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 171:sc= -0.231 (180deg=-0.472) USER MOD Single : A 26 SER OG : rot 82:sc= 0.742 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 163:sc= 1.22 USER MOD Single : A 30 ASN : amide:sc= -0.492 X(o=-0.49,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 -170:sc= 0 (180deg=-0.131) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 215 N LYS A 17 -10.620 -4.325 3.510 1.00 0.00 N ATOM 216 CA LYS A 17 -9.732 -5.029 2.596 1.00 0.00 C ATOM 217 C LYS A 17 -8.869 -3.973 1.882 1.00 0.00 C ATOM 218 O LYS A 17 -7.720 -4.233 1.534 1.00 0.00 O ATOM 219 CB LYS A 17 -10.560 -5.869 1.619 1.00 0.00 C ATOM 220 CG LYS A 17 -9.716 -6.688 0.629 1.00 0.00 C ATOM 221 CD LYS A 17 -8.641 -7.580 1.268 1.00 0.00 C ATOM 222 CE LYS A 17 -9.210 -8.548 2.312 1.00 0.00 C ATOM 223 NZ LYS A 17 -8.181 -9.489 2.788 1.00 0.00 N ATOM 0 HA LYS A 17 -9.075 -5.721 3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.195 -6.548 2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.221 -5.209 1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.384 -7.317 0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.230 -6.001 -0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.139 -8.151 0.487 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.886 -6.950 1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.608 -7.984 3.156 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.042 -9.104 1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.597 -10.131 3.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.820 -10.044 1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.399 -8.958 3.222 1.00 0.00 H new ATOM 237 N ALA A 18 -9.428 -2.764 1.719 1.00 0.00 N ATOM 238 CA ALA A 18 -8.779 -1.583 1.185 1.00 0.00 C ATOM 239 C ALA A 18 -7.671 -1.134 2.138 1.00 0.00 C ATOM 240 O ALA A 18 -6.590 -0.764 1.690 1.00 0.00 O ATOM 241 CB ALA A 18 -9.832 -0.478 1.035 1.00 0.00 C ATOM 0 H ALA A 18 -10.400 -2.587 1.974 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.334 -1.800 0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.362 0.420 0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.616 -0.812 0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.267 -0.256 2.009 1.00 0.00 H new ATOM 247 N ARG A 19 -7.938 -1.171 3.452 1.00 0.00 N ATOM 248 CA ARG A 19 -6.970 -0.773 4.466 1.00 0.00 C ATOM 249 C ARG A 19 -5.838 -1.798 4.590 1.00 0.00 C ATOM 250 O ARG A 19 -4.683 -1.425 4.784 1.00 0.00 O ATOM 251 CB ARG A 19 -7.711 -0.541 5.787 1.00 0.00 C ATOM 252 CG ARG A 19 -6.824 0.094 6.865 1.00 0.00 C ATOM 253 CD ARG A 19 -7.623 0.436 8.131 1.00 0.00 C ATOM 254 NE ARG A 19 -8.562 1.550 7.913 1.00 0.00 N ATOM 255 CZ ARG A 19 -9.854 1.454 7.552 1.00 0.00 C ATOM 256 NH1 ARG A 19 -10.440 0.261 7.376 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.567 2.570 7.349 1.00 0.00 N ATOM 0 H ARG A 19 -8.832 -1.479 3.834 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.487 0.160 4.174 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.572 0.103 5.607 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.096 -1.493 6.154 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.015 -0.590 7.120 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.363 0.999 6.470 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.176 -0.444 8.458 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.934 0.696 8.934 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.194 2.491 8.050 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.905 -0.596 7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.421 0.210 7.102 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.129 3.484 7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.547 2.506 7.075 1.00 0.00 H new ATOM 271 N VAL A 20 -6.167 -3.086 4.451 1.00 0.00 N ATOM 272 CA VAL A 20 -5.205 -4.179 4.453 1.00 0.00 C ATOM 273 C VAL A 20 -4.306 -4.061 3.229 1.00 0.00 C ATOM 274 O VAL A 20 -3.089 -4.198 3.342 1.00 0.00 O ATOM 275 CB VAL A 20 -5.935 -5.533 4.513 1.00 0.00 C ATOM 276 CG1 VAL A 20 -4.983 -6.714 4.278 1.00 0.00 C ATOM 277 CG2 VAL A 20 -6.616 -5.728 5.873 1.00 0.00 C ATOM 0 H VAL A 20 -7.131 -3.398 4.332 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.574 -4.119 5.340 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.680 -5.514 3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.542 -7.648 4.330 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.523 -6.620 3.294 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.207 -6.713 5.043 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.125 -6.692 5.890 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.866 -5.700 6.663 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.342 -4.931 6.034 1.00 0.00 H new ATOM 287 N LEU A 21 -4.905 -3.781 2.067 1.00 0.00 N ATOM 288 CA LEU A 21 -4.145 -3.538 0.855 1.00 0.00 C ATOM 289 C LEU A 21 -3.201 -2.368 1.079 1.00 0.00 C ATOM 290 O LEU A 21 -2.011 -2.521 0.855 1.00 0.00 O ATOM 291 CB LEU A 21 -5.046 -3.265 -0.356 1.00 0.00 C ATOM 292 CG LEU A 21 -4.183 -3.067 -1.618 1.00 0.00 C ATOM 293 CD1 LEU A 21 -3.579 -4.402 -2.072 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.015 -2.482 -2.755 1.00 0.00 C ATOM 0 H LEU A 21 -5.916 -3.719 1.949 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.578 -4.441 0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.735 -4.097 -0.503 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.652 -2.377 -0.176 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.381 -2.373 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.973 -4.243 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.954 -4.808 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.380 -5.106 -2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.386 -2.351 -3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.835 -3.160 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.419 -1.517 -2.451 1.00 0.00 H new ATOM 306 N ALA A 22 -3.723 -1.214 1.509 1.00 0.00 N ATOM 307 CA ALA A 22 -2.936 -0.019 1.783 1.00 0.00 C ATOM 308 C ALA A 22 -1.732 -0.324 2.680 1.00 0.00 C ATOM 309 O ALA A 22 -0.641 0.174 2.421 1.00 0.00 O ATOM 310 CB ALA A 22 -3.824 1.062 2.404 1.00 0.00 C ATOM 0 H ALA A 22 -4.721 -1.088 1.677 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.542 0.350 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.227 1.952 2.605 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.628 1.313 1.713 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.250 0.692 3.337 1.00 0.00 H new ATOM 316 N GLU A 23 -1.918 -1.166 3.704 1.00 0.00 N ATOM 317 CA GLU A 23 -0.858 -1.594 4.607 1.00 0.00 C ATOM 318 C GLU A 23 0.208 -2.364 3.842 1.00 0.00 C ATOM 319 O GLU A 23 1.400 -2.113 3.998 1.00 0.00 O ATOM 320 CB GLU A 23 -1.457 -2.474 5.708 1.00 0.00 C ATOM 321 CG GLU A 23 -0.529 -2.561 6.924 1.00 0.00 C ATOM 322 CD GLU A 23 -1.084 -3.515 7.977 1.00 0.00 C ATOM 323 OE1 GLU A 23 -0.491 -4.566 8.210 1.00 0.00 O ATOM 324 OE2 GLU A 23 -2.231 -3.117 8.599 1.00 0.00 O ATOM 0 H GLU A 23 -2.827 -1.572 3.927 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.392 -0.717 5.057 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.422 -2.070 6.014 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.640 -3.475 5.316 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.458 -2.899 6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.402 -1.570 7.359 1.00 0.00 H new ATOM 332 N ALA A 24 -0.241 -3.303 3.010 1.00 0.00 N ATOM 333 CA ALA A 24 0.647 -4.137 2.217 1.00 0.00 C ATOM 334 C ALA A 24 1.373 -3.301 1.169 1.00 0.00 C ATOM 335 O ALA A 24 2.543 -3.534 0.906 1.00 0.00 O ATOM 336 CB ALA A 24 -0.130 -5.287 1.572 1.00 0.00 C ATOM 0 H ALA A 24 -1.231 -3.503 2.870 1.00 0.00 H new ATOM 0 HA ALA A 24 1.399 -4.571 2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.551 -5.901 0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.588 -5.898 2.350 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.907 -4.882 0.924 1.00 0.00 H new ATOM 342 N MET A 25 0.708 -2.294 0.608 1.00 0.00 N ATOM 343 CA MET A 25 1.276 -1.350 -0.333 1.00 0.00 C ATOM 344 C MET A 25 2.107 -0.272 0.375 1.00 0.00 C ATOM 345 O MET A 25 2.632 0.626 -0.280 1.00 0.00 O ATOM 346 CB MET A 25 0.125 -0.746 -1.140 1.00 0.00 C ATOM 347 CG MET A 25 -0.566 -1.782 -2.030 1.00 0.00 C ATOM 348 SD MET A 25 0.464 -2.340 -3.417 1.00 0.00 S ATOM 349 CE MET A 25 -0.645 -3.539 -4.191 1.00 0.00 C ATOM 0 H MET A 25 -0.276 -2.112 0.808 1.00 0.00 H new ATOM 0 HA MET A 25 1.968 -1.862 -1.002 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.605 -0.311 -0.458 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.505 0.066 -1.759 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.844 -2.644 -1.423 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.490 -1.356 -2.421 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.228 -3.856 -5.147 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.757 -4.405 -3.539 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.620 -3.080 -4.355 1.00 0.00 H new ATOM 359 N SER A 26 2.220 -0.354 1.705 1.00 0.00 N ATOM 360 CA SER A 26 3.073 0.493 2.526 1.00 0.00 C ATOM 361 C SER A 26 4.215 -0.361 3.093 1.00 0.00 C ATOM 362 O SER A 26 5.186 0.197 3.593 1.00 0.00 O ATOM 363 CB SER A 26 2.272 1.176 3.639 1.00 0.00 C ATOM 364 OG SER A 26 1.364 2.106 3.087 1.00 0.00 O ATOM 0 H SER A 26 1.699 -1.038 2.253 1.00 0.00 H new ATOM 0 HA SER A 26 3.493 1.291 1.913 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.731 0.428 4.218 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.950 1.683 4.326 1.00 0.00 H new ATOM 0 HG SER A 26 0.562 1.636 2.777 1.00 0.00 H new ATOM 370 N GLN A 27 4.112 -1.698 2.996 1.00 0.00 N ATOM 371 CA GLN A 27 5.086 -2.671 3.478 1.00 0.00 C ATOM 372 C GLN A 27 5.953 -3.235 2.345 1.00 0.00 C ATOM 373 O GLN A 27 7.170 -3.339 2.490 1.00 0.00 O ATOM 374 CB GLN A 27 4.304 -3.811 4.148 1.00 0.00 C ATOM 375 CG GLN A 27 5.209 -4.714 4.993 1.00 0.00 C ATOM 376 CD GLN A 27 4.414 -5.852 5.627 1.00 0.00 C ATOM 377 OE1 GLN A 27 4.586 -7.013 5.262 1.00 0.00 O ATOM 378 NE2 GLN A 27 3.538 -5.525 6.580 1.00 0.00 N ATOM 0 H GLN A 27 3.306 -2.142 2.557 1.00 0.00 H new ATOM 0 HA GLN A 27 5.763 -2.181 4.178 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.521 -3.391 4.779 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.809 -4.409 3.383 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.003 -5.125 4.369 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.690 -4.124 5.773 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.424 -4.549 6.855 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.983 -6.251 7.033 1.00 0.00 H new ATOM 387 N VAL A 28 5.324 -3.648 1.239 1.00 0.00 N ATOM 388 CA VAL A 28 5.957 -4.306 0.103 1.00 0.00 C ATOM 389 C VAL A 28 6.847 -3.278 -0.572 1.00 0.00 C ATOM 390 O VAL A 28 8.037 -3.489 -0.786 1.00 0.00 O ATOM 391 CB VAL A 28 4.866 -4.832 -0.847 1.00 0.00 C ATOM 392 CG1 VAL A 28 5.455 -5.326 -2.175 1.00 0.00 C ATOM 393 CG2 VAL A 28 4.099 -5.990 -0.195 1.00 0.00 C ATOM 0 H VAL A 28 4.320 -3.525 1.111 1.00 0.00 H new ATOM 0 HA VAL A 28 6.561 -5.160 0.409 1.00 0.00 H new ATOM 0 HB VAL A 28 4.193 -3.998 -1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.652 -5.689 -2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.973 -4.505 -2.671 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.159 -6.135 -1.982 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.332 -6.350 -0.880 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.790 -6.801 0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.630 -5.643 0.725 1.00 0.00 H new ATOM 403 N THR A 29 6.235 -2.134 -0.863 1.00 0.00 N ATOM 404 CA THR A 29 6.800 -0.943 -1.397 1.00 0.00 C ATOM 405 C THR A 29 7.975 -0.450 -0.549 1.00 0.00 C ATOM 406 O THR A 29 8.946 0.060 -1.099 1.00 0.00 O ATOM 407 CB THR A 29 5.600 0.008 -1.422 1.00 0.00 C ATOM 408 OG1 THR A 29 4.418 -0.682 -1.797 1.00 0.00 O ATOM 409 CG2 THR A 29 5.794 1.046 -2.484 1.00 0.00 C ATOM 0 H THR A 29 5.232 -2.029 -0.708 1.00 0.00 H new ATOM 0 HA THR A 29 7.247 -1.057 -2.385 1.00 0.00 H new ATOM 0 HB THR A 29 5.516 0.440 -0.425 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.635 -0.147 -1.550 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.937 1.719 -2.496 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.699 1.616 -2.275 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.887 0.560 -3.455 1.00 0.00 H new ATOM 417 N ASN A 30 7.912 -0.641 0.777 1.00 0.00 N ATOM 418 CA ASN A 30 9.010 -0.319 1.685 1.00 0.00 C ATOM 419 C ASN A 30 10.144 -1.321 1.518 1.00 0.00 C ATOM 420 O ASN A 30 11.309 -0.945 1.463 1.00 0.00 O ATOM 421 CB ASN A 30 8.550 -0.323 3.143 1.00 0.00 C ATOM 422 CG ASN A 30 9.410 0.576 4.032 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.903 1.522 4.629 1.00 0.00 O ATOM 424 ND2 ASN A 30 10.711 0.292 4.129 1.00 0.00 N ATOM 0 H ASN A 30 7.092 -1.025 1.247 1.00 0.00 H new ATOM 0 HA ASN A 30 9.360 0.682 1.432 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.512 0.007 3.194 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.579 -1.343 3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.317 0.869 4.713 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.099 -0.502 3.619 1.00 0.00 H new ATOM 431 N SER A 31 9.793 -2.605 1.445 1.00 0.00 N ATOM 432 CA SER A 31 10.754 -3.679 1.241 1.00 0.00 C ATOM 433 C SER A 31 11.495 -3.474 -0.080 1.00 0.00 C ATOM 434 O SER A 31 12.644 -3.886 -0.199 1.00 0.00 O ATOM 435 CB SER A 31 10.066 -5.047 1.313 1.00 0.00 C ATOM 436 OG SER A 31 11.036 -6.074 1.330 1.00 0.00 O ATOM 0 H SER A 31 8.828 -2.927 1.527 1.00 0.00 H new ATOM 0 HA SER A 31 11.493 -3.655 2.042 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.447 -5.105 2.208 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.403 -5.176 0.457 1.00 0.00 H new ATOM 0 HG SER A 31 10.589 -6.945 1.378 1.00 0.00 H new ATOM 442 N ALA A 32 10.842 -2.830 -1.054 1.00 0.00 N ATOM 443 CA ALA A 32 11.450 -2.453 -2.323 1.00 0.00 C ATOM 444 C ALA A 32 12.178 -1.110 -2.202 1.00 0.00 C ATOM 445 O ALA A 32 13.161 -0.892 -2.903 1.00 0.00 O ATOM 446 CB ALA A 32 10.409 -2.448 -3.432 1.00 0.00 C ATOM 0 H ALA A 32 9.863 -2.555 -0.976 1.00 0.00 H new ATOM 0 HA ALA A 32 12.201 -3.197 -2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.881 -2.164 -4.373 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.976 -3.444 -3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.623 -1.733 -3.190 1.00 0.00 H new ATOM 452 N THR A 33 11.740 -0.208 -1.312 1.00 0.00 N ATOM 453 CA THR A 33 12.457 1.041 -1.057 1.00 0.00 C ATOM 454 C THR A 33 13.837 0.707 -0.502 1.00 0.00 C ATOM 455 O THR A 33 14.801 1.406 -0.797 1.00 0.00 O ATOM 456 CB THR A 33 11.670 1.981 -0.120 1.00 0.00 C ATOM 457 OG1 THR A 33 11.580 3.260 -0.713 1.00 0.00 O ATOM 458 CG2 THR A 33 12.254 2.159 1.294 1.00 0.00 C ATOM 0 H THR A 33 10.891 -0.324 -0.758 1.00 0.00 H new ATOM 0 HA THR A 33 12.569 1.586 -1.994 1.00 0.00 H new ATOM 0 HB THR A 33 10.701 1.498 0.008 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.079 3.860 -0.122 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.622 2.839 1.866 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.294 1.192 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.260 2.572 1.223 1.00 0.00 H new ATOM 466 N ILE A 34 13.923 -0.381 0.276 1.00 0.00 N ATOM 467 CA ILE A 34 15.175 -0.895 0.793 1.00 0.00 C ATOM 468 C ILE A 34 16.081 -1.275 -0.376 1.00 0.00 C ATOM 469 O ILE A 34 17.280 -1.089 -0.257 1.00 0.00 O ATOM 470 CB ILE A 34 14.940 -2.068 1.762 1.00 0.00 C ATOM 471 CG1 ILE A 34 14.279 -1.613 3.076 1.00 0.00 C ATOM 472 CG2 ILE A 34 16.242 -2.817 2.072 1.00 0.00 C ATOM 473 CD1 ILE A 34 15.219 -0.874 4.036 1.00 0.00 C ATOM 0 H ILE A 34 13.110 -0.927 0.561 1.00 0.00 H new ATOM 0 HA ILE A 34 15.675 -0.121 1.375 1.00 0.00 H new ATOM 0 HB ILE A 34 14.257 -2.748 1.253 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.437 -0.962 2.839 1.00 0.00 H new ATOM 0 HG13 ILE A 34 13.873 -2.487 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 34 16.035 -3.638 2.759 1.00 0.00 H new ATOM 0 HG22 ILE A 34 16.662 -3.214 1.148 1.00 0.00 H new ATOM 0 HG23 ILE A 34 16.956 -2.132 2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 34 14.671 -0.590 4.935 1.00 0.00 H new ATOM 0 HD12 ILE A 34 16.049 -1.527 4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 34 15.606 0.021 3.549 1.00 0.00 H new ATOM 485 N MET A 35 15.528 -1.766 -1.492 1.00 0.00 N ATOM 486 CA MET A 35 16.283 -2.163 -2.684 1.00 0.00 C ATOM 487 C MET A 35 16.806 -0.942 -3.445 1.00 0.00 C ATOM 488 O MET A 35 17.938 -0.961 -3.924 1.00 0.00 O ATOM 489 CB MET A 35 15.416 -3.012 -3.611 1.00 0.00 C ATOM 490 CG MET A 35 14.815 -4.191 -2.859 1.00 0.00 C ATOM 491 SD MET A 35 15.988 -5.409 -2.206 1.00 0.00 S ATOM 492 CE MET A 35 14.830 -6.540 -1.397 1.00 0.00 C ATOM 0 H MET A 35 14.522 -1.901 -1.592 1.00 0.00 H new ATOM 0 HA MET A 35 17.136 -2.753 -2.349 1.00 0.00 H new ATOM 0 HB2 MET A 35 14.619 -2.400 -4.033 1.00 0.00 H new ATOM 0 HB3 MET A 35 16.015 -3.375 -4.446 1.00 0.00 H new ATOM 0 HG2 MET A 35 14.227 -3.803 -2.028 1.00 0.00 H new ATOM 0 HG3 MET A 35 14.123 -4.706 -3.526 1.00 0.00 H new ATOM 0 HE1 MET A 35 15.383 -7.359 -0.937 1.00 0.00 H new ATOM 0 HE2 MET A 35 14.272 -6.003 -0.630 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.136 -6.941 -2.136 1.00 0.00 H new ATOM 502 N MET A 36 15.986 0.111 -3.562 1.00 0.00 N ATOM 503 CA MET A 36 16.371 1.369 -4.198 1.00 0.00 C ATOM 504 C MET A 36 17.529 1.977 -3.416 1.00 0.00 C ATOM 505 O MET A 36 18.558 2.355 -3.973 1.00 0.00 O ATOM 506 CB MET A 36 15.182 2.337 -4.207 1.00 0.00 C ATOM 507 CG MET A 36 14.001 1.812 -5.024 1.00 0.00 C ATOM 508 SD MET A 36 14.252 1.682 -6.817 1.00 0.00 S ATOM 509 CE MET A 36 14.385 3.432 -7.266 1.00 0.00 C ATOM 0 H MET A 36 15.028 0.109 -3.213 1.00 0.00 H new ATOM 0 HA MET A 36 16.676 1.184 -5.228 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.858 2.518 -3.182 1.00 0.00 H new ATOM 0 HB3 MET A 36 15.502 3.296 -4.614 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.735 0.826 -4.644 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.146 2.464 -4.845 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.363 3.532 -8.351 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.549 3.983 -6.834 1.00 0.00 H new ATOM 0 HE3 MET A 36 15.322 3.836 -6.883 1.00 0.00 H new ATOM 519 N GLN A 37 17.323 2.040 -2.101 1.00 0.00 N ATOM 520 CA GLN A 37 18.268 2.454 -1.096 1.00 0.00 C ATOM 521 C GLN A 37 19.547 1.619 -1.248 1.00 0.00 C ATOM 522 O GLN A 37 20.641 2.176 -1.223 1.00 0.00 O ATOM 523 CB GLN A 37 17.537 2.261 0.237 1.00 0.00 C ATOM 524 CG GLN A 37 18.399 2.553 1.442 1.00 0.00 C ATOM 525 CD GLN A 37 17.717 2.127 2.739 1.00 0.00 C ATOM 526 OE1 GLN A 37 18.141 1.166 3.377 1.00 0.00 O ATOM 527 NE2 GLN A 37 16.654 2.833 3.128 1.00 0.00 N ATOM 0 H GLN A 37 16.424 1.782 -1.694 1.00 0.00 H new ATOM 0 HA GLN A 37 18.593 3.491 -1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.662 2.910 0.260 1.00 0.00 H new ATOM 0 HB3 GLN A 37 17.175 1.235 0.299 1.00 0.00 H new ATOM 0 HG2 GLN A 37 19.351 2.032 1.343 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.621 3.619 1.481 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.335 3.624 2.569 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.161 2.582 3.985 1.00 0.00 H new