USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -169:sc= 0 (180deg=-0.129) USER MOD Single : A 26 SER OG : rot -13:sc= 0.529 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 102:sc= 1.1 USER MOD Single : A 30 ASN : amide:sc= -0.272 X(o=-0.27,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 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 164:sc= -0.0534 (180deg=-0.376) USER MOD Single : A 37 GLN : amide:sc= -0.067 X(o=-0.067,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -10.877 -4.673 4.654 1.00 0.00 N ATOM 216 CA LYS A 17 -10.094 -5.072 3.498 1.00 0.00 C ATOM 217 C LYS A 17 -9.251 -3.869 3.038 1.00 0.00 C ATOM 218 O LYS A 17 -8.179 -4.034 2.464 1.00 0.00 O ATOM 219 CB LYS A 17 -11.008 -5.622 2.403 1.00 0.00 C ATOM 220 CG LYS A 17 -10.207 -6.342 1.312 1.00 0.00 C ATOM 221 CD LYS A 17 -11.147 -6.934 0.258 1.00 0.00 C ATOM 222 CE LYS A 17 -10.339 -7.658 -0.824 1.00 0.00 C ATOM 223 NZ LYS A 17 -11.216 -8.238 -1.857 1.00 0.00 N ATOM 0 HA LYS A 17 -9.409 -5.881 3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.729 -6.312 2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.578 -4.806 1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.516 -5.644 0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.606 -7.134 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.842 -7.629 0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.745 -6.142 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.642 -6.960 -1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.742 -8.447 -0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.637 -8.720 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.864 -8.922 -1.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.767 -7.481 -2.310 1.00 0.00 H new ATOM 237 N ALA A 18 -9.731 -2.654 3.339 1.00 0.00 N ATOM 238 CA ALA A 18 -9.041 -1.403 3.107 1.00 0.00 C ATOM 239 C ALA A 18 -7.813 -1.340 4.020 1.00 0.00 C ATOM 240 O ALA A 18 -6.721 -1.004 3.566 1.00 0.00 O ATOM 241 CB ALA A 18 -10.008 -0.253 3.413 1.00 0.00 C ATOM 0 H ALA A 18 -10.648 -2.524 3.767 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.710 -1.324 2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.506 0.699 3.244 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.878 -0.326 2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.329 -0.314 4.453 1.00 0.00 H new ATOM 247 N ARG A 19 -7.993 -1.678 5.306 1.00 0.00 N ATOM 248 CA ARG A 19 -6.934 -1.613 6.306 1.00 0.00 C ATOM 249 C ARG A 19 -5.859 -2.668 6.044 1.00 0.00 C ATOM 250 O ARG A 19 -4.664 -2.397 6.131 1.00 0.00 O ATOM 251 CB ARG A 19 -7.565 -1.840 7.686 1.00 0.00 C ATOM 252 CG ARG A 19 -6.688 -1.371 8.858 1.00 0.00 C ATOM 253 CD ARG A 19 -6.360 0.130 8.832 1.00 0.00 C ATOM 254 NE ARG A 19 -7.535 0.957 8.516 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.558 1.220 9.347 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.555 0.767 10.609 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.596 1.943 8.906 1.00 0.00 N ATOM 0 H ARG A 19 -8.885 -2.005 5.676 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.453 -0.636 6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.520 -1.317 7.728 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.778 -2.902 7.807 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.195 -1.605 9.794 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.756 -1.936 8.850 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.960 0.428 9.801 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.580 0.316 8.094 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.577 1.367 7.583 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.769 0.214 10.951 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.339 0.975 11.227 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.606 2.289 7.947 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.377 2.147 9.530 1.00 0.00 H new ATOM 271 N VAL A 20 -6.321 -3.882 5.745 1.00 0.00 N ATOM 272 CA VAL A 20 -5.525 -5.080 5.557 1.00 0.00 C ATOM 273 C VAL A 20 -4.694 -4.939 4.286 1.00 0.00 C ATOM 274 O VAL A 20 -3.525 -5.323 4.264 1.00 0.00 O ATOM 275 CB VAL A 20 -6.434 -6.332 5.611 1.00 0.00 C ATOM 276 CG1 VAL A 20 -6.944 -6.832 4.262 1.00 0.00 C ATOM 277 CG2 VAL A 20 -5.717 -7.480 6.330 1.00 0.00 C ATOM 0 H VAL A 20 -7.318 -4.058 5.622 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.809 -5.213 6.368 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.316 -6.004 6.161 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.570 -7.711 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.529 -6.048 3.781 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.097 -7.094 3.627 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.368 -8.354 6.360 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.801 -7.729 5.795 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.471 -7.175 7.347 1.00 0.00 H new ATOM 287 N LEU A 21 -5.286 -4.338 3.247 1.00 0.00 N ATOM 288 CA LEU A 21 -4.572 -4.035 2.026 1.00 0.00 C ATOM 289 C LEU A 21 -3.533 -2.975 2.343 1.00 0.00 C ATOM 290 O LEU A 21 -2.382 -3.183 2.007 1.00 0.00 O ATOM 291 CB LEU A 21 -5.528 -3.531 0.946 1.00 0.00 C ATOM 292 CG LEU A 21 -4.791 -3.075 -0.326 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.212 -4.266 -1.100 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.808 -2.341 -1.194 1.00 0.00 C ATOM 0 H LEU A 21 -6.266 -4.055 3.240 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.093 -4.937 1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.232 -4.323 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.112 -2.700 1.341 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.954 -2.431 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.699 -3.906 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.505 -4.803 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.020 -4.937 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.326 -1.999 -2.110 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.626 -3.016 -1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.200 -1.483 -0.648 1.00 0.00 H new ATOM 306 N ALA A 22 -3.912 -1.857 2.976 1.00 0.00 N ATOM 307 CA ALA A 22 -2.980 -0.784 3.310 1.00 0.00 C ATOM 308 C ALA A 22 -1.751 -1.307 4.066 1.00 0.00 C ATOM 309 O ALA A 22 -0.635 -0.861 3.808 1.00 0.00 O ATOM 310 CB ALA A 22 -3.698 0.304 4.112 1.00 0.00 C ATOM 0 H ALA A 22 -4.872 -1.676 3.268 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.617 -0.352 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.995 1.100 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.517 0.712 3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.095 -0.125 5.032 1.00 0.00 H new ATOM 316 N GLU A 23 -1.960 -2.274 4.969 1.00 0.00 N ATOM 317 CA GLU A 23 -0.911 -2.914 5.749 1.00 0.00 C ATOM 318 C GLU A 23 0.030 -3.698 4.843 1.00 0.00 C ATOM 319 O GLU A 23 1.247 -3.639 4.991 1.00 0.00 O ATOM 320 CB GLU A 23 -1.558 -3.861 6.767 1.00 0.00 C ATOM 321 CG GLU A 23 -0.614 -4.229 7.919 1.00 0.00 C ATOM 322 CD GLU A 23 -0.240 -3.019 8.771 1.00 0.00 C ATOM 323 OE1 GLU A 23 0.920 -2.614 8.768 1.00 0.00 O ATOM 324 OE2 GLU A 23 -1.255 -2.460 9.491 1.00 0.00 O ATOM 0 H GLU A 23 -2.890 -2.637 5.177 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.331 -2.149 6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.455 -3.393 7.173 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.876 -4.771 6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.089 -4.981 8.549 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.292 -4.679 7.514 1.00 0.00 H new ATOM 332 N ALA A 24 -0.556 -4.453 3.913 1.00 0.00 N ATOM 333 CA ALA A 24 0.204 -5.279 2.988 1.00 0.00 C ATOM 334 C ALA A 24 0.916 -4.428 1.953 1.00 0.00 C ATOM 335 O ALA A 24 2.033 -4.746 1.574 1.00 0.00 O ATOM 336 CB ALA A 24 -0.705 -6.285 2.278 1.00 0.00 C ATOM 0 H ALA A 24 -1.566 -4.506 3.784 1.00 0.00 H new ATOM 0 HA ALA A 24 0.947 -5.820 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.112 -6.890 1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.178 -6.932 3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.473 -5.750 1.719 1.00 0.00 H new ATOM 342 N MET A 25 0.272 -3.369 1.467 1.00 0.00 N ATOM 343 CA MET A 25 0.810 -2.507 0.445 1.00 0.00 C ATOM 344 C MET A 25 2.048 -1.878 1.033 1.00 0.00 C ATOM 345 O MET A 25 3.121 -2.049 0.477 1.00 0.00 O ATOM 346 CB MET A 25 -0.218 -1.447 0.052 1.00 0.00 C ATOM 347 CG MET A 25 -1.318 -2.042 -0.827 1.00 0.00 C ATOM 348 SD MET A 25 -0.855 -2.455 -2.533 1.00 0.00 S ATOM 349 CE MET A 25 -0.595 -0.801 -3.224 1.00 0.00 C ATOM 0 H MET A 25 -0.656 -3.090 1.786 1.00 0.00 H new ATOM 0 HA MET A 25 1.053 -3.060 -0.463 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.660 -1.015 0.950 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.278 -0.636 -0.481 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.688 -2.947 -0.345 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.148 -1.336 -0.860 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.497 -0.871 -4.307 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.445 -0.165 -2.976 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.314 -0.370 -2.805 1.00 0.00 H new ATOM 359 N SER A 26 1.907 -1.230 2.194 1.00 0.00 N ATOM 360 CA SER A 26 3.036 -0.607 2.869 1.00 0.00 C ATOM 361 C SER A 26 4.215 -1.576 3.014 1.00 0.00 C ATOM 362 O SER A 26 5.354 -1.168 2.824 1.00 0.00 O ATOM 363 CB SER A 26 2.606 0.002 4.208 1.00 0.00 C ATOM 364 OG SER A 26 2.152 -0.993 5.097 1.00 0.00 O ATOM 0 H SER A 26 1.017 -1.127 2.682 1.00 0.00 H new ATOM 0 HA SER A 26 3.391 0.213 2.245 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.445 0.537 4.654 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.815 0.733 4.041 1.00 0.00 H new ATOM 0 HG SER A 26 2.007 -1.829 4.606 1.00 0.00 H new ATOM 370 N GLN A 27 3.936 -2.857 3.283 1.00 0.00 N ATOM 371 CA GLN A 27 4.929 -3.910 3.464 1.00 0.00 C ATOM 372 C GLN A 27 5.583 -4.321 2.140 1.00 0.00 C ATOM 373 O GLN A 27 6.792 -4.539 2.085 1.00 0.00 O ATOM 374 CB GLN A 27 4.227 -5.122 4.102 1.00 0.00 C ATOM 375 CG GLN A 27 5.225 -6.109 4.713 1.00 0.00 C ATOM 376 CD GLN A 27 4.510 -7.313 5.322 1.00 0.00 C ATOM 377 OE1 GLN A 27 4.632 -8.429 4.823 1.00 0.00 O ATOM 378 NE2 GLN A 27 3.761 -7.091 6.404 1.00 0.00 N ATOM 0 H GLN A 27 2.979 -3.195 3.383 1.00 0.00 H new ATOM 0 HA GLN A 27 5.726 -3.536 4.107 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.540 -4.777 4.874 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.629 -5.632 3.347 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.922 -6.447 3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.814 -5.606 5.480 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.686 -6.149 6.788 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.264 -7.863 6.847 1.00 0.00 H new ATOM 387 N VAL A 28 4.775 -4.467 1.086 1.00 0.00 N ATOM 388 CA VAL A 28 5.185 -4.951 -0.228 1.00 0.00 C ATOM 389 C VAL A 28 6.079 -3.889 -0.854 1.00 0.00 C ATOM 390 O VAL A 28 7.186 -4.164 -1.308 1.00 0.00 O ATOM 391 CB VAL A 28 3.931 -5.218 -1.080 1.00 0.00 C ATOM 392 CG1 VAL A 28 4.267 -5.477 -2.555 1.00 0.00 C ATOM 393 CG2 VAL A 28 3.130 -6.410 -0.537 1.00 0.00 C ATOM 0 H VAL A 28 3.781 -4.242 1.130 1.00 0.00 H new ATOM 0 HA VAL A 28 5.741 -5.886 -0.158 1.00 0.00 H new ATOM 0 HB VAL A 28 3.330 -4.311 -1.017 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.347 -5.659 -3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.776 -4.607 -2.970 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.917 -6.349 -2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.251 -6.572 -1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.754 -7.304 -0.550 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.816 -6.202 0.486 1.00 0.00 H new ATOM 403 N THR A 29 5.578 -2.658 -0.839 1.00 0.00 N ATOM 404 CA THR A 29 6.203 -1.447 -1.249 1.00 0.00 C ATOM 405 C THR A 29 7.523 -1.226 -0.500 1.00 0.00 C ATOM 406 O THR A 29 8.489 -0.769 -1.105 1.00 0.00 O ATOM 407 CB THR A 29 5.092 -0.435 -0.970 1.00 0.00 C ATOM 408 OG1 THR A 29 3.942 -0.788 -1.721 1.00 0.00 O ATOM 409 CG2 THR A 29 5.427 0.957 -1.372 1.00 0.00 C ATOM 0 H THR A 29 4.630 -2.489 -0.503 1.00 0.00 H new ATOM 0 HA THR A 29 6.533 -1.399 -2.287 1.00 0.00 H new ATOM 0 HB THR A 29 4.937 -0.462 0.109 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.291 -1.228 -1.135 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.588 1.614 -1.141 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.310 1.291 -0.827 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.628 0.988 -2.443 1.00 0.00 H new ATOM 417 N ASN A 30 7.591 -1.599 0.786 1.00 0.00 N ATOM 418 CA ASN A 30 8.828 -1.544 1.569 1.00 0.00 C ATOM 419 C ASN A 30 9.806 -2.612 1.102 1.00 0.00 C ATOM 420 O ASN A 30 11.002 -2.366 1.032 1.00 0.00 O ATOM 421 CB ASN A 30 8.577 -1.760 3.063 1.00 0.00 C ATOM 422 CG ASN A 30 9.647 -1.111 3.942 1.00 0.00 C ATOM 423 OD1 ASN A 30 9.345 -0.206 4.716 1.00 0.00 O ATOM 424 ND2 ASN A 30 10.897 -1.566 3.839 1.00 0.00 N ATOM 0 H ASN A 30 6.788 -1.947 1.310 1.00 0.00 H new ATOM 0 HA ASN A 30 9.242 -0.547 1.416 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.601 -1.352 3.326 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.542 -2.830 3.270 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.636 -1.161 4.413 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.113 -2.319 3.186 1.00 0.00 H new ATOM 431 N SER A 31 9.300 -3.812 0.821 1.00 0.00 N ATOM 432 CA SER A 31 10.114 -4.921 0.337 1.00 0.00 C ATOM 433 C SER A 31 10.753 -4.540 -1.001 1.00 0.00 C ATOM 434 O SER A 31 11.901 -4.888 -1.268 1.00 0.00 O ATOM 435 CB SER A 31 9.280 -6.203 0.234 1.00 0.00 C ATOM 436 OG SER A 31 10.121 -7.307 -0.022 1.00 0.00 O ATOM 0 H SER A 31 8.311 -4.041 0.924 1.00 0.00 H new ATOM 0 HA SER A 31 10.914 -5.123 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.728 -6.363 1.160 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.543 -6.104 -0.563 1.00 0.00 H new ATOM 0 HG SER A 31 9.581 -8.122 -0.085 1.00 0.00 H new ATOM 442 N ALA A 32 10.010 -3.793 -1.824 1.00 0.00 N ATOM 443 CA ALA A 32 10.516 -3.258 -3.079 1.00 0.00 C ATOM 444 C ALA A 32 11.468 -2.089 -2.816 1.00 0.00 C ATOM 445 O ALA A 32 12.441 -1.925 -3.543 1.00 0.00 O ATOM 446 CB ALA A 32 9.356 -2.843 -3.984 1.00 0.00 C ATOM 0 H ALA A 32 9.039 -3.545 -1.632 1.00 0.00 H new ATOM 0 HA ALA A 32 11.080 -4.035 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.749 -2.445 -4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.730 -3.710 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.761 -2.078 -3.485 1.00 0.00 H new ATOM 452 N THR A 33 11.226 -1.283 -1.776 1.00 0.00 N ATOM 453 CA THR A 33 12.152 -0.220 -1.397 1.00 0.00 C ATOM 454 C THR A 33 13.457 -0.837 -0.912 1.00 0.00 C ATOM 455 O THR A 33 14.520 -0.269 -1.121 1.00 0.00 O ATOM 456 CB THR A 33 11.533 0.721 -0.339 1.00 0.00 C ATOM 457 OG1 THR A 33 11.548 2.045 -0.828 1.00 0.00 O ATOM 458 CG2 THR A 33 12.224 0.708 1.038 1.00 0.00 C ATOM 0 H THR A 33 10.397 -1.350 -1.185 1.00 0.00 H new ATOM 0 HA THR A 33 12.361 0.397 -2.271 1.00 0.00 H new ATOM 0 HB THR A 33 10.523 0.344 -0.178 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.155 2.645 -0.160 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.714 1.401 1.707 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.182 -0.298 1.456 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.265 1.011 0.926 1.00 0.00 H new ATOM 466 N ILE A 34 13.389 -2.007 -0.275 1.00 0.00 N ATOM 467 CA ILE A 34 14.572 -2.726 0.129 1.00 0.00 C ATOM 468 C ILE A 34 15.339 -3.141 -1.114 1.00 0.00 C ATOM 469 O ILE A 34 16.558 -3.050 -1.100 1.00 0.00 O ATOM 470 CB ILE A 34 14.212 -3.895 1.060 1.00 0.00 C ATOM 471 CG1 ILE A 34 14.102 -3.311 2.477 1.00 0.00 C ATOM 472 CG2 ILE A 34 15.265 -5.008 0.987 1.00 0.00 C ATOM 473 CD1 ILE A 34 13.698 -4.362 3.502 1.00 0.00 C ATOM 0 H ILE A 34 12.513 -2.470 -0.032 1.00 0.00 H new ATOM 0 HA ILE A 34 15.229 -2.086 0.718 1.00 0.00 H new ATOM 0 HB ILE A 34 13.270 -4.355 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 34 15.059 -2.875 2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 34 13.370 -2.503 2.480 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.983 -5.821 1.656 1.00 0.00 H new ATOM 0 HG22 ILE A 34 15.327 -5.384 -0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 34 16.235 -4.611 1.287 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.633 -3.902 4.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.728 -4.780 3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 34 14.443 -5.157 3.521 1.00 0.00 H new ATOM 485 N MET A 35 14.650 -3.572 -2.175 1.00 0.00 N ATOM 486 CA MET A 35 15.290 -4.040 -3.392 1.00 0.00 C ATOM 487 C MET A 35 15.874 -2.875 -4.193 1.00 0.00 C ATOM 488 O MET A 35 16.919 -3.039 -4.818 1.00 0.00 O ATOM 489 CB MET A 35 14.358 -4.983 -4.125 1.00 0.00 C ATOM 490 CG MET A 35 13.733 -4.355 -5.337 1.00 0.00 C ATOM 491 SD MET A 35 14.640 -4.496 -6.900 1.00 0.00 S ATOM 492 CE MET A 35 13.460 -3.671 -7.998 1.00 0.00 C ATOM 0 H MET A 35 13.631 -3.603 -2.207 1.00 0.00 H new ATOM 0 HA MET A 35 16.171 -4.643 -3.170 1.00 0.00 H new ATOM 0 HB2 MET A 35 14.911 -5.872 -4.426 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.572 -5.312 -3.445 1.00 0.00 H new ATOM 0 HG2 MET A 35 12.747 -4.798 -5.477 1.00 0.00 H new ATOM 0 HG3 MET A 35 13.580 -3.296 -5.129 1.00 0.00 H new ATOM 0 HE1 MET A 35 13.853 -3.663 -9.015 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.511 -4.207 -7.980 1.00 0.00 H new ATOM 0 HE3 MET A 35 13.304 -2.646 -7.661 1.00 0.00 H new ATOM 502 N MET A 36 15.242 -1.693 -4.141 1.00 0.00 N ATOM 503 CA MET A 36 15.758 -0.510 -4.805 1.00 0.00 C ATOM 504 C MET A 36 17.005 -0.022 -4.062 1.00 0.00 C ATOM 505 O MET A 36 18.033 0.265 -4.672 1.00 0.00 O ATOM 506 CB MET A 36 14.615 0.511 -4.955 1.00 0.00 C ATOM 507 CG MET A 36 14.525 1.609 -3.899 1.00 0.00 C ATOM 508 SD MET A 36 15.641 3.033 -4.075 1.00 0.00 S ATOM 509 CE MET A 36 15.070 3.737 -5.643 1.00 0.00 C ATOM 0 H MET A 36 14.367 -1.541 -3.639 1.00 0.00 H new ATOM 0 HA MET A 36 16.099 -0.710 -5.821 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.711 0.987 -5.931 1.00 0.00 H new ATOM 0 HB3 MET A 36 13.671 -0.035 -4.958 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.501 1.983 -3.888 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.709 1.155 -2.925 1.00 0.00 H new ATOM 0 HE1 MET A 36 15.450 4.753 -5.745 1.00 0.00 H new ATOM 0 HE2 MET A 36 15.435 3.128 -6.470 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.980 3.754 -5.659 1.00 0.00 H new ATOM 519 N GLN A 37 16.918 -0.012 -2.728 1.00 0.00 N ATOM 520 CA GLN A 37 17.967 0.297 -1.787 1.00 0.00 C ATOM 521 C GLN A 37 19.136 -0.675 -1.975 1.00 0.00 C ATOM 522 O GLN A 37 20.291 -0.265 -1.884 1.00 0.00 O ATOM 523 CB GLN A 37 17.321 0.242 -0.397 1.00 0.00 C ATOM 524 CG GLN A 37 18.337 0.436 0.707 1.00 0.00 C ATOM 525 CD GLN A 37 17.699 0.682 2.072 1.00 0.00 C ATOM 526 OE1 GLN A 37 18.030 1.656 2.744 1.00 0.00 O ATOM 527 NE2 GLN A 37 16.787 -0.198 2.491 1.00 0.00 N ATOM 0 H GLN A 37 16.042 -0.238 -2.256 1.00 0.00 H new ATOM 0 HA GLN A 37 18.398 1.287 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.553 1.012 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.822 -0.718 -0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 37 18.975 -0.446 0.764 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.981 1.279 0.456 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.539 -0.994 1.904 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.338 -0.074 3.398 1.00 0.00 H new