USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 41 HIS : no HE2:sc= -3.99! C(o=-8.9!,f=-21!) USER MOD Set 1.2: A 45 LYS NZ :NH3+ 160:sc= -4.93! (180deg=-0.75) USER MOD Single : A 27 GLN : amide:sc= -4.3! C(o=-4.3!,f=-5.8!) USER MOD Single : A 32 THR OG1 : rot -72:sc= -4.56! USER MOD Single : A 35 GLN : amide:sc= -0.478 K(o=-0.48,f=-3.4!) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0435 USER MOD Single : A 47 SER OG : rot 16:sc= -2.24! USER MOD Single : A 48 ASN : amide:sc= -7.17! C(o=-7.2!,f=-7.6!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.426 F(o=-2,f=-0.43) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 31:sc= 0.736 USER MOD Single : A 103 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.653 17.579 1.517 1.00 0.00 N ATOM 344 CA GLN A 27 -8.684 17.581 2.609 1.00 0.00 C ATOM 345 C GLN A 27 -7.481 16.712 2.257 1.00 0.00 C ATOM 346 O GLN A 27 -6.359 17.206 2.141 1.00 0.00 O ATOM 347 CB GLN A 27 -9.337 17.054 3.890 1.00 0.00 C ATOM 348 CG GLN A 27 -10.136 18.172 4.568 1.00 0.00 C ATOM 349 CD GLN A 27 -10.592 19.206 3.541 1.00 0.00 C ATOM 350 OE1 GLN A 27 -11.219 18.856 2.543 1.00 0.00 O ATOM 351 NE2 GLN A 27 -10.310 20.466 3.726 1.00 0.00 N ATOM 0 HA GLN A 27 -8.347 18.605 2.768 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.994 16.217 3.655 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.572 16.678 4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.003 17.750 5.076 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.523 18.654 5.330 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.790 20.756 4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.610 21.161 3.043 1.00 0.00 H new ATOM 360 N LEU A 28 -7.722 15.418 2.081 1.00 0.00 N ATOM 361 CA LEU A 28 -6.655 14.490 1.739 1.00 0.00 C ATOM 362 C LEU A 28 -5.865 14.984 0.536 1.00 0.00 C ATOM 363 O LEU A 28 -4.637 15.067 0.574 1.00 0.00 O ATOM 364 CB LEU A 28 -7.272 13.141 1.441 1.00 0.00 C ATOM 365 CG LEU A 28 -7.717 12.535 2.771 1.00 0.00 C ATOM 366 CD1 LEU A 28 -9.180 12.093 2.702 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.817 11.345 3.104 1.00 0.00 C ATOM 0 H LEU A 28 -8.644 14.990 2.169 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.962 14.411 2.577 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.121 13.249 0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.551 12.491 0.946 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.631 13.288 3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.476 11.664 3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.810 12.954 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.298 11.345 1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.129 10.907 4.052 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.896 10.597 2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.783 11.681 3.182 1.00 0.00 H new ATOM 379 N ARG A 29 -6.580 15.312 -0.533 1.00 0.00 N ATOM 380 CA ARG A 29 -5.941 15.801 -1.750 1.00 0.00 C ATOM 381 C ARG A 29 -5.112 17.046 -1.456 1.00 0.00 C ATOM 382 O ARG A 29 -4.192 17.380 -2.201 1.00 0.00 O ATOM 383 CB ARG A 29 -6.999 16.136 -2.802 1.00 0.00 C ATOM 384 CG ARG A 29 -6.326 16.787 -4.013 1.00 0.00 C ATOM 385 CD ARG A 29 -6.363 18.309 -3.870 1.00 0.00 C ATOM 386 NE ARG A 29 -5.155 18.899 -4.440 1.00 0.00 N ATOM 387 CZ ARG A 29 -4.863 20.184 -4.254 1.00 0.00 C ATOM 388 NH1 ARG A 29 -5.658 20.937 -3.546 1.00 0.00 N ATOM 389 NH2 ARG A 29 -3.781 20.690 -4.778 1.00 0.00 N ATOM 0 H ARG A 29 -7.597 15.249 -0.583 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.285 15.017 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.523 15.230 -3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.745 16.810 -2.381 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.294 16.445 -4.095 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.835 16.486 -4.929 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.244 18.707 -4.374 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.447 18.581 -2.818 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.524 18.316 -4.990 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.503 20.541 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.434 21.922 -3.403 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.158 20.101 -5.331 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.558 21.675 -4.635 1.00 0.00 H new ATOM 403 N GLU A 30 -5.447 17.731 -0.369 1.00 0.00 N ATOM 404 CA GLU A 30 -4.727 18.942 0.008 1.00 0.00 C ATOM 405 C GLU A 30 -3.488 18.593 0.824 1.00 0.00 C ATOM 406 O GLU A 30 -2.472 19.285 0.755 1.00 0.00 O ATOM 407 CB GLU A 30 -5.641 19.864 0.821 1.00 0.00 C ATOM 408 CG GLU A 30 -4.891 21.152 1.173 1.00 0.00 C ATOM 409 CD GLU A 30 -5.670 22.363 0.670 1.00 0.00 C ATOM 410 OE1 GLU A 30 -6.270 22.259 -0.388 1.00 0.00 O ATOM 411 OE2 GLU A 30 -5.658 23.375 1.351 1.00 0.00 O ATOM 0 H GLU A 30 -6.205 17.472 0.262 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.415 19.457 -0.901 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.539 20.099 0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.966 19.360 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.754 21.220 2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.897 21.137 0.726 1.00 0.00 H new ATOM 418 N ILE A 31 -3.578 17.514 1.593 1.00 0.00 N ATOM 419 CA ILE A 31 -2.453 17.084 2.415 1.00 0.00 C ATOM 420 C ILE A 31 -1.421 16.348 1.580 1.00 0.00 C ATOM 421 O ILE A 31 -0.240 16.697 1.561 1.00 0.00 O ATOM 422 CB ILE A 31 -2.934 16.150 3.523 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.035 16.834 4.333 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.752 15.818 4.431 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.700 15.817 5.268 1.00 0.00 C ATOM 0 H ILE A 31 -4.409 16.926 1.665 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.000 17.976 2.847 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.335 15.234 3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.615 17.655 4.914 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.778 17.265 3.662 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.081 15.151 5.228 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.971 15.329 3.848 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.358 16.737 4.866 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.484 16.310 5.843 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.135 15.011 4.678 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.954 15.407 5.949 1.00 0.00 H new ATOM 437 N THR A 32 -1.887 15.313 0.915 1.00 0.00 N ATOM 438 CA THR A 32 -1.029 14.479 0.086 1.00 0.00 C ATOM 439 C THR A 32 -0.725 15.138 -1.255 1.00 0.00 C ATOM 440 O THR A 32 0.382 15.013 -1.780 1.00 0.00 O ATOM 441 CB THR A 32 -1.732 13.151 -0.164 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.638 13.306 -1.245 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.508 12.742 1.082 1.00 0.00 C ATOM 0 H THR A 32 -2.865 15.023 0.930 1.00 0.00 H new ATOM 0 HA THR A 32 -0.085 14.331 0.611 1.00 0.00 H new ATOM 0 HB THR A 32 -0.994 12.385 -0.401 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.405 13.842 -0.955 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.011 11.792 0.902 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.820 12.635 1.921 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.249 13.506 1.316 1.00 0.00 H new ATOM 451 N GLY A 33 -1.713 15.825 -1.813 1.00 0.00 N ATOM 452 CA GLY A 33 -1.528 16.480 -3.105 1.00 0.00 C ATOM 453 C GLY A 33 -1.763 15.491 -4.240 1.00 0.00 C ATOM 454 O GLY A 33 -1.074 15.521 -5.260 1.00 0.00 O ATOM 0 H GLY A 33 -2.638 15.944 -1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.218 17.319 -3.197 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.519 16.888 -3.172 1.00 0.00 H new ATOM 458 N ILE A 34 -2.730 14.602 -4.042 1.00 0.00 N ATOM 459 CA ILE A 34 -3.048 13.586 -5.037 1.00 0.00 C ATOM 460 C ILE A 34 -4.240 14.013 -5.887 1.00 0.00 C ATOM 461 O ILE A 34 -5.129 14.723 -5.419 1.00 0.00 O ATOM 462 CB ILE A 34 -3.368 12.270 -4.331 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.215 11.935 -3.369 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.577 11.164 -5.372 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.235 10.940 -3.984 1.00 0.00 C ATOM 0 H ILE A 34 -3.307 14.565 -3.202 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.186 13.457 -5.692 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.288 12.357 -3.754 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.685 12.850 -3.104 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.621 11.522 -2.445 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.805 10.226 -4.866 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.405 11.433 -6.028 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.669 11.045 -5.964 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.436 10.730 -3.273 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.759 10.015 -4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.809 11.364 -4.894 1.00 0.00 H new ATOM 477 N GLN A 35 -4.253 13.568 -7.137 1.00 0.00 N ATOM 478 CA GLN A 35 -5.340 13.901 -8.048 1.00 0.00 C ATOM 479 C GLN A 35 -6.038 12.632 -8.518 1.00 0.00 C ATOM 480 O GLN A 35 -6.668 12.610 -9.575 1.00 0.00 O ATOM 481 CB GLN A 35 -4.799 14.672 -9.254 1.00 0.00 C ATOM 482 CG GLN A 35 -3.553 15.459 -8.839 1.00 0.00 C ATOM 483 CD GLN A 35 -2.296 14.669 -9.193 1.00 0.00 C ATOM 484 OE1 GLN A 35 -2.350 13.751 -10.011 1.00 0.00 O ATOM 485 NE2 GLN A 35 -1.163 14.973 -8.624 1.00 0.00 N ATOM 0 H GLN A 35 -3.526 12.978 -7.542 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.059 14.527 -7.519 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.554 13.981 -10.061 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.561 15.351 -9.636 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -3.539 16.426 -9.342 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -3.578 15.658 -7.768 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.121 15.734 -7.946 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.319 14.450 -8.857 1.00 0.00 H new ATOM 494 N ASP A 36 -5.915 11.574 -7.723 1.00 0.00 N ATOM 495 CA ASP A 36 -6.530 10.302 -8.060 1.00 0.00 C ATOM 496 C ASP A 36 -7.516 9.896 -6.972 1.00 0.00 C ATOM 497 O ASP A 36 -7.283 8.943 -6.230 1.00 0.00 O ATOM 498 CB ASP A 36 -5.450 9.230 -8.212 1.00 0.00 C ATOM 499 CG ASP A 36 -5.771 8.331 -9.400 1.00 0.00 C ATOM 500 OD1 ASP A 36 -5.967 8.860 -10.482 1.00 0.00 O ATOM 501 OD2 ASP A 36 -5.816 7.127 -9.211 1.00 0.00 O ATOM 0 H ASP A 36 -5.396 11.575 -6.845 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.067 10.404 -9.003 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.477 9.700 -8.354 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.387 8.634 -7.301 1.00 0.00 H new ATOM 506 N PRO A 37 -8.606 10.609 -6.862 1.00 0.00 N ATOM 507 CA PRO A 37 -9.649 10.334 -5.842 1.00 0.00 C ATOM 508 C PRO A 37 -9.812 8.847 -5.580 1.00 0.00 C ATOM 509 O PRO A 37 -10.340 8.430 -4.549 1.00 0.00 O ATOM 510 CB PRO A 37 -10.898 10.904 -6.491 1.00 0.00 C ATOM 511 CG PRO A 37 -10.419 12.070 -7.296 1.00 0.00 C ATOM 512 CD PRO A 37 -8.971 11.762 -7.702 1.00 0.00 C ATOM 0 HA PRO A 37 -9.414 10.766 -4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.388 10.163 -7.123 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.626 11.214 -5.741 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.045 12.215 -8.176 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.470 12.990 -6.713 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.896 11.523 -8.763 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.315 12.613 -7.519 1.00 0.00 H new ATOM 520 N SER A 38 -9.360 8.065 -6.537 1.00 0.00 N ATOM 521 CA SER A 38 -9.452 6.611 -6.451 1.00 0.00 C ATOM 522 C SER A 38 -8.427 6.044 -5.472 1.00 0.00 C ATOM 523 O SER A 38 -8.780 5.308 -4.544 1.00 0.00 O ATOM 524 CB SER A 38 -9.225 5.996 -7.831 1.00 0.00 C ATOM 525 OG SER A 38 -8.280 4.938 -7.725 1.00 0.00 O ATOM 0 H SER A 38 -8.921 8.408 -7.391 1.00 0.00 H new ATOM 0 HA SER A 38 -10.449 6.360 -6.089 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.166 5.620 -8.233 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.862 6.755 -8.525 1.00 0.00 H new ATOM 0 HG SER A 38 -8.134 4.540 -8.609 1.00 0.00 H new ATOM 531 N PHE A 39 -7.159 6.395 -5.660 1.00 0.00 N ATOM 532 CA PHE A 39 -6.129 5.902 -4.768 1.00 0.00 C ATOM 533 C PHE A 39 -6.318 6.570 -3.411 1.00 0.00 C ATOM 534 O PHE A 39 -5.946 6.030 -2.361 1.00 0.00 O ATOM 535 CB PHE A 39 -4.742 6.177 -5.380 1.00 0.00 C ATOM 536 CG PHE A 39 -3.865 6.901 -4.410 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.250 8.151 -3.950 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.660 6.332 -3.987 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.445 8.842 -3.059 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.842 7.031 -3.099 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.241 8.286 -2.633 1.00 0.00 C ATOM 0 H PHE A 39 -6.829 7.006 -6.407 1.00 0.00 H new ATOM 0 HA PHE A 39 -6.203 4.823 -4.630 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.274 5.236 -5.667 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.852 6.769 -6.289 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.179 8.587 -4.287 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.364 5.357 -4.346 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.751 9.812 -2.695 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.905 6.604 -2.773 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.614 8.827 -1.940 1.00 0.00 H new ATOM 551 N LEU A 40 -6.954 7.739 -3.444 1.00 0.00 N ATOM 552 CA LEU A 40 -7.240 8.462 -2.224 1.00 0.00 C ATOM 553 C LEU A 40 -8.256 7.662 -1.439 1.00 0.00 C ATOM 554 O LEU A 40 -8.001 7.231 -0.318 1.00 0.00 O ATOM 555 CB LEU A 40 -7.823 9.839 -2.537 1.00 0.00 C ATOM 556 CG LEU A 40 -6.700 10.816 -2.876 1.00 0.00 C ATOM 557 CD1 LEU A 40 -7.148 11.728 -4.017 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.367 11.658 -1.644 1.00 0.00 C ATOM 0 H LEU A 40 -7.275 8.196 -4.297 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.320 8.599 -1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.519 9.767 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.390 10.206 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.814 10.261 -3.183 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.347 12.426 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.383 11.125 -4.894 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.034 12.284 -3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.565 12.356 -1.886 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.251 12.215 -1.334 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.047 11.005 -0.832 1.00 0.00 H new ATOM 570 N HIS A 41 -9.409 7.443 -2.067 1.00 0.00 N ATOM 571 CA HIS A 41 -10.466 6.670 -1.447 1.00 0.00 C ATOM 572 C HIS A 41 -9.926 5.320 -1.006 1.00 0.00 C ATOM 573 O HIS A 41 -10.434 4.719 -0.058 1.00 0.00 O ATOM 574 CB HIS A 41 -11.624 6.472 -2.424 1.00 0.00 C ATOM 575 CG HIS A 41 -12.920 6.529 -1.665 1.00 0.00 C ATOM 576 ND1 HIS A 41 -13.032 6.061 -0.365 1.00 0.00 N ATOM 577 CD2 HIS A 41 -14.161 7.006 -2.001 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.302 6.265 0.031 1.00 0.00 C ATOM 579 NE2 HIS A 41 -15.033 6.839 -0.928 1.00 0.00 N ATOM 0 H HIS A 41 -9.628 7.791 -3.000 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.833 7.213 -0.576 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.604 7.244 -3.193 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.528 5.513 -2.933 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -12.288 5.639 0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -14.422 7.444 -2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -14.683 5.997 1.005 1.00 0.00 H new ATOM 587 N GLU A 42 -8.876 4.852 -1.681 1.00 0.00 N ATOM 588 CA GLU A 42 -8.278 3.579 -1.313 1.00 0.00 C ATOM 589 C GLU A 42 -7.684 3.704 0.080 1.00 0.00 C ATOM 590 O GLU A 42 -7.912 2.859 0.948 1.00 0.00 O ATOM 591 CB GLU A 42 -7.189 3.184 -2.312 1.00 0.00 C ATOM 592 CG GLU A 42 -6.661 1.790 -1.964 1.00 0.00 C ATOM 593 CD GLU A 42 -5.939 1.187 -3.165 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.735 1.905 -4.130 1.00 0.00 O ATOM 595 OE2 GLU A 42 -5.600 0.016 -3.101 1.00 0.00 O ATOM 0 H GLU A 42 -8.433 5.327 -2.468 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.044 2.804 -1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.590 3.190 -3.325 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.376 3.910 -2.286 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.981 1.852 -1.115 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.487 1.144 -1.665 1.00 0.00 H new ATOM 602 N ALA A 43 -6.934 4.782 0.291 1.00 0.00 N ATOM 603 CA ALA A 43 -6.328 5.025 1.595 1.00 0.00 C ATOM 604 C ALA A 43 -7.403 5.255 2.654 1.00 0.00 C ATOM 605 O ALA A 43 -7.345 4.687 3.743 1.00 0.00 O ATOM 606 CB ALA A 43 -5.415 6.247 1.531 1.00 0.00 C ATOM 0 H ALA A 43 -6.734 5.492 -0.414 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.743 4.146 1.867 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.968 6.419 2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.627 6.075 0.798 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.997 7.121 1.239 1.00 0.00 H new ATOM 612 N LEU A 44 -8.386 6.092 2.327 1.00 0.00 N ATOM 613 CA LEU A 44 -9.467 6.384 3.264 1.00 0.00 C ATOM 614 C LEU A 44 -10.144 5.087 3.690 1.00 0.00 C ATOM 615 O LEU A 44 -10.550 4.932 4.841 1.00 0.00 O ATOM 616 CB LEU A 44 -10.507 7.308 2.614 1.00 0.00 C ATOM 617 CG LEU A 44 -10.099 8.779 2.780 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.100 9.152 4.265 1.00 0.00 C ATOM 619 CD2 LEU A 44 -8.702 8.992 2.196 1.00 0.00 C ATOM 0 H LEU A 44 -8.456 6.574 1.431 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.044 6.883 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.603 7.069 1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.484 7.142 3.068 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.812 9.412 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.810 10.197 4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.099 9.006 4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.392 8.519 4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.414 10.036 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.988 8.357 2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.707 8.735 1.137 1.00 0.00 H new ATOM 631 N LYS A 45 -10.259 4.159 2.745 1.00 0.00 N ATOM 632 CA LYS A 45 -10.884 2.872 3.020 1.00 0.00 C ATOM 633 C LYS A 45 -10.013 2.037 3.956 1.00 0.00 C ATOM 634 O LYS A 45 -10.505 1.461 4.925 1.00 0.00 O ATOM 635 CB LYS A 45 -11.103 2.111 1.710 1.00 0.00 C ATOM 636 CG LYS A 45 -12.312 2.695 0.974 1.00 0.00 C ATOM 637 CD LYS A 45 -12.233 2.330 -0.509 1.00 0.00 C ATOM 638 CE LYS A 45 -13.600 2.542 -1.161 1.00 0.00 C ATOM 639 NZ LYS A 45 -14.198 3.811 -0.657 1.00 0.00 N ATOM 0 H LYS A 45 -9.929 4.274 1.787 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.844 3.052 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.214 2.182 1.083 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.265 1.053 1.915 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.235 2.308 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.334 3.778 1.092 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.482 2.944 -1.006 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -11.921 1.292 -0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.496 2.582 -2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.257 1.702 -0.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.934 4.134 -1.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.619 3.648 0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.458 4.538 -0.582 1.00 0.00 H new ATOM 653 N ALA A 46 -8.718 1.974 3.658 1.00 0.00 N ATOM 654 CA ALA A 46 -7.792 1.203 4.480 1.00 0.00 C ATOM 655 C ALA A 46 -7.617 1.852 5.848 1.00 0.00 C ATOM 656 O ALA A 46 -7.225 1.197 6.813 1.00 0.00 O ATOM 657 CB ALA A 46 -6.434 1.099 3.783 1.00 0.00 C ATOM 0 H ALA A 46 -8.289 2.443 2.860 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.206 0.204 4.617 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.749 0.522 4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.556 0.603 2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.028 2.098 3.627 1.00 0.00 H new ATOM 663 N SER A 47 -7.909 3.145 5.922 1.00 0.00 N ATOM 664 CA SER A 47 -7.780 3.877 7.174 1.00 0.00 C ATOM 665 C SER A 47 -9.090 3.833 7.956 1.00 0.00 C ATOM 666 O SER A 47 -9.308 4.633 8.867 1.00 0.00 O ATOM 667 CB SER A 47 -7.396 5.328 6.891 1.00 0.00 C ATOM 668 OG SER A 47 -8.364 5.909 6.027 1.00 0.00 O ATOM 0 H SER A 47 -8.235 3.705 5.134 1.00 0.00 H new ATOM 0 HA SER A 47 -6.999 3.407 7.772 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.340 5.890 7.823 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.408 5.372 6.432 1.00 0.00 H new ATOM 0 HG SER A 47 -9.169 5.350 6.015 1.00 0.00 H new ATOM 674 N ASN A 48 -9.956 2.892 7.595 1.00 0.00 N ATOM 675 CA ASN A 48 -11.243 2.744 8.267 1.00 0.00 C ATOM 676 C ASN A 48 -11.954 4.090 8.384 1.00 0.00 C ATOM 677 O ASN A 48 -12.719 4.318 9.321 1.00 0.00 O ATOM 678 CB ASN A 48 -11.046 2.143 9.662 1.00 0.00 C ATOM 679 CG ASN A 48 -9.709 2.589 10.247 1.00 0.00 C ATOM 680 OD1 ASN A 48 -8.673 1.988 9.964 1.00 0.00 O ATOM 681 ND2 ASN A 48 -9.671 3.615 11.052 1.00 0.00 N ATOM 0 H ASN A 48 -9.791 2.222 6.844 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.861 2.074 7.669 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.859 2.454 10.318 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.081 1.055 9.605 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.782 3.920 11.448 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -10.531 4.112 11.286 1.00 0.00 H new ATOM 688 N GLY A 49 -11.706 4.973 7.422 1.00 0.00 N ATOM 689 CA GLY A 49 -12.337 6.289 7.427 1.00 0.00 C ATOM 690 C GLY A 49 -11.417 7.346 8.032 1.00 0.00 C ATOM 691 O GLY A 49 -11.559 8.535 7.750 1.00 0.00 O ATOM 0 H GLY A 49 -11.079 4.804 6.636 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.598 6.573 6.408 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.267 6.246 7.994 1.00 0.00 H new ATOM 695 N ASP A 50 -10.476 6.908 8.862 1.00 0.00 N ATOM 696 CA ASP A 50 -9.544 7.838 9.491 1.00 0.00 C ATOM 697 C ASP A 50 -8.778 8.614 8.426 1.00 0.00 C ATOM 698 O ASP A 50 -8.023 8.031 7.649 1.00 0.00 O ATOM 699 CB ASP A 50 -8.563 7.073 10.382 1.00 0.00 C ATOM 700 CG ASP A 50 -9.285 6.547 11.617 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.295 7.125 11.979 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.817 5.571 12.182 1.00 0.00 O ATOM 0 H ASP A 50 -10.339 5.929 9.113 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.109 8.541 10.104 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.124 6.244 9.826 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.743 7.727 10.680 1.00 0.00 H new ATOM 707 N ILE A 51 -8.986 9.928 8.381 1.00 0.00 N ATOM 708 CA ILE A 51 -8.312 10.755 7.387 1.00 0.00 C ATOM 709 C ILE A 51 -6.814 10.844 7.677 1.00 0.00 C ATOM 710 O ILE A 51 -5.992 10.471 6.840 1.00 0.00 O ATOM 711 CB ILE A 51 -8.963 12.154 7.335 1.00 0.00 C ATOM 712 CG1 ILE A 51 -9.339 12.465 5.882 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.006 13.235 7.861 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.816 13.914 5.753 1.00 0.00 C ATOM 0 H ILE A 51 -9.606 10.436 9.012 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.425 10.291 6.407 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.849 12.154 7.969 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.479 12.300 5.234 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -10.124 11.786 5.549 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.494 14.208 7.811 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.741 13.014 8.895 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.103 13.250 7.250 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -10.079 14.119 4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.690 14.067 6.386 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.019 14.589 6.065 1.00 0.00 H new ATOM 726 N THR A 52 -6.461 11.331 8.859 1.00 0.00 N ATOM 727 CA THR A 52 -5.060 11.451 9.233 1.00 0.00 C ATOM 728 C THR A 52 -4.302 10.181 8.880 1.00 0.00 C ATOM 729 O THR A 52 -3.323 10.214 8.143 1.00 0.00 O ATOM 730 CB THR A 52 -4.931 11.698 10.731 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.416 12.997 11.043 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.460 11.584 11.126 1.00 0.00 C ATOM 0 H THR A 52 -7.121 11.647 9.570 1.00 0.00 H new ATOM 0 HA THR A 52 -4.637 12.292 8.683 1.00 0.00 H new ATOM 0 HB THR A 52 -5.516 10.961 11.281 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.334 13.154 12.007 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.356 11.759 12.197 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.095 10.586 10.884 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.878 12.326 10.579 1.00 0.00 H new ATOM 740 N GLN A 53 -4.753 9.055 9.407 1.00 0.00 N ATOM 741 CA GLN A 53 -4.087 7.799 9.117 1.00 0.00 C ATOM 742 C GLN A 53 -3.932 7.639 7.613 1.00 0.00 C ATOM 743 O GLN A 53 -2.817 7.536 7.110 1.00 0.00 O ATOM 744 CB GLN A 53 -4.890 6.628 9.671 1.00 0.00 C ATOM 745 CG GLN A 53 -4.927 6.706 11.197 1.00 0.00 C ATOM 746 CD GLN A 53 -3.516 6.569 11.759 1.00 0.00 C ATOM 747 OE1 GLN A 53 -2.594 5.982 11.046 1.00 0.00 O flip ATOM 748 NE2 GLN A 53 -3.246 7.006 12.878 1.00 0.00 N flip ATOM 0 H GLN A 53 -5.561 8.985 10.025 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.105 7.808 9.590 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.904 6.648 9.271 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.442 5.686 9.356 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.362 7.655 11.511 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.564 5.916 11.595 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.968 7.465 13.434 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.301 6.909 13.249 1.00 0.00 H new ATOM 757 N ALA A 54 -5.065 7.647 6.906 1.00 0.00 N ATOM 758 CA ALA A 54 -5.061 7.509 5.455 1.00 0.00 C ATOM 759 C ALA A 54 -3.897 8.280 4.883 1.00 0.00 C ATOM 760 O ALA A 54 -3.049 7.734 4.177 1.00 0.00 O ATOM 761 CB ALA A 54 -6.372 8.047 4.875 1.00 0.00 C ATOM 0 H ALA A 54 -5.993 7.748 7.318 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.965 6.455 5.193 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.361 7.940 3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.210 7.484 5.286 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.480 9.100 5.135 1.00 0.00 H new ATOM 767 N VAL A 55 -3.848 9.544 5.230 1.00 0.00 N ATOM 768 CA VAL A 55 -2.765 10.392 4.789 1.00 0.00 C ATOM 769 C VAL A 55 -1.463 9.644 4.977 1.00 0.00 C ATOM 770 O VAL A 55 -0.720 9.388 4.029 1.00 0.00 O ATOM 771 CB VAL A 55 -2.746 11.668 5.621 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.682 12.612 5.089 1.00 0.00 C ATOM 773 CG2 VAL A 55 -4.119 12.337 5.565 1.00 0.00 C ATOM 0 H VAL A 55 -4.543 10.008 5.815 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.897 10.654 3.739 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.513 11.422 6.657 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.672 13.523 5.687 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.706 12.130 5.146 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.903 12.862 4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.104 13.250 6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.362 12.583 4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.872 11.657 5.963 1.00 0.00 H new ATOM 783 N SER A 56 -1.222 9.281 6.221 1.00 0.00 N ATOM 784 CA SER A 56 -0.026 8.539 6.588 1.00 0.00 C ATOM 785 C SER A 56 0.241 7.419 5.586 1.00 0.00 C ATOM 786 O SER A 56 1.354 7.281 5.082 1.00 0.00 O ATOM 787 CB SER A 56 -0.201 7.952 7.988 1.00 0.00 C ATOM 788 OG SER A 56 1.075 7.637 8.529 1.00 0.00 O ATOM 0 H SER A 56 -1.843 9.489 7.003 1.00 0.00 H new ATOM 0 HA SER A 56 0.826 9.219 6.580 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.716 8.665 8.632 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.821 7.057 7.944 1.00 0.00 H new ATOM 0 HG SER A 56 0.966 7.262 9.428 1.00 0.00 H new ATOM 794 N LEU A 57 -0.784 6.621 5.294 1.00 0.00 N ATOM 795 CA LEU A 57 -0.621 5.524 4.342 1.00 0.00 C ATOM 796 C LEU A 57 -0.208 6.059 2.982 1.00 0.00 C ATOM 797 O LEU A 57 0.463 5.380 2.206 1.00 0.00 O ATOM 798 CB LEU A 57 -1.930 4.745 4.178 1.00 0.00 C ATOM 799 CG LEU A 57 -2.246 3.966 5.455 1.00 0.00 C ATOM 800 CD1 LEU A 57 -3.125 4.817 6.368 1.00 0.00 C ATOM 801 CD2 LEU A 57 -2.996 2.689 5.086 1.00 0.00 C ATOM 0 H LEU A 57 -1.718 6.709 5.693 1.00 0.00 H new ATOM 0 HA LEU A 57 0.152 4.862 4.733 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.745 5.433 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.850 4.058 3.335 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.319 3.718 5.971 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.350 4.261 7.278 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.599 5.737 6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.054 5.062 5.854 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.225 2.127 5.991 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.923 2.947 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.376 2.080 4.428 1.00 0.00 H new ATOM 813 N LEU A 58 -0.652 7.267 2.693 1.00 0.00 N ATOM 814 CA LEU A 58 -0.365 7.887 1.400 1.00 0.00 C ATOM 815 C LEU A 58 0.954 8.662 1.386 1.00 0.00 C ATOM 816 O LEU A 58 1.454 9.006 0.316 1.00 0.00 O ATOM 817 CB LEU A 58 -1.513 8.823 1.002 1.00 0.00 C ATOM 818 CG LEU A 58 -2.846 8.060 1.034 1.00 0.00 C ATOM 819 CD1 LEU A 58 -4.007 9.046 0.883 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.903 7.037 -0.112 1.00 0.00 C ATOM 0 H LEU A 58 -1.209 7.840 3.326 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.268 7.075 0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.554 9.672 1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.337 9.224 0.004 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.925 7.536 1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.951 8.502 0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.982 9.765 1.702 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.915 9.574 -0.066 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.853 6.504 -0.077 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.813 7.555 -1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.084 6.326 -0.006 1.00 0.00 H new ATOM 832 N THR A 59 1.516 8.938 2.552 1.00 0.00 N ATOM 833 CA THR A 59 2.778 9.679 2.603 1.00 0.00 C ATOM 834 C THR A 59 3.854 8.893 3.346 1.00 0.00 C ATOM 835 O THR A 59 4.938 9.412 3.616 1.00 0.00 O ATOM 836 CB THR A 59 2.574 11.038 3.277 1.00 0.00 C ATOM 837 OG1 THR A 59 3.731 11.368 4.035 1.00 0.00 O ATOM 838 CG2 THR A 59 1.361 10.973 4.197 1.00 0.00 C ATOM 0 H THR A 59 1.134 8.670 3.459 1.00 0.00 H new ATOM 0 HA THR A 59 3.111 9.832 1.577 1.00 0.00 H new ATOM 0 HB THR A 59 2.409 11.801 2.516 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.523 10.979 3.609 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.216 11.941 4.677 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.475 10.721 3.614 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.523 10.211 4.959 1.00 0.00 H new ATOM 1457 N ASP A 101 46.052 -0.756 25.948 1.00 0.00 N ATOM 1458 CA ASP A 101 45.314 0.113 26.855 1.00 0.00 C ATOM 1459 C ASP A 101 44.079 0.673 26.156 1.00 0.00 C ATOM 1460 O ASP A 101 42.947 0.428 26.581 1.00 0.00 O ATOM 1461 CB ASP A 101 46.217 1.261 27.319 1.00 0.00 C ATOM 1462 CG ASP A 101 45.381 2.501 27.624 1.00 0.00 C ATOM 1463 OD1 ASP A 101 45.001 3.181 26.685 1.00 0.00 O ATOM 1464 OD2 ASP A 101 45.136 2.753 28.792 1.00 0.00 O ATOM 0 HA ASP A 101 44.995 -0.466 27.722 1.00 0.00 H new ATOM 0 HB2 ASP A 101 46.772 0.960 28.208 1.00 0.00 H new ATOM 0 HB3 ASP A 101 46.952 1.490 26.547 1.00 0.00 H new ATOM 1469 N LEU A 102 44.300 1.411 25.072 1.00 0.00 N ATOM 1470 CA LEU A 102 43.188 1.980 24.321 1.00 0.00 C ATOM 1471 C LEU A 102 42.611 0.987 23.323 1.00 0.00 C ATOM 1472 O LEU A 102 41.457 1.110 22.957 1.00 0.00 O ATOM 1473 CB LEU A 102 43.554 3.302 23.611 1.00 0.00 C ATOM 1474 CG LEU A 102 44.635 3.115 22.532 1.00 0.00 C ATOM 1475 CD1 LEU A 102 45.719 2.172 23.024 1.00 0.00 C ATOM 1476 CD2 LEU A 102 44.013 2.543 21.254 1.00 0.00 C ATOM 0 H LEU A 102 45.225 1.626 24.699 1.00 0.00 H new ATOM 0 HA LEU A 102 42.422 2.211 25.062 1.00 0.00 H new ATOM 0 HB2 LEU A 102 42.659 3.724 23.154 1.00 0.00 H new ATOM 0 HB3 LEU A 102 43.905 4.022 24.350 1.00 0.00 H new ATOM 0 HG LEU A 102 45.075 4.089 22.319 1.00 0.00 H new ATOM 0 HD11 LEU A 102 46.475 2.051 22.249 1.00 0.00 H new ATOM 0 HD12 LEU A 102 46.181 2.585 23.920 1.00 0.00 H new ATOM 0 HD13 LEU A 102 45.279 1.202 23.257 1.00 0.00 H new ATOM 0 HD21 LEU A 102 44.788 2.415 20.498 1.00 0.00 H new ATOM 0 HD22 LEU A 102 43.556 1.578 21.472 1.00 0.00 H new ATOM 0 HD23 LEU A 102 43.252 3.229 20.881 1.00 0.00 H new ATOM 1488 N GLN A 103 43.381 -0.012 22.889 1.00 0.00 N ATOM 1489 CA GLN A 103 42.822 -0.979 21.946 1.00 0.00 C ATOM 1490 C GLN A 103 41.761 -1.793 22.649 1.00 0.00 C ATOM 1491 O GLN A 103 40.718 -2.124 22.082 1.00 0.00 O ATOM 1492 CB GLN A 103 43.912 -1.909 21.407 1.00 0.00 C ATOM 1493 CG GLN A 103 44.097 -1.684 19.903 1.00 0.00 C ATOM 1494 CD GLN A 103 45.515 -2.072 19.494 1.00 0.00 C ATOM 1495 OE1 GLN A 103 46.220 -1.276 18.871 1.00 0.00 O ATOM 1496 NE2 GLN A 103 45.978 -3.250 19.810 1.00 0.00 N ATOM 0 H GLN A 103 44.351 -0.170 23.161 1.00 0.00 H new ATOM 0 HA GLN A 103 42.387 -0.441 21.104 1.00 0.00 H new ATOM 0 HB2 GLN A 103 44.851 -1.723 21.929 1.00 0.00 H new ATOM 0 HB3 GLN A 103 43.642 -2.948 21.597 1.00 0.00 H new ATOM 0 HG2 GLN A 103 43.372 -2.277 19.345 1.00 0.00 H new ATOM 0 HG3 GLN A 103 43.910 -0.639 19.656 1.00 0.00 H new ATOM 0 HE21 GLN A 103 45.392 -3.907 20.326 1.00 0.00 H new ATOM 0 HE22 GLN A 103 46.926 -3.514 19.541 1.00 0.00 H new ATOM 1505 N ALA A 104 42.045 -2.100 23.893 1.00 0.00 N ATOM 1506 CA ALA A 104 41.139 -2.869 24.703 1.00 0.00 C ATOM 1507 C ALA A 104 40.007 -1.993 25.224 1.00 0.00 C ATOM 1508 O ALA A 104 38.836 -2.323 25.055 1.00 0.00 O ATOM 1509 CB ALA A 104 41.905 -3.502 25.863 1.00 0.00 C ATOM 0 H ALA A 104 42.905 -1.824 24.367 1.00 0.00 H new ATOM 0 HA ALA A 104 40.699 -3.657 24.093 1.00 0.00 H new ATOM 0 HB1 ALA A 104 41.219 -4.085 26.477 1.00 0.00 H new ATOM 0 HB2 ALA A 104 42.685 -4.155 25.471 1.00 0.00 H new ATOM 0 HB3 ALA A 104 42.359 -2.719 26.470 1.00 0.00 H new ATOM 1515 N ALA A 105 40.352 -0.870 25.842 1.00 0.00 N ATOM 1516 CA ALA A 105 39.324 0.029 26.347 1.00 0.00 C ATOM 1517 C ALA A 105 38.412 0.452 25.200 1.00 0.00 C ATOM 1518 O ALA A 105 37.185 0.456 25.328 1.00 0.00 O ATOM 1519 CB ALA A 105 39.965 1.264 26.986 1.00 0.00 C ATOM 0 H ALA A 105 41.312 -0.565 26.003 1.00 0.00 H new ATOM 0 HA ALA A 105 38.738 -0.490 27.105 1.00 0.00 H new ATOM 0 HB1 ALA A 105 39.185 1.927 27.359 1.00 0.00 H new ATOM 0 HB2 ALA A 105 40.605 0.955 27.813 1.00 0.00 H new ATOM 0 HB3 ALA A 105 40.563 1.790 26.242 1.00 0.00 H new ATOM 1525 N ILE A 106 39.028 0.792 24.071 1.00 0.00 N ATOM 1526 CA ILE A 106 38.283 1.205 22.889 1.00 0.00 C ATOM 1527 C ILE A 106 37.433 0.071 22.359 1.00 0.00 C ATOM 1528 O ILE A 106 36.292 0.276 21.985 1.00 0.00 O ATOM 1529 CB ILE A 106 39.226 1.626 21.785 1.00 0.00 C ATOM 1530 CG1 ILE A 106 39.982 2.890 22.201 1.00 0.00 C ATOM 1531 CG2 ILE A 106 38.420 1.902 20.516 1.00 0.00 C ATOM 1532 CD1 ILE A 106 39.141 4.123 21.864 1.00 0.00 C ATOM 0 H ILE A 106 40.041 0.789 23.951 1.00 0.00 H new ATOM 0 HA ILE A 106 37.649 2.040 23.187 1.00 0.00 H new ATOM 0 HB ILE A 106 39.945 0.829 21.597 1.00 0.00 H new ATOM 0 HG12 ILE A 106 40.196 2.864 23.270 1.00 0.00 H new ATOM 0 HG13 ILE A 106 40.941 2.939 21.685 1.00 0.00 H new ATOM 0 HG21 ILE A 106 39.094 2.206 19.716 1.00 0.00 H new ATOM 0 HG22 ILE A 106 37.889 0.998 20.219 1.00 0.00 H new ATOM 0 HG23 ILE A 106 37.701 2.699 20.707 1.00 0.00 H new ATOM 0 HD11 ILE A 106 39.680 5.023 22.160 1.00 0.00 H new ATOM 0 HD12 ILE A 106 38.950 4.151 20.791 1.00 0.00 H new ATOM 0 HD13 ILE A 106 38.193 4.074 22.400 1.00 0.00 H new ATOM 1544 N ALA A 107 38.009 -1.120 22.303 1.00 0.00 N ATOM 1545 CA ALA A 107 37.292 -2.277 21.790 1.00 0.00 C ATOM 1546 C ALA A 107 36.100 -2.616 22.683 1.00 0.00 C ATOM 1547 O ALA A 107 34.967 -2.731 22.212 1.00 0.00 O ATOM 1548 CB ALA A 107 38.245 -3.465 21.715 1.00 0.00 C ATOM 0 H ALA A 107 38.965 -1.310 22.604 1.00 0.00 H new ATOM 0 HA ALA A 107 36.914 -2.046 20.794 1.00 0.00 H new ATOM 0 HB1 ALA A 107 37.712 -4.335 21.331 1.00 0.00 H new ATOM 0 HB2 ALA A 107 39.074 -3.225 21.050 1.00 0.00 H new ATOM 0 HB3 ALA A 107 38.630 -3.686 22.710 1.00 0.00 H new ATOM 1554 N LEU A 108 36.365 -2.772 23.975 1.00 0.00 N ATOM 1555 CA LEU A 108 35.316 -3.096 24.935 1.00 0.00 C ATOM 1556 C LEU A 108 34.182 -2.079 24.860 1.00 0.00 C ATOM 1557 O LEU A 108 33.006 -2.443 24.891 1.00 0.00 O ATOM 1558 CB LEU A 108 35.896 -3.108 26.351 1.00 0.00 C ATOM 1559 CG LEU A 108 35.077 -4.049 27.236 1.00 0.00 C ATOM 1560 CD1 LEU A 108 35.749 -4.175 28.606 1.00 0.00 C ATOM 1561 CD2 LEU A 108 33.667 -3.483 27.413 1.00 0.00 C ATOM 0 H LEU A 108 37.296 -2.680 24.382 1.00 0.00 H new ATOM 0 HA LEU A 108 34.919 -4.082 24.691 1.00 0.00 H new ATOM 0 HB2 LEU A 108 36.937 -3.431 26.325 1.00 0.00 H new ATOM 0 HB3 LEU A 108 35.885 -2.101 26.767 1.00 0.00 H new ATOM 0 HG LEU A 108 35.020 -5.031 26.766 1.00 0.00 H new ATOM 0 HD11 LEU A 108 35.166 -4.846 29.237 1.00 0.00 H new ATOM 0 HD12 LEU A 108 36.755 -4.576 28.482 1.00 0.00 H new ATOM 0 HD13 LEU A 108 35.806 -3.193 29.075 1.00 0.00 H new ATOM 0 HD21 LEU A 108 33.083 -4.153 28.044 1.00 0.00 H new ATOM 0 HD22 LEU A 108 33.725 -2.501 27.883 1.00 0.00 H new ATOM 0 HD23 LEU A 108 33.187 -3.391 26.439 1.00 0.00 H new ATOM 1573 N SER A 109 34.542 -0.803 24.773 1.00 0.00 N ATOM 1574 CA SER A 109 33.543 0.260 24.710 1.00 0.00 C ATOM 1575 C SER A 109 33.054 0.482 23.284 1.00 0.00 C ATOM 1576 O SER A 109 31.991 1.062 23.066 1.00 0.00 O ATOM 1577 CB SER A 109 34.142 1.557 25.244 1.00 0.00 C ATOM 1578 OG SER A 109 33.619 1.823 26.539 1.00 0.00 O ATOM 0 H SER A 109 35.509 -0.480 24.745 1.00 0.00 H new ATOM 0 HA SER A 109 32.692 -0.042 25.321 1.00 0.00 H new ATOM 0 HB2 SER A 109 35.228 1.477 25.288 1.00 0.00 H new ATOM 0 HB3 SER A 109 33.910 2.382 24.570 1.00 0.00 H new ATOM 0 HG SER A 109 34.005 2.655 26.883 1.00 0.00 H new ATOM 1584 N LEU A 110 33.837 0.030 22.321 1.00 0.00 N ATOM 1585 CA LEU A 110 33.475 0.197 20.918 1.00 0.00 C ATOM 1586 C LEU A 110 32.501 -0.893 20.505 1.00 0.00 C ATOM 1587 O LEU A 110 31.778 -0.759 19.518 1.00 0.00 O ATOM 1588 CB LEU A 110 34.725 0.159 20.027 1.00 0.00 C ATOM 1589 CG LEU A 110 34.303 0.069 18.559 1.00 0.00 C ATOM 1590 CD1 LEU A 110 35.243 0.920 17.702 1.00 0.00 C ATOM 1591 CD2 LEU A 110 34.376 -1.389 18.097 1.00 0.00 C ATOM 0 H LEU A 110 34.722 -0.452 22.479 1.00 0.00 H new ATOM 0 HA LEU A 110 32.997 1.169 20.793 1.00 0.00 H new ATOM 0 HB2 LEU A 110 35.327 1.053 20.189 1.00 0.00 H new ATOM 0 HB3 LEU A 110 35.347 -0.697 20.291 1.00 0.00 H new ATOM 0 HG LEU A 110 33.282 0.436 18.453 1.00 0.00 H new ATOM 0 HD11 LEU A 110 34.941 0.855 16.657 1.00 0.00 H new ATOM 0 HD12 LEU A 110 35.194 1.958 18.030 1.00 0.00 H new ATOM 0 HD13 LEU A 110 36.264 0.554 17.808 1.00 0.00 H new ATOM 0 HD21 LEU A 110 34.076 -1.455 17.051 1.00 0.00 H new ATOM 0 HD22 LEU A 110 35.397 -1.754 18.205 1.00 0.00 H new ATOM 0 HD23 LEU A 110 33.707 -1.997 18.706 1.00 0.00 H new