.00 N ATOM 433 CD2 HIS A 207 19.045 7.578 -5.164 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.597 9.659 -5.567 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.028 8.451 -5.538 1.00 0.00 N ATOM 0 H HIS A 207 22.496 9.911 -3.520 1.00 0.00 H new ATOM 0 HA HIS A 207 20.809 7.857 -2.575 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.341 8.450 -5.095 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.763 6.810 -4.870 1.00 0.00 H new ATOM 0 HD2 HIS A 207 18.935 6.511 -5.041 1.00 0.00 H new ATOM 0 HE1 HIS A 207 18.075 10.569 -5.823 1.00 0.00 H new ATOM 0 HE2 HIS A 207 17.057 8.218 -5.745 1.00 0.00 H new ATOM 443 N LYS A 208 23.796 7.351 -1.838 1.00 0.00 N ATOM 444 CA LYS A 208 24.749 6.426 -1.255 1.00 0.00 C ATOM 445 C LYS A 208 24.074 5.586 -0.168 1.00 0.00 C ATOM 446 O LYS A 208 24.481 4.455 0.096 1.00 0.00 O ATOM 447 CB LYS A 208 25.927 7.211 -0.674 1.00 0.00 C ATOM 448 CG LYS A 208 27.001 6.252 -0.179 1.00 0.00 C ATOM 449 CD LYS A 208 28.175 7.077 0.326 1.00 0.00 C ATOM 450 CE LYS A 208 29.292 6.148 0.805 1.00 0.00 C ATOM 451 NZ LYS A 208 30.461 6.960 1.249 1.00 0.00 N ATOM 0 H LYS A 208 24.020 8.336 -1.697 1.00 0.00 H new ATOM 0 HA LYS A 208 25.117 5.750 -2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.342 7.874 -1.433 1.00 0.00 H new ATOM 0 HB3 LYS A 208 25.585 7.841 0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.609 5.620 0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 208 27.320 5.589 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.544 7.725 -0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 208 27.853 7.724 1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.935 5.527 1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 208 29.588 5.474 0.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 31.220 6.327 1.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 30.807 7.535 0.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.173 7.585 2.029 1.00 0.00 H new ATOM 465 N ASN A 209 23.035 6.148 0.456 1.00 0.00 N ATOM 466 CA ASN A 209 22.308 5.439 1.507 1.00 0.00 C ATOM 467 C ASN A 209 20.928 6.065 1.707 1.00 0.00 C ATOM 468 O ASN A 209 20.333 5.954 2.778 1.00 0.00 O ATOM 469 CB ASN A 209 23.097 5.484 2.823 1.00 0.00 C ATOM 470 CG ASN A 209 22.604 4.393 3.778 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.306 3.406 4.000 1.00 0.00 O ATOM 472 ND2 ASN A 209 21.434 4.500 4.357 1.00 0.00 N ATOM 0 H ASN A 209 22.682 7.083 0.253 1.00 0.00 H new ATOM 0 HA ASN A 209 22.186 4.399 1.204 1.00 0.00 H new ATOM 0 HB2 ASN A 209 24.160 5.348 2.622 1.00 0.00 H new ATOM 0 HB3 ASN A 209 22.984 6.463 3.289 1.00 0.00 H new ATOM 0 HD21 ASN A 209 21.108 3.768 4.988 1.00 0.00 H new ATOM 0 HD22 ASN A 209 20.848 5.315 4.177 1.00 0.00 H new ATOM 479 N LYS A 210 20.425 6.723 0.668 1.00 0.00 N ATOM 480 CA LYS A 210 19.112 7.360 0.745 1.00 0.00 C ATOM 481 C LYS A 210 19.054 8.319 1.929 1.00 0.00 C ATOM 482 O LYS A 210 18.290 8.111 2.872 1.00 0.00 O ATOM 483 CB LYS A 210 18.020 6.298 0.903 1.00 0.00 C ATOM 484 CG LYS A 210 18.046 5.331 -0.288 1.00 0.00 C ATOM 485 CD LYS A 210 17.593 6.044 -1.574 1.00 0.00 C ATOM 486 CE LYS A 210 17.148 5.007 -2.614 1.00 0.00 C ATOM 487 NZ LYS A 210 15.750 4.584 -2.327 1.00 0.00 N ATOM 0 H LYS A 210 20.899 6.830 -0.229 1.00 0.00 H new ATOM 0 HA LYS A 210 18.948 7.918 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.170 5.747 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.043 6.777 0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.053 4.936 -0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 210 17.394 4.481 -0.088 1.00 0.00 H new ATOM 0 HD2 LYS A 210 16.772 6.726 -1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.409 6.646 -1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 210 17.212 5.431 -3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.813 4.143 -2.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 15.588 3.633 -2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 15.597 4.567 -1.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 15.087 5.255 -2.765 1.00 0.00 H new ATOM 501 N THR A 211 19.870 9.375 1.873 1.00 0.00 N ATOM 502 CA THR A 211 19.915 10.375 2.943 1.00 0.00 C ATOM 503 C THR A 211 19.738 11.771 2.359 1.00 0.00 C ATOM 504 O THR A 211 19.809 11.956 1.145 1.00 0.00 O ATOM 505 CB THR A 211 21.258 10.296 3.677 1.00 0.00 C ATOM 506 OG1 THR A 211 22.229 11.059 2.973 1.00 0.00 O ATOM 507 CG2 THR A 211 21.716 8.839 3.747 1.00 0.00 C ATOM 0 H THR A 211 20.508 9.559 1.099 1.00 0.00 H new ATOM 0 HA THR A 211 19.107 10.173 3.646 1.00 0.00 H new ATOM 0 HB THR A 211 21.142 10.692 4.686 1.00 0.00 H new ATOM 0 HG1 THR A 211 23.087 11.010 3.443 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.671 8.783 4.269 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.973 8.250 4.285 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.830 8.445 2.737 1.00 0.00 H new ATOM 515 N THR A 212 19.504 12.752 3.229 1.00 0.00 N ATOM 516 CA THR A 212 19.314 14.139 2.788 1.00 0.00 C ATOM 517 C THR A 212 20.538 14.982 3.154 1.00 0.00 C ATOM 518 O THR A 212 21.060 14.867 4.261 1.00 0.00 O ATOM 519 CB THR A 212 18.080 14.727 3.474 1.00 0.00 C ATOM 520 OG1 THR A 212 18.373 14.973 4.843 1.00 0.00 O ATOM 521 CG2 THR A 212 16.915 13.743 3.373 1.00 0.00 C ATOM 0 H THR A 212 19.441 12.617 4.238 1.00 0.00 H new ATOM 0 HA THR A 212 19.180 14.150 1.706 1.00 0.00 H new ATOM 0 HB THR A 212 17.806 15.661 2.984 1.00 0.00 H new ATOM 0 HG1 THR A 212 17.584 15.351 5.284 1.00 0.00 H new ATOM 0 HG21 THR A 212 16.038 14.166 3.863 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.688 13.554 2.324 1.00 0.00 H new ATOM 0 HG23 THR A 212 17.186 12.806 3.860 1.00 0.00 H new ATOM 529 N SER A 213 20.996 15.833 2.226 1.00 0.00 N ATOM 530 CA SER A 213 22.161 16.687 2.484 1.00 0.00 C ATOM 531 C SER A 213 21.932 18.074 1.861 1.00 0.00 C ATOM 532 O SER A 213 21.657 18.176 0.666 1.00 0.00 O ATOM 533 CB SER A 213 23.408 16.042 1.870 1.00 0.00 C ATOM 534 OG SER A 213 23.475 16.376 0.490 1.00 0.00 O ATOM 0 H SER A 213 20.583 15.947 1.301 1.00 0.00 H new ATOM 0 HA SER A 213 22.302 16.798 3.559 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.303 16.391 2.385 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.370 14.960 1.993 1.00 0.00 H new ATOM 0 HG SER A 213 22.625 16.775 0.208 1.00 0.00 H new ATOM 540 N TRP A 214 22.037 19.140 2.669 1.00 0.00 N ATOM 541 CA TRP A 214 21.826 20.507 2.165 1.00 0.00 C ATOM 542 C TRP A 214 23.173 21.213 1.931 1.00 0.00 C ATOM 543 O TRP A 214 23.444 22.241 2.551 1.00 0.00 O ATOM 544 CB TRP A 214 21.001 21.322 3.182 1.00 0.00 C ATOM 545 CG TRP A 214 19.947 20.434 3.794 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.183 19.506 4.757 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.505 20.367 3.513 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.995 18.884 5.084 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.935 19.373 4.350 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.639 21.054 2.628 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.573 19.075 4.315 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.269 20.750 2.595 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.738 19.765 3.435 1.00 0.00 C ATOM 0 H TRP A 214 22.264 19.085 3.662 1.00 0.00 H new ATOM 0 HA TRP A 214 21.288 20.442 1.220 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.652 21.722 3.959 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.533 22.174 2.689 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.146 19.289 5.196 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.911 18.149 5.786 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.035 21.817 1.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.167 18.314 4.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.619 21.281 1.915 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.682 19.539 3.402 1.00 0.00 H new