USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 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= 0.608! C(o=-7.1!,f=1.4!) USER MOD Set 1.2: A 211 THR OG1 : rot -95:sc= 0.81 USER MOD Set 2.1: A 194 GLN : amide:sc= -1.31! C(o=-0.034!,f=-4.4!) USER MOD Set 2.2: A 204 TYR OH : rot -63:sc= 1.27 USER MOD Single : A 197 THR OG1 : rot -170:sc= -0.0293 USER MOD Single : A 203 TYR OH : rot 180:sc= -0.266 USER MOD Single : A 206 ASN : amide:sc= -1.7 K(o=-1.7,f=-6.7!) USER MOD Single : A 207 HIS : no HD1:sc= -0.0688 X(o=-0.069,f=-0.092) USER MOD Single : A 208 LYS NZ :NH3+ -153:sc= -2.06! (180deg=-3!) USER MOD Single : A 210 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 212 THR OG1 : rot 180:sc=-0.000387 USER MOD Single : A 213 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.041 8.397 -6.444 1.00 0.00 N ATOM 176 CA GLY A 191 25.086 8.582 -4.993 1.00 0.00 C ATOM 177 C GLY A 191 24.831 10.040 -4.624 1.00 0.00 C ATOM 178 O GLY A 191 24.862 10.407 -3.450 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.339 7.946 -4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 191 26.059 8.271 -4.612 1.00 0.00 H new ATOM 182 N TRP A 192 24.580 10.867 -5.636 1.00 0.00 N ATOM 183 CA TRP A 192 24.322 12.286 -5.408 1.00 0.00 C ATOM 184 C TRP A 192 23.479 12.865 -6.538 1.00 0.00 C ATOM 185 O TRP A 192 24.013 13.426 -7.493 1.00 0.00 O ATOM 186 CB TRP A 192 25.646 13.049 -5.326 1.00 0.00 C ATOM 187 CG TRP A 192 26.429 12.570 -4.146 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.451 11.685 -4.202 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.278 12.935 -2.744 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.934 11.481 -2.922 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.245 12.230 -1.989 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.405 13.800 -2.061 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.341 12.377 -0.605 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.499 13.951 -0.668 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.465 13.241 0.058 1.00 0.00 C ATOM 0 H TRP A 192 24.550 10.582 -6.615 1.00 0.00 H new ATOM 0 HA TRP A 192 23.778 12.390 -4.469 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.220 12.900 -6.241 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.456 14.119 -5.239 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.828 11.215 -5.099 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.705 10.853 -2.695 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.657 14.352 -2.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 28.087 11.827 -0.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.823 14.618 -0.153 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.532 13.361 1.129 1.00 0.00 H new ATOM 206 N GLU A 193 22.157 12.728 -6.424 1.00 0.00 N ATOM 207 CA GLU A 193 21.246 13.246 -7.448 1.00 0.00 C ATOM 208 C GLU A 193 20.449 14.429 -6.904 1.00 0.00 C ATOM 209 O GLU A 193 19.920 14.377 -5.794 1.00 0.00 O ATOM 210 CB GLU A 193 20.287 12.141 -7.898 1.00 0.00 C ATOM 211 CG GLU A 193 19.495 12.619 -9.117 1.00 0.00 C ATOM 212 CD GLU A 193 18.603 11.495 -9.633 1.00 0.00 C ATOM 213 OE1 GLU A 193 19.117 10.412 -9.859 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.417 11.733 -9.795 1.00 0.00 O ATOM 0 H GLU A 193 21.695 12.267 -5.640 1.00 0.00 H new ATOM 0 HA GLU A 193 21.836 13.583 -8.301 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.846 11.238 -8.145 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.606 11.883 -7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.887 13.483 -8.850 1.00 0.00 H new ATOM 0 HG3 GLU A 193 20.179 12.941 -9.902 1.00 0.00 H new ATOM 221 N GLN A 194 20.376 15.498 -7.693 1.00 0.00 N ATOM 222 CA GLN A 194 19.651 16.699 -7.288 1.00 0.00 C ATOM 223 C GLN A 194 18.161 16.560 -7.588 1.00 0.00 C ATOM 224 O GLN A 194 17.773 15.991 -8.608 1.00 0.00 O ATOM 225 CB GLN A 194 20.217 17.914 -8.025 1.00 0.00 C ATOM 226 CG GLN A 194 19.431 19.170 -7.642 1.00 0.00 C ATOM 227 CD GLN A 194 20.096 20.400 -8.249 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.315 20.434 -8.409 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.359 21.415 -8.604 1.00 0.00 N ATOM 0 H GLN A 194 20.809 15.557 -8.615 1.00 0.00 H new ATOM 0 HA GLN A 194 19.774 16.833 -6.213 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.270 18.043 -7.775 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.162 17.755 -9.102 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.403 19.089 -7.996 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.388 19.267 -6.557 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.348 21.383 -8.470 1.00 0.00 H new ATOM 0 HE22 GLN A 194 19.793 22.241 -9.016 1.00 0.00 H new ATOM 238 N ALA A 195 17.335 17.087 -6.691 1.00 0.00 N ATOM 239 CA ALA A 195 15.888 17.024 -6.862 1.00 0.00 C ATOM 240 C ALA A 195 15.198 17.984 -5.901 1.00 0.00 C ATOM 241 O ALA A 195 15.852 18.803 -5.254 1.00 0.00 O ATOM 242 CB ALA A 195 15.392 15.600 -6.605 1.00 0.00 C ATOM 0 H ALA A 195 17.641 17.561 -5.841 1.00 0.00 H new ATOM 0 HA ALA A 195 15.648 17.312 -7.885 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.310 15.562 -6.735 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.866 14.917 -7.310 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.646 15.305 -5.587 1.00 0.00 H new ATOM 248 N ILE A 196 13.873 17.878 -5.808 1.00 0.00 N ATOM 249 CA ILE A 196 13.099 18.744 -4.915 1.00 0.00 C ATOM 250 C ILE A 196 12.256 17.913 -3.950 1.00 0.00 C ATOM 251 O ILE A 196 11.747 16.850 -4.308 1.00 0.00 O ATOM 252 CB ILE A 196 12.186 19.676 -5.729 1.00 0.00 C ATOM 253 CG1 ILE A 196 11.034 18.887 -6.378 1.00 0.00 C ATOM 254 CG2 ILE A 196 13.001 20.370 -6.823 1.00 0.00 C ATOM 255 CD1 ILE A 196 11.574 17.746 -7.251 1.00 0.00 C ATOM 0 H ILE A 196 13.315 17.207 -6.335 1.00 0.00 H new ATOM 0 HA ILE A 196 13.801 19.346 -4.338 1.00 0.00 H new ATOM 0 HB ILE A 196 11.764 20.418 -5.052 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.384 18.481 -5.603 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.425 19.558 -6.985 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.351 21.030 -7.398 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.799 20.955 -6.366 1.00 0.00 H new ATOM 0 HG23 ILE A 196 13.434 19.620 -7.485 1.00 0.00 H new ATOM 0 HD11 ILE A 196 10.741 17.204 -7.698 1.00 0.00 H new ATOM 0 HD12 ILE A 196 12.204 18.158 -8.040 1.00 0.00 H new ATOM 0 HD13 ILE A 196 12.162 17.064 -6.636 1.00 0.00 H new ATOM 267 N THR A 197 12.106 18.412 -2.728 1.00 0.00 N ATOM 268 CA THR A 197 11.315 17.719 -1.717 1.00 0.00 C ATOM 269 C THR A 197 9.829 17.980 -1.963 1.00 0.00 C ATOM 270 O THR A 197 9.473 18.967 -2.606 1.00 0.00 O ATOM 271 CB THR A 197 11.701 18.229 -0.313 1.00 0.00 C ATOM 272 OG1 THR A 197 12.121 19.582 -0.411 1.00 0.00 O ATOM 273 CG2 THR A 197 12.842 17.388 0.271 1.00 0.00 C ATOM 0 H THR A 197 12.520 19.290 -2.414 1.00 0.00 H new ATOM 0 HA THR A 197 11.512 16.649 -1.778 1.00 0.00 H new ATOM 0 HB THR A 197 10.834 18.148 0.343 1.00 0.00 H new ATOM 0 HG1 THR A 197 12.516 19.865 0.440 1.00 0.00 H new ATOM 0 HG21 THR A 197 13.100 17.763 1.261 1.00 0.00 H new ATOM 0 HG22 THR A 197 12.525 16.348 0.348 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.713 17.454 -0.381 1.00 0.00 H new ATOM 281 N PRO A 198 8.958 17.145 -1.455 1.00 0.00 N ATOM 282 CA PRO A 198 7.494 17.346 -1.629 1.00 0.00 C ATOM 283 C PRO A 198 7.099 18.792 -1.333 1.00 0.00 C ATOM 284 O PRO A 198 6.211 19.350 -1.978 1.00 0.00 O ATOM 285 CB PRO A 198 6.873 16.384 -0.609 1.00 0.00 C ATOM 286 CG PRO A 198 7.879 15.291 -0.441 1.00 0.00 C ATOM 287 CD PRO A 198 9.256 15.925 -0.677 1.00 0.00 C ATOM 0 HA PRO A 198 7.159 17.154 -2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.676 16.887 0.338 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.921 15.992 -0.966 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.818 14.858 0.557 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.697 14.484 -1.151 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.753 16.163 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.916 15.253 -1.225 1.00 0.00 H new ATOM 295 N GLU A 199 7.773 19.388 -0.354 1.00 0.00 N ATOM 296 CA GLU A 199 7.497 20.768 0.028 1.00 0.00 C ATOM 297 C GLU A 199 7.810 21.717 -1.127 1.00 0.00 C ATOM 298 O GLU A 199 7.227 22.796 -1.230 1.00 0.00 O ATOM 299 CB GLU A 199 8.337 21.147 1.249 1.00 0.00 C ATOM 300 CG GLU A 199 7.966 22.558 1.710 1.00 0.00 C ATOM 301 CD GLU A 199 8.761 22.923 2.958 1.00 0.00 C ATOM 302 OE1 GLU A 199 9.329 22.026 3.559 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.791 24.096 3.295 1.00 0.00 O ATOM 0 H GLU A 199 8.512 18.939 0.187 1.00 0.00 H new ATOM 0 HA GLU A 199 6.439 20.855 0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.167 20.434 2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.398 21.102 1.002 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.171 23.275 0.915 1.00 0.00 H new ATOM 0 HG3 GLU A 199 6.898 22.612 1.920 1.00 0.00 H new ATOM 310 N GLY A 200 8.731 21.306 -1.998 1.00 0.00 N ATOM 311 CA GLY A 200 9.113 22.126 -3.151 1.00 0.00 C ATOM 312 C GLY A 200 10.515 22.709 -2.983 1.00 0.00 C ATOM 313 O GLY A 200 11.067 23.289 -3.917 1.00 0.00 O ATOM 0 H GLY A 200 9.225 20.416 -1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.075 21.522 -4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.394 22.935 -3.278 1.00 0.00 H new ATOM 317 N GLU A 201 11.089 22.550 -1.794 1.00 0.00 N ATOM 318 CA GLU A 201 12.431 23.066 -1.535 1.00 0.00 C ATOM 319 C GLU A 201 13.465 22.223 -2.282 1.00 0.00 C ATOM 320 O GLU A 201 13.357 20.998 -2.333 1.00 0.00 O ATOM 321 CB GLU A 201 12.715 23.043 -0.031 1.00 0.00 C ATOM 322 CG GLU A 201 14.031 23.768 0.260 1.00 0.00 C ATOM 323 CD GLU A 201 14.264 23.833 1.766 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.568 23.132 2.483 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.136 24.578 2.180 1.00 0.00 O ATOM 0 H GLU A 201 10.654 22.075 -1.004 1.00 0.00 H new ATOM 0 HA GLU A 201 12.495 24.095 -1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 201 11.898 23.521 0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.771 22.013 0.322 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.858 23.247 -0.223 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.002 24.775 -0.156 1.00 0.00 H new ATOM 332 N ILE A 202 14.454 22.885 -2.882 1.00 0.00 N ATOM 333 CA ILE A 202 15.485 22.179 -3.646 1.00 0.00 C ATOM 334 C ILE A 202 16.586 21.646 -2.726 1.00 0.00 C ATOM 335 O ILE A 202 17.061 22.352 -1.836 1.00 0.00 O ATOM 336 CB ILE A 202 16.074 23.127 -4.704 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.768 22.318 -5.805 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.091 24.075 -4.058 1.00 0.00 C ATOM 339 CD1 ILE A 202 17.079 23.238 -6.986 1.00 0.00 C ATOM 0 H ILE A 202 14.564 23.899 -2.855 1.00 0.00 H new ATOM 0 HA ILE A 202 15.030 21.322 -4.143 1.00 0.00 H new ATOM 0 HB ILE A 202 15.261 23.710 -5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.687 21.875 -5.422 1.00 0.00 H new ATOM 0 HG13 ILE A 202 16.128 21.497 -6.127 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.501 24.741 -4.817 1.00 0.00 H new ATOM 0 HG22 ILE A 202 16.598 24.665 -3.285 1.00 0.00 H new ATOM 0 HG23 ILE A 202 17.898 23.494 -3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 202 17.573 22.667 -7.772 1.00 0.00 H new ATOM 0 HD12 ILE A 202 16.151 23.660 -7.373 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.735 24.044 -6.657 1.00 0.00 H new ATOM 351 N TYR A 203 16.976 20.388 -2.942 1.00 0.00 N ATOM 352 CA TYR A 203 18.009 19.758 -2.119 1.00 0.00 C ATOM 353 C TYR A 203 18.680 18.597 -2.863 1.00 0.00 C ATOM 354 O TYR A 203 18.220 18.180 -3.926 1.00 0.00 O ATOM 355 CB TYR A 203 17.389 19.259 -0.805 1.00 0.00 C ATOM 356 CG TYR A 203 16.696 17.923 -1.010 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.730 17.774 -2.016 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.018 16.835 -0.188 1.00 0.00 C ATOM 359 CE1 TYR A 203 15.091 16.541 -2.198 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.379 15.603 -0.371 1.00 0.00 C ATOM 361 CZ TYR A 203 15.414 15.457 -1.375 1.00 0.00 C ATOM 362 OH TYR A 203 14.783 14.243 -1.553 1.00 0.00 O ATOM 0 H TYR A 203 16.595 19.789 -3.675 1.00 0.00 H new ATOM 0 HA TYR A 203 18.776 20.501 -1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.165 19.159 -0.046 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.673 19.992 -0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.479 18.611 -2.651 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.761 16.947 0.588 1.00 0.00 H new ATOM 0 HE1 TYR A 203 14.349 16.427 -2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.630 14.765 0.262 1.00 0.00 H new ATOM 0 HH TYR A 203 15.125 13.598 -0.899 1.00 0.00 H new ATOM 372 N TYR A 204 19.767 18.078 -2.287 1.00 0.00 N ATOM 373 CA TYR A 204 20.501 16.959 -2.888 1.00 0.00 C ATOM 374 C TYR A 204 20.177 15.657 -2.155 1.00 0.00 C ATOM 375 O TYR A 204 19.983 15.650 -0.939 1.00 0.00 O ATOM 376 CB TYR A 204 22.011 17.230 -2.826 1.00 0.00 C ATOM 377 CG TYR A 204 22.409 18.169 -3.945 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.928 19.485 -3.961 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.256 17.722 -4.969 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.294 20.351 -4.999 1.00 0.00 C ATOM 381 CE2 TYR A 204 23.622 18.588 -6.004 1.00 0.00 C ATOM 382 CZ TYR A 204 23.141 19.902 -6.021 1.00 0.00 C ATOM 383 OH TYR A 204 23.499 20.753 -7.046 1.00 0.00 O ATOM 0 H TYR A 204 20.159 18.413 -1.407 1.00 0.00 H new ATOM 0 HA TYR A 204 20.197 16.861 -3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.272 17.667 -1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.562 16.293 -2.911 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.275 19.831 -3.173 1.00 0.00 H new ATOM 0 HD2 TYR A 204 23.626 16.707 -4.958 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.923 21.365 -5.012 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.276 18.243 -6.791 1.00 0.00 H new ATOM 0 HH TYR A 204 22.700 21.012 -7.550 1.00 0.00 H new ATOM 393 N ILE A 205 20.104 14.555 -2.908 1.00 0.00 N ATOM 394 CA ILE A 205 19.781 13.249 -2.324 1.00 0.00 C ATOM 395 C ILE A 205 20.988 12.314 -2.357 1.00 0.00 C ATOM 396 O ILE A 205 21.584 12.086 -3.410 1.00 0.00 O ATOM 397 CB ILE A 205 18.637 12.605 -3.116 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.418 13.529 -3.096 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.255 11.264 -2.479 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.399 13.056 -4.138 1.00 0.00 C ATOM 0 H ILE A 205 20.263 14.540 -3.915 1.00 0.00 H new ATOM 0 HA ILE A 205 19.488 13.406 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 205 18.963 12.443 -4.143 1.00 0.00 H new ATOM 0 HG12 ILE A 205 16.966 13.530 -2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 205 17.722 14.554 -3.309 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.442 10.811 -3.046 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.118 10.598 -2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.933 11.428 -1.451 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.531 13.715 -4.123 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.854 13.078 -5.128 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.086 12.038 -3.905 1.00 0.00 H new ATOM 412 N ASN A 206 21.324 11.754 -1.196 1.00 0.00 N ATOM 413 CA ASN A 206 22.443 10.818 -1.091 1.00 0.00 C ATOM 414 C ASN A 206 21.912 9.385 -1.085 1.00 0.00 C ATOM 415 O ASN A 206 21.392 8.914 -0.074 1.00 0.00 O ATOM 416 CB ASN A 206 23.228 11.081 0.199 1.00 0.00 C ATOM 417 CG ASN A 206 24.611 10.441 0.116 1.00 0.00 C ATOM 418 OD1 ASN A 206 24.932 9.784 -0.875 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.452 10.595 1.101 1.00 0.00 N ATOM 0 H ASN A 206 20.839 11.931 -0.316 1.00 0.00 H new ATOM 0 HA ASN A 206 23.106 10.957 -1.945 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.325 12.154 0.361 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.684 10.678 1.053 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.378 10.171 1.052 1.00 0.00 H new ATOM 0 HD22 ASN A 206 25.183 11.140 1.920 1.00 0.00 H new ATOM 426 N HIS A 207 22.033 8.701 -2.219 1.00 0.00 N ATOM 427 CA HIS A 207 21.545 7.328 -2.325 1.00 0.00 C ATOM 428 C HIS A 207 22.548 6.350 -1.725 1.00 0.00 C ATOM 429 O HIS A 207 22.285 5.150 -1.645 1.00 0.00 O ATOM 430 CB HIS A 207 21.296 6.970 -3.791 1.00 0.00 C ATOM 431 CG HIS A 207 20.232 7.870 -4.356 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.927 7.443 -4.543 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.264 9.175 -4.779 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.233 8.474 -5.060 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.001 9.555 -5.223 1.00 0.00 N ATOM 0 H HIS A 207 22.460 9.069 -3.069 1.00 0.00 H new ATOM 0 HA HIS A 207 20.610 7.256 -1.770 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.218 7.076 -4.363 1.00 0.00 H new ATOM 0 HB3 HIS A 207 20.987 5.928 -3.874 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.137 9.811 -4.769 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.184 8.432 -5.312 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.722 10.463 -5.593 1.00 0.00 H new ATOM 443 N LYS A 208 23.694 6.867 -1.300 1.00 0.00 N ATOM 444 CA LYS A 208 24.720 6.021 -0.705 1.00 0.00 C ATOM 445 C LYS A 208 24.196 5.371 0.572 1.00 0.00 C ATOM 446 O LYS A 208 24.440 4.191 0.823 1.00 0.00 O ATOM 447 CB LYS A 208 25.969 6.849 -0.392 1.00 0.00 C ATOM 448 CG LYS A 208 26.653 7.255 -1.700 1.00 0.00 C ATOM 449 CD LYS A 208 27.899 8.089 -1.392 1.00 0.00 C ATOM 450 CE LYS A 208 28.614 8.437 -2.699 1.00 0.00 C ATOM 451 NZ LYS A 208 29.833 9.242 -2.401 1.00 0.00 N ATOM 0 H LYS A 208 23.935 7.857 -1.355 1.00 0.00 H new ATOM 0 HA LYS A 208 24.981 5.238 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.696 7.737 0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.656 6.271 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.929 6.367 -2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.964 7.828 -2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.619 9.001 -0.864 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.569 7.534 -0.735 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.888 7.525 -3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.946 8.998 -3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 30.057 9.847 -3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.660 9.837 -1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.633 8.604 -2.213 1.00 0.00 H new ATOM 465 N ASN A 209 23.471 6.148 1.376 1.00 0.00 N ATOM 466 CA ASN A 209 22.911 5.641 2.629 1.00 0.00 C ATOM 467 C ASN A 209 21.474 6.129 2.820 1.00 0.00 C ATOM 468 O ASN A 209 20.961 6.145 3.939 1.00 0.00 O ATOM 469 CB ASN A 209 23.774 6.103 3.806 1.00 0.00 C ATOM 470 CG ASN A 209 24.144 7.574 3.638 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.578 8.277 2.695 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 24.970 8.096 4.386 1.00 0.00 N flip ATOM 0 H ASN A 209 23.258 7.127 1.184 1.00 0.00 H new ATOM 0 HA ASN A 209 22.903 4.552 2.587 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.233 5.960 4.742 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.678 5.497 3.864 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.411 7.545 5.122 1.00 0.00 H new ATOM 0 HD22 ASN A 209 25.213 9.080 4.270 1.00 0.00 H new ATOM 479 N LYS A 210 20.832 6.528 1.725 1.00 0.00 N ATOM 480 CA LYS A 210 19.457 7.017 1.792 1.00 0.00 C ATOM 481 C LYS A 210 19.326 8.105 2.852 1.00 0.00 C ATOM 482 O LYS A 210 18.639 7.926 3.857 1.00 0.00 O ATOM 483 CB LYS A 210 18.498 5.869 2.127 1.00 0.00 C ATOM 484 CG LYS A 210 18.463 4.845 0.984 1.00 0.00 C ATOM 485 CD LYS A 210 17.714 5.420 -0.229 1.00 0.00 C ATOM 486 CE LYS A 210 17.312 4.281 -1.169 1.00 0.00 C ATOM 487 NZ LYS A 210 16.482 4.825 -2.281 1.00 0.00 N ATOM 0 H LYS A 210 21.237 6.523 0.789 1.00 0.00 H new ATOM 0 HA LYS A 210 19.199 7.432 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.813 5.382 3.050 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.497 6.263 2.301 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.480 4.576 0.697 1.00 0.00 H new ATOM 0 HG3 LYS A 210 17.974 3.931 1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 210 16.828 5.963 0.101 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.347 6.134 -0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 210 18.201 3.794 -1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 210 16.753 3.523 -0.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 16.208 4.052 -2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 15.627 5.270 -1.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 17.031 5.533 -2.809 1.00 0.00 H new ATOM 501 N THR A 211 19.985 9.238 2.619 1.00 0.00 N ATOM 502 CA THR A 211 19.934 10.357 3.561 1.00 0.00 C ATOM 503 C THR A 211 19.766 11.677 2.815 1.00 0.00 C ATOM 504 O THR A 211 20.130 11.790 1.645 1.00 0.00 O ATOM 505 CB THR A 211 21.222 10.403 4.387 1.00 0.00 C ATOM 506 OG1 THR A 211 22.316 10.716 3.537 1.00 0.00 O ATOM 507 CG2 THR A 211 21.459 9.043 5.045 1.00 0.00 C ATOM 0 H THR A 211 20.558 9.406 1.792 1.00 0.00 H new ATOM 0 HA THR A 211 19.080 10.211 4.222 1.00 0.00 H new ATOM 0 HB THR A 211 21.130 11.166 5.160 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.752 9.888 3.247 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.376 9.078 5.633 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.619 8.803 5.697 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.550 8.277 4.275 1.00 0.00 H new ATOM 515 N THR A 212 19.216 12.676 3.503 1.00 0.00 N ATOM 516 CA THR A 212 19.008 13.994 2.902 1.00 0.00 C ATOM 517 C THR A 212 19.996 14.998 3.481 1.00 0.00 C ATOM 518 O THR A 212 20.201 15.052 4.694 1.00 0.00 O ATOM 519 CB THR A 212 17.580 14.476 3.173 1.00 0.00 C ATOM 520 OG1 THR A 212 17.479 14.922 4.519 1.00 0.00 O ATOM 521 CG2 THR A 212 16.597 13.329 2.939 1.00 0.00 C ATOM 0 H THR A 212 18.907 12.600 4.472 1.00 0.00 H new ATOM 0 HA THR A 212 19.165 13.912 1.827 1.00 0.00 H new ATOM 0 HB THR A 212 17.341 15.298 2.498 1.00 0.00 H new ATOM 0 HG1 THR A 212 16.566 15.232 4.693 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.582 13.675 3.133 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.674 12.989 1.906 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.834 12.504 3.611 1.00 0.00 H new ATOM 529 N SER A 213 20.609 15.796 2.609 1.00 0.00 N ATOM 530 CA SER A 213 21.576 16.799 3.053 1.00 0.00 C ATOM 531 C SER A 213 21.439 18.072 2.228 1.00 0.00 C ATOM 532 O SER A 213 21.065 18.029 1.055 1.00 0.00 O ATOM 533 CB SER A 213 22.998 16.253 2.918 1.00 0.00 C ATOM 534 OG SER A 213 23.474 16.504 1.602 1.00 0.00 O ATOM 0 H SER A 213 20.456 15.769 1.601 1.00 0.00 H new ATOM 0 HA SER A 213 21.376 17.031 4.099 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.653 16.726 3.650 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.010 15.183 3.124 1.00 0.00 H new ATOM 0 HG SER A 213 24.386 16.157 1.512 1.00 0.00 H new ATOM 540 N TRP A 214 21.740 19.209 2.852 1.00 0.00 N ATOM 541 CA TRP A 214 21.643 20.500 2.175 1.00 0.00 C ATOM 542 C TRP A 214 23.025 21.009 1.771 1.00 0.00 C ATOM 543 O TRP A 214 23.149 22.071 1.163 1.00 0.00 O ATOM 544 CB TRP A 214 20.972 21.512 3.105 1.00 0.00 C ATOM 545 CG TRP A 214 19.853 20.839 3.832 1.00 0.00 C ATOM 546 CD1 TRP A 214 19.996 20.088 4.949 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.432 20.834 3.514 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.753 19.620 5.334 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.757 20.053 4.482 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.670 21.423 2.489 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.375 19.865 4.437 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.279 21.236 2.441 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.633 20.457 3.411 1.00 0.00 C ATOM 0 H TRP A 214 22.052 19.263 3.822 1.00 0.00 H new ATOM 0 HA TRP A 214 21.046 20.375 1.271 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.697 21.909 3.815 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.593 22.357 2.531 1.00 0.00 H new ATOM 0 HD1 TRP A 214 20.928 19.887 5.456 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.592 19.027 6.148 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.157 22.023 1.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 15.882 19.267 5.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.703 21.695 1.651 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.563 20.314 3.366 1.00 0.00 H new