USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 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 21 MET CE :methyl -161:sc= -6.71! (180deg=-7.71!) USER MOD Set 1.2: A 47 MET CE :methyl 156:sc= -3.26 (180deg=-3.43!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0307) USER MOD Single : A 27 GLN : amide:sc= -0.261 X(o=-0.26,f=-0.26) USER MOD Single : A 29 THR OG1 : rot -76:sc= 0.296 USER MOD Single : A 31 MET CE :methyl -101:sc= -0.0551 (180deg=-2.32) 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= -8.03! C(o=-8!,f=-14!) USER MOD Single : A 46 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.1!) USER MOD Single : A 48 ASN : amide:sc= -1.58 K(o=-1.6,f=-5.4!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 53 MET CE :methyl 174:sc= 0 (180deg=-0.0559) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.585 3.491 3.495 1.00 0.00 N ATOM 211 CA ALA A 18 15.436 4.210 4.029 1.00 0.00 C ATOM 212 C ALA A 18 14.811 5.111 2.970 1.00 0.00 C ATOM 213 O ALA A 18 13.598 5.092 2.762 1.00 0.00 O ATOM 214 CB ALA A 18 15.843 5.027 5.247 1.00 0.00 C ATOM 0 HA ALA A 18 14.689 3.476 4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.974 5.559 5.635 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.235 4.362 6.017 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.611 5.746 4.963 1.00 0.00 H new ATOM 220 N TRP A 19 15.646 5.900 2.304 1.00 0.00 N ATOM 221 CA TRP A 19 15.175 6.809 1.266 1.00 0.00 C ATOM 222 C TRP A 19 14.533 6.039 0.117 1.00 0.00 C ATOM 223 O TRP A 19 13.572 6.506 -0.495 1.00 0.00 O ATOM 224 CB TRP A 19 16.332 7.661 0.741 1.00 0.00 C ATOM 225 CG TRP A 19 17.169 6.958 -0.285 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.422 6.443 -0.107 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.814 6.695 -1.647 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.867 5.876 -1.277 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.899 6.016 -2.236 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.685 6.964 -2.425 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.886 5.607 -3.567 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.674 6.557 -3.745 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.768 5.884 -4.305 1.00 0.00 C ATOM 0 H TRP A 19 16.653 5.929 2.464 1.00 0.00 H new ATOM 0 HA TRP A 19 14.422 7.463 1.706 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.931 8.577 0.307 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.966 7.955 1.577 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.980 6.477 0.817 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.772 5.424 -1.410 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.836 7.481 -2.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.729 5.089 -4.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.807 6.761 -4.356 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.728 5.578 -5.340 1.00 0.00 H new ATOM 244 N ILE A 20 15.069 4.857 -0.170 1.00 0.00 N ATOM 245 CA ILE A 20 14.546 4.022 -1.244 1.00 0.00 C ATOM 246 C ILE A 20 13.123 3.566 -0.943 1.00 0.00 C ATOM 247 O ILE A 20 12.245 3.629 -1.803 1.00 0.00 O ATOM 248 CB ILE A 20 15.432 2.784 -1.476 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.833 3.208 -1.922 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.797 1.865 -2.509 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.821 2.065 -1.978 1.00 0.00 C ATOM 0 H ILE A 20 15.865 4.456 0.326 1.00 0.00 H new ATOM 0 HA ILE A 20 14.545 4.633 -2.147 1.00 0.00 H new ATOM 0 HB ILE A 20 15.520 2.238 -0.537 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.768 3.670 -2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.209 3.969 -1.238 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.435 0.994 -2.662 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.819 1.540 -2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.682 2.401 -3.451 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.792 2.439 -2.302 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.916 1.617 -0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.468 1.313 -2.684 1.00 0.00 H new ATOM 263 N MET A 21 12.901 3.109 0.285 1.00 0.00 N ATOM 264 CA MET A 21 11.583 2.644 0.701 1.00 0.00 C ATOM 265 C MET A 21 10.484 3.496 0.074 1.00 0.00 C ATOM 266 O MET A 21 9.493 2.971 -0.434 1.00 0.00 O ATOM 267 CB MET A 21 11.464 2.680 2.226 1.00 0.00 C ATOM 268 CG MET A 21 10.048 2.450 2.731 1.00 0.00 C ATOM 269 SD MET A 21 9.200 1.131 1.841 1.00 0.00 S ATOM 270 CE MET A 21 8.697 0.076 3.199 1.00 0.00 C ATOM 0 H MET A 21 13.617 3.051 1.009 1.00 0.00 H new ATOM 0 HA MET A 21 11.463 1.616 0.358 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.120 1.921 2.651 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.817 3.646 2.587 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.080 2.205 3.793 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.477 3.374 2.635 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.470 -0.921 2.821 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.504 0.012 3.928 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.810 0.494 3.675 1.00 0.00 H new ATOM 280 N SER A 22 10.666 4.812 0.112 1.00 0.00 N ATOM 281 CA SER A 22 9.687 5.736 -0.450 1.00 0.00 C ATOM 282 C SER A 22 9.395 5.397 -1.908 1.00 0.00 C ATOM 283 O SER A 22 8.237 5.300 -2.314 1.00 0.00 O ATOM 284 CB SER A 22 10.193 7.176 -0.340 1.00 0.00 C ATOM 285 OG SER A 22 9.392 8.057 -1.109 1.00 0.00 O ATOM 0 H SER A 22 11.482 5.263 0.526 1.00 0.00 H new ATOM 0 HA SER A 22 8.763 5.639 0.119 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.185 7.489 0.704 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.227 7.229 -0.680 1.00 0.00 H new ATOM 0 HG SER A 22 9.734 8.971 -1.021 1.00 0.00 H new ATOM 291 N ARG A 23 10.454 5.218 -2.691 1.00 0.00 N ATOM 292 CA ARG A 23 10.312 4.891 -4.105 1.00 0.00 C ATOM 293 C ARG A 23 9.137 3.944 -4.329 1.00 0.00 C ATOM 294 O ARG A 23 8.244 4.224 -5.130 1.00 0.00 O ATOM 295 CB ARG A 23 11.600 4.257 -4.635 1.00 0.00 C ATOM 296 CG ARG A 23 12.757 5.235 -4.751 1.00 0.00 C ATOM 297 CD ARG A 23 13.722 4.829 -5.854 1.00 0.00 C ATOM 298 NE ARG A 23 13.331 5.374 -7.151 1.00 0.00 N ATOM 299 CZ ARG A 23 13.960 5.091 -8.287 1.00 0.00 C ATOM 300 NH1 ARG A 23 15.002 4.273 -8.285 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.544 5.627 -9.427 1.00 0.00 N ATOM 0 H ARG A 23 11.419 5.294 -2.370 1.00 0.00 H new ATOM 0 HA ARG A 23 10.119 5.816 -4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.891 3.440 -3.975 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.404 3.821 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.371 6.234 -4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.289 5.285 -3.801 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.725 5.174 -5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.765 3.742 -5.916 1.00 0.00 H new ATOM 0 HE ARG A 23 12.532 6.006 -7.187 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.323 3.859 -7.410 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.483 4.058 -9.158 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.741 6.256 -9.432 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.027 5.410 -10.299 1.00 0.00 H new ATOM 315 N LEU A 24 9.143 2.823 -3.617 1.00 0.00 N ATOM 316 CA LEU A 24 8.078 1.833 -3.737 1.00 0.00 C ATOM 317 C LEU A 24 6.745 2.408 -3.267 1.00 0.00 C ATOM 318 O LEU A 24 5.692 2.091 -3.820 1.00 0.00 O ATOM 319 CB LEU A 24 8.422 0.583 -2.927 1.00 0.00 C ATOM 320 CG LEU A 24 9.838 0.035 -3.106 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.187 -0.922 -1.977 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.977 -0.654 -4.455 1.00 0.00 C ATOM 0 H LEU A 24 9.874 2.576 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 24 7.985 1.561 -4.789 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.271 0.806 -1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.714 -0.203 -3.191 1.00 0.00 H new ATOM 0 HG LEU A 24 10.537 0.871 -3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.198 -1.302 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.129 -0.397 -1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.484 -1.755 -1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.991 -1.038 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.268 -1.480 -4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.771 0.061 -5.252 1.00 0.00 H new ATOM 334 N ILE A 25 6.800 3.255 -2.245 1.00 0.00 N ATOM 335 CA ILE A 25 5.598 3.876 -1.702 1.00 0.00 C ATOM 336 C ILE A 25 4.951 4.805 -2.724 1.00 0.00 C ATOM 337 O ILE A 25 3.726 4.911 -2.795 1.00 0.00 O ATOM 338 CB ILE A 25 5.905 4.674 -0.421 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.699 3.813 0.564 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.616 5.167 0.217 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.827 2.977 1.474 1.00 0.00 C ATOM 0 H ILE A 25 7.664 3.527 -1.776 1.00 0.00 H new ATOM 0 HA ILE A 25 4.907 3.068 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 25 6.510 5.541 -0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.363 3.154 0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.330 4.460 1.173 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.849 5.729 1.121 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.086 5.812 -0.484 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.987 4.314 0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.457 2.393 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.181 3.631 2.060 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.214 2.304 0.874 1.00 0.00 H new ATOM 353 N LYS A 26 5.782 5.476 -3.514 1.00 0.00 N ATOM 354 CA LYS A 26 5.292 6.395 -4.535 1.00 0.00 C ATOM 355 C LYS A 26 4.314 5.695 -5.474 1.00 0.00 C ATOM 356 O LYS A 26 3.247 6.225 -5.780 1.00 0.00 O ATOM 357 CB LYS A 26 6.462 6.970 -5.337 1.00 0.00 C ATOM 358 CG LYS A 26 6.091 8.187 -6.166 1.00 0.00 C ATOM 359 CD LYS A 26 7.325 8.956 -6.610 1.00 0.00 C ATOM 360 CE LYS A 26 6.950 10.212 -7.382 1.00 0.00 C ATOM 361 NZ LYS A 26 6.373 11.258 -6.493 1.00 0.00 N ATOM 0 H LYS A 26 6.798 5.401 -3.467 1.00 0.00 H new ATOM 0 HA LYS A 26 4.768 7.209 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.265 7.239 -4.650 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.854 6.197 -5.998 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.522 7.873 -7.041 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.443 8.842 -5.583 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.919 9.228 -5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.949 8.316 -7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.834 10.608 -7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.230 9.959 -8.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.256 12.142 -7.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.447 10.942 -6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.012 11.421 -5.689 1.00 0.00 H new ATOM 375 N GLN A 27 4.686 4.502 -5.925 1.00 0.00 N ATOM 376 CA GLN A 27 3.841 3.730 -6.828 1.00 0.00 C ATOM 377 C GLN A 27 2.457 3.513 -6.226 1.00 0.00 C ATOM 378 O GLN A 27 1.441 3.676 -6.903 1.00 0.00 O ATOM 379 CB GLN A 27 4.491 2.381 -7.141 1.00 0.00 C ATOM 380 CG GLN A 27 5.728 2.490 -8.018 1.00 0.00 C ATOM 381 CD GLN A 27 5.455 3.209 -9.324 1.00 0.00 C ATOM 382 OE1 GLN A 27 5.948 4.315 -9.552 1.00 0.00 O ATOM 383 NE2 GLN A 27 4.667 2.584 -10.191 1.00 0.00 N ATOM 0 H GLN A 27 5.566 4.049 -5.680 1.00 0.00 H new ATOM 0 HA GLN A 27 3.730 4.295 -7.753 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.761 1.892 -6.205 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.760 1.741 -7.636 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.510 3.019 -7.473 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.108 1.491 -8.230 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.280 1.669 -9.961 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.448 3.019 -11.087 1.00 0.00 H new ATOM 392 N LEU A 28 2.423 3.145 -4.950 1.00 0.00 N ATOM 393 CA LEU A 28 1.163 2.905 -4.255 1.00 0.00 C ATOM 394 C LEU A 28 0.401 4.209 -4.044 1.00 0.00 C ATOM 395 O LEU A 28 -0.737 4.357 -4.491 1.00 0.00 O ATOM 396 CB LEU A 28 1.421 2.228 -2.908 1.00 0.00 C ATOM 397 CG LEU A 28 1.479 0.700 -2.925 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.486 0.215 -3.956 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.827 0.164 -1.544 1.00 0.00 C ATOM 0 H LEU A 28 3.254 3.006 -4.375 1.00 0.00 H new ATOM 0 HA LEU A 28 0.555 2.246 -4.875 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.364 2.603 -2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.638 2.534 -2.214 1.00 0.00 H new ATOM 0 HG LEU A 28 0.495 0.322 -3.203 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.513 -0.875 -3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.193 0.568 -4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.474 0.603 -3.710 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.864 -0.925 -1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.799 0.551 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.068 0.481 -0.829 1.00 0.00 H new ATOM 411 N THR A 29 1.037 5.156 -3.361 1.00 0.00 N ATOM 412 CA THR A 29 0.420 6.449 -3.091 1.00 0.00 C ATOM 413 C THR A 29 -0.178 7.048 -4.358 1.00 0.00 C ATOM 414 O THR A 29 -1.074 7.890 -4.296 1.00 0.00 O ATOM 415 CB THR A 29 1.436 7.443 -2.497 1.00 0.00 C ATOM 416 OG1 THR A 29 2.658 7.398 -3.242 1.00 0.00 O ATOM 417 CG2 THR A 29 1.715 7.124 -1.036 1.00 0.00 C ATOM 0 H THR A 29 1.979 5.052 -2.985 1.00 0.00 H new ATOM 0 HA THR A 29 -0.374 6.275 -2.365 1.00 0.00 H new ATOM 0 HB THR A 29 1.010 8.444 -2.559 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.156 6.587 -3.006 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.435 7.839 -0.639 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.788 7.188 -0.466 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.122 6.116 -0.955 1.00 0.00 H new ATOM 425 N ASP A 30 0.322 6.608 -5.508 1.00 0.00 N ATOM 426 CA ASP A 30 -0.165 7.100 -6.792 1.00 0.00 C ATOM 427 C ASP A 30 -1.485 6.432 -7.164 1.00 0.00 C ATOM 428 O ASP A 30 -2.339 7.039 -7.810 1.00 0.00 O ATOM 429 CB ASP A 30 0.874 6.850 -7.885 1.00 0.00 C ATOM 430 CG ASP A 30 1.862 7.992 -8.017 1.00 0.00 C ATOM 431 OD1 ASP A 30 1.427 9.162 -7.965 1.00 0.00 O ATOM 432 OD2 ASP A 30 3.070 7.717 -8.174 1.00 0.00 O ATOM 0 H ASP A 30 1.064 5.912 -5.577 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.334 8.173 -6.702 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.415 5.930 -7.665 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.366 6.701 -8.838 1.00 0.00 H new ATOM 437 N MET A 31 -1.644 5.178 -6.754 1.00 0.00 N ATOM 438 CA MET A 31 -2.860 4.427 -7.045 1.00 0.00 C ATOM 439 C MET A 31 -4.034 4.955 -6.227 1.00 0.00 C ATOM 440 O MET A 31 -4.930 5.609 -6.760 1.00 0.00 O ATOM 441 CB MET A 31 -2.649 2.940 -6.754 1.00 0.00 C ATOM 442 CG MET A 31 -2.106 2.159 -7.940 1.00 0.00 C ATOM 443 SD MET A 31 -1.929 0.399 -7.591 1.00 0.00 S ATOM 444 CE MET A 31 -0.176 0.300 -7.236 1.00 0.00 C ATOM 0 H MET A 31 -0.946 4.660 -6.219 1.00 0.00 H new ATOM 0 HA MET A 31 -3.091 4.554 -8.103 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.960 2.837 -5.915 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.597 2.501 -6.444 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.772 2.291 -8.793 1.00 0.00 H new ATOM 0 HG3 MET A 31 -1.137 2.568 -8.226 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.351 -0.087 -8.108 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.203 1.293 -6.995 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.013 -0.366 -6.389 1.00 0.00 H new ATOM 454 N GLY A 32 -4.023 4.667 -4.929 1.00 0.00 N ATOM 455 CA GLY A 32 -5.092 5.121 -4.059 1.00 0.00 C ATOM 456 C GLY A 32 -4.955 4.590 -2.646 1.00 0.00 C ATOM 457 O GLY A 32 -5.941 4.185 -2.029 1.00 0.00 O ATOM 0 H GLY A 32 -3.293 4.127 -4.465 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.099 6.211 -4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.050 4.805 -4.471 1.00 0.00 H new ATOM 461 N PHE A 33 -3.730 4.589 -2.132 1.00 0.00 N ATOM 462 CA PHE A 33 -3.466 4.100 -0.784 1.00 0.00 C ATOM 463 C PHE A 33 -2.463 4.998 -0.066 1.00 0.00 C ATOM 464 O PHE A 33 -1.523 5.523 -0.664 1.00 0.00 O ATOM 465 CB PHE A 33 -2.940 2.665 -0.832 1.00 0.00 C ATOM 466 CG PHE A 33 -3.587 1.824 -1.896 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.886 1.368 -1.742 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.896 1.492 -3.050 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.483 0.594 -2.718 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.489 0.718 -4.031 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.784 0.270 -3.865 1.00 0.00 C ATOM 0 H PHE A 33 -2.904 4.922 -2.629 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.404 4.117 -0.229 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.864 2.687 -1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.100 2.195 0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.438 1.620 -0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.883 1.841 -3.185 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.495 0.242 -2.585 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.940 0.465 -4.926 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.250 -0.333 -4.630 1.00 0.00 H new ATOM 481 N PRO A 34 -2.665 5.180 1.247 1.00 0.00 N ATOM 482 CA PRO A 34 -1.789 6.014 2.075 1.00 0.00 C ATOM 483 C PRO A 34 -0.413 5.389 2.275 1.00 0.00 C ATOM 484 O PRO A 34 -0.203 4.215 1.968 1.00 0.00 O ATOM 485 CB PRO A 34 -2.536 6.098 3.409 1.00 0.00 C ATOM 486 CG PRO A 34 -3.378 4.869 3.450 1.00 0.00 C ATOM 487 CD PRO A 34 -3.765 4.585 2.025 1.00 0.00 C ATOM 0 HA PRO A 34 -1.597 6.984 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.843 6.131 4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.147 6.999 3.464 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.827 4.032 3.879 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.261 5.021 4.071 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.856 3.515 1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.725 5.035 1.772 1.00 0.00 H new ATOM 495 N ARG A 35 0.522 6.180 2.790 1.00 0.00 N ATOM 496 CA ARG A 35 1.879 5.704 3.030 1.00 0.00 C ATOM 497 C ARG A 35 1.942 4.853 4.295 1.00 0.00 C ATOM 498 O ARG A 35 2.771 3.951 4.406 1.00 0.00 O ATOM 499 CB ARG A 35 2.844 6.886 3.149 1.00 0.00 C ATOM 500 CG ARG A 35 2.494 7.846 4.274 1.00 0.00 C ATOM 501 CD ARG A 35 3.386 9.077 4.253 1.00 0.00 C ATOM 502 NE ARG A 35 3.475 9.711 5.566 1.00 0.00 N ATOM 503 CZ ARG A 35 4.194 10.802 5.808 1.00 0.00 C ATOM 504 NH1 ARG A 35 4.882 11.377 4.831 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.225 11.320 7.029 1.00 0.00 N ATOM 0 H ARG A 35 0.365 7.154 3.049 1.00 0.00 H new ATOM 0 HA ARG A 35 2.175 5.086 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.853 6.506 3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.854 7.433 2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.451 8.149 4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.596 7.338 5.233 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.384 8.796 3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.997 9.794 3.530 1.00 0.00 H new ATOM 0 HE ARG A 35 2.957 9.294 6.339 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.860 10.982 3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.433 12.214 5.020 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.697 10.881 7.783 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.777 12.157 7.214 1.00 0.00 H new ATOM 519 N GLU A 36 1.060 5.149 5.245 1.00 0.00 N ATOM 520 CA GLU A 36 1.017 4.411 6.502 1.00 0.00 C ATOM 521 C GLU A 36 1.169 2.913 6.259 1.00 0.00 C ATOM 522 O GLU A 36 2.150 2.289 6.664 1.00 0.00 O ATOM 523 CB GLU A 36 -0.296 4.689 7.237 1.00 0.00 C ATOM 524 CG GLU A 36 -0.188 5.784 8.285 1.00 0.00 C ATOM 525 CD GLU A 36 -0.315 7.174 7.692 1.00 0.00 C ATOM 526 OE1 GLU A 36 -1.392 7.488 7.145 1.00 0.00 O ATOM 527 OE2 GLU A 36 0.663 7.946 7.775 1.00 0.00 O ATOM 0 H GLU A 36 0.367 5.893 5.168 1.00 0.00 H new ATOM 0 HA GLU A 36 1.850 4.747 7.120 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.058 4.969 6.509 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.635 3.771 7.717 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.965 5.641 9.036 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.770 5.698 8.798 1.00 0.00 H new ATOM 534 N PRO A 37 0.175 2.319 5.582 1.00 0.00 N ATOM 535 CA PRO A 37 0.175 0.887 5.269 1.00 0.00 C ATOM 536 C PRO A 37 1.231 0.519 4.233 1.00 0.00 C ATOM 537 O PRO A 37 2.022 -0.401 4.439 1.00 0.00 O ATOM 538 CB PRO A 37 -1.229 0.646 4.709 1.00 0.00 C ATOM 539 CG PRO A 37 -1.656 1.970 4.174 1.00 0.00 C ATOM 540 CD PRO A 37 -1.025 3.001 5.068 1.00 0.00 C ATOM 0 HA PRO A 37 0.411 0.280 6.143 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.218 -0.112 3.926 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.910 0.294 5.484 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.330 2.097 3.142 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.742 2.061 4.179 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.768 3.906 4.518 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.695 3.297 5.875 1.00 0.00 H new ATOM 548 N ALA A 38 1.240 1.245 3.120 1.00 0.00 N ATOM 549 CA ALA A 38 2.201 0.997 2.053 1.00 0.00 C ATOM 550 C ALA A 38 3.602 0.783 2.616 1.00 0.00 C ATOM 551 O ALA A 38 4.413 0.066 2.030 1.00 0.00 O ATOM 552 CB ALA A 38 2.199 2.151 1.061 1.00 0.00 C ATOM 0 H ALA A 38 0.592 2.010 2.934 1.00 0.00 H new ATOM 0 HA ALA A 38 1.903 0.086 1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.922 1.952 0.270 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.205 2.256 0.627 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.469 3.073 1.575 1.00 0.00 H new ATOM 558 N GLU A 39 3.880 1.409 3.755 1.00 0.00 N ATOM 559 CA GLU A 39 5.184 1.287 4.395 1.00 0.00 C ATOM 560 C GLU A 39 5.262 0.015 5.235 1.00 0.00 C ATOM 561 O GLU A 39 6.116 -0.840 5.006 1.00 0.00 O ATOM 562 CB GLU A 39 5.463 2.509 5.273 1.00 0.00 C ATOM 563 CG GLU A 39 6.895 2.584 5.776 1.00 0.00 C ATOM 564 CD GLU A 39 7.812 3.320 4.819 1.00 0.00 C ATOM 565 OE1 GLU A 39 7.408 3.532 3.656 1.00 0.00 O ATOM 566 OE2 GLU A 39 8.932 3.685 5.232 1.00 0.00 O ATOM 0 H GLU A 39 3.220 2.006 4.253 1.00 0.00 H new ATOM 0 HA GLU A 39 5.940 1.231 3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.239 3.412 4.706 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.787 2.493 6.128 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.910 3.084 6.744 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.274 1.574 5.933 1.00 0.00 H new ATOM 573 N GLU A 40 4.363 -0.100 6.207 1.00 0.00 N ATOM 574 CA GLU A 40 4.330 -1.266 7.082 1.00 0.00 C ATOM 575 C GLU A 40 4.344 -2.557 6.268 1.00 0.00 C ATOM 576 O GLU A 40 5.010 -3.526 6.633 1.00 0.00 O ATOM 577 CB GLU A 40 3.089 -1.227 7.976 1.00 0.00 C ATOM 578 CG GLU A 40 1.864 -1.867 7.344 1.00 0.00 C ATOM 579 CD GLU A 40 0.579 -1.498 8.060 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.516 -0.391 8.635 1.00 0.00 O ATOM 581 OE2 GLU A 40 -0.364 -2.316 8.044 1.00 0.00 O ATOM 0 H GLU A 40 3.648 0.599 6.408 1.00 0.00 H new ATOM 0 HA GLU A 40 5.221 -1.242 7.710 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.311 -1.735 8.914 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.861 -0.190 8.222 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.795 -1.560 6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.981 -2.951 7.350 1.00 0.00 H new ATOM 588 N ALA A 41 3.604 -2.562 5.165 1.00 0.00 N ATOM 589 CA ALA A 41 3.531 -3.732 4.299 1.00 0.00 C ATOM 590 C ALA A 41 4.862 -3.978 3.595 1.00 0.00 C ATOM 591 O ALA A 41 5.559 -4.950 3.886 1.00 0.00 O ATOM 592 CB ALA A 41 2.415 -3.565 3.278 1.00 0.00 C ATOM 0 H ALA A 41 3.046 -1.768 4.850 1.00 0.00 H new ATOM 0 HA ALA A 41 3.312 -4.600 4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.372 -4.446 2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.463 -3.446 3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.609 -2.683 2.668 1.00 0.00 H new ATOM 598 N LEU A 42 5.208 -3.091 2.668 1.00 0.00 N ATOM 599 CA LEU A 42 6.455 -3.212 1.922 1.00 0.00 C ATOM 600 C LEU A 42 7.560 -3.792 2.799 1.00 0.00 C ATOM 601 O LEU A 42 8.274 -4.709 2.393 1.00 0.00 O ATOM 602 CB LEU A 42 6.883 -1.847 1.380 1.00 0.00 C ATOM 603 CG LEU A 42 6.267 -1.434 0.043 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.482 0.051 -0.208 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.854 -2.259 -1.093 1.00 0.00 C ATOM 0 H LEU A 42 4.642 -2.281 2.415 1.00 0.00 H new ATOM 0 HA LEU A 42 6.285 -3.891 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.633 -1.089 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.968 -1.844 1.274 1.00 0.00 H new ATOM 0 HG LEU A 42 5.194 -1.623 0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.037 0.327 -1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.013 0.627 0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.550 0.265 -0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.404 -1.951 -2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.932 -2.103 -1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.648 -3.315 -0.920 1.00 0.00 H new ATOM 617 N LYS A 43 7.695 -3.252 4.006 1.00 0.00 N ATOM 618 CA LYS A 43 8.711 -3.717 4.944 1.00 0.00 C ATOM 619 C LYS A 43 8.629 -5.229 5.129 1.00 0.00 C ATOM 620 O LYS A 43 9.645 -5.923 5.102 1.00 0.00 O ATOM 621 CB LYS A 43 8.545 -3.018 6.295 1.00 0.00 C ATOM 622 CG LYS A 43 9.026 -1.577 6.296 1.00 0.00 C ATOM 623 CD LYS A 43 10.543 -1.495 6.259 1.00 0.00 C ATOM 624 CE LYS A 43 11.141 -1.601 7.654 1.00 0.00 C ATOM 625 NZ LYS A 43 11.045 -0.314 8.398 1.00 0.00 N ATOM 0 H LYS A 43 7.113 -2.492 4.358 1.00 0.00 H new ATOM 0 HA LYS A 43 9.690 -3.471 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.493 -3.042 6.580 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.094 -3.576 7.054 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.611 -1.054 5.434 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.655 -1.069 7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.936 -2.295 5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.847 -0.553 5.802 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.625 -2.382 8.212 1.00 0.00 H new ATOM 0 HE3 LYS A 43 12.186 -1.900 7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.463 -0.428 9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 11.559 0.426 7.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.046 -0.041 8.492 1.00 0.00 H new ATOM 639 N SER A 44 7.413 -5.733 5.316 1.00 0.00 N ATOM 640 CA SER A 44 7.199 -7.162 5.508 1.00 0.00 C ATOM 641 C SER A 44 7.077 -7.878 4.166 1.00 0.00 C ATOM 642 O SER A 44 7.148 -9.104 4.096 1.00 0.00 O ATOM 643 CB SER A 44 5.940 -7.404 6.343 1.00 0.00 C ATOM 644 OG SER A 44 6.159 -7.070 7.703 1.00 0.00 O ATOM 0 H SER A 44 6.561 -5.172 5.339 1.00 0.00 H new ATOM 0 HA SER A 44 8.062 -7.565 6.039 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.117 -6.809 5.947 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.643 -8.450 6.265 1.00 0.00 H new ATOM 0 HG SER A 44 5.340 -7.232 8.216 1.00 0.00 H new ATOM 650 N ASN A 45 6.893 -7.102 3.103 1.00 0.00 N ATOM 651 CA ASN A 45 6.760 -7.661 1.762 1.00 0.00 C ATOM 652 C ASN A 45 8.100 -7.647 1.032 1.00 0.00 C ATOM 653 O ASN A 45 8.155 -7.451 -0.181 1.00 0.00 O ATOM 654 CB ASN A 45 5.721 -6.875 0.960 1.00 0.00 C ATOM 655 CG ASN A 45 4.301 -7.306 1.274 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.770 -8.229 0.656 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.680 -6.638 2.239 1.00 0.00 N ATOM 0 H ASN A 45 6.833 -6.085 3.144 1.00 0.00 H new ATOM 0 HA ASN A 45 6.429 -8.695 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.830 -5.812 1.173 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.911 -7.008 -0.105 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.724 -6.883 2.495 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.159 -5.880 2.724 1.00 0.00 H new ATOM 664 N ASN A 46 9.178 -7.856 1.781 1.00 0.00 N ATOM 665 CA ASN A 46 10.518 -7.867 1.205 1.00 0.00 C ATOM 666 C ASN A 46 10.665 -6.776 0.149 1.00 0.00 C ATOM 667 O ASN A 46 11.353 -6.960 -0.855 1.00 0.00 O ATOM 668 CB ASN A 46 10.818 -9.235 0.587 1.00 0.00 C ATOM 669 CG ASN A 46 11.425 -10.200 1.587 1.00 0.00 C ATOM 670 OD1 ASN A 46 12.018 -9.787 2.584 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.280 -11.493 1.324 1.00 0.00 N ATOM 0 H ASN A 46 9.150 -8.020 2.787 1.00 0.00 H new ATOM 0 HA ASN A 46 11.233 -7.672 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.897 -9.661 0.188 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.501 -9.109 -0.253 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.668 -12.189 1.960 1.00 0.00 H new ATOM 0 HD22 ASN A 46 10.781 -11.790 0.486 1.00 0.00 H new ATOM 678 N MET A 47 10.015 -5.641 0.384 1.00 0.00 N ATOM 679 CA MET A 47 10.076 -4.520 -0.547 1.00 0.00 C ATOM 680 C MET A 47 9.514 -4.913 -1.909 1.00 0.00 C ATOM 681 O MET A 47 10.124 -4.644 -2.943 1.00 0.00 O ATOM 682 CB MET A 47 11.518 -4.032 -0.698 1.00 0.00 C ATOM 683 CG MET A 47 12.265 -3.926 0.622 1.00 0.00 C ATOM 684 SD MET A 47 12.092 -2.304 1.390 1.00 0.00 S ATOM 685 CE MET A 47 10.679 -2.583 2.454 1.00 0.00 C ATOM 0 H MET A 47 9.441 -5.473 1.210 1.00 0.00 H new ATOM 0 HA MET A 47 9.467 -3.711 -0.143 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.056 -4.713 -1.357 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.514 -3.056 -1.183 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.895 -4.689 1.307 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.322 -4.133 0.455 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.698 -1.870 3.279 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.761 -2.451 1.882 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.717 -3.598 2.850 1.00 0.00 H new ATOM 695 N ASN A 48 8.348 -5.552 -1.902 1.00 0.00 N ATOM 696 CA ASN A 48 7.705 -5.982 -3.138 1.00 0.00 C ATOM 697 C ASN A 48 6.421 -5.196 -3.386 1.00 0.00 C ATOM 698 O ASN A 48 5.775 -4.730 -2.447 1.00 0.00 O ATOM 699 CB ASN A 48 7.397 -7.480 -3.082 1.00 0.00 C ATOM 700 CG ASN A 48 7.434 -8.130 -4.451 1.00 0.00 C ATOM 701 OD1 ASN A 48 6.698 -7.738 -5.357 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.295 -9.129 -4.608 1.00 0.00 N ATOM 0 H ASN A 48 7.830 -5.783 -1.054 1.00 0.00 H new ATOM 0 HA ASN A 48 8.392 -5.789 -3.962 1.00 0.00 H new ATOM 0 HB2 ASN A 48 8.118 -7.972 -2.430 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.413 -7.629 -2.639 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.366 -9.605 -5.507 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.886 -9.420 -3.829 1.00 0.00 H new ATOM 709 N LEU A 49 6.058 -5.053 -4.655 1.00 0.00 N ATOM 710 CA LEU A 49 4.850 -4.324 -5.028 1.00 0.00 C ATOM 711 C LEU A 49 3.655 -5.266 -5.131 1.00 0.00 C ATOM 712 O LEU A 49 2.580 -4.981 -4.604 1.00 0.00 O ATOM 713 CB LEU A 49 5.059 -3.600 -6.359 1.00 0.00 C ATOM 714 CG LEU A 49 4.259 -2.311 -6.554 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.804 -1.204 -5.665 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.282 -1.885 -8.015 1.00 0.00 C ATOM 0 H LEU A 49 6.582 -5.432 -5.444 1.00 0.00 H new ATOM 0 HA LEU A 49 4.644 -3.589 -4.250 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.119 -3.365 -6.460 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.806 -4.287 -7.167 1.00 0.00 H new ATOM 0 HG LEU A 49 3.225 -2.501 -6.268 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.222 -0.295 -5.818 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.734 -1.508 -4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.847 -1.014 -5.919 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.708 -0.966 -8.135 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.312 -1.713 -8.328 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.843 -2.670 -8.630 1.00 0.00 H new ATOM 728 N ASP A 50 3.851 -6.391 -5.811 1.00 0.00 N ATOM 729 CA ASP A 50 2.791 -7.377 -5.980 1.00 0.00 C ATOM 730 C ASP A 50 2.377 -7.966 -4.635 1.00 0.00 C ATOM 731 O ASP A 50 1.199 -8.234 -4.401 1.00 0.00 O ATOM 732 CB ASP A 50 3.248 -8.493 -6.920 1.00 0.00 C ATOM 733 CG ASP A 50 2.085 -9.266 -7.511 1.00 0.00 C ATOM 734 OD1 ASP A 50 1.200 -8.631 -8.122 1.00 0.00 O ATOM 735 OD2 ASP A 50 2.061 -10.505 -7.363 1.00 0.00 O ATOM 0 H ASP A 50 4.735 -6.642 -6.254 1.00 0.00 H new ATOM 0 HA ASP A 50 1.928 -6.875 -6.418 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.842 -8.064 -7.727 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.897 -9.179 -6.376 1.00 0.00 H new ATOM 740 N GLN A 51 3.353 -8.164 -3.755 1.00 0.00 N ATOM 741 CA GLN A 51 3.090 -8.723 -2.435 1.00 0.00 C ATOM 742 C GLN A 51 2.528 -7.660 -1.496 1.00 0.00 C ATOM 743 O GLN A 51 1.632 -7.934 -0.698 1.00 0.00 O ATOM 744 CB GLN A 51 4.370 -9.316 -1.844 1.00 0.00 C ATOM 745 CG GLN A 51 5.132 -10.205 -2.814 1.00 0.00 C ATOM 746 CD GLN A 51 6.128 -11.111 -2.116 1.00 0.00 C ATOM 747 OE1 GLN A 51 6.820 -10.693 -1.187 1.00 0.00 O ATOM 748 NE2 GLN A 51 6.204 -12.360 -2.560 1.00 0.00 N ATOM 0 H GLN A 51 4.333 -7.945 -3.933 1.00 0.00 H new ATOM 0 HA GLN A 51 2.349 -9.514 -2.545 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.021 -8.504 -1.520 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.116 -9.895 -0.956 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.424 -10.814 -3.376 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.658 -9.581 -3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.611 -12.664 -3.333 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.855 -13.016 -2.128 1.00 0.00 H new ATOM 757 N ALA A 52 3.061 -6.446 -1.598 1.00 0.00 N ATOM 758 CA ALA A 52 2.611 -5.342 -0.760 1.00 0.00 C ATOM 759 C ALA A 52 1.191 -4.921 -1.122 1.00 0.00 C ATOM 760 O ALA A 52 0.315 -4.854 -0.260 1.00 0.00 O ATOM 761 CB ALA A 52 3.563 -4.162 -0.887 1.00 0.00 C ATOM 0 H ALA A 52 3.805 -6.203 -2.253 1.00 0.00 H new ATOM 0 HA ALA A 52 2.607 -5.682 0.276 1.00 0.00 H new ATOM 0 HB1 ALA A 52 3.215 -3.344 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.561 -4.464 -0.571 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.595 -3.831 -1.925 1.00 0.00 H new ATOM 767 N MET A 53 0.971 -4.636 -2.401 1.00 0.00 N ATOM 768 CA MET A 53 -0.344 -4.221 -2.876 1.00 0.00 C ATOM 769 C MET A 53 -1.431 -5.151 -2.347 1.00 0.00 C ATOM 770 O MET A 53 -2.351 -4.714 -1.656 1.00 0.00 O ATOM 771 CB MET A 53 -0.374 -4.201 -4.406 1.00 0.00 C ATOM 772 CG MET A 53 0.243 -2.949 -5.009 1.00 0.00 C ATOM 773 SD MET A 53 0.766 -3.188 -6.718 1.00 0.00 S ATOM 774 CE MET A 53 -0.796 -3.581 -7.499 1.00 0.00 C ATOM 0 H MET A 53 1.686 -4.685 -3.127 1.00 0.00 H new ATOM 0 HA MET A 53 -0.537 -3.215 -2.503 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.156 -5.075 -4.783 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.407 -4.285 -4.742 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.480 -2.135 -4.965 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.101 -2.646 -4.409 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.656 -3.651 -8.578 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.164 -4.534 -7.118 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.521 -2.798 -7.277 1.00 0.00 H new ATOM 784 N SER A 54 -1.319 -6.434 -2.676 1.00 0.00 N ATOM 785 CA SER A 54 -2.295 -7.424 -2.237 1.00 0.00 C ATOM 786 C SER A 54 -2.614 -7.252 -0.755 1.00 0.00 C ATOM 787 O SER A 54 -3.777 -7.260 -0.354 1.00 0.00 O ATOM 788 CB SER A 54 -1.772 -8.838 -2.498 1.00 0.00 C ATOM 789 OG SER A 54 -2.837 -9.767 -2.591 1.00 0.00 O ATOM 0 H SER A 54 -0.562 -6.812 -3.245 1.00 0.00 H new ATOM 0 HA SER A 54 -3.211 -7.273 -2.808 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.193 -8.850 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.097 -9.133 -1.695 1.00 0.00 H new ATOM 0 HG SER A 54 -2.476 -10.662 -2.760 1.00 0.00 H new ATOM 795 N ALA A 55 -1.571 -7.098 0.054 1.00 0.00 N ATOM 796 CA ALA A 55 -1.739 -6.922 1.491 1.00 0.00 C ATOM 797 C ALA A 55 -2.740 -5.813 1.796 1.00 0.00 C ATOM 798 O ALA A 55 -3.455 -5.867 2.797 1.00 0.00 O ATOM 799 CB ALA A 55 -0.399 -6.620 2.146 1.00 0.00 C ATOM 0 H ALA A 55 -0.601 -7.092 -0.261 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.131 -7.852 1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.539 -6.491 3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.288 -7.447 1.967 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.015 -5.705 1.722 1.00 0.00 H new ATOM 805 N LEU A 56 -2.786 -4.809 0.927 1.00 0.00 N ATOM 806 CA LEU A 56 -3.701 -3.687 1.104 1.00 0.00 C ATOM 807 C LEU A 56 -5.055 -3.982 0.467 1.00 0.00 C ATOM 808 O LEU A 56 -6.098 -3.840 1.107 1.00 0.00 O ATOM 809 CB LEU A 56 -3.104 -2.417 0.494 1.00 0.00 C ATOM 810 CG LEU A 56 -1.618 -2.176 0.764 1.00 0.00 C ATOM 811 CD1 LEU A 56 -1.068 -1.120 -0.181 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.400 -1.765 2.213 1.00 0.00 C ATOM 0 H LEU A 56 -2.201 -4.749 0.094 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.849 -3.536 2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.256 -2.450 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.664 -1.560 0.868 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.080 -3.107 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.010 -0.962 0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.190 -1.455 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.609 -0.185 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.337 -1.598 2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.950 -0.847 2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.756 -2.556 2.873 1.00 0.00 H new ATOM 824 N LEU A 57 -5.032 -4.395 -0.795 1.00 0.00 N ATOM 825 CA LEU A 57 -6.259 -4.714 -1.518 1.00 0.00 C ATOM 826 C LEU A 57 -7.090 -5.740 -0.755 1.00 0.00 C ATOM 827 O LEU A 57 -8.249 -5.491 -0.424 1.00 0.00 O ATOM 828 CB LEU A 57 -5.928 -5.245 -2.914 1.00 0.00 C ATOM 829 CG LEU A 57 -5.612 -4.191 -3.976 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.759 -4.788 -5.084 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.897 -3.606 -4.545 1.00 0.00 C ATOM 0 H LEU A 57 -4.178 -4.517 -1.339 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.844 -3.799 -1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.074 -5.917 -2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.771 -5.842 -3.263 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.047 -3.386 -3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.544 -4.023 -5.830 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.824 -5.158 -4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.297 -5.612 -5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.653 -2.858 -5.299 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.488 -4.401 -5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.471 -3.140 -3.744 1.00 0.00 H new ATOM 843 N GLU A 58 -6.489 -6.893 -0.478 1.00 0.00 N ATOM 844 CA GLU A 58 -7.175 -7.956 0.247 1.00 0.00 C ATOM 845 C GLU A 58 -8.069 -7.379 1.341 1.00 0.00 C ATOM 846 O GLU A 58 -9.262 -7.676 1.405 1.00 0.00 O ATOM 847 CB GLU A 58 -6.159 -8.922 0.860 1.00 0.00 C ATOM 848 CG GLU A 58 -5.630 -9.953 -0.123 1.00 0.00 C ATOM 849 CD GLU A 58 -6.711 -10.890 -0.624 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.716 -11.074 0.094 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.553 -11.439 -1.734 1.00 0.00 O ATOM 0 H GLU A 58 -5.530 -7.115 -0.744 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.801 -8.499 -0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.322 -8.350 1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.622 -9.438 1.701 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.176 -9.441 -0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.843 -10.535 0.356 1.00 0.00 H new