USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 Set 1.1: A 31 MET CE :methyl -130:sc= -2.28 (180deg=-7.63!) USER MOD Set 1.2: A 53 MET CE :methyl 164:sc= 0 (180deg=-0.298) USER MOD Set 2.1: A 48 ASN : amide:sc= -0.607 K(o=-0.61,f=0.67) USER MOD Set 2.2: A 51 GLN : amide:sc=-0.00015 K(o=-0.61,f=0.55) USER MOD Set 3.1: A 21 MET CE :methyl -157:sc= -8! (180deg=-10.5!) USER MOD Set 3.2: A 47 MET CE :methyl 165:sc= -3.02! (180deg=-2.77!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 29 THR OG1 : rot -29:sc= 0.284 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -5.73! C(o=-5.7!,f=-7.5!) USER MOD Single : A 46 ASN : amide:sc= -0.161 K(o=-0.16,f=-2.1!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.846 3.944 3.452 1.00 0.00 N ATOM 211 CA ALA A 18 15.633 4.574 3.957 1.00 0.00 C ATOM 212 C ALA A 18 14.948 5.398 2.871 1.00 0.00 C ATOM 213 O ALA A 18 13.757 5.232 2.612 1.00 0.00 O ATOM 214 CB ALA A 18 15.953 5.448 5.161 1.00 0.00 C ATOM 0 HA ALA A 18 14.947 3.786 4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.037 5.912 5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.390 4.835 5.950 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.661 6.224 4.870 1.00 0.00 H new ATOM 220 N TRP A 19 15.709 6.285 2.241 1.00 0.00 N ATOM 221 CA TRP A 19 15.175 7.135 1.183 1.00 0.00 C ATOM 222 C TRP A 19 14.552 6.295 0.072 1.00 0.00 C ATOM 223 O TRP A 19 13.545 6.683 -0.520 1.00 0.00 O ATOM 224 CB TRP A 19 16.279 8.024 0.608 1.00 0.00 C ATOM 225 CG TRP A 19 17.138 7.327 -0.403 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.422 6.895 -0.230 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.774 6.983 -1.745 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.878 6.304 -1.383 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.886 6.344 -2.327 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.616 7.150 -2.510 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.873 5.875 -3.638 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.605 6.685 -3.811 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.726 6.052 -4.364 1.00 0.00 C ATOM 0 H TRP A 19 16.697 6.435 2.444 1.00 0.00 H new ATOM 0 HA TRP A 19 14.399 7.766 1.616 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.825 8.901 0.146 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.908 8.383 1.423 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.995 7.002 0.679 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.805 5.901 -1.515 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.746 7.634 -2.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.737 5.389 -4.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.717 6.812 -4.412 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.684 5.697 -5.383 1.00 0.00 H new ATOM 244 N ILE A 20 15.157 5.145 -0.204 1.00 0.00 N ATOM 245 CA ILE A 20 14.660 4.252 -1.243 1.00 0.00 C ATOM 246 C ILE A 20 13.256 3.756 -0.915 1.00 0.00 C ATOM 247 O ILE A 20 12.355 3.814 -1.752 1.00 0.00 O ATOM 248 CB ILE A 20 15.589 3.038 -1.433 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.987 3.499 -1.851 1.00 0.00 C ATOM 250 CG2 ILE A 20 15.009 2.084 -2.467 1.00 0.00 C ATOM 251 CD1 ILE A 20 18.031 2.407 -1.774 1.00 0.00 C ATOM 0 H ILE A 20 15.992 4.810 0.277 1.00 0.00 H new ATOM 0 HA ILE A 20 14.633 4.828 -2.168 1.00 0.00 H new ATOM 0 HB ILE A 20 15.670 2.509 -0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.945 3.879 -2.872 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.293 4.329 -1.214 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.677 1.231 -2.590 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.032 1.735 -2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.902 2.602 -3.420 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.997 2.805 -2.084 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.101 2.042 -0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.748 1.586 -2.433 1.00 0.00 H new ATOM 263 N MET A 21 13.076 3.270 0.308 1.00 0.00 N ATOM 264 CA MET A 21 11.779 2.767 0.748 1.00 0.00 C ATOM 265 C MET A 21 10.644 3.571 0.122 1.00 0.00 C ATOM 266 O MET A 21 9.660 3.006 -0.355 1.00 0.00 O ATOM 267 CB MET A 21 11.678 2.820 2.273 1.00 0.00 C ATOM 268 CG MET A 21 10.288 2.506 2.801 1.00 0.00 C ATOM 269 SD MET A 21 10.049 0.749 3.127 1.00 0.00 S ATOM 270 CE MET A 21 10.362 0.058 1.504 1.00 0.00 C ATOM 0 H MET A 21 13.811 3.213 1.013 1.00 0.00 H new ATOM 0 HA MET A 21 11.689 1.731 0.422 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.389 2.113 2.701 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.972 3.813 2.614 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.117 3.068 3.719 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.545 2.842 2.078 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.877 -0.915 1.423 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.964 0.727 0.741 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.436 -0.059 1.359 1.00 0.00 H new ATOM 280 N SER A 22 10.787 4.892 0.129 1.00 0.00 N ATOM 281 CA SER A 22 9.771 5.774 -0.434 1.00 0.00 C ATOM 282 C SER A 22 9.459 5.391 -1.877 1.00 0.00 C ATOM 283 O SER A 22 8.297 5.241 -2.254 1.00 0.00 O ATOM 284 CB SER A 22 10.237 7.230 -0.370 1.00 0.00 C ATOM 285 OG SER A 22 9.208 8.113 -0.782 1.00 0.00 O ATOM 0 H SER A 22 11.596 5.375 0.518 1.00 0.00 H new ATOM 0 HA SER A 22 8.862 5.665 0.157 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.543 7.473 0.648 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.112 7.364 -1.007 1.00 0.00 H new ATOM 0 HG SER A 22 9.530 9.037 -0.731 1.00 0.00 H new ATOM 291 N ARG A 23 10.506 5.236 -2.681 1.00 0.00 N ATOM 292 CA ARG A 23 10.345 4.872 -4.084 1.00 0.00 C ATOM 293 C ARG A 23 9.203 3.876 -4.259 1.00 0.00 C ATOM 294 O ARG A 23 8.243 4.137 -4.985 1.00 0.00 O ATOM 295 CB ARG A 23 11.644 4.277 -4.631 1.00 0.00 C ATOM 296 CG ARG A 23 12.722 5.313 -4.903 1.00 0.00 C ATOM 297 CD ARG A 23 13.734 4.811 -5.920 1.00 0.00 C ATOM 298 NE ARG A 23 13.329 5.114 -7.291 1.00 0.00 N ATOM 299 CZ ARG A 23 13.567 6.278 -7.886 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.204 7.242 -7.235 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.168 6.479 -9.135 1.00 0.00 N ATOM 0 H ARG A 23 11.475 5.357 -2.385 1.00 0.00 H new ATOM 0 HA ARG A 23 10.104 5.776 -4.643 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.027 3.546 -3.919 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.427 3.740 -5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.262 6.231 -5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.232 5.561 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.705 5.265 -5.720 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.857 3.734 -5.808 1.00 0.00 H new ATOM 0 HE ARG A 23 12.837 4.393 -7.820 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.513 7.091 -6.275 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.385 8.134 -7.695 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.678 5.740 -9.639 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.351 7.373 -9.591 1.00 0.00 H new ATOM 315 N LEU A 24 9.314 2.733 -3.591 1.00 0.00 N ATOM 316 CA LEU A 24 8.291 1.696 -3.673 1.00 0.00 C ATOM 317 C LEU A 24 6.928 2.242 -3.258 1.00 0.00 C ATOM 318 O LEU A 24 5.904 1.893 -3.845 1.00 0.00 O ATOM 319 CB LEU A 24 8.668 0.508 -2.787 1.00 0.00 C ATOM 320 CG LEU A 24 10.081 -0.047 -2.975 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.415 -1.041 -1.874 1.00 0.00 C ATOM 322 CD2 LEU A 24 10.219 -0.698 -4.344 1.00 0.00 C ATOM 0 H LEU A 24 10.102 2.501 -2.987 1.00 0.00 H new ATOM 0 HA LEU A 24 8.229 1.363 -4.709 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.552 0.806 -1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.956 -0.297 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 24 10.788 0.781 -2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.424 -1.425 -2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.356 -0.544 -0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.704 -1.867 -1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.230 -1.088 -4.461 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.503 -1.515 -4.432 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.023 0.042 -5.120 1.00 0.00 H new ATOM 334 N ILE A 25 6.924 3.101 -2.244 1.00 0.00 N ATOM 335 CA ILE A 25 5.688 3.697 -1.753 1.00 0.00 C ATOM 336 C ILE A 25 5.008 4.525 -2.838 1.00 0.00 C ATOM 337 O ILE A 25 3.829 4.330 -3.135 1.00 0.00 O ATOM 338 CB ILE A 25 5.944 4.591 -0.525 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.714 3.817 0.546 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.628 5.113 0.033 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.860 2.826 1.306 1.00 0.00 C ATOM 0 H ILE A 25 7.763 3.400 -1.747 1.00 0.00 H new ATOM 0 HA ILE A 25 5.034 2.875 -1.464 1.00 0.00 H new ATOM 0 HB ILE A 25 6.549 5.443 -0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.541 3.286 0.075 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.150 4.524 1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.825 5.743 0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.115 5.697 -0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.000 4.273 0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.471 2.313 2.049 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.048 3.354 1.806 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.445 2.096 0.611 1.00 0.00 H new ATOM 353 N LYS A 26 5.759 5.448 -3.428 1.00 0.00 N ATOM 354 CA LYS A 26 5.231 6.304 -4.484 1.00 0.00 C ATOM 355 C LYS A 26 4.260 5.535 -5.373 1.00 0.00 C ATOM 356 O LYS A 26 3.078 5.871 -5.451 1.00 0.00 O ATOM 357 CB LYS A 26 6.375 6.870 -5.329 1.00 0.00 C ATOM 358 CG LYS A 26 5.909 7.793 -6.442 1.00 0.00 C ATOM 359 CD LYS A 26 5.237 9.038 -5.890 1.00 0.00 C ATOM 360 CE LYS A 26 4.764 9.958 -7.005 1.00 0.00 C ATOM 361 NZ LYS A 26 3.693 10.884 -6.544 1.00 0.00 N ATOM 0 H LYS A 26 6.736 5.623 -3.193 1.00 0.00 H new ATOM 0 HA LYS A 26 4.692 7.127 -4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.060 7.415 -4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.937 6.044 -5.765 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.761 8.081 -7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.213 7.260 -7.090 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.388 8.750 -5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.934 9.574 -5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.608 10.537 -7.380 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.393 9.359 -7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.398 11.494 -7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.877 10.332 -6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.054 11.473 -5.767 1.00 0.00 H new ATOM 375 N GLN A 27 4.765 4.503 -6.041 1.00 0.00 N ATOM 376 CA GLN A 27 3.941 3.687 -6.923 1.00 0.00 C ATOM 377 C GLN A 27 2.549 3.481 -6.333 1.00 0.00 C ATOM 378 O GLN A 27 1.544 3.569 -7.040 1.00 0.00 O ATOM 379 CB GLN A 27 4.607 2.333 -7.172 1.00 0.00 C ATOM 380 CG GLN A 27 5.800 2.405 -8.111 1.00 0.00 C ATOM 381 CD GLN A 27 5.394 2.396 -9.572 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.247 2.691 -9.911 1.00 0.00 O ATOM 383 NE2 GLN A 27 6.334 2.055 -10.446 1.00 0.00 N ATOM 0 H GLN A 27 5.741 4.213 -5.988 1.00 0.00 H new ATOM 0 HA GLN A 27 3.839 4.214 -7.872 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.931 1.916 -6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.870 1.646 -7.587 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.368 3.311 -7.901 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.462 1.561 -7.917 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.271 1.818 -10.121 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.119 2.030 -11.443 1.00 0.00 H new ATOM 392 N LEU A 28 2.498 3.207 -5.034 1.00 0.00 N ATOM 393 CA LEU A 28 1.230 2.989 -4.348 1.00 0.00 C ATOM 394 C LEU A 28 0.490 4.306 -4.138 1.00 0.00 C ATOM 395 O LEU A 28 -0.639 4.478 -4.601 1.00 0.00 O ATOM 396 CB LEU A 28 1.467 2.304 -3.001 1.00 0.00 C ATOM 397 CG LEU A 28 1.456 0.775 -3.013 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.533 0.241 -3.944 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.645 0.229 -1.606 1.00 0.00 C ATOM 0 H LEU A 28 3.320 3.131 -4.435 1.00 0.00 H new ATOM 0 HA LEU A 28 0.614 2.343 -4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.429 2.637 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.704 2.647 -2.303 1.00 0.00 H new ATOM 0 HG LEU A 28 0.487 0.441 -3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.510 -0.849 -3.940 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.352 0.604 -4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.510 0.585 -3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.634 -0.861 -1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.600 0.573 -1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.836 0.583 -0.967 1.00 0.00 H new ATOM 411 N THR A 29 1.134 5.236 -3.440 1.00 0.00 N ATOM 412 CA THR A 29 0.538 6.538 -3.169 1.00 0.00 C ATOM 413 C THR A 29 -0.231 7.053 -4.381 1.00 0.00 C ATOM 414 O THR A 29 -1.280 7.682 -4.241 1.00 0.00 O ATOM 415 CB THR A 29 1.607 7.574 -2.776 1.00 0.00 C ATOM 416 OG1 THR A 29 2.522 7.771 -3.860 1.00 0.00 O ATOM 417 CG2 THR A 29 2.369 7.123 -1.539 1.00 0.00 C ATOM 0 H THR A 29 2.069 5.111 -3.052 1.00 0.00 H new ATOM 0 HA THR A 29 -0.151 6.403 -2.335 1.00 0.00 H new ATOM 0 HB THR A 29 1.103 8.514 -2.551 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.580 6.950 -4.393 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.119 7.871 -1.281 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.675 7.003 -0.707 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.861 6.171 -1.741 1.00 0.00 H new ATOM 425 N ASP A 30 0.297 6.782 -5.570 1.00 0.00 N ATOM 426 CA ASP A 30 -0.341 7.216 -6.807 1.00 0.00 C ATOM 427 C ASP A 30 -1.642 6.456 -7.043 1.00 0.00 C ATOM 428 O ASP A 30 -2.639 7.032 -7.478 1.00 0.00 O ATOM 429 CB ASP A 30 0.605 7.014 -7.992 1.00 0.00 C ATOM 430 CG ASP A 30 -0.067 7.290 -9.322 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.751 6.382 -9.840 1.00 0.00 O ATOM 432 OD2 ASP A 30 0.091 8.412 -9.846 1.00 0.00 O ATOM 0 H ASP A 30 1.165 6.264 -5.703 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.573 8.277 -6.714 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.468 7.671 -7.881 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.980 5.991 -7.983 1.00 0.00 H new ATOM 437 N MET A 31 -1.624 5.159 -6.755 1.00 0.00 N ATOM 438 CA MET A 31 -2.803 4.320 -6.936 1.00 0.00 C ATOM 439 C MET A 31 -3.983 4.858 -6.133 1.00 0.00 C ATOM 440 O MET A 31 -4.992 5.277 -6.699 1.00 0.00 O ATOM 441 CB MET A 31 -2.500 2.880 -6.517 1.00 0.00 C ATOM 442 CG MET A 31 -1.351 2.251 -7.288 1.00 0.00 C ATOM 443 SD MET A 31 -1.382 0.449 -7.234 1.00 0.00 S ATOM 444 CE MET A 31 0.348 0.089 -6.939 1.00 0.00 C ATOM 0 H MET A 31 -0.807 4.666 -6.395 1.00 0.00 H new ATOM 0 HA MET A 31 -3.069 4.335 -7.993 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.265 2.862 -5.453 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.395 2.274 -6.656 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.392 2.580 -8.326 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.406 2.607 -6.878 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.692 -0.656 -7.656 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.934 1.001 -7.054 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.472 -0.297 -5.927 1.00 0.00 H new ATOM 454 N GLY A 32 -3.848 4.844 -4.810 1.00 0.00 N ATOM 455 CA GLY A 32 -4.911 5.333 -3.951 1.00 0.00 C ATOM 456 C GLY A 32 -4.801 4.805 -2.535 1.00 0.00 C ATOM 457 O GLY A 32 -5.811 4.529 -1.887 1.00 0.00 O ATOM 0 H GLY A 32 -3.022 4.503 -4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.886 6.423 -3.932 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.875 5.043 -4.370 1.00 0.00 H new ATOM 461 N PHE A 33 -3.571 4.662 -2.052 1.00 0.00 N ATOM 462 CA PHE A 33 -3.332 4.160 -0.704 1.00 0.00 C ATOM 463 C PHE A 33 -2.327 5.040 0.033 1.00 0.00 C ATOM 464 O PHE A 33 -1.364 5.544 -0.544 1.00 0.00 O ATOM 465 CB PHE A 33 -2.823 2.718 -0.756 1.00 0.00 C ATOM 466 CG PHE A 33 -3.561 1.857 -1.741 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.915 1.608 -1.585 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.901 1.297 -2.822 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.596 0.815 -2.489 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.577 0.503 -3.730 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.926 0.263 -3.564 1.00 0.00 C ATOM 0 H PHE A 33 -2.724 4.887 -2.574 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.277 4.184 -0.161 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.764 2.724 -1.013 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.908 2.275 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.444 2.038 -0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.846 1.483 -2.957 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.651 0.627 -2.355 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.050 0.071 -4.568 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.457 -0.355 -4.273 1.00 0.00 H new ATOM 481 N PRO A 34 -2.556 5.231 1.341 1.00 0.00 N ATOM 482 CA PRO A 34 -1.683 6.050 2.187 1.00 0.00 C ATOM 483 C PRO A 34 -0.324 5.398 2.420 1.00 0.00 C ATOM 484 O PRO A 34 -0.180 4.181 2.301 1.00 0.00 O ATOM 485 CB PRO A 34 -2.458 6.154 3.502 1.00 0.00 C ATOM 486 CG PRO A 34 -3.325 4.943 3.528 1.00 0.00 C ATOM 487 CD PRO A 34 -3.685 4.661 2.095 1.00 0.00 C ATOM 0 HA PRO A 34 -1.461 7.014 1.730 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.784 6.176 4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.052 7.067 3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.801 4.097 3.972 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.218 5.115 4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.793 3.592 1.911 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.630 5.129 1.819 1.00 0.00 H new ATOM 495 N ARG A 35 0.670 6.215 2.752 1.00 0.00 N ATOM 496 CA ARG A 35 2.017 5.718 3.001 1.00 0.00 C ATOM 497 C ARG A 35 2.060 4.879 4.275 1.00 0.00 C ATOM 498 O ARG A 35 2.874 3.964 4.399 1.00 0.00 O ATOM 499 CB ARG A 35 3.002 6.883 3.112 1.00 0.00 C ATOM 500 CG ARG A 35 2.784 7.750 4.340 1.00 0.00 C ATOM 501 CD ARG A 35 3.253 9.178 4.105 1.00 0.00 C ATOM 502 NE ARG A 35 3.480 9.893 5.358 1.00 0.00 N ATOM 503 CZ ARG A 35 3.489 11.217 5.457 1.00 0.00 C ATOM 504 NH1 ARG A 35 3.284 11.967 4.383 1.00 0.00 N ATOM 505 NH2 ARG A 35 3.702 11.795 6.632 1.00 0.00 N ATOM 0 H ARG A 35 0.567 7.225 2.855 1.00 0.00 H new ATOM 0 HA ARG A 35 2.305 5.087 2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.018 6.488 3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.919 7.504 2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.726 7.752 4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.321 7.324 5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.174 9.166 3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.509 9.711 3.513 1.00 0.00 H new ATOM 0 HE ARG A 35 3.640 9.345 6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.119 11.527 3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.291 12.984 4.462 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.859 11.222 7.461 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.709 12.812 6.706 1.00 0.00 H new ATOM 519 N GLU A 36 1.179 5.198 5.218 1.00 0.00 N ATOM 520 CA GLU A 36 1.118 4.474 6.482 1.00 0.00 C ATOM 521 C GLU A 36 1.261 2.972 6.257 1.00 0.00 C ATOM 522 O GLU A 36 2.226 2.342 6.691 1.00 0.00 O ATOM 523 CB GLU A 36 -0.199 4.770 7.202 1.00 0.00 C ATOM 524 CG GLU A 36 -0.093 5.878 8.236 1.00 0.00 C ATOM 525 CD GLU A 36 0.893 6.959 7.834 1.00 0.00 C ATOM 526 OE1 GLU A 36 0.565 7.751 6.925 1.00 0.00 O ATOM 527 OE2 GLU A 36 1.990 7.013 8.427 1.00 0.00 O ATOM 0 H GLU A 36 0.498 5.953 5.130 1.00 0.00 H new ATOM 0 HA GLU A 36 1.947 4.811 7.104 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.953 5.044 6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.548 3.861 7.691 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.076 6.325 8.386 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.212 5.451 9.191 1.00 0.00 H new ATOM 534 N PRO A 37 0.278 2.382 5.561 1.00 0.00 N ATOM 535 CA PRO A 37 0.270 0.947 5.262 1.00 0.00 C ATOM 536 C PRO A 37 1.347 0.560 4.255 1.00 0.00 C ATOM 537 O PRO A 37 2.123 -0.367 4.487 1.00 0.00 O ATOM 538 CB PRO A 37 -1.123 0.716 4.671 1.00 0.00 C ATOM 539 CG PRO A 37 -1.523 2.038 4.113 1.00 0.00 C ATOM 540 CD PRO A 37 -0.903 3.071 5.013 1.00 0.00 C ATOM 0 HA PRO A 37 0.478 0.345 6.146 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.102 -0.050 3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.825 0.379 5.433 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.171 2.152 3.088 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.608 2.140 4.091 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.624 3.969 4.462 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.589 3.381 5.801 1.00 0.00 H new ATOM 548 N ALA A 38 1.389 1.275 3.135 1.00 0.00 N ATOM 549 CA ALA A 38 2.374 1.007 2.094 1.00 0.00 C ATOM 550 C ALA A 38 3.752 0.752 2.694 1.00 0.00 C ATOM 551 O ALA A 38 4.481 -0.131 2.243 1.00 0.00 O ATOM 552 CB ALA A 38 2.430 2.167 1.111 1.00 0.00 C ATOM 0 H ALA A 38 0.752 2.044 2.926 1.00 0.00 H new ATOM 0 HA ALA A 38 2.068 0.107 1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.169 1.954 0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.452 2.300 0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.709 3.079 1.639 1.00 0.00 H new ATOM 558 N GLU A 39 4.103 1.531 3.712 1.00 0.00 N ATOM 559 CA GLU A 39 5.395 1.389 4.372 1.00 0.00 C ATOM 560 C GLU A 39 5.438 0.120 5.219 1.00 0.00 C ATOM 561 O GLU A 39 6.386 -0.660 5.138 1.00 0.00 O ATOM 562 CB GLU A 39 5.682 2.610 5.249 1.00 0.00 C ATOM 563 CG GLU A 39 7.017 2.540 5.972 1.00 0.00 C ATOM 564 CD GLU A 39 7.302 3.783 6.792 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.520 4.076 7.720 1.00 0.00 O ATOM 566 OE2 GLU A 39 8.309 4.464 6.505 1.00 0.00 O ATOM 0 H GLU A 39 3.511 2.267 4.097 1.00 0.00 H new ATOM 0 HA GLU A 39 6.161 1.316 3.600 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.661 3.506 4.628 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.885 2.714 5.985 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.027 1.668 6.626 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.814 2.400 5.242 1.00 0.00 H new ATOM 573 N GLU A 40 4.403 -0.078 6.030 1.00 0.00 N ATOM 574 CA GLU A 40 4.323 -1.251 6.892 1.00 0.00 C ATOM 575 C GLU A 40 4.339 -2.534 6.068 1.00 0.00 C ATOM 576 O GLU A 40 5.217 -3.380 6.233 1.00 0.00 O ATOM 577 CB GLU A 40 3.055 -1.197 7.748 1.00 0.00 C ATOM 578 CG GLU A 40 3.147 -0.222 8.910 1.00 0.00 C ATOM 579 CD GLU A 40 2.296 -0.643 10.093 1.00 0.00 C ATOM 580 OE1 GLU A 40 2.200 -1.861 10.351 1.00 0.00 O ATOM 581 OE2 GLU A 40 1.727 0.246 10.760 1.00 0.00 O ATOM 0 H GLU A 40 3.609 0.558 6.108 1.00 0.00 H new ATOM 0 HA GLU A 40 5.195 -1.249 7.546 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.212 -0.918 7.116 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.846 -2.194 8.136 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.186 -0.137 9.227 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.834 0.767 8.575 1.00 0.00 H new ATOM 588 N ALA A 41 3.360 -2.672 5.180 1.00 0.00 N ATOM 589 CA ALA A 41 3.261 -3.851 4.328 1.00 0.00 C ATOM 590 C ALA A 41 4.612 -4.199 3.713 1.00 0.00 C ATOM 591 O ALA A 41 5.181 -5.254 3.995 1.00 0.00 O ATOM 592 CB ALA A 41 2.224 -3.629 3.237 1.00 0.00 C ATOM 0 H ALA A 41 2.624 -1.982 5.032 1.00 0.00 H new ATOM 0 HA ALA A 41 2.946 -4.691 4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.161 -4.517 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.252 -3.437 3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.515 -2.773 2.627 1.00 0.00 H new ATOM 598 N LEU A 42 5.121 -3.306 2.871 1.00 0.00 N ATOM 599 CA LEU A 42 6.407 -3.519 2.215 1.00 0.00 C ATOM 600 C LEU A 42 7.378 -4.242 3.142 1.00 0.00 C ATOM 601 O LEU A 42 7.786 -5.372 2.874 1.00 0.00 O ATOM 602 CB LEU A 42 7.004 -2.181 1.774 1.00 0.00 C ATOM 603 CG LEU A 42 6.483 -1.616 0.453 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.749 -0.121 0.370 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.119 -2.339 -0.725 1.00 0.00 C ATOM 0 H LEU A 42 4.663 -2.428 2.626 1.00 0.00 H new ATOM 0 HA LEU A 42 6.241 -4.143 1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.818 -1.447 2.558 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.085 -2.297 1.695 1.00 0.00 H new ATOM 0 HG LEU A 42 5.406 -1.775 0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.371 0.264 -0.577 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.245 0.385 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.822 0.062 0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.736 -1.923 -1.657 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.201 -2.212 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.876 -3.400 -0.675 1.00 0.00 H new ATOM 617 N LYS A 43 7.745 -3.583 4.237 1.00 0.00 N ATOM 618 CA LYS A 43 8.666 -4.163 5.207 1.00 0.00 C ATOM 619 C LYS A 43 8.391 -5.652 5.395 1.00 0.00 C ATOM 620 O LYS A 43 9.317 -6.453 5.519 1.00 0.00 O ATOM 621 CB LYS A 43 8.548 -3.438 6.550 1.00 0.00 C ATOM 622 CG LYS A 43 9.109 -2.027 6.530 1.00 0.00 C ATOM 623 CD LYS A 43 9.370 -1.511 7.935 1.00 0.00 C ATOM 624 CE LYS A 43 10.425 -0.416 7.939 1.00 0.00 C ATOM 625 NZ LYS A 43 9.828 0.931 7.718 1.00 0.00 N ATOM 0 H LYS A 43 7.418 -2.646 4.474 1.00 0.00 H new ATOM 0 HA LYS A 43 9.680 -4.044 4.825 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.498 -3.399 6.841 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.069 -4.017 7.313 1.00 0.00 H new ATOM 0 HG2 LYS A 43 10.036 -2.011 5.957 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.409 -1.363 6.022 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.443 -1.126 8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.696 -2.334 8.571 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.955 -0.426 8.891 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.162 -0.619 7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.580 1.650 7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.343 0.949 6.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.144 1.136 8.474 1.00 0.00 H new ATOM 639 N SER A 44 7.112 -6.015 5.415 1.00 0.00 N ATOM 640 CA SER A 44 6.716 -7.407 5.590 1.00 0.00 C ATOM 641 C SER A 44 6.762 -8.157 4.262 1.00 0.00 C ATOM 642 O SER A 44 7.038 -9.355 4.222 1.00 0.00 O ATOM 643 CB SER A 44 5.310 -7.488 6.186 1.00 0.00 C ATOM 644 OG SER A 44 5.327 -7.205 7.575 1.00 0.00 O ATOM 0 H SER A 44 6.333 -5.364 5.312 1.00 0.00 H new ATOM 0 HA SER A 44 7.421 -7.876 6.276 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.654 -6.782 5.676 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.898 -8.483 6.020 1.00 0.00 H new ATOM 0 HG SER A 44 4.416 -7.262 7.932 1.00 0.00 H new ATOM 650 N ASN A 45 6.488 -7.441 3.176 1.00 0.00 N ATOM 651 CA ASN A 45 6.497 -8.037 1.846 1.00 0.00 C ATOM 652 C ASN A 45 7.901 -8.014 1.249 1.00 0.00 C ATOM 653 O ASN A 45 8.070 -7.852 0.041 1.00 0.00 O ATOM 654 CB ASN A 45 5.527 -7.294 0.925 1.00 0.00 C ATOM 655 CG ASN A 45 4.077 -7.557 1.280 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.496 -8.561 0.865 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.484 -6.654 2.052 1.00 0.00 N ATOM 0 H ASN A 45 6.257 -6.448 3.192 1.00 0.00 H new ATOM 0 HA ASN A 45 6.177 -9.075 1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.724 -6.223 0.982 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.706 -7.596 -0.107 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.509 -6.777 2.324 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.004 -5.837 2.373 1.00 0.00 H new ATOM 664 N ASN A 46 8.905 -8.178 2.104 1.00 0.00 N ATOM 665 CA ASN A 46 10.295 -8.176 1.662 1.00 0.00 C ATOM 666 C ASN A 46 10.533 -7.085 0.623 1.00 0.00 C ATOM 667 O ASN A 46 11.300 -7.270 -0.322 1.00 0.00 O ATOM 668 CB ASN A 46 10.668 -9.541 1.079 1.00 0.00 C ATOM 669 CG ASN A 46 11.113 -10.523 2.145 1.00 0.00 C ATOM 670 OD1 ASN A 46 11.526 -10.127 3.236 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.032 -11.811 1.834 1.00 0.00 N ATOM 0 H ASN A 46 8.782 -8.314 3.107 1.00 0.00 H new ATOM 0 HA ASN A 46 10.926 -7.973 2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.811 -9.952 0.546 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.467 -9.415 0.349 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.318 -12.518 2.511 1.00 0.00 H new ATOM 0 HD22 ASN A 46 10.684 -12.094 0.918 1.00 0.00 H new ATOM 678 N MET A 47 9.872 -5.947 0.806 1.00 0.00 N ATOM 679 CA MET A 47 10.013 -4.824 -0.115 1.00 0.00 C ATOM 680 C MET A 47 9.460 -5.177 -1.492 1.00 0.00 C ATOM 681 O MET A 47 10.100 -4.923 -2.511 1.00 0.00 O ATOM 682 CB MET A 47 11.483 -4.415 -0.232 1.00 0.00 C ATOM 683 CG MET A 47 12.166 -4.213 1.111 1.00 0.00 C ATOM 684 SD MET A 47 11.995 -2.528 1.730 1.00 0.00 S ATOM 685 CE MET A 47 10.857 -2.781 3.090 1.00 0.00 C ATOM 0 H MET A 47 9.234 -5.777 1.583 1.00 0.00 H new ATOM 0 HA MET A 47 9.440 -3.986 0.282 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.021 -5.179 -0.793 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.550 -3.492 -0.807 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.744 -4.907 1.837 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.224 -4.456 1.016 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.857 -1.901 3.733 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.853 -2.945 2.699 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.168 -3.652 3.668 1.00 0.00 H new ATOM 695 N ASN A 48 8.268 -5.765 -1.513 1.00 0.00 N ATOM 696 CA ASN A 48 7.630 -6.154 -2.765 1.00 0.00 C ATOM 697 C ASN A 48 6.409 -5.284 -3.047 1.00 0.00 C ATOM 698 O ASN A 48 5.776 -4.766 -2.125 1.00 0.00 O ATOM 699 CB ASN A 48 7.220 -7.627 -2.717 1.00 0.00 C ATOM 700 CG ASN A 48 8.395 -8.561 -2.936 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.235 -8.737 -2.054 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.458 -9.166 -4.116 1.00 0.00 N ATOM 0 H ASN A 48 7.725 -5.982 -0.677 1.00 0.00 H new ATOM 0 HA ASN A 48 8.350 -6.010 -3.570 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.763 -7.843 -1.751 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.463 -7.816 -3.478 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.225 -9.806 -4.320 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.739 -8.990 -4.818 1.00 0.00 H new ATOM 709 N LEU A 49 6.083 -5.127 -4.325 1.00 0.00 N ATOM 710 CA LEU A 49 4.937 -4.320 -4.729 1.00 0.00 C ATOM 711 C LEU A 49 3.683 -5.179 -4.854 1.00 0.00 C ATOM 712 O LEU A 49 2.697 -4.963 -4.148 1.00 0.00 O ATOM 713 CB LEU A 49 5.224 -3.620 -6.058 1.00 0.00 C ATOM 714 CG LEU A 49 4.526 -2.277 -6.274 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.955 -1.276 -5.213 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.821 -1.740 -7.667 1.00 0.00 C ATOM 0 H LEU A 49 6.596 -5.548 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 49 4.764 -3.568 -3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.300 -3.465 -6.139 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.937 -4.290 -6.868 1.00 0.00 H new ATOM 0 HG LEU A 49 3.450 -2.430 -6.186 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.448 -0.326 -5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.692 -1.657 -4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.033 -1.127 -5.268 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.316 -0.784 -7.803 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.896 -1.603 -7.784 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.463 -2.449 -8.414 1.00 0.00 H new ATOM 728 N ASP A 50 3.728 -6.155 -5.754 1.00 0.00 N ATOM 729 CA ASP A 50 2.596 -7.050 -5.969 1.00 0.00 C ATOM 730 C ASP A 50 2.169 -7.710 -4.662 1.00 0.00 C ATOM 731 O ASP A 50 0.978 -7.826 -4.375 1.00 0.00 O ATOM 732 CB ASP A 50 2.954 -8.119 -7.002 1.00 0.00 C ATOM 733 CG ASP A 50 3.351 -7.524 -8.339 1.00 0.00 C ATOM 734 OD1 ASP A 50 2.916 -6.392 -8.636 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.096 -8.190 -9.088 1.00 0.00 O ATOM 0 H ASP A 50 4.536 -6.347 -6.347 1.00 0.00 H new ATOM 0 HA ASP A 50 1.762 -6.458 -6.345 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.774 -8.728 -6.621 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.102 -8.784 -7.142 1.00 0.00 H new ATOM 740 N GLN A 51 3.150 -8.140 -3.875 1.00 0.00 N ATOM 741 CA GLN A 51 2.874 -8.791 -2.599 1.00 0.00 C ATOM 742 C GLN A 51 2.189 -7.829 -1.634 1.00 0.00 C ATOM 743 O GLN A 51 1.187 -8.172 -1.008 1.00 0.00 O ATOM 744 CB GLN A 51 4.171 -9.315 -1.979 1.00 0.00 C ATOM 745 CG GLN A 51 4.808 -10.448 -2.768 1.00 0.00 C ATOM 746 CD GLN A 51 5.589 -11.404 -1.889 1.00 0.00 C ATOM 747 OE1 GLN A 51 5.055 -11.959 -0.928 1.00 0.00 O ATOM 748 NE2 GLN A 51 6.861 -11.603 -2.214 1.00 0.00 N ATOM 0 H GLN A 51 4.141 -8.050 -4.098 1.00 0.00 H new ATOM 0 HA GLN A 51 2.203 -9.630 -2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.883 -8.494 -1.899 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.966 -9.659 -0.965 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.030 -10.999 -3.297 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.473 -10.030 -3.524 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.263 -11.122 -3.019 1.00 0.00 H new ATOM 0 HE22 GLN A 51 7.436 -12.237 -1.659 1.00 0.00 H new ATOM 757 N ALA A 52 2.736 -6.623 -1.520 1.00 0.00 N ATOM 758 CA ALA A 52 2.176 -5.611 -0.633 1.00 0.00 C ATOM 759 C ALA A 52 0.774 -5.206 -1.078 1.00 0.00 C ATOM 760 O ALA A 52 -0.193 -5.368 -0.335 1.00 0.00 O ATOM 761 CB ALA A 52 3.087 -4.393 -0.580 1.00 0.00 C ATOM 0 H ALA A 52 3.566 -6.323 -2.031 1.00 0.00 H new ATOM 0 HA ALA A 52 2.102 -6.040 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.656 -3.645 0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.068 -4.688 -0.208 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.190 -3.972 -1.580 1.00 0.00 H new ATOM 767 N MET A 53 0.674 -4.678 -2.294 1.00 0.00 N ATOM 768 CA MET A 53 -0.610 -4.251 -2.837 1.00 0.00 C ATOM 769 C MET A 53 -1.719 -5.219 -2.436 1.00 0.00 C ATOM 770 O MET A 53 -2.645 -4.851 -1.712 1.00 0.00 O ATOM 771 CB MET A 53 -0.534 -4.147 -4.361 1.00 0.00 C ATOM 772 CG MET A 53 0.131 -2.871 -4.851 1.00 0.00 C ATOM 773 SD MET A 53 0.774 -3.023 -6.528 1.00 0.00 S ATOM 774 CE MET A 53 -0.744 -3.228 -7.456 1.00 0.00 C ATOM 0 H MET A 53 1.466 -4.536 -2.921 1.00 0.00 H new ATOM 0 HA MET A 53 -0.842 -3.269 -2.424 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.015 -5.005 -4.749 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.542 -4.202 -4.771 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.589 -2.054 -4.815 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.946 -2.608 -4.176 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.550 -3.052 -8.514 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.120 -4.242 -7.320 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.487 -2.515 -7.100 1.00 0.00 H new ATOM 784 N SER A 54 -1.620 -6.456 -2.912 1.00 0.00 N ATOM 785 CA SER A 54 -2.617 -7.475 -2.607 1.00 0.00 C ATOM 786 C SER A 54 -2.905 -7.521 -1.109 1.00 0.00 C ATOM 787 O SER A 54 -4.038 -7.758 -0.691 1.00 0.00 O ATOM 788 CB SER A 54 -2.140 -8.846 -3.089 1.00 0.00 C ATOM 789 OG SER A 54 -3.236 -9.698 -3.370 1.00 0.00 O ATOM 0 H SER A 54 -0.859 -6.777 -3.511 1.00 0.00 H new ATOM 0 HA SER A 54 -3.538 -7.215 -3.129 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.529 -8.728 -3.984 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.507 -9.302 -2.328 1.00 0.00 H new ATOM 0 HG SER A 54 -2.904 -10.567 -3.678 1.00 0.00 H new ATOM 795 N ALA A 55 -1.870 -7.293 -0.307 1.00 0.00 N ATOM 796 CA ALA A 55 -2.012 -7.307 1.144 1.00 0.00 C ATOM 797 C ALA A 55 -2.925 -6.181 1.617 1.00 0.00 C ATOM 798 O ALA A 55 -3.668 -6.337 2.587 1.00 0.00 O ATOM 799 CB ALA A 55 -0.647 -7.197 1.808 1.00 0.00 C ATOM 0 H ALA A 55 -0.925 -7.097 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.469 -8.254 1.431 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.767 -7.209 2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.025 -8.039 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.170 -6.265 1.506 1.00 0.00 H new ATOM 805 N LEU A 56 -2.864 -5.047 0.928 1.00 0.00 N ATOM 806 CA LEU A 56 -3.686 -3.894 1.279 1.00 0.00 C ATOM 807 C LEU A 56 -5.077 -4.009 0.664 1.00 0.00 C ATOM 808 O LEU A 56 -6.076 -3.652 1.290 1.00 0.00 O ATOM 809 CB LEU A 56 -3.014 -2.603 0.809 1.00 0.00 C ATOM 810 CG LEU A 56 -1.540 -2.438 1.183 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.902 -1.328 0.363 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.396 -2.156 2.671 1.00 0.00 C ATOM 0 H LEU A 56 -2.254 -4.901 0.123 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.790 -3.869 2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.101 -2.546 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.569 -1.759 1.218 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.021 -3.370 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.146 -1.225 0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.972 -1.572 -0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.422 -0.389 0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.341 -2.041 2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.929 -1.239 2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.815 -2.986 3.241 1.00 0.00 H new ATOM 824 N LEU A 57 -5.135 -4.512 -0.564 1.00 0.00 N ATOM 825 CA LEU A 57 -6.405 -4.678 -1.264 1.00 0.00 C ATOM 826 C LEU A 57 -7.234 -5.791 -0.631 1.00 0.00 C ATOM 827 O LEU A 57 -8.391 -5.584 -0.266 1.00 0.00 O ATOM 828 CB LEU A 57 -6.159 -4.986 -2.742 1.00 0.00 C ATOM 829 CG LEU A 57 -5.922 -3.778 -3.649 1.00 0.00 C ATOM 830 CD1 LEU A 57 -5.044 -4.162 -4.830 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.247 -3.205 -4.130 1.00 0.00 C ATOM 0 H LEU A 57 -4.318 -4.812 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.962 -3.744 -1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.295 -5.646 -2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.016 -5.540 -3.125 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.405 -3.010 -3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.886 -3.290 -5.465 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.083 -4.525 -4.466 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.533 -4.947 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.059 -2.346 -4.774 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.791 -3.966 -4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.841 -2.892 -3.271 1.00 0.00 H new ATOM 843 N GLU A 58 -6.633 -6.970 -0.503 1.00 0.00 N ATOM 844 CA GLU A 58 -7.317 -8.114 0.087 1.00 0.00 C ATOM 845 C GLU A 58 -8.259 -7.670 1.202 1.00 0.00 C ATOM 846 O GLU A 58 -9.396 -8.134 1.292 1.00 0.00 O ATOM 847 CB GLU A 58 -6.299 -9.118 0.634 1.00 0.00 C ATOM 848 CG GLU A 58 -5.494 -8.589 1.809 1.00 0.00 C ATOM 849 CD GLU A 58 -6.224 -8.735 3.130 1.00 0.00 C ATOM 850 OE1 GLU A 58 -6.735 -9.840 3.407 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.283 -7.744 3.887 1.00 0.00 O ATOM 0 H GLU A 58 -5.675 -7.157 -0.800 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.907 -8.594 -0.694 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.823 -10.023 0.941 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.615 -9.402 -0.166 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.544 -9.121 1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.261 -7.537 1.641 1.00 0.00 H new