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 -178:sc= 0 (180deg=-0.000235) USER MOD Single : A 26 SER OG : rot -8:sc= 0.979 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 154:sc= 0.815 USER MOD Single : A 30 ASN : amide:sc= -0.42 X(o=-0.42,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 174:sc= -0.0769 (180deg=-0.181) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -14.443 -2.518 5.937 1.00 0.00 N ATOM 216 CA LYS A 17 -13.742 -2.778 4.695 1.00 0.00 C ATOM 217 C LYS A 17 -12.784 -1.622 4.399 1.00 0.00 C ATOM 218 O LYS A 17 -11.746 -1.822 3.775 1.00 0.00 O ATOM 219 CB LYS A 17 -14.738 -3.042 3.568 1.00 0.00 C ATOM 220 CG LYS A 17 -14.058 -3.731 2.375 1.00 0.00 C ATOM 221 CD LYS A 17 -15.072 -4.093 1.285 1.00 0.00 C ATOM 222 CE LYS A 17 -15.951 -5.287 1.677 1.00 0.00 C ATOM 223 NZ LYS A 17 -17.119 -5.395 0.792 1.00 0.00 N ATOM 0 HA LYS A 17 -13.138 -3.681 4.784 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.551 -3.667 3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.181 -2.101 3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.295 -3.073 1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.550 -4.633 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.706 -3.230 1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.541 -4.324 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.366 -6.205 1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.282 -5.176 2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.697 -6.211 1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -17.687 -4.527 0.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.800 -5.524 -0.189 1.00 0.00 H new ATOM 237 N ALA A 18 -13.114 -0.417 4.879 1.00 0.00 N ATOM 238 CA ALA A 18 -12.242 0.735 4.778 1.00 0.00 C ATOM 239 C ALA A 18 -11.053 0.533 5.719 1.00 0.00 C ATOM 240 O ALA A 18 -9.928 0.850 5.340 1.00 0.00 O ATOM 241 CB ALA A 18 -13.008 2.021 5.100 1.00 0.00 C ATOM 0 H ALA A 18 -13.999 -0.224 5.348 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.871 0.835 3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.336 2.875 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.832 2.140 4.396 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.402 1.965 6.115 1.00 0.00 H new ATOM 247 N ARG A 19 -11.281 -0.021 6.925 1.00 0.00 N ATOM 248 CA ARG A 19 -10.190 -0.258 7.864 1.00 0.00 C ATOM 249 C ARG A 19 -9.269 -1.377 7.367 1.00 0.00 C ATOM 250 O ARG A 19 -8.048 -1.276 7.471 1.00 0.00 O ATOM 251 CB ARG A 19 -10.767 -0.570 9.252 1.00 0.00 C ATOM 252 CG ARG A 19 -9.699 -0.752 10.344 1.00 0.00 C ATOM 253 CD ARG A 19 -8.743 0.441 10.496 1.00 0.00 C ATOM 254 NE ARG A 19 -9.455 1.722 10.621 1.00 0.00 N ATOM 255 CZ ARG A 19 -10.075 2.170 11.726 1.00 0.00 C ATOM 256 NH1 ARG A 19 -10.082 1.447 12.855 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.695 3.357 11.698 1.00 0.00 N ATOM 0 H ARG A 19 -12.201 -0.306 7.261 1.00 0.00 H new ATOM 0 HA ARG A 19 -9.580 0.642 7.939 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -11.439 0.237 9.545 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.367 -1.478 9.190 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.197 -0.928 11.298 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.115 -1.645 10.120 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.116 0.290 11.375 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.078 0.482 9.633 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.480 2.323 9.797 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.612 0.542 12.884 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.557 1.802 13.685 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.694 3.913 10.843 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.168 3.705 12.532 1.00 0.00 H new ATOM 271 N VAL A 20 -9.867 -2.444 6.832 1.00 0.00 N ATOM 272 CA VAL A 20 -9.179 -3.647 6.391 1.00 0.00 C ATOM 273 C VAL A 20 -8.383 -3.339 5.125 1.00 0.00 C ATOM 274 O VAL A 20 -7.259 -3.813 4.969 1.00 0.00 O ATOM 275 CB VAL A 20 -10.174 -4.827 6.272 1.00 0.00 C ATOM 276 CG1 VAL A 20 -10.776 -5.044 4.885 1.00 0.00 C ATOM 277 CG2 VAL A 20 -9.505 -6.129 6.728 1.00 0.00 C ATOM 0 H VAL A 20 -10.876 -2.490 6.692 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.449 -3.974 7.131 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.005 -4.549 6.920 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.458 -5.894 4.913 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -11.322 -4.151 4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -9.978 -5.242 4.169 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.214 -6.952 6.640 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.636 -6.330 6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.189 -6.031 7.767 1.00 0.00 H new ATOM 287 N LEU A 21 -8.948 -2.502 4.246 1.00 0.00 N ATOM 288 CA LEU A 21 -8.253 -2.036 3.065 1.00 0.00 C ATOM 289 C LEU A 21 -7.082 -1.171 3.508 1.00 0.00 C ATOM 290 O LEU A 21 -5.967 -1.438 3.092 1.00 0.00 O ATOM 291 CB LEU A 21 -9.181 -1.249 2.131 1.00 0.00 C ATOM 292 CG LEU A 21 -8.420 -0.744 0.892 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.995 -1.914 -0.002 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.298 0.208 0.082 1.00 0.00 C ATOM 0 H LEU A 21 -9.895 -2.137 4.343 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.895 -2.897 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.011 -1.883 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.611 -0.403 2.668 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.531 -0.218 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.459 -1.532 -0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.344 -2.584 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.879 -2.460 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.747 0.557 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.198 -0.314 -0.242 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.576 1.061 0.700 1.00 0.00 H new ATOM 306 N ALA A 22 -7.320 -0.153 4.345 1.00 0.00 N ATOM 307 CA ALA A 22 -6.275 0.734 4.847 1.00 0.00 C ATOM 308 C ALA A 22 -5.093 -0.041 5.440 1.00 0.00 C ATOM 309 O ALA A 22 -3.944 0.348 5.242 1.00 0.00 O ATOM 310 CB ALA A 22 -6.862 1.704 5.876 1.00 0.00 C ATOM 0 H ALA A 22 -8.251 0.076 4.692 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.887 1.301 4.001 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.076 2.362 6.246 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.645 2.301 5.408 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.284 1.140 6.708 1.00 0.00 H new ATOM 316 N GLU A 23 -5.371 -1.153 6.133 1.00 0.00 N ATOM 317 CA GLU A 23 -4.355 -2.044 6.673 1.00 0.00 C ATOM 318 C GLU A 23 -3.538 -2.647 5.542 1.00 0.00 C ATOM 319 O GLU A 23 -2.312 -2.639 5.578 1.00 0.00 O ATOM 320 CB GLU A 23 -5.033 -3.151 7.486 1.00 0.00 C ATOM 321 CG GLU A 23 -4.036 -3.863 8.407 1.00 0.00 C ATOM 322 CD GLU A 23 -4.696 -5.023 9.146 1.00 0.00 C ATOM 323 OE1 GLU A 23 -4.350 -6.175 8.891 1.00 0.00 O ATOM 324 OE2 GLU A 23 -5.650 -4.684 10.060 1.00 0.00 O ATOM 0 H GLU A 23 -6.324 -1.457 6.333 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.685 -1.481 7.322 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.840 -2.724 8.082 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.486 -3.875 6.809 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.196 -4.234 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.632 -3.152 9.128 1.00 0.00 H new ATOM 332 N ALA A 24 -4.235 -3.178 4.541 1.00 0.00 N ATOM 333 CA ALA A 24 -3.604 -3.864 3.428 1.00 0.00 C ATOM 334 C ALA A 24 -2.810 -2.885 2.573 1.00 0.00 C ATOM 335 O ALA A 24 -1.740 -3.222 2.091 1.00 0.00 O ATOM 336 CB ALA A 24 -4.652 -4.604 2.594 1.00 0.00 C ATOM 0 H ALA A 24 -5.253 -3.142 4.483 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.906 -4.601 3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.163 -5.113 1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.163 -5.337 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.378 -3.890 2.205 1.00 0.00 H new ATOM 342 N MET A 25 -3.302 -1.658 2.414 1.00 0.00 N ATOM 343 CA MET A 25 -2.647 -0.604 1.667 1.00 0.00 C ATOM 344 C MET A 25 -1.551 0.082 2.489 1.00 0.00 C ATOM 345 O MET A 25 -0.928 1.026 2.010 1.00 0.00 O ATOM 346 CB MET A 25 -3.716 0.393 1.219 1.00 0.00 C ATOM 347 CG MET A 25 -4.777 -0.222 0.300 1.00 0.00 C ATOM 348 SD MET A 25 -4.207 -0.713 -1.351 1.00 0.00 S ATOM 349 CE MET A 25 -4.041 -2.504 -1.128 1.00 0.00 C ATOM 0 H MET A 25 -4.194 -1.369 2.816 1.00 0.00 H new ATOM 0 HA MET A 25 -2.147 -1.030 0.797 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.206 0.809 2.099 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.234 1.222 0.701 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.194 -1.099 0.795 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.589 0.495 0.184 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.663 -2.952 -2.047 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.346 -2.706 -0.313 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.014 -2.933 -0.889 1.00 0.00 H new ATOM 359 N SER A 26 -1.331 -0.371 3.728 1.00 0.00 N ATOM 360 CA SER A 26 -0.241 0.078 4.585 1.00 0.00 C ATOM 361 C SER A 26 0.708 -1.100 4.852 1.00 0.00 C ATOM 362 O SER A 26 1.789 -0.884 5.391 1.00 0.00 O ATOM 363 CB SER A 26 -0.762 0.733 5.868 1.00 0.00 C ATOM 364 OG SER A 26 -1.524 -0.167 6.635 1.00 0.00 O ATOM 0 H SER A 26 -1.922 -1.076 4.168 1.00 0.00 H new ATOM 0 HA SER A 26 0.325 0.858 4.075 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.079 1.095 6.460 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.370 1.601 5.613 1.00 0.00 H new ATOM 0 HG SER A 26 -1.666 -0.992 6.126 1.00 0.00 H new ATOM 370 N GLN A 27 0.334 -2.321 4.427 1.00 0.00 N ATOM 371 CA GLN A 27 1.132 -3.539 4.499 1.00 0.00 C ATOM 372 C GLN A 27 1.778 -3.891 3.151 1.00 0.00 C ATOM 373 O GLN A 27 2.960 -4.225 3.099 1.00 0.00 O ATOM 374 CB GLN A 27 0.201 -4.683 4.933 1.00 0.00 C ATOM 375 CG GLN A 27 0.981 -5.893 5.458 1.00 0.00 C ATOM 376 CD GLN A 27 0.037 -7.024 5.859 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.021 -8.077 5.226 1.00 0.00 O ATOM 378 NE2 GLN A 27 -0.755 -6.810 6.912 1.00 0.00 N ATOM 0 H GLN A 27 -0.580 -2.483 4.004 1.00 0.00 H new ATOM 0 HA GLN A 27 1.942 -3.387 5.212 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.476 -4.324 5.708 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.416 -4.989 4.088 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.671 -6.246 4.691 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.584 -5.596 6.317 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.711 -5.921 7.411 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.404 -7.535 7.218 1.00 0.00 H new ATOM 387 N VAL A 28 0.990 -3.867 2.069 1.00 0.00 N ATOM 388 CA VAL A 28 1.393 -4.272 0.728 1.00 0.00 C ATOM 389 C VAL A 28 2.397 -3.251 0.228 1.00 0.00 C ATOM 390 O VAL A 28 3.499 -3.578 -0.200 1.00 0.00 O ATOM 391 CB VAL A 28 0.150 -4.335 -0.179 1.00 0.00 C ATOM 392 CG1 VAL A 28 0.526 -4.533 -1.654 1.00 0.00 C ATOM 393 CG2 VAL A 28 -0.767 -5.489 0.246 1.00 0.00 C ATOM 0 H VAL A 28 0.021 -3.553 2.111 1.00 0.00 H new ATOM 0 HA VAL A 28 1.851 -5.261 0.727 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.366 -3.381 -0.071 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.380 -4.572 -2.258 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.148 -3.702 -1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.078 -5.466 -1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.640 -5.519 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.225 -6.432 0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.088 -5.338 1.277 1.00 0.00 H new ATOM 403 N THR A 29 1.992 -1.990 0.332 1.00 0.00 N ATOM 404 CA THR A 29 2.728 -0.809 0.049 1.00 0.00 C ATOM 405 C THR A 29 4.023 -0.734 0.865 1.00 0.00 C ATOM 406 O THR A 29 4.999 -0.171 0.383 1.00 0.00 O ATOM 407 CB THR A 29 1.704 0.276 0.388 1.00 0.00 C ATOM 408 OG1 THR A 29 0.429 -0.072 -0.130 1.00 0.00 O ATOM 409 CG2 THR A 29 2.076 1.571 -0.260 1.00 0.00 C ATOM 0 H THR A 29 1.047 -1.772 0.648 1.00 0.00 H new ATOM 0 HA THR A 29 3.096 -0.730 -0.974 1.00 0.00 H new ATOM 0 HB THR A 29 1.683 0.370 1.474 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.270 0.363 0.402 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.336 2.330 -0.007 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.056 1.887 0.096 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.107 1.441 -1.342 1.00 0.00 H new ATOM 417 N ASN A 30 4.050 -1.328 2.068 1.00 0.00 N ATOM 418 CA ASN A 30 5.257 -1.422 2.890 1.00 0.00 C ATOM 419 C ASN A 30 6.188 -2.492 2.339 1.00 0.00 C ATOM 420 O ASN A 30 7.398 -2.298 2.275 1.00 0.00 O ATOM 421 CB ASN A 30 4.920 -1.756 4.341 1.00 0.00 C ATOM 422 CG ASN A 30 5.981 -1.256 5.322 1.00 0.00 C ATOM 423 OD1 ASN A 30 5.680 -0.456 6.204 1.00 0.00 O ATOM 424 ND2 ASN A 30 7.225 -1.719 5.182 1.00 0.00 N ATOM 0 H ASN A 30 3.230 -1.757 2.496 1.00 0.00 H new ATOM 0 HA ASN A 30 5.749 -0.450 2.860 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.957 -1.314 4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.814 -2.836 4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.959 -1.409 5.819 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.441 -2.383 4.439 1.00 0.00 H new ATOM 431 N SER A 31 5.615 -3.631 1.947 1.00 0.00 N ATOM 432 CA SER A 31 6.361 -4.706 1.310 1.00 0.00 C ATOM 433 C SER A 31 7.015 -4.171 0.035 1.00 0.00 C ATOM 434 O SER A 31 8.149 -4.532 -0.277 1.00 0.00 O ATOM 435 CB SER A 31 5.451 -5.910 1.041 1.00 0.00 C ATOM 436 OG SER A 31 6.223 -7.011 0.612 1.00 0.00 O ATOM 0 H SER A 31 4.621 -3.830 2.064 1.00 0.00 H new ATOM 0 HA SER A 31 7.150 -5.058 1.974 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.902 -6.171 1.946 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.712 -5.655 0.281 1.00 0.00 H new ATOM 0 HG SER A 31 5.635 -7.777 0.444 1.00 0.00 H new ATOM 442 N ALA A 32 6.321 -3.266 -0.669 1.00 0.00 N ATOM 443 CA ALA A 32 6.890 -2.604 -1.833 1.00 0.00 C ATOM 444 C ALA A 32 7.797 -1.434 -1.435 1.00 0.00 C ATOM 445 O ALA A 32 8.658 -1.040 -2.214 1.00 0.00 O ATOM 446 CB ALA A 32 5.823 -2.150 -2.824 1.00 0.00 C ATOM 0 H ALA A 32 5.367 -2.981 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 32 7.504 -3.350 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.300 -1.662 -3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.258 -3.015 -3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.147 -1.448 -2.335 1.00 0.00 H new ATOM 452 N THR A 33 7.631 -0.841 -0.248 1.00 0.00 N ATOM 453 CA THR A 33 8.568 0.185 0.200 1.00 0.00 C ATOM 454 C THR A 33 9.910 -0.494 0.434 1.00 0.00 C ATOM 455 O THR A 33 10.952 0.110 0.220 1.00 0.00 O ATOM 456 CB THR A 33 8.070 0.927 1.455 1.00 0.00 C ATOM 457 OG1 THR A 33 8.144 2.320 1.229 1.00 0.00 O ATOM 458 CG2 THR A 33 8.822 0.611 2.760 1.00 0.00 C ATOM 0 H THR A 33 6.874 -1.049 0.404 1.00 0.00 H new ATOM 0 HA THR A 33 8.664 0.956 -0.564 1.00 0.00 H new ATOM 0 HB THR A 33 7.050 0.574 1.604 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.827 2.798 2.024 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.389 1.187 3.578 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.736 -0.453 2.981 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.874 0.875 2.647 1.00 0.00 H new ATOM 466 N ILE A 34 9.889 -1.762 0.850 1.00 0.00 N ATOM 467 CA ILE A 34 11.102 -2.527 0.989 1.00 0.00 C ATOM 468 C ILE A 34 11.715 -2.741 -0.390 1.00 0.00 C ATOM 469 O ILE A 34 12.929 -2.660 -0.493 1.00 0.00 O ATOM 470 CB ILE A 34 10.862 -3.819 1.781 1.00 0.00 C ATOM 471 CG1 ILE A 34 10.677 -3.411 3.253 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.055 -4.766 1.606 1.00 0.00 C ATOM 473 CD1 ILE A 34 10.539 -4.610 4.181 1.00 0.00 C ATOM 0 H ILE A 34 9.038 -2.269 1.093 1.00 0.00 H new ATOM 0 HA ILE A 34 11.831 -1.975 1.582 1.00 0.00 H new ATOM 0 HB ILE A 34 9.978 -4.350 1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.529 -2.808 3.569 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.791 -2.783 3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.879 -5.682 2.171 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.175 -5.008 0.550 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.960 -4.282 1.973 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.411 -4.264 5.207 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.671 -5.200 3.886 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.436 -5.226 4.115 1.00 0.00 H new ATOM 485 N MET A 35 10.921 -2.977 -1.443 1.00 0.00 N ATOM 486 CA MET A 35 11.481 -3.198 -2.777 1.00 0.00 C ATOM 487 C MET A 35 11.973 -1.884 -3.396 1.00 0.00 C ATOM 488 O MET A 35 12.948 -1.901 -4.145 1.00 0.00 O ATOM 489 CB MET A 35 10.550 -4.043 -3.657 1.00 0.00 C ATOM 490 CG MET A 35 9.483 -3.233 -4.358 1.00 0.00 C ATOM 491 SD MET A 35 8.404 -4.089 -5.541 1.00 0.00 S ATOM 492 CE MET A 35 7.946 -5.574 -4.610 1.00 0.00 C ATOM 0 H MET A 35 9.903 -3.019 -1.396 1.00 0.00 H new ATOM 0 HA MET A 35 12.378 -3.811 -2.689 1.00 0.00 H new ATOM 0 HB2 MET A 35 11.146 -4.567 -4.404 1.00 0.00 H new ATOM 0 HB3 MET A 35 10.071 -4.803 -3.040 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.850 -2.782 -3.594 1.00 0.00 H new ATOM 0 HG3 MET A 35 9.976 -2.417 -4.886 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.202 -6.140 -5.171 1.00 0.00 H new ATOM 0 HE2 MET A 35 8.830 -6.192 -4.453 1.00 0.00 H new ATOM 0 HE3 MET A 35 7.530 -5.285 -3.645 1.00 0.00 H new ATOM 502 N MET A 36 11.348 -0.744 -3.057 1.00 0.00 N ATOM 503 CA MET A 36 11.784 0.560 -3.532 1.00 0.00 C ATOM 504 C MET A 36 13.092 0.959 -2.839 1.00 0.00 C ATOM 505 O MET A 36 13.988 1.511 -3.469 1.00 0.00 O ATOM 506 CB MET A 36 10.629 1.568 -3.386 1.00 0.00 C ATOM 507 CG MET A 36 10.652 2.442 -2.134 1.00 0.00 C ATOM 508 SD MET A 36 11.662 3.944 -2.248 1.00 0.00 S ATOM 509 CE MET A 36 11.562 4.495 -0.527 1.00 0.00 C ATOM 0 H MET A 36 10.530 -0.711 -2.448 1.00 0.00 H new ATOM 0 HA MET A 36 12.023 0.538 -4.595 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.631 2.220 -4.259 1.00 0.00 H new ATOM 0 HB3 MET A 36 9.689 1.017 -3.402 1.00 0.00 H new ATOM 0 HG2 MET A 36 9.628 2.731 -1.895 1.00 0.00 H new ATOM 0 HG3 MET A 36 11.017 1.842 -1.300 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.131 5.417 -0.406 1.00 0.00 H new ATOM 0 HE2 MET A 36 10.520 4.675 -0.262 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.975 3.726 0.126 1.00 0.00 H new ATOM 519 N GLN A 37 13.200 0.628 -1.548 1.00 0.00 N ATOM 520 CA GLN A 37 14.346 0.782 -0.680 1.00 0.00 C ATOM 521 C GLN A 37 15.493 -0.104 -1.184 1.00 0.00 C ATOM 522 O GLN A 37 16.641 0.333 -1.205 1.00 0.00 O ATOM 523 CB GLN A 37 13.829 0.395 0.710 1.00 0.00 C ATOM 524 CG GLN A 37 14.879 0.279 1.790 1.00 0.00 C ATOM 525 CD GLN A 37 14.288 -0.356 3.046 1.00 0.00 C ATOM 526 OE1 GLN A 37 14.483 -1.545 3.289 1.00 0.00 O ATOM 527 NE2 GLN A 37 13.548 0.425 3.834 1.00 0.00 N ATOM 0 H GLN A 37 12.413 0.210 -1.052 1.00 0.00 H new ATOM 0 HA GLN A 37 14.758 1.791 -0.656 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.093 1.135 1.023 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.308 -0.559 0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.714 -0.322 1.430 1.00 0.00 H new ATOM 0 HG3 GLN A 37 15.276 1.266 2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.411 1.407 3.595 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.119 0.040 4.675 1.00 0.00 H new