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 157:sc= -4! (180deg=-4.25!) USER MOD Set 1.2: A 47 MET CE :methyl 160:sc= -0.723 (180deg=-0.664) 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= -0.0365 K(o=-0.037,f=-1.6) USER MOD Single : A 29 THR OG1 : rot 170:sc= -0.306 USER MOD Single : A 31 MET CE :methyl 170:sc= -0.582 (180deg=-0.585) 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 :FLIP amide:sc= -3.3! C(o=-4.7!,f=-3.3!) USER MOD Single : A 46 ASN : amide:sc= -0.0263 X(o=-0.026,f=0) USER MOD Single : A 48 ASN : amide:sc= -0.855 K(o=-0.86,f=-3.4) USER MOD Single : A 51 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.41) USER MOD Single : A 53 MET CE :methyl 170:sc= 0 (180deg=-0.159) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.657 3.071 3.264 1.00 0.00 N ATOM 211 CA ALA A 18 15.548 3.773 3.899 1.00 0.00 C ATOM 212 C ALA A 18 14.891 4.751 2.930 1.00 0.00 C ATOM 213 O ALA A 18 13.670 4.758 2.774 1.00 0.00 O ATOM 214 CB ALA A 18 16.030 4.503 5.144 1.00 0.00 C ATOM 0 HA ALA A 18 14.801 3.035 4.191 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.192 5.023 5.608 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.446 3.784 5.849 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.797 5.226 4.868 1.00 0.00 H new ATOM 220 N TRP A 19 15.708 5.574 2.284 1.00 0.00 N ATOM 221 CA TRP A 19 15.205 6.557 1.331 1.00 0.00 C ATOM 222 C TRP A 19 14.533 5.873 0.146 1.00 0.00 C ATOM 223 O TRP A 19 13.561 6.385 -0.409 1.00 0.00 O ATOM 224 CB TRP A 19 16.345 7.451 0.840 1.00 0.00 C ATOM 225 CG TRP A 19 17.149 6.836 -0.265 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.404 6.306 -0.168 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.754 6.688 -1.633 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.813 5.838 -1.393 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.819 6.060 -2.309 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.605 7.024 -2.353 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.766 5.763 -3.668 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.553 6.729 -3.702 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.628 6.103 -4.348 1.00 0.00 C ATOM 0 H TRP A 19 16.721 5.581 2.402 1.00 0.00 H new ATOM 0 HA TRP A 19 14.463 7.172 1.840 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.931 8.398 0.494 1.00 0.00 H new ATOM 0 HB3 TRP A 19 17.005 7.678 1.677 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.989 6.261 0.739 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.711 5.397 -1.589 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.772 7.506 -1.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.593 5.281 -4.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.669 6.985 -4.268 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.557 5.885 -5.403 1.00 0.00 H new ATOM 244 N ILE A 20 15.058 4.713 -0.237 1.00 0.00 N ATOM 245 CA ILE A 20 14.506 3.958 -1.356 1.00 0.00 C ATOM 246 C ILE A 20 13.099 3.461 -1.043 1.00 0.00 C ATOM 247 O ILE A 20 12.195 3.564 -1.871 1.00 0.00 O ATOM 248 CB ILE A 20 15.397 2.754 -1.716 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.749 3.233 -2.248 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.701 1.869 -2.739 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.712 2.107 -2.550 1.00 0.00 C ATOM 0 H ILE A 20 15.864 4.276 0.211 1.00 0.00 H new ATOM 0 HA ILE A 20 14.467 4.638 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 20 15.571 2.166 -0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.588 3.816 -3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.202 3.902 -1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.342 1.022 -2.984 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.761 1.504 -2.325 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.500 2.445 -3.642 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.649 2.520 -2.923 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.903 1.538 -1.640 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.279 1.450 -3.305 1.00 0.00 H new ATOM 263 N MET A 21 12.922 2.922 0.159 1.00 0.00 N ATOM 264 CA MET A 21 11.623 2.411 0.583 1.00 0.00 C ATOM 265 C MET A 21 10.497 3.315 0.092 1.00 0.00 C ATOM 266 O MET A 21 9.447 2.837 -0.337 1.00 0.00 O ATOM 267 CB MET A 21 11.571 2.292 2.107 1.00 0.00 C ATOM 268 CG MET A 21 10.162 2.361 2.674 1.00 0.00 C ATOM 269 SD MET A 21 9.980 1.416 4.199 1.00 0.00 S ATOM 270 CE MET A 21 8.840 0.139 3.672 1.00 0.00 C ATOM 0 H MET A 21 13.661 2.828 0.856 1.00 0.00 H new ATOM 0 HA MET A 21 11.488 1.422 0.144 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.028 1.349 2.405 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.170 3.090 2.546 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.901 3.402 2.863 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.457 1.986 1.932 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.937 -0.728 4.326 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.820 0.519 3.722 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.069 -0.153 2.647 1.00 0.00 H new ATOM 280 N SER A 22 10.722 4.623 0.159 1.00 0.00 N ATOM 281 CA SER A 22 9.724 5.594 -0.275 1.00 0.00 C ATOM 282 C SER A 22 9.361 5.381 -1.741 1.00 0.00 C ATOM 283 O SER A 22 8.184 5.337 -2.100 1.00 0.00 O ATOM 284 CB SER A 22 10.244 7.018 -0.068 1.00 0.00 C ATOM 285 OG SER A 22 9.247 7.975 -0.381 1.00 0.00 O ATOM 0 H SER A 22 11.587 5.035 0.510 1.00 0.00 H new ATOM 0 HA SER A 22 8.827 5.451 0.328 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.563 7.145 0.967 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.121 7.183 -0.694 1.00 0.00 H new ATOM 0 HG SER A 22 9.603 8.877 -0.239 1.00 0.00 H new ATOM 291 N ARG A 23 10.380 5.250 -2.584 1.00 0.00 N ATOM 292 CA ARG A 23 10.169 5.042 -4.012 1.00 0.00 C ATOM 293 C ARG A 23 9.002 4.090 -4.256 1.00 0.00 C ATOM 294 O ARG A 23 8.051 4.424 -4.964 1.00 0.00 O ATOM 295 CB ARG A 23 11.438 4.489 -4.662 1.00 0.00 C ATOM 296 CG ARG A 23 12.566 5.504 -4.757 1.00 0.00 C ATOM 297 CD ARG A 23 13.486 5.204 -5.930 1.00 0.00 C ATOM 298 NE ARG A 23 12.999 5.796 -7.173 1.00 0.00 N ATOM 299 CZ ARG A 23 13.617 5.665 -8.342 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.740 4.966 -8.426 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.111 6.233 -9.429 1.00 0.00 N ATOM 0 H ARG A 23 11.360 5.284 -2.303 1.00 0.00 H new ATOM 0 HA ARG A 23 9.930 6.005 -4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.783 3.627 -4.090 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.197 4.131 -5.663 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.148 6.505 -4.867 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.141 5.499 -3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.484 5.584 -5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.576 4.125 -6.053 1.00 0.00 H new ATOM 0 HE ARG A 23 12.137 6.340 -7.142 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.131 4.527 -7.592 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.213 4.867 -9.324 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.247 6.771 -9.368 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.586 6.132 -10.326 1.00 0.00 H new ATOM 315 N LEU A 24 9.082 2.902 -3.667 1.00 0.00 N ATOM 316 CA LEU A 24 8.033 1.899 -3.821 1.00 0.00 C ATOM 317 C LEU A 24 6.678 2.462 -3.406 1.00 0.00 C ATOM 318 O LEU A 24 5.649 2.123 -3.991 1.00 0.00 O ATOM 319 CB LEU A 24 8.360 0.659 -2.989 1.00 0.00 C ATOM 320 CG LEU A 24 9.766 0.084 -3.165 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.176 -0.710 -1.934 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.835 -0.787 -4.411 1.00 0.00 C ATOM 0 H LEU A 24 9.862 2.609 -3.078 1.00 0.00 H new ATOM 0 HA LEU A 24 7.983 1.619 -4.873 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.219 0.905 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.638 -0.119 -3.234 1.00 0.00 H new ATOM 0 HG LEU A 24 10.463 0.913 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.179 -1.112 -2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.168 -0.058 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.475 -1.531 -1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.843 -1.187 -4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.126 -1.610 -4.320 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.586 -0.189 -5.287 1.00 0.00 H new ATOM 334 N ILE A 25 6.685 3.323 -2.394 1.00 0.00 N ATOM 335 CA ILE A 25 5.456 3.934 -1.903 1.00 0.00 C ATOM 336 C ILE A 25 4.829 4.835 -2.962 1.00 0.00 C ATOM 337 O ILE A 25 3.618 4.807 -3.179 1.00 0.00 O ATOM 338 CB ILE A 25 5.709 4.760 -0.627 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.464 3.922 0.407 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.393 5.261 -0.052 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.558 3.105 1.301 1.00 0.00 C ATOM 0 H ILE A 25 7.528 3.613 -1.898 1.00 0.00 H new ATOM 0 HA ILE A 25 4.770 3.120 -1.669 1.00 0.00 H new ATOM 0 HB ILE A 25 6.322 5.623 -0.885 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.150 3.252 -0.111 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.071 4.583 1.025 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.588 5.843 0.849 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.890 5.889 -0.788 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.757 4.411 0.195 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.161 2.537 2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.889 3.770 1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.969 2.418 0.693 1.00 0.00 H new ATOM 353 N LYS A 26 5.663 5.633 -3.621 1.00 0.00 N ATOM 354 CA LYS A 26 5.192 6.541 -4.660 1.00 0.00 C ATOM 355 C LYS A 26 4.325 5.803 -5.675 1.00 0.00 C ATOM 356 O LYS A 26 3.468 6.402 -6.324 1.00 0.00 O ATOM 357 CB LYS A 26 6.379 7.197 -5.368 1.00 0.00 C ATOM 358 CG LYS A 26 5.974 8.232 -6.404 1.00 0.00 C ATOM 359 CD LYS A 26 5.553 9.538 -5.751 1.00 0.00 C ATOM 360 CE LYS A 26 4.933 10.491 -6.761 1.00 0.00 C ATOM 361 NZ LYS A 26 3.465 10.278 -6.896 1.00 0.00 N ATOM 0 H LYS A 26 6.669 5.669 -3.454 1.00 0.00 H new ATOM 0 HA LYS A 26 4.587 7.314 -4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.018 7.671 -4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.975 6.424 -5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.808 8.415 -7.082 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.153 7.844 -7.006 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.837 9.334 -4.955 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.419 10.010 -5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.124 11.519 -6.455 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.411 10.353 -7.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.080 10.947 -7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.283 9.304 -7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.006 10.434 -5.976 1.00 0.00 H new ATOM 375 N GLN A 27 4.554 4.500 -5.806 1.00 0.00 N ATOM 376 CA GLN A 27 3.793 3.682 -6.742 1.00 0.00 C ATOM 377 C GLN A 27 2.386 3.417 -6.215 1.00 0.00 C ATOM 378 O GLN A 27 1.420 3.392 -6.979 1.00 0.00 O ATOM 379 CB GLN A 27 4.513 2.356 -6.996 1.00 0.00 C ATOM 380 CG GLN A 27 5.740 2.491 -7.883 1.00 0.00 C ATOM 381 CD GLN A 27 5.385 2.726 -9.338 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.211 2.747 -9.707 1.00 0.00 O ATOM 383 NE2 GLN A 27 6.401 2.904 -10.174 1.00 0.00 N ATOM 0 H GLN A 27 5.260 3.989 -5.276 1.00 0.00 H new ATOM 0 HA GLN A 27 3.712 4.230 -7.681 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.811 1.925 -6.040 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.816 1.656 -7.458 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.354 3.318 -7.525 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.344 1.587 -7.802 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.359 2.879 -9.825 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.223 3.066 -11.165 1.00 0.00 H new ATOM 392 N LEU A 28 2.278 3.220 -4.906 1.00 0.00 N ATOM 393 CA LEU A 28 0.989 2.957 -4.275 1.00 0.00 C ATOM 394 C LEU A 28 0.217 4.254 -4.053 1.00 0.00 C ATOM 395 O LEU A 28 -0.978 4.335 -4.340 1.00 0.00 O ATOM 396 CB LEU A 28 1.189 2.235 -2.942 1.00 0.00 C ATOM 397 CG LEU A 28 1.304 0.712 -3.015 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.456 0.306 -3.921 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.486 0.123 -1.623 1.00 0.00 C ATOM 0 H LEU A 28 3.068 3.237 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 28 0.409 2.320 -4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.092 2.625 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.354 2.485 -2.287 1.00 0.00 H new ATOM 0 HG LEU A 28 0.380 0.318 -3.437 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.522 -0.781 -3.960 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.285 0.696 -4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.388 0.712 -3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.566 -0.962 -1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.394 0.525 -1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.628 0.383 -1.003 1.00 0.00 H new ATOM 411 N THR A 29 0.908 5.268 -3.543 1.00 0.00 N ATOM 412 CA THR A 29 0.288 6.561 -3.283 1.00 0.00 C ATOM 413 C THR A 29 -0.452 7.073 -4.514 1.00 0.00 C ATOM 414 O THR A 29 -1.433 7.808 -4.399 1.00 0.00 O ATOM 415 CB THR A 29 1.332 7.609 -2.854 1.00 0.00 C ATOM 416 OG1 THR A 29 2.272 7.826 -3.912 1.00 0.00 O ATOM 417 CG2 THR A 29 2.067 7.159 -1.600 1.00 0.00 C ATOM 0 H THR A 29 1.898 5.219 -3.302 1.00 0.00 H new ATOM 0 HA THR A 29 -0.423 6.413 -2.470 1.00 0.00 H new ATOM 0 HB THR A 29 0.810 8.541 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.832 8.602 -3.698 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.799 7.915 -1.316 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.352 7.023 -0.788 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.577 6.216 -1.796 1.00 0.00 H new ATOM 425 N ASP A 30 0.022 6.679 -5.690 1.00 0.00 N ATOM 426 CA ASP A 30 -0.596 7.097 -6.943 1.00 0.00 C ATOM 427 C ASP A 30 -1.898 6.339 -7.186 1.00 0.00 C ATOM 428 O ASP A 30 -2.866 6.898 -7.700 1.00 0.00 O ATOM 429 CB ASP A 30 0.365 6.872 -8.111 1.00 0.00 C ATOM 430 CG ASP A 30 -0.264 7.202 -9.450 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.738 8.345 -9.617 1.00 0.00 O ATOM 432 OD2 ASP A 30 -0.281 6.318 -10.332 1.00 0.00 O ATOM 0 H ASP A 30 0.833 6.070 -5.802 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.823 8.160 -6.870 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.254 7.486 -7.969 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.693 5.832 -8.113 1.00 0.00 H new ATOM 437 N MET A 31 -1.912 5.063 -6.813 1.00 0.00 N ATOM 438 CA MET A 31 -3.094 4.229 -6.990 1.00 0.00 C ATOM 439 C MET A 31 -4.270 4.774 -6.186 1.00 0.00 C ATOM 440 O MET A 31 -5.216 5.327 -6.746 1.00 0.00 O ATOM 441 CB MET A 31 -2.797 2.789 -6.568 1.00 0.00 C ATOM 442 CG MET A 31 -2.247 1.927 -7.693 1.00 0.00 C ATOM 443 SD MET A 31 -0.828 2.678 -8.514 1.00 0.00 S ATOM 444 CE MET A 31 0.310 1.295 -8.555 1.00 0.00 C ATOM 0 H MET A 31 -1.118 4.585 -6.387 1.00 0.00 H new ATOM 0 HA MET A 31 -3.362 4.242 -8.047 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.081 2.800 -5.747 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.712 2.335 -6.187 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.958 0.955 -7.293 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.033 1.748 -8.426 1.00 0.00 H new ATOM 0 HE1 MET A 31 1.163 1.544 -9.186 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.657 1.080 -7.545 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.197 0.419 -8.959 1.00 0.00 H new ATOM 454 N GLY A 32 -4.204 4.614 -4.867 1.00 0.00 N ATOM 455 CA GLY A 32 -5.270 5.095 -4.007 1.00 0.00 C ATOM 456 C GLY A 32 -5.105 4.642 -2.571 1.00 0.00 C ATOM 457 O GLY A 32 -6.090 4.412 -1.868 1.00 0.00 O ATOM 0 H GLY A 32 -3.432 4.160 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.296 6.184 -4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.228 4.741 -4.388 1.00 0.00 H new ATOM 461 N PHE A 33 -3.858 4.510 -2.132 1.00 0.00 N ATOM 462 CA PHE A 33 -3.567 4.078 -0.770 1.00 0.00 C ATOM 463 C PHE A 33 -2.559 5.012 -0.107 1.00 0.00 C ATOM 464 O PHE A 33 -1.656 5.548 -0.748 1.00 0.00 O ATOM 465 CB PHE A 33 -3.028 2.646 -0.771 1.00 0.00 C ATOM 466 CG PHE A 33 -3.675 1.763 -1.800 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.997 1.372 -1.664 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.960 1.324 -2.903 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.594 0.559 -2.609 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.552 0.511 -3.851 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.871 0.129 -3.704 1.00 0.00 C ATOM 0 H PHE A 33 -3.032 4.696 -2.700 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.495 4.109 -0.199 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.953 2.671 -0.949 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.177 2.209 0.217 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.568 1.706 -0.810 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.928 1.621 -3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.625 0.260 -2.491 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.984 0.175 -4.706 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.336 -0.505 -4.444 1.00 0.00 H new ATOM 481 N PRO A 34 -2.718 5.213 1.210 1.00 0.00 N ATOM 482 CA PRO A 34 -1.832 6.082 1.990 1.00 0.00 C ATOM 483 C PRO A 34 -0.434 5.493 2.149 1.00 0.00 C ATOM 484 O PRO A 34 -0.179 4.359 1.744 1.00 0.00 O ATOM 485 CB PRO A 34 -2.531 6.173 3.349 1.00 0.00 C ATOM 486 CG PRO A 34 -3.340 4.925 3.443 1.00 0.00 C ATOM 487 CD PRO A 34 -3.773 4.606 2.039 1.00 0.00 C ATOM 0 HA PRO A 34 -1.680 7.047 1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.808 6.239 4.162 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.162 7.060 3.411 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.752 4.110 3.865 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.202 5.067 4.095 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.844 3.531 1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.753 5.028 1.815 1.00 0.00 H new ATOM 495 N ARG A 35 0.467 6.271 2.740 1.00 0.00 N ATOM 496 CA ARG A 35 1.839 5.827 2.950 1.00 0.00 C ATOM 497 C ARG A 35 1.955 5.011 4.235 1.00 0.00 C ATOM 498 O ARG A 35 2.821 4.145 4.355 1.00 0.00 O ATOM 499 CB ARG A 35 2.784 7.028 3.010 1.00 0.00 C ATOM 500 CG ARG A 35 2.239 8.192 3.822 1.00 0.00 C ATOM 501 CD ARG A 35 1.455 9.161 2.951 1.00 0.00 C ATOM 502 NE ARG A 35 0.387 9.824 3.695 1.00 0.00 N ATOM 503 CZ ARG A 35 0.605 10.682 4.686 1.00 0.00 C ATOM 504 NH1 ARG A 35 1.845 10.980 5.049 1.00 0.00 N ATOM 505 NH2 ARG A 35 -0.418 11.245 5.315 1.00 0.00 N ATOM 0 H ARG A 35 0.271 7.212 3.082 1.00 0.00 H new ATOM 0 HA ARG A 35 2.121 5.193 2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.735 6.711 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.990 7.369 1.995 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.596 7.813 4.616 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.063 8.719 4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.132 9.911 2.543 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.028 8.623 2.105 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.579 9.617 3.440 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.635 10.550 4.567 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.009 11.639 5.810 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.373 11.020 5.038 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.249 11.903 6.076 1.00 0.00 H new ATOM 519 N GLU A 36 1.077 5.296 5.192 1.00 0.00 N ATOM 520 CA GLU A 36 1.083 4.589 6.467 1.00 0.00 C ATOM 521 C GLU A 36 1.253 3.087 6.257 1.00 0.00 C ATOM 522 O GLU A 36 2.248 2.486 6.662 1.00 0.00 O ATOM 523 CB GLU A 36 -0.212 4.865 7.234 1.00 0.00 C ATOM 524 CG GLU A 36 -0.091 5.990 8.248 1.00 0.00 C ATOM 525 CD GLU A 36 -1.124 5.892 9.354 1.00 0.00 C ATOM 526 OE1 GLU A 36 -0.875 5.159 10.334 1.00 0.00 O ATOM 527 OE2 GLU A 36 -2.181 6.547 9.240 1.00 0.00 O ATOM 0 H GLU A 36 0.354 6.010 5.108 1.00 0.00 H new ATOM 0 HA GLU A 36 1.928 4.954 7.051 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.000 5.112 6.523 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.521 3.955 7.749 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.907 5.974 8.686 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.200 6.947 7.738 1.00 0.00 H new ATOM 534 N PRO A 37 0.257 2.465 5.608 1.00 0.00 N ATOM 535 CA PRO A 37 0.272 1.026 5.328 1.00 0.00 C ATOM 536 C PRO A 37 1.318 0.649 4.286 1.00 0.00 C ATOM 537 O PRO A 37 2.124 -0.256 4.500 1.00 0.00 O ATOM 538 CB PRO A 37 -1.137 0.754 4.795 1.00 0.00 C ATOM 539 CG PRO A 37 -1.589 2.059 4.236 1.00 0.00 C ATOM 540 CD PRO A 37 -0.960 3.119 5.097 1.00 0.00 C ATOM 0 HA PRO A 37 0.529 0.441 6.211 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.128 -0.022 4.030 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.801 0.412 5.589 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.279 2.166 3.196 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.676 2.136 4.254 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.724 4.015 4.523 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.622 3.424 5.907 1.00 0.00 H new ATOM 548 N ALA A 38 1.301 1.349 3.156 1.00 0.00 N ATOM 549 CA ALA A 38 2.251 1.089 2.081 1.00 0.00 C ATOM 550 C ALA A 38 3.669 0.948 2.624 1.00 0.00 C ATOM 551 O ALA A 38 4.524 0.326 1.995 1.00 0.00 O ATOM 552 CB ALA A 38 2.188 2.199 1.042 1.00 0.00 C ATOM 0 H ALA A 38 0.640 2.101 2.961 1.00 0.00 H new ATOM 0 HA ALA A 38 1.977 0.147 1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.902 1.992 0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.183 2.250 0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.434 3.151 1.512 1.00 0.00 H new ATOM 558 N GLU A 39 3.910 1.531 3.794 1.00 0.00 N ATOM 559 CA GLU A 39 5.226 1.471 4.419 1.00 0.00 C ATOM 560 C GLU A 39 5.356 0.229 5.296 1.00 0.00 C ATOM 561 O GLU A 39 6.298 -0.550 5.152 1.00 0.00 O ATOM 562 CB GLU A 39 5.476 2.728 5.255 1.00 0.00 C ATOM 563 CG GLU A 39 6.750 2.665 6.082 1.00 0.00 C ATOM 564 CD GLU A 39 6.609 1.779 7.304 1.00 0.00 C ATOM 565 OE1 GLU A 39 5.817 2.131 8.204 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.290 0.734 7.362 1.00 0.00 O ATOM 0 H GLU A 39 3.212 2.050 4.328 1.00 0.00 H new ATOM 0 HA GLU A 39 5.973 1.415 3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.526 3.592 4.592 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.628 2.886 5.921 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.564 2.293 5.460 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.024 3.672 6.397 1.00 0.00 H new ATOM 573 N GLU A 40 4.403 0.052 6.206 1.00 0.00 N ATOM 574 CA GLU A 40 4.411 -1.094 7.108 1.00 0.00 C ATOM 575 C GLU A 40 4.412 -2.403 6.324 1.00 0.00 C ATOM 576 O GLU A 40 5.175 -3.319 6.627 1.00 0.00 O ATOM 577 CB GLU A 40 3.199 -1.046 8.040 1.00 0.00 C ATOM 578 CG GLU A 40 1.950 -1.678 7.448 1.00 0.00 C ATOM 579 CD GLU A 40 0.764 -1.621 8.391 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.480 -0.527 8.923 1.00 0.00 O ATOM 581 OE2 GLU A 40 0.120 -2.671 8.597 1.00 0.00 O ATOM 0 H GLU A 40 3.616 0.687 6.338 1.00 0.00 H new ATOM 0 HA GLU A 40 5.322 -1.047 7.705 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.447 -1.555 8.971 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.986 -0.007 8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.695 -1.169 6.519 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.158 -2.718 7.195 1.00 0.00 H new ATOM 588 N ALA A 41 3.551 -2.482 5.314 1.00 0.00 N ATOM 589 CA ALA A 41 3.453 -3.677 4.486 1.00 0.00 C ATOM 590 C ALA A 41 4.800 -4.022 3.859 1.00 0.00 C ATOM 591 O ALA A 41 5.333 -5.113 4.069 1.00 0.00 O ATOM 592 CB ALA A 41 2.399 -3.485 3.405 1.00 0.00 C ATOM 0 H ALA A 41 2.912 -1.732 5.050 1.00 0.00 H new ATOM 0 HA ALA A 41 3.155 -4.509 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.336 -4.385 2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.432 -3.294 3.870 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.673 -2.638 2.776 1.00 0.00 H new ATOM 598 N LEU A 42 5.345 -3.088 3.088 1.00 0.00 N ATOM 599 CA LEU A 42 6.630 -3.293 2.429 1.00 0.00 C ATOM 600 C LEU A 42 7.615 -3.990 3.362 1.00 0.00 C ATOM 601 O LEU A 42 8.181 -5.029 3.022 1.00 0.00 O ATOM 602 CB LEU A 42 7.208 -1.955 1.965 1.00 0.00 C ATOM 603 CG LEU A 42 6.628 -1.386 0.670 1.00 0.00 C ATOM 604 CD1 LEU A 42 7.047 0.065 0.490 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.066 -2.222 -0.523 1.00 0.00 C ATOM 0 H LEU A 42 4.917 -2.181 2.904 1.00 0.00 H new ATOM 0 HA LEU A 42 6.467 -3.931 1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.059 -1.223 2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.284 -2.072 1.837 1.00 0.00 H new ATOM 0 HG LEU A 42 5.541 -1.423 0.734 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.625 0.453 -0.437 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.682 0.656 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.134 0.127 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.644 -1.802 -1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.154 -2.217 -0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.715 -3.246 -0.398 1.00 0.00 H new ATOM 617 N LYS A 43 7.815 -3.411 4.541 1.00 0.00 N ATOM 618 CA LYS A 43 8.729 -3.977 5.527 1.00 0.00 C ATOM 619 C LYS A 43 8.499 -5.477 5.684 1.00 0.00 C ATOM 620 O LYS A 43 9.449 -6.255 5.760 1.00 0.00 O ATOM 621 CB LYS A 43 8.551 -3.279 6.877 1.00 0.00 C ATOM 622 CG LYS A 43 9.197 -1.905 6.941 1.00 0.00 C ATOM 623 CD LYS A 43 9.284 -1.396 8.370 1.00 0.00 C ATOM 624 CE LYS A 43 10.167 -0.161 8.468 1.00 0.00 C ATOM 625 NZ LYS A 43 10.411 0.235 9.883 1.00 0.00 N ATOM 0 H LYS A 43 7.356 -2.550 4.837 1.00 0.00 H new ATOM 0 HA LYS A 43 9.748 -3.818 5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.486 -3.181 7.088 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.975 -3.907 7.660 1.00 0.00 H new ATOM 0 HG2 LYS A 43 10.197 -1.951 6.509 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.621 -1.203 6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.284 -1.160 8.735 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.681 -2.181 9.014 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.120 -0.356 7.976 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.696 0.665 7.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.017 1.080 9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.504 0.445 10.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.883 -0.544 10.385 1.00 0.00 H new ATOM 639 N SER A 44 7.232 -5.875 5.731 1.00 0.00 N ATOM 640 CA SER A 44 6.877 -7.281 5.881 1.00 0.00 C ATOM 641 C SER A 44 6.944 -8.005 4.540 1.00 0.00 C ATOM 642 O SER A 44 7.156 -9.215 4.485 1.00 0.00 O ATOM 643 CB SER A 44 5.474 -7.415 6.476 1.00 0.00 C ATOM 644 OG SER A 44 5.464 -7.050 7.846 1.00 0.00 O ATOM 0 H SER A 44 6.434 -5.243 5.667 1.00 0.00 H new ATOM 0 HA SER A 44 7.596 -7.741 6.559 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.779 -6.783 5.923 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.126 -8.442 6.368 1.00 0.00 H new ATOM 0 HG SER A 44 4.556 -7.143 8.203 1.00 0.00 H new ATOM 650 N ASN A 45 6.762 -7.253 3.459 1.00 0.00 N ATOM 651 CA ASN A 45 6.800 -7.822 2.117 1.00 0.00 C ATOM 652 C ASN A 45 8.214 -7.772 1.546 1.00 0.00 C ATOM 653 O ASN A 45 8.402 -7.664 0.335 1.00 0.00 O ATOM 654 CB ASN A 45 5.839 -7.070 1.194 1.00 0.00 C ATOM 655 CG ASN A 45 4.385 -7.335 1.535 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.718 -6.335 2.100 1.00 0.00 O flip ATOM 657 ND2 ASN A 45 3.868 -8.426 1.292 1.00 0.00 N flip ATOM 0 H ASN A 45 6.587 -6.249 3.486 1.00 0.00 H new ATOM 0 HA ASN A 45 6.489 -8.865 2.182 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.036 -6.000 1.262 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.027 -7.364 0.161 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.419 -9.166 0.857 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.889 -8.590 1.526 1.00 0.00 H new ATOM 664 N ASN A 46 9.206 -7.852 2.427 1.00 0.00 N ATOM 665 CA ASN A 46 10.603 -7.817 2.011 1.00 0.00 C ATOM 666 C ASN A 46 10.831 -6.730 0.965 1.00 0.00 C ATOM 667 O ASN A 46 11.571 -6.927 0.002 1.00 0.00 O ATOM 668 CB ASN A 46 11.025 -9.176 1.451 1.00 0.00 C ATOM 669 CG ASN A 46 12.519 -9.410 1.563 1.00 0.00 C ATOM 670 OD1 ASN A 46 13.226 -9.473 0.558 1.00 0.00 O ATOM 671 ND2 ASN A 46 13.006 -9.539 2.792 1.00 0.00 N ATOM 0 H ASN A 46 9.068 -7.942 3.434 1.00 0.00 H new ATOM 0 HA ASN A 46 11.211 -7.588 2.886 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.496 -9.966 1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 46 10.727 -9.243 0.405 1.00 0.00 H new ATOM 0 HD21 ASN A 46 14.004 -9.697 2.931 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.382 -9.480 3.597 1.00 0.00 H new ATOM 678 N MET A 47 10.191 -5.582 1.162 1.00 0.00 N ATOM 679 CA MET A 47 10.326 -4.463 0.237 1.00 0.00 C ATOM 680 C MET A 47 9.785 -4.830 -1.142 1.00 0.00 C ATOM 681 O MET A 47 10.343 -4.432 -2.163 1.00 0.00 O ATOM 682 CB MET A 47 11.792 -4.039 0.126 1.00 0.00 C ATOM 683 CG MET A 47 12.452 -3.779 1.471 1.00 0.00 C ATOM 684 SD MET A 47 12.188 -2.095 2.060 1.00 0.00 S ATOM 685 CE MET A 47 11.157 -2.396 3.493 1.00 0.00 C ATOM 0 H MET A 47 9.574 -5.402 1.954 1.00 0.00 H new ATOM 0 HA MET A 47 9.743 -3.629 0.627 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.348 -4.816 -0.398 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.856 -3.136 -0.482 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.060 -4.482 2.206 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.522 -3.967 1.389 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.197 -1.533 4.158 1.00 0.00 H new ATOM 0 HE2 MET A 47 10.128 -2.560 3.173 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.517 -3.279 4.021 1.00 0.00 H new ATOM 695 N ASN A 48 8.696 -5.590 -1.162 1.00 0.00 N ATOM 696 CA ASN A 48 8.080 -6.011 -2.416 1.00 0.00 C ATOM 697 C ASN A 48 6.840 -5.176 -2.720 1.00 0.00 C ATOM 698 O ASN A 48 6.101 -4.789 -1.814 1.00 0.00 O ATOM 699 CB ASN A 48 7.708 -7.494 -2.353 1.00 0.00 C ATOM 700 CG ASN A 48 8.928 -8.395 -2.319 1.00 0.00 C ATOM 701 OD1 ASN A 48 10.057 -7.925 -2.176 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.704 -9.697 -2.452 1.00 0.00 N ATOM 0 H ASN A 48 8.221 -5.927 -0.325 1.00 0.00 H new ATOM 0 HA ASN A 48 8.804 -5.859 -3.217 1.00 0.00 H new ATOM 0 HB2 ASN A 48 7.100 -7.676 -1.467 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.095 -7.749 -3.218 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.485 -10.353 -2.438 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.751 -10.041 -2.568 1.00 0.00 H new ATOM 709 N LEU A 49 6.617 -4.903 -4.001 1.00 0.00 N ATOM 710 CA LEU A 49 5.466 -4.115 -4.426 1.00 0.00 C ATOM 711 C LEU A 49 4.235 -4.998 -4.599 1.00 0.00 C ATOM 712 O LEU A 49 3.267 -4.886 -3.847 1.00 0.00 O ATOM 713 CB LEU A 49 5.775 -3.389 -5.737 1.00 0.00 C ATOM 714 CG LEU A 49 5.053 -2.059 -5.954 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.330 -1.106 -4.802 1.00 0.00 C ATOM 716 CD2 LEU A 49 5.472 -1.436 -7.278 1.00 0.00 C ATOM 0 H LEU A 49 7.218 -5.216 -4.763 1.00 0.00 H new ATOM 0 HA LEU A 49 5.256 -3.378 -3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.849 -3.208 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.526 -4.054 -6.564 1.00 0.00 H new ATOM 0 HG LEU A 49 3.981 -2.251 -5.988 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.808 -0.165 -4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.980 -1.550 -3.870 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.402 -0.919 -4.734 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.949 -0.490 -7.417 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.547 -1.258 -7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.220 -2.113 -8.094 1.00 0.00 H new ATOM 728 N ASP A 50 4.280 -5.879 -5.593 1.00 0.00 N ATOM 729 CA ASP A 50 3.170 -6.785 -5.863 1.00 0.00 C ATOM 730 C ASP A 50 2.640 -7.395 -4.569 1.00 0.00 C ATOM 731 O ASP A 50 1.432 -7.427 -4.336 1.00 0.00 O ATOM 732 CB ASP A 50 3.609 -7.892 -6.821 1.00 0.00 C ATOM 733 CG ASP A 50 3.794 -7.391 -8.240 1.00 0.00 C ATOM 734 OD1 ASP A 50 4.494 -6.373 -8.423 1.00 0.00 O ATOM 735 OD2 ASP A 50 3.239 -8.016 -9.167 1.00 0.00 O ATOM 0 H ASP A 50 5.074 -5.985 -6.225 1.00 0.00 H new ATOM 0 HA ASP A 50 2.369 -6.210 -6.328 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.545 -8.325 -6.467 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.866 -8.690 -6.814 1.00 0.00 H new ATOM 740 N GLN A 51 3.552 -7.880 -3.732 1.00 0.00 N ATOM 741 CA GLN A 51 3.175 -8.491 -2.463 1.00 0.00 C ATOM 742 C GLN A 51 2.510 -7.472 -1.544 1.00 0.00 C ATOM 743 O GLN A 51 1.561 -7.793 -0.829 1.00 0.00 O ATOM 744 CB GLN A 51 4.404 -9.089 -1.776 1.00 0.00 C ATOM 745 CG GLN A 51 4.933 -10.341 -2.458 1.00 0.00 C ATOM 746 CD GLN A 51 3.897 -11.445 -2.536 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.144 -11.674 -1.589 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.853 -12.137 -3.669 1.00 0.00 N ATOM 0 H GLN A 51 4.556 -7.862 -3.910 1.00 0.00 H new ATOM 0 HA GLN A 51 2.460 -9.287 -2.670 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.195 -8.339 -1.747 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.153 -9.327 -0.742 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.266 -10.089 -3.465 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.806 -10.705 -1.915 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.496 -11.913 -4.429 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.176 -12.892 -3.779 1.00 0.00 H new ATOM 757 N ALA A 52 3.014 -6.243 -1.569 1.00 0.00 N ATOM 758 CA ALA A 52 2.468 -5.176 -0.739 1.00 0.00 C ATOM 759 C ALA A 52 1.043 -4.830 -1.157 1.00 0.00 C ATOM 760 O ALA A 52 0.107 -4.956 -0.368 1.00 0.00 O ATOM 761 CB ALA A 52 3.356 -3.943 -0.813 1.00 0.00 C ATOM 0 H ALA A 52 3.800 -5.961 -2.155 1.00 0.00 H new ATOM 0 HA ALA A 52 2.441 -5.529 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.936 -3.154 -0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.356 -4.193 -0.459 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.413 -3.597 -1.845 1.00 0.00 H new ATOM 767 N MET A 53 0.886 -4.394 -2.403 1.00 0.00 N ATOM 768 CA MET A 53 -0.426 -4.031 -2.926 1.00 0.00 C ATOM 769 C MET A 53 -1.474 -5.068 -2.534 1.00 0.00 C ATOM 770 O MET A 53 -2.433 -4.759 -1.827 1.00 0.00 O ATOM 771 CB MET A 53 -0.372 -3.894 -4.448 1.00 0.00 C ATOM 772 CG MET A 53 0.252 -2.590 -4.920 1.00 0.00 C ATOM 773 SD MET A 53 0.932 -2.708 -6.585 1.00 0.00 S ATOM 774 CE MET A 53 -0.511 -3.241 -7.503 1.00 0.00 C ATOM 0 H MET A 53 1.651 -4.284 -3.069 1.00 0.00 H new ATOM 0 HA MET A 53 -0.709 -3.072 -2.492 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.196 -4.729 -4.860 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.383 -3.969 -4.847 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.500 -1.802 -4.894 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.043 -2.299 -4.229 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.302 -3.188 -8.572 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.756 -4.268 -7.231 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.354 -2.592 -7.266 1.00 0.00 H new ATOM 784 N SER A 54 -1.284 -6.299 -2.997 1.00 0.00 N ATOM 785 CA SER A 54 -2.215 -7.381 -2.698 1.00 0.00 C ATOM 786 C SER A 54 -2.551 -7.412 -1.210 1.00 0.00 C ATOM 787 O SER A 54 -3.717 -7.496 -0.828 1.00 0.00 O ATOM 788 CB SER A 54 -1.623 -8.725 -3.128 1.00 0.00 C ATOM 789 OG SER A 54 -2.641 -9.694 -3.311 1.00 0.00 O ATOM 0 H SER A 54 -0.494 -6.572 -3.581 1.00 0.00 H new ATOM 0 HA SER A 54 -3.134 -7.202 -3.256 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.064 -8.600 -4.055 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.916 -9.073 -2.374 1.00 0.00 H new ATOM 0 HG SER A 54 -2.238 -10.544 -3.587 1.00 0.00 H new ATOM 795 N ALA A 55 -1.519 -7.345 -0.376 1.00 0.00 N ATOM 796 CA ALA A 55 -1.703 -7.364 1.070 1.00 0.00 C ATOM 797 C ALA A 55 -2.719 -6.314 1.508 1.00 0.00 C ATOM 798 O ALA A 55 -3.424 -6.495 2.502 1.00 0.00 O ATOM 799 CB ALA A 55 -0.373 -7.140 1.775 1.00 0.00 C ATOM 0 H ALA A 55 -0.547 -7.277 -0.677 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.089 -8.344 1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.526 -7.157 2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.325 -7.929 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.036 -6.173 1.481 1.00 0.00 H new ATOM 805 N LEU A 56 -2.789 -5.218 0.761 1.00 0.00 N ATOM 806 CA LEU A 56 -3.719 -4.138 1.073 1.00 0.00 C ATOM 807 C LEU A 56 -5.045 -4.335 0.347 1.00 0.00 C ATOM 808 O LEU A 56 -6.094 -4.482 0.976 1.00 0.00 O ATOM 809 CB LEU A 56 -3.111 -2.788 0.689 1.00 0.00 C ATOM 810 CG LEU A 56 -1.640 -2.585 1.058 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.978 -1.613 0.094 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.514 -2.088 2.491 1.00 0.00 C ATOM 0 H LEU A 56 -2.213 -5.053 -0.065 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.907 -4.153 2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.216 -2.658 -0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.696 -2.000 1.164 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.129 -3.545 0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.068 -1.481 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.037 -2.009 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.490 -0.652 0.138 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.461 -1.949 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.039 -1.138 2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.951 -2.820 3.170 1.00 0.00 H new ATOM 824 N LEU A 57 -4.992 -4.341 -0.981 1.00 0.00 N ATOM 825 CA LEU A 57 -6.190 -4.524 -1.794 1.00 0.00 C ATOM 826 C LEU A 57 -7.016 -5.702 -1.289 1.00 0.00 C ATOM 827 O LEU A 57 -8.238 -5.721 -1.432 1.00 0.00 O ATOM 828 CB LEU A 57 -5.807 -4.745 -3.258 1.00 0.00 C ATOM 829 CG LEU A 57 -5.691 -3.486 -4.119 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.711 -3.709 -5.260 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.055 -3.079 -4.656 1.00 0.00 C ATOM 0 H LEU A 57 -4.133 -4.221 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.795 -3.620 -1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.852 -5.270 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.548 -5.404 -3.711 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.313 -2.676 -3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.641 -2.803 -5.862 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.729 -3.951 -4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.059 -4.533 -5.883 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.953 -2.182 -5.266 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.462 -3.887 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.728 -2.877 -3.823 1.00 0.00 H new ATOM 843 N GLU A 58 -6.341 -6.681 -0.696 1.00 0.00 N ATOM 844 CA GLU A 58 -7.014 -7.862 -0.168 1.00 0.00 C ATOM 845 C GLU A 58 -8.184 -7.467 0.727 1.00 0.00 C ATOM 846 O GLU A 58 -9.221 -8.130 0.743 1.00 0.00 O ATOM 847 CB GLU A 58 -6.028 -8.731 0.616 1.00 0.00 C ATOM 848 CG GLU A 58 -5.533 -8.084 1.898 1.00 0.00 C ATOM 849 CD GLU A 58 -6.422 -8.392 3.088 1.00 0.00 C ATOM 850 OE1 GLU A 58 -6.902 -9.541 3.189 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.637 -7.484 3.918 1.00 0.00 O ATOM 0 H GLU A 58 -5.329 -6.680 -0.569 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.401 -8.435 -1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.506 -9.680 0.859 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.173 -8.959 -0.020 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.520 -8.429 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.480 -7.004 1.759 1.00 0.00 H new