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= -10.7! C(o=-11!,f=-16!) USER MOD Set 1.2: A 213 SER OG : rot -116:sc= 0.0159 USER MOD Set 2.1: A 197 THR OG1 : rot 180:sc= -1.53 USER MOD Set 2.2: A 203 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 194 GLN : amide:sc=-0.00786 K(o=-0.0079,f=-1.6!) USER MOD Set 3.2: A 204 TYR OH : rot 180:sc= 0 USER MOD Single : A 207 HIS : no HE2:sc= -1.77 K(o=-1.8,f=-3.9!) USER MOD Single : A 208 LYS NZ :NH3+ -146:sc= -2.38! (180deg=-3.23!) USER MOD Single : A 209 ASN : amide:sc= -6.99! C(o=-7!,f=-8!) USER MOD Single : A 210 LYS NZ :NH3+ 154:sc= -0.0857 (180deg=-0.519) USER MOD Single : A 211 THR OG1 : rot 180:sc= -0.354 USER MOD Single : A 212 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.306 8.468 -7.159 1.00 0.00 N ATOM 176 CA GLY A 191 24.942 8.507 -5.736 1.00 0.00 C ATOM 177 C GLY A 191 24.745 9.948 -5.276 1.00 0.00 C ATOM 178 O GLY A 191 24.819 10.247 -4.083 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.027 7.938 -5.573 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.723 8.032 -5.141 1.00 0.00 H new ATOM 182 N TRP A 192 24.494 10.835 -6.236 1.00 0.00 N ATOM 183 CA TRP A 192 24.294 12.247 -5.940 1.00 0.00 C ATOM 184 C TRP A 192 23.431 12.886 -7.020 1.00 0.00 C ATOM 185 O TRP A 192 23.938 13.445 -7.992 1.00 0.00 O ATOM 186 CB TRP A 192 25.647 12.962 -5.867 1.00 0.00 C ATOM 187 CG TRP A 192 26.423 12.425 -4.711 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.367 11.457 -4.782 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.341 12.814 -3.314 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.858 11.220 -3.508 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.257 12.035 -2.571 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.559 13.756 -2.629 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.394 12.193 -1.190 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.693 13.917 -1.242 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.608 13.137 -0.523 1.00 0.00 C ATOM 0 H TRP A 192 24.425 10.598 -7.226 1.00 0.00 H new ATOM 0 HA TRP A 192 23.789 12.340 -4.978 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.201 12.813 -6.794 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.499 14.036 -5.754 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.685 10.953 -5.683 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.575 10.528 -3.290 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.849 14.361 -3.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 28.102 11.590 -0.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 25.087 14.647 -0.725 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.706 13.265 0.545 1.00 0.00 H new ATOM 206 N GLU A 193 22.117 12.802 -6.835 1.00 0.00 N ATOM 207 CA GLU A 193 21.163 13.383 -7.795 1.00 0.00 C ATOM 208 C GLU A 193 20.418 14.545 -7.147 1.00 0.00 C ATOM 209 O GLU A 193 19.861 14.399 -6.063 1.00 0.00 O ATOM 210 CB GLU A 193 20.143 12.332 -8.265 1.00 0.00 C ATOM 211 CG GLU A 193 20.855 11.185 -8.986 1.00 0.00 C ATOM 212 CD GLU A 193 21.444 10.206 -7.974 1.00 0.00 C ATOM 213 OE1 GLU A 193 21.361 10.484 -6.789 1.00 0.00 O ATOM 214 OE2 GLU A 193 21.966 9.189 -8.401 1.00 0.00 O ATOM 0 H GLU A 193 21.683 12.341 -6.035 1.00 0.00 H new ATOM 0 HA GLU A 193 21.727 13.736 -8.658 1.00 0.00 H new ATOM 0 HB2 GLU A 193 19.589 11.945 -7.410 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.416 12.794 -8.932 1.00 0.00 H new ATOM 0 HG2 GLU A 193 20.153 10.665 -9.638 1.00 0.00 H new ATOM 0 HG3 GLU A 193 21.647 11.582 -9.621 1.00 0.00 H new ATOM 221 N GLN A 194 20.414 15.702 -7.808 1.00 0.00 N ATOM 222 CA GLN A 194 19.726 16.879 -7.263 1.00 0.00 C ATOM 223 C GLN A 194 18.231 16.819 -7.561 1.00 0.00 C ATOM 224 O GLN A 194 17.821 16.412 -8.648 1.00 0.00 O ATOM 225 CB GLN A 194 20.342 18.179 -7.833 1.00 0.00 C ATOM 226 CG GLN A 194 19.685 18.590 -9.165 1.00 0.00 C ATOM 227 CD GLN A 194 20.474 19.733 -9.797 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.470 20.186 -9.234 1.00 0.00 O ATOM 229 NE2 GLN A 194 20.083 20.228 -10.938 1.00 0.00 N ATOM 0 H GLN A 194 20.871 15.852 -8.708 1.00 0.00 H new ATOM 0 HA GLN A 194 19.857 16.880 -6.181 1.00 0.00 H new ATOM 0 HB2 GLN A 194 20.226 18.984 -7.107 1.00 0.00 H new ATOM 0 HB3 GLN A 194 21.412 18.038 -7.984 1.00 0.00 H new ATOM 0 HG2 GLN A 194 19.654 17.738 -9.844 1.00 0.00 H new ATOM 0 HG3 GLN A 194 18.654 18.899 -8.993 1.00 0.00 H new ATOM 0 HE21 GLN A 194 19.257 19.850 -11.402 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.603 20.993 -11.367 1.00 0.00 H new ATOM 238 N ALA A 195 17.416 17.237 -6.597 1.00 0.00 N ATOM 239 CA ALA A 195 15.971 17.229 -6.802 1.00 0.00 C ATOM 240 C ALA A 195 15.249 18.024 -5.720 1.00 0.00 C ATOM 241 O ALA A 195 15.794 18.279 -4.646 1.00 0.00 O ATOM 242 CB ALA A 195 15.439 15.791 -6.833 1.00 0.00 C ATOM 0 H ALA A 195 17.722 17.578 -5.686 1.00 0.00 H new ATOM 0 HA ALA A 195 15.775 17.705 -7.763 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.360 15.805 -6.987 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.914 15.245 -7.648 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.664 15.299 -5.887 1.00 0.00 H new ATOM 248 N ILE A 196 14.012 18.409 -6.022 1.00 0.00 N ATOM 249 CA ILE A 196 13.191 19.175 -5.087 1.00 0.00 C ATOM 250 C ILE A 196 12.322 18.224 -4.242 1.00 0.00 C ATOM 251 O ILE A 196 11.736 17.284 -4.776 1.00 0.00 O ATOM 252 CB ILE A 196 12.302 20.190 -5.876 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.879 19.656 -6.144 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.936 20.520 -7.235 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.896 18.379 -7.007 1.00 0.00 C ATOM 0 H ILE A 196 13.554 18.202 -6.910 1.00 0.00 H new ATOM 0 HA ILE A 196 13.839 19.733 -4.411 1.00 0.00 H new ATOM 0 HB ILE A 196 12.234 21.077 -5.246 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.386 19.446 -5.195 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.291 20.425 -6.645 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.303 21.228 -7.770 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.921 20.960 -7.080 1.00 0.00 H new ATOM 0 HG23 ILE A 196 13.035 19.607 -7.822 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.874 18.037 -7.171 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.365 18.595 -7.967 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.461 17.601 -6.494 1.00 0.00 H new ATOM 267 N THR A 197 12.218 18.477 -2.932 1.00 0.00 N ATOM 268 CA THR A 197 11.393 17.635 -2.074 1.00 0.00 C ATOM 269 C THR A 197 9.915 17.981 -2.320 1.00 0.00 C ATOM 270 O THR A 197 9.627 18.951 -3.019 1.00 0.00 O ATOM 271 CB THR A 197 11.826 17.847 -0.605 1.00 0.00 C ATOM 272 OG1 THR A 197 11.695 16.628 0.109 1.00 0.00 O ATOM 273 CG2 THR A 197 10.995 18.943 0.084 1.00 0.00 C ATOM 0 H THR A 197 12.688 19.246 -2.454 1.00 0.00 H new ATOM 0 HA THR A 197 11.523 16.577 -2.301 1.00 0.00 H new ATOM 0 HB THR A 197 12.867 18.171 -0.606 1.00 0.00 H new ATOM 0 HG1 THR A 197 11.971 16.763 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 197 11.331 19.061 1.114 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.122 19.885 -0.449 1.00 0.00 H new ATOM 0 HG23 THR A 197 9.942 18.661 0.076 1.00 0.00 H new ATOM 281 N PRO A 198 8.974 17.227 -1.796 1.00 0.00 N ATOM 282 CA PRO A 198 7.526 17.515 -2.026 1.00 0.00 C ATOM 283 C PRO A 198 7.174 18.966 -1.706 1.00 0.00 C ATOM 284 O PRO A 198 6.355 19.578 -2.391 1.00 0.00 O ATOM 285 CB PRO A 198 6.805 16.534 -1.091 1.00 0.00 C ATOM 286 CG PRO A 198 7.764 15.402 -0.927 1.00 0.00 C ATOM 287 CD PRO A 198 9.156 16.035 -0.941 1.00 0.00 C ATOM 0 HA PRO A 198 7.238 17.388 -3.069 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.571 16.998 -0.133 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.862 16.196 -1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.585 14.869 0.007 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.655 14.677 -1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.486 16.305 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.904 15.356 -1.350 1.00 0.00 H new ATOM 295 N GLU A 199 7.811 19.516 -0.679 1.00 0.00 N ATOM 296 CA GLU A 199 7.564 20.910 -0.303 1.00 0.00 C ATOM 297 C GLU A 199 8.069 21.846 -1.401 1.00 0.00 C ATOM 298 O GLU A 199 7.693 23.017 -1.455 1.00 0.00 O ATOM 299 CB GLU A 199 8.270 21.222 1.023 1.00 0.00 C ATOM 300 CG GLU A 199 7.964 22.658 1.456 1.00 0.00 C ATOM 301 CD GLU A 199 8.568 22.917 2.832 1.00 0.00 C ATOM 302 OE1 GLU A 199 8.966 21.956 3.471 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.630 24.070 3.224 1.00 0.00 O ATOM 0 H GLU A 199 8.493 19.030 -0.097 1.00 0.00 H new ATOM 0 HA GLU A 199 6.492 21.062 -0.179 1.00 0.00 H new ATOM 0 HB2 GLU A 199 7.941 20.524 1.792 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.346 21.089 0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.372 23.362 0.730 1.00 0.00 H new ATOM 0 HG3 GLU A 199 6.886 22.818 1.485 1.00 0.00 H new ATOM 310 N GLY A 200 8.927 21.321 -2.280 1.00 0.00 N ATOM 311 CA GLY A 200 9.483 22.123 -3.376 1.00 0.00 C ATOM 312 C GLY A 200 10.849 22.696 -2.987 1.00 0.00 C ATOM 313 O GLY A 200 11.458 23.436 -3.759 1.00 0.00 O ATOM 0 H GLY A 200 9.250 20.354 -2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.582 21.507 -4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.799 22.935 -3.623 1.00 0.00 H new ATOM 317 N GLU A 201 11.334 22.356 -1.784 1.00 0.00 N ATOM 318 CA GLU A 201 12.629 22.857 -1.327 1.00 0.00 C ATOM 319 C GLU A 201 13.767 22.120 -2.035 1.00 0.00 C ATOM 320 O GLU A 201 13.855 20.893 -1.975 1.00 0.00 O ATOM 321 CB GLU A 201 12.731 22.660 0.194 1.00 0.00 C ATOM 322 CG GLU A 201 14.010 23.304 0.739 1.00 0.00 C ATOM 323 CD GLU A 201 14.038 23.180 2.260 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.213 22.455 2.789 1.00 0.00 O ATOM 325 OE2 GLU A 201 14.886 23.809 2.872 1.00 0.00 O ATOM 0 H GLU A 201 10.855 21.746 -1.122 1.00 0.00 H new ATOM 0 HA GLU A 201 12.713 23.917 -1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 201 11.861 23.099 0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.725 21.596 0.429 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.886 22.818 0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.053 24.354 0.449 1.00 0.00 H new ATOM 332 N ILE A 202 14.635 22.876 -2.710 1.00 0.00 N ATOM 333 CA ILE A 202 15.758 22.275 -3.426 1.00 0.00 C ATOM 334 C ILE A 202 16.735 21.680 -2.423 1.00 0.00 C ATOM 335 O ILE A 202 17.063 22.288 -1.404 1.00 0.00 O ATOM 336 CB ILE A 202 16.423 23.345 -4.369 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.332 22.928 -5.884 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.900 23.573 -3.990 1.00 0.00 C ATOM 339 CD1 ILE A 202 15.265 23.759 -6.614 1.00 0.00 C ATOM 0 H ILE A 202 14.582 23.893 -2.775 1.00 0.00 H new ATOM 0 HA ILE A 202 15.414 21.462 -4.065 1.00 0.00 H new ATOM 0 HB ILE A 202 15.867 24.273 -4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.301 23.069 -6.364 1.00 0.00 H new ATOM 0 HG13 ILE A 202 16.090 21.868 -5.960 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.336 24.317 -4.657 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.961 23.928 -2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.449 22.636 -4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 202 15.219 23.454 -7.660 1.00 0.00 H new ATOM 0 HD12 ILE A 202 14.294 23.597 -6.146 1.00 0.00 H new ATOM 0 HD13 ILE A 202 15.524 24.816 -6.555 1.00 0.00 H new ATOM 351 N TYR A 203 17.176 20.468 -2.731 1.00 0.00 N ATOM 352 CA TYR A 203 18.102 19.758 -1.864 1.00 0.00 C ATOM 353 C TYR A 203 18.786 18.629 -2.646 1.00 0.00 C ATOM 354 O TYR A 203 18.355 18.286 -3.746 1.00 0.00 O ATOM 355 CB TYR A 203 17.365 19.259 -0.596 1.00 0.00 C ATOM 356 CG TYR A 203 16.564 17.985 -0.838 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.436 17.988 -1.680 1.00 0.00 C ATOM 358 CD2 TYR A 203 16.935 16.802 -0.187 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.697 16.816 -1.867 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.193 15.632 -0.374 1.00 0.00 C ATOM 361 CZ TYR A 203 15.073 15.638 -1.213 1.00 0.00 C ATOM 362 OH TYR A 203 14.341 14.481 -1.391 1.00 0.00 O ATOM 0 H TYR A 203 16.908 19.958 -3.573 1.00 0.00 H new ATOM 0 HA TYR A 203 18.890 20.431 -1.524 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.094 19.079 0.194 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.695 20.041 -0.240 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.141 18.897 -2.182 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.798 16.793 0.462 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.835 16.820 -2.517 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.485 14.722 0.130 1.00 0.00 H new ATOM 0 HH TYR A 203 14.740 13.757 -0.865 1.00 0.00 H new ATOM 372 N TYR A 204 19.881 18.091 -2.102 1.00 0.00 N ATOM 373 CA TYR A 204 20.652 17.041 -2.785 1.00 0.00 C ATOM 374 C TYR A 204 20.399 15.665 -2.137 1.00 0.00 C ATOM 375 O TYR A 204 20.207 15.577 -0.924 1.00 0.00 O ATOM 376 CB TYR A 204 22.147 17.418 -2.683 1.00 0.00 C ATOM 377 CG TYR A 204 22.563 18.366 -3.804 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.836 19.544 -4.075 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.710 18.073 -4.558 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.262 20.407 -5.097 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.132 18.941 -5.569 1.00 0.00 C ATOM 382 CZ TYR A 204 23.410 20.106 -5.839 1.00 0.00 C ATOM 383 OH TYR A 204 23.832 20.961 -6.838 1.00 0.00 O ATOM 0 H TYR A 204 20.255 18.362 -1.193 1.00 0.00 H new ATOM 0 HA TYR A 204 20.345 16.969 -3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.340 17.887 -1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.755 16.514 -2.725 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.954 19.781 -3.498 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.270 17.172 -4.356 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.702 21.306 -5.311 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.018 18.711 -6.142 1.00 0.00 H new ATOM 0 HH TYR A 204 24.645 20.604 -7.253 1.00 0.00 H new ATOM 393 N ILE A 205 20.373 14.590 -2.953 1.00 0.00 N ATOM 394 CA ILE A 205 20.110 13.237 -2.435 1.00 0.00 C ATOM 395 C ILE A 205 21.354 12.351 -2.488 1.00 0.00 C ATOM 396 O ILE A 205 21.939 12.141 -3.551 1.00 0.00 O ATOM 397 CB ILE A 205 19.022 12.564 -3.292 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.917 13.583 -3.638 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.417 11.383 -2.520 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.672 12.868 -4.198 1.00 0.00 C ATOM 0 H ILE A 205 20.529 14.634 -3.960 1.00 0.00 H new ATOM 0 HA ILE A 205 19.795 13.345 -1.397 1.00 0.00 H new ATOM 0 HB ILE A 205 19.469 12.200 -4.217 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.647 14.150 -2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.292 14.298 -4.370 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.647 10.907 -3.127 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.199 10.658 -2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.975 11.744 -1.591 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.905 13.605 -4.435 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.942 12.321 -5.102 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.287 12.171 -3.454 1.00 0.00 H new ATOM 412 N ASN A 206 21.719 11.793 -1.333 1.00 0.00 N ATOM 413 CA ASN A 206 22.857 10.878 -1.246 1.00 0.00 C ATOM 414 C ASN A 206 22.327 9.444 -1.252 1.00 0.00 C ATOM 415 O ASN A 206 21.971 8.905 -0.202 1.00 0.00 O ATOM 416 CB ASN A 206 23.652 11.119 0.050 1.00 0.00 C ATOM 417 CG ASN A 206 23.736 12.608 0.370 1.00 0.00 C ATOM 418 OD1 ASN A 206 23.124 13.432 -0.309 1.00 0.00 O ATOM 419 ND2 ASN A 206 24.462 13.000 1.381 1.00 0.00 N ATOM 0 H ASN A 206 21.244 11.959 -0.446 1.00 0.00 H new ATOM 0 HA ASN A 206 23.520 11.048 -2.094 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.176 10.592 0.877 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.656 10.708 -0.053 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.523 13.992 1.611 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.968 12.314 1.942 1.00 0.00 H new ATOM 426 N HIS A 207 22.252 8.830 -2.429 1.00 0.00 N ATOM 427 CA HIS A 207 21.736 7.468 -2.522 1.00 0.00 C ATOM 428 C HIS A 207 22.776 6.468 -2.035 1.00 0.00 C ATOM 429 O HIS A 207 22.663 5.268 -2.287 1.00 0.00 O ATOM 430 CB HIS A 207 21.348 7.144 -3.968 1.00 0.00 C ATOM 431 CG HIS A 207 20.479 5.917 -3.998 1.00 0.00 C ATOM 432 ND1 HIS A 207 20.997 4.649 -4.206 1.00 0.00 N ATOM 433 CD2 HIS A 207 19.122 5.748 -3.846 1.00 0.00 C ATOM 434 CE1 HIS A 207 19.969 3.779 -4.174 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.804 4.397 -3.958 1.00 0.00 N ATOM 0 H HIS A 207 22.536 9.244 -3.317 1.00 0.00 H new ATOM 0 HA HIS A 207 20.852 7.395 -1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 207 20.818 7.988 -4.410 1.00 0.00 H new ATOM 0 HB3 HIS A 207 22.244 6.981 -4.567 1.00 0.00 H new ATOM 0 HD1 HIS A 207 21.979 4.416 -4.356 1.00 0.00 H new ATOM 0 HD2 HIS A 207 18.412 6.542 -3.667 1.00 0.00 H new ATOM 0 HE1 HIS A 207 20.074 2.712 -4.307 1.00 0.00 H new ATOM 443 N LYS A 208 23.794 6.970 -1.341 1.00 0.00 N ATOM 444 CA LYS A 208 24.857 6.110 -0.823 1.00 0.00 C ATOM 445 C LYS A 208 24.482 5.532 0.538 1.00 0.00 C ATOM 446 O LYS A 208 25.095 4.569 1.000 1.00 0.00 O ATOM 447 CB LYS A 208 26.161 6.903 -0.705 1.00 0.00 C ATOM 448 CG LYS A 208 26.735 7.176 -2.100 1.00 0.00 C ATOM 449 CD LYS A 208 28.012 8.005 -1.965 1.00 0.00 C ATOM 450 CE LYS A 208 28.597 8.283 -3.351 1.00 0.00 C ATOM 451 NZ LYS A 208 29.828 9.108 -3.209 1.00 0.00 N ATOM 0 H LYS A 208 23.906 7.960 -1.125 1.00 0.00 H new ATOM 0 HA LYS A 208 24.994 5.284 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.978 7.844 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.883 6.346 -0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.950 6.236 -2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.004 7.708 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.795 8.944 -1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.740 7.472 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.830 7.345 -3.855 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.866 8.804 -3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.907 9.756 -4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.777 9.659 -2.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.661 8.486 -3.180 1.00 0.00 H new ATOM 465 N ASN A 209 23.472 6.117 1.178 1.00 0.00 N ATOM 466 CA ASN A 209 23.030 5.636 2.486 1.00 0.00 C ATOM 467 C ASN A 209 21.590 6.062 2.763 1.00 0.00 C ATOM 468 O ASN A 209 21.124 5.996 3.901 1.00 0.00 O ATOM 469 CB ASN A 209 23.943 6.173 3.588 1.00 0.00 C ATOM 470 CG ASN A 209 24.098 7.683 3.450 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.909 8.413 4.421 1.00 0.00 O ATOM 472 ND2 ASN A 209 24.430 8.197 2.296 1.00 0.00 N ATOM 0 H ASN A 209 22.949 6.915 0.818 1.00 0.00 H new ATOM 0 HA ASN A 209 23.079 4.547 2.477 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.527 5.930 4.566 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.919 5.692 3.528 1.00 0.00 H new ATOM 0 HD21 ASN A 209 24.533 9.207 2.198 1.00 0.00 H new ATOM 0 HD22 ASN A 209 24.586 7.588 1.493 1.00 0.00 H new ATOM 479 N LYS A 210 20.890 6.489 1.717 1.00 0.00 N ATOM 480 CA LYS A 210 19.497 6.914 1.856 1.00 0.00 C ATOM 481 C LYS A 210 19.360 8.025 2.896 1.00 0.00 C ATOM 482 O LYS A 210 18.712 7.843 3.927 1.00 0.00 O ATOM 483 CB LYS A 210 18.629 5.722 2.266 1.00 0.00 C ATOM 484 CG LYS A 210 18.724 4.613 1.208 1.00 0.00 C ATOM 485 CD LYS A 210 18.028 5.049 -0.094 1.00 0.00 C ATOM 486 CE LYS A 210 17.699 3.818 -0.941 1.00 0.00 C ATOM 487 NZ LYS A 210 16.601 3.050 -0.290 1.00 0.00 N ATOM 0 H LYS A 210 21.259 6.551 0.768 1.00 0.00 H new ATOM 0 HA LYS A 210 19.164 7.300 0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.954 5.341 3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.592 6.039 2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.770 4.382 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.262 3.701 1.586 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.115 5.598 0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.674 5.725 -0.654 1.00 0.00 H new ATOM 0 HE2 LYS A 210 17.400 4.122 -1.944 1.00 0.00 H new ATOM 0 HE3 LYS A 210 18.583 3.190 -1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 16.082 2.508 -1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 17.003 2.397 0.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 15.950 3.709 0.183 1.00 0.00 H new ATOM 501 N THR A 211 19.962 9.181 2.615 1.00 0.00 N ATOM 502 CA THR A 211 19.889 10.324 3.531 1.00 0.00 C ATOM 503 C THR A 211 19.723 11.618 2.746 1.00 0.00 C ATOM 504 O THR A 211 19.926 11.651 1.532 1.00 0.00 O ATOM 505 CB THR A 211 21.155 10.407 4.389 1.00 0.00 C ATOM 506 OG1 THR A 211 21.078 11.547 5.233 1.00 0.00 O ATOM 507 CG2 THR A 211 22.387 10.527 3.491 1.00 0.00 C ATOM 0 H THR A 211 20.502 9.352 1.767 1.00 0.00 H new ATOM 0 HA THR A 211 19.027 10.184 4.183 1.00 0.00 H new ATOM 0 HB THR A 211 21.237 9.504 4.993 1.00 0.00 H new ATOM 0 HG1 THR A 211 21.886 11.601 5.784 1.00 0.00 H new ATOM 0 HG21 THR A 211 23.283 10.586 4.109 1.00 0.00 H new ATOM 0 HG22 THR A 211 22.450 9.654 2.842 1.00 0.00 H new ATOM 0 HG23 THR A 211 22.307 11.427 2.882 1.00 0.00 H new ATOM 515 N THR A 212 19.354 12.683 3.452 1.00 0.00 N ATOM 516 CA THR A 212 19.158 13.993 2.825 1.00 0.00 C ATOM 517 C THR A 212 20.313 14.925 3.193 1.00 0.00 C ATOM 518 O THR A 212 20.793 14.896 4.326 1.00 0.00 O ATOM 519 CB THR A 212 17.840 14.597 3.319 1.00 0.00 C ATOM 520 OG1 THR A 212 17.894 14.756 4.730 1.00 0.00 O ATOM 521 CG2 THR A 212 16.679 13.670 2.954 1.00 0.00 C ATOM 0 H THR A 212 19.184 12.668 4.458 1.00 0.00 H new ATOM 0 HA THR A 212 19.127 13.873 1.742 1.00 0.00 H new ATOM 0 HB THR A 212 17.687 15.568 2.847 1.00 0.00 H new ATOM 0 HG1 THR A 212 17.052 15.144 5.048 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.743 14.103 3.307 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.637 13.548 1.872 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.829 12.697 3.423 1.00 0.00 H new ATOM 529 N SER A 213 20.770 15.754 2.243 1.00 0.00 N ATOM 530 CA SER A 213 21.882 16.679 2.521 1.00 0.00 C ATOM 531 C SER A 213 21.610 18.049 1.873 1.00 0.00 C ATOM 532 O SER A 213 21.222 18.114 0.706 1.00 0.00 O ATOM 533 CB SER A 213 23.190 16.087 1.968 1.00 0.00 C ATOM 534 OG SER A 213 23.366 16.508 0.622 1.00 0.00 O ATOM 0 H SER A 213 20.398 15.805 1.295 1.00 0.00 H new ATOM 0 HA SER A 213 21.973 16.816 3.599 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.035 16.412 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.160 14.999 2.019 1.00 0.00 H new ATOM 0 HG SER A 213 23.341 15.728 0.029 1.00 0.00 H new ATOM 540 N TRP A 214 21.802 19.147 2.629 1.00 0.00 N ATOM 541 CA TRP A 214 21.555 20.498 2.097 1.00 0.00 C ATOM 542 C TRP A 214 22.865 21.260 1.874 1.00 0.00 C ATOM 543 O TRP A 214 22.877 22.491 1.903 1.00 0.00 O ATOM 544 CB TRP A 214 20.660 21.297 3.067 1.00 0.00 C ATOM 545 CG TRP A 214 19.681 20.357 3.723 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.008 19.457 4.685 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.237 20.192 3.488 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.876 18.760 5.053 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.765 19.171 4.352 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.294 20.812 2.631 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.426 18.781 4.367 1.00 0.00 C ATOM 552 CZ3 TRP A 214 15.947 20.415 2.650 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.516 19.403 3.514 1.00 0.00 C ATOM 0 H TRP A 214 22.123 19.125 3.597 1.00 0.00 H new ATOM 0 HA TRP A 214 21.051 20.386 1.137 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.271 21.790 3.823 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.126 22.080 2.528 1.00 0.00 H new ATOM 0 HD1 TRP A 214 20.996 19.310 5.096 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.864 18.026 5.761 1.00 0.00 H new ATOM 0 HE3 TRP A 214 17.613 21.595 1.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.096 18.001 5.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.238 20.895 1.992 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.478 19.104 3.520 1.00 0.00 H new