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=-0.00181 K(o=-0.0018,f=-0.53) 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= -0.0217 K(o=-0.022,f=-1.3!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -0.877 13.674 1.216 1.00 0.00 N ATOM 213 CA GLN A 16 -2.073 12.861 0.994 1.00 0.00 C ATOM 214 C GLN A 16 -1.918 12.023 -0.277 1.00 0.00 C ATOM 215 O GLN A 16 -2.292 10.852 -0.286 1.00 0.00 O ATOM 216 CB GLN A 16 -3.321 13.754 0.917 1.00 0.00 C ATOM 217 CG GLN A 16 -4.574 13.112 1.526 1.00 0.00 C ATOM 218 CD GLN A 16 -4.808 13.457 3.000 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.976 14.000 3.713 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.980 13.144 3.515 1.00 0.00 N ATOM 0 HA GLN A 16 -2.196 12.180 1.836 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.118 14.693 1.431 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.519 13.998 -0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.445 13.425 0.949 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.498 12.029 1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.687 12.691 2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.180 13.355 4.493 1.00 0.00 H new ATOM 229 N MET A 17 -1.301 12.575 -1.330 1.00 0.00 N ATOM 230 CA MET A 17 -1.081 11.887 -2.603 1.00 0.00 C ATOM 231 C MET A 17 -0.091 10.739 -2.452 1.00 0.00 C ATOM 232 O MET A 17 -0.364 9.631 -2.927 1.00 0.00 O ATOM 233 CB MET A 17 -0.616 12.917 -3.649 1.00 0.00 C ATOM 234 CG MET A 17 -1.755 13.307 -4.598 1.00 0.00 C ATOM 235 SD MET A 17 -1.858 12.315 -6.115 1.00 0.00 S ATOM 236 CE MET A 17 -0.599 13.162 -7.109 1.00 0.00 C ATOM 0 H MET A 17 -0.936 13.527 -1.318 1.00 0.00 H new ATOM 0 HA MET A 17 -2.015 11.438 -2.940 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.241 13.807 -3.143 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.213 12.504 -4.224 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.700 13.224 -4.062 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.636 14.355 -4.874 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.524 12.683 -8.085 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.880 14.207 -7.238 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.364 13.105 -6.602 1.00 0.00 H new ATOM 245 N ALA A 18 1.019 10.949 -1.725 1.00 0.00 N ATOM 246 CA ALA A 18 1.957 9.870 -1.443 1.00 0.00 C ATOM 247 C ALA A 18 1.332 8.772 -0.564 1.00 0.00 C ATOM 248 O ALA A 18 1.703 7.608 -0.653 1.00 0.00 O ATOM 249 CB ALA A 18 3.215 10.465 -0.803 1.00 0.00 C ATOM 0 H ALA A 18 1.280 11.852 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 18 2.226 9.381 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.925 9.667 -0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.669 11.179 -1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.947 10.973 0.124 1.00 0.00 H new ATOM 255 N ARG A 19 0.327 9.149 0.247 1.00 0.00 N ATOM 256 CA ARG A 19 -0.363 8.216 1.142 1.00 0.00 C ATOM 257 C ARG A 19 -1.403 7.377 0.406 1.00 0.00 C ATOM 258 O ARG A 19 -1.418 6.162 0.567 1.00 0.00 O ATOM 259 CB ARG A 19 -0.969 8.977 2.335 1.00 0.00 C ATOM 260 CG ARG A 19 -0.711 8.241 3.664 1.00 0.00 C ATOM 261 CD ARG A 19 -0.113 9.173 4.729 1.00 0.00 C ATOM 262 NE ARG A 19 -1.137 10.028 5.350 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.022 9.657 6.269 1.00 0.00 C ATOM 264 NH1 ARG A 19 -2.040 8.422 6.744 1.00 0.00 N ATOM 265 NH2 ARG A 19 -2.907 10.499 6.733 1.00 0.00 N ATOM 0 H ARG A 19 -0.025 10.105 0.297 1.00 0.00 H new ATOM 0 HA ARG A 19 0.372 7.510 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.542 9.979 2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.042 9.095 2.186 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.646 7.821 4.034 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.033 7.406 3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.377 8.577 5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.655 9.799 4.274 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.171 11.001 5.045 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.366 7.735 6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.727 8.157 7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.926 11.459 6.390 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.579 10.196 7.438 1.00 0.00 H new ATOM 279 N TYR A 20 -2.221 8.015 -0.443 1.00 0.00 N ATOM 280 CA TYR A 20 -3.208 7.384 -1.314 1.00 0.00 C ATOM 281 C TYR A 20 -2.551 6.312 -2.201 1.00 0.00 C ATOM 282 O TYR A 20 -3.023 5.178 -2.263 1.00 0.00 O ATOM 283 CB TYR A 20 -3.865 8.476 -2.162 1.00 0.00 C ATOM 284 CG TYR A 20 -5.165 9.070 -1.618 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.234 9.584 -0.306 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.299 9.142 -2.452 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.417 10.183 0.155 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.481 9.751 -1.999 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.541 10.295 -0.699 1.00 0.00 C ATOM 290 OH TYR A 20 -8.662 10.952 -0.288 1.00 0.00 O ATOM 0 H TYR A 20 -2.208 9.030 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.965 6.879 -0.714 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.147 9.286 -2.292 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.065 8.066 -3.152 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.375 9.517 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.259 8.725 -3.448 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.470 10.560 1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.344 9.803 -2.646 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.333 10.932 -1.002 1.00 0.00 H new ATOM 300 N TYR A 21 -1.436 6.653 -2.861 1.00 0.00 N ATOM 301 CA TYR A 21 -0.700 5.735 -3.709 1.00 0.00 C ATOM 302 C TYR A 21 -0.132 4.542 -2.909 1.00 0.00 C ATOM 303 O TYR A 21 -0.249 3.387 -3.328 1.00 0.00 O ATOM 304 CB TYR A 21 0.427 6.498 -4.417 1.00 0.00 C ATOM 305 CG TYR A 21 0.891 5.870 -5.712 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.515 4.608 -5.706 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.700 6.544 -6.932 1.00 0.00 C ATOM 308 CE1 TYR A 21 1.940 4.016 -6.909 1.00 0.00 C ATOM 309 CE2 TYR A 21 1.144 5.975 -8.141 1.00 0.00 C ATOM 310 CZ TYR A 21 1.765 4.712 -8.128 1.00 0.00 C ATOM 311 OH TYR A 21 2.230 4.153 -9.277 1.00 0.00 O ATOM 0 H TYR A 21 -1.024 7.585 -2.814 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.386 5.322 -4.448 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.089 7.514 -4.621 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.278 6.575 -3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.669 4.091 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.209 7.506 -6.941 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.397 3.037 -6.902 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.009 6.504 -9.073 1.00 0.00 H new ATOM 0 HH TYR A 21 2.036 4.747 -10.032 1.00 0.00 H new ATOM 321 N SER A 22 0.464 4.812 -1.742 1.00 0.00 N ATOM 322 CA SER A 22 0.964 3.768 -0.838 1.00 0.00 C ATOM 323 C SER A 22 -0.167 2.836 -0.389 1.00 0.00 C ATOM 324 O SER A 22 -0.012 1.614 -0.391 1.00 0.00 O ATOM 325 CB SER A 22 1.656 4.430 0.358 1.00 0.00 C ATOM 326 OG SER A 22 2.213 3.455 1.224 1.00 0.00 O ATOM 0 H SER A 22 0.614 5.760 -1.397 1.00 0.00 H new ATOM 0 HA SER A 22 1.689 3.150 -1.368 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.441 5.099 0.005 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.939 5.041 0.906 1.00 0.00 H new ATOM 0 HG SER A 22 2.651 3.900 1.979 1.00 0.00 H new ATOM 332 N ALA A 23 -1.346 3.415 -0.093 1.00 0.00 N ATOM 333 CA ALA A 23 -2.556 2.662 0.202 1.00 0.00 C ATOM 334 C ALA A 23 -2.966 1.768 -0.972 1.00 0.00 C ATOM 335 O ALA A 23 -3.338 0.631 -0.727 1.00 0.00 O ATOM 336 CB ALA A 23 -3.697 3.594 0.613 1.00 0.00 C ATOM 0 H ALA A 23 -1.475 4.426 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.336 2.008 1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.589 3.005 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.408 4.152 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.909 4.290 -0.199 1.00 0.00 H new ATOM 342 N LEU A 24 -2.837 2.225 -2.228 1.00 0.00 N ATOM 343 CA LEU A 24 -3.080 1.392 -3.407 1.00 0.00 C ATOM 344 C LEU A 24 -2.161 0.165 -3.408 1.00 0.00 C ATOM 345 O LEU A 24 -2.652 -0.962 -3.497 1.00 0.00 O ATOM 346 CB LEU A 24 -2.929 2.193 -4.717 1.00 0.00 C ATOM 347 CG LEU A 24 -4.262 2.475 -5.435 1.00 0.00 C ATOM 348 CD1 LEU A 24 -3.988 3.344 -6.660 1.00 0.00 C ATOM 349 CD2 LEU A 24 -4.949 1.191 -5.915 1.00 0.00 C ATOM 0 H LEU A 24 -2.561 3.182 -2.450 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.113 1.048 -3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.439 3.141 -4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.273 1.645 -5.393 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.919 2.972 -4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.925 3.550 -7.177 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.533 4.283 -6.345 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.310 2.820 -7.334 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.884 1.444 -6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.295 0.667 -6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.157 0.548 -5.060 1.00 0.00 H new ATOM 361 N ARG A 25 -0.840 0.363 -3.266 1.00 0.00 N ATOM 362 CA ARG A 25 0.118 -0.761 -3.224 1.00 0.00 C ATOM 363 C ARG A 25 -0.246 -1.754 -2.127 1.00 0.00 C ATOM 364 O ARG A 25 -0.286 -2.956 -2.377 1.00 0.00 O ATOM 365 CB ARG A 25 1.561 -0.249 -3.049 1.00 0.00 C ATOM 366 CG ARG A 25 2.594 -1.116 -3.792 1.00 0.00 C ATOM 367 CD ARG A 25 2.355 -1.054 -5.308 1.00 0.00 C ATOM 368 NE ARG A 25 3.594 -1.226 -6.089 1.00 0.00 N ATOM 369 CZ ARG A 25 3.791 -0.807 -7.335 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.838 -0.211 -8.017 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.950 -0.969 -7.926 1.00 0.00 N ATOM 0 H ARG A 25 -0.410 1.284 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 25 0.060 -1.284 -4.178 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.625 0.777 -3.413 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.808 -0.227 -1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.602 -0.769 -3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.526 -2.148 -3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.642 -1.829 -5.591 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.902 -0.096 -5.561 1.00 0.00 H new ATOM 0 HE ARG A 25 4.368 -1.709 -5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.923 -0.061 -7.591 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.013 0.102 -8.972 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.717 -1.422 -7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.085 -0.642 -8.883 1.00 0.00 H new ATOM 385 N ARG A 26 -0.558 -1.245 -0.929 1.00 0.00 N ATOM 386 CA ARG A 26 -0.966 -2.069 0.204 1.00 0.00 C ATOM 387 C ARG A 26 -2.283 -2.784 -0.047 1.00 0.00 C ATOM 388 O ARG A 26 -2.337 -3.982 0.164 1.00 0.00 O ATOM 389 CB ARG A 26 -1.017 -1.234 1.481 1.00 0.00 C ATOM 390 CG ARG A 26 -0.789 -2.123 2.710 1.00 0.00 C ATOM 391 CD ARG A 26 -0.457 -1.283 3.948 1.00 0.00 C ATOM 392 NE ARG A 26 0.803 -0.530 3.770 1.00 0.00 N ATOM 393 CZ ARG A 26 2.043 -1.002 3.802 1.00 0.00 C ATOM 394 NH1 ARG A 26 2.299 -2.246 4.124 1.00 0.00 N ATOM 395 NH2 ARG A 26 3.054 -0.225 3.492 1.00 0.00 N ATOM 0 H ARG A 26 -0.533 -0.246 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.213 -2.847 0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.258 -0.453 1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.983 -0.736 1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.681 -2.720 2.901 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.025 -2.820 2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.273 -0.588 4.147 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.373 -1.933 4.819 1.00 0.00 H new ATOM 0 HE ARG A 26 0.708 0.472 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.535 -2.880 4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.262 -2.581 4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.888 0.745 3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.006 -0.591 3.518 1.00 0.00 H new ATOM 409 N TYR A 27 -3.314 -2.080 -0.522 1.00 0.00 N ATOM 410 CA TYR A 27 -4.627 -2.614 -0.882 1.00 0.00 C ATOM 411 C TYR A 27 -4.498 -3.749 -1.904 1.00 0.00 C ATOM 412 O TYR A 27 -5.103 -4.796 -1.736 1.00 0.00 O ATOM 413 CB TYR A 27 -5.500 -1.464 -1.410 1.00 0.00 C ATOM 414 CG TYR A 27 -6.950 -1.784 -1.735 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.772 -2.332 -0.734 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.500 -1.458 -2.994 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.138 -2.549 -0.978 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.874 -1.657 -3.240 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.704 -2.184 -2.221 1.00 0.00 C ATOM 420 OH TYR A 27 -11.044 -2.340 -2.403 1.00 0.00 O ATOM 0 H TYR A 27 -3.251 -1.073 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.104 -3.044 -0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.489 -0.664 -0.670 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.031 -1.070 -2.312 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.351 -2.587 0.227 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.867 -1.055 -3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.757 -2.996 -0.214 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.293 -1.408 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.288 -2.046 -3.305 1.00 0.00 H new ATOM 430 N ILE A 28 -3.655 -3.598 -2.922 1.00 0.00 N ATOM 431 CA ILE A 28 -3.427 -4.663 -3.904 1.00 0.00 C ATOM 432 C ILE A 28 -2.669 -5.851 -3.277 1.00 0.00 C ATOM 433 O ILE A 28 -2.940 -7.011 -3.613 1.00 0.00 O ATOM 434 CB ILE A 28 -2.735 -4.051 -5.142 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.634 -2.972 -5.808 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.395 -5.144 -6.169 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.831 -1.999 -6.683 1.00 0.00 C ATOM 0 H ILE A 28 -3.116 -2.749 -3.092 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.374 -5.088 -4.236 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.813 -3.578 -4.804 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.394 -3.462 -6.417 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.158 -2.412 -5.034 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.908 -4.692 -7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.724 -5.874 -5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.311 -5.642 -6.487 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.506 -1.266 -7.125 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.089 -1.487 -6.071 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.328 -2.553 -7.475 1.00 0.00 H new ATOM 448 N ASN A 29 -1.769 -5.590 -2.315 1.00 0.00 N ATOM 449 CA ASN A 29 -1.061 -6.610 -1.541 1.00 0.00 C ATOM 450 C ASN A 29 -2.019 -7.376 -0.605 1.00 0.00 C ATOM 451 O ASN A 29 -2.138 -8.587 -0.711 1.00 0.00 O ATOM 452 CB ASN A 29 0.118 -5.954 -0.788 1.00 0.00 C ATOM 453 CG ASN A 29 1.244 -6.926 -0.436 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.273 -8.068 -0.848 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.227 -6.460 0.306 1.00 0.00 N ATOM 0 H ASN A 29 -1.511 -4.639 -2.051 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.651 -7.359 -2.218 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.524 -5.149 -1.400 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.257 -5.500 0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.019 -7.059 0.538 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.196 -5.500 0.649 1.00 0.00 H new ATOM 462 N MET A 30 -2.753 -6.669 0.271 1.00 0.00 N ATOM 463 CA MET A 30 -3.707 -7.238 1.228 1.00 0.00 C ATOM 464 C MET A 30 -4.902 -7.918 0.551 1.00 0.00 C ATOM 465 O MET A 30 -5.374 -8.927 1.063 1.00 0.00 O ATOM 466 CB MET A 30 -4.194 -6.151 2.205 1.00 0.00 C ATOM 467 CG MET A 30 -4.827 -4.947 1.533 1.00 0.00 C ATOM 468 SD MET A 30 -6.557 -4.596 1.926 1.00 0.00 S ATOM 469 CE MET A 30 -6.309 -3.787 3.520 1.00 0.00 C ATOM 0 H MET A 30 -2.694 -5.653 0.331 1.00 0.00 H new ATOM 0 HA MET A 30 -3.175 -8.014 1.778 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.918 -6.592 2.890 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.350 -5.815 2.807 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.237 -4.067 1.790 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.746 -5.081 0.454 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.274 -3.491 3.932 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.818 -4.477 4.206 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.685 -2.903 3.386 1.00 0.00 H new