USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 16 GLN : amide:sc= -0.0618 K(o=-0.062,f=-1.3!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.339 X(o=0.34,f=-0.0097) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -1.561 13.635 1.100 1.00 0.00 N ATOM 213 CA GLN A 16 -2.672 12.697 0.926 1.00 0.00 C ATOM 214 C GLN A 16 -2.444 11.800 -0.306 1.00 0.00 C ATOM 215 O GLN A 16 -2.769 10.617 -0.260 1.00 0.00 O ATOM 216 CB GLN A 16 -3.995 13.485 0.832 1.00 0.00 C ATOM 217 CG GLN A 16 -5.232 12.638 1.180 1.00 0.00 C ATOM 218 CD GLN A 16 -5.695 12.746 2.637 1.00 0.00 C ATOM 219 OE1 GLN A 16 -5.263 13.568 3.431 1.00 0.00 O ATOM 220 NE2 GLN A 16 -6.632 11.912 3.043 1.00 0.00 N ATOM 0 HA GLN A 16 -2.729 12.034 1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.949 14.342 1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.105 13.879 -0.179 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.054 12.936 0.529 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.013 11.593 0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.009 11.216 2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.980 11.962 4.001 1.00 0.00 H new ATOM 229 N MET A 17 -1.824 12.320 -1.377 1.00 0.00 N ATOM 230 CA MET A 17 -1.489 11.596 -2.595 1.00 0.00 C ATOM 231 C MET A 17 -0.367 10.584 -2.359 1.00 0.00 C ATOM 232 O MET A 17 -0.455 9.443 -2.824 1.00 0.00 O ATOM 233 CB MET A 17 -1.062 12.607 -3.666 1.00 0.00 C ATOM 234 CG MET A 17 -2.256 13.086 -4.491 1.00 0.00 C ATOM 235 SD MET A 17 -2.456 12.172 -6.044 1.00 0.00 S ATOM 236 CE MET A 17 -4.210 12.459 -6.391 1.00 0.00 C ATOM 0 H MET A 17 -1.534 13.297 -1.411 1.00 0.00 H new ATOM 0 HA MET A 17 -2.367 11.040 -2.923 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.581 13.461 -3.190 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.323 12.151 -4.324 1.00 0.00 H new ATOM 0 HG2 MET A 17 -3.165 12.986 -3.897 1.00 0.00 H new ATOM 0 HG3 MET A 17 -2.135 14.146 -4.713 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.484 11.957 -7.319 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.812 12.063 -5.573 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.391 13.529 -6.490 1.00 0.00 H new ATOM 245 N ALA A 18 0.657 10.969 -1.584 1.00 0.00 N ATOM 246 CA ALA A 18 1.697 10.030 -1.190 1.00 0.00 C ATOM 247 C ALA A 18 1.135 8.890 -0.333 1.00 0.00 C ATOM 248 O ALA A 18 1.592 7.752 -0.425 1.00 0.00 O ATOM 249 CB ALA A 18 2.841 10.786 -0.496 1.00 0.00 C ATOM 0 H ALA A 18 0.780 11.916 -1.225 1.00 0.00 H new ATOM 0 HA ALA A 18 2.103 9.555 -2.083 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.618 10.080 -0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.260 11.522 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.458 11.293 0.390 1.00 0.00 H new ATOM 255 N ARG A 19 0.085 9.176 0.439 1.00 0.00 N ATOM 256 CA ARG A 19 -0.618 8.174 1.247 1.00 0.00 C ATOM 257 C ARG A 19 -1.645 7.363 0.456 1.00 0.00 C ATOM 258 O ARG A 19 -1.975 6.265 0.895 1.00 0.00 O ATOM 259 CB ARG A 19 -1.279 8.825 2.473 1.00 0.00 C ATOM 260 CG ARG A 19 -0.667 8.327 3.793 1.00 0.00 C ATOM 261 CD ARG A 19 -0.706 6.796 3.997 1.00 0.00 C ATOM 262 NE ARG A 19 -1.740 6.386 4.954 1.00 0.00 N ATOM 263 CZ ARG A 19 -3.028 6.180 4.718 1.00 0.00 C ATOM 264 NH1 ARG A 19 -3.550 6.247 3.512 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.822 5.882 5.724 1.00 0.00 N ATOM 0 H ARG A 19 -0.305 10.115 0.523 1.00 0.00 H new ATOM 0 HA ARG A 19 0.144 7.468 1.579 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.172 9.908 2.410 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.347 8.610 2.465 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.370 8.658 3.842 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.193 8.802 4.621 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.888 6.309 3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.267 6.454 4.349 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.431 6.242 5.915 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.957 6.465 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.547 6.081 3.378 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.444 5.812 6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.816 5.721 5.559 1.00 0.00 H new ATOM 279 N TYR A 20 -2.145 7.884 -0.664 1.00 0.00 N ATOM 280 CA TYR A 20 -3.033 7.200 -1.599 1.00 0.00 C ATOM 281 C TYR A 20 -2.272 6.119 -2.369 1.00 0.00 C ATOM 282 O TYR A 20 -2.639 4.953 -2.301 1.00 0.00 O ATOM 283 CB TYR A 20 -3.638 8.223 -2.568 1.00 0.00 C ATOM 284 CG TYR A 20 -4.497 7.617 -3.659 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.862 7.372 -3.438 1.00 0.00 C ATOM 286 CD2 TYR A 20 -3.909 7.276 -4.897 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.649 6.775 -4.442 1.00 0.00 C ATOM 288 CE2 TYR A 20 -4.686 6.671 -5.901 1.00 0.00 C ATOM 289 CZ TYR A 20 -6.053 6.414 -5.674 1.00 0.00 C ATOM 290 OH TYR A 20 -6.794 5.810 -6.640 1.00 0.00 O ATOM 0 H TYR A 20 -1.931 8.838 -0.956 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.835 6.716 -1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.240 8.932 -2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.830 8.790 -3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.311 7.643 -2.494 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.863 7.480 -5.073 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.700 6.594 -4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.235 6.404 -6.845 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.230 5.632 -7.421 1.00 0.00 H new ATOM 300 N TYR A 21 -1.206 6.501 -3.072 1.00 0.00 N ATOM 301 CA TYR A 21 -0.423 5.584 -3.894 1.00 0.00 C ATOM 302 C TYR A 21 0.164 4.413 -3.081 1.00 0.00 C ATOM 303 O TYR A 21 0.048 3.244 -3.467 1.00 0.00 O ATOM 304 CB TYR A 21 0.677 6.390 -4.590 1.00 0.00 C ATOM 305 CG TYR A 21 1.541 5.562 -5.519 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.086 5.263 -6.818 1.00 0.00 C ATOM 307 CD2 TYR A 21 2.789 5.089 -5.077 1.00 0.00 C ATOM 308 CE1 TYR A 21 1.893 4.508 -7.690 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.594 4.322 -5.942 1.00 0.00 C ATOM 310 CZ TYR A 21 3.153 4.038 -7.253 1.00 0.00 C ATOM 311 OH TYR A 21 3.953 3.325 -8.089 1.00 0.00 O ATOM 0 H TYR A 21 -0.861 7.461 -3.086 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.078 5.124 -4.634 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.218 7.199 -5.159 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.311 6.852 -3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.118 5.613 -7.145 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.130 5.313 -4.077 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.551 4.288 -8.690 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.550 3.951 -5.602 1.00 0.00 H new ATOM 0 HH TYR A 21 4.781 3.084 -7.623 1.00 0.00 H new ATOM 321 N SER A 22 0.750 4.712 -1.919 1.00 0.00 N ATOM 322 CA SER A 22 1.235 3.695 -0.982 1.00 0.00 C ATOM 323 C SER A 22 0.110 2.810 -0.448 1.00 0.00 C ATOM 324 O SER A 22 0.271 1.587 -0.371 1.00 0.00 O ATOM 325 CB SER A 22 1.985 4.358 0.176 1.00 0.00 C ATOM 326 OG SER A 22 3.337 4.534 -0.195 1.00 0.00 O ATOM 0 H SER A 22 0.902 5.669 -1.600 1.00 0.00 H new ATOM 0 HA SER A 22 1.917 3.048 -1.533 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.532 5.320 0.417 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.917 3.740 1.072 1.00 0.00 H new ATOM 0 HG SER A 22 3.825 4.960 0.540 1.00 0.00 H new ATOM 332 N ALA A 23 -1.047 3.402 -0.125 1.00 0.00 N ATOM 333 CA ALA A 23 -2.221 2.629 0.245 1.00 0.00 C ATOM 334 C ALA A 23 -2.723 1.760 -0.907 1.00 0.00 C ATOM 335 O ALA A 23 -3.096 0.633 -0.636 1.00 0.00 O ATOM 336 CB ALA A 23 -3.336 3.542 0.769 1.00 0.00 C ATOM 0 H ALA A 23 -1.187 4.412 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.922 1.956 1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.203 2.939 1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.982 4.082 1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.617 4.255 -0.006 1.00 0.00 H new ATOM 342 N LEU A 24 -2.700 2.215 -2.163 1.00 0.00 N ATOM 343 CA LEU A 24 -3.041 1.418 -3.340 1.00 0.00 C ATOM 344 C LEU A 24 -2.149 0.179 -3.413 1.00 0.00 C ATOM 345 O LEU A 24 -2.653 -0.928 -3.610 1.00 0.00 O ATOM 346 CB LEU A 24 -2.970 2.339 -4.580 1.00 0.00 C ATOM 347 CG LEU A 24 -2.770 1.647 -5.935 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.044 0.935 -6.383 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.316 2.643 -7.012 1.00 0.00 C ATOM 0 H LEU A 24 -2.437 3.173 -2.393 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.058 1.029 -3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.891 2.921 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.153 3.046 -4.434 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.984 0.903 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.873 0.454 -7.346 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.319 0.182 -5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.852 1.661 -6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.184 2.120 -7.959 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.071 3.421 -7.129 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.371 3.096 -6.713 1.00 0.00 H new ATOM 361 N ARG A 25 -0.829 0.334 -3.207 1.00 0.00 N ATOM 362 CA ARG A 25 0.095 -0.801 -3.170 1.00 0.00 C ATOM 363 C ARG A 25 -0.283 -1.784 -2.064 1.00 0.00 C ATOM 364 O ARG A 25 -0.461 -2.968 -2.352 1.00 0.00 O ATOM 365 CB ARG A 25 1.544 -0.311 -3.003 1.00 0.00 C ATOM 366 CG ARG A 25 2.580 -1.409 -3.284 1.00 0.00 C ATOM 367 CD ARG A 25 2.606 -1.790 -4.774 1.00 0.00 C ATOM 368 NE ARG A 25 3.861 -2.460 -5.142 1.00 0.00 N ATOM 369 CZ ARG A 25 4.106 -3.125 -6.265 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.185 -3.299 -7.185 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.297 -3.627 -6.482 1.00 0.00 N ATOM 0 H ARG A 25 -0.382 1.240 -3.064 1.00 0.00 H new ATOM 0 HA ARG A 25 0.021 -1.330 -4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.719 0.528 -3.677 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.682 0.061 -1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.568 -1.066 -2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.349 -2.290 -2.686 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.764 -2.446 -4.997 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.481 -0.893 -5.381 1.00 0.00 H new ATOM 0 HE ARG A 25 4.622 -2.409 -4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.249 -2.918 -7.048 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.406 -3.815 -8.037 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.035 -3.507 -5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.486 -4.138 -7.344 1.00 0.00 H new ATOM 385 N ARG A 26 -0.415 -1.307 -0.818 1.00 0.00 N ATOM 386 CA ARG A 26 -0.787 -2.172 0.306 1.00 0.00 C ATOM 387 C ARG A 26 -2.158 -2.805 0.092 1.00 0.00 C ATOM 388 O ARG A 26 -2.286 -3.998 0.315 1.00 0.00 O ATOM 389 CB ARG A 26 -0.737 -1.422 1.649 1.00 0.00 C ATOM 390 CG ARG A 26 -0.734 -2.425 2.826 1.00 0.00 C ATOM 391 CD ARG A 26 -1.959 -2.278 3.735 1.00 0.00 C ATOM 392 NE ARG A 26 -2.210 -3.495 4.534 1.00 0.00 N ATOM 393 CZ ARG A 26 -1.587 -3.898 5.635 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.624 -3.198 6.187 1.00 0.00 N ATOM 395 NH2 ARG A 26 -1.940 -5.021 6.220 1.00 0.00 N ATOM 0 H ARG A 26 -0.270 -0.329 -0.566 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.047 -2.971 0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.156 -0.799 1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.595 -0.755 1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.700 -3.441 2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.171 -2.282 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.813 -1.430 4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.836 -2.057 3.127 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.957 -4.103 4.197 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.333 -2.314 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.167 -3.538 7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.694 -5.585 5.828 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.460 -5.328 7.066 1.00 0.00 H new ATOM 409 N TYR A 27 -3.149 -2.044 -0.371 1.00 0.00 N ATOM 410 CA TYR A 27 -4.493 -2.502 -0.701 1.00 0.00 C ATOM 411 C TYR A 27 -4.448 -3.649 -1.702 1.00 0.00 C ATOM 412 O TYR A 27 -5.051 -4.681 -1.444 1.00 0.00 O ATOM 413 CB TYR A 27 -5.317 -1.320 -1.227 1.00 0.00 C ATOM 414 CG TYR A 27 -6.780 -1.603 -1.538 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.125 -2.334 -2.692 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.794 -1.098 -0.697 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.476 -2.601 -2.980 1.00 0.00 C ATOM 418 CE2 TYR A 27 -9.145 -1.358 -0.990 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.485 -2.128 -2.126 1.00 0.00 C ATOM 420 OH TYR A 27 -10.776 -2.452 -2.396 1.00 0.00 O ATOM 0 H TYR A 27 -3.028 -1.044 -0.533 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.974 -2.887 0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.273 -0.518 -0.491 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.840 -0.947 -2.134 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.351 -2.690 -3.356 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.533 -0.512 0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.737 -3.171 -3.859 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.922 -0.970 -0.348 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.362 -2.055 -1.718 1.00 0.00 H new ATOM 430 N ILE A 28 -3.712 -3.516 -2.814 1.00 0.00 N ATOM 431 CA ILE A 28 -3.569 -4.591 -3.797 1.00 0.00 C ATOM 432 C ILE A 28 -2.828 -5.796 -3.182 1.00 0.00 C ATOM 433 O ILE A 28 -3.315 -6.924 -3.273 1.00 0.00 O ATOM 434 CB ILE A 28 -2.894 -4.051 -5.080 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.846 -3.047 -5.772 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.513 -5.180 -6.071 1.00 0.00 C ATOM 437 CD1 ILE A 28 -3.186 -2.271 -6.920 1.00 0.00 C ATOM 0 H ILE A 28 -3.203 -2.665 -3.054 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.555 -4.955 -4.087 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.968 -3.558 -4.784 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.711 -3.586 -6.158 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.216 -2.339 -5.031 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.043 -4.746 -6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.817 -5.867 -5.590 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.411 -5.722 -6.368 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.911 -1.586 -7.360 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.338 -1.705 -6.536 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.841 -2.971 -7.681 1.00 0.00 H new ATOM 448 N ASN A 29 -1.710 -5.559 -2.487 1.00 0.00 N ATOM 449 CA ASN A 29 -0.940 -6.608 -1.805 1.00 0.00 C ATOM 450 C ASN A 29 -1.701 -7.238 -0.607 1.00 0.00 C ATOM 451 O ASN A 29 -1.276 -8.268 -0.081 1.00 0.00 O ATOM 452 CB ASN A 29 0.417 -6.007 -1.383 1.00 0.00 C ATOM 453 CG ASN A 29 1.532 -7.034 -1.248 1.00 0.00 C ATOM 454 OD1 ASN A 29 2.496 -7.045 -2.007 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.466 -7.917 -0.275 1.00 0.00 N ATOM 0 H ASN A 29 -1.310 -4.627 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.780 -7.437 -2.495 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.714 -5.257 -2.116 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.294 -5.491 -0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.212 -8.602 -0.157 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.669 -7.916 0.361 1.00 0.00 H new ATOM 462 N MET A 30 -2.806 -6.635 -0.171 1.00 0.00 N ATOM 463 CA MET A 30 -3.666 -7.083 0.930 1.00 0.00 C ATOM 464 C MET A 30 -4.972 -7.692 0.413 1.00 0.00 C ATOM 465 O MET A 30 -5.498 -8.586 1.071 1.00 0.00 O ATOM 466 CB MET A 30 -3.934 -5.907 1.880 1.00 0.00 C ATOM 467 CG MET A 30 -4.772 -6.314 3.085 1.00 0.00 C ATOM 468 SD MET A 30 -5.238 -4.953 4.186 1.00 0.00 S ATOM 469 CE MET A 30 -7.043 -5.173 4.137 1.00 0.00 C ATOM 0 H MET A 30 -3.146 -5.773 -0.598 1.00 0.00 H new ATOM 0 HA MET A 30 -3.150 -7.871 1.479 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.984 -5.497 2.223 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.446 -5.113 1.336 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.680 -6.801 2.730 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.217 -7.054 3.661 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.519 -4.418 4.763 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.395 -5.068 3.111 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.299 -6.165 4.508 1.00 0.00 H new