USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=10 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= -0.147 F(o=-7.1!,f=1) USER MOD Set 1.2: A 211 THR OG1 : rot -86:sc= 1.16 USER MOD Set 2.1: A 207 HIS : no HE2:sc= -0.361 K(o=-0.36,f=-1.4) USER MOD Set 2.2: A 210 LYS NZ :NH3+ -131:sc= 0 (180deg=0) USER MOD Set 3.1: A 206 ASN : amide:sc= -6.64! C(o=-6.7!,f=-13!) USER MOD Set 3.2: A 213 SER OG : rot -116:sc= -0.106 USER MOD Single : A 194 GLN : amide:sc= -0.006 X(o=-0.006,f=-0.26) USER MOD Single : A 197 THR OG1 : rot -72:sc= -0.867 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 208 LYS NZ :NH3+ -115:sc= -5.24! (180deg=-7.97!) USER MOD Single : A 212 THR OG1 : rot 18:sc= 0.248! USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.717 8.305 -6.517 1.00 0.00 N ATOM 176 CA GLY A 191 25.247 8.615 -5.182 1.00 0.00 C ATOM 177 C GLY A 191 25.025 10.088 -4.864 1.00 0.00 C ATOM 178 O GLY A 191 25.275 10.536 -3.748 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.755 7.994 -4.433 1.00 0.00 H new ATOM 0 HA3 GLY A 191 26.311 8.382 -5.141 1.00 0.00 H new ATOM 182 N TRP A 192 24.552 10.833 -5.862 1.00 0.00 N ATOM 183 CA TRP A 192 24.306 12.258 -5.697 1.00 0.00 C ATOM 184 C TRP A 192 23.374 12.772 -6.789 1.00 0.00 C ATOM 185 O TRP A 192 23.827 13.325 -7.789 1.00 0.00 O ATOM 186 CB TRP A 192 25.627 13.025 -5.780 1.00 0.00 C ATOM 187 CG TRP A 192 26.493 12.677 -4.613 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.534 11.814 -4.646 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.418 13.172 -3.247 1.00 0.00 C ATOM 190 NE1 TRP A 192 28.100 11.747 -3.384 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.445 12.566 -2.487 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.563 14.078 -2.602 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.617 12.851 -1.132 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.732 14.370 -1.238 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.757 13.759 -0.506 1.00 0.00 C ATOM 0 H TRP A 192 24.333 10.471 -6.790 1.00 0.00 H new ATOM 0 HA TRP A 192 23.842 12.413 -4.723 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.141 12.782 -6.710 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.434 14.098 -5.793 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.869 11.267 -5.515 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.903 11.164 -3.147 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.769 14.555 -3.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 28.408 12.374 -0.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 25.068 15.069 -0.752 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.884 13.989 0.542 1.00 0.00 H new ATOM 206 N GLU A 193 22.069 12.596 -6.589 1.00 0.00 N ATOM 207 CA GLU A 193 21.072 13.065 -7.571 1.00 0.00 C ATOM 208 C GLU A 193 20.261 14.215 -6.973 1.00 0.00 C ATOM 209 O GLU A 193 19.640 14.060 -5.926 1.00 0.00 O ATOM 210 CB GLU A 193 20.132 11.916 -7.981 1.00 0.00 C ATOM 211 CG GLU A 193 19.183 12.393 -9.082 1.00 0.00 C ATOM 212 CD GLU A 193 18.257 11.251 -9.490 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.545 10.123 -9.126 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.270 11.522 -10.155 1.00 0.00 O ATOM 0 H GLU A 193 21.673 12.138 -5.768 1.00 0.00 H new ATOM 0 HA GLU A 193 21.596 13.416 -8.460 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.715 11.065 -8.334 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.561 11.575 -7.118 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.597 13.241 -8.728 1.00 0.00 H new ATOM 0 HG3 GLU A 193 19.754 12.737 -9.944 1.00 0.00 H new ATOM 221 N GLN A 194 20.288 15.377 -7.629 1.00 0.00 N ATOM 222 CA GLN A 194 19.560 16.551 -7.124 1.00 0.00 C ATOM 223 C GLN A 194 18.060 16.440 -7.378 1.00 0.00 C ATOM 224 O GLN A 194 17.630 15.900 -8.398 1.00 0.00 O ATOM 225 CB GLN A 194 20.109 17.846 -7.764 1.00 0.00 C ATOM 226 CG GLN A 194 19.481 18.102 -9.147 1.00 0.00 C ATOM 227 CD GLN A 194 20.247 19.203 -9.871 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.467 19.126 -10.006 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.596 20.227 -10.351 1.00 0.00 N ATOM 0 H GLN A 194 20.797 15.533 -8.499 1.00 0.00 H new ATOM 0 HA GLN A 194 19.715 16.589 -6.046 1.00 0.00 H new ATOM 0 HB2 GLN A 194 19.905 18.692 -7.108 1.00 0.00 H new ATOM 0 HB3 GLN A 194 21.192 17.774 -7.863 1.00 0.00 H new ATOM 0 HG2 GLN A 194 19.498 17.187 -9.738 1.00 0.00 H new ATOM 0 HG3 GLN A 194 18.436 18.389 -9.033 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.584 20.287 -10.237 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.099 20.967 -10.840 1.00 0.00 H new ATOM 238 N ALA A 195 17.267 16.971 -6.447 1.00 0.00 N ATOM 239 CA ALA A 195 15.812 16.941 -6.593 1.00 0.00 C ATOM 240 C ALA A 195 15.143 17.857 -5.572 1.00 0.00 C ATOM 241 O ALA A 195 15.709 18.149 -4.518 1.00 0.00 O ATOM 242 CB ALA A 195 15.283 15.511 -6.439 1.00 0.00 C ATOM 0 H ALA A 195 17.602 17.421 -5.595 1.00 0.00 H new ATOM 0 HA ALA A 195 15.569 17.300 -7.593 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.199 15.510 -6.551 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.727 14.874 -7.204 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.546 15.130 -5.452 1.00 0.00 H new ATOM 248 N ILE A 196 13.935 18.312 -5.902 1.00 0.00 N ATOM 249 CA ILE A 196 13.180 19.207 -5.024 1.00 0.00 C ATOM 250 C ILE A 196 12.245 18.392 -4.102 1.00 0.00 C ATOM 251 O ILE A 196 11.576 17.468 -4.563 1.00 0.00 O ATOM 252 CB ILE A 196 12.373 20.221 -5.897 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.922 19.766 -6.158 1.00 0.00 C ATOM 254 CG2 ILE A 196 13.058 20.422 -7.260 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.866 18.474 -6.991 1.00 0.00 C ATOM 0 H ILE A 196 13.457 18.076 -6.772 1.00 0.00 H new ATOM 0 HA ILE A 196 13.867 19.763 -4.386 1.00 0.00 H new ATOM 0 HB ILE A 196 12.349 21.151 -5.329 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.415 19.606 -5.206 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.382 20.557 -6.678 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.483 21.131 -7.855 1.00 0.00 H new ATOM 0 HG22 ILE A 196 14.065 20.809 -7.107 1.00 0.00 H new ATOM 0 HG23 ILE A 196 13.112 19.468 -7.784 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.826 18.189 -7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.349 18.641 -7.954 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.383 17.675 -6.459 1.00 0.00 H new ATOM 267 N THR A 197 12.183 18.739 -2.807 1.00 0.00 N ATOM 268 CA THR A 197 11.302 18.023 -1.884 1.00 0.00 C ATOM 269 C THR A 197 9.841 18.303 -2.267 1.00 0.00 C ATOM 270 O THR A 197 9.576 19.185 -3.084 1.00 0.00 O ATOM 271 CB THR A 197 11.573 18.502 -0.429 1.00 0.00 C ATOM 272 OG1 THR A 197 12.505 19.569 -0.476 1.00 0.00 O ATOM 273 CG2 THR A 197 12.154 17.379 0.449 1.00 0.00 C ATOM 0 H THR A 197 12.722 19.496 -2.386 1.00 0.00 H new ATOM 0 HA THR A 197 11.493 16.952 -1.944 1.00 0.00 H new ATOM 0 HB THR A 197 10.625 18.815 0.009 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.391 19.220 -0.709 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.328 17.758 1.456 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.450 16.548 0.490 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.097 17.035 0.023 1.00 0.00 H new ATOM 281 N PRO A 198 8.892 17.605 -1.688 1.00 0.00 N ATOM 282 CA PRO A 198 7.446 17.835 -1.989 1.00 0.00 C ATOM 283 C PRO A 198 7.057 19.306 -1.821 1.00 0.00 C ATOM 284 O PRO A 198 6.180 19.808 -2.526 1.00 0.00 O ATOM 285 CB PRO A 198 6.715 16.945 -0.973 1.00 0.00 C ATOM 286 CG PRO A 198 7.692 15.867 -0.639 1.00 0.00 C ATOM 287 CD PRO A 198 9.073 16.523 -0.703 1.00 0.00 C ATOM 0 HA PRO A 198 7.194 17.593 -3.022 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.430 17.510 -0.085 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.799 16.532 -1.396 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.499 15.458 0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.619 15.040 -1.345 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.379 16.911 0.269 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.840 15.816 -1.019 1.00 0.00 H new ATOM 295 N GLU A 199 7.713 19.990 -0.891 1.00 0.00 N ATOM 296 CA GLU A 199 7.424 21.409 -0.653 1.00 0.00 C ATOM 297 C GLU A 199 8.053 22.265 -1.754 1.00 0.00 C ATOM 298 O GLU A 199 7.706 23.433 -1.928 1.00 0.00 O ATOM 299 CB GLU A 199 7.970 21.822 0.721 1.00 0.00 C ATOM 300 CG GLU A 199 7.598 23.276 1.023 1.00 0.00 C ATOM 301 CD GLU A 199 8.081 23.650 2.420 1.00 0.00 C ATOM 302 OE1 GLU A 199 8.864 22.899 2.975 1.00 0.00 O ATOM 303 OE2 GLU A 199 7.660 24.682 2.916 1.00 0.00 O ATOM 0 H GLU A 199 8.440 19.596 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 199 6.345 21.564 -0.668 1.00 0.00 H new ATOM 0 HB2 GLU A 199 7.565 21.168 1.493 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.054 21.705 0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.048 23.938 0.283 1.00 0.00 H new ATOM 0 HG3 GLU A 199 6.518 23.407 0.954 1.00 0.00 H new ATOM 310 N GLY A 200 8.976 21.668 -2.507 1.00 0.00 N ATOM 311 CA GLY A 200 9.649 22.380 -3.603 1.00 0.00 C ATOM 312 C GLY A 200 11.038 22.861 -3.169 1.00 0.00 C ATOM 313 O GLY A 200 11.764 23.462 -3.962 1.00 0.00 O ATOM 0 H GLY A 200 9.276 20.701 -2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.741 21.722 -4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 200 9.045 23.232 -3.914 1.00 0.00 H new ATOM 317 N GLU A 201 11.416 22.586 -1.914 1.00 0.00 N ATOM 318 CA GLU A 201 12.731 22.997 -1.420 1.00 0.00 C ATOM 319 C GLU A 201 13.836 22.216 -2.127 1.00 0.00 C ATOM 320 O GLU A 201 13.857 20.985 -2.095 1.00 0.00 O ATOM 321 CB GLU A 201 12.810 22.750 0.091 1.00 0.00 C ATOM 322 CG GLU A 201 11.956 23.779 0.831 1.00 0.00 C ATOM 323 CD GLU A 201 11.928 23.454 2.320 1.00 0.00 C ATOM 324 OE1 GLU A 201 12.572 22.494 2.708 1.00 0.00 O ATOM 325 OE2 GLU A 201 11.265 24.172 3.050 1.00 0.00 O ATOM 0 H GLU A 201 10.840 22.089 -1.235 1.00 0.00 H new ATOM 0 HA GLU A 201 12.868 24.059 -1.626 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.463 21.743 0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 201 13.845 22.816 0.425 1.00 0.00 H new ATOM 0 HG2 GLU A 201 12.360 24.779 0.676 1.00 0.00 H new ATOM 0 HG3 GLU A 201 10.942 23.779 0.431 1.00 0.00 H new ATOM 332 N ILE A 202 14.756 22.942 -2.758 1.00 0.00 N ATOM 333 CA ILE A 202 15.869 22.305 -3.462 1.00 0.00 C ATOM 334 C ILE A 202 16.817 21.693 -2.439 1.00 0.00 C ATOM 335 O ILE A 202 17.137 22.298 -1.416 1.00 0.00 O ATOM 336 CB ILE A 202 16.560 23.345 -4.415 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.427 22.927 -5.926 1.00 0.00 C ATOM 338 CG2 ILE A 202 18.049 23.512 -4.061 1.00 0.00 C ATOM 339 CD1 ILE A 202 15.308 23.720 -6.623 1.00 0.00 C ATOM 0 H ILE A 202 14.755 23.961 -2.797 1.00 0.00 H new ATOM 0 HA ILE A 202 15.517 21.494 -4.099 1.00 0.00 H new ATOM 0 HB ILE A 202 16.046 24.296 -4.271 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.373 23.100 -6.439 1.00 0.00 H new ATOM 0 HG13 ILE A 202 16.217 21.860 -5.994 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.504 24.237 -4.735 1.00 0.00 H new ATOM 0 HG22 ILE A 202 18.141 23.864 -3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.557 22.553 -4.163 1.00 0.00 H new ATOM 0 HD11 ILE A 202 15.238 23.411 -7.666 1.00 0.00 H new ATOM 0 HD12 ILE A 202 14.359 23.526 -6.123 1.00 0.00 H new ATOM 0 HD13 ILE A 202 15.533 24.785 -6.575 1.00 0.00 H new ATOM 351 N TYR A 203 17.238 20.471 -2.730 1.00 0.00 N ATOM 352 CA TYR A 203 18.132 19.746 -1.838 1.00 0.00 C ATOM 353 C TYR A 203 18.784 18.584 -2.599 1.00 0.00 C ATOM 354 O TYR A 203 18.337 18.228 -3.689 1.00 0.00 O ATOM 355 CB TYR A 203 17.364 19.289 -0.570 1.00 0.00 C ATOM 356 CG TYR A 203 16.510 18.050 -0.809 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.398 18.092 -1.669 1.00 0.00 C ATOM 358 CD2 TYR A 203 16.820 16.856 -0.141 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.614 16.951 -1.861 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.030 15.719 -0.329 1.00 0.00 C ATOM 361 CZ TYR A 203 14.925 15.765 -1.189 1.00 0.00 C ATOM 362 OH TYR A 203 14.149 14.639 -1.379 1.00 0.00 O ATOM 0 H TYR A 203 16.976 19.962 -3.574 1.00 0.00 H new ATOM 0 HA TYR A 203 18.936 20.397 -1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.078 19.083 0.227 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.726 20.103 -0.225 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.149 19.009 -2.183 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.672 16.815 0.521 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.767 16.985 -2.530 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.272 14.803 0.190 1.00 0.00 H new ATOM 0 HH TYR A 203 14.503 13.902 -0.838 1.00 0.00 H new ATOM 372 N TYR A 204 19.870 18.030 -2.056 1.00 0.00 N ATOM 373 CA TYR A 204 20.605 16.949 -2.735 1.00 0.00 C ATOM 374 C TYR A 204 20.388 15.594 -2.037 1.00 0.00 C ATOM 375 O TYR A 204 20.287 15.533 -0.810 1.00 0.00 O ATOM 376 CB TYR A 204 22.107 17.325 -2.720 1.00 0.00 C ATOM 377 CG TYR A 204 22.476 18.151 -3.947 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.817 19.364 -4.216 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.503 17.716 -4.802 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.185 20.129 -5.333 1.00 0.00 C ATOM 381 CE2 TYR A 204 23.861 18.480 -5.916 1.00 0.00 C ATOM 382 CZ TYR A 204 23.205 19.685 -6.181 1.00 0.00 C ATOM 383 OH TYR A 204 23.562 20.439 -7.282 1.00 0.00 O ATOM 0 H TYR A 204 20.261 18.306 -1.155 1.00 0.00 H new ATOM 0 HA TYR A 204 20.240 16.842 -3.757 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.335 17.889 -1.816 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.712 16.419 -2.692 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.028 19.706 -3.563 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.017 16.788 -4.598 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.680 21.061 -5.538 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.647 18.138 -6.574 1.00 0.00 H new ATOM 0 HH TYR A 204 24.287 19.990 -7.765 1.00 0.00 H new ATOM 393 N ILE A 205 20.314 14.502 -2.828 1.00 0.00 N ATOM 394 CA ILE A 205 20.107 13.162 -2.271 1.00 0.00 C ATOM 395 C ILE A 205 21.371 12.315 -2.413 1.00 0.00 C ATOM 396 O ILE A 205 21.829 12.049 -3.523 1.00 0.00 O ATOM 397 CB ILE A 205 18.977 12.442 -3.037 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.842 13.430 -3.354 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.444 11.278 -2.192 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.586 12.671 -3.803 1.00 0.00 C ATOM 0 H ILE A 205 20.395 14.528 -3.844 1.00 0.00 H new ATOM 0 HA ILE A 205 19.850 13.278 -1.218 1.00 0.00 H new ATOM 0 HB ILE A 205 19.371 12.051 -3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.617 14.031 -2.473 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.158 14.119 -4.137 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.646 10.770 -2.734 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.252 10.574 -1.992 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.055 11.661 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.790 13.383 -4.024 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.812 12.090 -4.697 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.262 12.000 -3.007 1.00 0.00 H new ATOM 412 N ASN A 206 21.904 11.860 -1.284 1.00 0.00 N ATOM 413 CA ASN A 206 23.083 11.003 -1.302 1.00 0.00 C ATOM 414 C ASN A 206 22.619 9.559 -1.449 1.00 0.00 C ATOM 415 O ASN A 206 22.329 8.891 -0.455 1.00 0.00 O ATOM 416 CB ASN A 206 23.880 11.168 0.000 1.00 0.00 C ATOM 417 CG ASN A 206 23.931 12.641 0.393 1.00 0.00 C ATOM 418 OD1 ASN A 206 23.406 13.492 -0.324 1.00 0.00 O ATOM 419 ND2 ASN A 206 24.534 12.993 1.494 1.00 0.00 N ATOM 0 H ASN A 206 21.542 12.068 -0.353 1.00 0.00 H new ATOM 0 HA ASN A 206 23.731 11.278 -2.134 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.417 10.586 0.797 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.891 10.782 -0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.571 13.976 1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.968 12.285 2.086 1.00 0.00 H new ATOM 426 N HIS A 207 22.522 9.083 -2.691 1.00 0.00 N ATOM 427 CA HIS A 207 22.057 7.722 -2.928 1.00 0.00 C ATOM 428 C HIS A 207 23.084 6.705 -2.447 1.00 0.00 C ATOM 429 O HIS A 207 22.966 5.511 -2.720 1.00 0.00 O ATOM 430 CB HIS A 207 21.743 7.501 -4.414 1.00 0.00 C ATOM 431 CG HIS A 207 20.498 8.262 -4.785 1.00 0.00 C ATOM 432 ND1 HIS A 207 19.229 7.745 -4.573 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.309 9.499 -5.351 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.341 8.659 -5.007 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.946 9.746 -5.491 1.00 0.00 N ATOM 0 H HIS A 207 22.755 9.611 -3.532 1.00 0.00 H new ATOM 0 HA HIS A 207 21.139 7.580 -2.358 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.581 7.834 -5.027 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.605 6.438 -4.613 1.00 0.00 H new ATOM 0 HD1 HIS A 207 19.008 6.837 -4.163 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.097 10.177 -5.643 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.270 8.529 -4.968 1.00 0.00 H new ATOM 443 N LYS A 208 24.078 7.182 -1.704 1.00 0.00 N ATOM 444 CA LYS A 208 25.106 6.297 -1.164 1.00 0.00 C ATOM 445 C LYS A 208 24.613 5.652 0.128 1.00 0.00 C ATOM 446 O LYS A 208 25.172 4.658 0.590 1.00 0.00 O ATOM 447 CB LYS A 208 26.397 7.073 -0.886 1.00 0.00 C ATOM 448 CG LYS A 208 27.086 7.445 -2.204 1.00 0.00 C ATOM 449 CD LYS A 208 28.364 8.226 -1.898 1.00 0.00 C ATOM 450 CE LYS A 208 29.138 8.479 -3.192 1.00 0.00 C ATOM 451 NZ LYS A 208 28.325 9.331 -4.106 1.00 0.00 N ATOM 0 H LYS A 208 24.194 8.166 -1.463 1.00 0.00 H new ATOM 0 HA LYS A 208 25.313 5.523 -1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.172 7.975 -0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 208 27.068 6.470 -0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.322 6.545 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.417 8.045 -2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.116 9.174 -1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.983 7.667 -1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 208 30.086 8.969 -2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 208 29.374 7.532 -3.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 28.079 8.789 -4.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 27.454 9.628 -3.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 28.874 10.172 -4.377 1.00 0.00 H new ATOM 465 N ASN A 209 23.556 6.222 0.704 1.00 0.00 N ATOM 466 CA ASN A 209 22.990 5.687 1.941 1.00 0.00 C ATOM 467 C ASN A 209 21.539 6.134 2.110 1.00 0.00 C ATOM 468 O ASN A 209 20.959 6.003 3.188 1.00 0.00 O ATOM 469 CB ASN A 209 23.824 6.154 3.138 1.00 0.00 C ATOM 470 CG ASN A 209 24.180 7.629 2.989 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.443 8.399 2.233 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 25.160 8.094 3.571 1.00 0.00 N flip ATOM 0 H ASN A 209 23.078 7.046 0.339 1.00 0.00 H new ATOM 0 HA ASN A 209 23.011 4.598 1.889 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.266 5.999 4.062 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.734 5.558 3.211 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.735 7.493 4.161 1.00 0.00 H new ATOM 0 HD22 ASN A 209 25.397 9.080 3.463 1.00 0.00 H new ATOM 479 N LYS A 210 20.957 6.658 1.037 1.00 0.00 N ATOM 480 CA LYS A 210 19.569 7.117 1.082 1.00 0.00 C ATOM 481 C LYS A 210 19.385 8.120 2.217 1.00 0.00 C ATOM 482 O LYS A 210 18.654 7.859 3.173 1.00 0.00 O ATOM 483 CB LYS A 210 18.633 5.921 1.303 1.00 0.00 C ATOM 484 CG LYS A 210 18.795 4.879 0.185 1.00 0.00 C ATOM 485 CD LYS A 210 18.185 5.380 -1.133 1.00 0.00 C ATOM 486 CE LYS A 210 18.295 4.279 -2.189 1.00 0.00 C ATOM 487 NZ LYS A 210 17.686 4.751 -3.464 1.00 0.00 N ATOM 0 H LYS A 210 21.416 6.776 0.134 1.00 0.00 H new ATOM 0 HA LYS A 210 19.327 7.599 0.135 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.847 5.461 2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.599 6.265 1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.853 4.659 0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.314 3.947 0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.141 5.654 -0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.704 6.277 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.341 4.016 -2.348 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.789 3.377 -1.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 17.031 4.028 -3.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 17.166 5.635 -3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.435 4.919 -4.165 1.00 0.00 H new ATOM 501 N THR A 211 20.060 9.266 2.111 1.00 0.00 N ATOM 502 CA THR A 211 19.976 10.312 3.133 1.00 0.00 C ATOM 503 C THR A 211 19.737 11.673 2.485 1.00 0.00 C ATOM 504 O THR A 211 19.929 11.838 1.281 1.00 0.00 O ATOM 505 CB THR A 211 21.276 10.356 3.944 1.00 0.00 C ATOM 506 OG1 THR A 211 22.345 10.741 3.092 1.00 0.00 O ATOM 507 CG2 THR A 211 21.568 8.976 4.539 1.00 0.00 C ATOM 0 H THR A 211 20.672 9.494 1.327 1.00 0.00 H new ATOM 0 HA THR A 211 19.141 10.082 3.795 1.00 0.00 H new ATOM 0 HB THR A 211 21.172 11.077 4.754 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.709 9.948 2.645 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.493 9.016 5.114 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.747 8.681 5.193 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.672 8.248 3.735 1.00 0.00 H new ATOM 515 N THR A 212 19.317 12.642 3.296 1.00 0.00 N ATOM 516 CA THR A 212 19.049 13.997 2.804 1.00 0.00 C ATOM 517 C THR A 212 20.174 14.940 3.237 1.00 0.00 C ATOM 518 O THR A 212 20.624 14.878 4.382 1.00 0.00 O ATOM 519 CB THR A 212 17.731 14.498 3.402 1.00 0.00 C ATOM 520 OG1 THR A 212 17.887 14.650 4.805 1.00 0.00 O ATOM 521 CG2 THR A 212 16.620 13.488 3.121 1.00 0.00 C ATOM 0 H THR A 212 19.154 12.517 4.295 1.00 0.00 H new ATOM 0 HA THR A 212 18.987 13.976 1.716 1.00 0.00 H new ATOM 0 HB THR A 212 17.467 15.455 2.953 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.841 14.682 5.026 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.684 13.848 3.548 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.504 13.365 2.044 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.878 12.529 3.570 1.00 0.00 H new ATOM 529 N SER A 213 20.638 15.811 2.333 1.00 0.00 N ATOM 530 CA SER A 213 21.721 16.742 2.674 1.00 0.00 C ATOM 531 C SER A 213 21.555 18.070 1.918 1.00 0.00 C ATOM 532 O SER A 213 21.409 18.069 0.696 1.00 0.00 O ATOM 533 CB SER A 213 23.067 16.113 2.283 1.00 0.00 C ATOM 534 OG SER A 213 23.339 16.415 0.921 1.00 0.00 O ATOM 0 H SER A 213 20.289 15.891 1.378 1.00 0.00 H new ATOM 0 HA SER A 213 21.688 16.939 3.746 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.862 16.499 2.921 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.035 15.033 2.431 1.00 0.00 H new ATOM 0 HG SER A 213 23.358 15.586 0.399 1.00 0.00 H new ATOM 540 N TRP A 214 21.609 19.207 2.631 1.00 0.00 N ATOM 541 CA TRP A 214 21.497 20.512 1.956 1.00 0.00 C ATOM 542 C TRP A 214 22.855 20.874 1.366 1.00 0.00 C ATOM 543 O TRP A 214 23.014 21.900 0.704 1.00 0.00 O ATOM 544 CB TRP A 214 21.032 21.630 2.915 1.00 0.00 C ATOM 545 CG TRP A 214 20.737 22.878 2.123 1.00 0.00 C ATOM 546 CD1 TRP A 214 21.651 23.835 1.799 1.00 0.00 C ATOM 547 CD2 TRP A 214 19.459 23.338 1.558 1.00 0.00 C ATOM 548 NE1 TRP A 214 21.024 24.828 1.073 1.00 0.00 N ATOM 549 CE2 TRP A 214 19.680 24.574 0.900 1.00 0.00 C ATOM 550 CE3 TRP A 214 18.143 22.815 1.545 1.00 0.00 C ATOM 551 CZ2 TRP A 214 18.648 25.261 0.260 1.00 0.00 C ATOM 552 CZ3 TRP A 214 17.107 23.509 0.900 1.00 0.00 C ATOM 553 CH2 TRP A 214 17.359 24.728 0.260 1.00 0.00 C ATOM 0 H TRP A 214 21.726 19.252 3.643 1.00 0.00 H new ATOM 0 HA TRP A 214 20.743 20.426 1.173 1.00 0.00 H new ATOM 0 HB2 TRP A 214 20.142 21.312 3.458 1.00 0.00 H new ATOM 0 HB3 TRP A 214 21.804 21.831 3.658 1.00 0.00 H new ATOM 0 HD1 TRP A 214 22.697 23.819 2.067 1.00 0.00 H new ATOM 0 HE1 TRP A 214 21.500 25.653 0.707 1.00 0.00 H new ATOM 0 HE3 TRP A 214 17.935 21.875 2.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 18.846 26.201 -0.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 16.108 23.099 0.898 1.00 0.00 H new ATOM 0 HH2 TRP A 214 16.556 25.255 -0.233 1.00 0.00 H new