USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 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= -7.06! C(o=-17!,f=-9.4!) USER MOD Set 1.2: A 209 ASN : amide:sc= -9.81! K(o=-17!,f=-6.2) USER MOD Set 1.3: A 211 THR OG1 : rot 180:sc= -0.499 USER MOD Set 2.1: A 207 HIS : no HD1:sc= -1.63! C(o=-1.6!,f=-3.2!) USER MOD Set 2.2: A 210 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 194 GLN : amide:sc= -1.85 K(o=-0.58,f=-6.4!) USER MOD Set 3.2: A 204 TYR OH : rot -45:sc= 1.26 USER MOD Single : A 197 THR OG1 : rot -100:sc= 1.84 USER MOD Single : A 203 TYR OH : rot -110:sc= -0.187 USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 212 THR OG1 : rot 180:sc= 0 USER MOD Single : A 213 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.599 8.351 -7.170 1.00 0.00 N ATOM 176 CA GLY A 191 24.978 8.441 -5.756 1.00 0.00 C ATOM 177 C GLY A 191 24.816 9.879 -5.275 1.00 0.00 C ATOM 178 O GLY A 191 24.979 10.179 -4.092 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.356 7.775 -5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 191 26.010 8.117 -5.624 1.00 0.00 H new ATOM 182 N TRP A 192 24.487 10.759 -6.217 1.00 0.00 N ATOM 183 CA TRP A 192 24.299 12.169 -5.925 1.00 0.00 C ATOM 184 C TRP A 192 23.489 12.821 -7.038 1.00 0.00 C ATOM 185 O TRP A 192 24.038 13.231 -8.060 1.00 0.00 O ATOM 186 CB TRP A 192 25.654 12.871 -5.804 1.00 0.00 C ATOM 187 CG TRP A 192 26.365 12.400 -4.579 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.385 11.512 -4.560 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.135 12.784 -3.196 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.800 11.334 -3.251 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.056 12.095 -2.373 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.221 13.659 -2.581 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.072 12.269 -0.988 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.234 13.837 -1.189 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.157 13.143 -0.393 1.00 0.00 C ATOM 0 H TRP A 192 24.345 10.513 -7.197 1.00 0.00 H new ATOM 0 HA TRP A 192 23.764 12.262 -4.980 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.259 12.666 -6.687 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.511 13.951 -5.759 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.807 11.022 -5.425 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.562 10.716 -2.970 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.505 14.197 -3.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.786 11.733 -0.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.529 14.513 -0.728 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.161 13.283 0.678 1.00 0.00 H new ATOM 206 N GLU A 193 22.179 12.924 -6.826 1.00 0.00 N ATOM 207 CA GLU A 193 21.280 13.546 -7.818 1.00 0.00 C ATOM 208 C GLU A 193 20.465 14.661 -7.159 1.00 0.00 C ATOM 209 O GLU A 193 19.799 14.439 -6.146 1.00 0.00 O ATOM 210 CB GLU A 193 20.332 12.508 -8.457 1.00 0.00 C ATOM 211 CG GLU A 193 21.089 11.658 -9.484 1.00 0.00 C ATOM 212 CD GLU A 193 20.150 10.621 -10.091 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.992 10.602 -9.707 1.00 0.00 O ATOM 214 OE2 GLU A 193 20.602 9.860 -10.931 1.00 0.00 O ATOM 0 H GLU A 193 21.710 12.590 -5.984 1.00 0.00 H new ATOM 0 HA GLU A 193 21.899 13.966 -8.611 1.00 0.00 H new ATOM 0 HB2 GLU A 193 19.910 11.866 -7.684 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.497 13.016 -8.940 1.00 0.00 H new ATOM 0 HG2 GLU A 193 21.496 12.296 -10.268 1.00 0.00 H new ATOM 0 HG3 GLU A 193 21.934 11.161 -9.007 1.00 0.00 H new ATOM 221 N GLN A 194 20.527 15.860 -7.737 1.00 0.00 N ATOM 222 CA GLN A 194 19.797 17.009 -7.192 1.00 0.00 C ATOM 223 C GLN A 194 18.314 16.907 -7.517 1.00 0.00 C ATOM 224 O GLN A 194 17.934 16.572 -8.639 1.00 0.00 O ATOM 225 CB GLN A 194 20.375 18.305 -7.761 1.00 0.00 C ATOM 226 CG GLN A 194 19.620 19.522 -7.218 1.00 0.00 C ATOM 227 CD GLN A 194 20.290 20.795 -7.722 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.434 20.755 -8.177 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.645 21.929 -7.673 1.00 0.00 N ATOM 0 H GLN A 194 21.070 16.063 -8.576 1.00 0.00 H new ATOM 0 HA GLN A 194 19.909 17.012 -6.108 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.431 18.382 -7.503 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.313 18.289 -8.849 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.579 19.493 -7.541 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.616 19.506 -6.128 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.698 21.961 -7.296 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.088 22.783 -8.012 1.00 0.00 H new ATOM 238 N ALA A 195 17.479 17.186 -6.521 1.00 0.00 N ATOM 239 CA ALA A 195 16.034 17.104 -6.718 1.00 0.00 C ATOM 240 C ALA A 195 15.282 17.853 -5.620 1.00 0.00 C ATOM 241 O ALA A 195 15.837 18.165 -4.568 1.00 0.00 O ATOM 242 CB ALA A 195 15.593 15.633 -6.733 1.00 0.00 C ATOM 0 H ALA A 195 17.770 17.466 -5.584 1.00 0.00 H new ATOM 0 HA ALA A 195 15.796 17.570 -7.674 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.514 15.578 -6.880 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.097 15.110 -7.546 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.854 15.165 -5.784 1.00 0.00 H new ATOM 248 N ILE A 196 14.009 18.140 -5.889 1.00 0.00 N ATOM 249 CA ILE A 196 13.161 18.863 -4.941 1.00 0.00 C ATOM 250 C ILE A 196 12.428 17.879 -4.008 1.00 0.00 C ATOM 251 O ILE A 196 11.933 16.848 -4.458 1.00 0.00 O ATOM 252 CB ILE A 196 12.131 19.743 -5.725 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.751 19.058 -5.867 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.643 20.042 -7.143 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.848 17.744 -6.666 1.00 0.00 C ATOM 0 H ILE A 196 13.541 17.882 -6.758 1.00 0.00 H new ATOM 0 HA ILE A 196 13.788 19.508 -4.326 1.00 0.00 H new ATOM 0 HB ILE A 196 12.019 20.659 -5.145 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.343 18.853 -4.877 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.057 19.736 -6.364 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.913 20.655 -7.672 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.590 20.578 -7.082 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.789 19.106 -7.682 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.859 17.292 -6.745 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.232 17.953 -7.665 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.522 17.056 -6.155 1.00 0.00 H new ATOM 267 N THR A 197 12.334 18.217 -2.715 1.00 0.00 N ATOM 268 CA THR A 197 11.624 17.366 -1.761 1.00 0.00 C ATOM 269 C THR A 197 10.122 17.660 -1.882 1.00 0.00 C ATOM 270 O THR A 197 9.735 18.589 -2.591 1.00 0.00 O ATOM 271 CB THR A 197 12.142 17.680 -0.325 1.00 0.00 C ATOM 272 OG1 THR A 197 13.077 18.745 -0.415 1.00 0.00 O ATOM 273 CG2 THR A 197 12.845 16.470 0.348 1.00 0.00 C ATOM 0 H THR A 197 12.736 19.064 -2.313 1.00 0.00 H new ATOM 0 HA THR A 197 11.798 16.310 -1.967 1.00 0.00 H new ATOM 0 HB THR A 197 11.277 17.936 0.287 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.988 18.384 -0.393 1.00 0.00 H new ATOM 0 HG21 THR A 197 13.182 16.754 1.345 1.00 0.00 H new ATOM 0 HG22 THR A 197 12.144 15.639 0.425 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.703 16.167 -0.253 1.00 0.00 H new ATOM 281 N PRO A 198 9.274 16.922 -1.207 1.00 0.00 N ATOM 282 CA PRO A 198 7.801 17.160 -1.267 1.00 0.00 C ATOM 283 C PRO A 198 7.462 18.611 -0.925 1.00 0.00 C ATOM 284 O PRO A 198 6.496 19.174 -1.441 1.00 0.00 O ATOM 285 CB PRO A 198 7.232 16.189 -0.218 1.00 0.00 C ATOM 286 CG PRO A 198 8.250 15.101 -0.123 1.00 0.00 C ATOM 287 CD PRO A 198 9.601 15.784 -0.325 1.00 0.00 C ATOM 0 HA PRO A 198 7.386 16.993 -2.261 1.00 0.00 H new ATOM 0 HB2 PRO A 198 7.088 16.683 0.743 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.261 15.799 -0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 198 8.203 14.604 0.846 1.00 0.00 H new ATOM 0 HG3 PRO A 198 8.079 14.337 -0.882 1.00 0.00 H new ATOM 0 HD2 PRO A 198 10.029 16.117 0.620 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.327 15.113 -0.785 1.00 0.00 H new ATOM 295 N GLU A 199 8.276 19.211 -0.063 1.00 0.00 N ATOM 296 CA GLU A 199 8.063 20.605 0.331 1.00 0.00 C ATOM 297 C GLU A 199 8.321 21.539 -0.854 1.00 0.00 C ATOM 298 O GLU A 199 7.877 22.687 -0.859 1.00 0.00 O ATOM 299 CB GLU A 199 8.985 20.965 1.502 1.00 0.00 C ATOM 300 CG GLU A 199 8.631 22.361 2.022 1.00 0.00 C ATOM 301 CD GLU A 199 9.466 22.683 3.257 1.00 0.00 C ATOM 302 OE1 GLU A 199 10.403 21.947 3.523 1.00 0.00 O ATOM 303 OE2 GLU A 199 9.159 23.661 3.917 1.00 0.00 O ATOM 0 H GLU A 199 9.081 18.763 0.374 1.00 0.00 H new ATOM 0 HA GLU A 199 7.027 20.726 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.880 20.231 2.301 1.00 0.00 H new ATOM 0 HB3 GLU A 199 10.026 20.939 1.180 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.813 23.104 1.246 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.570 22.409 2.267 1.00 0.00 H new ATOM 310 N GLY A 200 9.040 21.035 -1.861 1.00 0.00 N ATOM 311 CA GLY A 200 9.349 21.833 -3.054 1.00 0.00 C ATOM 312 C GLY A 200 10.694 22.555 -2.899 1.00 0.00 C ATOM 313 O GLY A 200 11.103 23.300 -3.788 1.00 0.00 O ATOM 0 H GLY A 200 9.417 20.087 -1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.378 21.186 -3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.557 22.563 -3.223 1.00 0.00 H new ATOM 317 N GLU A 201 11.379 22.336 -1.769 1.00 0.00 N ATOM 318 CA GLU A 201 12.670 22.984 -1.530 1.00 0.00 C ATOM 319 C GLU A 201 13.787 22.195 -2.211 1.00 0.00 C ATOM 320 O GLU A 201 13.945 20.999 -1.971 1.00 0.00 O ATOM 321 CB GLU A 201 12.913 23.051 -0.015 1.00 0.00 C ATOM 322 CG GLU A 201 14.240 23.752 0.308 1.00 0.00 C ATOM 323 CD GLU A 201 14.154 25.236 -0.034 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.072 25.688 -0.375 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.172 25.903 0.059 1.00 0.00 O ATOM 0 H GLU A 201 11.064 21.723 -1.017 1.00 0.00 H new ATOM 0 HA GLU A 201 12.662 23.992 -1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.092 23.585 0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.922 22.043 0.399 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.476 23.629 1.365 1.00 0.00 H new ATOM 0 HG3 GLU A 201 15.050 23.289 -0.255 1.00 0.00 H new ATOM 332 N ILE A 202 14.556 22.865 -3.069 1.00 0.00 N ATOM 333 CA ILE A 202 15.642 22.191 -3.773 1.00 0.00 C ATOM 334 C ILE A 202 16.741 21.819 -2.786 1.00 0.00 C ATOM 335 O ILE A 202 17.156 22.617 -1.946 1.00 0.00 O ATOM 336 CB ILE A 202 16.147 23.073 -4.960 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.343 22.218 -6.245 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.477 23.763 -4.613 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.256 23.108 -7.483 1.00 0.00 C ATOM 0 H ILE A 202 14.449 23.855 -3.289 1.00 0.00 H new ATOM 0 HA ILE A 202 15.285 21.261 -4.214 1.00 0.00 H new ATOM 0 HB ILE A 202 15.386 23.832 -5.142 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.311 21.717 -6.214 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.582 21.439 -6.293 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.803 24.370 -5.458 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.339 24.401 -3.740 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.232 23.008 -4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.394 22.501 -8.378 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.278 23.588 -7.518 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.033 23.871 -7.438 1.00 0.00 H new ATOM 351 N TYR A 203 17.172 20.570 -2.896 1.00 0.00 N ATOM 352 CA TYR A 203 18.193 20.024 -2.017 1.00 0.00 C ATOM 353 C TYR A 203 18.873 18.848 -2.731 1.00 0.00 C ATOM 354 O TYR A 203 18.418 18.431 -3.797 1.00 0.00 O ATOM 355 CB TYR A 203 17.554 19.622 -0.664 1.00 0.00 C ATOM 356 CG TYR A 203 16.858 18.276 -0.753 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.650 18.135 -1.457 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.429 17.168 -0.128 1.00 0.00 C ATOM 359 CE1 TYR A 203 15.027 16.888 -1.536 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.804 15.923 -0.197 1.00 0.00 C ATOM 361 CZ TYR A 203 15.601 15.778 -0.903 1.00 0.00 C ATOM 362 OH TYR A 203 14.987 14.544 -0.977 1.00 0.00 O ATOM 0 H TYR A 203 16.825 19.911 -3.593 1.00 0.00 H new ATOM 0 HA TYR A 203 18.959 20.766 -1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.325 19.584 0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.837 20.384 -0.359 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.203 18.993 -1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.359 17.274 0.411 1.00 0.00 H new ATOM 0 HE1 TYR A 203 14.103 16.779 -2.085 1.00 0.00 H new ATOM 0 HE2 TYR A 203 17.247 15.069 0.294 1.00 0.00 H new ATOM 0 HH TYR A 203 14.626 14.305 -0.098 1.00 0.00 H new ATOM 372 N TYR A 204 19.988 18.350 -2.189 1.00 0.00 N ATOM 373 CA TYR A 204 20.740 17.264 -2.840 1.00 0.00 C ATOM 374 C TYR A 204 20.449 15.911 -2.161 1.00 0.00 C ATOM 375 O TYR A 204 20.223 15.858 -0.952 1.00 0.00 O ATOM 376 CB TYR A 204 22.245 17.621 -2.762 1.00 0.00 C ATOM 377 CG TYR A 204 22.658 18.494 -3.942 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.908 19.634 -4.295 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.812 18.170 -4.672 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.313 20.433 -5.367 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.210 18.973 -5.746 1.00 0.00 C ATOM 382 CZ TYR A 204 23.463 20.104 -6.092 1.00 0.00 C ATOM 383 OH TYR A 204 23.860 20.896 -7.151 1.00 0.00 O ATOM 0 H TYR A 204 20.390 18.675 -1.310 1.00 0.00 H new ATOM 0 HA TYR A 204 20.436 17.163 -3.882 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.451 18.144 -1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.840 16.708 -2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.020 19.890 -3.736 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.393 17.300 -4.404 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.737 21.306 -5.636 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.096 18.719 -6.309 1.00 0.00 H new ATOM 0 HH TYR A 204 23.083 21.111 -7.708 1.00 0.00 H new ATOM 393 N ILE A 205 20.428 14.821 -2.955 1.00 0.00 N ATOM 394 CA ILE A 205 20.129 13.479 -2.426 1.00 0.00 C ATOM 395 C ILE A 205 21.366 12.590 -2.431 1.00 0.00 C ATOM 396 O ILE A 205 22.059 12.479 -3.439 1.00 0.00 O ATOM 397 CB ILE A 205 19.072 12.776 -3.304 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.811 13.646 -3.434 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.692 11.445 -2.651 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.897 13.093 -4.534 1.00 0.00 C ATOM 0 H ILE A 205 20.613 14.845 -3.958 1.00 0.00 H new ATOM 0 HA ILE A 205 19.768 13.619 -1.407 1.00 0.00 H new ATOM 0 HB ILE A 205 19.490 12.611 -4.297 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.277 13.669 -2.484 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.092 14.673 -3.667 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.945 10.939 -3.263 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.578 10.816 -2.566 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.282 11.631 -1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 205 16.008 13.718 -4.616 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.430 13.094 -5.485 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.603 12.074 -4.284 1.00 0.00 H new ATOM 412 N ASN A 206 21.598 11.918 -1.304 1.00 0.00 N ATOM 413 CA ASN A 206 22.721 10.981 -1.179 1.00 0.00 C ATOM 414 C ASN A 206 22.170 9.558 -1.206 1.00 0.00 C ATOM 415 O ASN A 206 21.648 9.073 -0.204 1.00 0.00 O ATOM 416 CB ASN A 206 23.488 11.206 0.135 1.00 0.00 C ATOM 417 CG ASN A 206 24.780 10.398 0.127 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.406 10.234 -0.921 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.220 9.884 1.241 1.00 0.00 N ATOM 0 H ASN A 206 21.026 12.003 -0.464 1.00 0.00 H new ATOM 0 HA ASN A 206 23.412 11.144 -2.006 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.712 12.266 0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.869 10.910 0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.085 9.344 1.247 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.699 10.022 2.107 1.00 0.00 H new ATOM 426 N HIS A 207 22.268 8.895 -2.361 1.00 0.00 N ATOM 427 CA HIS A 207 21.751 7.532 -2.493 1.00 0.00 C ATOM 428 C HIS A 207 22.792 6.522 -2.030 1.00 0.00 C ATOM 429 O HIS A 207 22.650 5.319 -2.250 1.00 0.00 O ATOM 430 CB HIS A 207 21.355 7.260 -3.949 1.00 0.00 C ATOM 431 CG HIS A 207 20.057 7.958 -4.259 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.826 7.410 -3.934 1.00 0.00 N ATOM 433 CD2 HIS A 207 19.784 9.167 -4.851 1.00 0.00 C ATOM 434 CE1 HIS A 207 17.878 8.281 -4.325 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.408 9.369 -4.890 1.00 0.00 N ATOM 0 H HIS A 207 22.694 9.274 -3.207 1.00 0.00 H new ATOM 0 HA HIS A 207 20.868 7.429 -1.863 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.138 7.611 -4.621 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.251 6.188 -4.114 1.00 0.00 H new ATOM 0 HD2 HIS A 207 20.525 9.856 -5.229 1.00 0.00 H new ATOM 0 HE1 HIS A 207 16.818 8.120 -4.198 1.00 0.00 H new ATOM 0 HE2 HIS A 207 17.911 10.175 -5.269 1.00 0.00 H new ATOM 443 N LYS A 208 23.831 7.022 -1.371 1.00 0.00 N ATOM 444 CA LYS A 208 24.889 6.156 -0.856 1.00 0.00 C ATOM 445 C LYS A 208 24.471 5.572 0.490 1.00 0.00 C ATOM 446 O LYS A 208 25.057 4.601 0.969 1.00 0.00 O ATOM 447 CB LYS A 208 26.192 6.947 -0.695 1.00 0.00 C ATOM 448 CG LYS A 208 26.826 7.192 -2.070 1.00 0.00 C ATOM 449 CD LYS A 208 28.065 8.088 -1.924 1.00 0.00 C ATOM 450 CE LYS A 208 29.252 7.273 -1.400 1.00 0.00 C ATOM 451 NZ LYS A 208 30.489 8.101 -1.471 1.00 0.00 N ATOM 0 H LYS A 208 23.965 8.015 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 208 25.054 5.345 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.992 7.898 -0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.885 6.398 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.105 6.242 -2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.102 7.663 -2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.317 8.532 -2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 208 27.850 8.910 -1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 208 29.068 6.961 -0.372 1.00 0.00 H new ATOM 0 HE3 LYS A 208 29.374 6.365 -1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 31.296 7.550 -1.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 30.666 8.377 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.369 8.954 -0.889 1.00 0.00 H new ATOM 465 N ASN A 209 23.452 6.176 1.098 1.00 0.00 N ATOM 466 CA ASN A 209 22.958 5.716 2.393 1.00 0.00 C ATOM 467 C ASN A 209 21.489 6.086 2.583 1.00 0.00 C ATOM 468 O ASN A 209 20.952 5.957 3.681 1.00 0.00 O ATOM 469 CB ASN A 209 23.786 6.351 3.514 1.00 0.00 C ATOM 470 CG ASN A 209 23.898 7.856 3.289 1.00 0.00 C ATOM 471 OD1 ASN A 209 24.715 8.520 3.926 1.00 0.00 O ATOM 472 ND2 ASN A 209 23.111 8.435 2.423 1.00 0.00 N ATOM 0 H ASN A 209 22.955 6.981 0.717 1.00 0.00 H new ATOM 0 HA ASN A 209 23.051 4.631 2.427 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.320 6.153 4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.780 5.904 3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 209 23.172 9.442 2.272 1.00 0.00 H new ATOM 0 HD22 ASN A 209 22.435 7.880 1.897 1.00 0.00 H new ATOM 479 N LYS A 210 20.851 6.553 1.514 1.00 0.00 N ATOM 480 CA LYS A 210 19.444 6.945 1.587 1.00 0.00 C ATOM 481 C LYS A 210 19.254 8.015 2.654 1.00 0.00 C ATOM 482 O LYS A 210 18.458 7.850 3.578 1.00 0.00 O ATOM 483 CB LYS A 210 18.568 5.732 1.928 1.00 0.00 C ATOM 484 CG LYS A 210 18.767 4.599 0.907 1.00 0.00 C ATOM 485 CD LYS A 210 18.113 4.948 -0.438 1.00 0.00 C ATOM 486 CE LYS A 210 18.288 3.773 -1.402 1.00 0.00 C ATOM 487 NZ LYS A 210 17.674 4.114 -2.717 1.00 0.00 N ATOM 0 H LYS A 210 21.279 6.669 0.595 1.00 0.00 H new ATOM 0 HA LYS A 210 19.147 7.341 0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.813 5.372 2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.520 6.030 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.832 4.419 0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.338 3.675 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.054 5.163 -0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.568 5.847 -0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.347 3.548 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.820 2.879 -0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 17.793 3.316 -3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 16.661 4.308 -2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.140 4.957 -3.110 1.00 0.00 H new ATOM 501 N THR A 211 19.989 9.119 2.518 1.00 0.00 N ATOM 502 CA THR A 211 19.896 10.227 3.470 1.00 0.00 C ATOM 503 C THR A 211 19.736 11.543 2.719 1.00 0.00 C ATOM 504 O THR A 211 20.055 11.632 1.532 1.00 0.00 O ATOM 505 CB THR A 211 21.154 10.287 4.342 1.00 0.00 C ATOM 506 OG1 THR A 211 22.272 10.604 3.526 1.00 0.00 O ATOM 507 CG2 THR A 211 21.377 8.934 5.026 1.00 0.00 C ATOM 0 H THR A 211 20.654 9.270 1.760 1.00 0.00 H new ATOM 0 HA THR A 211 19.028 10.065 4.109 1.00 0.00 H new ATOM 0 HB THR A 211 21.032 11.054 5.107 1.00 0.00 H new ATOM 0 HG1 THR A 211 23.080 10.645 4.079 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.273 8.982 5.645 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.516 8.696 5.651 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.500 8.160 4.269 1.00 0.00 H new ATOM 515 N THR A 212 19.235 12.560 3.414 1.00 0.00 N ATOM 516 CA THR A 212 19.026 13.876 2.803 1.00 0.00 C ATOM 517 C THR A 212 20.064 14.868 3.334 1.00 0.00 C ATOM 518 O THR A 212 20.361 14.869 4.530 1.00 0.00 O ATOM 519 CB THR A 212 17.627 14.388 3.161 1.00 0.00 C ATOM 520 OG1 THR A 212 17.559 14.609 4.564 1.00 0.00 O ATOM 521 CG2 THR A 212 16.573 13.358 2.753 1.00 0.00 C ATOM 0 H THR A 212 18.966 12.503 4.396 1.00 0.00 H new ATOM 0 HA THR A 212 19.126 13.784 1.721 1.00 0.00 H new ATOM 0 HB THR A 212 17.435 15.320 2.629 1.00 0.00 H new ATOM 0 HG1 THR A 212 16.667 14.939 4.800 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.582 13.730 3.011 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.628 13.187 1.678 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.757 12.421 3.279 1.00 0.00 H new ATOM 529 N SER A 213 20.619 15.721 2.464 1.00 0.00 N ATOM 530 CA SER A 213 21.618 16.705 2.926 1.00 0.00 C ATOM 531 C SER A 213 21.516 18.005 2.119 1.00 0.00 C ATOM 532 O SER A 213 21.164 17.985 0.939 1.00 0.00 O ATOM 533 CB SER A 213 23.036 16.127 2.818 1.00 0.00 C ATOM 534 OG SER A 213 23.979 17.135 3.162 1.00 0.00 O ATOM 0 H SER A 213 20.406 15.755 1.467 1.00 0.00 H new ATOM 0 HA SER A 213 21.410 16.930 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.144 15.269 3.482 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.220 15.770 1.805 1.00 0.00 H new ATOM 0 HG SER A 213 24.886 16.770 3.096 1.00 0.00 H new ATOM 540 N TRP A 214 21.824 19.143 2.760 1.00 0.00 N ATOM 541 CA TRP A 214 21.753 20.446 2.076 1.00 0.00 C ATOM 542 C TRP A 214 23.119 20.833 1.516 1.00 0.00 C ATOM 543 O TRP A 214 23.257 21.867 0.863 1.00 0.00 O ATOM 544 CB TRP A 214 21.262 21.547 3.031 1.00 0.00 C ATOM 545 CG TRP A 214 20.174 21.000 3.919 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.373 20.395 5.122 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.724 20.986 3.695 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.148 20.030 5.647 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.104 20.369 4.812 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.888 21.447 2.651 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.717 20.216 4.885 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.496 21.290 2.729 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.912 20.678 3.842 1.00 0.00 C ATOM 0 H TRP A 214 22.120 19.190 3.735 1.00 0.00 H new ATOM 0 HA TRP A 214 21.041 20.349 1.256 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.091 21.912 3.638 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.886 22.396 2.460 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.332 20.228 5.590 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.030 19.564 6.547 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.325 21.924 1.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.269 19.742 5.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.871 21.645 1.923 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.839 20.563 3.895 1.00 0.00 H new