USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 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 Single : A 194 GLN : amide:sc= -2.99! C(o=-3!,f=-4.3!) USER MOD Single : A 197 THR OG1 : rot -102:sc= 1.55 USER MOD Single : A 203 TYR OH : rot -110:sc= -0.362 USER MOD Single : A 204 TYR OH : rot 180:sc= 0 USER MOD Single : A 206 ASN : amide:sc= -5.49! C(o=-5.5!,f=-9.4!) USER MOD Single : A 207 HIS : no HD1:sc= -0.0174 X(o=-0.017,f=-0.26) USER MOD Single : A 208 LYS NZ :NH3+ -144:sc= -1.99! (180deg=-3.33!) USER MOD Single : A 209 ASN : amide:sc= -0.0657! K(o=-0.066!,f=-1.3) USER MOD Single : A 210 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 211 THR OG1 : rot 180:sc= 0 USER MOD Single : A 212 THR OG1 : rot 18:sc= 0.101! USER MOD Single : A 213 SER OG : rot -10:sc= 0.881! USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.071 8.540 -7.155 1.00 0.00 N ATOM 176 CA GLY A 191 24.935 8.581 -5.689 1.00 0.00 C ATOM 177 C GLY A 191 24.773 10.015 -5.204 1.00 0.00 C ATOM 178 O GLY A 191 24.894 10.296 -4.010 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.073 7.988 -5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.813 8.132 -5.225 1.00 0.00 H new ATOM 182 N TRP A 192 24.498 10.915 -6.142 1.00 0.00 N ATOM 183 CA TRP A 192 24.326 12.324 -5.824 1.00 0.00 C ATOM 184 C TRP A 192 23.532 13.011 -6.929 1.00 0.00 C ATOM 185 O TRP A 192 24.108 13.610 -7.837 1.00 0.00 O ATOM 186 CB TRP A 192 25.698 12.990 -5.686 1.00 0.00 C ATOM 187 CG TRP A 192 26.394 12.459 -4.475 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.370 11.521 -4.486 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.189 12.821 -3.078 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.779 11.290 -3.184 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.080 12.065 -2.281 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.325 13.724 -2.434 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.113 12.202 -0.891 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.354 13.863 -1.038 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.247 13.104 -0.268 1.00 0.00 C ATOM 0 H TRP A 192 24.390 10.691 -7.131 1.00 0.00 H new ATOM 0 HA TRP A 192 23.782 12.415 -4.884 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.298 12.798 -6.576 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.582 14.071 -5.607 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.764 11.033 -5.365 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.509 10.627 -2.923 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.634 14.315 -3.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.803 11.615 -0.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.685 14.559 -0.554 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.265 13.217 0.806 1.00 0.00 H new ATOM 206 N GLU A 193 22.203 12.921 -6.845 1.00 0.00 N ATOM 207 CA GLU A 193 21.322 13.545 -7.852 1.00 0.00 C ATOM 208 C GLU A 193 20.459 14.623 -7.195 1.00 0.00 C ATOM 209 O GLU A 193 19.754 14.358 -6.227 1.00 0.00 O ATOM 210 CB GLU A 193 20.422 12.488 -8.529 1.00 0.00 C ATOM 211 CG GLU A 193 19.605 13.137 -9.656 1.00 0.00 C ATOM 212 CD GLU A 193 20.524 13.493 -10.819 1.00 0.00 C ATOM 213 OE1 GLU A 193 21.676 13.096 -10.780 1.00 0.00 O ATOM 214 OE2 GLU A 193 20.063 14.161 -11.730 1.00 0.00 O ATOM 0 H GLU A 193 21.710 12.428 -6.100 1.00 0.00 H new ATOM 0 HA GLU A 193 21.948 14.002 -8.618 1.00 0.00 H new ATOM 0 HB2 GLU A 193 21.034 11.681 -8.931 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.752 12.044 -7.793 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.825 12.454 -9.992 1.00 0.00 H new ATOM 0 HG3 GLU A 193 19.106 14.033 -9.287 1.00 0.00 H new ATOM 221 N GLN A 194 20.526 15.842 -7.728 1.00 0.00 N ATOM 222 CA GLN A 194 19.752 16.961 -7.176 1.00 0.00 C ATOM 223 C GLN A 194 18.264 16.834 -7.503 1.00 0.00 C ATOM 224 O GLN A 194 17.887 16.405 -8.592 1.00 0.00 O ATOM 225 CB GLN A 194 20.302 18.308 -7.699 1.00 0.00 C ATOM 226 CG GLN A 194 19.651 18.699 -9.041 1.00 0.00 C ATOM 227 CD GLN A 194 18.302 19.375 -8.806 1.00 0.00 C ATOM 228 OE1 GLN A 194 18.196 20.292 -7.992 1.00 0.00 O ATOM 229 NE2 GLN A 194 17.257 18.971 -9.478 1.00 0.00 N ATOM 0 H GLN A 194 21.102 16.082 -8.535 1.00 0.00 H new ATOM 0 HA GLN A 194 19.858 16.931 -6.092 1.00 0.00 H new ATOM 0 HB2 GLN A 194 20.117 19.089 -6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 194 21.383 18.238 -7.824 1.00 0.00 H new ATOM 0 HG2 GLN A 194 20.311 19.372 -9.589 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.516 17.811 -9.659 1.00 0.00 H new ATOM 0 HE21 GLN A 194 17.347 18.211 -10.152 1.00 0.00 H new ATOM 0 HE22 GLN A 194 16.351 19.416 -9.328 1.00 0.00 H new ATOM 238 N ALA A 195 17.424 17.230 -6.549 1.00 0.00 N ATOM 239 CA ALA A 195 15.976 17.172 -6.757 1.00 0.00 C ATOM 240 C ALA A 195 15.221 17.936 -5.666 1.00 0.00 C ATOM 241 O ALA A 195 15.769 18.240 -4.606 1.00 0.00 O ATOM 242 CB ALA A 195 15.497 15.708 -6.818 1.00 0.00 C ATOM 0 H ALA A 195 17.713 17.589 -5.639 1.00 0.00 H new ATOM 0 HA ALA A 195 15.759 17.653 -7.711 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.418 15.684 -6.973 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.993 15.197 -7.643 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.740 15.206 -5.881 1.00 0.00 H new ATOM 248 N ILE A 196 13.956 18.248 -5.953 1.00 0.00 N ATOM 249 CA ILE A 196 13.102 18.982 -5.014 1.00 0.00 C ATOM 250 C ILE A 196 12.299 18.016 -4.118 1.00 0.00 C ATOM 251 O ILE A 196 11.790 17.003 -4.596 1.00 0.00 O ATOM 252 CB ILE A 196 12.141 19.917 -5.813 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.748 19.289 -6.032 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.729 20.235 -7.196 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.829 17.970 -6.825 1.00 0.00 C ATOM 0 H ILE A 196 13.498 18.003 -6.831 1.00 0.00 H new ATOM 0 HA ILE A 196 13.734 19.584 -4.361 1.00 0.00 H new ATOM 0 HB ILE A 196 12.032 20.821 -5.213 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.278 19.103 -5.066 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.112 19.995 -6.566 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.047 20.888 -7.740 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.691 20.734 -7.077 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.868 19.309 -7.754 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.827 17.562 -6.956 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.275 18.159 -7.802 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.443 17.254 -6.279 1.00 0.00 H new ATOM 267 N THR A 197 12.162 18.343 -2.824 1.00 0.00 N ATOM 268 CA THR A 197 11.387 17.501 -1.908 1.00 0.00 C ATOM 269 C THR A 197 9.897 17.855 -2.055 1.00 0.00 C ATOM 270 O THR A 197 9.552 18.745 -2.833 1.00 0.00 O ATOM 271 CB THR A 197 11.891 17.739 -0.450 1.00 0.00 C ATOM 272 OG1 THR A 197 12.931 18.705 -0.485 1.00 0.00 O ATOM 273 CG2 THR A 197 12.447 16.447 0.210 1.00 0.00 C ATOM 0 H THR A 197 12.572 19.173 -2.395 1.00 0.00 H new ATOM 0 HA THR A 197 11.516 16.445 -2.144 1.00 0.00 H new ATOM 0 HB THR A 197 11.040 18.076 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.798 18.255 -0.404 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.783 16.671 1.222 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.663 15.691 0.247 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.286 16.071 -0.376 1.00 0.00 H new ATOM 281 N PRO A 198 9.009 17.191 -1.350 1.00 0.00 N ATOM 282 CA PRO A 198 7.546 17.476 -1.455 1.00 0.00 C ATOM 283 C PRO A 198 7.217 18.911 -1.038 1.00 0.00 C ATOM 284 O PRO A 198 6.162 19.443 -1.381 1.00 0.00 O ATOM 285 CB PRO A 198 6.896 16.447 -0.508 1.00 0.00 C ATOM 286 CG PRO A 198 7.932 15.382 -0.329 1.00 0.00 C ATOM 287 CD PRO A 198 9.271 16.107 -0.389 1.00 0.00 C ATOM 0 HA PRO A 198 7.180 17.391 -2.478 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.628 16.902 0.446 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.980 16.040 -0.936 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.806 14.867 0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.859 14.627 -1.112 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.566 16.493 0.587 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.072 15.450 -0.728 1.00 0.00 H new ATOM 295 N GLU A 199 8.136 19.531 -0.303 1.00 0.00 N ATOM 296 CA GLU A 199 7.934 20.916 0.150 1.00 0.00 C ATOM 297 C GLU A 199 8.330 21.888 -0.960 1.00 0.00 C ATOM 298 O GLU A 199 8.058 23.085 -0.877 1.00 0.00 O ATOM 299 CB GLU A 199 8.765 21.201 1.417 1.00 0.00 C ATOM 300 CG GLU A 199 8.082 20.618 2.668 1.00 0.00 C ATOM 301 CD GLU A 199 8.313 19.110 2.734 1.00 0.00 C ATOM 302 OE1 GLU A 199 8.879 18.577 1.793 1.00 0.00 O ATOM 303 OE2 GLU A 199 7.927 18.513 3.726 1.00 0.00 O ATOM 0 H GLU A 199 9.017 19.110 -0.009 1.00 0.00 H new ATOM 0 HA GLU A 199 6.879 21.052 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 199 9.760 20.770 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 199 8.894 22.277 1.537 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.479 21.095 3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.013 20.830 2.641 1.00 0.00 H new ATOM 310 N GLY A 200 8.971 21.359 -1.999 1.00 0.00 N ATOM 311 CA GLY A 200 9.399 22.190 -3.128 1.00 0.00 C ATOM 312 C GLY A 200 10.770 22.818 -2.865 1.00 0.00 C ATOM 313 O GLY A 200 11.247 23.618 -3.671 1.00 0.00 O ATOM 0 H GLY A 200 9.205 20.370 -2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.441 21.584 -4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.664 22.975 -3.304 1.00 0.00 H new ATOM 317 N GLU A 201 11.413 22.454 -1.746 1.00 0.00 N ATOM 318 CA GLU A 201 12.733 23.000 -1.430 1.00 0.00 C ATOM 319 C GLU A 201 13.816 22.189 -2.129 1.00 0.00 C ATOM 320 O GLU A 201 13.922 20.980 -1.928 1.00 0.00 O ATOM 321 CB GLU A 201 12.966 22.960 0.085 1.00 0.00 C ATOM 322 CG GLU A 201 12.037 23.959 0.777 1.00 0.00 C ATOM 323 CD GLU A 201 12.423 25.384 0.394 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.557 25.578 -0.013 1.00 0.00 O ATOM 325 OE2 GLU A 201 11.580 26.259 0.503 1.00 0.00 O ATOM 0 H GLU A 201 11.046 21.796 -1.058 1.00 0.00 H new ATOM 0 HA GLU A 201 12.776 24.032 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.782 21.955 0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 201 14.005 23.200 0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 201 11.003 23.765 0.491 1.00 0.00 H new ATOM 0 HG3 GLU A 201 12.098 23.835 1.858 1.00 0.00 H new ATOM 332 N ILE A 202 14.618 22.853 -2.957 1.00 0.00 N ATOM 333 CA ILE A 202 15.680 22.158 -3.675 1.00 0.00 C ATOM 334 C ILE A 202 16.749 21.700 -2.693 1.00 0.00 C ATOM 335 O ILE A 202 17.218 22.462 -1.848 1.00 0.00 O ATOM 336 CB ILE A 202 16.242 23.061 -4.821 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.482 22.232 -6.116 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.563 23.730 -4.401 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.401 23.138 -7.345 1.00 0.00 C ATOM 0 H ILE A 202 14.555 23.854 -3.145 1.00 0.00 H new ATOM 0 HA ILE A 202 15.284 21.263 -4.155 1.00 0.00 H new ATOM 0 HB ILE A 202 15.497 23.832 -5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.459 21.751 -6.073 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.739 21.438 -6.191 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.931 24.352 -5.217 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.393 24.350 -3.520 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.301 22.963 -4.168 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.571 22.547 -8.245 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.414 23.598 -7.394 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.161 23.916 -7.274 1.00 0.00 H new ATOM 351 N TYR A 203 17.106 20.426 -2.813 1.00 0.00 N ATOM 352 CA TYR A 203 18.101 19.823 -1.933 1.00 0.00 C ATOM 353 C TYR A 203 18.803 18.681 -2.675 1.00 0.00 C ATOM 354 O TYR A 203 18.389 18.307 -3.772 1.00 0.00 O ATOM 355 CB TYR A 203 17.438 19.355 -0.607 1.00 0.00 C ATOM 356 CG TYR A 203 16.668 18.055 -0.773 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.456 18.023 -1.484 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.155 16.880 -0.187 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.753 16.823 -1.621 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.448 15.680 -0.316 1.00 0.00 C ATOM 361 CZ TYR A 203 15.250 15.649 -1.040 1.00 0.00 C ATOM 362 OH TYR A 203 14.550 14.466 -1.166 1.00 0.00 O ATOM 0 H TYR A 203 16.721 19.790 -3.512 1.00 0.00 H new ATOM 0 HA TYR A 203 18.857 20.559 -1.660 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.207 19.224 0.154 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.762 20.131 -0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.067 18.928 -1.926 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.082 16.901 0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.826 16.801 -2.175 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.826 14.778 0.142 1.00 0.00 H new ATOM 0 HH TYR A 203 14.174 14.214 -0.297 1.00 0.00 H new ATOM 372 N TYR A 204 19.895 18.162 -2.110 1.00 0.00 N ATOM 373 CA TYR A 204 20.668 17.102 -2.772 1.00 0.00 C ATOM 374 C TYR A 204 20.384 15.736 -2.125 1.00 0.00 C ATOM 375 O TYR A 204 20.174 15.654 -0.915 1.00 0.00 O ATOM 376 CB TYR A 204 22.166 17.467 -2.665 1.00 0.00 C ATOM 377 CG TYR A 204 22.573 18.411 -3.792 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.847 19.592 -4.050 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.696 18.106 -4.577 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.249 20.452 -5.080 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.092 18.969 -5.606 1.00 0.00 C ATOM 382 CZ TYR A 204 23.369 20.139 -5.857 1.00 0.00 C ATOM 383 OH TYR A 204 23.759 20.987 -6.875 1.00 0.00 O ATOM 0 H TYR A 204 20.264 18.453 -1.205 1.00 0.00 H new ATOM 0 HA TYR A 204 20.380 17.025 -3.820 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.363 17.937 -1.701 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.770 16.561 -2.707 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.980 19.834 -3.453 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.256 17.203 -4.387 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.694 21.358 -5.274 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.957 18.731 -6.207 1.00 0.00 H new ATOM 0 HH TYR A 204 24.555 20.624 -7.316 1.00 0.00 H new ATOM 393 N ILE A 205 20.350 14.662 -2.943 1.00 0.00 N ATOM 394 CA ILE A 205 20.053 13.318 -2.437 1.00 0.00 C ATOM 395 C ILE A 205 21.290 12.427 -2.455 1.00 0.00 C ATOM 396 O ILE A 205 21.948 12.278 -3.483 1.00 0.00 O ATOM 397 CB ILE A 205 18.990 12.651 -3.331 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.908 13.673 -3.721 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.350 11.481 -2.580 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.732 12.967 -4.419 1.00 0.00 C ATOM 0 H ILE A 205 20.524 14.705 -3.947 1.00 0.00 H new ATOM 0 HA ILE A 205 19.699 13.428 -1.412 1.00 0.00 H new ATOM 0 HB ILE A 205 19.469 12.282 -4.238 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.552 14.193 -2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.333 14.427 -4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.598 11.010 -3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.117 10.751 -2.323 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.878 11.848 -1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.974 13.703 -4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.090 12.468 -5.319 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.298 12.230 -3.744 1.00 0.00 H new ATOM 412 N ASN A 206 21.563 11.796 -1.313 1.00 0.00 N ATOM 413 CA ASN A 206 22.694 10.868 -1.201 1.00 0.00 C ATOM 414 C ASN A 206 22.152 9.441 -1.186 1.00 0.00 C ATOM 415 O ASN A 206 21.658 8.973 -0.160 1.00 0.00 O ATOM 416 CB ASN A 206 23.496 11.117 0.088 1.00 0.00 C ATOM 417 CG ASN A 206 24.774 10.287 0.062 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.402 10.144 -0.987 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.196 9.724 1.162 1.00 0.00 N ATOM 0 H ASN A 206 21.022 11.908 -0.456 1.00 0.00 H new ATOM 0 HA ASN A 206 23.360 11.023 -2.050 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.739 12.176 0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.896 10.853 0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.048 9.164 1.154 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.673 9.844 2.030 1.00 0.00 H new ATOM 426 N HIS A 207 22.233 8.747 -2.323 1.00 0.00 N ATOM 427 CA HIS A 207 21.726 7.376 -2.396 1.00 0.00 C ATOM 428 C HIS A 207 22.780 6.397 -1.900 1.00 0.00 C ATOM 429 O HIS A 207 22.673 5.191 -2.115 1.00 0.00 O ATOM 430 CB HIS A 207 21.334 7.020 -3.831 1.00 0.00 C ATOM 431 CG HIS A 207 20.223 7.922 -4.295 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.887 7.621 -4.079 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.234 9.118 -4.968 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.156 8.615 -4.616 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.928 9.553 -5.170 1.00 0.00 N ATOM 0 H HIS A 207 22.636 9.103 -3.190 1.00 0.00 H new ATOM 0 HA HIS A 207 20.842 7.308 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.197 7.122 -4.489 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.015 5.979 -3.883 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.121 9.642 -5.292 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.077 8.650 -4.601 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.625 10.406 -5.641 1.00 0.00 H new ATOM 443 N LYS A 208 23.795 6.929 -1.225 1.00 0.00 N ATOM 444 CA LYS A 208 24.868 6.098 -0.686 1.00 0.00 C ATOM 445 C LYS A 208 24.492 5.595 0.702 1.00 0.00 C ATOM 446 O LYS A 208 25.176 4.746 1.273 1.00 0.00 O ATOM 447 CB LYS A 208 26.172 6.898 -0.612 1.00 0.00 C ATOM 448 CG LYS A 208 26.707 7.154 -2.027 1.00 0.00 C ATOM 449 CD LYS A 208 27.997 7.971 -1.936 1.00 0.00 C ATOM 450 CE LYS A 208 28.521 8.268 -3.343 1.00 0.00 C ATOM 451 NZ LYS A 208 29.759 9.091 -3.245 1.00 0.00 N ATOM 0 H LYS A 208 23.897 7.927 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 208 25.014 5.244 -1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.999 7.846 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.912 6.351 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.896 6.208 -2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.964 7.689 -2.618 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.811 8.903 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.747 7.422 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.731 7.337 -3.869 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.764 8.797 -3.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.786 9.772 -4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.764 9.604 -2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.593 8.471 -3.296 1.00 0.00 H new ATOM 465 N ASN A 209 23.393 6.122 1.233 1.00 0.00 N ATOM 466 CA ASN A 209 22.923 5.718 2.555 1.00 0.00 C ATOM 467 C ASN A 209 21.456 6.103 2.741 1.00 0.00 C ATOM 468 O ASN A 209 20.921 6.012 3.844 1.00 0.00 O ATOM 469 CB ASN A 209 23.777 6.390 3.640 1.00 0.00 C ATOM 470 CG ASN A 209 23.660 5.630 4.964 1.00 0.00 C ATOM 471 OD1 ASN A 209 24.633 5.022 5.410 1.00 0.00 O ATOM 472 ND2 ASN A 209 22.530 5.624 5.625 1.00 0.00 N ATOM 0 H ASN A 209 22.814 6.825 0.773 1.00 0.00 H new ATOM 0 HA ASN A 209 23.015 4.635 2.641 1.00 0.00 H new ATOM 0 HB2 ASN A 209 24.819 6.421 3.323 1.00 0.00 H new ATOM 0 HB3 ASN A 209 23.455 7.422 3.777 1.00 0.00 H new ATOM 0 HD21 ASN A 209 22.458 5.117 6.507 1.00 0.00 H new ATOM 0 HD22 ASN A 209 21.722 6.127 5.258 1.00 0.00 H new ATOM 479 N LYS A 210 20.816 6.543 1.658 1.00 0.00 N ATOM 480 CA LYS A 210 19.412 6.948 1.722 1.00 0.00 C ATOM 481 C LYS A 210 19.237 8.076 2.733 1.00 0.00 C ATOM 482 O LYS A 210 18.454 7.962 3.677 1.00 0.00 O ATOM 483 CB LYS A 210 18.534 5.758 2.131 1.00 0.00 C ATOM 484 CG LYS A 210 18.765 4.562 1.195 1.00 0.00 C ATOM 485 CD LYS A 210 18.124 4.807 -0.178 1.00 0.00 C ATOM 486 CE LYS A 210 18.314 3.561 -1.047 1.00 0.00 C ATOM 487 NZ LYS A 210 17.703 3.790 -2.387 1.00 0.00 N ATOM 0 H LYS A 210 21.242 6.628 0.735 1.00 0.00 H new ATOM 0 HA LYS A 210 19.108 7.296 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.759 5.470 3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.484 6.049 2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.835 4.390 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.345 3.660 1.641 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.063 5.028 -0.064 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.580 5.673 -0.657 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.376 3.337 -1.153 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.853 2.697 -0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 17.832 2.943 -2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 16.687 3.983 -2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.163 4.604 -2.844 1.00 0.00 H new ATOM 501 N THR A 211 19.976 9.168 2.530 1.00 0.00 N ATOM 502 CA THR A 211 19.904 10.323 3.429 1.00 0.00 C ATOM 503 C THR A 211 19.751 11.617 2.637 1.00 0.00 C ATOM 504 O THR A 211 19.976 11.652 1.427 1.00 0.00 O ATOM 505 CB THR A 211 21.170 10.402 4.288 1.00 0.00 C ATOM 506 OG1 THR A 211 22.289 10.679 3.457 1.00 0.00 O ATOM 507 CG2 THR A 211 21.387 9.075 5.017 1.00 0.00 C ATOM 0 H THR A 211 20.629 9.278 1.754 1.00 0.00 H new ATOM 0 HA THR A 211 19.033 10.197 4.072 1.00 0.00 H new ATOM 0 HB THR A 211 21.057 11.198 5.024 1.00 0.00 H new ATOM 0 HG1 THR A 211 23.099 10.731 4.006 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.289 9.138 5.626 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.530 8.868 5.658 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.497 8.273 4.287 1.00 0.00 H new ATOM 515 N THR A 212 19.368 12.681 3.339 1.00 0.00 N ATOM 516 CA THR A 212 19.183 13.997 2.717 1.00 0.00 C ATOM 517 C THR A 212 20.337 14.919 3.117 1.00 0.00 C ATOM 518 O THR A 212 20.743 14.927 4.280 1.00 0.00 O ATOM 519 CB THR A 212 17.859 14.597 3.199 1.00 0.00 C ATOM 520 OG1 THR A 212 17.940 14.867 4.591 1.00 0.00 O ATOM 521 CG2 THR A 212 16.727 13.604 2.936 1.00 0.00 C ATOM 0 H THR A 212 19.179 12.661 4.341 1.00 0.00 H new ATOM 0 HA THR A 212 19.166 13.891 1.632 1.00 0.00 H new ATOM 0 HB THR A 212 17.662 15.525 2.662 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.880 14.876 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.783 14.029 3.278 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.665 13.397 1.868 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.924 12.677 3.474 1.00 0.00 H new ATOM 529 N SER A 213 20.882 15.692 2.163 1.00 0.00 N ATOM 530 CA SER A 213 22.005 16.594 2.473 1.00 0.00 C ATOM 531 C SER A 213 21.777 17.981 1.845 1.00 0.00 C ATOM 532 O SER A 213 21.558 18.088 0.639 1.00 0.00 O ATOM 533 CB SER A 213 23.308 15.992 1.925 1.00 0.00 C ATOM 534 OG SER A 213 23.427 16.304 0.543 1.00 0.00 O ATOM 0 H SER A 213 20.572 15.712 1.191 1.00 0.00 H new ATOM 0 HA SER A 213 22.074 16.708 3.555 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.163 16.387 2.473 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.310 14.911 2.067 1.00 0.00 H new ATOM 0 HG SER A 213 22.584 16.684 0.220 1.00 0.00 H new ATOM 540 N TRP A 214 21.833 19.045 2.666 1.00 0.00 N ATOM 541 CA TRP A 214 21.635 20.414 2.162 1.00 0.00 C ATOM 542 C TRP A 214 22.987 21.104 1.951 1.00 0.00 C ATOM 543 O TRP A 214 23.094 22.322 2.095 1.00 0.00 O ATOM 544 CB TRP A 214 20.791 21.243 3.150 1.00 0.00 C ATOM 545 CG TRP A 214 19.695 20.379 3.722 1.00 0.00 C ATOM 546 CD1 TRP A 214 19.884 19.421 4.666 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.255 20.364 3.412 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.670 18.833 4.959 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.640 19.371 4.218 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.421 21.099 2.530 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.269 19.115 4.154 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.040 20.836 2.469 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.469 19.848 3.278 1.00 0.00 C ATOM 0 H TRP A 214 22.011 18.985 3.668 1.00 0.00 H new ATOM 0 HA TRP A 214 21.107 20.349 1.211 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.422 21.627 3.952 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.361 22.106 2.642 1.00 0.00 H new ATOM 0 HD1 TRP A 214 20.831 19.161 5.115 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.549 18.087 5.644 1.00 0.00 H new ATOM 0 HE3 TRP A 214 17.849 21.866 1.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 15.830 18.353 4.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.416 21.401 1.792 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.408 19.653 3.224 1.00 0.00 H new