USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 410 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 28 GLN :FLIP amide:sc= -4.67! C(o=-5.3!,f=-4.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00749) USER MOD Single : A 32 MET CE :methyl -171:sc= -4.7! (180deg=-5.08!) USER MOD Single : A 44 GLN : amide:sc= -0.019 X(o=-0.019,f=-0.0057) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 HIS : no HD1:sc= -7.46! C(o=-7.5!,f=-9.6!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot -167:sc= -5.37! USER MOD Single : A 58 THR OG1 : rot -162:sc= -1.2! USER MOD Single : A 63 GLN : amide:sc= -0.0265 X(o=-0.027,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl -172:sc= -5.31 (180deg=-5.57!) USER MOD Single : A 70 HIS :FLIP no HE2:sc= -0.129 F(o=-0.96,f=-0.13) USER MOD Single : A 71 ASN : amide:sc= 0.803 K(o=0.8,f=-0.41) USER MOD Single : A 72 ASN :FLIP amide:sc= -3.26 F(o=-5.8!,f=-3.3) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 326 N THR A 25 3.502 -4.341 -2.117 1.00 0.00 N ATOM 327 CA THR A 25 3.016 -5.272 -1.113 1.00 0.00 C ATOM 328 C THR A 25 2.315 -4.519 0.019 1.00 0.00 C ATOM 329 O THR A 25 2.543 -3.325 0.210 1.00 0.00 O ATOM 330 CB THR A 25 4.201 -6.116 -0.638 1.00 0.00 C ATOM 331 OG1 THR A 25 3.631 -7.013 0.310 1.00 0.00 O ATOM 332 CG2 THR A 25 5.209 -5.303 0.177 1.00 0.00 C ATOM 0 HA THR A 25 2.265 -5.944 -1.528 1.00 0.00 H new ATOM 0 HB THR A 25 4.702 -6.556 -1.500 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.330 -7.599 0.667 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.030 -5.949 0.489 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.600 -4.490 -0.435 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.717 -4.890 1.058 1.00 0.00 H new ATOM 340 N ALA A 26 1.475 -5.247 0.740 1.00 0.00 N ATOM 341 CA ALA A 26 0.739 -4.662 1.848 1.00 0.00 C ATOM 342 C ALA A 26 1.650 -3.696 2.607 1.00 0.00 C ATOM 343 O ALA A 26 1.321 -2.522 2.767 1.00 0.00 O ATOM 344 CB ALA A 26 0.194 -5.776 2.744 1.00 0.00 C ATOM 0 H ALA A 26 1.288 -6.237 0.579 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.114 -4.091 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.358 -5.337 3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.471 -6.416 2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.022 -6.369 3.132 1.00 0.00 H new ATOM 350 N GLU A 27 2.779 -4.227 3.055 1.00 0.00 N ATOM 351 CA GLU A 27 3.741 -3.426 3.794 1.00 0.00 C ATOM 352 C GLU A 27 3.952 -2.078 3.102 1.00 0.00 C ATOM 353 O GLU A 27 3.827 -1.028 3.730 1.00 0.00 O ATOM 354 CB GLU A 27 5.066 -4.173 3.956 1.00 0.00 C ATOM 355 CG GLU A 27 5.495 -4.216 5.424 1.00 0.00 C ATOM 356 CD GLU A 27 4.424 -4.884 6.289 1.00 0.00 C ATOM 357 OE1 GLU A 27 3.882 -5.912 5.828 1.00 0.00 O ATOM 358 OE2 GLU A 27 4.171 -4.351 7.391 1.00 0.00 O ATOM 0 H GLU A 27 3.049 -5.201 2.921 1.00 0.00 H new ATOM 0 HA GLU A 27 3.342 -3.241 4.791 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.964 -5.188 3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.838 -3.684 3.362 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.434 -4.761 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.678 -3.203 5.783 1.00 0.00 H new ATOM 365 N GLN A 28 4.269 -2.151 1.817 1.00 0.00 N ATOM 366 CA GLN A 28 4.498 -0.950 1.033 1.00 0.00 C ATOM 367 C GLN A 28 3.216 -0.119 0.947 1.00 0.00 C ATOM 368 O GLN A 28 3.234 1.084 1.202 1.00 0.00 O ATOM 369 CB GLN A 28 5.022 -1.297 -0.362 1.00 0.00 C ATOM 370 CG GLN A 28 6.469 -1.791 -0.297 1.00 0.00 C ATOM 371 CD GLN A 28 7.084 -1.871 -1.695 1.00 0.00 C ATOM 372 OE1 GLN A 28 8.372 -2.203 -1.702 1.00 0.00 O flip ATOM 373 NE2 GLN A 28 6.433 -1.646 -2.702 1.00 0.00 N flip ATOM 0 H GLN A 28 4.373 -3.024 1.300 1.00 0.00 H new ATOM 0 HA GLN A 28 5.261 -0.353 1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.392 -2.065 -0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.962 -0.419 -1.006 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.059 -1.119 0.326 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.501 -2.773 0.175 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.447 -1.396 -2.627 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.875 -1.708 -3.619 1.00 0.00 H new ATOM 382 N LYS A 29 2.135 -0.794 0.586 1.00 0.00 N ATOM 383 CA LYS A 29 0.847 -0.134 0.462 1.00 0.00 C ATOM 384 C LYS A 29 0.554 0.648 1.744 1.00 0.00 C ATOM 385 O LYS A 29 0.015 1.753 1.693 1.00 0.00 O ATOM 386 CB LYS A 29 -0.241 -1.146 0.097 1.00 0.00 C ATOM 387 CG LYS A 29 -0.106 -1.595 -1.359 1.00 0.00 C ATOM 388 CD LYS A 29 -0.162 -3.120 -1.469 1.00 0.00 C ATOM 389 CE LYS A 29 -1.475 -3.576 -2.110 1.00 0.00 C ATOM 390 NZ LYS A 29 -1.312 -3.726 -3.574 1.00 0.00 N ATOM 0 H LYS A 29 2.125 -1.792 0.375 1.00 0.00 H new ATOM 0 HA LYS A 29 0.866 0.587 -0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.173 -2.012 0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.224 -0.702 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.905 -1.154 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.836 -1.231 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.680 -3.476 -2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.064 -3.563 -0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.789 -4.524 -1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.261 -2.851 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.212 -4.036 -3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.033 -2.813 -3.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.576 -4.434 -3.771 1.00 0.00 H new ATOM 404 N GLU A 30 0.923 0.045 2.865 1.00 0.00 N ATOM 405 CA GLU A 30 0.707 0.671 4.158 1.00 0.00 C ATOM 406 C GLU A 30 1.800 1.705 4.436 1.00 0.00 C ATOM 407 O GLU A 30 1.504 2.852 4.770 1.00 0.00 O ATOM 408 CB GLU A 30 0.648 -0.377 5.271 1.00 0.00 C ATOM 409 CG GLU A 30 -0.480 -1.379 5.022 1.00 0.00 C ATOM 410 CD GLU A 30 -0.588 -2.382 6.173 1.00 0.00 C ATOM 411 OE1 GLU A 30 0.268 -3.292 6.214 1.00 0.00 O ATOM 412 OE2 GLU A 30 -1.523 -2.216 6.985 1.00 0.00 O ATOM 0 H GLU A 30 1.370 -0.871 2.904 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.254 1.184 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.600 -0.904 5.330 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.496 0.116 6.231 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.425 -0.847 4.909 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.299 -1.911 4.088 1.00 0.00 H new ATOM 419 N LYS A 31 3.040 1.264 4.288 1.00 0.00 N ATOM 420 CA LYS A 31 4.178 2.137 4.518 1.00 0.00 C ATOM 421 C LYS A 31 4.041 3.387 3.647 1.00 0.00 C ATOM 422 O LYS A 31 4.250 4.503 4.120 1.00 0.00 O ATOM 423 CB LYS A 31 5.489 1.378 4.302 1.00 0.00 C ATOM 424 CG LYS A 31 6.021 0.816 5.622 1.00 0.00 C ATOM 425 CD LYS A 31 6.196 -0.702 5.541 1.00 0.00 C ATOM 426 CE LYS A 31 7.659 -1.097 5.754 1.00 0.00 C ATOM 427 NZ LYS A 31 7.832 -1.755 7.068 1.00 0.00 N ATOM 0 H LYS A 31 3.282 0.312 4.011 1.00 0.00 H new ATOM 0 HA LYS A 31 4.197 2.471 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.330 0.565 3.594 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.231 2.044 3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.976 1.283 5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.333 1.064 6.430 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.572 -1.184 6.293 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.857 -1.060 4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.980 -1.770 4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.293 -0.212 5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.842 -1.940 7.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.467 -1.134 7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.309 -2.654 7.078 1.00 0.00 H new ATOM 441 N MET A 32 3.690 3.158 2.390 1.00 0.00 N ATOM 442 CA MET A 32 3.523 4.252 1.449 1.00 0.00 C ATOM 443 C MET A 32 2.336 5.135 1.840 1.00 0.00 C ATOM 444 O MET A 32 2.442 6.361 1.836 1.00 0.00 O ATOM 445 CB MET A 32 3.298 3.688 0.045 1.00 0.00 C ATOM 446 CG MET A 32 4.617 3.223 -0.577 1.00 0.00 C ATOM 447 SD MET A 32 4.431 3.046 -2.343 1.00 0.00 S ATOM 448 CE MET A 32 3.269 1.692 -2.398 1.00 0.00 C ATOM 0 H MET A 32 3.517 2.231 2.002 1.00 0.00 H new ATOM 0 HA MET A 32 4.427 4.861 1.465 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.600 2.852 0.092 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.842 4.449 -0.588 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.406 3.942 -0.357 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.920 2.273 -0.138 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.163 1.345 -3.426 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.632 0.875 -1.775 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.301 2.028 -2.027 1.00 0.00 H new ATOM 458 N LEU A 33 1.233 4.478 2.168 1.00 0.00 N ATOM 459 CA LEU A 33 0.028 5.188 2.561 1.00 0.00 C ATOM 460 C LEU A 33 0.394 6.297 3.549 1.00 0.00 C ATOM 461 O LEU A 33 -0.108 7.416 3.446 1.00 0.00 O ATOM 462 CB LEU A 33 -1.020 4.210 3.095 1.00 0.00 C ATOM 463 CG LEU A 33 -2.159 3.858 2.136 1.00 0.00 C ATOM 464 CD1 LEU A 33 -3.235 4.946 2.139 1.00 0.00 C ATOM 465 CD2 LEU A 33 -1.626 3.583 0.729 1.00 0.00 C ATOM 0 H LEU A 33 1.149 3.461 2.170 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.430 5.669 1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.515 3.288 3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.453 4.632 4.002 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.629 2.940 2.487 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.033 4.671 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.644 5.050 3.144 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.796 5.893 1.826 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.456 3.335 0.067 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.115 4.470 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.926 2.748 0.762 1.00 0.00 H new ATOM 477 N ALA A 34 1.265 5.949 4.484 1.00 0.00 N ATOM 478 CA ALA A 34 1.704 6.902 5.490 1.00 0.00 C ATOM 479 C ALA A 34 2.818 7.774 4.908 1.00 0.00 C ATOM 480 O ALA A 34 2.691 8.996 4.854 1.00 0.00 O ATOM 481 CB ALA A 34 2.148 6.149 6.746 1.00 0.00 C ATOM 0 H ALA A 34 1.679 5.020 4.567 1.00 0.00 H new ATOM 0 HA ALA A 34 0.886 7.562 5.778 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.477 6.863 7.501 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.312 5.568 7.136 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.971 5.479 6.497 1.00 0.00 H new ATOM 487 N PHE A 35 3.886 7.112 4.488 1.00 0.00 N ATOM 488 CA PHE A 35 5.022 7.812 3.913 1.00 0.00 C ATOM 489 C PHE A 35 4.562 8.998 3.064 1.00 0.00 C ATOM 490 O PHE A 35 5.009 10.125 3.271 1.00 0.00 O ATOM 491 CB PHE A 35 5.756 6.812 3.016 1.00 0.00 C ATOM 492 CG PHE A 35 7.126 7.296 2.537 1.00 0.00 C ATOM 493 CD1 PHE A 35 8.152 7.418 3.421 1.00 0.00 C ATOM 494 CD2 PHE A 35 7.318 7.603 1.226 1.00 0.00 C ATOM 495 CE1 PHE A 35 9.424 7.866 2.976 1.00 0.00 C ATOM 496 CE2 PHE A 35 8.590 8.051 0.781 1.00 0.00 C ATOM 497 CZ PHE A 35 9.616 8.174 1.665 1.00 0.00 C ATOM 0 H PHE A 35 3.989 6.098 4.534 1.00 0.00 H new ATOM 0 HA PHE A 35 5.664 8.195 4.706 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.882 5.876 3.560 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.135 6.594 2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.999 7.174 4.462 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.503 7.506 0.524 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.239 7.962 3.678 1.00 0.00 H new ATOM 0 HE2 PHE A 35 8.743 8.294 -0.260 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.583 8.516 1.326 1.00 0.00 H new ATOM 507 N ALA A 36 3.675 8.704 2.125 1.00 0.00 N ATOM 508 CA ALA A 36 3.149 9.733 1.243 1.00 0.00 C ATOM 509 C ALA A 36 2.487 10.828 2.082 1.00 0.00 C ATOM 510 O ALA A 36 2.905 11.984 2.042 1.00 0.00 O ATOM 511 CB ALA A 36 2.182 9.101 0.241 1.00 0.00 C ATOM 0 H ALA A 36 3.307 7.768 1.955 1.00 0.00 H new ATOM 0 HA ALA A 36 3.953 10.197 0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.788 9.873 -0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.709 8.351 -0.350 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.360 8.628 0.778 1.00 0.00 H new ATOM 517 N GLU A 37 1.465 10.424 2.822 1.00 0.00 N ATOM 518 CA GLU A 37 0.740 11.357 3.669 1.00 0.00 C ATOM 519 C GLU A 37 1.712 12.325 4.345 1.00 0.00 C ATOM 520 O GLU A 37 1.378 13.487 4.574 1.00 0.00 O ATOM 521 CB GLU A 37 -0.104 10.613 4.707 1.00 0.00 C ATOM 522 CG GLU A 37 -1.562 10.512 4.257 1.00 0.00 C ATOM 523 CD GLU A 37 -2.217 11.894 4.206 1.00 0.00 C ATOM 524 OE1 GLU A 37 -1.902 12.705 5.104 1.00 0.00 O ATOM 525 OE2 GLU A 37 -3.018 12.109 3.270 1.00 0.00 O ATOM 0 H GLU A 37 1.122 9.464 2.853 1.00 0.00 H new ATOM 0 HA GLU A 37 0.060 11.934 3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.302 9.614 4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.050 11.132 5.664 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.611 10.046 3.273 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.114 9.869 4.942 1.00 0.00 H new ATOM 532 N ARG A 38 2.896 11.811 4.646 1.00 0.00 N ATOM 533 CA ARG A 38 3.919 12.616 5.292 1.00 0.00 C ATOM 534 C ARG A 38 4.526 13.604 4.293 1.00 0.00 C ATOM 535 O ARG A 38 4.553 14.808 4.544 1.00 0.00 O ATOM 536 CB ARG A 38 5.030 11.736 5.867 1.00 0.00 C ATOM 537 CG ARG A 38 4.476 10.391 6.339 1.00 0.00 C ATOM 538 CD ARG A 38 5.154 9.942 7.635 1.00 0.00 C ATOM 539 NE ARG A 38 4.563 8.668 8.101 1.00 0.00 N ATOM 540 CZ ARG A 38 4.991 7.988 9.173 1.00 0.00 C ATOM 541 NH1 ARG A 38 6.016 8.457 9.898 1.00 0.00 N ATOM 542 NH2 ARG A 38 4.394 6.840 9.521 1.00 0.00 N ATOM 0 H ARG A 38 3.169 10.847 4.454 1.00 0.00 H new ATOM 0 HA ARG A 38 3.445 13.163 6.107 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.797 11.572 5.110 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.510 12.248 6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.400 10.472 6.496 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.629 9.639 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.224 9.817 7.471 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.036 10.709 8.401 1.00 0.00 H new ATOM 0 HE ARG A 38 3.780 8.283 7.573 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.470 9.331 9.634 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.342 7.940 10.714 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.613 6.484 8.970 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.720 6.323 10.337 1.00 0.00 H new ATOM 556 N LEU A 39 4.997 13.059 3.182 1.00 0.00 N ATOM 557 CA LEU A 39 5.602 13.877 2.144 1.00 0.00 C ATOM 558 C LEU A 39 4.515 14.704 1.455 1.00 0.00 C ATOM 559 O LEU A 39 4.816 15.585 0.652 1.00 0.00 O ATOM 560 CB LEU A 39 6.416 13.008 1.183 1.00 0.00 C ATOM 561 CG LEU A 39 7.179 11.842 1.815 1.00 0.00 C ATOM 562 CD1 LEU A 39 6.826 10.521 1.130 1.00 0.00 C ATOM 563 CD2 LEU A 39 8.686 12.106 1.811 1.00 0.00 C ATOM 0 H LEU A 39 4.972 12.060 2.977 1.00 0.00 H new ATOM 0 HA LEU A 39 6.312 14.581 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.741 12.607 0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.132 13.646 0.665 1.00 0.00 H new ATOM 0 HG LEU A 39 6.871 11.757 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.382 9.709 1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.757 10.334 1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.087 10.578 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.204 11.262 2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.030 12.233 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.898 13.011 2.380 1.00 0.00 H new ATOM 575 N GLY A 40 3.273 14.391 1.795 1.00 0.00 N ATOM 576 CA GLY A 40 2.140 15.094 1.219 1.00 0.00 C ATOM 577 C GLY A 40 1.848 14.596 -0.198 1.00 0.00 C ATOM 578 O GLY A 40 1.275 15.322 -1.009 1.00 0.00 O ATOM 0 H GLY A 40 3.027 13.660 2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.261 14.950 1.847 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.345 16.164 1.197 1.00 0.00 H new ATOM 582 N TRP A 41 2.255 13.361 -0.452 1.00 0.00 N ATOM 583 CA TRP A 41 2.044 12.757 -1.757 1.00 0.00 C ATOM 584 C TRP A 41 2.914 13.504 -2.770 1.00 0.00 C ATOM 585 O TRP A 41 2.579 13.572 -3.951 1.00 0.00 O ATOM 586 CB TRP A 41 0.560 12.758 -2.129 1.00 0.00 C ATOM 587 CG TRP A 41 -0.309 11.885 -1.222 1.00 0.00 C ATOM 588 CD1 TRP A 41 -1.048 12.266 -0.171 1.00 0.00 C ATOM 589 CD2 TRP A 41 -0.502 10.459 -1.329 1.00 0.00 C ATOM 590 NE1 TRP A 41 -1.699 11.195 0.405 1.00 0.00 N ATOM 591 CE2 TRP A 41 -1.357 10.061 -0.322 1.00 0.00 C ATOM 592 CE3 TRP A 41 0.029 9.536 -2.247 1.00 0.00 C ATOM 593 CZ2 TRP A 41 -1.757 8.732 -0.137 1.00 0.00 C ATOM 594 CZ3 TRP A 41 -0.380 8.212 -2.048 1.00 0.00 C ATOM 595 CH2 TRP A 41 -1.240 7.795 -1.039 1.00 0.00 C ATOM 0 H TRP A 41 2.730 12.762 0.224 1.00 0.00 H new ATOM 0 HA TRP A 41 2.341 11.708 -1.749 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.188 13.782 -2.095 1.00 0.00 H new ATOM 0 HB3 TRP A 41 0.454 12.414 -3.158 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.124 13.284 0.181 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.318 11.229 1.215 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.699 9.825 -3.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.428 8.445 0.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -0.001 7.462 -2.726 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.508 6.753 -0.951 1.00 0.00 H new ATOM 606 N ARG A 42 4.016 14.046 -2.270 1.00 0.00 N ATOM 607 CA ARG A 42 4.937 14.785 -3.117 1.00 0.00 C ATOM 608 C ARG A 42 6.376 14.582 -2.639 1.00 0.00 C ATOM 609 O ARG A 42 6.664 14.716 -1.451 1.00 0.00 O ATOM 610 CB ARG A 42 4.611 16.280 -3.111 1.00 0.00 C ATOM 611 CG ARG A 42 4.591 16.831 -1.684 1.00 0.00 C ATOM 612 CD ARG A 42 4.411 18.351 -1.686 1.00 0.00 C ATOM 613 NE ARG A 42 4.253 18.843 -0.299 1.00 0.00 N ATOM 614 CZ ARG A 42 3.092 18.845 0.370 1.00 0.00 C ATOM 615 NH1 ARG A 42 1.980 18.380 -0.216 1.00 0.00 N ATOM 616 NH2 ARG A 42 3.042 19.311 1.625 1.00 0.00 N ATOM 0 H ARG A 42 4.291 13.988 -1.290 1.00 0.00 H new ATOM 0 HA ARG A 42 4.831 14.405 -4.133 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.351 16.819 -3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.643 16.447 -3.583 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.781 16.366 -1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.521 16.572 -1.177 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.273 18.827 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.537 18.621 -2.278 1.00 0.00 H new ATOM 0 HE ARG A 42 5.080 19.203 0.177 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.017 18.025 -1.171 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.096 18.382 0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.888 19.665 2.072 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.158 19.312 2.134 1.00 0.00 H new ATOM 630 N ILE A 43 7.241 14.262 -3.590 1.00 0.00 N ATOM 631 CA ILE A 43 8.644 14.039 -3.281 1.00 0.00 C ATOM 632 C ILE A 43 9.476 15.190 -3.850 1.00 0.00 C ATOM 633 O ILE A 43 9.340 15.539 -5.022 1.00 0.00 O ATOM 634 CB ILE A 43 9.087 12.659 -3.771 1.00 0.00 C ATOM 635 CG1 ILE A 43 8.354 11.548 -3.017 1.00 0.00 C ATOM 636 CG2 ILE A 43 10.607 12.508 -3.679 1.00 0.00 C ATOM 637 CD1 ILE A 43 8.666 10.178 -3.620 1.00 0.00 C ATOM 0 H ILE A 43 6.998 14.152 -4.575 1.00 0.00 H new ATOM 0 HA ILE A 43 8.801 14.035 -2.202 1.00 0.00 H new ATOM 0 HB ILE A 43 8.817 12.566 -4.823 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.646 11.562 -1.967 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.280 11.728 -3.051 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.896 11.519 -4.033 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.086 13.269 -4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 43 10.923 12.629 -2.643 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.132 9.406 -3.065 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.350 10.159 -4.663 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.738 9.991 -3.562 1.00 0.00 H new ATOM 649 N GLN A 44 10.319 15.749 -2.994 1.00 0.00 N ATOM 650 CA GLN A 44 11.173 16.853 -3.396 1.00 0.00 C ATOM 651 C GLN A 44 12.645 16.476 -3.222 1.00 0.00 C ATOM 652 O GLN A 44 12.965 15.324 -2.933 1.00 0.00 O ATOM 653 CB GLN A 44 10.835 18.122 -2.611 1.00 0.00 C ATOM 654 CG GLN A 44 9.385 18.546 -2.852 1.00 0.00 C ATOM 655 CD GLN A 44 9.275 20.066 -2.992 1.00 0.00 C ATOM 656 OE1 GLN A 44 9.802 20.671 -3.911 1.00 0.00 O ATOM 657 NE2 GLN A 44 8.562 20.647 -2.031 1.00 0.00 N ATOM 0 H GLN A 44 10.429 15.457 -2.023 1.00 0.00 H new ATOM 0 HA GLN A 44 10.994 17.060 -4.451 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.995 17.949 -1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.507 18.927 -2.908 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.007 18.066 -3.754 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.761 18.207 -2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.148 20.081 -1.290 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.430 21.658 -2.035 1.00 0.00 H new ATOM 666 N LYS A 45 13.503 17.469 -3.406 1.00 0.00 N ATOM 667 CA LYS A 45 14.934 17.256 -3.273 1.00 0.00 C ATOM 668 C LYS A 45 15.260 16.900 -1.821 1.00 0.00 C ATOM 669 O LYS A 45 16.186 16.135 -1.558 1.00 0.00 O ATOM 670 CB LYS A 45 15.707 18.468 -3.796 1.00 0.00 C ATOM 671 CG LYS A 45 17.207 18.319 -3.530 1.00 0.00 C ATOM 672 CD LYS A 45 17.844 19.673 -3.210 1.00 0.00 C ATOM 673 CE LYS A 45 18.711 19.587 -1.952 1.00 0.00 C ATOM 674 NZ LYS A 45 20.023 18.978 -2.267 1.00 0.00 N ATOM 0 H LYS A 45 13.234 18.423 -3.646 1.00 0.00 H new ATOM 0 HA LYS A 45 15.252 16.414 -3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 45 15.533 18.580 -4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.337 19.374 -3.316 1.00 0.00 H new ATOM 0 HG2 LYS A 45 17.366 17.633 -2.698 1.00 0.00 H new ATOM 0 HG3 LYS A 45 17.693 17.881 -4.402 1.00 0.00 H new ATOM 0 HD2 LYS A 45 18.452 20.001 -4.053 1.00 0.00 H new ATOM 0 HD3 LYS A 45 17.064 20.421 -3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 45 18.857 20.583 -1.535 1.00 0.00 H new ATOM 0 HE3 LYS A 45 18.202 18.995 -1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 20.599 18.927 -1.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 19.879 18.019 -2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 20.514 19.559 -2.976 1.00 0.00 H new ATOM 688 N HIS A 46 14.479 17.472 -0.915 1.00 0.00 N ATOM 689 CA HIS A 46 14.673 17.224 0.503 1.00 0.00 C ATOM 690 C HIS A 46 14.214 15.804 0.843 1.00 0.00 C ATOM 691 O HIS A 46 14.768 15.167 1.738 1.00 0.00 O ATOM 692 CB HIS A 46 13.968 18.292 1.342 1.00 0.00 C ATOM 693 CG HIS A 46 12.463 18.168 1.355 1.00 0.00 C ATOM 694 ND1 HIS A 46 11.644 18.896 0.509 1.00 0.00 N ATOM 695 CD2 HIS A 46 11.638 17.395 2.117 1.00 0.00 C ATOM 696 CE1 HIS A 46 10.386 18.568 0.761 1.00 0.00 C ATOM 697 NE2 HIS A 46 10.384 17.638 1.758 1.00 0.00 N ATOM 0 H HIS A 46 13.711 18.106 -1.136 1.00 0.00 H new ATOM 0 HA HIS A 46 15.733 17.294 0.747 1.00 0.00 H new ATOM 0 HB2 HIS A 46 14.336 18.236 2.367 1.00 0.00 H new ATOM 0 HB3 HIS A 46 14.238 19.276 0.960 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.952 16.702 2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 46 9.514 18.967 0.264 1.00 0.00 H new ATOM 0 HE2 HIS A 46 9.555 17.201 2.161 1.00 0.00 H new ATOM 705 N ASP A 47 13.208 15.351 0.111 1.00 0.00 N ATOM 706 CA ASP A 47 12.668 14.018 0.324 1.00 0.00 C ATOM 707 C ASP A 47 13.414 13.023 -0.566 1.00 0.00 C ATOM 708 O ASP A 47 12.794 12.211 -1.251 1.00 0.00 O ATOM 709 CB ASP A 47 11.184 13.960 -0.041 1.00 0.00 C ATOM 710 CG ASP A 47 10.368 15.187 0.369 1.00 0.00 C ATOM 711 OD1 ASP A 47 9.877 15.184 1.519 1.00 0.00 O ATOM 712 OD2 ASP A 47 10.254 16.101 -0.476 1.00 0.00 O ATOM 0 H ASP A 47 12.752 15.883 -0.631 1.00 0.00 H new ATOM 0 HA ASP A 47 12.789 13.769 1.378 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.096 13.828 -1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.745 13.078 0.426 1.00 0.00 H new ATOM 717 N ASP A 48 14.735 13.117 -0.527 1.00 0.00 N ATOM 718 CA ASP A 48 15.572 12.235 -1.322 1.00 0.00 C ATOM 719 C ASP A 48 15.999 11.038 -0.470 1.00 0.00 C ATOM 720 O ASP A 48 16.000 9.903 -0.944 1.00 0.00 O ATOM 721 CB ASP A 48 16.838 12.953 -1.795 1.00 0.00 C ATOM 722 CG ASP A 48 16.901 13.231 -3.298 1.00 0.00 C ATOM 723 OD1 ASP A 48 16.905 12.240 -4.059 1.00 0.00 O ATOM 724 OD2 ASP A 48 16.943 14.429 -3.652 1.00 0.00 O ATOM 0 H ASP A 48 15.246 13.791 0.043 1.00 0.00 H new ATOM 0 HA ASP A 48 14.994 11.915 -2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.921 13.900 -1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.704 12.353 -1.515 1.00 0.00 H new ATOM 729 N VAL A 49 16.350 11.333 0.773 1.00 0.00 N ATOM 730 CA VAL A 49 16.777 10.295 1.696 1.00 0.00 C ATOM 731 C VAL A 49 15.564 9.465 2.121 1.00 0.00 C ATOM 732 O VAL A 49 15.559 8.245 1.970 1.00 0.00 O ATOM 733 CB VAL A 49 17.518 10.921 2.880 1.00 0.00 C ATOM 734 CG1 VAL A 49 17.963 9.848 3.877 1.00 0.00 C ATOM 735 CG2 VAL A 49 18.709 11.754 2.403 1.00 0.00 C ATOM 0 H VAL A 49 16.347 12.276 1.163 1.00 0.00 H new ATOM 0 HA VAL A 49 17.480 9.618 1.211 1.00 0.00 H new ATOM 0 HB VAL A 49 16.826 11.589 3.393 1.00 0.00 H new ATOM 0 HG11 VAL A 49 18.487 10.319 4.709 1.00 0.00 H new ATOM 0 HG12 VAL A 49 17.089 9.316 4.253 1.00 0.00 H new ATOM 0 HG13 VAL A 49 18.630 9.144 3.380 1.00 0.00 H new ATOM 0 HG21 VAL A 49 19.218 12.187 3.264 1.00 0.00 H new ATOM 0 HG22 VAL A 49 19.402 11.117 1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 49 18.356 12.552 1.750 1.00 0.00 H new ATOM 745 N ALA A 50 14.565 10.161 2.644 1.00 0.00 N ATOM 746 CA ALA A 50 13.349 9.503 3.092 1.00 0.00 C ATOM 747 C ALA A 50 12.877 8.525 2.014 1.00 0.00 C ATOM 748 O ALA A 50 12.342 7.463 2.327 1.00 0.00 O ATOM 749 CB ALA A 50 12.292 10.558 3.426 1.00 0.00 C ATOM 0 H ALA A 50 14.573 11.173 2.768 1.00 0.00 H new ATOM 0 HA ALA A 50 13.535 8.928 4.000 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.380 10.065 3.762 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.665 11.209 4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.077 11.152 2.538 1.00 0.00 H new ATOM 755 N VAL A 51 13.092 8.919 0.768 1.00 0.00 N ATOM 756 CA VAL A 51 12.696 8.090 -0.358 1.00 0.00 C ATOM 757 C VAL A 51 13.593 6.852 -0.415 1.00 0.00 C ATOM 758 O VAL A 51 13.116 5.745 -0.662 1.00 0.00 O ATOM 759 CB VAL A 51 12.726 8.911 -1.649 1.00 0.00 C ATOM 760 CG1 VAL A 51 12.885 8.004 -2.871 1.00 0.00 C ATOM 761 CG2 VAL A 51 11.476 9.784 -1.772 1.00 0.00 C ATOM 0 H VAL A 51 13.535 9.801 0.513 1.00 0.00 H new ATOM 0 HA VAL A 51 11.670 7.742 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 51 13.592 9.571 -1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.903 8.612 -3.775 1.00 0.00 H new ATOM 0 HG12 VAL A 51 13.817 7.445 -2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 51 12.048 7.308 -2.919 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.522 10.357 -2.698 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.589 9.150 -1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.425 10.467 -0.924 1.00 0.00 H new ATOM 771 N GLU A 52 14.878 7.081 -0.185 1.00 0.00 N ATOM 772 CA GLU A 52 15.846 5.998 -0.207 1.00 0.00 C ATOM 773 C GLU A 52 15.680 5.111 1.028 1.00 0.00 C ATOM 774 O GLU A 52 15.818 3.891 0.945 1.00 0.00 O ATOM 775 CB GLU A 52 17.274 6.541 -0.304 1.00 0.00 C ATOM 776 CG GLU A 52 17.532 7.162 -1.678 1.00 0.00 C ATOM 777 CD GLU A 52 18.181 6.150 -2.624 1.00 0.00 C ATOM 778 OE1 GLU A 52 17.705 4.994 -2.633 1.00 0.00 O ATOM 779 OE2 GLU A 52 19.139 6.555 -3.318 1.00 0.00 O ATOM 0 H GLU A 52 15.271 8.000 0.017 1.00 0.00 H new ATOM 0 HA GLU A 52 15.662 5.391 -1.093 1.00 0.00 H new ATOM 0 HB2 GLU A 52 17.436 7.288 0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 52 17.986 5.735 -0.125 1.00 0.00 H new ATOM 0 HG2 GLU A 52 16.592 7.513 -2.105 1.00 0.00 H new ATOM 0 HG3 GLU A 52 18.179 8.033 -1.572 1.00 0.00 H new ATOM 786 N GLN A 53 15.386 5.758 2.147 1.00 0.00 N ATOM 787 CA GLN A 53 15.199 5.043 3.398 1.00 0.00 C ATOM 788 C GLN A 53 14.035 4.057 3.277 1.00 0.00 C ATOM 789 O GLN A 53 13.954 3.092 4.035 1.00 0.00 O ATOM 790 CB GLN A 53 14.976 6.016 4.557 1.00 0.00 C ATOM 791 CG GLN A 53 16.178 6.027 5.503 1.00 0.00 C ATOM 792 CD GLN A 53 15.738 5.811 6.952 1.00 0.00 C ATOM 793 OE1 GLN A 53 15.427 4.710 7.376 1.00 0.00 O ATOM 794 NE2 GLN A 53 15.730 6.920 7.686 1.00 0.00 N ATOM 0 H GLN A 53 15.273 6.770 2.213 1.00 0.00 H new ATOM 0 HA GLN A 53 16.107 4.478 3.611 1.00 0.00 H new ATOM 0 HB2 GLN A 53 14.807 7.020 4.167 1.00 0.00 H new ATOM 0 HB3 GLN A 53 14.079 5.733 5.107 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.881 5.246 5.213 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.704 6.978 5.417 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.002 7.810 7.268 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.452 6.881 8.667 1.00 0.00 H new ATOM 803 N PHE A 54 13.164 4.334 2.318 1.00 0.00 N ATOM 804 CA PHE A 54 12.009 3.483 2.089 1.00 0.00 C ATOM 805 C PHE A 54 12.388 2.255 1.258 1.00 0.00 C ATOM 806 O PHE A 54 12.349 1.130 1.754 1.00 0.00 O ATOM 807 CB PHE A 54 10.988 4.316 1.309 1.00 0.00 C ATOM 808 CG PHE A 54 9.554 3.791 1.404 1.00 0.00 C ATOM 809 CD1 PHE A 54 8.782 4.113 2.476 1.00 0.00 C ATOM 810 CD2 PHE A 54 9.052 3.001 0.417 1.00 0.00 C ATOM 811 CE1 PHE A 54 7.451 3.625 2.564 1.00 0.00 C ATOM 812 CE2 PHE A 54 7.722 2.514 0.505 1.00 0.00 C ATOM 813 CZ PHE A 54 6.949 2.836 1.577 1.00 0.00 C ATOM 0 H PHE A 54 13.235 5.135 1.691 1.00 0.00 H new ATOM 0 HA PHE A 54 11.609 3.135 3.041 1.00 0.00 H new ATOM 0 HB2 PHE A 54 11.014 5.342 1.677 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.284 4.346 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 54 9.181 4.740 3.260 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.666 2.744 -0.434 1.00 0.00 H new ATOM 0 HE1 PHE A 54 6.837 3.881 3.415 1.00 0.00 H new ATOM 0 HE2 PHE A 54 7.323 1.888 -0.279 1.00 0.00 H new ATOM 0 HZ PHE A 54 5.937 2.465 1.644 1.00 0.00 H new ATOM 823 N CYS A 55 12.746 2.513 0.009 1.00 0.00 N ATOM 824 CA CYS A 55 13.132 1.442 -0.894 1.00 0.00 C ATOM 825 C CYS A 55 14.079 0.501 -0.147 1.00 0.00 C ATOM 826 O CYS A 55 13.849 -0.706 -0.099 1.00 0.00 O ATOM 827 CB CYS A 55 13.763 1.986 -2.178 1.00 0.00 C ATOM 828 SG CYS A 55 13.901 0.650 -3.422 1.00 0.00 S ATOM 0 H CYS A 55 12.777 3.447 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 55 12.246 0.890 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.157 2.801 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.749 2.397 -1.963 1.00 0.00 H new ATOM 0 HG CYS A 55 14.674 1.039 -4.393 1.00 0.00 H new ATOM 834 N ALA A 56 15.123 1.089 0.417 1.00 0.00 N ATOM 835 CA ALA A 56 16.106 0.318 1.160 1.00 0.00 C ATOM 836 C ALA A 56 15.384 -0.681 2.067 1.00 0.00 C ATOM 837 O ALA A 56 15.831 -1.816 2.225 1.00 0.00 O ATOM 838 CB ALA A 56 17.014 1.268 1.944 1.00 0.00 C ATOM 0 H ALA A 56 15.310 2.091 0.375 1.00 0.00 H new ATOM 0 HA ALA A 56 16.740 -0.252 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 56 17.751 0.690 2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 56 17.525 1.937 1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.413 1.855 2.639 1.00 0.00 H new ATOM 844 N GLU A 57 14.281 -0.222 2.639 1.00 0.00 N ATOM 845 CA GLU A 57 13.493 -1.061 3.526 1.00 0.00 C ATOM 846 C GLU A 57 12.430 -1.821 2.731 1.00 0.00 C ATOM 847 O GLU A 57 12.555 -3.025 2.513 1.00 0.00 O ATOM 848 CB GLU A 57 12.855 -0.232 4.642 1.00 0.00 C ATOM 849 CG GLU A 57 13.407 -0.638 6.010 1.00 0.00 C ATOM 850 CD GLU A 57 12.560 -1.748 6.636 1.00 0.00 C ATOM 851 OE1 GLU A 57 12.226 -2.694 5.891 1.00 0.00 O ATOM 852 OE2 GLU A 57 12.266 -1.625 7.844 1.00 0.00 O ATOM 0 H GLU A 57 13.914 0.720 2.506 1.00 0.00 H new ATOM 0 HA GLU A 57 14.158 -1.787 3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 57 13.046 0.827 4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.773 -0.367 4.627 1.00 0.00 H new ATOM 0 HG2 GLU A 57 14.437 -0.978 5.904 1.00 0.00 H new ATOM 0 HG3 GLU A 57 13.423 0.228 6.671 1.00 0.00 H new ATOM 859 N THR A 58 11.406 -1.087 2.321 1.00 0.00 N ATOM 860 CA THR A 58 10.321 -1.677 1.555 1.00 0.00 C ATOM 861 C THR A 58 10.872 -2.431 0.343 1.00 0.00 C ATOM 862 O THR A 58 10.564 -3.605 0.145 1.00 0.00 O ATOM 863 CB THR A 58 9.343 -0.560 1.183 1.00 0.00 C ATOM 864 OG1 THR A 58 10.122 0.629 1.279 1.00 0.00 O ATOM 865 CG2 THR A 58 8.244 -0.372 2.230 1.00 0.00 C ATOM 0 H THR A 58 11.305 -0.089 2.505 1.00 0.00 H new ATOM 0 HA THR A 58 9.781 -2.420 2.142 1.00 0.00 H new ATOM 0 HB THR A 58 8.889 -0.781 0.217 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.527 1.406 1.335 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.578 0.432 1.918 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.675 -1.296 2.330 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.695 -0.117 3.189 1.00 0.00 H new ATOM 873 N GLY A 59 11.678 -1.725 -0.436 1.00 0.00 N ATOM 874 CA GLY A 59 12.275 -2.313 -1.624 1.00 0.00 C ATOM 875 C GLY A 59 11.688 -1.698 -2.895 1.00 0.00 C ATOM 876 O GLY A 59 12.014 -2.122 -4.002 1.00 0.00 O ATOM 0 H GLY A 59 11.932 -0.751 -0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 59 13.354 -2.160 -1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.106 -3.390 -1.625 1.00 0.00 H new ATOM 880 N VAL A 60 10.832 -0.706 -2.693 1.00 0.00 N ATOM 881 CA VAL A 60 10.197 -0.028 -3.810 1.00 0.00 C ATOM 882 C VAL A 60 11.084 1.131 -4.270 1.00 0.00 C ATOM 883 O VAL A 60 11.414 2.016 -3.482 1.00 0.00 O ATOM 884 CB VAL A 60 8.787 0.419 -3.417 1.00 0.00 C ATOM 885 CG1 VAL A 60 8.802 1.169 -2.083 1.00 0.00 C ATOM 886 CG2 VAL A 60 8.155 1.272 -4.519 1.00 0.00 C ATOM 0 H VAL A 60 10.564 -0.356 -1.773 1.00 0.00 H new ATOM 0 HA VAL A 60 10.086 -0.707 -4.655 1.00 0.00 H new ATOM 0 HB VAL A 60 8.175 -0.474 -3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.788 1.476 -1.827 1.00 0.00 H new ATOM 0 HG12 VAL A 60 9.192 0.515 -1.303 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.437 2.051 -2.168 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.154 1.576 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 60 8.767 2.158 -4.690 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.093 0.691 -5.439 1.00 0.00 H new ATOM 896 N ARG A 61 11.447 1.087 -5.543 1.00 0.00 N ATOM 897 CA ARG A 61 12.290 2.122 -6.117 1.00 0.00 C ATOM 898 C ARG A 61 11.624 3.491 -5.971 1.00 0.00 C ATOM 899 O ARG A 61 10.467 3.582 -5.562 1.00 0.00 O ATOM 900 CB ARG A 61 12.565 1.850 -7.598 1.00 0.00 C ATOM 901 CG ARG A 61 13.345 0.547 -7.781 1.00 0.00 C ATOM 902 CD ARG A 61 14.272 0.630 -8.995 1.00 0.00 C ATOM 903 NE ARG A 61 15.023 -0.637 -9.145 1.00 0.00 N ATOM 904 CZ ARG A 61 15.682 -0.992 -10.257 1.00 0.00 C ATOM 905 NH1 ARG A 61 15.686 -0.180 -11.322 1.00 0.00 N ATOM 906 NH2 ARG A 61 16.337 -2.161 -10.303 1.00 0.00 N ATOM 0 H ARG A 61 11.173 0.351 -6.194 1.00 0.00 H new ATOM 0 HA ARG A 61 13.237 2.116 -5.577 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.622 1.793 -8.142 1.00 0.00 H new ATOM 0 HB3 ARG A 61 13.130 2.679 -8.025 1.00 0.00 H new ATOM 0 HG2 ARG A 61 13.931 0.340 -6.885 1.00 0.00 H new ATOM 0 HG3 ARG A 61 12.650 -0.283 -7.906 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.689 0.826 -9.895 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.966 1.462 -8.877 1.00 0.00 H new ATOM 0 HE ARG A 61 15.040 -1.280 -8.353 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.187 0.709 -11.287 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.188 -0.451 -12.168 1.00 0.00 H new ATOM 0 HH21 ARG A 61 16.334 -2.780 -9.492 1.00 0.00 H new ATOM 0 HH22 ARG A 61 16.839 -2.432 -11.149 1.00 0.00 H new ATOM 920 N ARG A 62 12.382 4.522 -6.315 1.00 0.00 N ATOM 921 CA ARG A 62 11.879 5.883 -6.227 1.00 0.00 C ATOM 922 C ARG A 62 10.750 6.097 -7.238 1.00 0.00 C ATOM 923 O ARG A 62 9.601 6.310 -6.854 1.00 0.00 O ATOM 924 CB ARG A 62 12.992 6.899 -6.492 1.00 0.00 C ATOM 925 CG ARG A 62 12.425 8.316 -6.598 1.00 0.00 C ATOM 926 CD ARG A 62 13.548 9.356 -6.609 1.00 0.00 C ATOM 927 NE ARG A 62 13.892 9.715 -8.002 1.00 0.00 N ATOM 928 CZ ARG A 62 13.253 10.652 -8.717 1.00 0.00 C ATOM 929 NH1 ARG A 62 12.233 11.329 -8.172 1.00 0.00 N ATOM 930 NH2 ARG A 62 13.634 10.911 -9.975 1.00 0.00 N ATOM 0 H ARG A 62 13.340 4.443 -6.655 1.00 0.00 H new ATOM 0 HA ARG A 62 11.499 6.033 -5.216 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.727 6.857 -5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.513 6.642 -7.414 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.831 8.407 -7.508 1.00 0.00 H new ATOM 0 HG3 ARG A 62 11.755 8.507 -5.760 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.236 10.246 -6.062 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.426 8.960 -6.099 1.00 0.00 H new ATOM 0 HE ARG A 62 14.664 9.218 -8.447 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.944 11.131 -7.214 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.746 12.042 -8.715 1.00 0.00 H new ATOM 0 HH21 ARG A 62 14.410 10.395 -10.389 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.148 11.624 -10.519 1.00 0.00 H new ATOM 944 N GLN A 63 11.118 6.035 -8.509 1.00 0.00 N ATOM 945 CA GLN A 63 10.150 6.220 -9.577 1.00 0.00 C ATOM 946 C GLN A 63 8.878 5.421 -9.286 1.00 0.00 C ATOM 947 O GLN A 63 7.771 5.910 -9.502 1.00 0.00 O ATOM 948 CB GLN A 63 10.746 5.827 -10.931 1.00 0.00 C ATOM 949 CG GLN A 63 10.559 4.332 -11.200 1.00 0.00 C ATOM 950 CD GLN A 63 11.322 3.901 -12.453 1.00 0.00 C ATOM 951 OE1 GLN A 63 11.080 4.373 -13.552 1.00 0.00 O ATOM 952 NE2 GLN A 63 12.256 2.980 -12.228 1.00 0.00 N ATOM 0 H GLN A 63 12.072 5.859 -8.823 1.00 0.00 H new ATOM 0 HA GLN A 63 9.889 7.277 -9.624 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.270 6.405 -11.723 1.00 0.00 H new ATOM 0 HB3 GLN A 63 11.808 6.074 -10.950 1.00 0.00 H new ATOM 0 HG2 GLN A 63 10.908 3.758 -10.342 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.499 4.111 -11.321 1.00 0.00 H new ATOM 0 HE21 GLN A 63 12.407 2.627 -11.283 1.00 0.00 H new ATOM 0 HE22 GLN A 63 12.821 2.627 -13.001 1.00 0.00 H new ATOM 961 N VAL A 64 9.080 4.205 -8.800 1.00 0.00 N ATOM 962 CA VAL A 64 7.963 3.333 -8.477 1.00 0.00 C ATOM 963 C VAL A 64 7.195 3.915 -7.288 1.00 0.00 C ATOM 964 O VAL A 64 5.983 4.108 -7.362 1.00 0.00 O ATOM 965 CB VAL A 64 8.465 1.910 -8.225 1.00 0.00 C ATOM 966 CG1 VAL A 64 7.318 0.990 -7.803 1.00 0.00 C ATOM 967 CG2 VAL A 64 9.187 1.358 -9.456 1.00 0.00 C ATOM 0 H VAL A 64 10.000 3.803 -8.622 1.00 0.00 H new ATOM 0 HA VAL A 64 7.269 3.275 -9.316 1.00 0.00 H new ATOM 0 HB VAL A 64 9.182 1.948 -7.405 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.703 -0.015 -7.630 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.867 1.368 -6.886 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.566 0.960 -8.592 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.534 0.345 -9.251 1.00 0.00 H new ATOM 0 HG22 VAL A 64 8.501 1.342 -10.303 1.00 0.00 H new ATOM 0 HG23 VAL A 64 10.041 1.993 -9.692 1.00 0.00 H new ATOM 977 N LEU A 65 7.933 4.179 -6.220 1.00 0.00 N ATOM 978 CA LEU A 65 7.337 4.735 -5.017 1.00 0.00 C ATOM 979 C LEU A 65 6.631 6.048 -5.363 1.00 0.00 C ATOM 980 O LEU A 65 5.519 6.299 -4.901 1.00 0.00 O ATOM 981 CB LEU A 65 8.387 4.874 -3.913 1.00 0.00 C ATOM 982 CG LEU A 65 7.948 5.637 -2.662 1.00 0.00 C ATOM 983 CD1 LEU A 65 6.669 5.037 -2.074 1.00 0.00 C ATOM 984 CD2 LEU A 65 9.078 5.697 -1.632 1.00 0.00 C ATOM 0 H LEU A 65 8.939 4.018 -6.163 1.00 0.00 H new ATOM 0 HA LEU A 65 6.579 4.059 -4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.704 3.875 -3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.261 5.374 -4.331 1.00 0.00 H new ATOM 0 HG LEU A 65 7.720 6.663 -2.951 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.379 5.598 -1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.870 5.089 -2.813 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.846 3.996 -1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.740 6.245 -0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.361 4.685 -1.343 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.940 6.204 -2.066 1.00 0.00 H new ATOM 996 N LYS A 66 7.307 6.850 -6.172 1.00 0.00 N ATOM 997 CA LYS A 66 6.758 8.131 -6.585 1.00 0.00 C ATOM 998 C LYS A 66 5.568 7.895 -7.517 1.00 0.00 C ATOM 999 O LYS A 66 4.483 8.428 -7.292 1.00 0.00 O ATOM 1000 CB LYS A 66 7.852 9.011 -7.195 1.00 0.00 C ATOM 1001 CG LYS A 66 7.320 10.412 -7.503 1.00 0.00 C ATOM 1002 CD LYS A 66 7.842 10.912 -8.852 1.00 0.00 C ATOM 1003 CE LYS A 66 6.800 11.787 -9.552 1.00 0.00 C ATOM 1004 NZ LYS A 66 7.460 12.755 -10.457 1.00 0.00 N ATOM 0 H LYS A 66 8.229 6.638 -6.553 1.00 0.00 H new ATOM 0 HA LYS A 66 6.383 8.681 -5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.694 9.081 -6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.226 8.551 -8.110 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.230 10.397 -7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 66 7.622 11.101 -6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 66 8.759 11.481 -8.703 1.00 0.00 H new ATOM 0 HD3 LYS A 66 8.094 10.062 -9.486 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.112 11.160 -10.119 1.00 0.00 H new ATOM 0 HE3 LYS A 66 6.206 12.321 -8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 6.739 13.341 -10.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 8.099 13.365 -9.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.007 12.240 -11.176 1.00 0.00 H new ATOM 1018 N ILE A 67 5.812 7.095 -8.545 1.00 0.00 N ATOM 1019 CA ILE A 67 4.774 6.781 -9.512 1.00 0.00 C ATOM 1020 C ILE A 67 3.525 6.295 -8.774 1.00 0.00 C ATOM 1021 O ILE A 67 2.406 6.497 -9.241 1.00 0.00 O ATOM 1022 CB ILE A 67 5.296 5.792 -10.556 1.00 0.00 C ATOM 1023 CG1 ILE A 67 6.268 6.474 -11.521 1.00 0.00 C ATOM 1024 CG2 ILE A 67 4.140 5.111 -11.292 1.00 0.00 C ATOM 1025 CD1 ILE A 67 7.287 5.474 -12.072 1.00 0.00 C ATOM 0 H ILE A 67 6.714 6.655 -8.729 1.00 0.00 H new ATOM 0 HA ILE A 67 4.488 7.674 -10.068 1.00 0.00 H new ATOM 0 HB ILE A 67 5.853 5.011 -10.038 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.713 6.924 -12.344 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.788 7.283 -11.008 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.538 4.413 -12.028 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.522 4.569 -10.576 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.535 5.865 -11.796 1.00 0.00 H new ATOM 0 HD11 ILE A 67 7.966 5.985 -12.755 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.857 5.044 -11.248 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.765 4.680 -12.606 1.00 0.00 H new ATOM 1037 N TRP A 68 3.760 5.663 -7.634 1.00 0.00 N ATOM 1038 CA TRP A 68 2.668 5.146 -6.826 1.00 0.00 C ATOM 1039 C TRP A 68 1.838 6.335 -6.337 1.00 0.00 C ATOM 1040 O TRP A 68 0.658 6.450 -6.664 1.00 0.00 O ATOM 1041 CB TRP A 68 3.194 4.274 -5.685 1.00 0.00 C ATOM 1042 CG TRP A 68 2.100 3.713 -4.774 1.00 0.00 C ATOM 1043 CD1 TRP A 68 1.403 2.579 -4.924 1.00 0.00 C ATOM 1044 CD2 TRP A 68 1.602 4.312 -3.559 1.00 0.00 C ATOM 1045 NE1 TRP A 68 0.497 2.402 -3.899 1.00 0.00 N ATOM 1046 CE2 TRP A 68 0.622 3.490 -3.042 1.00 0.00 C ATOM 1047 CE3 TRP A 68 1.969 5.508 -2.917 1.00 0.00 C ATOM 1048 CZ2 TRP A 68 -0.074 3.775 -1.861 1.00 0.00 C ATOM 1049 CZ3 TRP A 68 1.265 5.779 -1.738 1.00 0.00 C ATOM 1050 CH2 TRP A 68 0.275 4.962 -1.205 1.00 0.00 C ATOM 0 H TRP A 68 4.690 5.497 -7.250 1.00 0.00 H new ATOM 0 HA TRP A 68 2.026 4.493 -7.418 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.761 3.445 -6.107 1.00 0.00 H new ATOM 0 HB3 TRP A 68 3.888 4.861 -5.083 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.534 1.889 -5.745 1.00 0.00 H new ATOM 0 HE1 TRP A 68 -0.146 1.618 -3.790 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.734 6.166 -3.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.838 3.116 -1.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 1.508 6.686 -1.205 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -0.223 5.241 -0.288 1.00 0.00 H new ATOM 1061 N MET A 69 2.488 7.189 -5.560 1.00 0.00 N ATOM 1062 CA MET A 69 1.825 8.365 -5.022 1.00 0.00 C ATOM 1063 C MET A 69 1.137 9.163 -6.132 1.00 0.00 C ATOM 1064 O MET A 69 0.009 9.623 -5.962 1.00 0.00 O ATOM 1065 CB MET A 69 2.853 9.253 -4.317 1.00 0.00 C ATOM 1066 CG MET A 69 3.401 8.568 -3.063 1.00 0.00 C ATOM 1067 SD MET A 69 4.080 9.786 -1.950 1.00 0.00 S ATOM 1068 CE MET A 69 5.758 9.857 -2.553 1.00 0.00 C ATOM 0 H MET A 69 3.467 7.090 -5.290 1.00 0.00 H new ATOM 0 HA MET A 69 1.066 8.038 -4.312 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.672 9.479 -4.999 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.393 10.203 -4.045 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.606 8.012 -2.566 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.170 7.847 -3.339 1.00 0.00 H new ATOM 0 HE1 MET A 69 6.361 10.466 -1.879 1.00 0.00 H new ATOM 0 HE2 MET A 69 6.171 8.849 -2.599 1.00 0.00 H new ATOM 0 HE3 MET A 69 5.768 10.299 -3.549 1.00 0.00 H new ATOM 1078 N HIS A 70 1.845 9.302 -7.243 1.00 0.00 N ATOM 1079 CA HIS A 70 1.317 10.036 -8.380 1.00 0.00 C ATOM 1080 C HIS A 70 0.160 9.252 -9.004 1.00 0.00 C ATOM 1081 O HIS A 70 -0.523 9.752 -9.896 1.00 0.00 O ATOM 1082 CB HIS A 70 2.427 10.355 -9.384 1.00 0.00 C ATOM 1083 CG HIS A 70 2.062 11.427 -10.382 1.00 0.00 C ATOM 1084 ND1 HIS A 70 1.166 11.419 -11.411 1.00 0.00 N flip ATOM 1085 CD2 HIS A 70 2.648 12.681 -10.384 1.00 0.00 C flip ATOM 1086 CE1 HIS A 70 1.202 12.604 -12.008 1.00 0.00 C flip ATOM 1087 NE2 HIS A 70 2.120 13.388 -11.373 1.00 0.00 N flip ATOM 0 H HIS A 70 2.780 8.919 -7.380 1.00 0.00 H new ATOM 0 HA HIS A 70 0.922 10.996 -8.047 1.00 0.00 H new ATOM 0 HB2 HIS A 70 3.317 10.669 -8.839 1.00 0.00 H new ATOM 0 HB3 HIS A 70 2.688 9.444 -9.923 1.00 0.00 H new ATOM 0 HD1 HIS A 70 0.570 10.635 -11.676 1.00 0.00 H new ATOM 0 HD2 HIS A 70 3.407 13.025 -9.696 1.00 0.00 H new ATOM 0 HE1 HIS A 70 0.603 12.899 -12.857 1.00 0.00 H new ATOM 1095 N ASN A 71 -0.023 8.037 -8.510 1.00 0.00 N ATOM 1096 CA ASN A 71 -1.085 7.179 -9.007 1.00 0.00 C ATOM 1097 C ASN A 71 -2.152 7.014 -7.923 1.00 0.00 C ATOM 1098 O ASN A 71 -3.204 6.425 -8.167 1.00 0.00 O ATOM 1099 CB ASN A 71 -0.551 5.789 -9.360 1.00 0.00 C ATOM 1100 CG ASN A 71 -0.291 5.667 -10.863 1.00 0.00 C ATOM 1101 OD1 ASN A 71 -1.031 5.035 -11.598 1.00 0.00 O ATOM 1102 ND2 ASN A 71 0.800 6.306 -11.276 1.00 0.00 N ATOM 0 H ASN A 71 0.546 7.626 -7.770 1.00 0.00 H new ATOM 0 HA ASN A 71 -1.502 7.643 -9.901 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.372 5.600 -8.811 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.269 5.030 -9.049 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.061 6.285 -12.262 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.376 6.817 -10.607 1.00 0.00 H new ATOM 1109 N ASN A 72 -1.844 7.545 -6.749 1.00 0.00 N ATOM 1110 CA ASN A 72 -2.764 7.464 -5.627 1.00 0.00 C ATOM 1111 C ASN A 72 -2.963 8.861 -5.035 1.00 0.00 C ATOM 1112 O ASN A 72 -3.127 9.008 -3.825 1.00 0.00 O ATOM 1113 CB ASN A 72 -2.210 6.558 -4.526 1.00 0.00 C ATOM 1114 CG ASN A 72 -1.921 5.155 -5.063 1.00 0.00 C ATOM 1115 OD1 ASN A 72 -0.626 4.865 -5.149 1.00 0.00 O flip ATOM 1116 ND2 ASN A 72 -2.815 4.387 -5.379 1.00 0.00 N flip ATOM 0 H ASN A 72 -0.971 8.033 -6.550 1.00 0.00 H new ATOM 0 HA ASN A 72 -3.706 7.054 -5.991 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -1.296 6.991 -4.120 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -2.926 6.497 -3.706 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -3.790 4.674 -5.288 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -2.588 3.458 -5.734 1.00 0.00 H new ATOM 1123 N LYS A 73 -2.941 9.851 -5.915 1.00 0.00 N ATOM 1124 CA LYS A 73 -3.117 11.230 -5.495 1.00 0.00 C ATOM 1125 C LYS A 73 -4.324 11.829 -6.219 1.00 0.00 C ATOM 1126 O LYS A 73 -4.821 11.254 -7.186 1.00 0.00 O ATOM 1127 CB LYS A 73 -1.824 12.021 -5.697 1.00 0.00 C ATOM 1128 CG LYS A 73 -1.594 12.327 -7.179 1.00 0.00 C ATOM 1129 CD LYS A 73 -1.019 13.732 -7.366 1.00 0.00 C ATOM 1130 CE LYS A 73 0.500 13.683 -7.547 1.00 0.00 C ATOM 1131 NZ LYS A 73 1.019 15.015 -7.932 1.00 0.00 N ATOM 0 H LYS A 73 -2.804 9.725 -6.918 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.329 11.279 -4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.871 12.952 -5.133 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -0.981 11.453 -5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -0.911 11.591 -7.604 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.535 12.240 -7.722 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -1.477 14.204 -8.235 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -1.266 14.348 -6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 73 0.972 13.356 -6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 73 0.758 12.951 -8.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 2.051 14.964 -8.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 0.582 15.312 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 0.790 15.705 -7.189 1.00 0.00 H new