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 206 ASN :FLIP amide:sc= -9.67! C(o=-9.7!,f=-8.3!) USER MOD Set 1.2: A 209 ASN :FLIP amide:sc= 0.178 F(o=-18!,f=-8.3) USER MOD Set 1.3: A 211 THR OG1 : rot -64:sc= 1.22 USER MOD Single : A 194 GLN : amide:sc= -1.2 X(o=-1.2,f=-1.7) USER MOD Single : A 197 THR OG1 : rot -75:sc= 1.62 USER MOD Single : A 203 TYR OH : rot -110:sc= -0.215 USER MOD Single : A 204 TYR OH : rot 180:sc= 0 USER MOD Single : A 207 HIS : no HE2:sc= -0.604 X(o=-0.6,f=-0.81) USER MOD Single : A 208 LYS NZ :NH3+ -156:sc= -0.216 (180deg=-0.756) USER MOD Single : A 210 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 140:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.372 8.807 -7.306 1.00 0.00 N ATOM 176 CA GLY A 191 25.106 8.671 -5.866 1.00 0.00 C ATOM 177 C GLY A 191 24.852 10.047 -5.263 1.00 0.00 C ATOM 178 O GLY A 191 24.982 10.247 -4.055 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.242 8.026 -5.704 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.954 8.197 -5.372 1.00 0.00 H new ATOM 182 N TRP A 192 24.498 10.989 -6.129 1.00 0.00 N ATOM 183 CA TRP A 192 24.236 12.355 -5.719 1.00 0.00 C ATOM 184 C TRP A 192 23.401 13.041 -6.789 1.00 0.00 C ATOM 185 O TRP A 192 23.939 13.695 -7.682 1.00 0.00 O ATOM 186 CB TRP A 192 25.560 13.104 -5.535 1.00 0.00 C ATOM 187 CG TRP A 192 26.316 12.513 -4.392 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.328 11.624 -4.505 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.147 12.763 -2.970 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.787 11.307 -3.240 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.091 11.984 -2.259 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.274 13.579 -2.236 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.162 12.015 -0.867 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.344 13.616 -0.836 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.288 12.838 -0.151 1.00 0.00 C ATOM 0 H TRP A 192 24.386 10.825 -7.129 1.00 0.00 H new ATOM 0 HA TRP A 192 23.695 12.357 -4.773 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.154 13.043 -6.447 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.369 14.161 -5.350 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.715 11.226 -5.432 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.547 10.653 -3.054 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.543 14.183 -2.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.887 11.408 -0.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.666 14.248 -0.282 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.340 12.874 0.927 1.00 0.00 H new ATOM 206 N GLU A 193 22.084 12.875 -6.703 1.00 0.00 N ATOM 207 CA GLU A 193 21.174 13.475 -7.695 1.00 0.00 C ATOM 208 C GLU A 193 20.367 14.603 -7.057 1.00 0.00 C ATOM 209 O GLU A 193 19.658 14.393 -6.081 1.00 0.00 O ATOM 210 CB GLU A 193 20.220 12.407 -8.265 1.00 0.00 C ATOM 211 CG GLU A 193 19.362 13.014 -9.377 1.00 0.00 C ATOM 212 CD GLU A 193 18.437 11.951 -9.961 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.321 10.896 -9.359 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.853 12.212 -11.000 1.00 0.00 O ATOM 0 H GLU A 193 21.620 12.339 -5.970 1.00 0.00 H new ATOM 0 HA GLU A 193 21.773 13.883 -8.509 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.793 11.566 -8.654 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.581 12.018 -7.472 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.774 13.843 -8.983 1.00 0.00 H new ATOM 0 HG3 GLU A 193 20.002 13.421 -10.160 1.00 0.00 H new ATOM 221 N GLN A 194 20.494 15.800 -7.619 1.00 0.00 N ATOM 222 CA GLN A 194 19.782 16.974 -7.101 1.00 0.00 C ATOM 223 C GLN A 194 18.322 16.941 -7.504 1.00 0.00 C ATOM 224 O GLN A 194 17.993 16.639 -8.651 1.00 0.00 O ATOM 225 CB GLN A 194 20.425 18.247 -7.649 1.00 0.00 C ATOM 226 CG GLN A 194 19.754 19.482 -7.043 1.00 0.00 C ATOM 227 CD GLN A 194 20.427 20.748 -7.561 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.567 20.705 -8.020 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.785 21.883 -7.515 1.00 0.00 N ATOM 0 H GLN A 194 21.081 15.988 -8.432 1.00 0.00 H new ATOM 0 HA GLN A 194 19.846 16.961 -6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.490 18.253 -7.418 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.334 18.271 -8.735 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.695 19.493 -7.299 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.819 19.445 -5.956 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.839 21.919 -7.134 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.229 22.734 -7.860 1.00 0.00 H new ATOM 238 N ALA A 195 17.448 17.258 -6.555 1.00 0.00 N ATOM 239 CA ALA A 195 16.018 17.263 -6.835 1.00 0.00 C ATOM 240 C ALA A 195 15.235 17.968 -5.727 1.00 0.00 C ATOM 241 O ALA A 195 15.747 18.207 -4.634 1.00 0.00 O ATOM 242 CB ALA A 195 15.508 15.825 -6.997 1.00 0.00 C ATOM 0 H ALA A 195 17.699 17.511 -5.599 1.00 0.00 H new ATOM 0 HA ALA A 195 15.861 17.812 -7.764 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.438 15.840 -7.206 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.032 15.344 -7.823 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.690 15.269 -6.078 1.00 0.00 H new ATOM 248 N ILE A 196 13.987 18.301 -6.033 1.00 0.00 N ATOM 249 CA ILE A 196 13.109 18.995 -5.088 1.00 0.00 C ATOM 250 C ILE A 196 12.299 17.990 -4.238 1.00 0.00 C ATOM 251 O ILE A 196 11.831 16.975 -4.755 1.00 0.00 O ATOM 252 CB ILE A 196 12.147 19.937 -5.883 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.775 19.286 -6.166 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.761 20.330 -7.235 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.909 18.008 -7.017 1.00 0.00 C ATOM 0 H ILE A 196 13.554 18.101 -6.935 1.00 0.00 H new ATOM 0 HA ILE A 196 13.720 19.585 -4.405 1.00 0.00 H new ATOM 0 HB ILE A 196 12.002 20.813 -5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.287 19.044 -5.222 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.134 20.000 -6.683 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.074 20.985 -7.770 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.704 20.851 -7.069 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.942 19.433 -7.827 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.921 17.582 -7.192 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.373 18.254 -7.972 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.528 17.283 -6.489 1.00 0.00 H new ATOM 267 N THR A 197 12.109 18.295 -2.944 1.00 0.00 N ATOM 268 CA THR A 197 11.323 17.431 -2.061 1.00 0.00 C ATOM 269 C THR A 197 9.841 17.791 -2.246 1.00 0.00 C ATOM 270 O THR A 197 9.529 18.725 -2.986 1.00 0.00 O ATOM 271 CB THR A 197 11.783 17.680 -0.591 1.00 0.00 C ATOM 272 OG1 THR A 197 12.767 18.703 -0.613 1.00 0.00 O ATOM 273 CG2 THR A 197 12.393 16.418 0.076 1.00 0.00 C ATOM 0 H THR A 197 12.487 19.128 -2.493 1.00 0.00 H new ATOM 0 HA THR A 197 11.466 16.376 -2.295 1.00 0.00 H new ATOM 0 HB THR A 197 10.907 17.959 -0.006 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.610 18.338 -0.954 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.694 16.655 1.097 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.650 15.620 0.093 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.264 16.091 -0.492 1.00 0.00 H new ATOM 281 N PRO A 198 8.927 17.098 -1.611 1.00 0.00 N ATOM 282 CA PRO A 198 7.472 17.407 -1.748 1.00 0.00 C ATOM 283 C PRO A 198 7.161 18.866 -1.406 1.00 0.00 C ATOM 284 O PRO A 198 6.244 19.463 -1.969 1.00 0.00 O ATOM 285 CB PRO A 198 6.804 16.446 -0.757 1.00 0.00 C ATOM 286 CG PRO A 198 7.766 15.317 -0.630 1.00 0.00 C ATOM 287 CD PRO A 198 9.153 15.953 -0.721 1.00 0.00 C ATOM 0 HA PRO A 198 7.116 17.280 -2.770 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.627 16.927 0.205 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.837 16.104 -1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.635 14.794 0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.617 14.583 -1.422 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.519 16.267 0.257 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.889 15.261 -1.130 1.00 0.00 H new ATOM 295 N GLU A 199 7.927 19.430 -0.477 1.00 0.00 N ATOM 296 CA GLU A 199 7.717 20.823 -0.070 1.00 0.00 C ATOM 297 C GLU A 199 8.134 21.782 -1.187 1.00 0.00 C ATOM 298 O GLU A 199 7.748 22.952 -1.190 1.00 0.00 O ATOM 299 CB GLU A 199 8.518 21.112 1.206 1.00 0.00 C ATOM 300 CG GLU A 199 8.250 22.538 1.693 1.00 0.00 C ATOM 301 CD GLU A 199 8.996 22.779 3.000 1.00 0.00 C ATOM 302 OE1 GLU A 199 9.430 21.807 3.597 1.00 0.00 O ATOM 303 OE2 GLU A 199 9.128 23.931 3.383 1.00 0.00 O ATOM 0 H GLU A 199 8.690 18.955 0.005 1.00 0.00 H new ATOM 0 HA GLU A 199 6.656 20.976 0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.246 20.398 1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.583 20.981 1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.573 23.257 0.940 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.180 22.688 1.840 1.00 0.00 H new ATOM 310 N GLY A 200 8.925 21.285 -2.138 1.00 0.00 N ATOM 311 CA GLY A 200 9.386 22.125 -3.252 1.00 0.00 C ATOM 312 C GLY A 200 10.748 22.749 -2.929 1.00 0.00 C ATOM 313 O GLY A 200 11.271 23.543 -3.711 1.00 0.00 O ATOM 0 H GLY A 200 9.258 20.321 -2.164 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.460 21.526 -4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.657 22.911 -3.448 1.00 0.00 H new ATOM 317 N GLU A 201 11.323 22.389 -1.773 1.00 0.00 N ATOM 318 CA GLU A 201 12.623 22.934 -1.378 1.00 0.00 C ATOM 319 C GLU A 201 13.744 22.164 -2.069 1.00 0.00 C ATOM 320 O GLU A 201 13.878 20.955 -1.888 1.00 0.00 O ATOM 321 CB GLU A 201 12.782 22.826 0.145 1.00 0.00 C ATOM 322 CG GLU A 201 14.103 23.457 0.591 1.00 0.00 C ATOM 323 CD GLU A 201 14.236 23.368 2.107 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.489 22.613 2.705 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.077 24.069 2.648 1.00 0.00 O ATOM 0 H GLU A 201 10.914 21.734 -1.107 1.00 0.00 H new ATOM 0 HA GLU A 201 12.678 23.981 -1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 201 11.949 23.324 0.640 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.752 21.779 0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.939 22.946 0.113 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.143 24.499 0.274 1.00 0.00 H new ATOM 332 N ILE A 202 14.545 22.858 -2.877 1.00 0.00 N ATOM 333 CA ILE A 202 15.629 22.184 -3.587 1.00 0.00 C ATOM 334 C ILE A 202 16.668 21.696 -2.585 1.00 0.00 C ATOM 335 O ILE A 202 17.071 22.412 -1.668 1.00 0.00 O ATOM 336 CB ILE A 202 16.235 23.119 -4.688 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.492 22.330 -6.009 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.556 23.749 -4.209 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.422 23.273 -7.210 1.00 0.00 C ATOM 0 H ILE A 202 14.468 23.860 -3.053 1.00 0.00 H new ATOM 0 HA ILE A 202 15.242 21.309 -4.109 1.00 0.00 H new ATOM 0 HB ILE A 202 15.510 23.910 -4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.470 21.851 -5.970 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.752 21.537 -6.117 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.956 24.394 -4.991 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.373 24.339 -3.311 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.275 22.961 -3.985 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.603 22.710 -8.126 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.434 23.732 -7.255 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.179 24.051 -7.107 1.00 0.00 H new ATOM 351 N TYR A 203 17.068 20.446 -2.771 1.00 0.00 N ATOM 352 CA TYR A 203 18.037 19.812 -1.888 1.00 0.00 C ATOM 353 C TYR A 203 18.732 18.671 -2.641 1.00 0.00 C ATOM 354 O TYR A 203 18.345 18.346 -3.764 1.00 0.00 O ATOM 355 CB TYR A 203 17.348 19.346 -0.577 1.00 0.00 C ATOM 356 CG TYR A 203 16.598 18.037 -0.761 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.416 17.998 -1.520 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.071 16.868 -0.156 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.721 16.800 -1.680 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.376 15.663 -0.313 1.00 0.00 C ATOM 361 CZ TYR A 203 15.204 15.625 -1.082 1.00 0.00 C ATOM 362 OH TYR A 203 14.520 14.436 -1.238 1.00 0.00 O ATOM 0 H TYR A 203 16.735 19.849 -3.528 1.00 0.00 H new ATOM 0 HA TYR A 203 18.806 20.525 -1.592 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.099 19.227 0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.655 20.116 -0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.044 18.901 -1.982 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.975 16.895 0.434 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.812 16.776 -2.263 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.742 14.763 0.158 1.00 0.00 H new ATOM 0 HH TYR A 203 14.112 14.179 -0.385 1.00 0.00 H new ATOM 372 N TYR A 204 19.791 18.110 -2.053 1.00 0.00 N ATOM 373 CA TYR A 204 20.572 17.054 -2.713 1.00 0.00 C ATOM 374 C TYR A 204 20.308 15.689 -2.047 1.00 0.00 C ATOM 375 O TYR A 204 20.117 15.617 -0.832 1.00 0.00 O ATOM 376 CB TYR A 204 22.067 17.443 -2.621 1.00 0.00 C ATOM 377 CG TYR A 204 22.227 18.910 -2.989 1.00 0.00 C ATOM 378 CD1 TYR A 204 22.123 19.317 -4.329 1.00 0.00 C ATOM 379 CD2 TYR A 204 22.458 19.871 -1.990 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.248 20.663 -4.664 1.00 0.00 C ATOM 381 CE2 TYR A 204 22.580 21.226 -2.332 1.00 0.00 C ATOM 382 CZ TYR A 204 22.474 21.619 -3.672 1.00 0.00 C ATOM 383 OH TYR A 204 22.589 22.949 -4.020 1.00 0.00 O ATOM 0 H TYR A 204 20.129 18.366 -1.125 1.00 0.00 H new ATOM 0 HA TYR A 204 20.279 16.960 -3.759 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.439 17.266 -1.612 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.659 16.821 -3.293 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.946 18.584 -5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 204 22.542 19.566 -0.957 1.00 0.00 H new ATOM 0 HE1 TYR A 204 22.170 20.969 -5.697 1.00 0.00 H new ATOM 0 HE2 TYR A 204 22.755 21.964 -1.564 1.00 0.00 H new ATOM 0 HH TYR A 204 22.743 23.486 -3.215 1.00 0.00 H new ATOM 393 N ILE A 205 20.269 14.608 -2.854 1.00 0.00 N ATOM 394 CA ILE A 205 19.989 13.265 -2.332 1.00 0.00 C ATOM 395 C ILE A 205 21.224 12.368 -2.360 1.00 0.00 C ATOM 396 O ILE A 205 21.848 12.178 -3.402 1.00 0.00 O ATOM 397 CB ILE A 205 18.903 12.595 -3.197 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.815 13.624 -3.575 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.270 11.433 -2.418 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.581 12.915 -4.156 1.00 0.00 C ATOM 0 H ILE A 205 20.427 14.644 -3.861 1.00 0.00 H new ATOM 0 HA ILE A 205 19.663 13.383 -1.299 1.00 0.00 H new ATOM 0 HB ILE A 205 19.360 12.214 -4.110 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.530 14.200 -2.695 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.212 14.331 -4.304 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.502 10.960 -3.030 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.038 10.701 -2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.820 11.812 -1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.825 13.656 -4.417 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.867 12.359 -5.049 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.174 12.227 -3.415 1.00 0.00 H new ATOM 412 N ASN A 206 21.537 11.790 -1.198 1.00 0.00 N ATOM 413 CA ASN A 206 22.671 10.866 -1.072 1.00 0.00 C ATOM 414 C ASN A 206 22.152 9.431 -1.146 1.00 0.00 C ATOM 415 O ASN A 206 21.587 8.920 -0.177 1.00 0.00 O ATOM 416 CB ASN A 206 23.407 11.071 0.264 1.00 0.00 C ATOM 417 CG ASN A 206 24.703 10.268 0.266 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.198 9.849 1.399 1.00 0.00 O flip ATOM 419 ND2 ASN A 206 25.276 10.015 -0.794 1.00 0.00 N flip ATOM 0 H ASN A 206 21.023 11.944 -0.331 1.00 0.00 H new ATOM 0 HA ASN A 206 23.372 11.061 -1.884 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.623 12.129 0.412 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.772 10.756 1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.885 10.345 -1.676 1.00 0.00 H new ATOM 0 HD22 ASN A 206 26.142 9.476 -0.790 1.00 0.00 H new ATOM 426 N HIS A 207 22.329 8.774 -2.292 1.00 0.00 N ATOM 427 CA HIS A 207 21.849 7.400 -2.440 1.00 0.00 C ATOM 428 C HIS A 207 22.853 6.419 -1.853 1.00 0.00 C ATOM 429 O HIS A 207 22.702 5.205 -1.990 1.00 0.00 O ATOM 430 CB HIS A 207 21.610 7.066 -3.913 1.00 0.00 C ATOM 431 CG HIS A 207 20.601 8.020 -4.492 1.00 0.00 C ATOM 432 ND1 HIS A 207 20.515 8.274 -5.850 1.00 0.00 N ATOM 433 CD2 HIS A 207 19.616 8.777 -3.907 1.00 0.00 C ATOM 434 CE1 HIS A 207 19.513 9.153 -6.038 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.930 9.494 -4.883 1.00 0.00 N ATOM 0 H HIS A 207 22.791 9.160 -3.115 1.00 0.00 H new ATOM 0 HA HIS A 207 20.906 7.314 -1.900 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.546 7.131 -4.467 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.253 6.041 -4.010 1.00 0.00 H new ATOM 0 HD1 HIS A 207 21.104 7.868 -6.577 1.00 0.00 H new ATOM 0 HD2 HIS A 207 19.405 8.811 -2.848 1.00 0.00 H new ATOM 0 HE1 HIS A 207 19.216 9.536 -7.003 1.00 0.00 H new ATOM 443 N LYS A 208 23.875 6.951 -1.189 1.00 0.00 N ATOM 444 CA LYS A 208 24.901 6.115 -0.572 1.00 0.00 C ATOM 445 C LYS A 208 24.438 5.622 0.794 1.00 0.00 C ATOM 446 O LYS A 208 25.050 4.731 1.382 1.00 0.00 O ATOM 447 CB LYS A 208 26.204 6.912 -0.418 1.00 0.00 C ATOM 448 CG LYS A 208 26.875 7.080 -1.786 1.00 0.00 C ATOM 449 CD LYS A 208 28.158 7.896 -1.630 1.00 0.00 C ATOM 450 CE LYS A 208 28.832 8.041 -2.993 1.00 0.00 C ATOM 451 NZ LYS A 208 30.086 8.834 -2.850 1.00 0.00 N ATOM 0 H LYS A 208 24.015 7.954 -1.064 1.00 0.00 H new ATOM 0 HA LYS A 208 25.078 5.253 -1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.994 7.889 0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.877 6.397 0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.103 6.103 -2.213 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.196 7.580 -2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.930 8.879 -1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.832 7.405 -0.928 1.00 0.00 H new ATOM 0 HE2 LYS A 208 29.057 7.057 -3.405 1.00 0.00 H new ATOM 0 HE3 LYS A 208 28.157 8.533 -3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 30.324 9.275 -3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.949 9.574 -2.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.862 8.207 -2.556 1.00 0.00 H new ATOM 465 N ASN A 209 23.353 6.203 1.297 1.00 0.00 N ATOM 466 CA ASN A 209 22.821 5.805 2.599 1.00 0.00 C ATOM 467 C ASN A 209 21.346 6.183 2.719 1.00 0.00 C ATOM 468 O ASN A 209 20.760 6.086 3.797 1.00 0.00 O ATOM 469 CB ASN A 209 23.617 6.477 3.721 1.00 0.00 C ATOM 470 CG ASN A 209 23.862 7.941 3.374 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.063 8.542 2.536 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 24.805 8.553 3.876 1.00 0.00 N flip ATOM 0 H ASN A 209 22.829 6.943 0.830 1.00 0.00 H new ATOM 0 HA ASN A 209 22.913 4.723 2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.071 6.403 4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.568 5.963 3.863 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.428 8.081 4.531 1.00 0.00 H new ATOM 0 HD22 ASN A 209 24.963 9.532 3.637 1.00 0.00 H new ATOM 479 N LYS A 210 20.756 6.618 1.613 1.00 0.00 N ATOM 480 CA LYS A 210 19.350 7.015 1.611 1.00 0.00 C ATOM 481 C LYS A 210 19.111 8.110 2.652 1.00 0.00 C ATOM 482 O LYS A 210 18.303 7.947 3.566 1.00 0.00 O ATOM 483 CB LYS A 210 18.458 5.807 1.920 1.00 0.00 C ATOM 484 CG LYS A 210 18.742 4.661 0.938 1.00 0.00 C ATOM 485 CD LYS A 210 18.138 4.962 -0.440 1.00 0.00 C ATOM 486 CE LYS A 210 18.376 3.763 -1.361 1.00 0.00 C ATOM 487 NZ LYS A 210 17.815 4.059 -2.710 1.00 0.00 N ATOM 0 H LYS A 210 21.223 6.705 0.711 1.00 0.00 H new ATOM 0 HA LYS A 210 19.099 7.400 0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.634 5.470 2.942 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.409 6.097 1.856 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.818 4.515 0.844 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.327 3.731 1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.070 5.160 -0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.593 5.858 -0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.443 3.554 -1.436 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.905 2.872 -0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 17.975 3.246 -3.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 16.794 4.239 -2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.284 4.899 -3.104 1.00 0.00 H new ATOM 501 N THR A 211 19.833 9.225 2.514 1.00 0.00 N ATOM 502 CA THR A 211 19.709 10.346 3.452 1.00 0.00 C ATOM 503 C THR A 211 19.626 11.666 2.692 1.00 0.00 C ATOM 504 O THR A 211 19.830 11.708 1.478 1.00 0.00 O ATOM 505 CB THR A 211 20.916 10.362 4.398 1.00 0.00 C ATOM 506 OG1 THR A 211 22.082 10.691 3.656 1.00 0.00 O ATOM 507 CG2 THR A 211 21.092 8.981 5.032 1.00 0.00 C ATOM 0 H THR A 211 20.508 9.376 1.764 1.00 0.00 H new ATOM 0 HA THR A 211 18.796 10.221 4.034 1.00 0.00 H new ATOM 0 HB THR A 211 20.755 11.101 5.183 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.261 9.986 2.999 1.00 0.00 H new ATOM 0 HG21 THR A 211 21.950 8.996 5.704 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.195 8.722 5.595 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.256 8.240 4.250 1.00 0.00 H new ATOM 515 N THR A 212 19.306 12.740 3.413 1.00 0.00 N ATOM 516 CA THR A 212 19.178 14.069 2.807 1.00 0.00 C ATOM 517 C THR A 212 20.397 14.922 3.169 1.00 0.00 C ATOM 518 O THR A 212 20.863 14.885 4.309 1.00 0.00 O ATOM 519 CB THR A 212 17.912 14.742 3.342 1.00 0.00 C ATOM 520 OG1 THR A 212 18.060 14.969 4.736 1.00 0.00 O ATOM 521 CG2 THR A 212 16.702 13.838 3.090 1.00 0.00 C ATOM 0 H THR A 212 19.130 12.718 4.418 1.00 0.00 H new ATOM 0 HA THR A 212 19.117 13.971 1.723 1.00 0.00 H new ATOM 0 HB THR A 212 17.758 15.693 2.831 1.00 0.00 H new ATOM 0 HG1 THR A 212 17.253 15.402 5.085 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.802 14.320 3.472 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.594 13.665 2.019 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.847 12.885 3.599 1.00 0.00 H new ATOM 529 N SER A 213 20.921 15.690 2.206 1.00 0.00 N ATOM 530 CA SER A 213 22.101 16.531 2.473 1.00 0.00 C ATOM 531 C SER A 213 21.984 17.886 1.757 1.00 0.00 C ATOM 532 O SER A 213 21.751 17.927 0.549 1.00 0.00 O ATOM 533 CB SER A 213 23.363 15.806 1.980 1.00 0.00 C ATOM 534 OG SER A 213 23.575 16.121 0.610 1.00 0.00 O ATOM 0 H SER A 213 20.559 15.749 1.254 1.00 0.00 H new ATOM 0 HA SER A 213 22.163 16.710 3.546 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.226 16.108 2.573 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.251 14.729 2.105 1.00 0.00 H new ATOM 0 HG SER A 213 24.532 16.254 0.449 1.00 0.00 H new ATOM 540 N TRP A 214 22.167 18.999 2.487 1.00 0.00 N ATOM 541 CA TRP A 214 22.093 20.333 1.872 1.00 0.00 C ATOM 542 C TRP A 214 23.500 20.814 1.506 1.00 0.00 C ATOM 543 O TRP A 214 23.669 21.869 0.896 1.00 0.00 O ATOM 544 CB TRP A 214 21.439 21.337 2.846 1.00 0.00 C ATOM 545 CG TRP A 214 20.389 20.628 3.664 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.645 19.852 4.755 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.931 20.600 3.489 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.450 19.376 5.258 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.372 19.799 4.515 1.00 0.00 C ATOM 550 CE3 TRP A 214 18.035 21.185 2.558 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.993 19.585 4.615 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.651 20.965 2.661 1.00 0.00 C ATOM 553 CH2 TRP A 214 16.133 20.169 3.688 1.00 0.00 C ATOM 0 H TRP A 214 22.364 19.002 3.488 1.00 0.00 H new ATOM 0 HA TRP A 214 21.485 20.269 0.970 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.195 21.771 3.501 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.989 22.160 2.290 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.624 19.643 5.161 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.375 18.781 6.083 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.420 21.805 1.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.597 18.969 5.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.982 21.414 1.942 1.00 0.00 H new ATOM 0 HH2 TRP A 214 15.068 20.007 3.762 1.00 0.00 H new