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= -0.26 K(o=-0.26,f=-2.5!) 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 -20:sc= 0.193 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -0.901 13.806 1.008 1.00 0.00 N ATOM 213 CA GLN A 16 -1.976 12.818 0.938 1.00 0.00 C ATOM 214 C GLN A 16 -1.922 11.997 -0.356 1.00 0.00 C ATOM 215 O GLN A 16 -2.356 10.850 -0.376 1.00 0.00 O ATOM 216 CB GLN A 16 -3.317 13.537 1.128 1.00 0.00 C ATOM 217 CG GLN A 16 -4.506 12.619 1.457 1.00 0.00 C ATOM 218 CD GLN A 16 -4.472 12.094 2.885 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.534 11.435 3.324 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.494 12.355 3.678 1.00 0.00 N ATOM 0 HA GLN A 16 -1.852 12.091 1.740 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.210 14.268 1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.547 14.092 0.218 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.435 13.166 1.298 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.510 11.776 0.766 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.282 12.901 3.331 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.495 12.011 4.638 1.00 0.00 H new ATOM 229 N MET A 17 -1.336 12.532 -1.438 1.00 0.00 N ATOM 230 CA MET A 17 -1.132 11.832 -2.704 1.00 0.00 C ATOM 231 C MET A 17 -0.153 10.676 -2.562 1.00 0.00 C ATOM 232 O MET A 17 -0.450 9.557 -2.990 1.00 0.00 O ATOM 233 CB MET A 17 -0.627 12.840 -3.747 1.00 0.00 C ATOM 234 CG MET A 17 -1.797 13.407 -4.559 1.00 0.00 C ATOM 235 SD MET A 17 -1.913 12.805 -6.259 1.00 0.00 S ATOM 236 CE MET A 17 -0.950 14.071 -7.127 1.00 0.00 C ATOM 0 H MET A 17 -0.984 13.489 -1.451 1.00 0.00 H new ATOM 0 HA MET A 17 -2.082 11.404 -3.024 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.096 13.651 -3.249 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.085 12.355 -4.415 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.727 13.170 -4.042 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.712 14.493 -4.580 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.926 13.843 -8.193 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.411 15.047 -6.975 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.067 14.086 -6.736 1.00 0.00 H new ATOM 245 N ALA A 18 0.979 10.915 -1.878 1.00 0.00 N ATOM 246 CA ALA A 18 1.927 9.860 -1.575 1.00 0.00 C ATOM 247 C ALA A 18 1.298 8.767 -0.701 1.00 0.00 C ATOM 248 O ALA A 18 1.710 7.610 -0.780 1.00 0.00 O ATOM 249 CB ALA A 18 3.173 10.481 -0.926 1.00 0.00 C ATOM 0 H ALA A 18 1.249 11.835 -1.530 1.00 0.00 H new ATOM 0 HA ALA A 18 2.225 9.365 -2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.892 9.696 -0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.625 11.195 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.888 10.994 -0.008 1.00 0.00 H new ATOM 255 N ARG A 19 0.261 9.120 0.071 1.00 0.00 N ATOM 256 CA ARG A 19 -0.470 8.190 0.935 1.00 0.00 C ATOM 257 C ARG A 19 -1.528 7.396 0.184 1.00 0.00 C ATOM 258 O ARG A 19 -1.597 6.189 0.344 1.00 0.00 O ATOM 259 CB ARG A 19 -1.081 8.951 2.118 1.00 0.00 C ATOM 260 CG ARG A 19 -0.771 8.243 3.448 1.00 0.00 C ATOM 261 CD ARG A 19 -0.656 9.300 4.542 1.00 0.00 C ATOM 262 NE ARG A 19 -0.669 8.687 5.878 1.00 0.00 N ATOM 263 CZ ARG A 19 -0.481 9.334 7.018 1.00 0.00 C ATOM 264 NH1 ARG A 19 -0.259 10.626 7.042 1.00 0.00 N ATOM 265 NH2 ARG A 19 -0.512 8.686 8.157 1.00 0.00 N ATOM 0 H ARG A 19 -0.097 10.074 0.112 1.00 0.00 H new ATOM 0 HA ARG A 19 0.245 7.458 1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.688 9.968 2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.160 9.029 1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.559 7.530 3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.157 7.677 3.369 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.265 9.867 4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.481 10.007 4.456 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.836 7.682 5.931 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.228 11.154 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.117 11.103 7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.681 7.680 8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.367 9.188 9.033 1.00 0.00 H new ATOM 279 N TYR A 20 -2.320 8.051 -0.675 1.00 0.00 N ATOM 280 CA TYR A 20 -3.297 7.418 -1.547 1.00 0.00 C ATOM 281 C TYR A 20 -2.663 6.293 -2.368 1.00 0.00 C ATOM 282 O TYR A 20 -3.173 5.172 -2.401 1.00 0.00 O ATOM 283 CB TYR A 20 -3.897 8.501 -2.459 1.00 0.00 C ATOM 284 CG TYR A 20 -5.232 9.052 -1.998 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.317 8.169 -1.822 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.403 10.434 -1.783 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.578 8.668 -1.444 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.661 10.933 -1.393 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.751 10.049 -1.229 1.00 0.00 C ATOM 290 OH TYR A 20 -8.982 10.532 -0.902 1.00 0.00 O ATOM 0 H TYR A 20 -2.292 9.065 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.084 6.961 -0.947 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.187 9.325 -2.537 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.017 8.087 -3.460 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.181 7.109 -1.977 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.571 11.109 -1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.412 7.993 -1.319 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.792 11.991 -1.219 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.932 11.504 -0.787 1.00 0.00 H new ATOM 300 N TYR A 21 -1.517 6.587 -2.992 1.00 0.00 N ATOM 301 CA TYR A 21 -0.767 5.620 -3.782 1.00 0.00 C ATOM 302 C TYR A 21 -0.159 4.504 -2.923 1.00 0.00 C ATOM 303 O TYR A 21 -0.256 3.325 -3.277 1.00 0.00 O ATOM 304 CB TYR A 21 0.310 6.382 -4.558 1.00 0.00 C ATOM 305 CG TYR A 21 0.812 5.645 -5.778 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.746 4.610 -5.662 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.334 6.020 -7.053 1.00 0.00 C ATOM 308 CE1 TYR A 21 2.236 3.958 -6.805 1.00 0.00 C ATOM 309 CE2 TYR A 21 0.827 5.378 -8.204 1.00 0.00 C ATOM 310 CZ TYR A 21 1.791 4.356 -8.080 1.00 0.00 C ATOM 311 OH TYR A 21 2.313 3.763 -9.184 1.00 0.00 O ATOM 0 H TYR A 21 -1.086 7.511 -2.959 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.445 5.117 -4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.091 7.348 -4.866 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.151 6.583 -3.894 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.093 4.310 -4.684 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.409 6.799 -7.144 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.951 3.155 -6.706 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.468 5.667 -9.181 1.00 0.00 H new ATOM 0 HH TYR A 21 1.902 4.147 -9.987 1.00 0.00 H new ATOM 321 N SER A 22 0.458 4.844 -1.777 1.00 0.00 N ATOM 322 CA SER A 22 1.047 3.847 -0.878 1.00 0.00 C ATOM 323 C SER A 22 -0.016 2.916 -0.278 1.00 0.00 C ATOM 324 O SER A 22 0.211 1.704 -0.167 1.00 0.00 O ATOM 325 CB SER A 22 1.900 4.512 0.215 1.00 0.00 C ATOM 326 OG SER A 22 1.139 5.202 1.185 1.00 0.00 O ATOM 0 H SER A 22 0.559 5.806 -1.455 1.00 0.00 H new ATOM 0 HA SER A 22 1.710 3.225 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.499 3.749 0.711 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.595 5.209 -0.252 1.00 0.00 H new ATOM 0 HG SER A 22 0.250 5.400 0.823 1.00 0.00 H new ATOM 332 N ALA A 23 -1.197 3.463 0.045 1.00 0.00 N ATOM 333 CA ALA A 23 -2.374 2.691 0.417 1.00 0.00 C ATOM 334 C ALA A 23 -2.788 1.752 -0.704 1.00 0.00 C ATOM 335 O ALA A 23 -3.053 0.590 -0.410 1.00 0.00 O ATOM 336 CB ALA A 23 -3.537 3.611 0.820 1.00 0.00 C ATOM 0 H ALA A 23 -1.355 4.471 0.053 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.112 2.085 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.402 3.006 1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.239 4.222 1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.796 4.258 -0.018 1.00 0.00 H new ATOM 342 N LEU A 24 -2.795 2.206 -1.972 1.00 0.00 N ATOM 343 CA LEU A 24 -3.083 1.316 -3.091 1.00 0.00 C ATOM 344 C LEU A 24 -2.136 0.123 -3.116 1.00 0.00 C ATOM 345 O LEU A 24 -2.608 -1.009 -3.187 1.00 0.00 O ATOM 346 CB LEU A 24 -3.069 2.072 -4.446 1.00 0.00 C ATOM 347 CG LEU A 24 -4.461 2.227 -5.089 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.330 3.027 -6.378 1.00 0.00 C ATOM 349 CD2 LEU A 24 -5.159 0.885 -5.384 1.00 0.00 C ATOM 0 H LEU A 24 -2.606 3.173 -2.236 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.092 0.933 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.637 3.061 -4.294 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.416 1.542 -5.140 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.087 2.748 -4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.312 3.140 -6.838 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.918 4.011 -6.155 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.666 2.503 -7.065 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.133 1.073 -5.835 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.547 0.300 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.291 0.331 -4.454 1.00 0.00 H new ATOM 361 N ARG A 25 -0.820 0.342 -2.985 1.00 0.00 N ATOM 362 CA ARG A 25 0.161 -0.754 -2.946 1.00 0.00 C ATOM 363 C ARG A 25 -0.159 -1.760 -1.844 1.00 0.00 C ATOM 364 O ARG A 25 -0.298 -2.953 -2.123 1.00 0.00 O ATOM 365 CB ARG A 25 1.596 -0.207 -2.799 1.00 0.00 C ATOM 366 CG ARG A 25 2.622 -1.060 -3.561 1.00 0.00 C ATOM 367 CD ARG A 25 2.343 -0.996 -5.078 1.00 0.00 C ATOM 368 NE ARG A 25 3.574 -1.120 -5.873 1.00 0.00 N ATOM 369 CZ ARG A 25 3.769 -0.643 -7.101 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.827 -0.033 -7.792 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.944 -0.774 -7.666 1.00 0.00 N ATOM 0 H ARG A 25 -0.408 1.272 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 25 0.096 -1.283 -3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.632 0.818 -3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.865 -0.175 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.630 -0.702 -3.353 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.574 -2.093 -3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.653 -1.793 -5.353 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.852 -0.053 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 25 4.353 -1.619 -5.443 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.898 0.091 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.027 0.315 -8.730 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.702 -1.239 -7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.101 -0.411 -8.606 1.00 0.00 H new ATOM 385 N ARG A 26 -0.322 -1.277 -0.603 1.00 0.00 N ATOM 386 CA ARG A 26 -0.658 -2.116 0.557 1.00 0.00 C ATOM 387 C ARG A 26 -1.984 -2.859 0.355 1.00 0.00 C ATOM 388 O ARG A 26 -2.073 -4.049 0.627 1.00 0.00 O ATOM 389 CB ARG A 26 -0.698 -1.241 1.817 1.00 0.00 C ATOM 390 CG ARG A 26 -0.701 -2.117 3.084 1.00 0.00 C ATOM 391 CD ARG A 26 0.581 -1.961 3.928 1.00 0.00 C ATOM 392 NE ARG A 26 1.014 -3.236 4.511 1.00 0.00 N ATOM 393 CZ ARG A 26 0.366 -3.992 5.392 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.793 -3.637 5.897 1.00 0.00 N ATOM 395 NH2 ARG A 26 0.878 -5.140 5.767 1.00 0.00 N ATOM 0 H ARG A 26 -0.224 -0.288 -0.375 1.00 0.00 H new ATOM 0 HA ARG A 26 0.112 -2.879 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.164 -0.574 1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.588 -0.611 1.801 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.566 -1.859 3.695 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.815 -3.162 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.379 -1.558 3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.404 -1.239 4.725 1.00 0.00 H new ATOM 0 HE ARG A 26 1.922 -3.584 4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.224 -2.756 5.615 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.262 -4.242 6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.771 -5.450 5.383 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.384 -5.723 6.443 1.00 0.00 H new ATOM 409 N TYR A 27 -3.004 -2.147 -0.127 1.00 0.00 N ATOM 410 CA TYR A 27 -4.349 -2.645 -0.385 1.00 0.00 C ATOM 411 C TYR A 27 -4.357 -3.732 -1.456 1.00 0.00 C ATOM 412 O TYR A 27 -4.828 -4.830 -1.192 1.00 0.00 O ATOM 413 CB TYR A 27 -5.251 -1.471 -0.783 1.00 0.00 C ATOM 414 CG TYR A 27 -6.703 -1.827 -1.011 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.414 -2.533 -0.016 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.348 -1.424 -2.191 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.779 -2.815 -0.193 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.720 -1.692 -2.368 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.440 -2.375 -1.365 1.00 0.00 C ATOM 420 OH TYR A 27 -10.769 -2.609 -1.514 1.00 0.00 O ATOM 0 H TYR A 27 -2.906 -1.158 -0.358 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.732 -3.104 0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.197 -0.711 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.856 -1.022 -1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.908 -2.856 0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.794 -0.909 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.322 -3.365 0.562 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.220 -1.375 -3.271 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.071 -2.243 -2.372 1.00 0.00 H new ATOM 430 N ILE A 28 -3.808 -3.454 -2.647 1.00 0.00 N ATOM 431 CA ILE A 28 -3.654 -4.417 -3.746 1.00 0.00 C ATOM 432 C ILE A 28 -2.919 -5.674 -3.277 1.00 0.00 C ATOM 433 O ILE A 28 -3.339 -6.786 -3.604 1.00 0.00 O ATOM 434 CB ILE A 28 -2.913 -3.758 -4.932 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.747 -2.633 -5.590 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.569 -4.806 -6.009 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.868 -1.662 -6.390 1.00 0.00 C ATOM 0 H ILE A 28 -3.449 -2.528 -2.878 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.647 -4.719 -4.080 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.001 -3.323 -4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.494 -3.074 -6.250 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.287 -2.083 -4.819 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.048 -4.322 -6.835 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.929 -5.575 -5.577 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.487 -5.264 -6.378 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.493 -0.888 -6.835 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.137 -1.201 -5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.348 -2.207 -7.178 1.00 0.00 H new ATOM 448 N ASN A 29 -1.858 -5.502 -2.476 1.00 0.00 N ATOM 449 CA ASN A 29 -1.219 -6.610 -1.781 1.00 0.00 C ATOM 450 C ASN A 29 -2.231 -7.363 -0.913 1.00 0.00 C ATOM 451 O ASN A 29 -2.461 -8.539 -1.152 1.00 0.00 O ATOM 452 CB ASN A 29 -0.020 -6.124 -0.945 1.00 0.00 C ATOM 453 CG ASN A 29 1.297 -6.474 -1.610 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.833 -5.747 -2.433 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.848 -7.618 -1.276 1.00 0.00 N ATOM 0 H ASN A 29 -1.427 -4.595 -2.298 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.838 -7.304 -2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.084 -5.045 -0.807 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.060 -6.575 0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.728 -7.904 -1.704 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.396 -8.220 -0.588 1.00 0.00 H new ATOM 462 N MET A 30 -2.860 -6.716 0.070 1.00 0.00 N ATOM 463 CA MET A 30 -3.856 -7.345 0.938 1.00 0.00 C ATOM 464 C MET A 30 -5.040 -7.984 0.184 1.00 0.00 C ATOM 465 O MET A 30 -5.632 -8.952 0.645 1.00 0.00 O ATOM 466 CB MET A 30 -4.329 -6.318 1.969 1.00 0.00 C ATOM 467 CG MET A 30 -5.215 -6.922 3.063 1.00 0.00 C ATOM 468 SD MET A 30 -6.831 -6.129 3.211 1.00 0.00 S ATOM 469 CE MET A 30 -7.185 -6.525 4.932 1.00 0.00 C ATOM 0 H MET A 30 -2.691 -5.734 0.287 1.00 0.00 H new ATOM 0 HA MET A 30 -3.372 -8.184 1.437 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.460 -5.851 2.432 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.881 -5.529 1.459 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.358 -7.983 2.857 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.696 -6.850 4.019 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.155 -6.112 5.208 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.201 -7.607 5.060 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.413 -6.096 5.570 1.00 0.00 H new