USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 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 -146:sc= -0.857 (180deg=-1.29!) USER MOD Set 1.2: A 53 MET CE :methyl 169:sc= -0.121 (180deg=-0.332) USER MOD Set 2.1: A 21 MET CE :methyl -157:sc= -8.84! (180deg=-12.1!) USER MOD Set 2.2: A 47 MET CE :methyl 159:sc= -3.37! (180deg=-4.58!) 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 :FLIP amide:sc= -0.434 F(o=-2.2!,f=-0.43) USER MOD Single : A 29 THR OG1 : rot -30:sc= 0.115 USER MOD Single : A 43 LYS NZ :NH3+ -129:sc= -0.595 (180deg=-2.48!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -7.83! C(o=-7.8!,f=-14!) USER MOD Single : A 46 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.1!) USER MOD Single : A 48 ASN : amide:sc= -0.565 K(o=-0.56,f=-7.6!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.423 3.644 3.621 1.00 0.00 N ATOM 211 CA ALA A 18 15.214 4.289 4.117 1.00 0.00 C ATOM 212 C ALA A 18 14.575 5.161 3.041 1.00 0.00 C ATOM 213 O ALA A 18 13.378 5.059 2.777 1.00 0.00 O ATOM 214 CB ALA A 18 15.527 5.118 5.354 1.00 0.00 C ATOM 0 HA ALA A 18 14.501 3.510 4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.615 5.594 5.713 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.930 4.471 6.133 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.261 5.884 5.103 1.00 0.00 H new ATOM 220 N TRP A 19 15.382 6.017 2.425 1.00 0.00 N ATOM 221 CA TRP A 19 14.895 6.907 1.378 1.00 0.00 C ATOM 222 C TRP A 19 14.303 6.112 0.220 1.00 0.00 C ATOM 223 O TRP A 19 13.347 6.551 -0.421 1.00 0.00 O ATOM 224 CB TRP A 19 16.029 7.801 0.872 1.00 0.00 C ATOM 225 CG TRP A 19 16.922 7.122 -0.122 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.188 6.659 0.097 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.617 6.833 -1.491 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.688 6.099 -1.054 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.744 6.193 -2.042 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.502 7.051 -2.304 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.786 5.770 -3.368 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.545 6.632 -3.620 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.680 5.997 -4.141 1.00 0.00 C ATOM 0 H TRP A 19 16.376 6.114 2.632 1.00 0.00 H new ATOM 0 HA TRP A 19 14.110 7.533 1.803 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.602 8.694 0.416 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.627 8.132 1.721 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.718 6.723 1.036 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.613 5.681 -1.156 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.622 7.538 -1.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.660 5.280 -3.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.689 6.797 -4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.682 5.680 -5.174 1.00 0.00 H new ATOM 244 N ILE A 20 14.875 4.943 -0.044 1.00 0.00 N ATOM 245 CA ILE A 20 14.401 4.087 -1.125 1.00 0.00 C ATOM 246 C ILE A 20 12.980 3.603 -0.860 1.00 0.00 C ATOM 247 O ILE A 20 12.118 3.669 -1.735 1.00 0.00 O ATOM 248 CB ILE A 20 15.319 2.866 -1.320 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.727 3.317 -1.714 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.742 1.932 -2.373 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.762 2.217 -1.621 1.00 0.00 C ATOM 0 H ILE A 20 15.668 4.566 0.476 1.00 0.00 H new ATOM 0 HA ILE A 20 14.414 4.690 -2.033 1.00 0.00 H new ATOM 0 HB ILE A 20 15.382 2.323 -0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.705 3.699 -2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.028 4.144 -1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.402 1.074 -2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.758 1.589 -2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.652 2.463 -3.321 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.736 2.608 -1.915 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.812 1.850 -0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.484 1.399 -2.286 1.00 0.00 H new ATOM 263 N MET A 21 12.742 3.118 0.355 1.00 0.00 N ATOM 264 CA MET A 21 11.423 2.626 0.736 1.00 0.00 C ATOM 265 C MET A 21 10.323 3.442 0.065 1.00 0.00 C ATOM 266 O MET A 21 9.353 2.888 -0.452 1.00 0.00 O ATOM 267 CB MET A 21 11.257 2.676 2.256 1.00 0.00 C ATOM 268 CG MET A 21 9.852 2.334 2.725 1.00 0.00 C ATOM 269 SD MET A 21 9.635 0.572 3.040 1.00 0.00 S ATOM 270 CE MET A 21 9.819 -0.092 1.387 1.00 0.00 C ATOM 0 H MET A 21 13.445 3.055 1.092 1.00 0.00 H new ATOM 0 HA MET A 21 11.338 1.592 0.402 1.00 0.00 H new ATOM 0 HB2 MET A 21 11.963 1.983 2.713 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.516 3.674 2.609 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.631 2.892 3.635 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.133 2.656 1.971 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.326 -1.063 1.328 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.365 0.590 0.668 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.878 -0.208 1.157 1.00 0.00 H new ATOM 280 N SER A 22 10.481 4.762 0.077 1.00 0.00 N ATOM 281 CA SER A 22 9.499 5.655 -0.527 1.00 0.00 C ATOM 282 C SER A 22 9.271 5.299 -1.993 1.00 0.00 C ATOM 283 O SER A 22 8.134 5.122 -2.430 1.00 0.00 O ATOM 284 CB SER A 22 9.959 7.109 -0.409 1.00 0.00 C ATOM 285 OG SER A 22 8.877 8.004 -0.604 1.00 0.00 O ATOM 0 H SER A 22 11.280 5.236 0.498 1.00 0.00 H new ATOM 0 HA SER A 22 8.557 5.535 0.009 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.400 7.275 0.574 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.737 7.308 -1.146 1.00 0.00 H new ATOM 0 HG SER A 22 9.197 8.927 -0.522 1.00 0.00 H new ATOM 291 N ARG A 23 10.360 5.197 -2.747 1.00 0.00 N ATOM 292 CA ARG A 23 10.280 4.864 -4.164 1.00 0.00 C ATOM 293 C ARG A 23 9.150 3.873 -4.427 1.00 0.00 C ATOM 294 O ARG A 23 8.266 4.126 -5.246 1.00 0.00 O ATOM 295 CB ARG A 23 11.609 4.280 -4.648 1.00 0.00 C ATOM 296 CG ARG A 23 12.708 5.317 -4.810 1.00 0.00 C ATOM 297 CD ARG A 23 13.713 4.903 -5.873 1.00 0.00 C ATOM 298 NE ARG A 23 13.325 5.367 -7.203 1.00 0.00 N ATOM 299 CZ ARG A 23 13.801 4.849 -8.329 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.677 3.855 -8.288 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.401 5.326 -9.501 1.00 0.00 N ATOM 0 H ARG A 23 11.309 5.340 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 23 10.071 5.780 -4.716 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.941 3.519 -3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.450 3.780 -5.603 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.267 6.277 -5.079 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.221 5.457 -3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.694 5.305 -5.621 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.806 3.817 -5.881 1.00 0.00 H new ATOM 0 HE ARG A 23 12.652 6.130 -7.270 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.988 3.486 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.041 3.460 -9.155 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.727 6.091 -9.537 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.767 4.928 -10.366 1.00 0.00 H new ATOM 315 N LEU A 24 9.187 2.744 -3.728 1.00 0.00 N ATOM 316 CA LEU A 24 8.166 1.713 -3.886 1.00 0.00 C ATOM 317 C LEU A 24 6.795 2.236 -3.468 1.00 0.00 C ATOM 318 O LEU A 24 5.786 1.942 -4.110 1.00 0.00 O ATOM 319 CB LEU A 24 8.528 0.479 -3.057 1.00 0.00 C ATOM 320 CG LEU A 24 9.927 -0.094 -3.283 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.186 -1.258 -2.338 1.00 0.00 C ATOM 322 CD2 LEU A 24 10.098 -0.532 -4.730 1.00 0.00 C ATOM 0 H LEU A 24 9.912 2.519 -3.047 1.00 0.00 H new ATOM 0 HA LEU A 24 8.123 1.436 -4.939 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.427 0.733 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.798 -0.303 -3.268 1.00 0.00 H new ATOM 0 HG LEU A 24 10.657 0.688 -3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.187 -1.653 -2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.107 -0.914 -1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.450 -2.042 -2.516 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.100 -0.937 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.360 -1.298 -4.968 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.957 0.325 -5.389 1.00 0.00 H new ATOM 334 N ILE A 25 6.767 3.014 -2.391 1.00 0.00 N ATOM 335 CA ILE A 25 5.521 3.580 -1.891 1.00 0.00 C ATOM 336 C ILE A 25 4.852 4.455 -2.946 1.00 0.00 C ATOM 337 O ILE A 25 3.656 4.326 -3.209 1.00 0.00 O ATOM 338 CB ILE A 25 5.753 4.417 -0.619 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.502 3.592 0.430 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.428 4.914 -0.062 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.593 2.760 1.306 1.00 0.00 C ATOM 0 H ILE A 25 7.593 3.266 -1.848 1.00 0.00 H new ATOM 0 HA ILE A 25 4.868 2.741 -1.650 1.00 0.00 H new ATOM 0 HB ILE A 25 6.363 5.283 -0.878 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.209 2.934 -0.075 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.085 4.264 1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.609 5.504 0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.929 5.533 -0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.795 4.062 0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.192 2.202 2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.902 3.414 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.028 2.063 0.686 1.00 0.00 H new ATOM 353 N LYS A 26 5.632 5.345 -3.550 1.00 0.00 N ATOM 354 CA LYS A 26 5.118 6.240 -4.579 1.00 0.00 C ATOM 355 C LYS A 26 4.100 5.526 -5.462 1.00 0.00 C ATOM 356 O LYS A 26 2.957 5.966 -5.588 1.00 0.00 O ATOM 357 CB LYS A 26 6.265 6.777 -5.438 1.00 0.00 C ATOM 358 CG LYS A 26 5.832 7.826 -6.446 1.00 0.00 C ATOM 359 CD LYS A 26 7.022 8.414 -7.186 1.00 0.00 C ATOM 360 CE LYS A 26 7.629 9.583 -6.426 1.00 0.00 C ATOM 361 NZ LYS A 26 6.949 10.868 -6.748 1.00 0.00 N ATOM 0 H LYS A 26 6.624 5.465 -3.344 1.00 0.00 H new ATOM 0 HA LYS A 26 4.622 7.075 -4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.026 7.205 -4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.730 5.946 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.141 7.381 -7.162 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.291 8.622 -5.934 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.778 7.642 -7.333 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.709 8.746 -8.176 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.560 9.394 -5.355 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.689 9.662 -6.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.392 11.640 -6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.036 11.061 -7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.943 10.802 -6.493 1.00 0.00 H new ATOM 375 N GLN A 27 4.522 4.422 -6.070 1.00 0.00 N ATOM 376 CA GLN A 27 3.645 3.647 -6.941 1.00 0.00 C ATOM 377 C GLN A 27 2.254 3.510 -6.330 1.00 0.00 C ATOM 378 O GLN A 27 1.246 3.751 -6.995 1.00 0.00 O ATOM 379 CB GLN A 27 4.241 2.261 -7.197 1.00 0.00 C ATOM 380 CG GLN A 27 5.298 2.247 -8.290 1.00 0.00 C ATOM 381 CD GLN A 27 6.695 2.489 -7.755 1.00 0.00 C ATOM 382 OE1 GLN A 27 6.984 3.734 -7.395 1.00 0.00 O flip ATOM 383 NE2 GLN A 27 7.506 1.567 -7.665 1.00 0.00 N flip ATOM 0 H GLN A 27 5.465 4.044 -5.976 1.00 0.00 H new ATOM 0 HA GLN A 27 3.555 4.177 -7.889 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.681 1.887 -6.272 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.439 1.574 -7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.271 1.286 -8.803 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.059 3.011 -9.030 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.241 0.625 -7.953 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.442 1.745 -7.302 1.00 0.00 H new ATOM 392 N LEU A 28 2.207 3.120 -5.061 1.00 0.00 N ATOM 393 CA LEU A 28 0.939 2.950 -4.360 1.00 0.00 C ATOM 394 C LEU A 28 0.282 4.300 -4.088 1.00 0.00 C ATOM 395 O LEU A 28 -0.877 4.521 -4.441 1.00 0.00 O ATOM 396 CB LEU A 28 1.158 2.203 -3.043 1.00 0.00 C ATOM 397 CG LEU A 28 1.236 0.679 -3.142 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.485 0.256 -3.899 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.213 0.053 -1.755 1.00 0.00 C ATOM 0 H LEU A 28 3.032 2.916 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 28 0.276 2.365 -4.997 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.082 2.566 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.347 2.462 -2.362 1.00 0.00 H new ATOM 0 HG LEU A 28 0.365 0.325 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.523 -0.832 -3.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.460 0.674 -4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.369 0.622 -3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.269 -1.032 -1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.065 0.414 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.289 0.328 -1.247 1.00 0.00 H new ATOM 411 N THR A 29 1.031 5.201 -3.460 1.00 0.00 N ATOM 412 CA THR A 29 0.522 6.529 -3.142 1.00 0.00 C ATOM 413 C THR A 29 -0.266 7.111 -4.310 1.00 0.00 C ATOM 414 O THR A 29 -1.251 7.823 -4.114 1.00 0.00 O ATOM 415 CB THR A 29 1.664 7.496 -2.776 1.00 0.00 C ATOM 416 OG1 THR A 29 2.487 7.738 -3.923 1.00 0.00 O ATOM 417 CG2 THR A 29 2.513 6.929 -1.648 1.00 0.00 C ATOM 0 H THR A 29 1.992 5.035 -3.162 1.00 0.00 H new ATOM 0 HA THR A 29 -0.138 6.416 -2.282 1.00 0.00 H new ATOM 0 HB THR A 29 1.222 8.434 -2.441 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.476 6.950 -4.506 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.313 7.629 -1.407 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.890 6.772 -0.767 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.945 5.978 -1.960 1.00 0.00 H new ATOM 425 N ASP A 30 0.173 6.802 -5.525 1.00 0.00 N ATOM 426 CA ASP A 30 -0.493 7.293 -6.726 1.00 0.00 C ATOM 427 C ASP A 30 -1.708 6.435 -7.063 1.00 0.00 C ATOM 428 O ASP A 30 -2.677 6.916 -7.649 1.00 0.00 O ATOM 429 CB ASP A 30 0.481 7.307 -7.906 1.00 0.00 C ATOM 430 CG ASP A 30 0.112 8.343 -8.949 1.00 0.00 C ATOM 431 OD1 ASP A 30 0.133 9.548 -8.621 1.00 0.00 O ATOM 432 OD2 ASP A 30 -0.196 7.950 -10.093 1.00 0.00 O ATOM 0 H ASP A 30 0.987 6.214 -5.704 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.832 8.311 -6.533 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.488 7.507 -7.540 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.500 6.320 -8.369 1.00 0.00 H new ATOM 437 N MET A 31 -1.648 5.160 -6.690 1.00 0.00 N ATOM 438 CA MET A 31 -2.744 4.235 -6.953 1.00 0.00 C ATOM 439 C MET A 31 -3.989 4.629 -6.165 1.00 0.00 C ATOM 440 O MET A 31 -4.986 5.063 -6.739 1.00 0.00 O ATOM 441 CB MET A 31 -2.330 2.806 -6.594 1.00 0.00 C ATOM 442 CG MET A 31 -1.634 2.072 -7.729 1.00 0.00 C ATOM 443 SD MET A 31 -1.647 0.283 -7.509 1.00 0.00 S ATOM 444 CE MET A 31 -0.097 -0.165 -8.288 1.00 0.00 C ATOM 0 H MET A 31 -0.852 4.745 -6.205 1.00 0.00 H new ATOM 0 HA MET A 31 -2.979 4.282 -8.016 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.666 2.835 -5.730 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.215 2.244 -6.297 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.122 2.322 -8.671 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.603 2.418 -7.802 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.201 -1.136 -8.773 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.166 0.586 -9.033 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.688 -0.218 -7.533 1.00 0.00 H new ATOM 454 N GLY A 32 -3.923 4.474 -4.846 1.00 0.00 N ATOM 455 CA GLY A 32 -5.052 4.818 -4.001 1.00 0.00 C ATOM 456 C GLY A 32 -4.868 4.354 -2.570 1.00 0.00 C ATOM 457 O GLY A 32 -5.816 3.898 -1.931 1.00 0.00 O ATOM 0 H GLY A 32 -3.108 4.116 -4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.195 5.898 -4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.958 4.371 -4.411 1.00 0.00 H new ATOM 461 N PHE A 33 -3.644 4.469 -2.065 1.00 0.00 N ATOM 462 CA PHE A 33 -3.338 4.056 -0.701 1.00 0.00 C ATOM 463 C PHE A 33 -2.252 4.940 -0.095 1.00 0.00 C ATOM 464 O PHE A 33 -1.298 5.340 -0.763 1.00 0.00 O ATOM 465 CB PHE A 33 -2.892 2.592 -0.677 1.00 0.00 C ATOM 466 CG PHE A 33 -3.563 1.744 -1.719 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.890 1.370 -1.577 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.868 1.322 -2.840 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.509 0.588 -2.535 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.482 0.541 -3.801 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.805 0.174 -3.648 1.00 0.00 C ATOM 0 H PHE A 33 -2.848 4.845 -2.580 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.244 4.163 -0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.813 2.547 -0.823 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.098 2.174 0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.446 1.693 -0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.834 1.607 -2.965 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.543 0.301 -2.412 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.928 0.218 -4.670 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.288 -0.436 -4.398 1.00 0.00 H new ATOM 481 N PRO A 34 -2.399 5.253 1.201 1.00 0.00 N ATOM 482 CA PRO A 34 -1.441 6.093 1.925 1.00 0.00 C ATOM 483 C PRO A 34 -0.105 5.392 2.145 1.00 0.00 C ATOM 484 O PRO A 34 -0.026 4.163 2.117 1.00 0.00 O ATOM 485 CB PRO A 34 -2.136 6.351 3.264 1.00 0.00 C ATOM 486 CG PRO A 34 -3.059 5.194 3.440 1.00 0.00 C ATOM 487 CD PRO A 34 -3.511 4.811 2.058 1.00 0.00 C ATOM 0 HA PRO A 34 -1.198 7.001 1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.415 6.410 4.079 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.682 7.295 3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.553 4.362 3.930 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.908 5.464 4.067 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.681 3.738 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.446 5.304 1.790 1.00 0.00 H new ATOM 495 N ARG A 35 0.943 6.179 2.366 1.00 0.00 N ATOM 496 CA ARG A 35 2.276 5.632 2.590 1.00 0.00 C ATOM 497 C ARG A 35 2.343 4.894 3.924 1.00 0.00 C ATOM 498 O ARG A 35 3.102 3.937 4.076 1.00 0.00 O ATOM 499 CB ARG A 35 3.320 6.750 2.560 1.00 0.00 C ATOM 500 CG ARG A 35 3.241 7.689 3.752 1.00 0.00 C ATOM 501 CD ARG A 35 2.289 8.846 3.488 1.00 0.00 C ATOM 502 NE ARG A 35 2.538 9.974 4.381 1.00 0.00 N ATOM 503 CZ ARG A 35 2.176 11.222 4.107 1.00 0.00 C ATOM 504 NH1 ARG A 35 1.552 11.500 2.970 1.00 0.00 N ATOM 505 NH2 ARG A 35 2.437 12.195 4.970 1.00 0.00 N ATOM 0 H ARG A 35 0.895 7.197 2.395 1.00 0.00 H new ATOM 0 HA ARG A 35 2.490 4.922 1.791 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.315 6.306 2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.195 7.328 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.909 7.136 4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.234 8.078 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.394 9.173 2.453 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.261 8.505 3.612 1.00 0.00 H new ATOM 0 HE ARG A 35 3.016 9.794 5.264 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.349 10.754 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.275 12.459 2.762 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.916 11.985 5.846 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.158 13.153 4.758 1.00 0.00 H new ATOM 519 N GLU A 36 1.545 5.346 4.886 1.00 0.00 N ATOM 520 CA GLU A 36 1.516 4.729 6.206 1.00 0.00 C ATOM 521 C GLU A 36 1.568 3.208 6.097 1.00 0.00 C ATOM 522 O GLU A 36 2.527 2.563 6.522 1.00 0.00 O ATOM 523 CB GLU A 36 0.256 5.154 6.965 1.00 0.00 C ATOM 524 CG GLU A 36 0.477 6.329 7.902 1.00 0.00 C ATOM 525 CD GLU A 36 1.528 7.295 7.389 1.00 0.00 C ATOM 526 OE1 GLU A 36 1.272 7.960 6.364 1.00 0.00 O ATOM 527 OE2 GLU A 36 2.607 7.384 8.011 1.00 0.00 O ATOM 0 H GLU A 36 0.910 6.137 4.776 1.00 0.00 H new ATOM 0 HA GLU A 36 2.394 5.067 6.756 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.520 5.415 6.246 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.115 4.306 7.541 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.464 6.861 8.039 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.778 5.956 8.881 1.00 0.00 H new ATOM 534 N PRO A 37 0.513 2.620 5.514 1.00 0.00 N ATOM 535 CA PRO A 37 0.414 1.169 5.335 1.00 0.00 C ATOM 536 C PRO A 37 1.403 0.644 4.300 1.00 0.00 C ATOM 537 O PRO A 37 2.145 -0.303 4.560 1.00 0.00 O ATOM 538 CB PRO A 37 -1.024 0.968 4.851 1.00 0.00 C ATOM 539 CG PRO A 37 -1.393 2.262 4.212 1.00 0.00 C ATOM 540 CD PRO A 37 -0.665 3.328 4.984 1.00 0.00 C ATOM 0 HA PRO A 37 0.649 0.628 6.252 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.091 0.143 4.142 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.691 0.731 5.680 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.104 2.275 3.161 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.471 2.422 4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.378 4.163 4.344 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.282 3.737 5.784 1.00 0.00 H new ATOM 548 N ALA A 38 1.408 1.265 3.125 1.00 0.00 N ATOM 549 CA ALA A 38 2.308 0.861 2.051 1.00 0.00 C ATOM 550 C ALA A 38 3.727 0.659 2.571 1.00 0.00 C ATOM 551 O ALA A 38 4.527 -0.047 1.958 1.00 0.00 O ATOM 552 CB ALA A 38 2.295 1.895 0.935 1.00 0.00 C ATOM 0 H ALA A 38 0.799 2.050 2.892 1.00 0.00 H new ATOM 0 HA ALA A 38 1.956 -0.091 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.971 1.581 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.285 1.988 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.620 2.858 1.328 1.00 0.00 H new ATOM 558 N GLU A 39 4.032 1.284 3.704 1.00 0.00 N ATOM 559 CA GLU A 39 5.356 1.173 4.304 1.00 0.00 C ATOM 560 C GLU A 39 5.446 -0.060 5.198 1.00 0.00 C ATOM 561 O GLU A 39 6.326 -0.902 5.024 1.00 0.00 O ATOM 562 CB GLU A 39 5.680 2.430 5.115 1.00 0.00 C ATOM 563 CG GLU A 39 7.024 2.368 5.822 1.00 0.00 C ATOM 564 CD GLU A 39 7.082 3.267 7.042 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.107 3.275 7.821 1.00 0.00 O ATOM 566 OE2 GLU A 39 8.105 3.962 7.217 1.00 0.00 O ATOM 0 H GLU A 39 3.381 1.872 4.224 1.00 0.00 H new ATOM 0 HA GLU A 39 6.084 1.071 3.499 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.668 3.294 4.451 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.896 2.586 5.856 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.225 1.340 6.123 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.811 2.656 5.125 1.00 0.00 H new ATOM 573 N GLU A 40 4.530 -0.157 6.157 1.00 0.00 N ATOM 574 CA GLU A 40 4.507 -1.286 7.079 1.00 0.00 C ATOM 575 C GLU A 40 4.371 -2.604 6.323 1.00 0.00 C ATOM 576 O GLU A 40 5.030 -3.591 6.649 1.00 0.00 O ATOM 577 CB GLU A 40 3.356 -1.136 8.076 1.00 0.00 C ATOM 578 CG GLU A 40 2.017 -1.609 7.535 1.00 0.00 C ATOM 579 CD GLU A 40 0.885 -1.412 8.524 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.740 -0.286 9.043 1.00 0.00 O ATOM 581 OE2 GLU A 40 0.145 -2.385 8.779 1.00 0.00 O ATOM 0 H GLU A 40 3.795 0.532 6.315 1.00 0.00 H new ATOM 0 HA GLU A 40 5.451 -1.296 7.624 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.593 -1.699 8.979 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.272 -0.089 8.366 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.790 -1.069 6.616 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.087 -2.665 7.275 1.00 0.00 H new ATOM 588 N ALA A 41 3.510 -2.612 5.310 1.00 0.00 N ATOM 589 CA ALA A 41 3.288 -3.807 4.506 1.00 0.00 C ATOM 590 C ALA A 41 4.564 -4.231 3.787 1.00 0.00 C ATOM 591 O ALA A 41 5.076 -5.330 4.005 1.00 0.00 O ATOM 592 CB ALA A 41 2.170 -3.568 3.502 1.00 0.00 C ATOM 0 H ALA A 41 2.955 -1.804 5.027 1.00 0.00 H new ATOM 0 HA ALA A 41 2.994 -4.615 5.176 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.015 -4.469 2.908 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.251 -3.321 4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.442 -2.742 2.844 1.00 0.00 H new ATOM 598 N LEU A 42 5.074 -3.353 2.930 1.00 0.00 N ATOM 599 CA LEU A 42 6.292 -3.637 2.179 1.00 0.00 C ATOM 600 C LEU A 42 7.285 -4.424 3.027 1.00 0.00 C ATOM 601 O LEU A 42 7.728 -5.505 2.641 1.00 0.00 O ATOM 602 CB LEU A 42 6.933 -2.334 1.699 1.00 0.00 C ATOM 603 CG LEU A 42 6.309 -1.695 0.458 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.775 -0.255 0.306 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.652 -2.502 -0.786 1.00 0.00 C ATOM 0 H LEU A 42 4.663 -2.439 2.738 1.00 0.00 H new ATOM 0 HA LEU A 42 6.023 -4.243 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.893 -1.611 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.986 -2.525 1.494 1.00 0.00 H new ATOM 0 HG LEU A 42 5.226 -1.693 0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.320 0.183 -0.583 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.479 0.318 1.185 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.860 -0.232 0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.200 -2.033 -1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.734 -2.535 -0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.268 -3.516 -0.679 1.00 0.00 H new ATOM 617 N LYS A 43 7.630 -3.874 4.187 1.00 0.00 N ATOM 618 CA LYS A 43 8.568 -4.525 5.094 1.00 0.00 C ATOM 619 C LYS A 43 8.250 -6.011 5.231 1.00 0.00 C ATOM 620 O LYS A 43 9.147 -6.853 5.197 1.00 0.00 O ATOM 621 CB LYS A 43 8.529 -3.855 6.469 1.00 0.00 C ATOM 622 CG LYS A 43 9.174 -2.480 6.495 1.00 0.00 C ATOM 623 CD LYS A 43 9.235 -1.919 7.905 1.00 0.00 C ATOM 624 CE LYS A 43 10.388 -2.520 8.695 1.00 0.00 C ATOM 625 NZ LYS A 43 10.004 -3.802 9.348 1.00 0.00 N ATOM 0 H LYS A 43 7.274 -2.979 4.521 1.00 0.00 H new ATOM 0 HA LYS A 43 9.569 -4.423 4.676 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.491 -3.766 6.791 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.033 -4.497 7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 43 10.181 -2.542 6.083 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.610 -1.800 5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.348 -0.836 7.862 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.296 -2.122 8.419 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.234 -2.691 8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.717 -1.810 9.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.257 -3.768 10.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.978 -3.946 9.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.508 -4.589 8.891 1.00 0.00 H new ATOM 639 N SER A 44 6.968 -6.325 5.386 1.00 0.00 N ATOM 640 CA SER A 44 6.532 -7.709 5.531 1.00 0.00 C ATOM 641 C SER A 44 6.417 -8.388 4.169 1.00 0.00 C ATOM 642 O SER A 44 6.357 -9.613 4.077 1.00 0.00 O ATOM 643 CB SER A 44 5.188 -7.769 6.258 1.00 0.00 C ATOM 644 OG SER A 44 5.347 -7.529 7.646 1.00 0.00 O ATOM 0 H SER A 44 6.213 -5.640 5.414 1.00 0.00 H new ATOM 0 HA SER A 44 7.280 -8.240 6.120 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.508 -7.030 5.834 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.732 -8.747 6.105 1.00 0.00 H new ATOM 0 HG SER A 44 4.473 -7.571 8.087 1.00 0.00 H new ATOM 650 N ASN A 45 6.388 -7.581 3.113 1.00 0.00 N ATOM 651 CA ASN A 45 6.279 -8.102 1.756 1.00 0.00 C ATOM 652 C ASN A 45 7.644 -8.130 1.073 1.00 0.00 C ATOM 653 O ASN A 45 7.748 -7.928 -0.136 1.00 0.00 O ATOM 654 CB ASN A 45 5.304 -7.253 0.937 1.00 0.00 C ATOM 655 CG ASN A 45 3.856 -7.593 1.230 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.268 -8.463 0.587 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.272 -6.906 2.205 1.00 0.00 N ATOM 0 H ASN A 45 6.438 -6.564 3.172 1.00 0.00 H new ATOM 0 HA ASN A 45 5.900 -9.122 1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.477 -6.198 1.150 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.501 -7.400 -0.125 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.298 -7.091 2.447 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.797 -6.194 2.712 1.00 0.00 H new ATOM 664 N ASN A 46 8.687 -8.382 1.857 1.00 0.00 N ATOM 665 CA ASN A 46 10.045 -8.436 1.329 1.00 0.00 C ATOM 666 C ASN A 46 10.325 -7.239 0.426 1.00 0.00 C ATOM 667 O ASN A 46 11.033 -7.355 -0.574 1.00 0.00 O ATOM 668 CB ASN A 46 10.261 -9.736 0.553 1.00 0.00 C ATOM 669 CG ASN A 46 10.168 -10.962 1.441 1.00 0.00 C ATOM 670 OD1 ASN A 46 9.247 -11.090 2.247 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.126 -11.871 1.296 1.00 0.00 N ATOM 0 H ASN A 46 8.618 -8.552 2.860 1.00 0.00 H new ATOM 0 HA ASN A 46 10.737 -8.404 2.170 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.518 -9.809 -0.242 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.240 -9.711 0.074 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.117 -12.717 1.866 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.871 -11.723 0.615 1.00 0.00 H new ATOM 678 N MET A 47 9.765 -6.089 0.786 1.00 0.00 N ATOM 679 CA MET A 47 9.957 -4.869 0.009 1.00 0.00 C ATOM 680 C MET A 47 9.493 -5.064 -1.431 1.00 0.00 C ATOM 681 O MET A 47 10.178 -4.667 -2.373 1.00 0.00 O ATOM 682 CB MET A 47 11.428 -4.451 0.031 1.00 0.00 C ATOM 683 CG MET A 47 11.969 -4.205 1.430 1.00 0.00 C ATOM 684 SD MET A 47 11.766 -2.494 1.962 1.00 0.00 S ATOM 685 CE MET A 47 10.693 -2.705 3.380 1.00 0.00 C ATOM 0 H MET A 47 9.175 -5.976 1.610 1.00 0.00 H new ATOM 0 HA MET A 47 9.356 -4.080 0.462 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.025 -5.226 -0.449 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.548 -3.544 -0.561 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.459 -4.863 2.134 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.027 -4.467 1.458 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.771 -1.832 4.028 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.662 -2.816 3.043 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.992 -3.595 3.933 1.00 0.00 H new ATOM 695 N ASN A 48 8.325 -5.678 -1.594 1.00 0.00 N ATOM 696 CA ASN A 48 7.771 -5.926 -2.920 1.00 0.00 C ATOM 697 C ASN A 48 6.542 -5.057 -3.167 1.00 0.00 C ATOM 698 O ASN A 48 5.896 -4.593 -2.226 1.00 0.00 O ATOM 699 CB ASN A 48 7.403 -7.404 -3.074 1.00 0.00 C ATOM 700 CG ASN A 48 7.338 -7.835 -4.526 1.00 0.00 C ATOM 701 OD1 ASN A 48 6.542 -7.311 -5.306 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.177 -8.795 -4.897 1.00 0.00 N ATOM 0 H ASN A 48 7.745 -6.013 -0.825 1.00 0.00 H new ATOM 0 HA ASN A 48 8.531 -5.669 -3.658 1.00 0.00 H new ATOM 0 HB2 ASN A 48 8.137 -8.015 -2.549 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.439 -7.587 -2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.179 -9.126 -5.862 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.820 -9.201 -4.217 1.00 0.00 H new ATOM 709 N LEU A 49 6.223 -4.840 -4.438 1.00 0.00 N ATOM 710 CA LEU A 49 5.070 -4.027 -4.810 1.00 0.00 C ATOM 711 C LEU A 49 3.839 -4.898 -5.035 1.00 0.00 C ATOM 712 O LEU A 49 2.758 -4.607 -4.522 1.00 0.00 O ATOM 713 CB LEU A 49 5.377 -3.220 -6.074 1.00 0.00 C ATOM 714 CG LEU A 49 4.631 -1.894 -6.221 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.076 -0.909 -5.151 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.849 -1.310 -7.609 1.00 0.00 C ATOM 0 H LEU A 49 6.747 -5.216 -5.229 1.00 0.00 H new ATOM 0 HA LEU A 49 4.861 -3.340 -3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.448 -3.016 -6.100 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.149 -3.840 -6.941 1.00 0.00 H new ATOM 0 HG LEU A 49 3.565 -2.083 -6.091 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.534 0.029 -5.272 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.867 -1.324 -4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.146 -0.725 -5.248 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.310 -0.366 -7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.913 -1.136 -7.768 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.480 -2.009 -8.360 1.00 0.00 H new ATOM 728 N ASP A 50 4.010 -5.968 -5.803 1.00 0.00 N ATOM 729 CA ASP A 50 2.913 -6.885 -6.093 1.00 0.00 C ATOM 730 C ASP A 50 2.430 -7.574 -4.821 1.00 0.00 C ATOM 731 O ASP A 50 1.234 -7.804 -4.645 1.00 0.00 O ATOM 732 CB ASP A 50 3.352 -7.930 -7.120 1.00 0.00 C ATOM 733 CG ASP A 50 3.425 -7.366 -8.525 1.00 0.00 C ATOM 734 OD1 ASP A 50 2.740 -6.358 -8.796 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.167 -7.933 -9.355 1.00 0.00 O ATOM 0 H ASP A 50 4.898 -6.222 -6.236 1.00 0.00 H new ATOM 0 HA ASP A 50 2.087 -6.306 -6.506 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.329 -8.324 -6.839 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.654 -8.767 -7.103 1.00 0.00 H new ATOM 740 N GLN A 51 3.369 -7.902 -3.939 1.00 0.00 N ATOM 741 CA GLN A 51 3.038 -8.567 -2.684 1.00 0.00 C ATOM 742 C GLN A 51 2.485 -7.572 -1.670 1.00 0.00 C ATOM 743 O GLN A 51 1.521 -7.863 -0.962 1.00 0.00 O ATOM 744 CB GLN A 51 4.273 -9.264 -2.111 1.00 0.00 C ATOM 745 CG GLN A 51 5.043 -10.079 -3.138 1.00 0.00 C ATOM 746 CD GLN A 51 4.518 -11.496 -3.271 1.00 0.00 C ATOM 747 OE1 GLN A 51 4.746 -12.338 -2.403 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.811 -11.765 -4.362 1.00 0.00 N ATOM 0 H GLN A 51 4.364 -7.718 -4.070 1.00 0.00 H new ATOM 0 HA GLN A 51 2.270 -9.313 -2.889 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.937 -8.514 -1.683 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.965 -9.919 -1.296 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.987 -9.582 -4.107 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.096 -10.110 -2.856 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.647 -11.036 -5.056 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.432 -12.701 -4.506 1.00 0.00 H new ATOM 757 N ALA A 52 3.102 -6.396 -1.605 1.00 0.00 N ATOM 758 CA ALA A 52 2.670 -5.357 -0.678 1.00 0.00 C ATOM 759 C ALA A 52 1.257 -4.886 -1.002 1.00 0.00 C ATOM 760 O ALA A 52 0.387 -4.857 -0.132 1.00 0.00 O ATOM 761 CB ALA A 52 3.640 -4.185 -0.710 1.00 0.00 C ATOM 0 H ALA A 52 3.902 -6.139 -2.183 1.00 0.00 H new ATOM 0 HA ALA A 52 2.662 -5.780 0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 52 3.305 -3.417 -0.013 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.634 -4.527 -0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.676 -3.770 -1.717 1.00 0.00 H new ATOM 767 N MET A 53 1.035 -4.516 -2.259 1.00 0.00 N ATOM 768 CA MET A 53 -0.274 -4.046 -2.698 1.00 0.00 C ATOM 769 C MET A 53 -1.372 -5.014 -2.266 1.00 0.00 C ATOM 770 O MET A 53 -2.302 -4.635 -1.555 1.00 0.00 O ATOM 771 CB MET A 53 -0.296 -3.876 -4.218 1.00 0.00 C ATOM 772 CG MET A 53 0.293 -2.557 -4.691 1.00 0.00 C ATOM 773 SD MET A 53 0.983 -2.661 -6.353 1.00 0.00 S ATOM 774 CE MET A 53 -0.368 -3.441 -7.233 1.00 0.00 C ATOM 0 H MET A 53 1.745 -4.533 -2.992 1.00 0.00 H new ATOM 0 HA MET A 53 -0.461 -3.080 -2.230 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.258 -4.696 -4.675 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.325 -3.951 -4.569 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.481 -1.790 -4.671 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.072 -2.242 -3.997 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.177 -3.398 -8.305 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.452 -4.482 -6.921 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.298 -2.919 -7.009 1.00 0.00 H new ATOM 784 N SER A 54 -1.257 -6.264 -2.702 1.00 0.00 N ATOM 785 CA SER A 54 -2.242 -7.285 -2.364 1.00 0.00 C ATOM 786 C SER A 54 -2.504 -7.311 -0.861 1.00 0.00 C ATOM 787 O SER A 54 -3.599 -7.655 -0.417 1.00 0.00 O ATOM 788 CB SER A 54 -1.764 -8.660 -2.833 1.00 0.00 C ATOM 789 OG SER A 54 -2.793 -9.627 -2.712 1.00 0.00 O ATOM 0 H SER A 54 -0.492 -6.594 -3.290 1.00 0.00 H new ATOM 0 HA SER A 54 -3.173 -7.039 -2.874 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.437 -8.600 -3.871 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.900 -8.968 -2.244 1.00 0.00 H new ATOM 0 HG SER A 54 -2.462 -10.497 -3.020 1.00 0.00 H new ATOM 795 N ALA A 55 -1.491 -6.943 -0.084 1.00 0.00 N ATOM 796 CA ALA A 55 -1.611 -6.922 1.369 1.00 0.00 C ATOM 797 C ALA A 55 -2.547 -5.808 1.826 1.00 0.00 C ATOM 798 O ALA A 55 -3.264 -5.953 2.817 1.00 0.00 O ATOM 799 CB ALA A 55 -0.241 -6.758 2.009 1.00 0.00 C ATOM 0 H ALA A 55 -0.578 -6.655 -0.436 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.037 -7.873 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.346 -6.744 3.094 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.399 -7.591 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.207 -5.822 1.675 1.00 0.00 H new ATOM 805 N LEU A 56 -2.535 -4.696 1.099 1.00 0.00 N ATOM 806 CA LEU A 56 -3.383 -3.556 1.430 1.00 0.00 C ATOM 807 C LEU A 56 -4.770 -3.713 0.816 1.00 0.00 C ATOM 808 O LEU A 56 -5.782 -3.642 1.514 1.00 0.00 O ATOM 809 CB LEU A 56 -2.740 -2.258 0.941 1.00 0.00 C ATOM 810 CG LEU A 56 -1.267 -2.060 1.303 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.706 -0.831 0.605 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.100 -1.942 2.811 1.00 0.00 C ATOM 0 H LEU A 56 -1.947 -4.560 0.276 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.488 -3.516 2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.836 -2.215 -0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.308 -1.420 1.345 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.709 -2.932 0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.343 -0.706 0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.791 -0.955 -0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.267 0.051 0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.046 -1.802 3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.672 -1.088 3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.463 -2.852 3.290 1.00 0.00 H new ATOM 824 N LEU A 57 -4.810 -3.929 -0.494 1.00 0.00 N ATOM 825 CA LEU A 57 -6.074 -4.098 -1.204 1.00 0.00 C ATOM 826 C LEU A 57 -6.976 -5.092 -0.479 1.00 0.00 C ATOM 827 O LEU A 57 -8.161 -4.832 -0.274 1.00 0.00 O ATOM 828 CB LEU A 57 -5.818 -4.574 -2.635 1.00 0.00 C ATOM 829 CG LEU A 57 -5.520 -3.482 -3.663 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.872 -4.077 -4.903 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.794 -2.735 -4.031 1.00 0.00 C ATOM 0 H LEU A 57 -3.982 -3.991 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.578 -3.132 -1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.979 -5.270 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.691 -5.134 -2.972 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.821 -2.773 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.668 -3.284 -5.623 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.938 -4.566 -4.626 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.545 -4.808 -5.350 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.564 -1.961 -4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.515 -3.433 -4.455 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.217 -2.275 -3.138 1.00 0.00 H new ATOM 843 N GLU A 58 -6.406 -6.229 -0.093 1.00 0.00 N ATOM 844 CA GLU A 58 -7.159 -7.260 0.611 1.00 0.00 C ATOM 845 C GLU A 58 -8.060 -6.644 1.677 1.00 0.00 C ATOM 846 O GLU A 58 -9.282 -6.790 1.635 1.00 0.00 O ATOM 847 CB GLU A 58 -6.206 -8.270 1.254 1.00 0.00 C ATOM 848 CG GLU A 58 -5.856 -9.439 0.348 1.00 0.00 C ATOM 849 CD GLU A 58 -6.983 -10.447 0.235 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.801 -10.530 1.175 1.00 0.00 O ATOM 851 OE2 GLU A 58 -7.047 -11.153 -0.793 1.00 0.00 O ATOM 0 H GLU A 58 -5.426 -6.459 -0.256 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.786 -7.776 -0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.288 -7.758 1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.659 -8.653 2.169 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.609 -9.063 -0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.965 -9.937 0.731 1.00 0.00 H new