USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 166 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 17 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0264) USER MOD Single : A 25 MET CE :methyl 167:sc= -0.0713 (180deg=-0.32) USER MOD Single : A 26 SER OG : rot -87:sc= 0.779 USER MOD Single : A 27 GLN : amide:sc= 0.2 X(o=0.2,f=-0.064) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -173:sc=-0.000122 (180deg=-0.0947) USER MOD Single : A 36 MET CE :methyl 173:sc= 0 (180deg=-0.0453) USER MOD Single : A 37 GLN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -11.909 1.696 -2.319 1.00 0.00 N ATOM 216 CA LYS A 17 -11.091 0.599 -2.801 1.00 0.00 C ATOM 217 C LYS A 17 -9.918 1.147 -3.624 1.00 0.00 C ATOM 218 O LYS A 17 -8.848 0.544 -3.663 1.00 0.00 O ATOM 219 CB LYS A 17 -11.976 -0.370 -3.584 1.00 0.00 C ATOM 220 CG LYS A 17 -12.847 -1.235 -2.663 1.00 0.00 C ATOM 221 CD LYS A 17 -12.084 -2.460 -2.137 1.00 0.00 C ATOM 222 CE LYS A 17 -12.844 -3.169 -1.009 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.177 -3.636 -1.432 1.00 0.00 N ATOM 0 HA LYS A 17 -10.653 0.044 -1.971 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.616 0.193 -4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.349 -1.015 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.193 -0.635 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.733 -1.565 -3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.914 -3.160 -2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.104 -2.149 -1.774 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.259 -4.020 -0.660 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.952 -2.488 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.621 -4.167 -0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.770 -2.817 -1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.081 -4.254 -2.263 1.00 0.00 H new ATOM 237 N ALA A 18 -10.107 2.319 -4.239 1.00 0.00 N ATOM 238 CA ALA A 18 -9.076 3.038 -4.958 1.00 0.00 C ATOM 239 C ALA A 18 -8.083 3.622 -3.950 1.00 0.00 C ATOM 240 O ALA A 18 -6.876 3.528 -4.164 1.00 0.00 O ATOM 241 CB ALA A 18 -9.718 4.134 -5.814 1.00 0.00 C ATOM 0 H ALA A 18 -11.008 2.797 -4.245 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.536 2.366 -5.625 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.941 4.675 -6.355 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.408 3.682 -6.526 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.262 4.826 -5.171 1.00 0.00 H new ATOM 247 N ARG A 19 -8.578 4.201 -2.842 1.00 0.00 N ATOM 248 CA ARG A 19 -7.707 4.791 -1.831 1.00 0.00 C ATOM 249 C ARG A 19 -6.911 3.715 -1.085 1.00 0.00 C ATOM 250 O ARG A 19 -5.732 3.898 -0.788 1.00 0.00 O ATOM 251 CB ARG A 19 -8.554 5.638 -0.872 1.00 0.00 C ATOM 252 CG ARG A 19 -7.677 6.439 0.100 1.00 0.00 C ATOM 253 CD ARG A 19 -8.517 7.368 0.982 1.00 0.00 C ATOM 254 NE ARG A 19 -9.177 8.415 0.190 1.00 0.00 N ATOM 255 CZ ARG A 19 -9.945 9.395 0.695 1.00 0.00 C ATOM 256 NH1 ARG A 19 -10.163 9.483 2.015 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.499 10.292 -0.131 1.00 0.00 N ATOM 0 H ARG A 19 -9.574 4.269 -2.632 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.975 5.436 -2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.180 6.321 -1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.224 4.989 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.110 5.753 0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.953 7.027 -0.463 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.269 6.785 1.513 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.880 7.829 1.736 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.042 8.396 -0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.744 8.801 2.648 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.748 10.232 2.387 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.337 10.228 -1.136 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.083 11.039 0.245 1.00 0.00 H new ATOM 271 N VAL A 20 -7.573 2.598 -0.778 1.00 0.00 N ATOM 272 CA VAL A 20 -7.054 1.493 0.005 1.00 0.00 C ATOM 273 C VAL A 20 -6.010 0.751 -0.820 1.00 0.00 C ATOM 274 O VAL A 20 -4.978 0.349 -0.283 1.00 0.00 O ATOM 275 CB VAL A 20 -8.222 0.628 0.539 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.574 -0.598 -0.298 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.947 0.191 1.982 1.00 0.00 C ATOM 0 H VAL A 20 -8.532 2.439 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.535 1.838 0.900 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.091 1.283 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.404 -1.130 0.167 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.861 -0.283 -1.301 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.709 -1.258 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.777 -0.416 2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.028 -0.394 2.016 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.840 1.072 2.615 1.00 0.00 H new ATOM 287 N LEU A 21 -6.258 0.613 -2.130 1.00 0.00 N ATOM 288 CA LEU A 21 -5.285 0.044 -3.035 1.00 0.00 C ATOM 289 C LEU A 21 -4.090 0.975 -3.025 1.00 0.00 C ATOM 290 O LEU A 21 -3.011 0.510 -2.705 1.00 0.00 O ATOM 291 CB LEU A 21 -5.819 -0.077 -4.468 1.00 0.00 C ATOM 292 CG LEU A 21 -4.711 -0.568 -5.425 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.456 -2.060 -5.210 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.091 -0.289 -6.877 1.00 0.00 C ATOM 0 H LEU A 21 -7.132 0.893 -2.575 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.033 -0.965 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.659 -0.771 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.194 0.890 -4.804 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.793 -0.023 -5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.673 -2.397 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.141 -2.231 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.372 -2.618 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.297 -0.642 -7.535 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.019 -0.808 -7.116 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.228 0.783 -7.018 1.00 0.00 H new ATOM 306 N ALA A 22 -4.276 2.258 -3.372 1.00 0.00 N ATOM 307 CA ALA A 22 -3.204 3.244 -3.469 1.00 0.00 C ATOM 308 C ALA A 22 -2.275 3.201 -2.254 1.00 0.00 C ATOM 309 O ALA A 22 -1.054 3.254 -2.398 1.00 0.00 O ATOM 310 CB ALA A 22 -3.794 4.644 -3.661 1.00 0.00 C ATOM 0 H ALA A 22 -5.195 2.640 -3.596 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.597 2.995 -4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.986 5.373 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.385 4.667 -4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.431 4.890 -2.811 1.00 0.00 H new ATOM 316 N GLU A 23 -2.864 3.057 -1.063 1.00 0.00 N ATOM 317 CA GLU A 23 -2.138 2.939 0.186 1.00 0.00 C ATOM 318 C GLU A 23 -1.279 1.688 0.201 1.00 0.00 C ATOM 319 O GLU A 23 -0.126 1.717 0.623 1.00 0.00 O ATOM 320 CB GLU A 23 -3.150 2.899 1.338 1.00 0.00 C ATOM 321 CG GLU A 23 -2.527 3.267 2.690 1.00 0.00 C ATOM 322 CD GLU A 23 -2.025 4.708 2.720 1.00 0.00 C ATOM 323 OE1 GLU A 23 -0.823 4.928 2.846 1.00 0.00 O ATOM 324 OE2 GLU A 23 -2.979 5.675 2.600 1.00 0.00 O ATOM 0 H GLU A 23 -3.877 3.020 -0.948 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.475 3.797 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.968 3.586 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.581 1.900 1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.265 3.125 3.479 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.699 2.591 2.903 1.00 0.00 H new ATOM 332 N ALA A 24 -1.870 0.583 -0.245 1.00 0.00 N ATOM 333 CA ALA A 24 -1.234 -0.715 -0.211 1.00 0.00 C ATOM 334 C ALA A 24 -0.178 -0.846 -1.287 1.00 0.00 C ATOM 335 O ALA A 24 0.847 -1.458 -1.031 1.00 0.00 O ATOM 336 CB ALA A 24 -2.264 -1.838 -0.355 1.00 0.00 C ATOM 0 H ALA A 24 -2.810 0.571 -0.641 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.748 -0.806 0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.757 -2.803 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.982 -1.781 0.463 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.788 -1.732 -1.305 1.00 0.00 H new ATOM 342 N MET A 25 -0.402 -0.321 -2.492 1.00 0.00 N ATOM 343 CA MET A 25 0.552 -0.524 -3.560 1.00 0.00 C ATOM 344 C MET A 25 1.794 0.312 -3.283 1.00 0.00 C ATOM 345 O MET A 25 2.904 -0.162 -3.509 1.00 0.00 O ATOM 346 CB MET A 25 -0.076 -0.346 -4.942 1.00 0.00 C ATOM 347 CG MET A 25 -0.856 0.929 -5.259 1.00 0.00 C ATOM 348 SD MET A 25 0.067 2.489 -5.368 1.00 0.00 S ATOM 349 CE MET A 25 1.238 2.107 -6.696 1.00 0.00 C ATOM 0 H MET A 25 -1.220 0.235 -2.741 1.00 0.00 H new ATOM 0 HA MET A 25 0.880 -1.563 -3.581 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.725 -0.430 -5.677 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.748 -1.188 -5.106 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.370 0.778 -6.208 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.625 1.049 -4.496 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.714 3.026 -7.037 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.999 1.421 -6.324 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.707 1.644 -7.527 1.00 0.00 H new ATOM 359 N SER A 26 1.613 1.512 -2.717 1.00 0.00 N ATOM 360 CA SER A 26 2.724 2.341 -2.296 1.00 0.00 C ATOM 361 C SER A 26 3.499 1.653 -1.167 1.00 0.00 C ATOM 362 O SER A 26 4.709 1.821 -1.081 1.00 0.00 O ATOM 363 CB SER A 26 2.239 3.741 -1.904 1.00 0.00 C ATOM 364 OG SER A 26 1.310 3.689 -0.844 1.00 0.00 O ATOM 0 H SER A 26 0.696 1.923 -2.544 1.00 0.00 H new ATOM 0 HA SER A 26 3.412 2.469 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.092 4.354 -1.612 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.781 4.223 -2.767 1.00 0.00 H new ATOM 0 HG SER A 26 0.409 3.557 -1.205 1.00 0.00 H new ATOM 370 N GLN A 27 2.822 0.856 -0.329 1.00 0.00 N ATOM 371 CA GLN A 27 3.427 0.148 0.795 1.00 0.00 C ATOM 372 C GLN A 27 4.136 -1.142 0.365 1.00 0.00 C ATOM 373 O GLN A 27 5.184 -1.483 0.907 1.00 0.00 O ATOM 374 CB GLN A 27 2.328 -0.201 1.816 1.00 0.00 C ATOM 375 CG GLN A 27 2.871 -0.773 3.134 1.00 0.00 C ATOM 376 CD GLN A 27 3.884 0.144 3.816 1.00 0.00 C ATOM 377 OE1 GLN A 27 3.513 0.990 4.626 1.00 0.00 O ATOM 378 NE2 GLN A 27 5.170 -0.030 3.502 1.00 0.00 N ATOM 0 H GLN A 27 1.820 0.686 -0.420 1.00 0.00 H new ATOM 0 HA GLN A 27 4.178 0.806 1.232 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.746 0.695 2.031 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.646 -0.924 1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.039 -0.954 3.814 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.338 -1.738 2.938 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.437 -0.744 2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.885 0.551 3.940 1.00 0.00 H new ATOM 387 N VAL A 28 3.540 -1.886 -0.568 1.00 0.00 N ATOM 388 CA VAL A 28 4.029 -3.172 -1.051 1.00 0.00 C ATOM 389 C VAL A 28 5.295 -2.922 -1.863 1.00 0.00 C ATOM 390 O VAL A 28 6.324 -3.559 -1.651 1.00 0.00 O ATOM 391 CB VAL A 28 2.929 -3.844 -1.890 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.443 -5.071 -2.656 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.747 -4.274 -1.009 1.00 0.00 C ATOM 0 H VAL A 28 2.674 -1.597 -1.022 1.00 0.00 H new ATOM 0 HA VAL A 28 4.272 -3.844 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 28 2.603 -3.096 -2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.627 -5.508 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.243 -4.769 -3.332 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.824 -5.808 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.984 -4.746 -1.628 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.093 -4.983 -0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.323 -3.399 -0.516 1.00 0.00 H new ATOM 403 N THR A 29 5.211 -1.956 -2.778 1.00 0.00 N ATOM 404 CA THR A 29 6.350 -1.510 -3.568 1.00 0.00 C ATOM 405 C THR A 29 7.449 -0.942 -2.675 1.00 0.00 C ATOM 406 O THR A 29 8.626 -1.144 -2.954 1.00 0.00 O ATOM 407 CB THR A 29 5.886 -0.567 -4.671 1.00 0.00 C ATOM 408 OG1 THR A 29 6.683 -0.706 -5.828 1.00 0.00 O ATOM 409 CG2 THR A 29 5.853 0.884 -4.249 1.00 0.00 C ATOM 0 H THR A 29 4.345 -1.461 -2.990 1.00 0.00 H new ATOM 0 HA THR A 29 6.806 -2.363 -4.071 1.00 0.00 H new ATOM 0 HB THR A 29 4.860 -0.861 -4.893 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.363 -0.091 -6.521 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.514 1.498 -5.083 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.169 1.003 -3.409 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.853 1.199 -3.950 1.00 0.00 H new ATOM 417 N ASN A 30 7.061 -0.261 -1.592 1.00 0.00 N ATOM 418 CA ASN A 30 8.004 0.234 -0.592 1.00 0.00 C ATOM 419 C ASN A 30 8.676 -0.943 0.112 1.00 0.00 C ATOM 420 O ASN A 30 9.869 -0.906 0.392 1.00 0.00 O ATOM 421 CB ASN A 30 7.321 1.118 0.452 1.00 0.00 C ATOM 422 CG ASN A 30 8.321 1.674 1.464 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.959 2.693 1.212 1.00 0.00 O ATOM 424 ND2 ASN A 30 8.462 1.008 2.613 1.00 0.00 N ATOM 0 H ASN A 30 6.087 -0.039 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 30 8.746 0.838 -1.114 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.812 1.943 -0.047 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.558 0.541 0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.118 1.342 3.319 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.914 0.165 2.785 1.00 0.00 H new ATOM 431 N SER A 31 7.906 -1.995 0.400 1.00 0.00 N ATOM 432 CA SER A 31 8.425 -3.190 1.048 1.00 0.00 C ATOM 433 C SER A 31 9.488 -3.830 0.155 1.00 0.00 C ATOM 434 O SER A 31 10.473 -4.354 0.664 1.00 0.00 O ATOM 435 CB SER A 31 7.298 -4.169 1.397 1.00 0.00 C ATOM 436 OG SER A 31 7.792 -5.188 2.240 1.00 0.00 O ATOM 0 H SER A 31 6.909 -2.037 0.189 1.00 0.00 H new ATOM 0 HA SER A 31 8.892 -2.912 1.993 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.484 -3.639 1.891 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.888 -4.605 0.486 1.00 0.00 H new ATOM 0 HG SER A 31 7.067 -5.810 2.461 1.00 0.00 H new ATOM 442 N ALA A 32 9.300 -3.754 -1.168 1.00 0.00 N ATOM 443 CA ALA A 32 10.279 -4.215 -2.146 1.00 0.00 C ATOM 444 C ALA A 32 11.407 -3.194 -2.340 1.00 0.00 C ATOM 445 O ALA A 32 12.524 -3.577 -2.675 1.00 0.00 O ATOM 446 CB ALA A 32 9.588 -4.569 -3.455 1.00 0.00 C ATOM 0 H ALA A 32 8.455 -3.367 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 32 10.750 -5.121 -1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.329 -4.912 -4.177 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.860 -5.361 -3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.079 -3.689 -3.848 1.00 0.00 H new ATOM 452 N THR A 33 11.150 -1.898 -2.119 1.00 0.00 N ATOM 453 CA THR A 33 12.193 -0.878 -2.163 1.00 0.00 C ATOM 454 C THR A 33 13.152 -1.129 -1.011 1.00 0.00 C ATOM 455 O THR A 33 14.346 -0.889 -1.141 1.00 0.00 O ATOM 456 CB THR A 33 11.603 0.547 -2.130 1.00 0.00 C ATOM 457 OG1 THR A 33 12.133 1.289 -3.208 1.00 0.00 O ATOM 458 CG2 THR A 33 11.846 1.343 -0.834 1.00 0.00 C ATOM 0 H THR A 33 10.221 -1.535 -1.907 1.00 0.00 H new ATOM 0 HA THR A 33 12.736 -0.948 -3.106 1.00 0.00 H new ATOM 0 HB THR A 33 10.524 0.407 -2.197 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.761 2.196 -3.195 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.389 2.329 -0.921 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.404 0.811 0.008 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.918 1.454 -0.671 1.00 0.00 H new ATOM 466 N ILE A 34 12.640 -1.630 0.117 1.00 0.00 N ATOM 467 CA ILE A 34 13.495 -2.011 1.215 1.00 0.00 C ATOM 468 C ILE A 34 14.423 -3.116 0.734 1.00 0.00 C ATOM 469 O ILE A 34 15.581 -3.105 1.117 1.00 0.00 O ATOM 470 CB ILE A 34 12.688 -2.392 2.464 1.00 0.00 C ATOM 471 CG1 ILE A 34 12.248 -1.082 3.136 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.536 -3.262 3.404 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.464 -1.331 4.419 1.00 0.00 C ATOM 0 H ILE A 34 11.644 -1.776 0.281 1.00 0.00 H new ATOM 0 HA ILE A 34 14.102 -1.162 1.530 1.00 0.00 H new ATOM 0 HB ILE A 34 11.811 -2.984 2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.127 -0.477 3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.634 -0.508 2.442 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.950 -3.524 4.285 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.837 -4.172 2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.424 -2.708 3.710 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.174 -0.377 4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.570 -1.913 4.192 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.086 -1.882 5.124 1.00 0.00 H new ATOM 485 N MET A 35 13.943 -4.044 -0.100 1.00 0.00 N ATOM 486 CA MET A 35 14.753 -5.153 -0.590 1.00 0.00 C ATOM 487 C MET A 35 15.882 -4.620 -1.463 1.00 0.00 C ATOM 488 O MET A 35 17.025 -5.053 -1.330 1.00 0.00 O ATOM 489 CB MET A 35 13.914 -6.157 -1.375 1.00 0.00 C ATOM 490 CG MET A 35 12.745 -6.662 -0.540 1.00 0.00 C ATOM 491 SD MET A 35 13.125 -7.576 0.983 1.00 0.00 S ATOM 492 CE MET A 35 14.017 -8.999 0.305 1.00 0.00 C ATOM 0 H MET A 35 12.985 -4.044 -0.451 1.00 0.00 H new ATOM 0 HA MET A 35 15.171 -5.672 0.272 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.540 -5.690 -2.286 1.00 0.00 H new ATOM 0 HB3 MET A 35 14.537 -6.997 -1.680 1.00 0.00 H new ATOM 0 HG2 MET A 35 12.130 -5.803 -0.271 1.00 0.00 H new ATOM 0 HG3 MET A 35 12.134 -7.305 -1.173 1.00 0.00 H new ATOM 0 HE1 MET A 35 14.211 -9.719 1.100 1.00 0.00 H new ATOM 0 HE2 MET A 35 13.415 -9.470 -0.472 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.963 -8.666 -0.121 1.00 0.00 H new ATOM 502 N MET A 36 15.552 -3.668 -2.347 1.00 0.00 N ATOM 503 CA MET A 36 16.509 -3.094 -3.278 1.00 0.00 C ATOM 504 C MET A 36 17.568 -2.295 -2.510 1.00 0.00 C ATOM 505 O MET A 36 18.747 -2.314 -2.854 1.00 0.00 O ATOM 506 CB MET A 36 15.736 -2.305 -4.350 1.00 0.00 C ATOM 507 CG MET A 36 15.656 -0.790 -4.153 1.00 0.00 C ATOM 508 SD MET A 36 17.055 0.184 -4.779 1.00 0.00 S ATOM 509 CE MET A 36 16.757 0.088 -6.564 1.00 0.00 C ATOM 0 H MET A 36 14.612 -3.280 -2.430 1.00 0.00 H new ATOM 0 HA MET A 36 17.072 -3.860 -3.812 1.00 0.00 H new ATOM 0 HB2 MET A 36 16.198 -2.500 -5.318 1.00 0.00 H new ATOM 0 HB3 MET A 36 14.720 -2.698 -4.397 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.747 -0.431 -4.636 1.00 0.00 H new ATOM 0 HG3 MET A 36 15.551 -0.590 -3.087 1.00 0.00 H new ATOM 0 HE1 MET A 36 17.458 0.739 -7.086 1.00 0.00 H new ATOM 0 HE2 MET A 36 16.896 -0.939 -6.901 1.00 0.00 H new ATOM 0 HE3 MET A 36 15.737 0.406 -6.780 1.00 0.00 H new ATOM 519 N GLN A 37 17.127 -1.635 -1.435 1.00 0.00 N ATOM 520 CA GLN A 37 17.899 -0.842 -0.510 1.00 0.00 C ATOM 521 C GLN A 37 18.779 -1.729 0.383 1.00 0.00 C ATOM 522 O GLN A 37 19.890 -1.331 0.723 1.00 0.00 O ATOM 523 CB GLN A 37 16.872 -0.007 0.261 1.00 0.00 C ATOM 524 CG GLN A 37 17.492 0.761 1.408 1.00 0.00 C ATOM 525 CD GLN A 37 16.536 1.796 1.998 1.00 0.00 C ATOM 526 OE1 GLN A 37 16.845 2.984 2.026 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.371 1.352 2.474 1.00 0.00 N ATOM 0 H GLN A 37 16.139 -1.651 -1.180 1.00 0.00 H new ATOM 0 HA GLN A 37 18.612 -0.186 -1.010 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.391 0.693 -0.422 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.092 -0.663 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.794 0.063 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.396 1.261 1.061 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.149 0.357 2.433 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.702 2.007 2.878 1.00 0.00 H new