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= -0.256 K(o=-0.26,f=-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 X(o=0,f=-0.023) USER MOD Single : A 30 MET CE :methyl -168:sc= 0 (180deg=-0.17) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -0.700 13.606 1.339 1.00 0.00 N ATOM 213 CA GLN A 16 -1.917 12.831 1.135 1.00 0.00 C ATOM 214 C GLN A 16 -1.851 12.029 -0.173 1.00 0.00 C ATOM 215 O GLN A 16 -2.295 10.886 -0.208 1.00 0.00 O ATOM 216 CB GLN A 16 -3.119 13.786 1.163 1.00 0.00 C ATOM 217 CG GLN A 16 -4.426 13.123 1.612 1.00 0.00 C ATOM 218 CD GLN A 16 -4.484 12.891 3.125 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.601 12.331 3.742 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.558 13.301 3.783 1.00 0.00 N ATOM 0 HA GLN A 16 -2.027 12.101 1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.895 14.617 1.832 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.260 14.207 0.168 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.267 13.748 1.312 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.539 12.169 1.098 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.312 13.774 3.284 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.631 13.144 4.788 1.00 0.00 H new ATOM 229 N MET A 17 -1.232 12.572 -1.230 1.00 0.00 N ATOM 230 CA MET A 17 -1.091 11.910 -2.530 1.00 0.00 C ATOM 231 C MET A 17 -0.162 10.699 -2.438 1.00 0.00 C ATOM 232 O MET A 17 -0.514 9.602 -2.881 1.00 0.00 O ATOM 233 CB MET A 17 -0.577 12.925 -3.565 1.00 0.00 C ATOM 234 CG MET A 17 -1.671 13.423 -4.508 1.00 0.00 C ATOM 235 SD MET A 17 -1.990 12.313 -5.907 1.00 0.00 S ATOM 236 CE MET A 17 -2.702 13.501 -7.076 1.00 0.00 C ATOM 0 H MET A 17 -0.809 13.500 -1.203 1.00 0.00 H new ATOM 0 HA MET A 17 -2.067 11.541 -2.846 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.139 13.776 -3.044 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.219 12.466 -4.151 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.593 13.554 -3.942 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.389 14.404 -4.891 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.960 12.989 -8.003 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.599 13.944 -6.644 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.975 14.286 -7.285 1.00 0.00 H new ATOM 245 N ALA A 18 0.998 10.871 -1.792 1.00 0.00 N ATOM 246 CA ALA A 18 1.956 9.798 -1.535 1.00 0.00 C ATOM 247 C ALA A 18 1.343 8.702 -0.652 1.00 0.00 C ATOM 248 O ALA A 18 1.711 7.534 -0.774 1.00 0.00 O ATOM 249 CB ALA A 18 3.215 10.405 -0.905 1.00 0.00 C ATOM 0 H ALA A 18 1.298 11.776 -1.429 1.00 0.00 H new ATOM 0 HA ALA A 18 2.227 9.315 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.940 9.615 -0.707 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.650 11.133 -1.590 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.952 10.899 0.031 1.00 0.00 H new ATOM 255 N ARG A 19 0.360 9.070 0.185 1.00 0.00 N ATOM 256 CA ARG A 19 -0.393 8.144 1.026 1.00 0.00 C ATOM 257 C ARG A 19 -1.452 7.382 0.239 1.00 0.00 C ATOM 258 O ARG A 19 -1.513 6.163 0.372 1.00 0.00 O ATOM 259 CB ARG A 19 -1.013 8.894 2.218 1.00 0.00 C ATOM 260 CG ARG A 19 -0.461 8.415 3.564 1.00 0.00 C ATOM 261 CD ARG A 19 -0.807 6.945 3.836 1.00 0.00 C ATOM 262 NE ARG A 19 -0.719 6.621 5.270 1.00 0.00 N ATOM 263 CZ ARG A 19 -1.072 5.474 5.838 1.00 0.00 C ATOM 264 NH1 ARG A 19 -1.465 4.441 5.120 1.00 0.00 N ATOM 265 NH2 ARG A 19 -1.034 5.350 7.144 1.00 0.00 N ATOM 0 H ARG A 19 0.065 10.040 0.294 1.00 0.00 H new ATOM 0 HA ARG A 19 0.305 7.399 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.822 9.962 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.095 8.760 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.622 8.541 3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.865 9.036 4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.815 6.736 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.129 6.302 3.275 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.352 7.347 5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.503 4.512 4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.731 3.571 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.733 6.135 7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.305 4.469 7.581 1.00 0.00 H new ATOM 279 N TYR A 20 -2.248 8.067 -0.589 1.00 0.00 N ATOM 280 CA TYR A 20 -3.239 7.485 -1.484 1.00 0.00 C ATOM 281 C TYR A 20 -2.636 6.363 -2.345 1.00 0.00 C ATOM 282 O TYR A 20 -3.140 5.239 -2.371 1.00 0.00 O ATOM 283 CB TYR A 20 -3.823 8.616 -2.352 1.00 0.00 C ATOM 284 CG TYR A 20 -5.163 9.181 -1.893 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.310 9.717 -0.597 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.262 9.192 -2.779 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.546 10.248 -0.183 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.499 9.712 -2.367 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.656 10.235 -1.067 1.00 0.00 C ATOM 290 OH TYR A 20 -8.852 10.734 -0.666 1.00 0.00 O ATOM 0 H TYR A 20 -2.213 9.084 -0.652 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.034 7.022 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.100 9.431 -2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.936 8.245 -3.371 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.470 9.720 0.081 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.150 8.798 -3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.650 10.665 0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.336 9.712 -3.050 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.503 10.648 -1.394 1.00 0.00 H new ATOM 300 N TYR A 21 -1.514 6.651 -3.004 1.00 0.00 N ATOM 301 CA TYR A 21 -0.761 5.671 -3.796 1.00 0.00 C ATOM 302 C TYR A 21 -0.165 4.534 -2.950 1.00 0.00 C ATOM 303 O TYR A 21 -0.245 3.363 -3.327 1.00 0.00 O ATOM 304 CB TYR A 21 0.330 6.402 -4.577 1.00 0.00 C ATOM 305 CG TYR A 21 -0.119 6.929 -5.926 1.00 0.00 C ATOM 306 CD1 TYR A 21 -0.105 6.060 -7.033 1.00 0.00 C ATOM 307 CD2 TYR A 21 -0.512 8.273 -6.092 1.00 0.00 C ATOM 308 CE1 TYR A 21 -0.454 6.538 -8.309 1.00 0.00 C ATOM 309 CE2 TYR A 21 -0.850 8.761 -7.371 1.00 0.00 C ATOM 310 CZ TYR A 21 -0.805 7.895 -8.488 1.00 0.00 C ATOM 311 OH TYR A 21 -1.035 8.359 -9.745 1.00 0.00 O ATOM 0 H TYR A 21 -1.095 7.581 -3.005 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.458 5.189 -4.481 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.694 7.236 -3.977 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.171 5.725 -4.726 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.174 5.025 -6.903 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.554 8.931 -5.237 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.454 5.866 -9.154 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.142 9.793 -7.497 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.267 9.310 -9.705 1.00 0.00 H new ATOM 321 N SER A 22 0.438 4.850 -1.792 1.00 0.00 N ATOM 322 CA SER A 22 0.959 3.836 -0.860 1.00 0.00 C ATOM 323 C SER A 22 -0.140 2.883 -0.393 1.00 0.00 C ATOM 324 O SER A 22 0.049 1.666 -0.354 1.00 0.00 O ATOM 325 CB SER A 22 1.598 4.492 0.375 1.00 0.00 C ATOM 326 OG SER A 22 3.002 4.375 0.365 1.00 0.00 O ATOM 0 H SER A 22 0.578 5.810 -1.477 1.00 0.00 H new ATOM 0 HA SER A 22 1.714 3.271 -1.407 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.322 5.546 0.410 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.202 4.028 1.278 1.00 0.00 H new ATOM 0 HG SER A 22 3.372 4.805 1.164 1.00 0.00 H new ATOM 332 N ALA A 23 -1.317 3.439 -0.065 1.00 0.00 N ATOM 333 CA ALA A 23 -2.498 2.678 0.290 1.00 0.00 C ATOM 334 C ALA A 23 -2.933 1.783 -0.860 1.00 0.00 C ATOM 335 O ALA A 23 -3.227 0.627 -0.590 1.00 0.00 O ATOM 336 CB ALA A 23 -3.611 3.616 0.742 1.00 0.00 C ATOM 0 H ALA A 23 -1.464 4.448 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.259 2.022 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.493 3.033 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.278 4.184 1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.859 4.303 -0.067 1.00 0.00 H new ATOM 342 N LEU A 24 -2.922 2.245 -2.121 1.00 0.00 N ATOM 343 CA LEU A 24 -3.173 1.393 -3.283 1.00 0.00 C ATOM 344 C LEU A 24 -2.234 0.191 -3.293 1.00 0.00 C ATOM 345 O LEU A 24 -2.690 -0.943 -3.408 1.00 0.00 O ATOM 346 CB LEU A 24 -3.133 2.256 -4.569 1.00 0.00 C ATOM 347 CG LEU A 24 -2.754 1.509 -5.862 1.00 0.00 C ATOM 348 CD1 LEU A 24 -3.885 0.622 -6.380 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.316 2.497 -6.948 1.00 0.00 C ATOM 0 H LEU A 24 -2.738 3.220 -2.358 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.172 0.961 -3.231 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.113 2.713 -4.709 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.421 3.068 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.919 0.854 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.564 0.119 -7.292 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.138 -0.123 -5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.760 1.236 -6.592 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.053 1.950 -7.853 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.133 3.185 -7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.450 3.060 -6.600 1.00 0.00 H new ATOM 361 N ARG A 25 -0.914 0.410 -3.136 1.00 0.00 N ATOM 362 CA ARG A 25 0.058 -0.691 -3.132 1.00 0.00 C ATOM 363 C ARG A 25 -0.242 -1.707 -2.026 1.00 0.00 C ATOM 364 O ARG A 25 -0.324 -2.910 -2.285 1.00 0.00 O ATOM 365 CB ARG A 25 1.486 -0.141 -3.015 1.00 0.00 C ATOM 366 CG ARG A 25 2.555 -1.223 -3.274 1.00 0.00 C ATOM 367 CD ARG A 25 2.627 -1.579 -4.765 1.00 0.00 C ATOM 368 NE ARG A 25 3.489 -2.747 -5.003 1.00 0.00 N ATOM 369 CZ ARG A 25 3.921 -3.167 -6.186 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.664 -2.523 -7.300 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.630 -4.269 -6.276 1.00 0.00 N ATOM 0 H ARG A 25 -0.502 1.335 -3.011 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.029 -1.221 -4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.618 0.674 -3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.631 0.278 -2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.528 -0.867 -2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.322 -2.116 -2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.624 -1.784 -5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.008 -0.725 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 25 3.781 -3.282 -4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.113 -1.665 -7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.015 -2.880 -8.188 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.850 -4.804 -5.436 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.961 -4.590 -7.186 1.00 0.00 H new ATOM 385 N ARG A 26 -0.434 -1.219 -0.793 1.00 0.00 N ATOM 386 CA ARG A 26 -0.742 -2.067 0.364 1.00 0.00 C ATOM 387 C ARG A 26 -2.083 -2.781 0.208 1.00 0.00 C ATOM 388 O ARG A 26 -2.190 -3.962 0.521 1.00 0.00 O ATOM 389 CB ARG A 26 -0.695 -1.227 1.649 1.00 0.00 C ATOM 390 CG ARG A 26 -0.284 -2.092 2.851 1.00 0.00 C ATOM 391 CD ARG A 26 -0.173 -1.231 4.113 1.00 0.00 C ATOM 392 NE ARG A 26 0.368 -2.000 5.254 1.00 0.00 N ATOM 393 CZ ARG A 26 0.987 -1.512 6.323 1.00 0.00 C ATOM 394 NH1 ARG A 26 1.173 -0.221 6.485 1.00 0.00 N ATOM 395 NH2 ARG A 26 1.436 -2.317 7.258 1.00 0.00 N ATOM 0 H ARG A 26 -0.380 -0.225 -0.571 1.00 0.00 H new ATOM 0 HA ARG A 26 0.016 -2.848 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.012 -0.406 1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.672 -0.781 1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.017 -2.883 3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.671 -2.577 2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.471 -0.374 3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.156 -0.838 4.373 1.00 0.00 H new ATOM 0 HE ARG A 26 0.254 -3.013 5.216 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.838 0.435 5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.652 0.125 7.317 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.311 -3.325 7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.910 -1.934 8.076 1.00 0.00 H new ATOM 409 N TYR A 27 -3.090 -2.080 -0.312 1.00 0.00 N ATOM 410 CA TYR A 27 -4.419 -2.591 -0.598 1.00 0.00 C ATOM 411 C TYR A 27 -4.377 -3.741 -1.599 1.00 0.00 C ATOM 412 O TYR A 27 -4.967 -4.776 -1.326 1.00 0.00 O ATOM 413 CB TYR A 27 -5.288 -1.441 -1.115 1.00 0.00 C ATOM 414 CG TYR A 27 -6.718 -1.796 -1.445 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.580 -2.238 -0.421 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.206 -1.641 -2.760 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.931 -2.523 -0.708 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.556 -1.923 -3.052 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.419 -2.361 -2.022 1.00 0.00 C ATOM 420 OH TYR A 27 -10.702 -2.684 -2.296 1.00 0.00 O ATOM 0 H TYR A 27 -2.991 -1.094 -0.555 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.851 -2.992 0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.293 -0.649 -0.366 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.820 -1.030 -2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.205 -2.359 0.585 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.544 -1.306 -3.544 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.591 -2.864 0.076 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.929 -1.805 -4.059 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.887 -2.515 -3.244 1.00 0.00 H new ATOM 430 N ILE A 28 -3.629 -3.598 -2.705 1.00 0.00 N ATOM 431 CA ILE A 28 -3.432 -4.663 -3.701 1.00 0.00 C ATOM 432 C ILE A 28 -2.748 -5.888 -3.078 1.00 0.00 C ATOM 433 O ILE A 28 -3.203 -7.016 -3.298 1.00 0.00 O ATOM 434 CB ILE A 28 -2.638 -4.104 -4.907 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.475 -3.048 -5.679 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.156 -5.209 -5.859 1.00 0.00 C ATOM 437 CD1 ILE A 28 -4.563 -3.600 -6.599 1.00 0.00 C ATOM 0 H ILE A 28 -3.140 -2.733 -2.935 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.404 -5.001 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.749 -3.622 -4.500 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.943 -2.383 -4.953 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.795 -2.440 -6.276 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.605 -4.762 -6.686 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.505 -5.896 -5.319 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.016 -5.755 -6.248 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.082 -2.774 -7.085 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.109 -4.239 -7.356 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.275 -4.181 -6.013 1.00 0.00 H new ATOM 448 N ASN A 29 -1.690 -5.667 -2.291 1.00 0.00 N ATOM 449 CA ASN A 29 -1.002 -6.722 -1.535 1.00 0.00 C ATOM 450 C ASN A 29 -1.987 -7.456 -0.605 1.00 0.00 C ATOM 451 O ASN A 29 -1.998 -8.683 -0.582 1.00 0.00 O ATOM 452 CB ASN A 29 0.173 -6.113 -0.754 1.00 0.00 C ATOM 453 CG ASN A 29 1.029 -7.169 -0.066 1.00 0.00 C ATOM 454 OD1 ASN A 29 0.732 -7.619 1.027 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.147 -7.552 -0.652 1.00 0.00 N ATOM 0 H ASN A 29 -1.282 -4.742 -2.159 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.604 -7.463 -2.228 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.796 -5.533 -1.435 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.213 -5.420 -0.007 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.761 -8.223 -0.190 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.398 -7.177 -1.567 1.00 0.00 H new ATOM 462 N MET A 30 -2.823 -6.702 0.121 1.00 0.00 N ATOM 463 CA MET A 30 -3.864 -7.239 0.981 1.00 0.00 C ATOM 464 C MET A 30 -4.953 -7.993 0.200 1.00 0.00 C ATOM 465 O MET A 30 -5.337 -9.090 0.593 1.00 0.00 O ATOM 466 CB MET A 30 -4.485 -6.110 1.819 1.00 0.00 C ATOM 467 CG MET A 30 -3.953 -6.129 3.257 1.00 0.00 C ATOM 468 SD MET A 30 -4.510 -7.541 4.260 1.00 0.00 S ATOM 469 CE MET A 30 -6.273 -7.151 4.447 1.00 0.00 C ATOM 0 H MET A 30 -2.787 -5.683 0.121 1.00 0.00 H new ATOM 0 HA MET A 30 -3.393 -7.969 1.640 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.262 -5.147 1.359 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.570 -6.215 1.828 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.863 -6.131 3.226 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.256 -5.207 3.753 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.710 -7.798 5.207 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.385 -6.110 4.749 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.784 -7.310 3.497 1.00 0.00 H new