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= -9.08! C(o=-19!,f=-11!) USER MOD Set 1.2: A 209 ASN : amide:sc= -9.73! C(o=-19!,f=-6.7!) USER MOD Set 1.3: A 211 THR OG1 : rot -170:sc= -0.218 USER MOD Set 2.1: A 194 GLN : amide:sc= -1.65! C(o=-1.1!,f=-3.2!) USER MOD Set 2.2: A 204 TYR OH : rot -47:sc= 0.593 USER MOD Single : A 197 THR OG1 : rot -94:sc= 1.11 USER MOD Single : A 203 TYR OH : rot 180:sc= -0.218 USER MOD Single : A 207 HIS : no HD1:sc= -1.97 K(o=-2,f=-0.66) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0441) USER MOD Single : A 212 THR OG1 : rot 17:sc= 0.201 USER MOD Single : A 213 SER OG : rot -3:sc= 0.929 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.852 8.584 -7.135 1.00 0.00 N ATOM 176 CA GLY A 191 24.625 8.614 -5.684 1.00 0.00 C ATOM 177 C GLY A 191 24.586 10.051 -5.184 1.00 0.00 C ATOM 178 O GLY A 191 24.712 10.311 -3.987 1.00 0.00 O ATOM 0 HA2 GLY A 191 23.687 8.113 -5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.417 8.066 -5.174 1.00 0.00 H new ATOM 182 N TRP A 192 24.404 10.977 -6.119 1.00 0.00 N ATOM 183 CA TRP A 192 24.345 12.395 -5.800 1.00 0.00 C ATOM 184 C TRP A 192 23.581 13.128 -6.894 1.00 0.00 C ATOM 185 O TRP A 192 24.179 13.778 -7.752 1.00 0.00 O ATOM 186 CB TRP A 192 25.759 12.967 -5.689 1.00 0.00 C ATOM 187 CG TRP A 192 26.432 12.406 -4.479 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.360 11.422 -4.488 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.247 12.782 -3.085 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.755 11.170 -3.186 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.096 11.983 -2.285 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.430 13.730 -2.446 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.135 12.120 -0.901 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.466 13.870 -1.050 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.317 13.068 -0.279 1.00 0.00 C ATOM 0 H TRP A 192 24.294 10.766 -7.111 1.00 0.00 H new ATOM 0 HA TRP A 192 23.834 12.527 -4.846 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.333 12.722 -6.583 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.718 14.054 -5.624 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.732 10.916 -5.367 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.448 10.469 -2.924 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.771 14.354 -3.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.793 11.498 -0.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.834 14.601 -0.567 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.341 13.182 0.795 1.00 0.00 H new ATOM 206 N GLU A 193 22.254 13.014 -6.859 1.00 0.00 N ATOM 207 CA GLU A 193 21.396 13.667 -7.864 1.00 0.00 C ATOM 208 C GLU A 193 20.542 14.755 -7.210 1.00 0.00 C ATOM 209 O GLU A 193 19.801 14.492 -6.264 1.00 0.00 O ATOM 210 CB GLU A 193 20.493 12.627 -8.561 1.00 0.00 C ATOM 211 CG GLU A 193 19.639 13.310 -9.632 1.00 0.00 C ATOM 212 CD GLU A 193 18.795 12.269 -10.360 1.00 0.00 C ATOM 213 OE1 GLU A 193 19.083 11.093 -10.213 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.871 12.664 -11.052 1.00 0.00 O ATOM 0 H GLU A 193 21.746 12.481 -6.153 1.00 0.00 H new ATOM 0 HA GLU A 193 22.036 14.130 -8.615 1.00 0.00 H new ATOM 0 HB2 GLU A 193 21.105 11.847 -9.015 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.850 12.141 -7.827 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.993 14.059 -9.173 1.00 0.00 H new ATOM 0 HG3 GLU A 193 20.279 13.834 -10.342 1.00 0.00 H new ATOM 221 N GLN A 194 20.664 15.983 -7.717 1.00 0.00 N ATOM 222 CA GLN A 194 19.906 17.111 -7.169 1.00 0.00 C ATOM 223 C GLN A 194 18.432 17.003 -7.531 1.00 0.00 C ATOM 224 O GLN A 194 18.081 16.678 -8.666 1.00 0.00 O ATOM 225 CB GLN A 194 20.484 18.429 -7.695 1.00 0.00 C ATOM 226 CG GLN A 194 19.717 19.621 -7.116 1.00 0.00 C ATOM 227 CD GLN A 194 20.366 20.922 -7.574 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.489 20.914 -8.077 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.723 22.047 -7.426 1.00 0.00 N ATOM 0 H GLN A 194 21.274 16.222 -8.499 1.00 0.00 H new ATOM 0 HA GLN A 194 19.990 17.089 -6.082 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.538 18.503 -7.427 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.429 18.448 -8.783 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.677 19.589 -7.440 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.713 19.569 -6.027 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.792 22.051 -7.009 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.151 22.922 -7.727 1.00 0.00 H new ATOM 238 N ALA A 195 17.571 17.271 -6.552 1.00 0.00 N ATOM 239 CA ALA A 195 16.129 17.193 -6.781 1.00 0.00 C ATOM 240 C ALA A 195 15.356 17.865 -5.644 1.00 0.00 C ATOM 241 O ALA A 195 15.919 18.181 -4.596 1.00 0.00 O ATOM 242 CB ALA A 195 15.693 15.728 -6.920 1.00 0.00 C ATOM 0 H ALA A 195 17.840 17.540 -5.606 1.00 0.00 H new ATOM 0 HA ALA A 195 15.903 17.722 -7.707 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.617 15.683 -7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.213 15.272 -7.762 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.939 15.187 -6.006 1.00 0.00 H new ATOM 248 N ILE A 196 14.065 18.097 -5.876 1.00 0.00 N ATOM 249 CA ILE A 196 13.207 18.753 -4.884 1.00 0.00 C ATOM 250 C ILE A 196 12.525 17.723 -3.959 1.00 0.00 C ATOM 251 O ILE A 196 12.054 16.686 -4.425 1.00 0.00 O ATOM 252 CB ILE A 196 12.131 19.619 -5.618 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.777 18.888 -5.766 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.609 19.992 -7.030 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.909 17.596 -6.597 1.00 0.00 C ATOM 0 H ILE A 196 13.588 17.842 -6.741 1.00 0.00 H new ATOM 0 HA ILE A 196 13.829 19.394 -4.260 1.00 0.00 H new ATOM 0 HB ILE A 196 11.992 20.506 -5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.385 18.646 -4.778 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.055 19.553 -6.241 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.847 20.594 -7.525 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.535 20.563 -6.962 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.784 19.084 -7.607 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.935 17.113 -6.677 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.275 17.841 -7.594 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.610 16.919 -6.109 1.00 0.00 H new ATOM 267 N THR A 197 12.439 18.034 -2.657 1.00 0.00 N ATOM 268 CA THR A 197 11.769 17.146 -1.705 1.00 0.00 C ATOM 269 C THR A 197 10.258 17.417 -1.777 1.00 0.00 C ATOM 270 O THR A 197 9.833 18.330 -2.485 1.00 0.00 O ATOM 271 CB THR A 197 12.325 17.427 -0.275 1.00 0.00 C ATOM 272 OG1 THR A 197 13.274 18.480 -0.366 1.00 0.00 O ATOM 273 CG2 THR A 197 13.029 16.195 0.356 1.00 0.00 C ATOM 0 H THR A 197 12.822 18.885 -2.246 1.00 0.00 H new ATOM 0 HA THR A 197 11.953 16.099 -1.944 1.00 0.00 H new ATOM 0 HB THR A 197 11.478 17.684 0.361 1.00 0.00 H new ATOM 0 HG1 THR A 197 14.173 18.103 -0.460 1.00 0.00 H new ATOM 0 HG21 THR A 197 13.394 16.454 1.350 1.00 0.00 H new ATOM 0 HG22 THR A 197 12.320 15.371 0.433 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.868 15.894 -0.272 1.00 0.00 H new ATOM 281 N PRO A 198 9.442 16.667 -1.076 1.00 0.00 N ATOM 282 CA PRO A 198 7.962 16.877 -1.099 1.00 0.00 C ATOM 283 C PRO A 198 7.595 18.308 -0.705 1.00 0.00 C ATOM 284 O PRO A 198 6.590 18.851 -1.160 1.00 0.00 O ATOM 285 CB PRO A 198 7.430 15.853 -0.079 1.00 0.00 C ATOM 286 CG PRO A 198 8.489 14.803 -0.007 1.00 0.00 C ATOM 287 CD PRO A 198 9.810 15.545 -0.194 1.00 0.00 C ATOM 0 HA PRO A 198 7.533 16.738 -2.091 1.00 0.00 H new ATOM 0 HB2 PRO A 198 7.263 16.314 0.894 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.477 15.433 -0.400 1.00 0.00 H new ATOM 0 HG2 PRO A 198 8.463 14.284 0.951 1.00 0.00 H new ATOM 0 HG3 PRO A 198 8.349 14.050 -0.782 1.00 0.00 H new ATOM 0 HD2 PRO A 198 10.214 15.895 0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.569 14.908 -0.648 1.00 0.00 H new ATOM 295 N GLU A 199 8.428 18.911 0.138 1.00 0.00 N ATOM 296 CA GLU A 199 8.192 20.289 0.583 1.00 0.00 C ATOM 297 C GLU A 199 8.365 21.257 -0.591 1.00 0.00 C ATOM 298 O GLU A 199 7.865 22.380 -0.561 1.00 0.00 O ATOM 299 CB GLU A 199 9.168 20.636 1.721 1.00 0.00 C ATOM 300 CG GLU A 199 8.849 22.018 2.303 1.00 0.00 C ATOM 301 CD GLU A 199 7.516 21.984 3.045 1.00 0.00 C ATOM 302 OE1 GLU A 199 6.985 20.901 3.222 1.00 0.00 O ATOM 303 OE2 GLU A 199 7.052 23.043 3.433 1.00 0.00 O ATOM 0 H GLU A 199 9.265 18.476 0.526 1.00 0.00 H new ATOM 0 HA GLU A 199 7.171 20.381 0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 199 9.104 19.882 2.505 1.00 0.00 H new ATOM 0 HB3 GLU A 199 10.192 20.620 1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 199 9.644 22.326 2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 199 8.809 22.757 1.503 1.00 0.00 H new ATOM 310 N GLY A 200 9.065 20.809 -1.636 1.00 0.00 N ATOM 311 CA GLY A 200 9.285 21.651 -2.820 1.00 0.00 C ATOM 312 C GLY A 200 10.602 22.428 -2.701 1.00 0.00 C ATOM 313 O GLY A 200 10.917 23.248 -3.563 1.00 0.00 O ATOM 0 H GLY A 200 9.485 19.881 -1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.304 21.029 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.455 22.349 -2.934 1.00 0.00 H new ATOM 317 N GLU A 201 11.374 22.168 -1.635 1.00 0.00 N ATOM 318 CA GLU A 201 12.653 22.857 -1.441 1.00 0.00 C ATOM 319 C GLU A 201 13.770 22.085 -2.135 1.00 0.00 C ATOM 320 O GLU A 201 13.928 20.882 -1.920 1.00 0.00 O ATOM 321 CB GLU A 201 12.942 22.976 0.064 1.00 0.00 C ATOM 322 CG GLU A 201 14.318 23.612 0.303 1.00 0.00 C ATOM 323 CD GLU A 201 14.365 25.009 -0.305 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.310 25.600 -0.464 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.455 25.466 -0.606 1.00 0.00 O ATOM 0 H GLU A 201 11.138 21.495 -0.905 1.00 0.00 H new ATOM 0 HA GLU A 201 12.600 23.855 -1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.169 23.579 0.541 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.907 21.989 0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.521 23.666 1.373 1.00 0.00 H new ATOM 0 HG3 GLU A 201 15.096 22.989 -0.138 1.00 0.00 H new ATOM 332 N ILE A 202 14.537 22.776 -2.975 1.00 0.00 N ATOM 333 CA ILE A 202 15.628 22.128 -3.694 1.00 0.00 C ATOM 334 C ILE A 202 16.729 21.737 -2.722 1.00 0.00 C ATOM 335 O ILE A 202 17.134 22.515 -1.858 1.00 0.00 O ATOM 336 CB ILE A 202 16.127 23.043 -4.858 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.296 22.230 -6.173 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.466 23.709 -4.503 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.163 23.150 -7.383 1.00 0.00 C ATOM 0 H ILE A 202 14.425 23.771 -3.172 1.00 0.00 H new ATOM 0 HA ILE A 202 15.275 21.206 -4.156 1.00 0.00 H new ATOM 0 HB ILE A 202 15.372 23.815 -5.007 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.270 21.741 -6.184 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.544 21.443 -6.221 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.789 24.340 -5.331 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.343 24.319 -3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.217 22.941 -4.318 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.283 22.569 -8.297 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.179 23.618 -7.378 1.00 0.00 H new ATOM 0 HD13 ILE A 202 16.932 23.921 -7.340 1.00 0.00 H new ATOM 351 N TYR A 203 17.176 20.499 -2.870 1.00 0.00 N ATOM 352 CA TYR A 203 18.206 19.948 -2.005 1.00 0.00 C ATOM 353 C TYR A 203 18.890 18.777 -2.729 1.00 0.00 C ATOM 354 O TYR A 203 18.415 18.334 -3.774 1.00 0.00 O ATOM 355 CB TYR A 203 17.580 19.529 -0.652 1.00 0.00 C ATOM 356 CG TYR A 203 16.927 18.161 -0.744 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.733 17.980 -1.460 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.525 17.072 -0.107 1.00 0.00 C ATOM 359 CE1 TYR A 203 15.150 16.714 -1.546 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.948 15.805 -0.188 1.00 0.00 C ATOM 361 CZ TYR A 203 15.762 15.620 -0.913 1.00 0.00 C ATOM 362 OH TYR A 203 15.192 14.366 -0.995 1.00 0.00 O ATOM 0 H TYR A 203 16.839 19.855 -3.585 1.00 0.00 H new ATOM 0 HA TYR A 203 18.969 20.694 -1.785 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.351 19.515 0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.839 20.268 -0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.264 18.823 -1.946 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.439 17.212 0.451 1.00 0.00 H new ATOM 0 HE1 TYR A 203 14.232 16.577 -2.097 1.00 0.00 H new ATOM 0 HE2 TYR A 203 17.414 14.966 0.308 1.00 0.00 H new ATOM 0 HH TYR A 203 15.744 13.723 -0.502 1.00 0.00 H new ATOM 372 N TYR A 204 20.019 18.305 -2.200 1.00 0.00 N ATOM 373 CA TYR A 204 20.775 17.218 -2.838 1.00 0.00 C ATOM 374 C TYR A 204 20.428 15.859 -2.201 1.00 0.00 C ATOM 375 O TYR A 204 20.194 15.782 -0.996 1.00 0.00 O ATOM 376 CB TYR A 204 22.279 17.542 -2.690 1.00 0.00 C ATOM 377 CG TYR A 204 22.748 18.465 -3.814 1.00 0.00 C ATOM 378 CD1 TYR A 204 22.002 19.605 -4.189 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.949 18.178 -4.483 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.460 20.435 -5.215 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.401 19.014 -5.509 1.00 0.00 C ATOM 382 CZ TYR A 204 23.658 20.142 -5.876 1.00 0.00 C ATOM 383 OH TYR A 204 24.108 20.964 -6.889 1.00 0.00 O ATOM 0 H TYR A 204 20.432 18.654 -1.335 1.00 0.00 H new ATOM 0 HA TYR A 204 20.514 17.143 -3.894 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.460 18.015 -1.725 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.858 16.619 -2.706 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.077 19.835 -3.682 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.526 17.308 -4.204 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.888 21.306 -5.499 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.326 18.789 -6.019 1.00 0.00 H new ATOM 0 HH TYR A 204 23.371 21.157 -7.505 1.00 0.00 H new ATOM 393 N ILE A 205 20.375 14.783 -3.020 1.00 0.00 N ATOM 394 CA ILE A 205 20.027 13.445 -2.509 1.00 0.00 C ATOM 395 C ILE A 205 21.242 12.526 -2.536 1.00 0.00 C ATOM 396 O ILE A 205 21.912 12.397 -3.559 1.00 0.00 O ATOM 397 CB ILE A 205 18.936 12.793 -3.385 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.721 13.728 -3.518 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.487 11.483 -2.732 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.761 13.200 -4.591 1.00 0.00 C ATOM 0 H ILE A 205 20.566 14.817 -4.021 1.00 0.00 H new ATOM 0 HA ILE A 205 19.669 13.574 -1.488 1.00 0.00 H new ATOM 0 HB ILE A 205 19.347 12.603 -4.377 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.204 13.802 -2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.053 14.733 -3.779 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.716 11.016 -3.345 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.339 10.809 -2.645 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.086 11.690 -1.740 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.906 13.870 -4.675 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.278 13.149 -5.549 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.416 12.204 -4.312 1.00 0.00 H new ATOM 412 N ASN A 206 21.495 11.867 -1.405 1.00 0.00 N ATOM 413 CA ASN A 206 22.614 10.923 -1.290 1.00 0.00 C ATOM 414 C ASN A 206 22.063 9.500 -1.217 1.00 0.00 C ATOM 415 O ASN A 206 21.568 9.078 -0.172 1.00 0.00 O ATOM 416 CB ASN A 206 23.443 11.218 -0.029 1.00 0.00 C ATOM 417 CG ASN A 206 24.726 10.395 -0.043 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.335 10.207 -1.095 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.172 9.889 1.075 1.00 0.00 N ATOM 0 H ASN A 206 20.942 11.967 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 206 23.259 11.030 -2.162 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.683 12.280 0.018 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.861 10.983 0.862 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.029 9.335 1.078 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.664 10.047 1.945 1.00 0.00 H new ATOM 426 N HIS A 207 22.131 8.761 -2.327 1.00 0.00 N ATOM 427 CA HIS A 207 21.610 7.392 -2.344 1.00 0.00 C ATOM 428 C HIS A 207 22.646 6.417 -1.807 1.00 0.00 C ATOM 429 O HIS A 207 22.509 5.203 -1.963 1.00 0.00 O ATOM 430 CB HIS A 207 21.216 6.982 -3.764 1.00 0.00 C ATOM 431 CG HIS A 207 20.298 8.016 -4.356 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.948 8.071 -4.047 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.521 9.037 -5.245 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.414 9.094 -4.739 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.331 9.717 -5.485 1.00 0.00 N ATOM 0 H HIS A 207 22.533 9.079 -3.209 1.00 0.00 H new ATOM 0 HA HIS A 207 20.727 7.363 -1.706 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.107 6.877 -4.383 1.00 0.00 H new ATOM 0 HB3 HIS A 207 20.722 6.010 -3.748 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.475 9.276 -5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.373 9.377 -4.697 1.00 0.00 H new ATOM 0 HE2 HIS A 207 19.189 10.519 -6.099 1.00 0.00 H new ATOM 443 N LYS A 208 23.681 6.952 -1.167 1.00 0.00 N ATOM 444 CA LYS A 208 24.733 6.113 -0.601 1.00 0.00 C ATOM 445 C LYS A 208 24.316 5.612 0.778 1.00 0.00 C ATOM 446 O LYS A 208 24.924 4.693 1.328 1.00 0.00 O ATOM 447 CB LYS A 208 26.038 6.906 -0.486 1.00 0.00 C ATOM 448 CG LYS A 208 26.651 7.112 -1.878 1.00 0.00 C ATOM 449 CD LYS A 208 27.860 8.052 -1.783 1.00 0.00 C ATOM 450 CE LYS A 208 29.068 7.312 -1.196 1.00 0.00 C ATOM 451 NZ LYS A 208 30.287 8.154 -1.354 1.00 0.00 N ATOM 0 H LYS A 208 23.814 7.954 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 208 24.891 5.260 -1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.847 7.871 -0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.741 6.374 0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.957 6.153 -2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.906 7.531 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.107 8.438 -2.772 1.00 0.00 H new ATOM 0 HD3 LYS A 208 27.613 8.911 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.898 7.093 -0.142 1.00 0.00 H new ATOM 0 HE3 LYS A 208 29.204 6.356 -1.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 31.108 7.654 -0.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 30.451 8.341 -2.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.154 9.055 -0.852 1.00 0.00 H new ATOM 465 N ASN A 209 23.272 6.225 1.332 1.00 0.00 N ATOM 466 CA ASN A 209 22.778 5.836 2.651 1.00 0.00 C ATOM 467 C ASN A 209 21.306 6.207 2.811 1.00 0.00 C ATOM 468 O ASN A 209 20.754 6.118 3.908 1.00 0.00 O ATOM 469 CB ASN A 209 23.602 6.529 3.738 1.00 0.00 C ATOM 470 CG ASN A 209 23.711 8.020 3.440 1.00 0.00 C ATOM 471 OD1 ASN A 209 24.353 8.758 4.187 1.00 0.00 O ATOM 472 ND2 ASN A 209 23.118 8.510 2.386 1.00 0.00 N ATOM 0 H ASN A 209 22.755 6.987 0.892 1.00 0.00 H new ATOM 0 HA ASN A 209 22.877 4.755 2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.135 6.378 4.711 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.597 6.086 3.789 1.00 0.00 H new ATOM 0 HD21 ASN A 209 23.186 9.507 2.180 1.00 0.00 H new ATOM 0 HD22 ASN A 209 22.587 7.896 1.768 1.00 0.00 H new ATOM 479 N LYS A 210 20.678 6.623 1.714 1.00 0.00 N ATOM 480 CA LYS A 210 19.267 7.009 1.748 1.00 0.00 C ATOM 481 C LYS A 210 19.045 8.126 2.763 1.00 0.00 C ATOM 482 O LYS A 210 18.217 8.005 3.666 1.00 0.00 O ATOM 483 CB LYS A 210 18.395 5.803 2.112 1.00 0.00 C ATOM 484 CG LYS A 210 18.577 4.682 1.077 1.00 0.00 C ATOM 485 CD LYS A 210 17.978 5.099 -0.277 1.00 0.00 C ATOM 486 CE LYS A 210 17.731 3.858 -1.140 1.00 0.00 C ATOM 487 NZ LYS A 210 19.033 3.218 -1.482 1.00 0.00 N ATOM 0 H LYS A 210 21.118 6.702 0.797 1.00 0.00 H new ATOM 0 HA LYS A 210 18.986 7.368 0.758 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.662 5.438 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.348 6.102 2.154 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.637 4.456 0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.094 3.771 1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.043 5.637 -0.121 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.656 5.781 -0.790 1.00 0.00 H new ATOM 0 HE2 LYS A 210 17.097 3.151 -0.605 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.201 4.136 -2.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 18.878 2.471 -2.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 19.680 3.933 -1.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 19.451 2.803 -0.625 1.00 0.00 H new ATOM 501 N THR A 211 19.791 9.220 2.601 1.00 0.00 N ATOM 502 CA THR A 211 19.679 10.373 3.497 1.00 0.00 C ATOM 503 C THR A 211 19.594 11.661 2.687 1.00 0.00 C ATOM 504 O THR A 211 19.866 11.669 1.486 1.00 0.00 O ATOM 505 CB THR A 211 20.899 10.442 4.424 1.00 0.00 C ATOM 506 OG1 THR A 211 22.056 10.732 3.652 1.00 0.00 O ATOM 507 CG2 THR A 211 21.087 9.105 5.144 1.00 0.00 C ATOM 0 H THR A 211 20.480 9.332 1.857 1.00 0.00 H new ATOM 0 HA THR A 211 18.774 10.259 4.094 1.00 0.00 H new ATOM 0 HB THR A 211 20.744 11.225 5.166 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.856 10.621 4.207 1.00 0.00 H new ATOM 0 HG21 THR A 211 21.956 9.164 5.800 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.199 8.883 5.736 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.240 8.314 4.409 1.00 0.00 H new ATOM 515 N THR A 212 19.216 12.751 3.352 1.00 0.00 N ATOM 516 CA THR A 212 19.098 14.053 2.690 1.00 0.00 C ATOM 517 C THR A 212 20.264 14.954 3.110 1.00 0.00 C ATOM 518 O THR A 212 20.610 15.007 4.290 1.00 0.00 O ATOM 519 CB THR A 212 17.779 14.714 3.097 1.00 0.00 C ATOM 520 OG1 THR A 212 17.801 14.984 4.492 1.00 0.00 O ATOM 521 CG2 THR A 212 16.608 13.779 2.778 1.00 0.00 C ATOM 0 H THR A 212 18.986 12.761 4.346 1.00 0.00 H new ATOM 0 HA THR A 212 19.120 13.910 1.610 1.00 0.00 H new ATOM 0 HB THR A 212 17.656 15.644 2.543 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.723 14.935 4.820 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.672 14.255 3.070 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.590 13.570 1.708 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.727 12.846 3.328 1.00 0.00 H new ATOM 529 N SER A 213 20.879 15.659 2.149 1.00 0.00 N ATOM 530 CA SER A 213 22.014 16.542 2.465 1.00 0.00 C ATOM 531 C SER A 213 21.836 17.918 1.802 1.00 0.00 C ATOM 532 O SER A 213 21.763 18.009 0.578 1.00 0.00 O ATOM 533 CB SER A 213 23.309 15.905 1.951 1.00 0.00 C ATOM 534 OG SER A 213 23.391 16.087 0.544 1.00 0.00 O ATOM 0 H SER A 213 20.617 15.638 1.164 1.00 0.00 H new ATOM 0 HA SER A 213 22.060 16.675 3.546 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.171 16.359 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.328 14.843 2.194 1.00 0.00 H new ATOM 0 HG SER A 213 22.576 16.527 0.223 1.00 0.00 H new ATOM 540 N TRP A 214 21.780 18.989 2.607 1.00 0.00 N ATOM 541 CA TRP A 214 21.627 20.338 2.050 1.00 0.00 C ATOM 542 C TRP A 214 22.959 20.829 1.492 1.00 0.00 C ATOM 543 O TRP A 214 23.092 21.987 1.098 1.00 0.00 O ATOM 544 CB TRP A 214 21.119 21.328 3.109 1.00 0.00 C ATOM 545 CG TRP A 214 20.043 20.666 3.931 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.259 19.925 5.053 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.587 20.658 3.716 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.044 19.474 5.533 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.989 19.896 4.752 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.731 21.229 2.743 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.610 19.707 4.822 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.341 21.037 2.817 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.784 20.278 3.853 1.00 0.00 C ATOM 0 H TRP A 214 21.837 18.949 3.625 1.00 0.00 H new ATOM 0 HA TRP A 214 20.890 20.284 1.249 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.941 21.645 3.751 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.726 22.224 2.628 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.223 19.723 5.496 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.940 18.897 6.367 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.149 21.816 1.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.183 19.121 5.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.698 21.478 2.070 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.715 20.134 3.902 1.00 0.00 H new