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 206 ASN : amide:sc= -6.21! C(o=-12!,f=-12!) USER MOD Set 1.2: A 209 ASN : amide:sc= -5.48! C(o=-12!,f=-9.1!) USER MOD Single : A 194 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 197 THR OG1 : rot -71:sc= 0.028 USER MOD Single : A 203 TYR OH : rot 180:sc= 0 USER MOD Single : A 204 TYR OH : rot 180:sc= 0 USER MOD Single : A 207 HIS : no HD1:sc= -0.426 X(o=-0.43,f=-0.069) USER MOD Single : A 208 LYS NZ :NH3+ 149:sc= -0.339 (180deg=-1.33!) USER MOD Single : A 210 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.028) USER MOD Single : A 211 THR OG1 : rot 180:sc= -0.377 USER MOD Single : A 212 THR OG1 : rot 21:sc= 0.176! USER MOD Single : A 213 SER OG : rot -12:sc= 0.745! USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.728 8.719 -7.325 1.00 0.00 N ATOM 176 CA GLY A 191 25.242 8.601 -5.940 1.00 0.00 C ATOM 177 C GLY A 191 24.962 9.984 -5.361 1.00 0.00 C ATOM 178 O GLY A 191 25.110 10.212 -4.160 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.334 7.998 -5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.984 8.086 -5.329 1.00 0.00 H new ATOM 182 N TRP A 192 24.554 10.902 -6.235 1.00 0.00 N ATOM 183 CA TRP A 192 24.255 12.266 -5.834 1.00 0.00 C ATOM 184 C TRP A 192 23.397 12.926 -6.905 1.00 0.00 C ATOM 185 O TRP A 192 23.916 13.569 -7.817 1.00 0.00 O ATOM 186 CB TRP A 192 25.553 13.055 -5.657 1.00 0.00 C ATOM 187 CG TRP A 192 26.313 12.520 -4.485 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.351 11.655 -4.560 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.118 12.805 -3.070 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.804 11.391 -3.279 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.078 12.078 -2.326 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.213 13.616 -2.369 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.135 12.155 -0.936 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.268 13.699 -0.971 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.226 12.969 -0.255 1.00 0.00 C ATOM 0 H TRP A 192 24.424 10.720 -7.230 1.00 0.00 H new ATOM 0 HA TRP A 192 23.716 12.254 -4.887 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.160 12.983 -6.560 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.330 14.111 -5.507 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.759 11.239 -5.470 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.580 10.765 -3.065 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.468 14.181 -2.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.876 11.590 -0.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.568 14.329 -0.443 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.262 13.035 0.822 1.00 0.00 H new ATOM 206 N GLU A 193 22.081 12.756 -6.794 1.00 0.00 N ATOM 207 CA GLU A 193 21.146 13.338 -7.776 1.00 0.00 C ATOM 208 C GLU A 193 20.308 14.438 -7.126 1.00 0.00 C ATOM 209 O GLU A 193 19.622 14.199 -6.141 1.00 0.00 O ATOM 210 CB GLU A 193 20.220 12.250 -8.356 1.00 0.00 C ATOM 211 CG GLU A 193 19.318 12.858 -9.433 1.00 0.00 C ATOM 212 CD GLU A 193 18.435 11.776 -10.044 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.727 10.611 -9.832 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.480 12.129 -10.716 1.00 0.00 O ATOM 0 H GLU A 193 21.634 12.227 -6.045 1.00 0.00 H new ATOM 0 HA GLU A 193 21.731 13.770 -8.588 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.815 11.441 -8.781 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.612 11.816 -7.562 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.698 13.643 -9.000 1.00 0.00 H new ATOM 0 HG3 GLU A 193 19.926 13.324 -10.208 1.00 0.00 H new ATOM 221 N GLN A 194 20.383 15.648 -7.680 1.00 0.00 N ATOM 222 CA GLN A 194 19.633 16.787 -7.133 1.00 0.00 C ATOM 223 C GLN A 194 18.138 16.664 -7.414 1.00 0.00 C ATOM 224 O GLN A 194 17.730 16.175 -8.467 1.00 0.00 O ATOM 225 CB GLN A 194 20.168 18.114 -7.715 1.00 0.00 C ATOM 226 CG GLN A 194 19.545 18.419 -9.089 1.00 0.00 C ATOM 227 CD GLN A 194 20.311 19.553 -9.763 1.00 0.00 C ATOM 228 OE1 GLN A 194 20.832 20.440 -9.086 1.00 0.00 O ATOM 229 NE2 GLN A 194 20.414 19.575 -11.063 1.00 0.00 N ATOM 0 H GLN A 194 20.949 15.868 -8.500 1.00 0.00 H new ATOM 0 HA GLN A 194 19.775 16.783 -6.052 1.00 0.00 H new ATOM 0 HB2 GLN A 194 19.949 18.929 -7.026 1.00 0.00 H new ATOM 0 HB3 GLN A 194 21.253 18.060 -7.810 1.00 0.00 H new ATOM 0 HG2 GLN A 194 19.570 17.528 -9.716 1.00 0.00 H new ATOM 0 HG3 GLN A 194 18.497 18.696 -8.970 1.00 0.00 H new ATOM 0 HE21 GLN A 194 19.982 18.839 -11.621 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.927 20.328 -11.521 1.00 0.00 H new ATOM 238 N ALA A 195 17.325 17.134 -6.468 1.00 0.00 N ATOM 239 CA ALA A 195 15.873 17.091 -6.638 1.00 0.00 C ATOM 240 C ALA A 195 15.174 17.958 -5.594 1.00 0.00 C ATOM 241 O ALA A 195 15.731 18.251 -4.536 1.00 0.00 O ATOM 242 CB ALA A 195 15.359 15.650 -6.543 1.00 0.00 C ATOM 0 H ALA A 195 17.641 17.543 -5.589 1.00 0.00 H new ATOM 0 HA ALA A 195 15.644 17.485 -7.628 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.277 15.640 -6.672 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.823 15.046 -7.323 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.611 15.237 -5.566 1.00 0.00 H new ATOM 248 N ILE A 196 13.947 18.368 -5.910 1.00 0.00 N ATOM 249 CA ILE A 196 13.157 19.208 -5.010 1.00 0.00 C ATOM 250 C ILE A 196 12.271 18.326 -4.101 1.00 0.00 C ATOM 251 O ILE A 196 11.611 17.409 -4.586 1.00 0.00 O ATOM 252 CB ILE A 196 12.297 20.199 -5.857 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.855 19.700 -6.077 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.934 20.413 -7.239 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.811 18.377 -6.866 1.00 0.00 C ATOM 0 H ILE A 196 13.477 18.132 -6.784 1.00 0.00 H new ATOM 0 HA ILE A 196 13.818 19.786 -4.365 1.00 0.00 H new ATOM 0 HB ILE A 196 12.263 21.129 -5.290 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.369 19.561 -5.111 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.287 20.460 -6.614 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.323 21.106 -7.818 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.936 20.826 -7.118 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.996 19.459 -7.763 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.775 18.065 -6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.272 18.521 -7.843 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.355 17.608 -6.318 1.00 0.00 H new ATOM 267 N THR A 197 12.243 18.605 -2.789 1.00 0.00 N ATOM 268 CA THR A 197 11.411 17.818 -1.878 1.00 0.00 C ATOM 269 C THR A 197 9.934 18.079 -2.207 1.00 0.00 C ATOM 270 O THR A 197 9.625 18.990 -2.974 1.00 0.00 O ATOM 271 CB THR A 197 11.719 18.224 -0.405 1.00 0.00 C ATOM 272 OG1 THR A 197 12.649 19.295 -0.414 1.00 0.00 O ATOM 273 CG2 THR A 197 12.320 17.056 0.405 1.00 0.00 C ATOM 0 H THR A 197 12.776 19.354 -2.346 1.00 0.00 H new ATOM 0 HA THR A 197 11.626 16.756 -1.997 1.00 0.00 H new ATOM 0 HB THR A 197 10.781 18.514 0.067 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.528 18.962 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.519 17.385 1.425 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.615 16.225 0.422 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.251 16.732 -0.060 1.00 0.00 H new ATOM 281 N PRO A 198 9.021 17.328 -1.639 1.00 0.00 N ATOM 282 CA PRO A 198 7.563 17.535 -1.892 1.00 0.00 C ATOM 283 C PRO A 198 7.160 18.991 -1.655 1.00 0.00 C ATOM 284 O PRO A 198 6.306 19.535 -2.356 1.00 0.00 O ATOM 285 CB PRO A 198 6.882 16.600 -0.879 1.00 0.00 C ATOM 286 CG PRO A 198 7.888 15.530 -0.610 1.00 0.00 C ATOM 287 CD PRO A 198 9.258 16.206 -0.711 1.00 0.00 C ATOM 0 HA PRO A 198 7.281 17.320 -2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.617 17.132 0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.960 16.183 -1.284 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.740 15.094 0.378 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.798 14.719 -1.333 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.606 16.556 0.261 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.016 15.522 -1.093 1.00 0.00 H new ATOM 295 N GLU A 199 7.791 19.610 -0.664 1.00 0.00 N ATOM 296 CA GLU A 199 7.501 21.009 -0.336 1.00 0.00 C ATOM 297 C GLU A 199 8.019 21.929 -1.445 1.00 0.00 C ATOM 298 O GLU A 199 7.598 23.080 -1.556 1.00 0.00 O ATOM 299 CB GLU A 199 8.160 21.366 1.007 1.00 0.00 C ATOM 300 CG GLU A 199 7.659 22.728 1.501 1.00 0.00 C ATOM 301 CD GLU A 199 6.195 22.624 1.918 1.00 0.00 C ATOM 302 OE1 GLU A 199 5.683 21.518 1.945 1.00 0.00 O ATOM 303 OE2 GLU A 199 5.607 23.653 2.209 1.00 0.00 O ATOM 0 H GLU A 199 8.501 19.174 -0.076 1.00 0.00 H new ATOM 0 HA GLU A 199 6.423 21.145 -0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 199 7.934 20.598 1.746 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.244 21.389 0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.263 23.063 2.344 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.770 23.473 0.713 1.00 0.00 H new ATOM 310 N GLY A 200 8.933 21.414 -2.272 1.00 0.00 N ATOM 311 CA GLY A 200 9.499 22.208 -3.371 1.00 0.00 C ATOM 312 C GLY A 200 10.885 22.742 -2.996 1.00 0.00 C ATOM 313 O GLY A 200 11.513 23.449 -3.783 1.00 0.00 O ATOM 0 H GLY A 200 9.295 20.463 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.571 21.595 -4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.835 23.040 -3.605 1.00 0.00 H new ATOM 317 N GLU A 201 11.366 22.404 -1.790 1.00 0.00 N ATOM 318 CA GLU A 201 12.682 22.871 -1.351 1.00 0.00 C ATOM 319 C GLU A 201 13.791 22.144 -2.106 1.00 0.00 C ATOM 320 O GLU A 201 13.852 20.914 -2.102 1.00 0.00 O ATOM 321 CB GLU A 201 12.845 22.609 0.152 1.00 0.00 C ATOM 322 CG GLU A 201 11.840 23.452 0.935 1.00 0.00 C ATOM 323 CD GLU A 201 12.156 24.937 0.779 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.281 25.248 0.424 1.00 0.00 O ATOM 325 OE2 GLU A 201 11.269 25.739 1.018 1.00 0.00 O ATOM 0 H GLU A 201 10.872 21.820 -1.115 1.00 0.00 H new ATOM 0 HA GLU A 201 12.755 23.939 -1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.691 21.551 0.365 1.00 0.00 H new ATOM 0 HB3 GLU A 201 13.860 22.853 0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 201 10.830 23.249 0.579 1.00 0.00 H new ATOM 0 HG3 GLU A 201 11.868 23.176 1.989 1.00 0.00 H new ATOM 332 N ILE A 202 14.677 22.909 -2.738 1.00 0.00 N ATOM 333 CA ILE A 202 15.788 22.312 -3.472 1.00 0.00 C ATOM 334 C ILE A 202 16.756 21.697 -2.473 1.00 0.00 C ATOM 335 O ILE A 202 17.075 22.291 -1.442 1.00 0.00 O ATOM 336 CB ILE A 202 16.451 23.380 -4.412 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.349 22.966 -5.928 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.928 23.605 -4.038 1.00 0.00 C ATOM 339 CD1 ILE A 202 15.243 23.763 -6.644 1.00 0.00 C ATOM 0 H ILE A 202 14.649 23.928 -2.757 1.00 0.00 H new ATOM 0 HA ILE A 202 15.441 21.513 -4.127 1.00 0.00 H new ATOM 0 HB ILE A 202 15.900 24.310 -4.271 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.305 23.140 -6.421 1.00 0.00 H new ATOM 0 HG13 ILE A 202 16.141 21.899 -6.004 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.363 24.349 -4.705 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.993 23.958 -3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.475 22.667 -4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 202 15.193 23.458 -7.689 1.00 0.00 H new ATOM 0 HD12 ILE A 202 14.284 23.568 -6.163 1.00 0.00 H new ATOM 0 HD13 ILE A 202 15.467 24.828 -6.587 1.00 0.00 H new ATOM 351 N TYR A 203 17.187 20.482 -2.782 1.00 0.00 N ATOM 352 CA TYR A 203 18.090 19.759 -1.900 1.00 0.00 C ATOM 353 C TYR A 203 18.768 18.613 -2.664 1.00 0.00 C ATOM 354 O TYR A 203 18.373 18.291 -3.784 1.00 0.00 O ATOM 355 CB TYR A 203 17.323 19.274 -0.645 1.00 0.00 C ATOM 356 CG TYR A 203 16.532 18.001 -0.907 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.418 18.007 -1.762 1.00 0.00 C ATOM 358 CD2 TYR A 203 16.897 16.814 -0.258 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.691 16.832 -1.979 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.166 15.641 -0.470 1.00 0.00 C ATOM 361 CZ TYR A 203 15.066 15.647 -1.335 1.00 0.00 C ATOM 362 OH TYR A 203 14.346 14.489 -1.545 1.00 0.00 O ATOM 0 H TYR A 203 16.928 19.980 -3.631 1.00 0.00 H new ATOM 0 HA TYR A 203 18.884 20.421 -1.554 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.031 19.099 0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.644 20.059 -0.311 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.122 18.922 -2.254 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.747 16.805 0.409 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.840 16.839 -2.644 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.451 14.729 0.034 1.00 0.00 H new ATOM 0 HH TYR A 203 14.741 13.759 -1.023 1.00 0.00 H new ATOM 372 N TYR A 204 19.824 18.036 -2.080 1.00 0.00 N ATOM 373 CA TYR A 204 20.592 16.970 -2.741 1.00 0.00 C ATOM 374 C TYR A 204 20.333 15.605 -2.071 1.00 0.00 C ATOM 375 O TYR A 204 20.117 15.540 -0.861 1.00 0.00 O ATOM 376 CB TYR A 204 22.087 17.356 -2.646 1.00 0.00 C ATOM 377 CG TYR A 204 22.493 18.249 -3.814 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.808 19.451 -4.075 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.580 17.880 -4.625 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.210 20.270 -5.139 1.00 0.00 C ATOM 381 CE2 TYR A 204 23.973 18.702 -5.688 1.00 0.00 C ATOM 382 CZ TYR A 204 23.291 19.895 -5.945 1.00 0.00 C ATOM 383 OH TYR A 204 23.683 20.703 -6.990 1.00 0.00 O ATOM 0 H TYR A 204 20.167 18.287 -1.153 1.00 0.00 H new ATOM 0 HA TYR A 204 20.287 16.871 -3.783 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.274 17.873 -1.705 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.700 16.455 -2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.973 19.742 -3.455 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.113 16.961 -4.428 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.684 21.192 -5.337 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.806 18.413 -6.312 1.00 0.00 H new ATOM 0 HH TYR A 204 24.449 20.297 -7.448 1.00 0.00 H new ATOM 393 N ILE A 205 20.328 14.513 -2.869 1.00 0.00 N ATOM 394 CA ILE A 205 20.065 13.169 -2.335 1.00 0.00 C ATOM 395 C ILE A 205 21.318 12.298 -2.359 1.00 0.00 C ATOM 396 O ILE A 205 21.951 12.136 -3.402 1.00 0.00 O ATOM 397 CB ILE A 205 18.995 12.470 -3.195 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.889 13.471 -3.574 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.382 11.308 -2.404 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.689 12.740 -4.201 1.00 0.00 C ATOM 0 H ILE A 205 20.502 14.541 -3.874 1.00 0.00 H new ATOM 0 HA ILE A 205 19.729 13.290 -1.305 1.00 0.00 H new ATOM 0 HB ILE A 205 19.460 12.090 -4.104 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.566 14.017 -2.688 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.281 14.206 -4.277 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.625 10.813 -3.012 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.163 10.593 -2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.922 11.691 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.918 13.464 -4.462 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.012 12.214 -5.099 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.286 12.023 -3.486 1.00 0.00 H new ATOM 412 N ASN A 206 21.637 11.707 -1.206 1.00 0.00 N ATOM 413 CA ASN A 206 22.792 10.806 -1.096 1.00 0.00 C ATOM 414 C ASN A 206 22.312 9.356 -1.164 1.00 0.00 C ATOM 415 O ASN A 206 21.702 8.858 -0.219 1.00 0.00 O ATOM 416 CB ASN A 206 23.542 11.022 0.230 1.00 0.00 C ATOM 417 CG ASN A 206 24.852 10.242 0.210 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.480 10.110 -0.841 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.307 9.716 1.314 1.00 0.00 N ATOM 0 H ASN A 206 21.117 11.833 -0.338 1.00 0.00 H new ATOM 0 HA ASN A 206 23.472 11.022 -1.920 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.741 12.083 0.378 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.925 10.694 1.066 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.184 9.195 1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.786 9.826 2.184 1.00 0.00 H new ATOM 426 N HIS A 207 22.575 8.679 -2.283 1.00 0.00 N ATOM 427 CA HIS A 207 22.142 7.291 -2.435 1.00 0.00 C ATOM 428 C HIS A 207 23.116 6.351 -1.737 1.00 0.00 C ATOM 429 O HIS A 207 22.921 5.135 -1.724 1.00 0.00 O ATOM 430 CB HIS A 207 22.052 6.926 -3.915 1.00 0.00 C ATOM 431 CG HIS A 207 21.162 7.913 -4.620 1.00 0.00 C ATOM 432 ND1 HIS A 207 21.176 8.072 -5.997 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.226 8.801 -4.150 1.00 0.00 C ATOM 434 CE1 HIS A 207 20.275 9.023 -6.305 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.667 9.501 -5.216 1.00 0.00 N ATOM 0 H HIS A 207 23.077 9.062 -3.084 1.00 0.00 H new ATOM 0 HA HIS A 207 21.158 7.186 -1.978 1.00 0.00 H new ATOM 0 HB2 HIS A 207 23.046 6.931 -4.363 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.656 5.917 -4.029 1.00 0.00 H new ATOM 0 HD2 HIS A 207 19.963 8.936 -3.111 1.00 0.00 H new ATOM 0 HE1 HIS A 207 20.069 9.359 -7.310 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.948 10.223 -5.174 1.00 0.00 H new ATOM 443 N LYS A 208 24.162 6.924 -1.152 1.00 0.00 N ATOM 444 CA LYS A 208 25.163 6.130 -0.446 1.00 0.00 C ATOM 445 C LYS A 208 24.674 5.788 0.958 1.00 0.00 C ATOM 446 O LYS A 208 25.228 4.912 1.623 1.00 0.00 O ATOM 447 CB LYS A 208 26.486 6.899 -0.354 1.00 0.00 C ATOM 448 CG LYS A 208 27.149 6.974 -1.735 1.00 0.00 C ATOM 449 CD LYS A 208 28.461 7.751 -1.628 1.00 0.00 C ATOM 450 CE LYS A 208 29.137 7.801 -3.000 1.00 0.00 C ATOM 451 NZ LYS A 208 28.268 8.547 -3.953 1.00 0.00 N ATOM 0 H LYS A 208 24.339 7.929 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 208 25.324 5.207 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.306 7.904 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 208 27.154 6.406 0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.338 5.970 -2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.481 7.462 -2.445 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.269 8.762 -1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 208 29.120 7.274 -0.903 1.00 0.00 H new ATOM 0 HE2 LYS A 208 30.110 8.287 -2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 208 29.314 6.790 -3.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 28.861 9.033 -4.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 27.632 7.881 -4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 27.704 9.248 -3.432 1.00 0.00 H new ATOM 465 N ASN A 209 23.627 6.482 1.401 1.00 0.00 N ATOM 466 CA ASN A 209 23.060 6.240 2.729 1.00 0.00 C ATOM 467 C ASN A 209 21.576 6.592 2.750 1.00 0.00 C ATOM 468 O ASN A 209 20.973 6.711 3.817 1.00 0.00 O ATOM 469 CB ASN A 209 23.796 7.077 3.784 1.00 0.00 C ATOM 470 CG ASN A 209 25.256 6.632 3.887 1.00 0.00 C ATOM 471 OD1 ASN A 209 25.642 6.009 4.876 1.00 0.00 O ATOM 472 ND2 ASN A 209 26.097 6.905 2.920 1.00 0.00 N ATOM 0 H ASN A 209 23.156 7.211 0.865 1.00 0.00 H new ATOM 0 HA ASN A 209 23.179 5.182 2.960 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.748 8.133 3.519 1.00 0.00 H new ATOM 0 HB3 ASN A 209 23.306 6.968 4.752 1.00 0.00 H new ATOM 0 HD21 ASN A 209 27.068 6.601 2.988 1.00 0.00 H new ATOM 0 HD22 ASN A 209 25.780 7.421 2.099 1.00 0.00 H new ATOM 479 N LYS A 210 20.991 6.760 1.566 1.00 0.00 N ATOM 480 CA LYS A 210 19.581 7.100 1.457 1.00 0.00 C ATOM 481 C LYS A 210 19.196 8.143 2.504 1.00 0.00 C ATOM 482 O LYS A 210 18.399 7.868 3.402 1.00 0.00 O ATOM 483 CB LYS A 210 18.727 5.844 1.641 1.00 0.00 C ATOM 484 CG LYS A 210 17.283 6.128 1.218 1.00 0.00 C ATOM 485 CD LYS A 210 17.148 6.119 -0.316 1.00 0.00 C ATOM 486 CE LYS A 210 15.669 6.029 -0.703 1.00 0.00 C ATOM 487 NZ LYS A 210 14.981 7.298 -0.333 1.00 0.00 N ATOM 0 H LYS A 210 21.474 6.666 0.672 1.00 0.00 H new ATOM 0 HA LYS A 210 19.402 7.518 0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 210 19.135 5.026 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 210 18.754 5.525 2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 210 16.619 5.379 1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 210 16.969 7.096 1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.589 7.023 -0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 210 17.695 5.274 -0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 210 15.572 5.849 -1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 210 15.200 5.187 -0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 14.014 7.293 -0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 14.944 7.383 0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 15.505 8.105 -0.728 1.00 0.00 H new ATOM 501 N THR A 211 19.773 9.338 2.386 1.00 0.00 N ATOM 502 CA THR A 211 19.496 10.421 3.328 1.00 0.00 C ATOM 503 C THR A 211 19.399 11.752 2.596 1.00 0.00 C ATOM 504 O THR A 211 19.625 11.828 1.388 1.00 0.00 O ATOM 505 CB THR A 211 20.606 10.497 4.379 1.00 0.00 C ATOM 506 OG1 THR A 211 20.402 11.642 5.195 1.00 0.00 O ATOM 507 CG2 THR A 211 21.965 10.597 3.685 1.00 0.00 C ATOM 0 H THR A 211 20.434 9.580 1.648 1.00 0.00 H new ATOM 0 HA THR A 211 18.544 10.216 3.818 1.00 0.00 H new ATOM 0 HB THR A 211 20.584 9.600 4.997 1.00 0.00 H new ATOM 0 HG1 THR A 211 21.110 11.693 5.870 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.754 10.651 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 211 22.119 9.718 3.059 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.992 11.493 3.065 1.00 0.00 H new ATOM 515 N THR A 212 19.062 12.805 3.338 1.00 0.00 N ATOM 516 CA THR A 212 18.931 14.145 2.759 1.00 0.00 C ATOM 517 C THR A 212 20.131 15.005 3.165 1.00 0.00 C ATOM 518 O THR A 212 20.552 14.971 4.321 1.00 0.00 O ATOM 519 CB THR A 212 17.645 14.792 3.283 1.00 0.00 C ATOM 520 OG1 THR A 212 17.752 14.975 4.687 1.00 0.00 O ATOM 521 CG2 THR A 212 16.449 13.885 2.977 1.00 0.00 C ATOM 0 H THR A 212 18.875 12.759 4.340 1.00 0.00 H new ATOM 0 HA THR A 212 18.894 14.069 1.672 1.00 0.00 H new ATOM 0 HB THR A 212 17.499 15.756 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.697 14.973 4.946 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.536 14.348 3.351 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.368 13.741 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.591 12.919 3.462 1.00 0.00 H new ATOM 529 N SER A 213 20.696 15.768 2.218 1.00 0.00 N ATOM 530 CA SER A 213 21.859 16.613 2.528 1.00 0.00 C ATOM 531 C SER A 213 21.766 17.962 1.795 1.00 0.00 C ATOM 532 O SER A 213 21.638 17.992 0.571 1.00 0.00 O ATOM 533 CB SER A 213 23.141 15.890 2.091 1.00 0.00 C ATOM 534 OG SER A 213 23.374 16.144 0.711 1.00 0.00 O ATOM 0 H SER A 213 20.375 15.818 1.251 1.00 0.00 H new ATOM 0 HA SER A 213 21.877 16.799 3.602 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.988 16.235 2.685 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.046 14.818 2.265 1.00 0.00 H new ATOM 0 HG SER A 213 22.577 16.553 0.314 1.00 0.00 H new ATOM 540 N TRP A 214 21.835 19.079 2.540 1.00 0.00 N ATOM 541 CA TRP A 214 21.763 20.408 1.917 1.00 0.00 C ATOM 542 C TRP A 214 23.159 20.872 1.497 1.00 0.00 C ATOM 543 O TRP A 214 23.306 21.888 0.816 1.00 0.00 O ATOM 544 CB TRP A 214 21.138 21.434 2.883 1.00 0.00 C ATOM 545 CG TRP A 214 20.055 20.762 3.689 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.277 19.985 4.782 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.595 20.774 3.493 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.066 19.536 5.271 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.005 19.989 4.518 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.726 21.378 2.550 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.623 19.811 4.604 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.336 21.195 2.641 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.786 20.414 3.665 1.00 0.00 C ATOM 0 H TRP A 214 21.939 19.088 3.555 1.00 0.00 H new ATOM 0 HA TRP A 214 21.130 20.335 1.033 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.902 21.840 3.546 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.724 22.273 2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.246 19.755 5.201 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.969 18.939 6.093 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.136 21.984 1.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.203 19.208 5.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.686 21.661 1.915 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.716 20.279 3.728 1.00 0.00 H new