USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 363 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 1 ARG N :NH3+ 168:sc= -0.99 (180deg=-1.78) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -90:sc= -0.93 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -48:sc= 1.12 USER MOD Single : A 39 HIS : no HE2:sc= -0.765 K(o=-0.77,f=-2.6) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.0712 X(o=-0.071,f=-0.071) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.259 11.826 7.435 1.00 0.00 N ATOM 2 CA ARG A 1 14.630 12.240 8.817 1.00 0.00 C ATOM 3 C ARG A 1 16.023 12.877 8.799 1.00 0.00 C ATOM 4 O ARG A 1 16.495 13.309 7.748 1.00 0.00 O ATOM 5 CB ARG A 1 14.555 11.014 9.739 1.00 0.00 C ATOM 6 CG ARG A 1 15.604 9.977 9.336 1.00 0.00 C ATOM 7 CD ARG A 1 15.357 8.675 10.100 1.00 0.00 C ATOM 8 NE ARG A 1 16.423 7.711 9.816 1.00 0.00 N ATOM 9 CZ ARG A 1 17.587 7.674 10.481 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.866 8.513 11.449 1.00 0.00 N ATOM 11 NH2 ARG A 1 18.474 6.774 10.152 1.00 0.00 N ATOM 0 H1 ARG A 1 13.416 11.218 7.469 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.054 12.670 6.863 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.048 11.301 7.006 1.00 0.00 H new ATOM 0 HA ARG A 1 13.937 12.988 9.201 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.715 11.319 10.773 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.560 10.573 9.687 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.557 9.795 8.262 1.00 0.00 H new ATOM 0 HG3 ARG A 1 16.604 10.353 9.552 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.314 8.876 11.171 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.392 8.255 9.815 1.00 0.00 H new ATOM 0 HE ARG A 1 16.272 7.030 9.071 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.187 9.224 11.719 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.762 8.454 11.932 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.276 6.114 9.400 1.00 0.00 H new ATOM 0 HH22 ARG A 1 19.365 6.731 10.647 1.00 0.00 H new ATOM 25 N SER A 2 16.675 12.948 9.956 1.00 0.00 N ATOM 26 CA SER A 2 17.951 13.655 10.073 1.00 0.00 C ATOM 27 C SER A 2 19.017 13.126 9.108 1.00 0.00 C ATOM 28 O SER A 2 19.955 13.845 8.770 1.00 0.00 O ATOM 29 CB SER A 2 18.469 13.542 11.505 1.00 0.00 C ATOM 30 OG SER A 2 19.633 14.345 11.646 1.00 0.00 O ATOM 0 H SER A 2 16.344 12.527 10.824 1.00 0.00 H new ATOM 0 HA SER A 2 17.763 14.696 9.810 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.702 13.866 12.208 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.699 12.503 11.740 1.00 0.00 H new ATOM 0 HG SER A 2 19.968 14.277 12.564 1.00 0.00 H new ATOM 36 N LEU A 3 18.894 11.869 8.692 1.00 0.00 N ATOM 37 CA LEU A 3 19.891 11.252 7.818 1.00 0.00 C ATOM 38 C LEU A 3 20.087 12.028 6.513 1.00 0.00 C ATOM 39 O LEU A 3 21.156 11.959 5.907 1.00 0.00 O ATOM 40 CB LEU A 3 19.461 9.814 7.503 1.00 0.00 C ATOM 41 CG LEU A 3 20.562 9.093 6.720 1.00 0.00 C ATOM 42 CD1 LEU A 3 21.783 8.885 7.620 1.00 0.00 C ATOM 43 CD2 LEU A 3 20.040 7.732 6.253 1.00 0.00 C ATOM 0 H LEU A 3 18.117 11.258 8.944 1.00 0.00 H new ATOM 0 HA LEU A 3 20.845 11.262 8.345 1.00 0.00 H new ATOM 0 HB2 LEU A 3 19.252 9.278 8.429 1.00 0.00 H new ATOM 0 HB3 LEU A 3 18.538 9.821 6.924 1.00 0.00 H new ATOM 0 HG LEU A 3 20.847 9.695 5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 3 22.565 8.372 7.060 1.00 0.00 H new ATOM 0 HD12 LEU A 3 22.155 9.852 7.958 1.00 0.00 H new ATOM 0 HD13 LEU A 3 21.500 8.283 8.483 1.00 0.00 H new ATOM 0 HD21 LEU A 3 20.821 7.215 5.695 1.00 0.00 H new ATOM 0 HD22 LEU A 3 19.757 7.134 7.119 1.00 0.00 H new ATOM 0 HD23 LEU A 3 19.171 7.876 5.612 1.00 0.00 H new ATOM 55 N LEU A 4 19.063 12.754 6.069 1.00 0.00 N ATOM 56 CA LEU A 4 19.153 13.501 4.814 1.00 0.00 C ATOM 57 C LEU A 4 20.304 14.511 4.815 1.00 0.00 C ATOM 58 O LEU A 4 20.823 14.864 3.755 1.00 0.00 O ATOM 59 CB LEU A 4 17.835 14.226 4.533 1.00 0.00 C ATOM 60 CG LEU A 4 16.821 13.251 3.926 1.00 0.00 C ATOM 61 CD1 LEU A 4 16.081 12.506 5.039 1.00 0.00 C ATOM 62 CD2 LEU A 4 15.807 14.024 3.079 1.00 0.00 C ATOM 0 H LEU A 4 18.169 12.841 6.553 1.00 0.00 H new ATOM 0 HA LEU A 4 19.353 12.774 4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 4 17.438 14.648 5.456 1.00 0.00 H new ATOM 0 HB3 LEU A 4 18.006 15.058 3.850 1.00 0.00 H new ATOM 0 HG LEU A 4 17.352 12.533 3.301 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.362 11.815 4.599 1.00 0.00 H new ATOM 0 HD12 LEU A 4 16.797 11.949 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.556 13.223 5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.087 13.328 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.284 14.746 3.706 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.327 14.549 2.278 1.00 0.00 H new ATOM 74 N GLU A 5 20.701 14.978 5.996 1.00 0.00 N ATOM 75 CA GLU A 5 21.777 15.966 6.102 1.00 0.00 C ATOM 76 C GLU A 5 23.149 15.371 5.751 1.00 0.00 C ATOM 77 O GLU A 5 24.056 16.095 5.338 1.00 0.00 O ATOM 78 CB GLU A 5 21.806 16.521 7.529 1.00 0.00 C ATOM 79 CG GLU A 5 22.795 17.688 7.625 1.00 0.00 C ATOM 80 CD GLU A 5 22.282 18.907 6.857 1.00 0.00 C ATOM 81 OE1 GLU A 5 21.078 19.031 6.692 1.00 0.00 O ATOM 82 OE2 GLU A 5 23.107 19.704 6.443 1.00 0.00 O ATOM 0 H GLU A 5 20.299 14.692 6.889 1.00 0.00 H new ATOM 0 HA GLU A 5 21.575 16.761 5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 5 20.809 16.855 7.817 1.00 0.00 H new ATOM 0 HB3 GLU A 5 22.092 15.734 8.227 1.00 0.00 H new ATOM 0 HG2 GLU A 5 22.951 17.952 8.671 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.762 17.383 7.226 1.00 0.00 H new ATOM 89 N GLY A 6 23.294 14.056 5.891 1.00 0.00 N ATOM 90 CA GLY A 6 24.532 13.371 5.522 1.00 0.00 C ATOM 91 C GLY A 6 25.575 13.353 6.645 1.00 0.00 C ATOM 92 O GLY A 6 26.589 12.663 6.524 1.00 0.00 O ATOM 0 H GLY A 6 22.568 13.441 6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 6 24.300 12.345 5.235 1.00 0.00 H new ATOM 0 HA3 GLY A 6 24.961 13.857 4.646 1.00 0.00 H new ATOM 96 N GLU A 7 25.344 14.095 7.730 1.00 0.00 N ATOM 97 CA GLU A 7 26.250 14.058 8.873 1.00 0.00 C ATOM 98 C GLU A 7 26.374 12.633 9.403 1.00 0.00 C ATOM 99 O GLU A 7 25.402 11.878 9.404 1.00 0.00 O ATOM 100 CB GLU A 7 25.732 14.973 9.985 1.00 0.00 C ATOM 101 CG GLU A 7 25.708 16.423 9.487 1.00 0.00 C ATOM 102 CD GLU A 7 25.279 17.396 10.590 1.00 0.00 C ATOM 103 OE1 GLU A 7 24.831 16.953 11.638 1.00 0.00 O ATOM 104 OE2 GLU A 7 25.405 18.589 10.366 1.00 0.00 O ATOM 0 H GLU A 7 24.546 14.721 7.838 1.00 0.00 H new ATOM 0 HA GLU A 7 27.231 14.405 8.548 1.00 0.00 H new ATOM 0 HB2 GLU A 7 24.731 14.665 10.287 1.00 0.00 H new ATOM 0 HB3 GLU A 7 26.370 14.890 10.865 1.00 0.00 H new ATOM 0 HG2 GLU A 7 26.698 16.699 9.124 1.00 0.00 H new ATOM 0 HG3 GLU A 7 25.024 16.506 8.643 1.00 0.00 H new ATOM 111 N ILE A 8 27.571 12.267 9.852 1.00 0.00 N ATOM 112 CA ILE A 8 27.778 10.948 10.447 1.00 0.00 C ATOM 113 C ILE A 8 26.835 10.752 11.638 1.00 0.00 C ATOM 114 O ILE A 8 26.546 11.726 12.338 1.00 0.00 O ATOM 115 CB ILE A 8 29.231 10.802 10.914 1.00 0.00 C ATOM 116 CG1 ILE A 8 29.585 11.933 11.888 1.00 0.00 C ATOM 117 CG2 ILE A 8 30.162 10.872 9.703 1.00 0.00 C ATOM 118 CD1 ILE A 8 30.918 11.634 12.580 1.00 0.00 C ATOM 0 H ILE A 8 28.403 12.855 9.817 1.00 0.00 H new ATOM 0 HA ILE A 8 27.565 10.190 9.693 1.00 0.00 H new ATOM 0 HB ILE A 8 29.349 9.843 11.418 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.650 12.879 11.351 1.00 0.00 H new ATOM 0 HG13 ILE A 8 28.796 12.042 12.632 1.00 0.00 H new ATOM 0 HG21 ILE A 8 31.196 10.768 10.032 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.919 10.066 9.010 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.035 11.832 9.202 1.00 0.00 H new ATOM 0 HD11 ILE A 8 31.160 12.443 13.269 1.00 0.00 H new ATOM 0 HD12 ILE A 8 30.839 10.698 13.133 1.00 0.00 H new ATOM 0 HD13 ILE A 8 31.705 11.548 11.831 1.00 0.00 H new ATOM 130 N PRO A 9 26.330 9.558 11.884 1.00 0.00 N ATOM 131 CA PRO A 9 25.472 9.319 13.085 1.00 0.00 C ATOM 132 C PRO A 9 26.222 9.673 14.367 1.00 0.00 C ATOM 133 O PRO A 9 27.422 9.419 14.484 1.00 0.00 O ATOM 134 CB PRO A 9 25.119 7.829 13.026 1.00 0.00 C ATOM 135 CG PRO A 9 25.407 7.396 11.629 1.00 0.00 C ATOM 136 CD PRO A 9 26.507 8.318 11.107 1.00 0.00 C ATOM 0 HA PRO A 9 24.577 9.941 13.087 1.00 0.00 H new ATOM 0 HB2 PRO A 9 25.711 7.259 13.742 1.00 0.00 H new ATOM 0 HB3 PRO A 9 24.071 7.666 13.277 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.729 6.355 11.604 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.514 7.468 11.009 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.496 7.887 11.262 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.402 8.499 10.037 1.00 0.00 H new ATOM 144 N PHE A 10 25.514 10.259 15.325 1.00 0.00 N ATOM 145 CA PHE A 10 26.154 10.750 16.544 1.00 0.00 C ATOM 146 C PHE A 10 26.941 9.715 17.373 1.00 0.00 C ATOM 147 O PHE A 10 27.912 10.127 18.014 1.00 0.00 O ATOM 148 CB PHE A 10 25.094 11.386 17.444 1.00 0.00 C ATOM 149 CG PHE A 10 25.645 12.465 18.345 1.00 0.00 C ATOM 150 CD1 PHE A 10 26.419 12.119 19.459 1.00 0.00 C ATOM 151 CD2 PHE A 10 25.383 13.811 18.065 1.00 0.00 C ATOM 152 CE1 PHE A 10 26.932 13.119 20.293 1.00 0.00 C ATOM 153 CE2 PHE A 10 25.894 14.812 18.900 1.00 0.00 C ATOM 154 CZ PHE A 10 26.669 14.466 20.014 1.00 0.00 C ATOM 0 H PHE A 10 24.505 10.406 15.285 1.00 0.00 H new ATOM 0 HA PHE A 10 26.901 11.462 16.192 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.306 11.809 16.822 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.635 10.610 18.057 1.00 0.00 H new ATOM 0 HD1 PHE A 10 26.620 11.080 19.675 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.787 14.078 17.205 1.00 0.00 H new ATOM 0 HE1 PHE A 10 27.530 12.852 21.151 1.00 0.00 H new ATOM 0 HE2 PHE A 10 25.691 15.851 18.685 1.00 0.00 H new ATOM 0 HZ PHE A 10 27.064 15.238 20.658 1.00 0.00 H new ATOM 164 N PRO A 11 26.606 8.430 17.409 1.00 0.00 N ATOM 165 CA PRO A 11 27.408 7.453 18.222 1.00 0.00 C ATOM 166 C PRO A 11 28.885 7.406 17.804 1.00 0.00 C ATOM 167 O PRO A 11 29.176 7.406 16.600 1.00 0.00 O ATOM 168 CB PRO A 11 26.742 6.100 17.956 1.00 0.00 C ATOM 169 CG PRO A 11 25.346 6.422 17.555 1.00 0.00 C ATOM 170 CD PRO A 11 25.409 7.772 16.845 1.00 0.00 C ATOM 0 HA PRO A 11 27.415 7.735 19.275 1.00 0.00 H new ATOM 0 HB2 PRO A 11 27.261 5.554 17.169 1.00 0.00 H new ATOM 0 HB3 PRO A 11 26.760 5.471 18.846 1.00 0.00 H new ATOM 0 HG2 PRO A 11 24.943 5.653 16.895 1.00 0.00 H new ATOM 0 HG3 PRO A 11 24.692 6.470 18.426 1.00 0.00 H new ATOM 0 HD2 PRO A 11 25.495 7.649 15.765 1.00 0.00 H new ATOM 0 HD3 PRO A 11 24.509 8.359 17.028 1.00 0.00 H new ATOM 178 N PRO A 12 29.826 7.320 18.729 1.00 0.00 N ATOM 179 CA PRO A 12 31.256 7.108 18.344 1.00 0.00 C ATOM 180 C PRO A 12 31.434 5.803 17.571 1.00 0.00 C ATOM 181 O PRO A 12 32.256 5.715 16.656 1.00 0.00 O ATOM 182 CB PRO A 12 32.018 7.075 19.674 1.00 0.00 C ATOM 183 CG PRO A 12 30.992 6.801 20.719 1.00 0.00 C ATOM 184 CD PRO A 12 29.684 7.389 20.196 1.00 0.00 C ATOM 0 HA PRO A 12 31.622 7.893 17.682 1.00 0.00 H new ATOM 0 HB2 PRO A 12 32.786 6.301 19.666 1.00 0.00 H new ATOM 0 HB3 PRO A 12 32.523 8.023 19.860 1.00 0.00 H new ATOM 0 HG2 PRO A 12 30.894 5.730 20.897 1.00 0.00 H new ATOM 0 HG3 PRO A 12 31.272 7.257 21.668 1.00 0.00 H new ATOM 0 HD2 PRO A 12 28.823 6.817 20.541 1.00 0.00 H new ATOM 0 HD3 PRO A 12 29.543 8.415 20.536 1.00 0.00 H new ATOM 192 N THR A 13 30.634 4.795 17.917 1.00 0.00 N ATOM 193 CA THR A 13 30.670 3.534 17.186 1.00 0.00 C ATOM 194 C THR A 13 30.334 3.742 15.711 1.00 0.00 C ATOM 195 O THR A 13 30.879 3.060 14.840 1.00 0.00 O ATOM 196 CB THR A 13 29.676 2.546 17.801 1.00 0.00 C ATOM 197 OG1 THR A 13 29.925 2.434 19.195 1.00 0.00 O ATOM 198 CG2 THR A 13 29.840 1.175 17.142 1.00 0.00 C ATOM 0 H THR A 13 29.965 4.827 18.686 1.00 0.00 H new ATOM 0 HA THR A 13 31.681 3.132 17.257 1.00 0.00 H new ATOM 0 HB THR A 13 28.660 2.905 17.639 1.00 0.00 H new ATOM 0 HG1 THR A 13 29.288 1.803 19.591 1.00 0.00 H new ATOM 0 HG21 THR A 13 29.131 0.473 17.581 1.00 0.00 H new ATOM 0 HG22 THR A 13 29.650 1.261 16.072 1.00 0.00 H new ATOM 0 HG23 THR A 13 30.856 0.813 17.302 1.00 0.00 H new ATOM 206 N SER A 14 29.443 4.694 15.421 1.00 0.00 N ATOM 207 CA SER A 14 29.121 5.000 14.035 1.00 0.00 C ATOM 208 C SER A 14 30.359 5.486 13.292 1.00 0.00 C ATOM 209 O SER A 14 30.594 5.109 12.141 1.00 0.00 O ATOM 210 CB SER A 14 28.034 6.072 13.987 1.00 0.00 C ATOM 211 OG SER A 14 26.940 5.652 14.791 1.00 0.00 O ATOM 0 H SER A 14 28.944 5.252 16.114 1.00 0.00 H new ATOM 0 HA SER A 14 28.760 4.093 13.550 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.425 7.023 14.349 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.707 6.232 12.960 1.00 0.00 H new ATOM 0 HG SER A 14 26.309 5.140 14.243 1.00 0.00 H new ATOM 217 N ILE A 15 31.174 6.303 13.963 1.00 0.00 N ATOM 218 CA ILE A 15 32.414 6.762 13.340 1.00 0.00 C ATOM 219 C ILE A 15 33.307 5.571 12.988 1.00 0.00 C ATOM 220 O ILE A 15 33.965 5.566 11.943 1.00 0.00 O ATOM 221 CB ILE A 15 33.152 7.721 14.284 1.00 0.00 C ATOM 222 CG1 ILE A 15 32.240 8.905 14.616 1.00 0.00 C ATOM 223 CG2 ILE A 15 34.423 8.251 13.612 1.00 0.00 C ATOM 224 CD1 ILE A 15 32.881 9.757 15.714 1.00 0.00 C ATOM 0 H ILE A 15 31.005 6.650 14.907 1.00 0.00 H new ATOM 0 HA ILE A 15 32.169 7.293 12.420 1.00 0.00 H new ATOM 0 HB ILE A 15 33.421 7.184 15.194 1.00 0.00 H new ATOM 0 HG12 ILE A 15 32.073 9.509 13.724 1.00 0.00 H new ATOM 0 HG13 ILE A 15 31.265 8.545 14.944 1.00 0.00 H new ATOM 0 HG21 ILE A 15 34.938 8.930 14.292 1.00 0.00 H new ATOM 0 HG22 ILE A 15 35.080 7.416 13.367 1.00 0.00 H new ATOM 0 HG23 ILE A 15 34.157 8.784 12.699 1.00 0.00 H new ATOM 0 HD11 ILE A 15 32.230 10.599 15.948 1.00 0.00 H new ATOM 0 HD12 ILE A 15 33.025 9.150 16.608 1.00 0.00 H new ATOM 0 HD13 ILE A 15 33.846 10.130 15.369 1.00 0.00 H new ATOM 236 N LEU A 16 33.303 4.540 13.837 1.00 0.00 N ATOM 237 CA LEU A 16 34.044 3.324 13.509 1.00 0.00 C ATOM 238 C LEU A 16 33.513 2.680 12.231 1.00 0.00 C ATOM 239 O LEU A 16 34.282 2.115 11.452 1.00 0.00 O ATOM 240 CB LEU A 16 34.010 2.321 14.666 1.00 0.00 C ATOM 241 CG LEU A 16 35.059 2.705 15.715 1.00 0.00 C ATOM 242 CD1 LEU A 16 34.602 3.952 16.473 1.00 0.00 C ATOM 243 CD2 LEU A 16 35.240 1.548 16.699 1.00 0.00 C ATOM 0 H LEU A 16 32.810 4.522 14.730 1.00 0.00 H new ATOM 0 HA LEU A 16 35.081 3.613 13.340 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.018 2.306 15.118 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.205 1.315 14.294 1.00 0.00 H new ATOM 0 HG LEU A 16 36.006 2.915 15.218 1.00 0.00 H new ATOM 0 HD11 LEU A 16 35.352 4.220 17.217 1.00 0.00 H new ATOM 0 HD12 LEU A 16 34.475 4.777 15.772 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.654 3.748 16.970 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.986 1.819 17.446 1.00 0.00 H new ATOM 0 HD22 LEU A 16 34.291 1.339 17.193 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.572 0.661 16.160 1.00 0.00 H new ATOM 255 N LEU A 17 32.203 2.788 11.992 1.00 0.00 N ATOM 256 CA LEU A 17 31.649 2.277 10.738 1.00 0.00 C ATOM 257 C LEU A 17 32.286 2.978 9.540 1.00 0.00 C ATOM 258 O LEU A 17 32.509 2.357 8.497 1.00 0.00 O ATOM 259 CB LEU A 17 30.127 2.459 10.691 1.00 0.00 C ATOM 260 CG LEU A 17 29.481 1.824 11.926 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.977 2.099 11.911 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.717 0.310 11.911 1.00 0.00 C ATOM 0 H LEU A 17 31.526 3.210 12.628 1.00 0.00 H new ATOM 0 HA LEU A 17 31.875 1.212 10.690 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.881 3.520 10.648 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.726 2.002 9.786 1.00 0.00 H new ATOM 0 HG LEU A 17 29.925 2.252 12.825 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.516 1.648 12.789 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.804 3.175 11.923 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.538 1.671 11.010 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.256 -0.139 12.791 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.275 -0.118 11.011 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.788 0.109 11.920 1.00 0.00 H new ATOM 274 N LEU A 18 32.613 4.265 9.694 1.00 0.00 N ATOM 275 CA LEU A 18 33.347 4.965 8.640 1.00 0.00 C ATOM 276 C LEU A 18 34.696 4.299 8.385 1.00 0.00 C ATOM 277 O LEU A 18 35.152 4.222 7.242 1.00 0.00 O ATOM 278 CB LEU A 18 33.561 6.435 9.014 1.00 0.00 C ATOM 279 CG LEU A 18 34.179 7.180 7.828 1.00 0.00 C ATOM 280 CD1 LEU A 18 33.150 7.302 6.702 1.00 0.00 C ATOM 281 CD2 LEU A 18 34.610 8.578 8.276 1.00 0.00 C ATOM 0 H LEU A 18 32.388 4.828 10.514 1.00 0.00 H new ATOM 0 HA LEU A 18 32.751 4.914 7.729 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.611 6.893 9.289 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.214 6.508 9.883 1.00 0.00 H new ATOM 0 HG LEU A 18 35.046 6.627 7.466 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.594 7.833 5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.841 6.307 6.382 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.281 7.853 7.061 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.050 9.111 7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.741 9.128 8.639 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.346 8.493 9.076 1.00 0.00 H new ATOM 293 N LEU A 19 35.323 3.782 9.446 1.00 0.00 N ATOM 294 CA LEU A 19 36.543 2.992 9.265 1.00 0.00 C ATOM 295 C LEU A 19 36.272 1.766 8.391 1.00 0.00 C ATOM 296 O LEU A 19 37.126 1.342 7.612 1.00 0.00 O ATOM 297 CB LEU A 19 37.112 2.547 10.614 1.00 0.00 C ATOM 298 CG LEU A 19 38.538 2.028 10.418 1.00 0.00 C ATOM 299 CD1 LEU A 19 39.480 3.203 10.150 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.989 1.291 11.681 1.00 0.00 C ATOM 0 H LEU A 19 35.017 3.892 10.413 1.00 0.00 H new ATOM 0 HA LEU A 19 37.276 3.627 8.767 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.110 3.382 11.315 1.00 0.00 H new ATOM 0 HB3 LEU A 19 36.485 1.767 11.046 1.00 0.00 H new ATOM 0 HG LEU A 19 38.561 1.345 9.569 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.495 2.831 10.011 1.00 0.00 H new ATOM 0 HD12 LEU A 19 39.159 3.728 9.250 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.458 3.888 10.998 1.00 0.00 H new ATOM 0 HD21 LEU A 19 40.005 0.921 11.543 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.964 1.975 12.530 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.320 0.452 11.871 1.00 0.00 H new ATOM 312 N ALA A 20 35.062 1.212 8.495 1.00 0.00 N ATOM 313 CA ALA A 20 34.664 0.125 7.606 1.00 0.00 C ATOM 314 C ALA A 20 34.684 0.584 6.150 1.00 0.00 C ATOM 315 O ALA A 20 35.100 -0.156 5.256 1.00 0.00 O ATOM 316 CB ALA A 20 33.258 -0.359 7.971 1.00 0.00 C ATOM 0 H ALA A 20 34.354 1.493 9.173 1.00 0.00 H new ATOM 0 HA ALA A 20 35.374 -0.694 7.725 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.968 -1.170 7.303 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.252 -0.717 9.001 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.552 0.465 7.869 1.00 0.00 H new ATOM 322 N CYS A 21 34.274 1.830 5.917 1.00 0.00 N ATOM 323 CA CYS A 21 34.345 2.392 4.573 1.00 0.00 C ATOM 324 C CYS A 21 35.787 2.403 4.072 1.00 0.00 C ATOM 325 O CYS A 21 36.052 2.148 2.894 1.00 0.00 O ATOM 326 CB CYS A 21 33.786 3.819 4.577 1.00 0.00 C ATOM 327 SG CYS A 21 33.005 4.171 2.982 1.00 0.00 S ATOM 0 H CYS A 21 33.897 2.458 6.627 1.00 0.00 H new ATOM 0 HA CYS A 21 33.749 1.771 3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.060 3.933 5.382 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.587 4.533 4.766 1.00 0.00 H new ATOM 0 HG CYS A 21 32.530 5.381 2.989 1.00 0.00 H new ATOM 333 N ILE A 22 36.725 2.697 4.973 1.00 0.00 N ATOM 334 CA ILE A 22 38.137 2.649 4.607 1.00 0.00 C ATOM 335 C ILE A 22 38.535 1.245 4.150 1.00 0.00 C ATOM 336 O ILE A 22 39.392 1.090 3.277 1.00 0.00 O ATOM 337 CB ILE A 22 39.013 3.075 5.794 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.573 4.448 6.332 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.477 3.153 5.355 1.00 0.00 C ATOM 340 CD1 ILE A 22 38.603 5.529 5.240 1.00 0.00 C ATOM 0 H ILE A 22 36.538 2.965 5.939 1.00 0.00 H new ATOM 0 HA ILE A 22 38.293 3.342 3.780 1.00 0.00 H new ATOM 0 HB ILE A 22 38.901 2.334 6.585 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.565 4.372 6.740 1.00 0.00 H new ATOM 0 HG13 ILE A 22 39.227 4.743 7.152 1.00 0.00 H new ATOM 0 HG21 ILE A 22 41.095 3.456 6.201 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.803 2.176 4.999 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.578 3.883 4.552 1.00 0.00 H new ATOM 0 HD11 ILE A 22 38.285 6.482 5.663 1.00 0.00 H new ATOM 0 HD12 ILE A 22 39.617 5.625 4.850 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.928 5.248 4.431 1.00 0.00 H new ATOM 352 N PHE A 23 37.928 0.215 4.745 1.00 0.00 N ATOM 353 CA PHE A 23 38.193 -1.144 4.279 1.00 0.00 C ATOM 354 C PHE A 23 37.791 -1.307 2.814 1.00 0.00 C ATOM 355 O PHE A 23 38.485 -1.977 2.046 1.00 0.00 O ATOM 356 CB PHE A 23 37.440 -2.163 5.135 1.00 0.00 C ATOM 357 CG PHE A 23 37.821 -3.595 4.832 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.921 -4.178 5.472 1.00 0.00 C ATOM 359 CD2 PHE A 23 37.075 -4.335 3.909 1.00 0.00 C ATOM 360 CE1 PHE A 23 39.275 -5.502 5.189 1.00 0.00 C ATOM 361 CE2 PHE A 23 37.428 -5.660 3.625 1.00 0.00 C ATOM 362 CZ PHE A 23 38.529 -6.244 4.265 1.00 0.00 C ATOM 0 H PHE A 23 37.273 0.291 5.523 1.00 0.00 H new ATOM 0 HA PHE A 23 39.264 -1.324 4.371 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.634 -1.957 6.188 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.369 -2.038 4.978 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.497 -3.606 6.184 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.227 -3.885 3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 23 40.124 -5.952 5.683 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.852 -6.232 2.913 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.802 -7.266 4.046 1.00 0.00 H new ATOM 372 N LEU A 24 36.684 -0.669 2.416 1.00 0.00 N ATOM 373 CA LEU A 24 36.250 -0.764 1.022 1.00 0.00 C ATOM 374 C LEU A 24 37.264 -0.185 0.036 1.00 0.00 C ATOM 375 O LEU A 24 37.502 -0.788 -1.015 1.00 0.00 O ATOM 376 CB LEU A 24 34.897 -0.071 0.832 1.00 0.00 C ATOM 377 CG LEU A 24 33.765 -1.002 1.274 1.00 0.00 C ATOM 378 CD1 LEU A 24 33.786 -1.150 2.796 1.00 0.00 C ATOM 379 CD2 LEU A 24 32.422 -0.412 0.839 1.00 0.00 C ATOM 0 H LEU A 24 36.090 -0.099 3.019 1.00 0.00 H new ATOM 0 HA LEU A 24 36.159 -1.828 0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.867 0.852 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 24 34.764 0.205 -0.214 1.00 0.00 H new ATOM 0 HG LEU A 24 33.901 -1.981 0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 24 32.979 -1.813 3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.742 -1.570 3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 24 33.651 -0.172 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 24 31.615 -1.074 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 24 32.288 0.567 1.299 1.00 0.00 H new ATOM 0 HD23 LEU A 24 32.405 -0.308 -0.246 1.00 0.00 H new ATOM 391 N ILE A 25 37.887 0.955 0.368 1.00 0.00 N ATOM 392 CA ILE A 25 38.954 1.466 -0.498 1.00 0.00 C ATOM 393 C ILE A 25 40.128 0.491 -0.580 1.00 0.00 C ATOM 394 O ILE A 25 40.810 0.420 -1.603 1.00 0.00 O ATOM 395 CB ILE A 25 39.416 2.879 -0.118 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.115 2.898 1.244 1.00 0.00 C ATOM 397 CG2 ILE A 25 38.200 3.807 -0.078 1.00 0.00 C ATOM 398 CD1 ILE A 25 41.082 4.082 1.312 1.00 0.00 C ATOM 0 H ILE A 25 37.682 1.518 1.193 1.00 0.00 H new ATOM 0 HA ILE A 25 38.520 1.549 -1.495 1.00 0.00 H new ATOM 0 HB ILE A 25 40.132 3.217 -0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.376 2.974 2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.656 1.965 1.399 1.00 0.00 H new ATOM 0 HG21 ILE A 25 38.519 4.814 0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 25 37.725 3.827 -1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 25 37.488 3.442 0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 25 41.577 4.092 2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.829 3.987 0.524 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.529 5.012 1.177 1.00 0.00 H new ATOM 410 N ALA A 26 40.356 -0.284 0.484 1.00 0.00 N ATOM 411 CA ALA A 26 41.369 -1.333 0.424 1.00 0.00 C ATOM 412 C ALA A 26 41.028 -2.341 -0.669 1.00 0.00 C ATOM 413 O ALA A 26 41.909 -2.792 -1.407 1.00 0.00 O ATOM 414 CB ALA A 26 41.458 -2.050 1.772 1.00 0.00 C ATOM 0 H ALA A 26 39.865 -0.207 1.375 1.00 0.00 H new ATOM 0 HA ALA A 26 42.330 -0.873 0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.216 -2.831 1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.729 -1.334 2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.493 -2.497 2.011 1.00 0.00 H new ATOM 420 N ILE A 27 39.743 -2.673 -0.797 1.00 0.00 N ATOM 421 CA ILE A 27 39.319 -3.575 -1.866 1.00 0.00 C ATOM 422 C ILE A 27 39.670 -2.988 -3.235 1.00 0.00 C ATOM 423 O ILE A 27 40.048 -3.722 -4.154 1.00 0.00 O ATOM 424 CB ILE A 27 37.806 -3.826 -1.773 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.462 -4.394 -0.393 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.376 -4.835 -2.843 1.00 0.00 C ATOM 427 CD1 ILE A 27 35.942 -4.474 -0.234 1.00 0.00 C ATOM 0 H ILE A 27 38.994 -2.340 -0.190 1.00 0.00 H new ATOM 0 HA ILE A 27 39.845 -4.522 -1.750 1.00 0.00 H new ATOM 0 HB ILE A 27 37.283 -2.882 -1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.902 -5.384 -0.276 1.00 0.00 H new ATOM 0 HG13 ILE A 27 37.886 -3.762 0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.302 -5.007 -2.770 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.614 -4.441 -3.831 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.905 -5.775 -2.690 1.00 0.00 H new ATOM 0 HD11 ILE A 27 35.700 -4.878 0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 27 35.513 -3.477 -0.332 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.529 -5.124 -1.006 1.00 0.00 H new ATOM 439 N LEU A 28 39.580 -1.662 -3.364 1.00 0.00 N ATOM 440 CA LEU A 28 40.042 -1.013 -4.593 1.00 0.00 C ATOM 441 C LEU A 28 41.532 -1.273 -4.821 1.00 0.00 C ATOM 442 O LEU A 28 41.981 -1.419 -5.959 1.00 0.00 O ATOM 443 CB LEU A 28 39.782 0.499 -4.551 1.00 0.00 C ATOM 444 CG LEU A 28 38.308 0.775 -4.242 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.090 2.283 -4.108 1.00 0.00 C ATOM 446 CD2 LEU A 28 37.434 0.237 -5.377 1.00 0.00 C ATOM 0 H LEU A 28 39.203 -1.032 -2.656 1.00 0.00 H new ATOM 0 HA LEU A 28 39.478 -1.442 -5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 28 40.413 0.963 -3.793 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.051 0.948 -5.507 1.00 0.00 H new ATOM 0 HG LEU A 28 38.037 0.280 -3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 28 37.041 2.481 -3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.710 2.670 -3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.364 2.775 -5.041 1.00 0.00 H new ATOM 0 HD21 LEU A 28 36.386 0.435 -5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.706 0.730 -6.310 1.00 0.00 H new ATOM 0 HD23 LEU A 28 37.587 -0.838 -5.476 1.00 0.00 H new ATOM 458 N ALA A 29 42.295 -1.381 -3.733 1.00 0.00 N ATOM 459 CA ALA A 29 43.702 -1.758 -3.846 1.00 0.00 C ATOM 460 C ALA A 29 43.841 -3.141 -4.477 1.00 0.00 C ATOM 461 O ALA A 29 44.739 -3.378 -5.285 1.00 0.00 O ATOM 462 CB ALA A 29 44.357 -1.756 -2.464 1.00 0.00 C ATOM 0 H ALA A 29 41.970 -1.216 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 29 44.202 -1.030 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.406 -2.038 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.287 -0.759 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.846 -2.470 -1.818 1.00 0.00 H new ATOM 468 N ALA A 30 42.919 -4.043 -4.139 1.00 0.00 N ATOM 469 CA ALA A 30 42.947 -5.383 -4.715 1.00 0.00 C ATOM 470 C ALA A 30 42.814 -5.322 -6.232 1.00 0.00 C ATOM 471 O ALA A 30 43.488 -6.062 -6.955 1.00 0.00 O ATOM 472 CB ALA A 30 41.807 -6.222 -4.136 1.00 0.00 C ATOM 0 H ALA A 30 42.158 -3.873 -3.482 1.00 0.00 H new ATOM 0 HA ALA A 30 43.903 -5.843 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.834 -7.221 -4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 30 41.921 -6.293 -3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.853 -5.750 -4.370 1.00 0.00 H new ATOM 478 N SER A 31 41.968 -4.413 -6.719 1.00 0.00 N ATOM 479 CA SER A 31 41.874 -4.202 -8.162 1.00 0.00 C ATOM 480 C SER A 31 43.220 -3.754 -8.737 1.00 0.00 C ATOM 481 O SER A 31 43.580 -4.122 -9.856 1.00 0.00 O ATOM 482 CB SER A 31 40.791 -3.168 -8.488 1.00 0.00 C ATOM 483 OG SER A 31 41.306 -1.854 -8.318 1.00 0.00 O ATOM 0 H SER A 31 41.354 -3.827 -6.153 1.00 0.00 H new ATOM 0 HA SER A 31 41.601 -5.151 -8.622 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.445 -3.302 -9.513 1.00 0.00 H new ATOM 0 HB3 SER A 31 39.928 -3.316 -7.839 1.00 0.00 H new ATOM 0 HG SER A 31 41.774 -1.795 -7.459 1.00 0.00 H new ATOM 489 N ALA A 32 43.981 -2.982 -7.961 1.00 0.00 N ATOM 490 CA ALA A 32 45.312 -2.579 -8.401 1.00 0.00 C ATOM 491 C ALA A 32 46.200 -3.800 -8.611 1.00 0.00 C ATOM 492 O ALA A 32 46.978 -3.856 -9.568 1.00 0.00 O ATOM 493 CB ALA A 32 45.945 -1.656 -7.358 1.00 0.00 C ATOM 0 H ALA A 32 43.705 -2.631 -7.044 1.00 0.00 H new ATOM 0 HA ALA A 32 45.218 -2.048 -9.348 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.939 -1.358 -7.691 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.324 -0.769 -7.232 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.024 -2.182 -6.407 1.00 0.00 H new ATOM 499 N LEU A 33 46.079 -4.788 -7.721 1.00 0.00 N ATOM 500 CA LEU A 33 46.869 -6.008 -7.875 1.00 0.00 C ATOM 501 C LEU A 33 46.550 -6.700 -9.197 1.00 0.00 C ATOM 502 O LEU A 33 47.445 -7.247 -9.847 1.00 0.00 O ATOM 503 CB LEU A 33 46.604 -6.973 -6.708 1.00 0.00 C ATOM 504 CG LEU A 33 47.479 -6.661 -5.482 1.00 0.00 C ATOM 505 CD1 LEU A 33 48.953 -6.922 -5.800 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.302 -5.205 -5.034 1.00 0.00 C ATOM 0 H LEU A 33 45.461 -4.770 -6.910 1.00 0.00 H new ATOM 0 HA LEU A 33 47.922 -5.726 -7.873 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.553 -6.917 -6.425 1.00 0.00 H new ATOM 0 HB3 LEU A 33 46.792 -7.996 -7.035 1.00 0.00 H new ATOM 0 HG LEU A 33 47.162 -7.316 -4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.560 -6.697 -4.923 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.086 -7.968 -6.074 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.264 -6.287 -6.629 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.932 -5.012 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.589 -4.537 -5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.259 -5.029 -4.771 1.00 0.00 H new ATOM 518 N TRP A 34 45.283 -6.652 -9.616 1.00 0.00 N ATOM 519 CA TRP A 34 44.935 -7.151 -10.949 1.00 0.00 C ATOM 520 C TRP A 34 45.683 -6.389 -12.044 1.00 0.00 C ATOM 521 O TRP A 34 46.045 -6.959 -13.076 1.00 0.00 O ATOM 522 CB TRP A 34 43.426 -7.073 -11.191 1.00 0.00 C ATOM 523 CG TRP A 34 42.661 -8.164 -10.512 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.956 -8.024 -9.366 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.512 -9.556 -10.916 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.385 -9.241 -9.040 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.698 -10.217 -9.965 1.00 0.00 C ATOM 528 CE3 TRP A 34 43.000 -10.302 -12.004 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.379 -11.572 -10.091 1.00 0.00 C ATOM 530 CZ3 TRP A 34 42.682 -11.663 -12.134 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.874 -12.297 -11.180 1.00 0.00 C ATOM 0 H TRP A 34 44.503 -6.285 -9.071 1.00 0.00 H new ATOM 0 HA TRP A 34 45.240 -8.197 -10.991 1.00 0.00 H new ATOM 0 HB2 TRP A 34 43.058 -6.109 -10.841 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.234 -7.117 -12.263 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.855 -7.111 -8.798 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.804 -9.398 -8.217 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.624 -9.824 -12.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 40.755 -12.055 -9.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 43.062 -12.225 -12.974 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.634 -13.345 -11.286 1.00 0.00 H new ATOM 542 N ALA A 35 45.967 -5.110 -11.795 1.00 0.00 N ATOM 543 CA ALA A 35 46.790 -4.337 -12.722 1.00 0.00 C ATOM 544 C ALA A 35 48.178 -4.960 -12.855 1.00 0.00 C ATOM 545 O ALA A 35 48.763 -4.966 -13.937 1.00 0.00 O ATOM 546 CB ALA A 35 46.924 -2.896 -12.228 1.00 0.00 C ATOM 0 H ALA A 35 45.646 -4.596 -10.975 1.00 0.00 H new ATOM 0 HA ALA A 35 46.304 -4.343 -13.698 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.539 -2.328 -12.926 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.936 -2.441 -12.162 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.393 -2.891 -11.244 1.00 0.00 H new ATOM 552 N ALA A 36 48.702 -5.476 -11.747 1.00 0.00 N ATOM 553 CA ALA A 36 49.954 -6.224 -11.791 1.00 0.00 C ATOM 554 C ALA A 36 49.829 -7.468 -12.670 1.00 0.00 C ATOM 555 O ALA A 36 50.776 -7.848 -13.359 1.00 0.00 O ATOM 556 CB ALA A 36 50.357 -6.641 -10.375 1.00 0.00 C ATOM 0 H ALA A 36 48.286 -5.392 -10.820 1.00 0.00 H new ATOM 0 HA ALA A 36 50.718 -5.576 -12.221 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.292 -7.199 -10.412 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.489 -5.752 -9.758 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.577 -7.269 -9.945 1.00 0.00 H new ATOM 562 N ALA A 37 48.656 -8.101 -12.643 1.00 0.00 N ATOM 563 CA ALA A 37 48.393 -9.248 -13.510 1.00 0.00 C ATOM 564 C ALA A 37 48.512 -8.886 -14.991 1.00 0.00 C ATOM 565 O ALA A 37 48.899 -9.719 -15.809 1.00 0.00 O ATOM 566 CB ALA A 37 46.989 -9.790 -13.235 1.00 0.00 C ATOM 0 H ALA A 37 47.879 -7.841 -12.035 1.00 0.00 H new ATOM 0 HA ALA A 37 49.143 -10.007 -13.288 1.00 0.00 H new ATOM 0 HB1 ALA A 37 46.796 -10.645 -13.883 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.917 -10.101 -12.193 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.253 -9.011 -13.433 1.00 0.00 H new ATOM 572 N TRP A 38 48.179 -7.643 -15.331 1.00 0.00 N ATOM 573 CA TRP A 38 48.302 -7.176 -16.710 1.00 0.00 C ATOM 574 C TRP A 38 49.725 -7.326 -17.251 1.00 0.00 C ATOM 575 O TRP A 38 49.915 -7.442 -18.462 1.00 0.00 O ATOM 576 CB TRP A 38 47.888 -5.706 -16.799 1.00 0.00 C ATOM 577 CG TRP A 38 47.843 -5.185 -18.200 1.00 0.00 C ATOM 578 CD1 TRP A 38 48.777 -4.380 -18.758 1.00 0.00 C ATOM 579 CD2 TRP A 38 46.834 -5.414 -19.228 1.00 0.00 C ATOM 580 NE1 TRP A 38 48.409 -4.102 -20.061 1.00 0.00 N ATOM 581 CE2 TRP A 38 47.219 -4.714 -20.398 1.00 0.00 C ATOM 582 CE3 TRP A 38 45.638 -6.150 -19.259 1.00 0.00 C ATOM 583 CZ2 TRP A 38 46.440 -4.747 -21.558 1.00 0.00 C ATOM 584 CZ3 TRP A 38 44.854 -6.185 -20.422 1.00 0.00 C ATOM 585 CH2 TRP A 38 45.254 -5.486 -21.569 1.00 0.00 C ATOM 0 H TRP A 38 47.825 -6.946 -14.676 1.00 0.00 H new ATOM 0 HA TRP A 38 47.644 -7.797 -17.318 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.906 -5.585 -16.343 1.00 0.00 H new ATOM 0 HB3 TRP A 38 48.586 -5.104 -16.218 1.00 0.00 H new ATOM 0 HD1 TRP A 38 49.666 -4.014 -18.265 1.00 0.00 H new ATOM 0 HE1 TRP A 38 48.951 -3.516 -20.696 1.00 0.00 H new ATOM 0 HE3 TRP A 38 45.320 -6.693 -18.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 46.752 -4.206 -22.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 43.936 -6.754 -20.433 1.00 0.00 H new ATOM 0 HH2 TRP A 38 44.646 -5.518 -22.461 1.00 0.00 H new ATOM 596 N HIS A 39 50.723 -7.328 -16.367 1.00 0.00 N ATOM 597 CA HIS A 39 52.111 -7.446 -16.802 1.00 0.00 C ATOM 598 C HIS A 39 52.314 -8.717 -17.619 1.00 0.00 C ATOM 599 O HIS A 39 51.709 -9.751 -17.337 1.00 0.00 O ATOM 600 CB HIS A 39 53.044 -7.465 -15.590 1.00 0.00 C ATOM 601 CG HIS A 39 53.132 -6.145 -14.875 1.00 0.00 C ATOM 602 ND1 HIS A 39 52.847 -6.016 -13.525 1.00 0.00 N ATOM 603 CD2 HIS A 39 53.476 -4.886 -15.307 1.00 0.00 C ATOM 604 CE1 HIS A 39 53.023 -4.724 -13.194 1.00 0.00 C ATOM 605 NE2 HIS A 39 53.406 -3.990 -14.242 1.00 0.00 N ATOM 0 H HIS A 39 50.597 -7.250 -15.358 1.00 0.00 H new ATOM 0 HA HIS A 39 52.345 -6.584 -17.427 1.00 0.00 H new ATOM 0 HB2 HIS A 39 52.700 -8.226 -14.889 1.00 0.00 H new ATOM 0 HB3 HIS A 39 54.042 -7.759 -15.915 1.00 0.00 H new ATOM 0 HD1 HIS A 39 52.556 -6.765 -12.896 1.00 0.00 H new ATOM 0 HD2 HIS A 39 53.758 -4.630 -16.318 1.00 0.00 H new ATOM 0 HE1 HIS A 39 52.873 -4.328 -12.201 1.00 0.00 H new ATOM 613 N GLY A 40 53.169 -8.633 -18.634 1.00 0.00 N ATOM 614 CA GLY A 40 53.491 -9.798 -19.450 1.00 0.00 C ATOM 615 C GLY A 40 54.077 -10.915 -18.594 1.00 0.00 C ATOM 616 O GLY A 40 54.806 -10.652 -17.637 1.00 0.00 O ATOM 0 H GLY A 40 53.648 -7.776 -18.910 1.00 0.00 H new ATOM 0 HA2 GLY A 40 52.592 -10.154 -19.954 1.00 0.00 H new ATOM 0 HA3 GLY A 40 54.203 -9.518 -20.227 1.00 0.00 H new ATOM 620 N GLN A 41 53.758 -12.158 -18.939 1.00 0.00 N ATOM 621 CA GLN A 41 54.310 -13.301 -18.212 1.00 0.00 C ATOM 622 C GLN A 41 55.843 -13.297 -18.216 1.00 0.00 C ATOM 623 O GLN A 41 56.467 -13.840 -17.304 1.00 0.00 O ATOM 624 CB GLN A 41 53.805 -14.604 -18.836 1.00 0.00 C ATOM 625 CG GLN A 41 52.289 -14.707 -18.652 1.00 0.00 C ATOM 626 CD GLN A 41 51.749 -15.959 -19.340 1.00 0.00 C ATOM 627 OE1 GLN A 41 52.407 -16.533 -20.209 1.00 0.00 O ATOM 628 NE2 GLN A 41 50.578 -16.421 -18.998 1.00 0.00 N ATOM 0 H GLN A 41 53.130 -12.400 -19.705 1.00 0.00 H new ATOM 0 HA GLN A 41 53.976 -13.224 -17.177 1.00 0.00 H new ATOM 0 HB2 GLN A 41 54.056 -14.632 -19.896 1.00 0.00 H new ATOM 0 HB3 GLN A 41 54.297 -15.457 -18.369 1.00 0.00 H new ATOM 0 HG2 GLN A 41 52.047 -14.736 -17.590 1.00 0.00 H new ATOM 0 HG3 GLN A 41 51.806 -13.821 -19.065 1.00 0.00 H new ATOM 0 HE21 GLN A 41 50.033 -15.946 -18.279 1.00 0.00 H new ATOM 0 HE22 GLN A 41 50.208 -17.257 -19.450 1.00 0.00 H new ATOM 637 N LYS A 42 56.450 -12.686 -19.234 1.00 0.00 N ATOM 638 CA LYS A 42 57.903 -12.599 -19.312 1.00 0.00 C ATOM 639 C LYS A 42 58.464 -11.926 -18.055 1.00 0.00 C ATOM 640 O LYS A 42 57.806 -11.043 -17.499 1.00 0.00 O ATOM 641 CB LYS A 42 58.316 -11.798 -20.550 1.00 0.00 C ATOM 642 CG LYS A 42 58.347 -12.714 -21.775 1.00 0.00 C ATOM 643 CD LYS A 42 58.205 -11.875 -23.047 1.00 0.00 C ATOM 644 CE LYS A 42 57.714 -12.762 -24.192 1.00 0.00 C ATOM 645 NZ LYS A 42 57.766 -11.998 -25.470 1.00 0.00 N ATOM 0 H LYS A 42 55.958 -12.247 -20.012 1.00 0.00 H new ATOM 0 HA LYS A 42 58.307 -13.609 -19.385 1.00 0.00 H new ATOM 0 HB2 LYS A 42 57.616 -10.979 -20.715 1.00 0.00 H new ATOM 0 HB3 LYS A 42 59.298 -11.351 -20.394 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.282 -13.274 -21.799 1.00 0.00 H new ATOM 0 HG3 LYS A 42 57.539 -13.444 -21.717 1.00 0.00 H new ATOM 0 HD2 LYS A 42 57.503 -11.058 -22.880 1.00 0.00 H new ATOM 0 HD3 LYS A 42 59.163 -11.425 -23.307 1.00 0.00 H new ATOM 0 HE2 LYS A 42 58.333 -13.656 -24.265 1.00 0.00 H new ATOM 0 HE3 LYS A 42 56.695 -13.095 -23.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.432 -12.601 -26.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.157 -11.158 -25.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 58.745 -11.701 -25.657 1.00 0.00 H new ATOM 659 N PRO A 43 59.639 -12.301 -17.591 1.00 0.00 N ATOM 660 CA PRO A 43 60.217 -11.691 -16.353 1.00 0.00 C ATOM 661 C PRO A 43 60.308 -10.171 -16.466 1.00 0.00 C ATOM 662 O PRO A 43 60.536 -9.633 -17.549 1.00 0.00 O ATOM 663 CB PRO A 43 61.609 -12.324 -16.214 1.00 0.00 C ATOM 664 CG PRO A 43 61.918 -12.921 -17.544 1.00 0.00 C ATOM 665 CD PRO A 43 60.575 -13.284 -18.169 1.00 0.00 C ATOM 0 HA PRO A 43 59.593 -11.880 -15.480 1.00 0.00 H new ATOM 0 HB2 PRO A 43 62.353 -11.576 -15.939 1.00 0.00 H new ATOM 0 HB3 PRO A 43 61.617 -13.084 -15.433 1.00 0.00 H new ATOM 0 HG2 PRO A 43 62.461 -12.214 -18.171 1.00 0.00 H new ATOM 0 HG3 PRO A 43 62.549 -13.803 -17.438 1.00 0.00 H new ATOM 0 HD2 PRO A 43 60.608 -13.213 -19.256 1.00 0.00 H new ATOM 0 HD3 PRO A 43 60.283 -14.305 -17.925 1.00 0.00 H new ATOM 673 N GLY A 44 60.113 -9.486 -15.344 1.00 0.00 N ATOM 674 CA GLY A 44 60.153 -8.027 -15.329 1.00 0.00 C ATOM 675 C GLY A 44 61.475 -7.469 -15.860 1.00 0.00 C ATOM 676 O GLY A 44 61.516 -6.347 -16.365 1.00 0.00 O ATOM 0 H GLY A 44 59.927 -9.914 -14.437 1.00 0.00 H new ATOM 0 HA2 GLY A 44 59.331 -7.639 -15.931 1.00 0.00 H new ATOM 0 HA3 GLY A 44 59.997 -7.673 -14.310 1.00 0.00 H new ATOM 680 N THR A 45 62.553 -8.244 -15.750 1.00 0.00 N ATOM 681 CA THR A 45 63.865 -7.778 -16.196 1.00 0.00 C ATOM 682 C THR A 45 63.860 -7.364 -17.671 1.00 0.00 C ATOM 683 O THR A 45 64.664 -6.529 -18.084 1.00 0.00 O ATOM 684 CB THR A 45 64.905 -8.881 -15.982 1.00 0.00 C ATOM 685 OG1 THR A 45 64.845 -9.329 -14.636 1.00 0.00 O ATOM 686 CG2 THR A 45 66.305 -8.334 -16.273 1.00 0.00 C ATOM 0 H THR A 45 62.545 -9.187 -15.361 1.00 0.00 H new ATOM 0 HA THR A 45 64.118 -6.899 -15.604 1.00 0.00 H new ATOM 0 HB THR A 45 64.695 -9.712 -16.656 1.00 0.00 H new ATOM 0 HG1 THR A 45 65.509 -10.036 -14.497 1.00 0.00 H new ATOM 0 HG21 THR A 45 67.043 -9.122 -16.120 1.00 0.00 H new ATOM 0 HG22 THR A 45 66.353 -7.988 -17.305 1.00 0.00 H new ATOM 0 HG23 THR A 45 66.518 -7.502 -15.601 1.00 0.00 H new ATOM 694 N HIS A 46 62.960 -7.942 -18.466 1.00 0.00 N ATOM 695 CA HIS A 46 62.875 -7.607 -19.883 1.00 0.00 C ATOM 696 C HIS A 46 61.747 -6.613 -20.134 1.00 0.00 C ATOM 697 O HIS A 46 61.774 -5.964 -21.166 1.00 0.00 O ATOM 698 CB HIS A 46 62.634 -8.875 -20.704 1.00 0.00 C ATOM 699 CG HIS A 46 62.629 -8.634 -22.189 1.00 0.00 C ATOM 700 ND1 HIS A 46 63.764 -8.233 -22.876 1.00 0.00 N ATOM 701 CD2 HIS A 46 61.636 -8.736 -23.132 1.00 0.00 C ATOM 702 CE1 HIS A 46 63.431 -8.109 -24.173 1.00 0.00 C ATOM 703 NE2 HIS A 46 62.145 -8.402 -24.385 1.00 0.00 N ATOM 704 OXT HIS A 46 60.871 -6.517 -19.289 1.00 0.00 O ATOM 0 H HIS A 46 62.285 -8.640 -18.154 1.00 0.00 H new ATOM 0 HA HIS A 46 63.817 -7.151 -20.186 1.00 0.00 H new ATOM 0 HB2 HIS A 46 63.406 -9.606 -20.465 1.00 0.00 H new ATOM 0 HB3 HIS A 46 61.679 -9.312 -20.411 1.00 0.00 H new ATOM 0 HD2 HIS A 46 60.616 -9.030 -22.933 1.00 0.00 H new ATOM 0 HE1 HIS A 46 64.120 -7.809 -24.949 1.00 0.00 H new ATOM 0 HE2 HIS A 46 61.644 -8.385 -25.273 1.00 0.00 H new TER 712 HIS A 46