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 Single : A 27 GLN :FLIP amide:sc= -0.243 F(o=-1.4!,f=-0.24) USER MOD Single : A 32 THR OG1 : rot -73:sc= -4.62! USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -151:sc= -0.206 (180deg=-1.26!) USER MOD Single : A 47 SER OG : rot -23:sc= -6.45! USER MOD Single : A 48 ASN :FLIP amide:sc= -0.508 F(o=-1.3,f=-0.51) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.225 K(o=-0.22,f=-1.2) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 103 GLN : amide:sc= -0.295 K(o=-0.29,f=-0.97) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.718 17.524 1.803 1.00 0.00 N ATOM 344 CA GLN A 27 -8.629 17.558 2.763 1.00 0.00 C ATOM 345 C GLN A 27 -7.502 16.665 2.265 1.00 0.00 C ATOM 346 O GLN A 27 -6.356 17.098 2.139 1.00 0.00 O ATOM 347 CB GLN A 27 -9.118 17.070 4.126 1.00 0.00 C ATOM 348 CG GLN A 27 -9.972 18.156 4.783 1.00 0.00 C ATOM 349 CD GLN A 27 -9.130 18.963 5.764 1.00 0.00 C ATOM 350 OE1 GLN A 27 -8.209 18.363 6.468 1.00 0.00 O flip ATOM 351 NE2 GLN A 27 -9.315 20.173 5.894 1.00 0.00 N flip ATOM 0 HA GLN A 27 -8.267 18.581 2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.700 16.156 4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.268 16.827 4.763 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.386 18.815 4.020 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.815 17.701 5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.035 20.641 5.343 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.748 20.708 6.552 1.00 0.00 H new ATOM 360 N LEU A 28 -7.842 15.416 1.960 1.00 0.00 N ATOM 361 CA LEU A 28 -6.857 14.477 1.453 1.00 0.00 C ATOM 362 C LEU A 28 -6.009 15.141 0.369 1.00 0.00 C ATOM 363 O LEU A 28 -4.780 15.117 0.421 1.00 0.00 O ATOM 364 CB LEU A 28 -7.568 13.255 0.869 1.00 0.00 C ATOM 365 CG LEU A 28 -6.867 11.978 1.327 1.00 0.00 C ATOM 366 CD1 LEU A 28 -5.365 12.112 1.104 1.00 0.00 C ATOM 367 CD2 LEU A 28 -7.143 11.748 2.816 1.00 0.00 C ATOM 0 H LEU A 28 -8.784 15.037 2.055 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.208 14.166 2.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.610 13.243 1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.569 13.310 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.245 11.132 0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.866 11.200 1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.167 12.274 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.986 12.958 1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.642 10.836 3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.767 12.594 3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.217 11.649 2.976 1.00 0.00 H new ATOM 379 N ARG A 29 -6.683 15.735 -0.611 1.00 0.00 N ATOM 380 CA ARG A 29 -5.999 16.406 -1.712 1.00 0.00 C ATOM 381 C ARG A 29 -5.199 17.598 -1.200 1.00 0.00 C ATOM 382 O ARG A 29 -4.261 18.054 -1.851 1.00 0.00 O ATOM 383 CB ARG A 29 -7.026 16.890 -2.740 1.00 0.00 C ATOM 384 CG ARG A 29 -6.890 16.077 -4.029 1.00 0.00 C ATOM 385 CD ARG A 29 -8.195 16.157 -4.823 1.00 0.00 C ATOM 386 NE ARG A 29 -8.830 17.457 -4.622 1.00 0.00 N ATOM 387 CZ ARG A 29 -10.061 17.566 -4.120 1.00 0.00 C ATOM 388 NH1 ARG A 29 -10.741 16.500 -3.788 1.00 0.00 N ATOM 389 NH2 ARG A 29 -10.592 18.747 -3.957 1.00 0.00 N ATOM 0 H ARG A 29 -7.701 15.766 -0.666 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.316 15.696 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.034 16.786 -2.338 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.874 17.949 -2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.064 16.460 -4.628 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.658 15.038 -3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.994 16.003 -5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.870 15.362 -4.507 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.319 18.303 -4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.331 15.574 -3.912 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.682 16.594 -3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.066 19.582 -4.213 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.533 18.835 -3.573 1.00 0.00 H new ATOM 403 N GLU A 30 -5.581 18.106 -0.039 1.00 0.00 N ATOM 404 CA GLU A 30 -4.887 19.256 0.535 1.00 0.00 C ATOM 405 C GLU A 30 -3.668 18.810 1.336 1.00 0.00 C ATOM 406 O GLU A 30 -2.759 19.599 1.592 1.00 0.00 O ATOM 407 CB GLU A 30 -5.834 20.041 1.445 1.00 0.00 C ATOM 408 CG GLU A 30 -6.804 20.859 0.591 1.00 0.00 C ATOM 409 CD GLU A 30 -7.617 21.795 1.480 1.00 0.00 C ATOM 410 OE1 GLU A 30 -7.044 22.346 2.406 1.00 0.00 O ATOM 411 OE2 GLU A 30 -8.799 21.948 1.221 1.00 0.00 O ATOM 0 H GLU A 30 -6.356 17.749 0.520 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.555 19.894 -0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.388 19.357 2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.263 20.701 2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.251 21.436 -0.150 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.471 20.193 0.044 1.00 0.00 H new ATOM 418 N ILE A 31 -3.661 17.544 1.735 1.00 0.00 N ATOM 419 CA ILE A 31 -2.553 17.003 2.520 1.00 0.00 C ATOM 420 C ILE A 31 -1.515 16.343 1.631 1.00 0.00 C ATOM 421 O ILE A 31 -0.315 16.593 1.746 1.00 0.00 O ATOM 422 CB ILE A 31 -3.083 15.960 3.501 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.237 16.565 4.299 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.965 15.535 4.455 1.00 0.00 C ATOM 425 CD1 ILE A 31 -5.178 15.467 4.807 1.00 0.00 C ATOM 0 H ILE A 31 -4.403 16.875 1.531 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.086 17.832 3.052 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.435 15.086 2.952 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.844 17.133 5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.791 17.265 3.673 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.346 14.791 5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.142 15.107 3.883 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.609 16.404 5.009 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.993 15.919 5.373 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.586 14.917 3.959 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.625 14.783 5.451 1.00 0.00 H new ATOM 437 N THR A 32 -2.000 15.470 0.779 1.00 0.00 N ATOM 438 CA THR A 32 -1.145 14.712 -0.118 1.00 0.00 C ATOM 439 C THR A 32 -0.980 15.396 -1.468 1.00 0.00 C ATOM 440 O THR A 32 0.098 15.366 -2.060 1.00 0.00 O ATOM 441 CB THR A 32 -1.787 13.353 -0.330 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.722 13.453 -1.393 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.518 12.951 0.948 1.00 0.00 C ATOM 0 H THR A 32 -2.994 15.262 0.685 1.00 0.00 H new ATOM 0 HA THR A 32 -0.155 14.629 0.330 1.00 0.00 H new ATOM 0 HB THR A 32 -1.029 12.608 -0.572 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.509 13.952 -1.090 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.984 11.976 0.809 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.807 12.899 1.773 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.285 13.691 1.176 1.00 0.00 H new ATOM 451 N GLY A 33 -2.052 15.999 -1.957 1.00 0.00 N ATOM 452 CA GLY A 33 -2.000 16.671 -3.251 1.00 0.00 C ATOM 453 C GLY A 33 -2.060 15.661 -4.388 1.00 0.00 C ATOM 454 O GLY A 33 -1.408 15.830 -5.419 1.00 0.00 O ATOM 0 H GLY A 33 -2.957 16.039 -1.488 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.831 17.371 -3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.083 17.255 -3.326 1.00 0.00 H new ATOM 458 N ILE A 34 -2.832 14.603 -4.186 1.00 0.00 N ATOM 459 CA ILE A 34 -2.960 13.555 -5.188 1.00 0.00 C ATOM 460 C ILE A 34 -4.122 13.842 -6.137 1.00 0.00 C ATOM 461 O ILE A 34 -5.102 14.486 -5.764 1.00 0.00 O ATOM 462 CB ILE A 34 -3.161 12.215 -4.484 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.053 12.049 -3.431 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.127 11.078 -5.512 1.00 0.00 C ATOM 465 CD1 ILE A 34 -0.969 11.094 -3.910 1.00 0.00 C ATOM 0 H ILE A 34 -3.378 14.448 -3.339 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.049 13.521 -5.786 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.131 12.184 -3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.612 13.021 -3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.485 11.675 -2.502 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.271 10.124 -5.004 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.923 11.224 -6.242 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.163 11.076 -6.021 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.202 11.000 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.407 10.116 -4.107 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.521 11.482 -4.825 1.00 0.00 H new ATOM 477 N GLN A 35 -3.990 13.367 -7.373 1.00 0.00 N ATOM 478 CA GLN A 35 -5.014 13.582 -8.393 1.00 0.00 C ATOM 479 C GLN A 35 -5.663 12.261 -8.804 1.00 0.00 C ATOM 480 O GLN A 35 -6.198 12.141 -9.907 1.00 0.00 O ATOM 481 CB GLN A 35 -4.381 14.242 -9.621 1.00 0.00 C ATOM 482 CG GLN A 35 -2.870 14.364 -9.406 1.00 0.00 C ATOM 483 CD GLN A 35 -2.178 14.718 -10.718 1.00 0.00 C ATOM 484 OE1 GLN A 35 -2.364 15.816 -11.243 1.00 0.00 O ATOM 485 NE2 GLN A 35 -1.385 13.848 -11.281 1.00 0.00 N ATOM 0 H GLN A 35 -3.184 12.830 -7.693 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.784 14.231 -7.976 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.587 13.650 -10.513 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -4.818 15.227 -9.785 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -2.662 15.130 -8.659 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.473 13.425 -9.019 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.233 12.939 -10.844 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.917 14.077 -12.158 1.00 0.00 H new ATOM 494 N ASP A 36 -5.605 11.272 -7.920 1.00 0.00 N ATOM 495 CA ASP A 36 -6.180 9.964 -8.212 1.00 0.00 C ATOM 496 C ASP A 36 -7.256 9.595 -7.193 1.00 0.00 C ATOM 497 O ASP A 36 -7.035 8.751 -6.324 1.00 0.00 O ATOM 498 CB ASP A 36 -5.077 8.905 -8.195 1.00 0.00 C ATOM 499 CG ASP A 36 -5.640 7.556 -8.623 1.00 0.00 C ATOM 500 OD1 ASP A 36 -6.630 7.548 -9.335 1.00 0.00 O ATOM 501 OD2 ASP A 36 -5.073 6.550 -8.232 1.00 0.00 O ATOM 0 H ASP A 36 -5.169 11.349 -7.001 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.642 10.006 -9.199 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.269 9.200 -8.865 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.650 8.829 -7.195 1.00 0.00 H new ATOM 506 N PRO A 37 -8.410 10.203 -7.283 1.00 0.00 N ATOM 507 CA PRO A 37 -9.542 9.932 -6.355 1.00 0.00 C ATOM 508 C PRO A 37 -9.616 8.470 -5.953 1.00 0.00 C ATOM 509 O PRO A 37 -10.147 8.121 -4.899 1.00 0.00 O ATOM 510 CB PRO A 37 -10.749 10.336 -7.181 1.00 0.00 C ATOM 511 CG PRO A 37 -10.267 11.455 -8.048 1.00 0.00 C ATOM 512 CD PRO A 37 -8.773 11.214 -8.290 1.00 0.00 C ATOM 0 HA PRO A 37 -9.454 10.470 -5.411 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.115 9.502 -7.780 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.574 10.657 -6.544 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.813 11.476 -8.991 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.430 12.418 -7.563 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.585 10.855 -9.302 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.195 12.129 -8.164 1.00 0.00 H new ATOM 520 N SER A 38 -9.080 7.628 -6.809 1.00 0.00 N ATOM 521 CA SER A 38 -9.078 6.193 -6.563 1.00 0.00 C ATOM 522 C SER A 38 -8.076 5.824 -5.471 1.00 0.00 C ATOM 523 O SER A 38 -8.420 5.141 -4.502 1.00 0.00 O ATOM 524 CB SER A 38 -8.728 5.446 -7.851 1.00 0.00 C ATOM 525 OG SER A 38 -9.891 4.797 -8.349 1.00 0.00 O ATOM 0 H SER A 38 -8.638 7.908 -7.685 1.00 0.00 H new ATOM 0 HA SER A 38 -10.075 5.905 -6.229 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.340 6.142 -8.594 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.943 4.714 -7.659 1.00 0.00 H new ATOM 0 HG SER A 38 -9.670 4.319 -9.175 1.00 0.00 H new ATOM 531 N PHE A 39 -6.834 6.281 -5.619 1.00 0.00 N ATOM 532 CA PHE A 39 -5.818 5.976 -4.632 1.00 0.00 C ATOM 533 C PHE A 39 -6.122 6.740 -3.344 1.00 0.00 C ATOM 534 O PHE A 39 -5.790 6.297 -2.238 1.00 0.00 O ATOM 535 CB PHE A 39 -4.440 6.327 -5.215 1.00 0.00 C ATOM 536 CG PHE A 39 -3.630 7.107 -4.230 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.055 8.371 -3.840 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.442 6.574 -3.723 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.304 9.103 -2.936 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.682 7.317 -2.821 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.121 8.586 -2.428 1.00 0.00 C ATOM 0 H PHE A 39 -6.517 6.854 -6.401 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.814 4.914 -4.386 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.911 5.413 -5.485 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.564 6.906 -6.130 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.970 8.782 -4.241 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.114 5.591 -4.028 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.641 10.081 -2.625 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.760 6.915 -2.428 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.537 9.165 -1.727 1.00 0.00 H new ATOM 551 N LEU A 40 -6.798 7.876 -3.497 1.00 0.00 N ATOM 552 CA LEU A 40 -7.183 8.680 -2.349 1.00 0.00 C ATOM 553 C LEU A 40 -8.254 7.932 -1.572 1.00 0.00 C ATOM 554 O LEU A 40 -8.100 7.650 -0.382 1.00 0.00 O ATOM 555 CB LEU A 40 -7.726 10.039 -2.806 1.00 0.00 C ATOM 556 CG LEU A 40 -6.558 10.951 -3.212 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.570 11.210 -4.720 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.657 12.282 -2.469 1.00 0.00 C ATOM 0 H LEU A 40 -7.087 8.255 -4.399 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.312 8.854 -1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.406 9.906 -3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.299 10.502 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.626 10.451 -2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.734 11.858 -4.985 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.478 10.263 -5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.506 11.693 -4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.826 12.924 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.599 12.770 -2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.617 12.103 -1.395 1.00 0.00 H new ATOM 570 N HIS A 41 -9.332 7.589 -2.269 1.00 0.00 N ATOM 571 CA HIS A 41 -10.415 6.850 -1.650 1.00 0.00 C ATOM 572 C HIS A 41 -9.878 5.540 -1.091 1.00 0.00 C ATOM 573 O HIS A 41 -10.435 4.987 -0.142 1.00 0.00 O ATOM 574 CB HIS A 41 -11.519 6.569 -2.670 1.00 0.00 C ATOM 575 CG HIS A 41 -12.840 6.451 -1.961 1.00 0.00 C ATOM 576 ND1 HIS A 41 -13.597 7.561 -1.617 1.00 0.00 N ATOM 577 CD2 HIS A 41 -13.553 5.362 -1.525 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.710 7.118 -1.001 1.00 0.00 C ATOM 579 NE2 HIS A 41 -14.733 5.785 -0.920 1.00 0.00 N ATOM 0 H HIS A 41 -9.474 7.811 -3.254 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.836 7.446 -0.840 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.560 7.371 -3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.302 5.649 -3.212 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -13.245 4.333 -1.635 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -15.489 7.762 -0.619 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -15.459 5.202 -0.504 1.00 0.00 H new ATOM 587 N GLU A 42 -8.773 5.055 -1.666 1.00 0.00 N ATOM 588 CA GLU A 42 -8.173 3.822 -1.182 1.00 0.00 C ATOM 589 C GLU A 42 -7.645 4.055 0.223 1.00 0.00 C ATOM 590 O GLU A 42 -7.923 3.285 1.143 1.00 0.00 O ATOM 591 CB GLU A 42 -7.031 3.381 -2.100 1.00 0.00 C ATOM 592 CG GLU A 42 -6.388 2.112 -1.536 1.00 0.00 C ATOM 593 CD GLU A 42 -5.235 1.667 -2.429 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.491 0.942 -3.377 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.112 2.057 -2.152 1.00 0.00 O ATOM 0 H GLU A 42 -8.289 5.491 -2.451 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.926 3.034 -1.173 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.409 3.195 -3.105 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.287 4.174 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.025 2.298 -0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.132 1.318 -1.467 1.00 0.00 H new ATOM 602 N ALA A 43 -6.895 5.141 0.384 1.00 0.00 N ATOM 603 CA ALA A 43 -6.347 5.482 1.690 1.00 0.00 C ATOM 604 C ALA A 43 -7.473 5.644 2.710 1.00 0.00 C ATOM 605 O ALA A 43 -7.384 5.136 3.827 1.00 0.00 O ATOM 606 CB ALA A 43 -5.546 6.780 1.599 1.00 0.00 C ATOM 0 H ALA A 43 -6.656 5.792 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.689 4.675 2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.140 7.027 2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.728 6.654 0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.197 7.587 1.262 1.00 0.00 H new ATOM 612 N LEU A 44 -8.535 6.347 2.316 1.00 0.00 N ATOM 613 CA LEU A 44 -9.673 6.554 3.213 1.00 0.00 C ATOM 614 C LEU A 44 -10.322 5.217 3.553 1.00 0.00 C ATOM 615 O LEU A 44 -10.832 5.022 4.656 1.00 0.00 O ATOM 616 CB LEU A 44 -10.723 7.465 2.554 1.00 0.00 C ATOM 617 CG LEU A 44 -10.342 8.948 2.695 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.042 9.292 4.155 1.00 0.00 C ATOM 619 CD2 LEU A 44 -9.115 9.241 1.836 1.00 0.00 C ATOM 0 H LEU A 44 -8.632 6.777 1.396 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.305 7.028 4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.818 7.210 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.697 7.292 3.012 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.181 9.559 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.775 10.346 4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.925 9.096 4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.213 8.680 4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.844 10.292 1.935 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.283 8.619 2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.341 9.021 0.792 1.00 0.00 H new ATOM 631 N LYS A 45 -10.307 4.305 2.588 1.00 0.00 N ATOM 632 CA LYS A 45 -10.904 2.988 2.774 1.00 0.00 C ATOM 633 C LYS A 45 -10.048 2.123 3.702 1.00 0.00 C ATOM 634 O LYS A 45 -10.571 1.270 4.420 1.00 0.00 O ATOM 635 CB LYS A 45 -11.067 2.315 1.402 1.00 0.00 C ATOM 636 CG LYS A 45 -10.972 0.790 1.520 1.00 0.00 C ATOM 637 CD LYS A 45 -9.524 0.353 1.286 1.00 0.00 C ATOM 638 CE LYS A 45 -9.400 -1.153 1.523 1.00 0.00 C ATOM 639 NZ LYS A 45 -10.017 -1.502 2.832 1.00 0.00 N ATOM 0 H LYS A 45 -9.888 4.453 1.670 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.881 3.101 3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.030 2.590 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.297 2.679 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.306 0.469 2.507 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.629 0.316 0.791 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.219 0.598 0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.857 0.894 1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.893 -1.700 0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.351 -1.448 1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.543 -2.339 3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.912 -0.703 3.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -11.027 -1.708 2.696 1.00 0.00 H new ATOM 653 N ALA A 46 -8.738 2.341 3.684 1.00 0.00 N ATOM 654 CA ALA A 46 -7.838 1.561 4.530 1.00 0.00 C ATOM 655 C ALA A 46 -7.769 2.137 5.944 1.00 0.00 C ATOM 656 O ALA A 46 -7.523 1.408 6.905 1.00 0.00 O ATOM 657 CB ALA A 46 -6.437 1.544 3.918 1.00 0.00 C ATOM 0 H ALA A 46 -8.279 3.041 3.102 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.228 0.545 4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.770 0.961 4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.479 1.094 2.926 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.062 2.564 3.838 1.00 0.00 H new ATOM 663 N SER A 47 -7.975 3.445 6.065 1.00 0.00 N ATOM 664 CA SER A 47 -7.919 4.100 7.370 1.00 0.00 C ATOM 665 C SER A 47 -9.254 3.996 8.104 1.00 0.00 C ATOM 666 O SER A 47 -9.414 4.543 9.196 1.00 0.00 O ATOM 667 CB SER A 47 -7.548 5.569 7.199 1.00 0.00 C ATOM 668 OG SER A 47 -6.141 5.710 7.330 1.00 0.00 O ATOM 0 H SER A 47 -8.180 4.068 5.284 1.00 0.00 H new ATOM 0 HA SER A 47 -7.160 3.593 7.965 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.873 5.928 6.222 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.058 6.176 7.947 1.00 0.00 H new ATOM 0 HG SER A 47 -5.783 4.957 7.845 1.00 0.00 H new ATOM 674 N ASN A 48 -10.205 3.290 7.507 1.00 0.00 N ATOM 675 CA ASN A 48 -11.515 3.121 8.125 1.00 0.00 C ATOM 676 C ASN A 48 -12.285 4.439 8.154 1.00 0.00 C ATOM 677 O ASN A 48 -13.210 4.609 8.948 1.00 0.00 O ATOM 678 CB ASN A 48 -11.349 2.599 9.552 1.00 0.00 C ATOM 679 CG ASN A 48 -10.288 1.504 9.586 1.00 0.00 C ATOM 680 OD1 ASN A 48 -10.120 0.738 8.543 1.00 0.00 O flip ATOM 681 ND2 ASN A 48 -9.593 1.343 10.589 1.00 0.00 N flip ATOM 0 H ASN A 48 -10.097 2.829 6.604 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.080 2.404 7.530 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.063 3.415 10.216 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.299 2.208 9.918 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.726 1.943 11.403 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -8.884 0.610 10.606 1.00 0.00 H new ATOM 688 N GLY A 49 -11.903 5.367 7.283 1.00 0.00 N ATOM 689 CA GLY A 49 -12.575 6.661 7.223 1.00 0.00 C ATOM 690 C GLY A 49 -11.750 7.751 7.901 1.00 0.00 C ATOM 691 O GLY A 49 -12.162 8.910 7.948 1.00 0.00 O ATOM 0 H GLY A 49 -11.140 5.250 6.616 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.753 6.932 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.550 6.589 7.705 1.00 0.00 H new ATOM 695 N ASP A 50 -10.583 7.379 8.420 1.00 0.00 N ATOM 696 CA ASP A 50 -9.718 8.348 9.083 1.00 0.00 C ATOM 697 C ASP A 50 -8.808 9.025 8.062 1.00 0.00 C ATOM 698 O ASP A 50 -8.177 8.360 7.240 1.00 0.00 O ATOM 699 CB ASP A 50 -8.873 7.659 10.159 1.00 0.00 C ATOM 700 CG ASP A 50 -9.234 8.206 11.537 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.197 7.725 12.110 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.540 9.097 11.999 1.00 0.00 O ATOM 0 H ASP A 50 -10.219 6.427 8.395 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.343 9.104 9.558 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.041 6.582 10.131 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.814 7.822 9.960 1.00 0.00 H new ATOM 707 N ILE A 51 -8.763 10.353 8.109 1.00 0.00 N ATOM 708 CA ILE A 51 -7.948 11.119 7.174 1.00 0.00 C ATOM 709 C ILE A 51 -6.470 11.095 7.568 1.00 0.00 C ATOM 710 O ILE A 51 -5.612 10.786 6.746 1.00 0.00 O ATOM 711 CB ILE A 51 -8.478 12.566 7.108 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.821 12.922 5.658 1.00 0.00 C ATOM 713 CG2 ILE A 51 -7.439 13.564 7.638 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.729 14.152 5.642 1.00 0.00 C ATOM 0 H ILE A 51 -9.280 10.919 8.782 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.021 10.661 6.187 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.369 12.628 7.733 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.909 13.121 5.095 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.318 12.082 5.173 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.842 14.575 7.578 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.204 13.328 8.676 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.532 13.499 7.037 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.976 14.409 4.612 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.645 13.935 6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.214 14.990 6.112 1.00 0.00 H new ATOM 726 N THR A 52 -6.177 11.439 8.815 1.00 0.00 N ATOM 727 CA THR A 52 -4.797 11.466 9.284 1.00 0.00 C ATOM 728 C THR A 52 -4.089 10.150 8.993 1.00 0.00 C ATOM 729 O THR A 52 -3.015 10.130 8.396 1.00 0.00 O ATOM 730 CB THR A 52 -4.749 11.726 10.783 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.186 13.051 11.051 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.311 11.546 11.263 1.00 0.00 C ATOM 0 H THR A 52 -6.870 11.701 9.516 1.00 0.00 H new ATOM 0 HA THR A 52 -4.289 12.270 8.751 1.00 0.00 H new ATOM 0 HB THR A 52 -5.403 11.028 11.305 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.156 13.216 12.016 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.260 11.729 12.336 1.00 0.00 H new ATOM 0 HG22 THR A 52 -2.982 10.528 11.052 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.663 12.252 10.743 1.00 0.00 H new ATOM 740 N GLN A 53 -4.686 9.050 9.424 1.00 0.00 N ATOM 741 CA GLN A 53 -4.080 7.751 9.191 1.00 0.00 C ATOM 742 C GLN A 53 -3.917 7.530 7.696 1.00 0.00 C ATOM 743 O GLN A 53 -2.809 7.316 7.213 1.00 0.00 O ATOM 744 CB GLN A 53 -4.949 6.644 9.784 1.00 0.00 C ATOM 745 CG GLN A 53 -4.834 6.666 11.309 1.00 0.00 C ATOM 746 CD GLN A 53 -3.455 6.172 11.734 1.00 0.00 C ATOM 747 OE1 GLN A 53 -2.921 5.235 11.140 1.00 0.00 O ATOM 748 NE2 GLN A 53 -2.843 6.749 12.731 1.00 0.00 N ATOM 0 H GLN A 53 -5.573 9.030 9.928 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.103 7.724 9.674 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.988 6.783 9.485 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.634 5.674 9.399 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.997 7.678 11.680 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.607 6.036 11.750 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.287 7.525 13.222 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.920 6.424 13.020 1.00 0.00 H new ATOM 757 N ALA A 54 -5.032 7.617 6.971 1.00 0.00 N ATOM 758 CA ALA A 54 -5.016 7.446 5.524 1.00 0.00 C ATOM 759 C ALA A 54 -3.816 8.162 4.970 1.00 0.00 C ATOM 760 O ALA A 54 -2.939 7.577 4.333 1.00 0.00 O ATOM 761 CB ALA A 54 -6.287 8.042 4.916 1.00 0.00 C ATOM 0 H ALA A 54 -5.954 7.805 7.364 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.969 6.385 5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.269 7.911 3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.160 7.535 5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.339 9.105 5.152 1.00 0.00 H new ATOM 767 N VAL A 55 -3.784 9.433 5.271 1.00 0.00 N ATOM 768 CA VAL A 55 -2.694 10.281 4.870 1.00 0.00 C ATOM 769 C VAL A 55 -1.397 9.533 5.105 1.00 0.00 C ATOM 770 O VAL A 55 -0.626 9.287 4.180 1.00 0.00 O ATOM 771 CB VAL A 55 -2.750 11.559 5.705 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.344 12.095 5.941 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.594 12.605 4.982 1.00 0.00 C ATOM 0 H VAL A 55 -4.513 9.910 5.801 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.760 10.546 3.815 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.204 11.335 6.670 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.397 13.006 6.537 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.754 11.348 6.472 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.873 12.315 4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.633 13.516 5.579 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.148 12.825 4.012 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.604 12.222 4.838 1.00 0.00 H new ATOM 783 N SER A 56 -1.201 9.142 6.353 1.00 0.00 N ATOM 784 CA SER A 56 -0.023 8.379 6.749 1.00 0.00 C ATOM 785 C SER A 56 0.218 7.236 5.767 1.00 0.00 C ATOM 786 O SER A 56 1.315 7.084 5.225 1.00 0.00 O ATOM 787 CB SER A 56 -0.228 7.807 8.151 1.00 0.00 C ATOM 788 OG SER A 56 1.039 7.565 8.749 1.00 0.00 O ATOM 0 H SER A 56 -1.847 9.341 7.117 1.00 0.00 H new ATOM 0 HA SER A 56 0.843 9.042 6.746 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.803 8.504 8.760 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.801 6.881 8.098 1.00 0.00 H new ATOM 0 HG SER A 56 0.911 7.200 9.649 1.00 0.00 H new ATOM 794 N LEU A 57 -0.821 6.434 5.548 1.00 0.00 N ATOM 795 CA LEU A 57 -0.732 5.297 4.635 1.00 0.00 C ATOM 796 C LEU A 57 -0.151 5.712 3.296 1.00 0.00 C ATOM 797 O LEU A 57 0.604 4.968 2.670 1.00 0.00 O ATOM 798 CB LEU A 57 -2.122 4.699 4.386 1.00 0.00 C ATOM 799 CG LEU A 57 -2.904 4.608 5.693 1.00 0.00 C ATOM 800 CD1 LEU A 57 -4.236 3.902 5.441 1.00 0.00 C ATOM 801 CD2 LEU A 57 -2.090 3.828 6.725 1.00 0.00 C ATOM 0 H LEU A 57 -1.733 6.550 5.989 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.080 4.559 5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.667 5.315 3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.024 3.708 3.943 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.095 5.611 6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.795 3.837 6.374 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.815 4.467 4.710 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.049 2.898 5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.650 3.764 7.658 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.894 2.823 6.350 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.144 4.339 6.904 1.00 0.00 H new ATOM 813 N LEU A 58 -0.546 6.886 2.848 1.00 0.00 N ATOM 814 CA LEU A 58 -0.103 7.383 1.553 1.00 0.00 C ATOM 815 C LEU A 58 1.289 8.003 1.594 1.00 0.00 C ATOM 816 O LEU A 58 2.162 7.613 0.823 1.00 0.00 O ATOM 817 CB LEU A 58 -1.111 8.392 1.007 1.00 0.00 C ATOM 818 CG LEU A 58 -2.526 7.790 1.054 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.566 8.890 0.832 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.681 6.723 -0.038 1.00 0.00 C ATOM 0 H LEU A 58 -1.170 7.514 3.355 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.042 6.520 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.076 9.309 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.853 8.660 -0.018 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.679 7.333 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.566 8.458 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.470 9.645 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.404 9.353 -0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.686 6.303 0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.518 7.176 -1.016 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.950 5.931 0.121 1.00 0.00 H new ATOM 832 N THR A 59 1.500 8.957 2.482 1.00 0.00 N ATOM 833 CA THR A 59 2.808 9.596 2.573 1.00 0.00 C ATOM 834 C THR A 59 3.853 8.531 2.823 1.00 0.00 C ATOM 835 O THR A 59 5.034 8.712 2.526 1.00 0.00 O ATOM 836 CB THR A 59 2.849 10.645 3.691 1.00 0.00 C ATOM 837 OG1 THR A 59 3.732 10.206 4.714 1.00 0.00 O ATOM 838 CG2 THR A 59 1.455 10.845 4.271 1.00 0.00 C ATOM 0 H THR A 59 0.802 9.304 3.140 1.00 0.00 H new ATOM 0 HA THR A 59 3.010 10.113 1.635 1.00 0.00 H new ATOM 0 HB THR A 59 3.201 11.592 3.282 1.00 0.00 H new ATOM 0 HG1 THR A 59 3.762 10.875 5.430 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.495 11.592 5.064 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.780 11.185 3.486 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.092 9.902 4.679 1.00 0.00 H new ATOM 1457 N ASP A 101 18.603 -25.684 3.422 1.00 0.00 N ATOM 1458 CA ASP A 101 17.430 -26.550 3.491 1.00 0.00 C ATOM 1459 C ASP A 101 16.663 -26.534 2.170 1.00 0.00 C ATOM 1460 O ASP A 101 16.502 -27.571 1.520 1.00 0.00 O ATOM 1461 CB ASP A 101 16.509 -26.083 4.619 1.00 0.00 C ATOM 1462 CG ASP A 101 16.131 -27.263 5.508 1.00 0.00 C ATOM 1463 OD1 ASP A 101 15.998 -28.355 4.982 1.00 0.00 O ATOM 1464 OD2 ASP A 101 15.981 -27.055 6.701 1.00 0.00 O ATOM 0 HA ASP A 101 17.767 -27.568 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 101 17.007 -25.316 5.212 1.00 0.00 H new ATOM 0 HB3 ASP A 101 15.610 -25.630 4.201 1.00 0.00 H new ATOM 1469 N LEU A 102 16.196 -25.355 1.776 1.00 0.00 N ATOM 1470 CA LEU A 102 15.448 -25.225 0.531 1.00 0.00 C ATOM 1471 C LEU A 102 16.380 -25.126 -0.651 1.00 0.00 C ATOM 1472 O LEU A 102 16.032 -25.527 -1.739 1.00 0.00 O ATOM 1473 CB LEU A 102 14.589 -23.966 0.547 1.00 0.00 C ATOM 1474 CG LEU A 102 15.504 -22.751 0.765 1.00 0.00 C ATOM 1475 CD1 LEU A 102 15.993 -22.188 -0.580 1.00 0.00 C ATOM 1476 CD2 LEU A 102 14.738 -21.667 1.520 1.00 0.00 C ATOM 0 H LEU A 102 16.320 -24.485 2.293 1.00 0.00 H new ATOM 0 HA LEU A 102 14.821 -26.112 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 102 14.046 -23.867 -0.393 1.00 0.00 H new ATOM 0 HB3 LEU A 102 13.844 -24.026 1.341 1.00 0.00 H new ATOM 0 HG LEU A 102 16.370 -23.068 1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 102 16.639 -21.329 -0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 102 16.551 -22.957 -1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 102 15.136 -21.879 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 102 15.386 -20.805 1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 102 13.866 -21.366 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 102 14.414 -22.056 2.485 1.00 0.00 H new ATOM 1488 N GLN A 103 17.556 -24.569 -0.445 1.00 0.00 N ATOM 1489 CA GLN A 103 18.495 -24.416 -1.541 1.00 0.00 C ATOM 1490 C GLN A 103 18.992 -25.769 -1.983 1.00 0.00 C ATOM 1491 O GLN A 103 19.246 -26.009 -3.164 1.00 0.00 O ATOM 1492 CB GLN A 103 19.666 -23.548 -1.094 1.00 0.00 C ATOM 1493 CG GLN A 103 19.897 -22.421 -2.105 1.00 0.00 C ATOM 1494 CD GLN A 103 20.736 -22.932 -3.271 1.00 0.00 C ATOM 1495 OE1 GLN A 103 20.271 -23.757 -4.056 1.00 0.00 O ATOM 1496 NE2 GLN A 103 21.952 -22.488 -3.429 1.00 0.00 N ATOM 0 H GLN A 103 17.882 -24.219 0.456 1.00 0.00 H new ATOM 0 HA GLN A 103 17.994 -23.934 -2.381 1.00 0.00 H new ATOM 0 HB2 GLN A 103 19.463 -23.128 -0.109 1.00 0.00 H new ATOM 0 HB3 GLN A 103 20.566 -24.156 -1.002 1.00 0.00 H new ATOM 0 HG2 GLN A 103 18.941 -22.047 -2.470 1.00 0.00 H new ATOM 0 HG3 GLN A 103 20.402 -21.585 -1.621 1.00 0.00 H new ATOM 0 HE21 GLN A 103 22.334 -21.804 -2.776 1.00 0.00 H new ATOM 0 HE22 GLN A 103 22.521 -22.825 -4.206 1.00 0.00 H new ATOM 1505 N ALA A 104 19.115 -26.647 -1.019 1.00 0.00 N ATOM 1506 CA ALA A 104 19.573 -27.982 -1.284 1.00 0.00 C ATOM 1507 C ALA A 104 18.428 -28.837 -1.808 1.00 0.00 C ATOM 1508 O ALA A 104 18.565 -29.506 -2.831 1.00 0.00 O ATOM 1509 CB ALA A 104 20.155 -28.576 -0.009 1.00 0.00 C ATOM 0 H ALA A 104 18.902 -26.457 -0.040 1.00 0.00 H new ATOM 0 HA ALA A 104 20.350 -27.957 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 104 20.504 -29.590 -0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 104 20.991 -27.964 0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 104 19.387 -28.600 0.764 1.00 0.00 H new ATOM 1515 N ALA A 105 17.288 -28.791 -1.126 1.00 0.00 N ATOM 1516 CA ALA A 105 16.130 -29.550 -1.577 1.00 0.00 C ATOM 1517 C ALA A 105 15.718 -29.047 -2.955 1.00 0.00 C ATOM 1518 O ALA A 105 15.412 -29.827 -3.861 1.00 0.00 O ATOM 1519 CB ALA A 105 14.971 -29.372 -0.593 1.00 0.00 C ATOM 0 H ALA A 105 17.143 -28.247 -0.275 1.00 0.00 H new ATOM 0 HA ALA A 105 16.384 -30.609 -1.630 1.00 0.00 H new ATOM 0 HB1 ALA A 105 14.109 -29.943 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 105 15.272 -29.729 0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 105 14.705 -28.317 -0.531 1.00 0.00 H new ATOM 1525 N ILE A 106 15.732 -27.728 -3.096 1.00 0.00 N ATOM 1526 CA ILE A 106 15.376 -27.081 -4.349 1.00 0.00 C ATOM 1527 C ILE A 106 16.378 -27.417 -5.432 1.00 0.00 C ATOM 1528 O ILE A 106 16.001 -27.670 -6.563 1.00 0.00 O ATOM 1529 CB ILE A 106 15.351 -25.573 -4.183 1.00 0.00 C ATOM 1530 CG1 ILE A 106 14.198 -25.169 -3.253 1.00 0.00 C ATOM 1531 CG2 ILE A 106 15.156 -24.928 -5.551 1.00 0.00 C ATOM 1532 CD1 ILE A 106 12.920 -24.967 -4.070 1.00 0.00 C ATOM 0 H ILE A 106 15.989 -27.082 -2.350 1.00 0.00 H new ATOM 0 HA ILE A 106 14.388 -27.444 -4.632 1.00 0.00 H new ATOM 0 HB ILE A 106 16.291 -25.237 -3.746 1.00 0.00 H new ATOM 0 HG12 ILE A 106 14.040 -25.940 -2.498 1.00 0.00 H new ATOM 0 HG13 ILE A 106 14.451 -24.251 -2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 106 15.137 -23.844 -5.443 1.00 0.00 H new ATOM 0 HG22 ILE A 106 15.978 -25.212 -6.208 1.00 0.00 H new ATOM 0 HG23 ILE A 106 14.214 -25.266 -5.982 1.00 0.00 H new ATOM 0 HD11 ILE A 106 12.105 -24.680 -3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 106 13.080 -24.181 -4.808 1.00 0.00 H new ATOM 0 HD13 ILE A 106 12.663 -25.896 -4.580 1.00 0.00 H new ATOM 1544 N ALA A 107 17.656 -27.394 -5.080 1.00 0.00 N ATOM 1545 CA ALA A 107 18.708 -27.683 -6.045 1.00 0.00 C ATOM 1546 C ALA A 107 18.657 -29.140 -6.487 1.00 0.00 C ATOM 1547 O ALA A 107 18.708 -29.439 -7.680 1.00 0.00 O ATOM 1548 CB ALA A 107 20.067 -27.391 -5.422 1.00 0.00 C ATOM 0 H ALA A 107 17.988 -27.180 -4.140 1.00 0.00 H new ATOM 0 HA ALA A 107 18.555 -27.050 -6.919 1.00 0.00 H new ATOM 0 HB1 ALA A 107 20.853 -27.608 -6.145 1.00 0.00 H new ATOM 0 HB2 ALA A 107 20.118 -26.341 -5.135 1.00 0.00 H new ATOM 0 HB3 ALA A 107 20.204 -28.015 -4.539 1.00 0.00 H new ATOM 1554 N LEU A 108 18.561 -30.042 -5.521 1.00 0.00 N ATOM 1555 CA LEU A 108 18.509 -31.467 -5.821 1.00 0.00 C ATOM 1556 C LEU A 108 17.302 -31.789 -6.696 1.00 0.00 C ATOM 1557 O LEU A 108 17.381 -32.624 -7.597 1.00 0.00 O ATOM 1558 CB LEU A 108 18.429 -32.267 -4.518 1.00 0.00 C ATOM 1559 CG LEU A 108 19.446 -33.411 -4.553 1.00 0.00 C ATOM 1560 CD1 LEU A 108 19.598 -34.000 -3.149 1.00 0.00 C ATOM 1561 CD2 LEU A 108 18.956 -34.501 -5.511 1.00 0.00 C ATOM 0 H LEU A 108 18.518 -29.815 -4.528 1.00 0.00 H new ATOM 0 HA LEU A 108 19.414 -31.741 -6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 108 18.629 -31.616 -3.667 1.00 0.00 H new ATOM 0 HB3 LEU A 108 17.423 -32.665 -4.385 1.00 0.00 H new ATOM 0 HG LEU A 108 20.408 -33.031 -4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 108 20.322 -34.815 -3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 108 19.945 -33.226 -2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 108 18.635 -34.380 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 108 19.680 -35.316 -5.536 1.00 0.00 H new ATOM 0 HD22 LEU A 108 17.994 -34.881 -5.168 1.00 0.00 H new ATOM 0 HD23 LEU A 108 18.845 -34.083 -6.512 1.00 0.00 H new ATOM 1573 N SER A 109 16.181 -31.128 -6.424 1.00 0.00 N ATOM 1574 CA SER A 109 14.965 -31.366 -7.195 1.00 0.00 C ATOM 1575 C SER A 109 14.901 -30.470 -8.426 1.00 0.00 C ATOM 1576 O SER A 109 14.179 -30.758 -9.379 1.00 0.00 O ATOM 1577 CB SER A 109 13.745 -31.107 -6.319 1.00 0.00 C ATOM 1578 OG SER A 109 13.050 -32.329 -6.105 1.00 0.00 O ATOM 0 H SER A 109 16.089 -30.431 -5.685 1.00 0.00 H new ATOM 0 HA SER A 109 14.975 -32.404 -7.528 1.00 0.00 H new ATOM 0 HB2 SER A 109 14.053 -30.679 -5.365 1.00 0.00 H new ATOM 0 HB3 SER A 109 13.088 -30.381 -6.797 1.00 0.00 H new ATOM 0 HG SER A 109 12.266 -32.165 -5.540 1.00 0.00 H new ATOM 1584 N LEU A 110 15.652 -29.385 -8.394 1.00 0.00 N ATOM 1585 CA LEU A 110 15.671 -28.447 -9.511 1.00 0.00 C ATOM 1586 C LEU A 110 16.621 -28.954 -10.581 1.00 0.00 C ATOM 1587 O LEU A 110 16.485 -28.641 -11.763 1.00 0.00 O ATOM 1588 CB LEU A 110 16.122 -27.063 -9.025 1.00 0.00 C ATOM 1589 CG LEU A 110 16.467 -26.185 -10.227 1.00 0.00 C ATOM 1590 CD1 LEU A 110 15.237 -26.047 -11.123 1.00 0.00 C ATOM 1591 CD2 LEU A 110 16.900 -24.807 -9.730 1.00 0.00 C ATOM 0 H LEU A 110 16.256 -29.128 -7.613 1.00 0.00 H new ATOM 0 HA LEU A 110 14.668 -28.364 -9.929 1.00 0.00 H new ATOM 0 HB2 LEU A 110 15.331 -26.597 -8.437 1.00 0.00 H new ATOM 0 HB3 LEU A 110 16.989 -27.161 -8.372 1.00 0.00 H new ATOM 0 HG LEU A 110 17.278 -26.638 -10.797 1.00 0.00 H new ATOM 0 HD11 LEU A 110 15.481 -25.421 -11.981 1.00 0.00 H new ATOM 0 HD12 LEU A 110 14.927 -27.033 -11.469 1.00 0.00 H new ATOM 0 HD13 LEU A 110 14.425 -25.589 -10.558 1.00 0.00 H new ATOM 0 HD21 LEU A 110 17.148 -24.174 -10.582 1.00 0.00 H new ATOM 0 HD22 LEU A 110 16.087 -24.352 -9.165 1.00 0.00 H new ATOM 0 HD23 LEU A 110 17.775 -24.910 -9.088 1.00 0.00 H new