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= -11.6! C(o=-25!,f=-14!) USER MOD Set 1.2: A 209 ASN : amide:sc= -12.8! C(o=-25!,f=-11!) USER MOD Set 1.3: A 211 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 194 GLN : amide:sc= -2.45 K(o=-2.4,f=-1.8) USER MOD Single : A 197 THR OG1 : rot -95:sc= 2.1 USER MOD Single : A 203 TYR OH : rot 180:sc= -0.0455 USER MOD Single : A 204 TYR OH : rot 180:sc= 0 USER MOD Single : A 207 HIS : no HE2:sc= -0.0413 K(o=-0.041,f=-1.5!) USER MOD Single : A 208 LYS NZ :NH3+ -167:sc= -0.143 (180deg=-0.296) USER MOD Single : A 210 LYS NZ :NH3+ -163:sc= -0.0419 (180deg=-0.547) USER MOD Single : A 212 THR OG1 : rot 9:sc= 0.623! USER MOD Single : A 213 SER OG : rot 180:sc= -0.0184 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 26.038 8.617 -7.400 1.00 0.00 N ATOM 176 CA GLY A 191 25.699 8.395 -5.988 1.00 0.00 C ATOM 177 C GLY A 191 25.259 9.711 -5.360 1.00 0.00 C ATOM 178 O GLY A 191 25.359 9.908 -4.148 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.902 7.656 -5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 191 26.561 7.995 -5.454 1.00 0.00 H new ATOM 182 N TRP A 192 24.774 10.610 -6.212 1.00 0.00 N ATOM 183 CA TRP A 192 24.324 11.917 -5.788 1.00 0.00 C ATOM 184 C TRP A 192 23.459 12.529 -6.881 1.00 0.00 C ATOM 185 O TRP A 192 23.922 12.767 -7.997 1.00 0.00 O ATOM 186 CB TRP A 192 25.524 12.832 -5.530 1.00 0.00 C ATOM 187 CG TRP A 192 26.264 12.386 -4.310 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.357 11.589 -4.311 1.00 0.00 C ATOM 189 CD2 TRP A 192 25.994 12.712 -2.918 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.771 11.399 -3.003 1.00 0.00 N ATOM 191 CE2 TRP A 192 26.962 12.073 -2.109 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.011 13.493 -2.288 1.00 0.00 C ATOM 193 CZ2 TRP A 192 26.956 12.206 -0.720 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.000 13.629 -0.892 1.00 0.00 C ATOM 195 CH2 TRP A 192 25.971 12.988 -0.109 1.00 0.00 C ATOM 0 H TRP A 192 24.685 10.445 -7.215 1.00 0.00 H new ATOM 0 HA TRP A 192 23.749 11.812 -4.868 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.191 12.821 -6.392 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.185 13.860 -5.403 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.829 11.170 -5.187 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.574 10.831 -2.733 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.259 13.992 -2.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.706 11.709 -0.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.239 14.231 -0.417 1.00 0.00 H new ATOM 0 HH2 TRP A 192 25.958 13.098 0.965 1.00 0.00 H new ATOM 206 N GLU A 193 22.208 12.793 -6.548 1.00 0.00 N ATOM 207 CA GLU A 193 21.264 13.401 -7.499 1.00 0.00 C ATOM 208 C GLU A 193 20.545 14.564 -6.823 1.00 0.00 C ATOM 209 O GLU A 193 20.359 14.564 -5.609 1.00 0.00 O ATOM 210 CB GLU A 193 20.235 12.371 -8.011 1.00 0.00 C ATOM 211 CG GLU A 193 20.893 11.393 -8.990 1.00 0.00 C ATOM 212 CD GLU A 193 19.861 10.377 -9.469 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.718 10.487 -9.059 1.00 0.00 O ATOM 214 OE2 GLU A 193 20.229 9.506 -10.241 1.00 0.00 O ATOM 0 H GLU A 193 21.812 12.600 -5.628 1.00 0.00 H new ATOM 0 HA GLU A 193 21.828 13.762 -8.359 1.00 0.00 H new ATOM 0 HB2 GLU A 193 19.812 11.822 -7.170 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.410 12.886 -8.503 1.00 0.00 H new ATOM 0 HG2 GLU A 193 21.305 11.936 -9.840 1.00 0.00 H new ATOM 0 HG3 GLU A 193 21.724 10.881 -8.505 1.00 0.00 H new ATOM 221 N GLN A 194 20.160 15.564 -7.614 1.00 0.00 N ATOM 222 CA GLN A 194 19.473 16.747 -7.082 1.00 0.00 C ATOM 223 C GLN A 194 17.986 16.687 -7.388 1.00 0.00 C ATOM 224 O GLN A 194 17.582 16.281 -8.478 1.00 0.00 O ATOM 225 CB GLN A 194 20.085 18.000 -7.705 1.00 0.00 C ATOM 226 CG GLN A 194 19.420 19.263 -7.149 1.00 0.00 C ATOM 227 CD GLN A 194 20.074 20.499 -7.754 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.209 20.435 -8.227 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.420 21.628 -7.773 1.00 0.00 N ATOM 0 H GLN A 194 20.310 15.582 -8.623 1.00 0.00 H new ATOM 0 HA GLN A 194 19.596 16.775 -5.999 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.155 18.027 -7.501 1.00 0.00 H new ATOM 0 HB3 GLN A 194 19.967 17.968 -8.788 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.354 19.255 -7.378 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.512 19.286 -6.063 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.480 21.679 -7.381 1.00 0.00 H new ATOM 0 HE22 GLN A 194 19.849 22.459 -8.180 1.00 0.00 H new ATOM 238 N ALA A 195 17.171 17.084 -6.417 1.00 0.00 N ATOM 239 CA ALA A 195 15.721 17.057 -6.610 1.00 0.00 C ATOM 240 C ALA A 195 14.992 17.886 -5.556 1.00 0.00 C ATOM 241 O ALA A 195 15.515 18.139 -4.471 1.00 0.00 O ATOM 242 CB ALA A 195 15.214 15.615 -6.562 1.00 0.00 C ATOM 0 H ALA A 195 17.478 17.422 -5.505 1.00 0.00 H new ATOM 0 HA ALA A 195 15.513 17.493 -7.587 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.134 15.604 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.692 15.035 -7.352 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.455 15.177 -5.594 1.00 0.00 H new ATOM 248 N ILE A 196 13.776 18.314 -5.900 1.00 0.00 N ATOM 249 CA ILE A 196 12.954 19.132 -5.004 1.00 0.00 C ATOM 250 C ILE A 196 12.040 18.242 -4.135 1.00 0.00 C ATOM 251 O ILE A 196 11.452 17.282 -4.633 1.00 0.00 O ATOM 252 CB ILE A 196 12.103 20.134 -5.855 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.663 19.627 -6.106 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.765 20.367 -7.222 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.651 18.303 -6.896 1.00 0.00 C ATOM 0 H ILE A 196 13.336 18.107 -6.797 1.00 0.00 H new ATOM 0 HA ILE A 196 13.605 19.693 -4.333 1.00 0.00 H new ATOM 0 HB ILE A 196 12.054 21.058 -5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.156 19.485 -5.151 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.102 20.383 -6.655 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.163 21.065 -7.803 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.763 20.781 -7.077 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.839 19.420 -7.756 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.621 17.981 -7.051 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.134 18.451 -7.862 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.189 17.539 -6.334 1.00 0.00 H new ATOM 267 N THR A 197 11.898 18.580 -2.847 1.00 0.00 N ATOM 268 CA THR A 197 11.023 17.816 -1.956 1.00 0.00 C ATOM 269 C THR A 197 9.578 18.290 -2.187 1.00 0.00 C ATOM 270 O THR A 197 9.359 19.238 -2.944 1.00 0.00 O ATOM 271 CB THR A 197 11.473 18.058 -0.483 1.00 0.00 C ATOM 272 OG1 THR A 197 12.542 18.992 -0.489 1.00 0.00 O ATOM 273 CG2 THR A 197 11.967 16.762 0.213 1.00 0.00 C ATOM 0 H THR A 197 12.372 19.368 -2.405 1.00 0.00 H new ATOM 0 HA THR A 197 11.081 16.746 -2.158 1.00 0.00 H new ATOM 0 HB THR A 197 10.608 18.425 0.070 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.396 18.512 -0.481 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.267 16.990 1.236 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.162 16.027 0.227 1.00 0.00 H new ATOM 0 HG23 THR A 197 12.819 16.357 -0.334 1.00 0.00 H new ATOM 281 N PRO A 198 8.593 17.676 -1.572 1.00 0.00 N ATOM 282 CA PRO A 198 7.169 18.092 -1.757 1.00 0.00 C ATOM 283 C PRO A 198 6.974 19.570 -1.424 1.00 0.00 C ATOM 284 O PRO A 198 6.104 20.238 -1.983 1.00 0.00 O ATOM 285 CB PRO A 198 6.391 17.184 -0.789 1.00 0.00 C ATOM 286 CG PRO A 198 7.276 15.998 -0.580 1.00 0.00 C ATOM 287 CD PRO A 198 8.704 16.534 -0.647 1.00 0.00 C ATOM 0 HA PRO A 198 6.830 17.987 -2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.185 17.694 0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.429 16.890 -1.209 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.079 15.527 0.383 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.105 15.242 -1.346 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.064 16.844 0.334 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.399 15.781 -1.018 1.00 0.00 H new ATOM 295 N GLU A 199 7.799 20.071 -0.510 1.00 0.00 N ATOM 296 CA GLU A 199 7.723 21.478 -0.104 1.00 0.00 C ATOM 297 C GLU A 199 8.224 22.390 -1.226 1.00 0.00 C ATOM 298 O GLU A 199 7.954 23.591 -1.227 1.00 0.00 O ATOM 299 CB GLU A 199 8.557 21.687 1.167 1.00 0.00 C ATOM 300 CG GLU A 199 8.432 23.135 1.649 1.00 0.00 C ATOM 301 CD GLU A 199 9.178 23.308 2.968 1.00 0.00 C ATOM 302 OE1 GLU A 199 9.916 22.407 3.329 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.999 24.337 3.596 1.00 0.00 O ATOM 0 H GLU A 199 8.524 19.532 -0.037 1.00 0.00 H new ATOM 0 HA GLU A 199 6.683 21.734 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.220 21.006 1.948 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.602 21.451 0.968 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.839 23.814 0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.381 23.395 1.778 1.00 0.00 H new ATOM 310 N GLY A 200 8.948 21.812 -2.182 1.00 0.00 N ATOM 311 CA GLY A 200 9.479 22.591 -3.309 1.00 0.00 C ATOM 312 C GLY A 200 10.880 23.123 -2.992 1.00 0.00 C ATOM 313 O GLY A 200 11.485 23.808 -3.818 1.00 0.00 O ATOM 0 H GLY A 200 9.181 20.819 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.516 21.968 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.810 23.423 -3.528 1.00 0.00 H new ATOM 317 N GLU A 201 11.402 22.801 -1.802 1.00 0.00 N ATOM 318 CA GLU A 201 12.737 23.259 -1.421 1.00 0.00 C ATOM 319 C GLU A 201 13.796 22.371 -2.066 1.00 0.00 C ATOM 320 O GLU A 201 13.828 21.164 -1.826 1.00 0.00 O ATOM 321 CB GLU A 201 12.870 23.203 0.107 1.00 0.00 C ATOM 322 CG GLU A 201 14.239 23.728 0.546 1.00 0.00 C ATOM 323 CD GLU A 201 14.344 23.692 2.066 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.485 23.087 2.685 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.283 24.270 2.589 1.00 0.00 O ATOM 0 H GLU A 201 10.927 22.235 -1.099 1.00 0.00 H new ATOM 0 HA GLU A 201 12.882 24.283 -1.764 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.081 23.797 0.569 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.740 22.177 0.452 1.00 0.00 H new ATOM 0 HG2 GLU A 201 15.030 23.122 0.104 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.380 24.747 0.187 1.00 0.00 H new ATOM 332 N ILE A 202 14.653 22.963 -2.897 1.00 0.00 N ATOM 333 CA ILE A 202 15.689 22.187 -3.571 1.00 0.00 C ATOM 334 C ILE A 202 16.706 21.683 -2.558 1.00 0.00 C ATOM 335 O ILE A 202 17.165 22.418 -1.684 1.00 0.00 O ATOM 336 CB ILE A 202 16.334 23.033 -4.717 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.547 22.177 -5.997 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.688 23.620 -4.277 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.590 23.077 -7.230 1.00 0.00 C ATOM 0 H ILE A 202 14.651 23.959 -3.116 1.00 0.00 H new ATOM 0 HA ILE A 202 15.249 21.307 -4.040 1.00 0.00 H new ATOM 0 HB ILE A 202 15.643 23.846 -4.940 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.476 21.613 -5.916 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.741 21.450 -6.096 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.114 24.204 -5.093 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.541 24.263 -3.409 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.369 22.809 -4.017 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.740 22.467 -8.121 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.649 23.621 -7.316 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.412 23.787 -7.134 1.00 0.00 H new ATOM 351 N TYR A 203 17.028 20.401 -2.691 1.00 0.00 N ATOM 352 CA TYR A 203 17.971 19.745 -1.795 1.00 0.00 C ATOM 353 C TYR A 203 18.666 18.611 -2.555 1.00 0.00 C ATOM 354 O TYR A 203 18.250 18.263 -3.659 1.00 0.00 O ATOM 355 CB TYR A 203 17.249 19.262 -0.509 1.00 0.00 C ATOM 356 CG TYR A 203 16.401 18.021 -0.747 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.180 18.102 -1.438 1.00 0.00 C ATOM 358 CD2 TYR A 203 16.827 16.787 -0.243 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.405 16.954 -1.633 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.046 15.640 -0.431 1.00 0.00 C ATOM 361 CZ TYR A 203 14.839 15.722 -1.133 1.00 0.00 C ATOM 362 OH TYR A 203 14.068 14.593 -1.315 1.00 0.00 O ATOM 0 H TYR A 203 16.647 19.793 -3.416 1.00 0.00 H new ATOM 0 HA TYR A 203 18.739 20.445 -1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 203 17.990 19.049 0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.615 20.064 -0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 203 14.839 19.053 -1.819 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.762 16.719 0.293 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.470 17.019 -2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.376 14.691 -0.034 1.00 0.00 H new ATOM 0 HH TYR A 203 14.515 13.822 -0.907 1.00 0.00 H new ATOM 372 N TYR A 204 19.756 18.078 -2.002 1.00 0.00 N ATOM 373 CA TYR A 204 20.533 17.033 -2.686 1.00 0.00 C ATOM 374 C TYR A 204 20.351 15.673 -1.980 1.00 0.00 C ATOM 375 O TYR A 204 20.162 15.622 -0.765 1.00 0.00 O ATOM 376 CB TYR A 204 22.019 17.468 -2.678 1.00 0.00 C ATOM 377 CG TYR A 204 22.129 18.902 -3.169 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.997 19.202 -4.535 1.00 0.00 C ATOM 379 CD2 TYR A 204 22.360 19.937 -2.253 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.094 20.526 -4.974 1.00 0.00 C ATOM 381 CE2 TYR A 204 22.456 21.261 -2.696 1.00 0.00 C ATOM 382 CZ TYR A 204 22.322 21.556 -4.055 1.00 0.00 C ATOM 383 OH TYR A 204 22.419 22.860 -4.492 1.00 0.00 O ATOM 0 H TYR A 204 20.122 18.347 -1.089 1.00 0.00 H new ATOM 0 HA TYR A 204 20.186 16.911 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.428 17.385 -1.671 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.606 16.808 -3.316 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.820 18.409 -5.247 1.00 0.00 H new ATOM 0 HD2 TYR A 204 22.464 19.712 -1.202 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.993 20.754 -6.025 1.00 0.00 H new ATOM 0 HE2 TYR A 204 22.634 22.056 -1.987 1.00 0.00 H new ATOM 0 HH TYR A 204 22.577 23.451 -3.726 1.00 0.00 H new ATOM 393 N ILE A 205 20.369 14.572 -2.758 1.00 0.00 N ATOM 394 CA ILE A 205 20.164 13.224 -2.213 1.00 0.00 C ATOM 395 C ILE A 205 21.453 12.403 -2.210 1.00 0.00 C ATOM 396 O ILE A 205 22.187 12.375 -3.197 1.00 0.00 O ATOM 397 CB ILE A 205 19.144 12.471 -3.096 1.00 0.00 C ATOM 398 CG1 ILE A 205 18.056 13.453 -3.584 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.505 11.333 -2.288 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.818 12.691 -4.091 1.00 0.00 C ATOM 0 H ILE A 205 20.524 14.595 -3.766 1.00 0.00 H new ATOM 0 HA ILE A 205 19.812 13.340 -1.188 1.00 0.00 H new ATOM 0 HB ILE A 205 19.654 12.048 -3.962 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.770 14.119 -2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.456 14.078 -4.382 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.786 10.803 -2.912 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.280 10.641 -1.959 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.995 11.746 -1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 205 16.066 13.403 -4.429 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.104 12.044 -4.920 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.407 12.086 -3.283 1.00 0.00 H new ATOM 412 N ASN A 206 21.688 11.699 -1.102 1.00 0.00 N ATOM 413 CA ASN A 206 22.861 10.823 -0.982 1.00 0.00 C ATOM 414 C ASN A 206 22.410 9.377 -1.177 1.00 0.00 C ATOM 415 O ASN A 206 21.856 8.769 -0.260 1.00 0.00 O ATOM 416 CB ASN A 206 23.526 10.960 0.398 1.00 0.00 C ATOM 417 CG ASN A 206 24.872 10.243 0.383 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.463 10.058 -0.682 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.397 9.828 1.503 1.00 0.00 N ATOM 0 H ASN A 206 21.087 11.716 -0.278 1.00 0.00 H new ATOM 0 HA ASN A 206 23.590 11.111 -1.740 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.665 12.013 0.645 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.883 10.534 1.168 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.298 9.350 1.498 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.907 9.982 2.384 1.00 0.00 H new ATOM 426 N HIS A 207 22.632 8.826 -2.370 1.00 0.00 N ATOM 427 CA HIS A 207 22.219 7.452 -2.647 1.00 0.00 C ATOM 428 C HIS A 207 23.227 6.464 -2.078 1.00 0.00 C ATOM 429 O HIS A 207 23.173 5.268 -2.367 1.00 0.00 O ATOM 430 CB HIS A 207 22.073 7.241 -4.153 1.00 0.00 C ATOM 431 CG HIS A 207 20.955 8.105 -4.671 1.00 0.00 C ATOM 432 ND1 HIS A 207 19.625 7.728 -4.574 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.952 9.335 -5.282 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.883 8.713 -5.112 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.642 9.716 -5.557 1.00 0.00 N ATOM 0 H HIS A 207 23.088 9.301 -3.149 1.00 0.00 H new ATOM 0 HA HIS A 207 21.255 7.278 -2.168 1.00 0.00 H new ATOM 0 HB2 HIS A 207 23.006 7.491 -4.659 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.866 6.192 -4.366 1.00 0.00 H new ATOM 0 HD1 HIS A 207 19.273 6.861 -4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.832 9.917 -5.514 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.805 8.694 -5.176 1.00 0.00 H new ATOM 443 N LYS A 208 24.137 6.970 -1.252 1.00 0.00 N ATOM 444 CA LYS A 208 25.150 6.126 -0.620 1.00 0.00 C ATOM 445 C LYS A 208 24.610 5.564 0.690 1.00 0.00 C ATOM 446 O LYS A 208 25.219 4.690 1.306 1.00 0.00 O ATOM 447 CB LYS A 208 26.421 6.939 -0.354 1.00 0.00 C ATOM 448 CG LYS A 208 27.120 7.256 -1.680 1.00 0.00 C ATOM 449 CD LYS A 208 28.391 8.063 -1.405 1.00 0.00 C ATOM 450 CE LYS A 208 29.082 8.390 -2.730 1.00 0.00 C ATOM 451 NZ LYS A 208 30.312 9.189 -2.466 1.00 0.00 N ATOM 0 H LYS A 208 24.196 7.958 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 208 25.393 5.301 -1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.170 7.864 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 208 27.092 6.379 0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.369 6.332 -2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.451 7.820 -2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.143 8.983 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 208 29.063 7.495 -0.762 1.00 0.00 H new ATOM 0 HE2 LYS A 208 29.339 7.470 -3.255 1.00 0.00 H new ATOM 0 HE3 LYS A 208 28.405 8.948 -3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 30.659 9.596 -3.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 30.092 9.955 -1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 31.045 8.574 -2.058 1.00 0.00 H new ATOM 465 N ASN A 209 23.455 6.078 1.102 1.00 0.00 N ATOM 466 CA ASN A 209 22.817 5.635 2.338 1.00 0.00 C ATOM 467 C ASN A 209 21.407 6.206 2.424 1.00 0.00 C ATOM 468 O ASN A 209 20.819 6.283 3.503 1.00 0.00 O ATOM 469 CB ASN A 209 23.633 6.110 3.542 1.00 0.00 C ATOM 470 CG ASN A 209 23.980 7.586 3.385 1.00 0.00 C ATOM 471 OD1 ASN A 209 24.680 8.153 4.224 1.00 0.00 O ATOM 472 ND2 ASN A 209 23.528 8.247 2.354 1.00 0.00 N ATOM 0 H ASN A 209 22.942 6.801 0.598 1.00 0.00 H new ATOM 0 HA ASN A 209 22.767 4.546 2.342 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.066 5.957 4.460 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.546 5.520 3.629 1.00 0.00 H new ATOM 0 HD21 ASN A 209 23.755 9.235 2.242 1.00 0.00 H new ATOM 0 HD22 ASN A 209 22.948 7.775 1.660 1.00 0.00 H new ATOM 479 N LYS A 210 20.875 6.611 1.274 1.00 0.00 N ATOM 480 CA LYS A 210 19.543 7.184 1.207 1.00 0.00 C ATOM 481 C LYS A 210 19.322 8.176 2.352 1.00 0.00 C ATOM 482 O LYS A 210 18.749 7.827 3.383 1.00 0.00 O ATOM 483 CB LYS A 210 18.495 6.089 1.305 1.00 0.00 C ATOM 484 CG LYS A 210 17.123 6.670 0.979 1.00 0.00 C ATOM 485 CD LYS A 210 16.086 5.622 1.300 1.00 0.00 C ATOM 486 CE LYS A 210 14.693 6.130 0.927 1.00 0.00 C ATOM 487 NZ LYS A 210 14.395 7.374 1.692 1.00 0.00 N ATOM 0 H LYS A 210 21.352 6.551 0.375 1.00 0.00 H new ATOM 0 HA LYS A 210 19.450 7.704 0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.733 5.280 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 210 18.492 5.662 2.308 1.00 0.00 H new ATOM 0 HG2 LYS A 210 16.944 7.574 1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 210 17.068 6.951 -0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 210 16.305 4.704 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 210 16.121 5.378 2.362 1.00 0.00 H new ATOM 0 HE2 LYS A 210 14.641 6.328 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 210 13.946 5.368 1.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 13.372 7.560 1.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 14.703 7.257 2.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 14.902 8.175 1.264 1.00 0.00 H new ATOM 501 N THR A 211 19.776 9.407 2.162 1.00 0.00 N ATOM 502 CA THR A 211 19.622 10.450 3.173 1.00 0.00 C ATOM 503 C THR A 211 19.441 11.804 2.502 1.00 0.00 C ATOM 504 O THR A 211 19.716 11.959 1.312 1.00 0.00 O ATOM 505 CB THR A 211 20.856 10.498 4.079 1.00 0.00 C ATOM 506 OG1 THR A 211 21.952 11.041 3.355 1.00 0.00 O ATOM 507 CG2 THR A 211 21.212 9.088 4.553 1.00 0.00 C ATOM 0 H THR A 211 20.256 9.711 1.315 1.00 0.00 H new ATOM 0 HA THR A 211 18.742 10.220 3.774 1.00 0.00 H new ATOM 0 HB THR A 211 20.639 11.123 4.945 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.742 11.074 3.934 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.091 9.132 5.197 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.374 8.669 5.110 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.425 8.457 3.690 1.00 0.00 H new ATOM 515 N THR A 212 18.991 12.788 3.276 1.00 0.00 N ATOM 516 CA THR A 212 18.790 14.141 2.752 1.00 0.00 C ATOM 517 C THR A 212 19.888 15.063 3.288 1.00 0.00 C ATOM 518 O THR A 212 20.166 15.055 4.487 1.00 0.00 O ATOM 519 CB THR A 212 17.433 14.673 3.217 1.00 0.00 C ATOM 520 OG1 THR A 212 17.496 14.971 4.604 1.00 0.00 O ATOM 521 CG2 THR A 212 16.351 13.622 2.971 1.00 0.00 C ATOM 0 H THR A 212 18.759 12.678 4.263 1.00 0.00 H new ATOM 0 HA THR A 212 18.825 14.113 1.663 1.00 0.00 H new ATOM 0 HB THR A 212 17.189 15.576 2.657 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.425 14.908 4.910 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.387 14.007 3.304 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.302 13.393 1.907 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.591 12.716 3.527 1.00 0.00 H new ATOM 529 N SER A 213 20.509 15.868 2.419 1.00 0.00 N ATOM 530 CA SER A 213 21.564 16.782 2.889 1.00 0.00 C ATOM 531 C SER A 213 21.693 17.993 1.959 1.00 0.00 C ATOM 532 O SER A 213 21.344 17.916 0.780 1.00 0.00 O ATOM 533 CB SER A 213 22.910 16.052 2.988 1.00 0.00 C ATOM 534 OG SER A 213 23.900 16.972 3.429 1.00 0.00 O ATOM 0 H SER A 213 20.311 15.909 1.419 1.00 0.00 H new ATOM 0 HA SER A 213 21.282 17.134 3.881 1.00 0.00 H new ATOM 0 HB2 SER A 213 22.835 15.216 3.683 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.186 15.637 2.019 1.00 0.00 H new ATOM 0 HG SER A 213 24.764 16.515 3.497 1.00 0.00 H new ATOM 540 N TRP A 214 22.192 19.116 2.495 1.00 0.00 N ATOM 541 CA TRP A 214 22.356 20.341 1.697 1.00 0.00 C ATOM 542 C TRP A 214 23.779 20.439 1.143 1.00 0.00 C ATOM 543 O TRP A 214 24.094 21.346 0.374 1.00 0.00 O ATOM 544 CB TRP A 214 22.043 21.583 2.557 1.00 0.00 C ATOM 545 CG TRP A 214 20.939 21.242 3.527 1.00 0.00 C ATOM 546 CD1 TRP A 214 21.121 20.839 4.816 1.00 0.00 C ATOM 547 CD2 TRP A 214 19.487 21.255 3.311 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.886 20.613 5.393 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.853 20.854 4.515 1.00 0.00 C ATOM 550 CE3 TRP A 214 18.659 21.572 2.207 1.00 0.00 C ATOM 551 CZ2 TRP A 214 17.463 20.771 4.619 1.00 0.00 C ATOM 552 CZ3 TRP A 214 17.262 21.489 2.318 1.00 0.00 C ATOM 553 CH2 TRP A 214 16.666 21.089 3.519 1.00 0.00 C ATOM 0 H TRP A 214 22.487 19.202 3.468 1.00 0.00 H new ATOM 0 HA TRP A 214 21.658 20.300 0.861 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.934 21.901 3.098 1.00 0.00 H new ATOM 0 HB3 TRP A 214 21.742 22.415 1.921 1.00 0.00 H new ATOM 0 HD1 TRP A 214 22.075 20.716 5.307 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.755 20.304 6.356 1.00 0.00 H new ATOM 0 HE3 TRP A 214 19.105 21.880 1.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 17.007 20.462 5.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 16.642 21.736 1.469 1.00 0.00 H new ATOM 0 HH2 TRP A 214 15.590 21.027 3.594 1.00 0.00 H new