USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=5 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=-0.00575 K(o=-0.0058,f=-0.64) 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 94:sc= 0.283 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00544 X(o=-0.0054,f=-0.26) USER MOD Single : A 30 MET CE :methyl -177:sc= 0 (180deg=-0.0116) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -0.671 13.512 1.474 1.00 0.00 N ATOM 213 CA GLN A 16 -1.884 12.720 1.258 1.00 0.00 C ATOM 214 C GLN A 16 -1.822 11.972 -0.073 1.00 0.00 C ATOM 215 O GLN A 16 -2.257 10.825 -0.171 1.00 0.00 O ATOM 216 CB GLN A 16 -3.116 13.653 1.317 1.00 0.00 C ATOM 217 CG GLN A 16 -4.484 12.965 1.299 1.00 0.00 C ATOM 218 CD GLN A 16 -4.806 12.320 2.642 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.216 11.331 3.048 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.748 12.870 3.385 1.00 0.00 N ATOM 0 HA GLN A 16 -1.967 11.969 2.044 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.047 14.255 2.223 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.067 14.340 0.472 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.255 13.694 1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.500 12.206 0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.244 13.696 3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.980 12.469 4.294 1.00 0.00 H new ATOM 229 N MET A 17 -1.216 12.581 -1.101 1.00 0.00 N ATOM 230 CA MET A 17 -1.055 11.980 -2.420 1.00 0.00 C ATOM 231 C MET A 17 -0.079 10.792 -2.373 1.00 0.00 C ATOM 232 O MET A 17 -0.393 9.732 -2.919 1.00 0.00 O ATOM 233 CB MET A 17 -0.578 13.057 -3.410 1.00 0.00 C ATOM 234 CG MET A 17 -1.675 13.500 -4.386 1.00 0.00 C ATOM 235 SD MET A 17 -1.674 12.698 -6.017 1.00 0.00 S ATOM 236 CE MET A 17 -2.857 11.345 -5.792 1.00 0.00 C ATOM 0 H MET A 17 -0.820 13.519 -1.033 1.00 0.00 H new ATOM 0 HA MET A 17 -2.015 11.589 -2.756 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.223 13.924 -2.853 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.271 12.673 -3.976 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.643 13.321 -3.917 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.587 14.576 -4.534 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.944 10.780 -6.720 1.00 0.00 H new ATOM 0 HE2 MET A 17 -2.509 10.686 -4.997 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.831 11.754 -5.523 1.00 0.00 H new ATOM 245 N ALA A 18 1.040 10.932 -1.644 1.00 0.00 N ATOM 246 CA ALA A 18 1.964 9.809 -1.447 1.00 0.00 C ATOM 247 C ALA A 18 1.312 8.663 -0.654 1.00 0.00 C ATOM 248 O ALA A 18 1.706 7.501 -0.792 1.00 0.00 O ATOM 249 CB ALA A 18 3.252 10.297 -0.765 1.00 0.00 C ATOM 0 H ALA A 18 1.322 11.800 -1.188 1.00 0.00 H new ATOM 0 HA ALA A 18 2.220 9.407 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.930 9.455 -0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.732 11.049 -1.391 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.008 10.733 0.204 1.00 0.00 H new ATOM 255 N ARG A 19 0.281 8.996 0.144 1.00 0.00 N ATOM 256 CA ARG A 19 -0.481 8.035 0.937 1.00 0.00 C ATOM 257 C ARG A 19 -1.523 7.308 0.105 1.00 0.00 C ATOM 258 O ARG A 19 -1.571 6.089 0.185 1.00 0.00 O ATOM 259 CB ARG A 19 -1.151 8.728 2.129 1.00 0.00 C ATOM 260 CG ARG A 19 -1.071 7.883 3.414 1.00 0.00 C ATOM 261 CD ARG A 19 -0.372 8.699 4.506 1.00 0.00 C ATOM 262 NE ARG A 19 -0.530 8.098 5.843 1.00 0.00 N ATOM 263 CZ ARG A 19 -0.428 8.751 6.989 1.00 0.00 C ATOM 264 NH1 ARG A 19 -0.155 10.036 7.032 1.00 0.00 N ATOM 265 NH2 ARG A 19 -0.634 8.136 8.132 1.00 0.00 N ATOM 0 H ARG A 19 -0.045 9.956 0.252 1.00 0.00 H new ATOM 0 HA ARG A 19 0.227 7.292 1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.674 9.693 2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.196 8.926 1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.071 7.598 3.740 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.522 6.960 3.224 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.689 8.782 4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.777 9.711 4.515 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.734 7.100 5.888 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.015 10.557 6.166 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.083 10.512 7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.875 7.145 8.142 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.553 8.650 9.009 1.00 0.00 H new ATOM 279 N TYR A 20 -2.303 8.015 -0.718 1.00 0.00 N ATOM 280 CA TYR A 20 -3.274 7.448 -1.652 1.00 0.00 C ATOM 281 C TYR A 20 -2.639 6.330 -2.498 1.00 0.00 C ATOM 282 O TYR A 20 -3.174 5.222 -2.571 1.00 0.00 O ATOM 283 CB TYR A 20 -3.816 8.581 -2.542 1.00 0.00 C ATOM 284 CG TYR A 20 -5.195 9.080 -2.180 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.324 8.291 -2.476 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.357 10.349 -1.599 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.617 8.771 -2.198 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.646 10.834 -1.313 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.779 10.048 -1.622 1.00 0.00 C ATOM 290 OH TYR A 20 -9.025 10.535 -1.406 1.00 0.00 O ATOM 0 H TYR A 20 -2.273 9.034 -0.752 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.097 6.997 -1.097 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.121 9.419 -2.499 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.832 8.234 -3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.196 7.314 -2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.491 10.953 -1.372 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.481 8.164 -2.425 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.770 11.806 -0.858 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.963 11.426 -1.002 1.00 0.00 H new ATOM 300 N TYR A 21 -1.469 6.611 -3.081 1.00 0.00 N ATOM 301 CA TYR A 21 -0.700 5.641 -3.856 1.00 0.00 C ATOM 302 C TYR A 21 -0.159 4.495 -2.983 1.00 0.00 C ATOM 303 O TYR A 21 -0.270 3.321 -3.338 1.00 0.00 O ATOM 304 CB TYR A 21 0.439 6.392 -4.562 1.00 0.00 C ATOM 305 CG TYR A 21 1.144 5.586 -5.634 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.938 4.475 -5.288 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.990 5.945 -6.987 1.00 0.00 C ATOM 308 CE1 TYR A 21 2.542 3.691 -6.291 1.00 0.00 C ATOM 309 CE2 TYR A 21 1.614 5.183 -7.993 1.00 0.00 C ATOM 310 CZ TYR A 21 2.374 4.046 -7.645 1.00 0.00 C ATOM 311 OH TYR A 21 2.958 3.295 -8.618 1.00 0.00 O ATOM 0 H TYR A 21 -1.028 7.529 -3.025 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.353 5.171 -4.591 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.037 7.300 -5.012 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.171 6.703 -3.817 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.085 4.223 -4.248 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.393 6.805 -7.253 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.129 2.825 -6.025 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.511 5.468 -9.030 1.00 0.00 H new ATOM 0 HH TYR A 21 2.744 3.674 -9.496 1.00 0.00 H new ATOM 321 N SER A 22 0.452 4.815 -1.838 1.00 0.00 N ATOM 322 CA SER A 22 1.016 3.807 -0.932 1.00 0.00 C ATOM 323 C SER A 22 -0.059 2.872 -0.371 1.00 0.00 C ATOM 324 O SER A 22 0.158 1.662 -0.273 1.00 0.00 O ATOM 325 CB SER A 22 1.790 4.488 0.197 1.00 0.00 C ATOM 326 OG SER A 22 3.045 4.901 -0.305 1.00 0.00 O ATOM 0 H SER A 22 0.570 5.775 -1.513 1.00 0.00 H new ATOM 0 HA SER A 22 1.703 3.189 -1.510 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.233 5.345 0.575 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.924 3.801 1.033 1.00 0.00 H new ATOM 0 HG SER A 22 2.987 5.833 -0.604 1.00 0.00 H new ATOM 332 N ALA A 23 -1.237 3.417 -0.070 1.00 0.00 N ATOM 333 CA ALA A 23 -2.415 2.675 0.324 1.00 0.00 C ATOM 334 C ALA A 23 -2.889 1.769 -0.806 1.00 0.00 C ATOM 335 O ALA A 23 -3.156 0.610 -0.531 1.00 0.00 O ATOM 336 CB ALA A 23 -3.530 3.642 0.757 1.00 0.00 C ATOM 0 H ALA A 23 -1.394 4.424 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.158 2.041 1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.412 3.072 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.186 4.240 1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.784 4.300 -0.074 1.00 0.00 H new ATOM 342 N LEU A 24 -2.908 2.231 -2.068 1.00 0.00 N ATOM 343 CA LEU A 24 -3.204 1.398 -3.231 1.00 0.00 C ATOM 344 C LEU A 24 -2.252 0.195 -3.284 1.00 0.00 C ATOM 345 O LEU A 24 -2.718 -0.937 -3.420 1.00 0.00 O ATOM 346 CB LEU A 24 -3.185 2.295 -4.492 1.00 0.00 C ATOM 347 CG LEU A 24 -2.878 1.581 -5.822 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.094 0.781 -6.295 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.477 2.571 -6.915 1.00 0.00 C ATOM 0 H LEU A 24 -2.715 3.204 -2.305 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.201 0.961 -3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.155 2.785 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.444 3.080 -4.344 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.041 0.907 -5.638 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.859 0.283 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.353 0.034 -5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.938 1.455 -6.442 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.268 2.029 -7.838 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.291 3.276 -7.084 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.585 3.115 -6.604 1.00 0.00 H new ATOM 361 N ARG A 25 -0.938 0.414 -3.127 1.00 0.00 N ATOM 362 CA ARG A 25 0.053 -0.675 -3.115 1.00 0.00 C ATOM 363 C ARG A 25 -0.260 -1.702 -2.024 1.00 0.00 C ATOM 364 O ARG A 25 -0.373 -2.893 -2.307 1.00 0.00 O ATOM 365 CB ARG A 25 1.475 -0.108 -2.955 1.00 0.00 C ATOM 366 CG ARG A 25 2.564 -1.124 -3.345 1.00 0.00 C ATOM 367 CD ARG A 25 2.650 -1.312 -4.867 1.00 0.00 C ATOM 368 NE ARG A 25 4.042 -1.209 -5.344 1.00 0.00 N ATOM 369 CZ ARG A 25 4.507 -1.553 -6.540 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.716 -2.060 -7.456 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.776 -1.394 -6.836 1.00 0.00 N ATOM 0 H ARG A 25 -0.534 1.343 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.002 -1.193 -4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.578 0.785 -3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.625 0.201 -1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.528 -0.787 -2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.353 -2.083 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.242 -2.286 -5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.037 -0.560 -5.363 1.00 0.00 H new ATOM 0 HE ARG A 25 4.722 -0.833 -4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.725 -2.196 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.092 -2.318 -8.368 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.416 -1.003 -6.145 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.122 -1.662 -7.757 1.00 0.00 H new ATOM 385 N ARG A 26 -0.433 -1.229 -0.777 1.00 0.00 N ATOM 386 CA ARG A 26 -0.732 -2.083 0.375 1.00 0.00 C ATOM 387 C ARG A 26 -2.080 -2.792 0.227 1.00 0.00 C ATOM 388 O ARG A 26 -2.166 -3.979 0.523 1.00 0.00 O ATOM 389 CB ARG A 26 -0.670 -1.253 1.674 1.00 0.00 C ATOM 390 CG ARG A 26 -0.208 -2.128 2.850 1.00 0.00 C ATOM 391 CD ARG A 26 0.058 -1.297 4.113 1.00 0.00 C ATOM 392 NE ARG A 26 -1.146 -1.143 4.944 1.00 0.00 N ATOM 393 CZ ARG A 26 -1.378 -0.190 5.845 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.516 0.773 6.076 1.00 0.00 N ATOM 395 NH2 ARG A 26 -2.490 -0.179 6.535 1.00 0.00 N ATOM 0 H ARG A 26 -0.368 -0.238 -0.544 1.00 0.00 H new ATOM 0 HA ARG A 26 0.025 -2.865 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.015 -0.415 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.652 -0.831 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.968 -2.880 3.064 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.699 -2.663 2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.843 -1.773 4.700 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.427 -0.312 3.826 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.880 -1.839 4.817 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.362 0.806 5.558 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.725 1.488 6.773 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.190 -0.905 6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.656 0.556 7.222 1.00 0.00 H new ATOM 409 N TYR A 27 -3.104 -2.084 -0.260 1.00 0.00 N ATOM 410 CA TYR A 27 -4.449 -2.579 -0.531 1.00 0.00 C ATOM 411 C TYR A 27 -4.430 -3.709 -1.555 1.00 0.00 C ATOM 412 O TYR A 27 -4.958 -4.780 -1.273 1.00 0.00 O ATOM 413 CB TYR A 27 -5.322 -1.419 -1.013 1.00 0.00 C ATOM 414 CG TYR A 27 -6.772 -1.771 -1.290 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.557 -2.353 -0.275 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.339 -1.474 -2.545 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.899 -2.645 -0.515 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.702 -1.740 -2.777 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.486 -2.325 -1.758 1.00 0.00 C ATOM 420 OH TYR A 27 -10.798 -2.595 -1.975 1.00 0.00 O ATOM 0 H TYR A 27 -3.006 -1.094 -0.487 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.867 -2.989 0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.294 -0.629 -0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.884 -1.010 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.120 -2.573 0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.730 -1.044 -3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.492 -3.118 0.254 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.147 -1.498 -3.731 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.045 -2.312 -2.880 1.00 0.00 H new ATOM 430 N ILE A 28 -3.765 -3.517 -2.704 1.00 0.00 N ATOM 431 CA ILE A 28 -3.557 -4.584 -3.692 1.00 0.00 C ATOM 432 C ILE A 28 -2.870 -5.786 -3.031 1.00 0.00 C ATOM 433 O ILE A 28 -3.362 -6.907 -3.154 1.00 0.00 O ATOM 434 CB ILE A 28 -2.755 -4.069 -4.913 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.603 -3.062 -5.721 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.354 -5.233 -5.837 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.770 -2.243 -6.712 1.00 0.00 C ATOM 0 H ILE A 28 -3.358 -2.621 -2.973 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.529 -4.909 -4.064 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.855 -3.581 -4.539 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.379 -3.601 -6.265 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.109 -2.385 -5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.792 -4.846 -6.687 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.735 -5.940 -5.284 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.251 -5.739 -6.195 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.420 -1.553 -7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.011 -1.679 -6.170 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.286 -2.914 -7.422 1.00 0.00 H new ATOM 448 N ASN A 29 -1.772 -5.562 -2.296 1.00 0.00 N ATOM 449 CA ASN A 29 -1.067 -6.636 -1.604 1.00 0.00 C ATOM 450 C ASN A 29 -1.984 -7.393 -0.626 1.00 0.00 C ATOM 451 O ASN A 29 -1.949 -8.621 -0.560 1.00 0.00 O ATOM 452 CB ASN A 29 0.174 -6.059 -0.898 1.00 0.00 C ATOM 453 CG ASN A 29 1.411 -6.942 -1.053 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.747 -7.408 -2.129 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.150 -7.142 0.018 1.00 0.00 N ATOM 0 H ASN A 29 -1.356 -4.640 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.743 -7.372 -2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.388 -5.069 -1.301 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.044 -5.931 0.162 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.008 -7.689 -0.049 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.864 -6.750 0.915 1.00 0.00 H new ATOM 462 N MET A 30 -2.843 -6.658 0.106 1.00 0.00 N ATOM 463 CA MET A 30 -3.843 -7.193 1.024 1.00 0.00 C ATOM 464 C MET A 30 -5.006 -7.911 0.312 1.00 0.00 C ATOM 465 O MET A 30 -5.551 -8.860 0.859 1.00 0.00 O ATOM 466 CB MET A 30 -4.416 -6.056 1.893 1.00 0.00 C ATOM 467 CG MET A 30 -4.971 -6.580 3.222 1.00 0.00 C ATOM 468 SD MET A 30 -6.570 -5.875 3.718 1.00 0.00 S ATOM 469 CE MET A 30 -6.164 -4.110 3.779 1.00 0.00 C ATOM 0 H MET A 30 -2.852 -5.639 0.066 1.00 0.00 H new ATOM 0 HA MET A 30 -3.331 -7.935 1.637 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.636 -5.320 2.090 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.207 -5.543 1.346 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.074 -7.663 3.154 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.243 -6.378 4.007 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.033 -3.548 4.122 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.334 -3.951 4.468 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.880 -3.767 2.784 1.00 0.00 H new