USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 371 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+ -135:sc= -0.037 (180deg=-0.568) 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 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0804) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= 0.0934 X(o=0.093,f=-0.37) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) 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 X(o=0,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 40.375 25.898 -6.868 1.00 0.00 N ATOM 2 CA ARG A 1 41.181 24.660 -6.673 1.00 0.00 C ATOM 3 C ARG A 1 41.239 23.885 -7.985 1.00 0.00 C ATOM 4 O ARG A 1 40.404 24.077 -8.868 1.00 0.00 O ATOM 5 CB ARG A 1 40.535 23.799 -5.585 1.00 0.00 C ATOM 6 CG ARG A 1 40.546 24.561 -4.258 1.00 0.00 C ATOM 7 CD ARG A 1 39.929 23.689 -3.164 1.00 0.00 C ATOM 8 NE ARG A 1 40.813 22.560 -2.856 1.00 0.00 N ATOM 9 CZ ARG A 1 40.377 21.390 -2.366 1.00 0.00 C ATOM 10 NH1 ARG A 1 39.108 21.163 -2.125 1.00 0.00 N ATOM 11 NH2 ARG A 1 41.244 20.446 -2.123 1.00 0.00 N ATOM 0 H1 ARG A 1 40.864 26.704 -6.429 1.00 0.00 H new ATOM 0 H2 ARG A 1 40.256 26.078 -7.885 1.00 0.00 H new ATOM 0 H3 ARG A 1 39.441 25.777 -6.426 1.00 0.00 H new ATOM 0 HA ARG A 1 42.193 24.923 -6.366 1.00 0.00 H new ATOM 0 HB2 ARG A 1 39.512 23.549 -5.864 1.00 0.00 H new ATOM 0 HB3 ARG A 1 41.076 22.859 -5.481 1.00 0.00 H new ATOM 0 HG2 ARG A 1 41.567 24.831 -3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 1 39.986 25.491 -4.356 1.00 0.00 H new ATOM 0 HD2 ARG A 1 39.761 24.284 -2.266 1.00 0.00 H new ATOM 0 HD3 ARG A 1 38.956 23.320 -3.489 1.00 0.00 H new ATOM 0 HE ARG A 1 41.813 22.670 -3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 1 38.416 21.889 -2.310 1.00 0.00 H new ATOM 0 HH12 ARG A 1 38.813 20.261 -1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 1 42.235 20.604 -2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 1 40.931 19.550 -1.750 1.00 0.00 H new ATOM 25 N SER A 2 42.237 23.016 -8.109 1.00 0.00 N ATOM 26 CA SER A 2 42.395 22.209 -9.317 1.00 0.00 C ATOM 27 C SER A 2 41.159 21.354 -9.613 1.00 0.00 C ATOM 28 O SER A 2 40.929 20.976 -10.761 1.00 0.00 O ATOM 29 CB SER A 2 43.614 21.297 -9.169 1.00 0.00 C ATOM 30 OG SER A 2 43.352 20.326 -8.164 1.00 0.00 O ATOM 0 H SER A 2 42.945 22.852 -7.394 1.00 0.00 H new ATOM 0 HA SER A 2 42.530 22.897 -10.151 1.00 0.00 H new ATOM 0 HB2 SER A 2 43.833 20.806 -10.117 1.00 0.00 H new ATOM 0 HB3 SER A 2 44.493 21.885 -8.903 1.00 0.00 H new ATOM 0 HG SER A 2 44.130 19.738 -8.067 1.00 0.00 H new ATOM 36 N LEU A 3 40.376 21.030 -8.585 1.00 0.00 N ATOM 37 CA LEU A 3 39.183 20.203 -8.769 1.00 0.00 C ATOM 38 C LEU A 3 38.206 20.811 -9.782 1.00 0.00 C ATOM 39 O LEU A 3 37.445 20.087 -10.423 1.00 0.00 O ATOM 40 CB LEU A 3 38.478 20.026 -7.421 1.00 0.00 C ATOM 41 CG LEU A 3 37.322 19.033 -7.560 1.00 0.00 C ATOM 42 CD1 LEU A 3 37.879 17.631 -7.812 1.00 0.00 C ATOM 43 CD2 LEU A 3 36.501 19.027 -6.269 1.00 0.00 C ATOM 0 H LEU A 3 40.544 21.325 -7.623 1.00 0.00 H new ATOM 0 HA LEU A 3 39.505 19.239 -9.162 1.00 0.00 H new ATOM 0 HB2 LEU A 3 39.187 19.668 -6.675 1.00 0.00 H new ATOM 0 HB3 LEU A 3 38.102 20.987 -7.069 1.00 0.00 H new ATOM 0 HG LEU A 3 36.689 19.328 -8.397 1.00 0.00 H new ATOM 0 HD11 LEU A 3 37.055 16.924 -7.911 1.00 0.00 H new ATOM 0 HD12 LEU A 3 38.467 17.633 -8.729 1.00 0.00 H new ATOM 0 HD13 LEU A 3 38.512 17.335 -6.975 1.00 0.00 H new ATOM 0 HD21 LEU A 3 35.677 18.320 -6.365 1.00 0.00 H new ATOM 0 HD22 LEU A 3 37.137 18.731 -5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 3 36.104 20.025 -6.086 1.00 0.00 H new ATOM 55 N LEU A 4 38.226 22.133 -9.931 1.00 0.00 N ATOM 56 CA LEU A 4 37.301 22.809 -10.843 1.00 0.00 C ATOM 57 C LEU A 4 37.427 22.297 -12.282 1.00 0.00 C ATOM 58 O LEU A 4 36.471 22.369 -13.054 1.00 0.00 O ATOM 59 CB LEU A 4 37.566 24.317 -10.825 1.00 0.00 C ATOM 60 CG LEU A 4 37.428 24.860 -9.399 1.00 0.00 C ATOM 61 CD1 LEU A 4 37.792 26.346 -9.385 1.00 0.00 C ATOM 62 CD2 LEU A 4 35.985 24.694 -8.919 1.00 0.00 C ATOM 0 H LEU A 4 38.866 22.755 -9.437 1.00 0.00 H new ATOM 0 HA LEU A 4 36.290 22.594 -10.496 1.00 0.00 H new ATOM 0 HB2 LEU A 4 38.567 24.523 -11.205 1.00 0.00 H new ATOM 0 HB3 LEU A 4 36.863 24.825 -11.485 1.00 0.00 H new ATOM 0 HG LEU A 4 38.097 24.308 -8.739 1.00 0.00 H new ATOM 0 HD11 LEU A 4 37.695 26.735 -8.371 1.00 0.00 H new ATOM 0 HD12 LEU A 4 38.820 26.472 -9.725 1.00 0.00 H new ATOM 0 HD13 LEU A 4 37.121 26.891 -10.049 1.00 0.00 H new ATOM 0 HD21 LEU A 4 35.892 25.082 -7.904 1.00 0.00 H new ATOM 0 HD22 LEU A 4 35.316 25.244 -9.580 1.00 0.00 H new ATOM 0 HD23 LEU A 4 35.717 23.637 -8.930 1.00 0.00 H new ATOM 74 N GLU A 5 38.601 21.781 -12.640 1.00 0.00 N ATOM 75 CA GLU A 5 38.846 21.324 -14.008 1.00 0.00 C ATOM 76 C GLU A 5 38.415 19.871 -14.245 1.00 0.00 C ATOM 77 O GLU A 5 38.299 19.447 -15.395 1.00 0.00 O ATOM 78 CB GLU A 5 40.335 21.463 -14.332 1.00 0.00 C ATOM 79 CG GLU A 5 40.743 22.934 -14.234 1.00 0.00 C ATOM 80 CD GLU A 5 42.196 23.102 -14.668 1.00 0.00 C ATOM 81 OE1 GLU A 5 42.420 23.325 -15.847 1.00 0.00 O ATOM 82 OE2 GLU A 5 43.063 23.007 -13.815 1.00 0.00 O ATOM 0 H GLU A 5 39.393 21.669 -12.007 1.00 0.00 H new ATOM 0 HA GLU A 5 38.241 21.951 -14.663 1.00 0.00 H new ATOM 0 HB2 GLU A 5 40.926 20.864 -13.640 1.00 0.00 H new ATOM 0 HB3 GLU A 5 40.537 21.084 -15.334 1.00 0.00 H new ATOM 0 HG2 GLU A 5 40.094 23.543 -14.864 1.00 0.00 H new ATOM 0 HG3 GLU A 5 40.617 23.288 -13.211 1.00 0.00 H new ATOM 89 N GLY A 6 38.177 19.108 -13.178 1.00 0.00 N ATOM 90 CA GLY A 6 37.798 17.704 -13.323 1.00 0.00 C ATOM 91 C GLY A 6 36.282 17.457 -13.321 1.00 0.00 C ATOM 92 O GLY A 6 35.879 16.296 -13.283 1.00 0.00 O ATOM 0 H GLY A 6 38.239 19.435 -12.214 1.00 0.00 H new ATOM 0 HA2 GLY A 6 38.216 17.321 -14.254 1.00 0.00 H new ATOM 0 HA3 GLY A 6 38.249 17.132 -12.512 1.00 0.00 H new ATOM 96 N GLU A 7 35.471 18.527 -13.283 1.00 0.00 N ATOM 97 CA GLU A 7 34.003 18.466 -13.358 1.00 0.00 C ATOM 98 C GLU A 7 33.403 18.323 -11.964 1.00 0.00 C ATOM 99 O GLU A 7 34.007 17.719 -11.076 1.00 0.00 O ATOM 100 CB GLU A 7 33.464 17.357 -14.273 1.00 0.00 C ATOM 101 CG GLU A 7 34.077 17.502 -15.671 1.00 0.00 C ATOM 102 CD GLU A 7 33.497 16.480 -16.655 1.00 0.00 C ATOM 103 OE1 GLU A 7 32.804 15.566 -16.230 1.00 0.00 O ATOM 104 OE2 GLU A 7 33.758 16.630 -17.837 1.00 0.00 O ATOM 0 H GLU A 7 35.826 19.479 -13.197 1.00 0.00 H new ATOM 0 HA GLU A 7 33.695 19.410 -13.808 1.00 0.00 H new ATOM 0 HB2 GLU A 7 33.707 16.379 -13.858 1.00 0.00 H new ATOM 0 HB3 GLU A 7 32.377 17.417 -14.333 1.00 0.00 H new ATOM 0 HG2 GLU A 7 33.896 18.510 -16.045 1.00 0.00 H new ATOM 0 HG3 GLU A 7 35.158 17.374 -15.609 1.00 0.00 H new ATOM 111 N ILE A 8 32.213 18.881 -11.778 1.00 0.00 N ATOM 112 CA ILE A 8 31.543 18.821 -10.483 1.00 0.00 C ATOM 113 C ILE A 8 30.878 17.448 -10.308 1.00 0.00 C ATOM 114 O ILE A 8 30.355 16.907 -11.284 1.00 0.00 O ATOM 115 CB ILE A 8 30.481 19.929 -10.412 1.00 0.00 C ATOM 116 CG1 ILE A 8 31.148 21.294 -10.605 1.00 0.00 C ATOM 117 CG2 ILE A 8 29.775 19.909 -9.054 1.00 0.00 C ATOM 118 CD1 ILE A 8 30.073 22.374 -10.738 1.00 0.00 C ATOM 0 H ILE A 8 31.694 19.378 -12.502 1.00 0.00 H new ATOM 0 HA ILE A 8 32.272 18.966 -9.686 1.00 0.00 H new ATOM 0 HB ILE A 8 29.748 19.756 -11.200 1.00 0.00 H new ATOM 0 HG12 ILE A 8 31.798 21.516 -9.759 1.00 0.00 H new ATOM 0 HG13 ILE A 8 31.777 21.281 -11.495 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.026 20.700 -9.022 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.289 18.944 -8.911 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.506 20.069 -8.261 1.00 0.00 H new ATOM 0 HD11 ILE A 8 30.548 23.345 -10.875 1.00 0.00 H new ATOM 0 HD12 ILE A 8 29.441 22.154 -11.598 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.463 22.393 -9.835 1.00 0.00 H new ATOM 130 N PRO A 9 30.876 16.866 -9.123 1.00 0.00 N ATOM 131 CA PRO A 9 30.154 15.575 -8.891 1.00 0.00 C ATOM 132 C PRO A 9 28.644 15.742 -9.030 1.00 0.00 C ATOM 133 O PRO A 9 28.100 16.805 -8.725 1.00 0.00 O ATOM 134 CB PRO A 9 30.533 15.168 -7.464 1.00 0.00 C ATOM 135 CG PRO A 9 30.957 16.429 -6.795 1.00 0.00 C ATOM 136 CD PRO A 9 31.559 17.306 -7.889 1.00 0.00 C ATOM 0 HA PRO A 9 30.433 14.819 -9.625 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.688 14.714 -6.947 1.00 0.00 H new ATOM 0 HB3 PRO A 9 31.338 14.433 -7.465 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.109 16.923 -6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.687 16.228 -6.011 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.384 18.364 -7.693 1.00 0.00 H new ATOM 0 HD3 PRO A 9 32.638 17.169 -7.961 1.00 0.00 H new ATOM 144 N PHE A 10 27.966 14.693 -9.489 1.00 0.00 N ATOM 145 CA PHE A 10 26.521 14.757 -9.693 1.00 0.00 C ATOM 146 C PHE A 10 25.814 15.172 -8.397 1.00 0.00 C ATOM 147 O PHE A 10 26.269 14.800 -7.313 1.00 0.00 O ATOM 148 CB PHE A 10 25.995 13.399 -10.162 1.00 0.00 C ATOM 149 CG PHE A 10 26.300 13.107 -11.612 1.00 0.00 C ATOM 150 CD1 PHE A 10 25.553 13.726 -12.622 1.00 0.00 C ATOM 151 CD2 PHE A 10 27.328 12.219 -11.947 1.00 0.00 C ATOM 152 CE1 PHE A 10 25.834 13.456 -13.966 1.00 0.00 C ATOM 153 CE2 PHE A 10 27.610 11.949 -13.293 1.00 0.00 C ATOM 154 CZ PHE A 10 26.863 12.567 -14.302 1.00 0.00 C ATOM 0 H PHE A 10 28.389 13.796 -9.725 1.00 0.00 H new ATOM 0 HA PHE A 10 26.313 15.504 -10.459 1.00 0.00 H new ATOM 0 HB2 PHE A 10 26.430 12.615 -9.542 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.916 13.363 -10.011 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.760 14.412 -12.364 1.00 0.00 H new ATOM 0 HD2 PHE A 10 27.904 11.742 -11.168 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.257 13.933 -14.744 1.00 0.00 H new ATOM 0 HE2 PHE A 10 28.404 11.264 -13.551 1.00 0.00 H new ATOM 0 HZ PHE A 10 27.080 12.359 -15.339 1.00 0.00 H new ATOM 164 N PRO A 11 24.730 15.915 -8.468 1.00 0.00 N ATOM 165 CA PRO A 11 24.126 16.521 -7.235 1.00 0.00 C ATOM 166 C PRO A 11 23.768 15.553 -6.093 1.00 0.00 C ATOM 167 O PRO A 11 23.853 15.980 -4.937 1.00 0.00 O ATOM 168 CB PRO A 11 22.853 17.217 -7.734 1.00 0.00 C ATOM 169 CG PRO A 11 23.025 17.390 -9.202 1.00 0.00 C ATOM 170 CD PRO A 11 23.945 16.267 -9.670 1.00 0.00 C ATOM 0 HA PRO A 11 24.870 17.174 -6.778 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.969 16.618 -7.513 1.00 0.00 H new ATOM 0 HB3 PRO A 11 22.717 18.180 -7.242 1.00 0.00 H new ATOM 0 HG2 PRO A 11 22.063 17.341 -9.713 1.00 0.00 H new ATOM 0 HG3 PRO A 11 23.457 18.365 -9.429 1.00 0.00 H new ATOM 0 HD2 PRO A 11 23.376 15.413 -10.038 1.00 0.00 H new ATOM 0 HD3 PRO A 11 24.590 16.595 -10.485 1.00 0.00 H new ATOM 178 N PRO A 12 23.380 14.308 -6.328 1.00 0.00 N ATOM 179 CA PRO A 12 23.097 13.369 -5.194 1.00 0.00 C ATOM 180 C PRO A 12 24.300 13.196 -4.270 1.00 0.00 C ATOM 181 O PRO A 12 25.437 13.079 -4.727 1.00 0.00 O ATOM 182 CB PRO A 12 22.744 12.043 -5.873 1.00 0.00 C ATOM 183 CG PRO A 12 22.283 12.412 -7.240 1.00 0.00 C ATOM 184 CD PRO A 12 23.048 13.678 -7.620 1.00 0.00 C ATOM 0 HA PRO A 12 22.298 13.747 -4.557 1.00 0.00 H new ATOM 0 HB2 PRO A 12 23.608 11.380 -5.915 1.00 0.00 H new ATOM 0 HB3 PRO A 12 21.964 11.515 -5.324 1.00 0.00 H new ATOM 0 HG2 PRO A 12 22.484 11.608 -7.949 1.00 0.00 H new ATOM 0 HG3 PRO A 12 21.207 12.588 -7.254 1.00 0.00 H new ATOM 0 HD2 PRO A 12 23.947 13.443 -8.190 1.00 0.00 H new ATOM 0 HD3 PRO A 12 22.441 14.338 -8.240 1.00 0.00 H new ATOM 192 N THR A 13 24.036 13.179 -2.967 1.00 0.00 N ATOM 193 CA THR A 13 25.075 12.904 -1.977 1.00 0.00 C ATOM 194 C THR A 13 25.703 11.517 -2.150 1.00 0.00 C ATOM 195 O THR A 13 26.839 11.284 -1.726 1.00 0.00 O ATOM 196 CB THR A 13 24.491 13.019 -0.567 1.00 0.00 C ATOM 197 OG1 THR A 13 23.463 12.053 -0.401 1.00 0.00 O ATOM 198 CG2 THR A 13 23.917 14.422 -0.360 1.00 0.00 C ATOM 0 H THR A 13 23.112 13.352 -2.571 1.00 0.00 H new ATOM 0 HA THR A 13 25.862 13.643 -2.128 1.00 0.00 H new ATOM 0 HB THR A 13 25.277 12.842 0.167 1.00 0.00 H new ATOM 0 HG1 THR A 13 23.090 12.125 0.502 1.00 0.00 H new ATOM 0 HG21 THR A 13 23.502 14.501 0.645 1.00 0.00 H new ATOM 0 HG22 THR A 13 24.709 15.161 -0.485 1.00 0.00 H new ATOM 0 HG23 THR A 13 23.131 14.605 -1.093 1.00 0.00 H new ATOM 206 N SER A 14 24.961 10.583 -2.746 1.00 0.00 N ATOM 207 CA SER A 14 25.411 9.196 -2.781 1.00 0.00 C ATOM 208 C SER A 14 26.770 9.071 -3.463 1.00 0.00 C ATOM 209 O SER A 14 27.585 8.233 -3.067 1.00 0.00 O ATOM 210 CB SER A 14 24.388 8.337 -3.524 1.00 0.00 C ATOM 211 OG SER A 14 24.376 8.707 -4.896 1.00 0.00 O ATOM 0 H SER A 14 24.065 10.758 -3.201 1.00 0.00 H new ATOM 0 HA SER A 14 25.509 8.849 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.639 7.281 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.397 8.473 -3.090 1.00 0.00 H new ATOM 0 HG SER A 14 23.723 8.158 -5.377 1.00 0.00 H new ATOM 217 N ILE A 15 27.032 9.914 -4.464 1.00 0.00 N ATOM 218 CA ILE A 15 28.327 9.857 -5.139 1.00 0.00 C ATOM 219 C ILE A 15 29.461 10.110 -4.145 1.00 0.00 C ATOM 220 O ILE A 15 30.518 9.476 -4.218 1.00 0.00 O ATOM 221 CB ILE A 15 28.387 10.905 -6.261 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.197 10.749 -7.222 1.00 0.00 C ATOM 223 CG2 ILE A 15 29.692 10.748 -7.044 1.00 0.00 C ATOM 224 CD1 ILE A 15 27.160 9.346 -7.843 1.00 0.00 C ATOM 0 H ILE A 15 26.387 10.622 -4.816 1.00 0.00 H new ATOM 0 HA ILE A 15 28.445 8.862 -5.567 1.00 0.00 H new ATOM 0 HB ILE A 15 28.342 11.895 -5.807 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.267 10.936 -6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.265 11.497 -8.012 1.00 0.00 H new ATOM 0 HG21 ILE A 15 29.731 11.493 -7.839 1.00 0.00 H new ATOM 0 HG22 ILE A 15 30.539 10.889 -6.372 1.00 0.00 H new ATOM 0 HG23 ILE A 15 29.737 9.750 -7.480 1.00 0.00 H new ATOM 0 HD11 ILE A 15 26.307 9.269 -8.517 1.00 0.00 H new ATOM 0 HD12 ILE A 15 28.080 9.170 -8.400 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.067 8.601 -7.053 1.00 0.00 H new ATOM 236 N LEU A 16 29.228 11.004 -3.182 1.00 0.00 N ATOM 237 CA LEU A 16 30.208 11.219 -2.123 1.00 0.00 C ATOM 238 C LEU A 16 30.438 9.947 -1.313 1.00 0.00 C ATOM 239 O LEU A 16 31.561 9.666 -0.890 1.00 0.00 O ATOM 240 CB LEU A 16 29.733 12.339 -1.193 1.00 0.00 C ATOM 241 CG LEU A 16 29.508 13.625 -1.993 1.00 0.00 C ATOM 242 CD1 LEU A 16 28.940 14.704 -1.070 1.00 0.00 C ATOM 243 CD2 LEU A 16 30.836 14.115 -2.575 1.00 0.00 C ATOM 0 H LEU A 16 28.388 11.578 -3.115 1.00 0.00 H new ATOM 0 HA LEU A 16 31.151 11.502 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 16 28.809 12.043 -0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.473 12.512 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 16 28.808 13.423 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 16 28.779 15.621 -1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.992 14.364 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 16 29.644 14.898 -0.260 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.669 15.030 -3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.537 14.314 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.249 13.350 -3.233 1.00 0.00 H new ATOM 255 N LEU A 17 29.377 9.158 -1.121 1.00 0.00 N ATOM 256 CA LEU A 17 29.527 7.903 -0.388 1.00 0.00 C ATOM 257 C LEU A 17 30.514 6.976 -1.090 1.00 0.00 C ATOM 258 O LEU A 17 31.305 6.286 -0.440 1.00 0.00 O ATOM 259 CB LEU A 17 28.172 7.204 -0.255 1.00 0.00 C ATOM 260 CG LEU A 17 28.309 5.991 0.669 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.481 6.467 2.114 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.050 5.129 0.563 1.00 0.00 C ATOM 0 H LEU A 17 28.433 9.359 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 17 29.914 8.136 0.604 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.432 7.897 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.816 6.889 -1.236 1.00 0.00 H new ATOM 0 HG LEU A 17 29.179 5.404 0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.579 5.604 2.772 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.376 7.084 2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.611 7.053 2.410 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.145 4.264 1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.181 5.716 0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.926 4.791 -0.466 1.00 0.00 H new ATOM 274 N LEU A 18 30.493 6.986 -2.425 1.00 0.00 N ATOM 275 CA LEU A 18 31.465 6.199 -3.179 1.00 0.00 C ATOM 276 C LEU A 18 32.890 6.652 -2.884 1.00 0.00 C ATOM 277 O LEU A 18 33.804 5.829 -2.789 1.00 0.00 O ATOM 278 CB LEU A 18 31.189 6.303 -4.681 1.00 0.00 C ATOM 279 CG LEU A 18 30.042 5.365 -5.059 1.00 0.00 C ATOM 280 CD1 LEU A 18 28.718 5.938 -4.554 1.00 0.00 C ATOM 281 CD2 LEU A 18 29.984 5.221 -6.582 1.00 0.00 C ATOM 0 H LEU A 18 29.831 7.516 -2.992 1.00 0.00 H new ATOM 0 HA LEU A 18 31.363 5.160 -2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.934 7.330 -4.944 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.085 6.043 -5.244 1.00 0.00 H new ATOM 0 HG LEU A 18 30.210 4.389 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.904 5.266 -4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.756 6.042 -3.470 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.548 6.915 -5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.167 4.553 -6.853 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.818 6.199 -7.034 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.926 4.809 -6.945 1.00 0.00 H new ATOM 293 N LEU A 19 33.074 7.960 -2.700 1.00 0.00 N ATOM 294 CA LEU A 19 34.389 8.469 -2.308 1.00 0.00 C ATOM 295 C LEU A 19 34.831 7.886 -0.966 1.00 0.00 C ATOM 296 O LEU A 19 36.013 7.609 -0.760 1.00 0.00 O ATOM 297 CB LEU A 19 34.371 9.997 -2.222 1.00 0.00 C ATOM 298 CG LEU A 19 33.910 10.591 -3.556 1.00 0.00 C ATOM 299 CD1 LEU A 19 33.799 12.111 -3.423 1.00 0.00 C ATOM 300 CD2 LEU A 19 34.927 10.257 -4.649 1.00 0.00 C ATOM 0 H LEU A 19 32.350 8.670 -2.812 1.00 0.00 H new ATOM 0 HA LEU A 19 35.102 8.160 -3.073 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.703 10.317 -1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 19 35.366 10.367 -1.974 1.00 0.00 H new ATOM 0 HG LEU A 19 32.940 10.170 -3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.471 12.536 -4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.075 12.356 -2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 19 34.772 12.525 -3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 19 34.595 10.681 -5.597 1.00 0.00 H new ATOM 0 HD22 LEU A 19 35.897 10.676 -4.383 1.00 0.00 H new ATOM 0 HD23 LEU A 19 35.014 9.175 -4.747 1.00 0.00 H new ATOM 312 N ALA A 20 33.869 7.647 -0.074 1.00 0.00 N ATOM 313 CA ALA A 20 34.186 7.051 1.220 1.00 0.00 C ATOM 314 C ALA A 20 34.781 5.660 1.042 1.00 0.00 C ATOM 315 O ALA A 20 35.751 5.292 1.709 1.00 0.00 O ATOM 316 CB ALA A 20 32.919 6.959 2.073 1.00 0.00 C ATOM 0 H ALA A 20 32.881 7.853 -0.221 1.00 0.00 H new ATOM 0 HA ALA A 20 34.919 7.684 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.161 6.513 3.038 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.511 7.958 2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.181 6.340 1.563 1.00 0.00 H new ATOM 322 N CYS A 21 34.217 4.899 0.106 1.00 0.00 N ATOM 323 CA CYS A 21 34.744 3.569 -0.171 1.00 0.00 C ATOM 324 C CYS A 21 36.192 3.653 -0.641 1.00 0.00 C ATOM 325 O CYS A 21 37.037 2.848 -0.238 1.00 0.00 O ATOM 326 CB CYS A 21 33.895 2.885 -1.245 1.00 0.00 C ATOM 327 SG CYS A 21 32.208 2.664 -0.629 1.00 0.00 S ATOM 0 H CYS A 21 33.414 5.173 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 21 34.707 2.985 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.886 3.486 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.328 1.919 -1.506 1.00 0.00 H new ATOM 0 HG CYS A 21 31.485 2.085 -1.541 1.00 0.00 H new ATOM 333 N ILE A 22 36.485 4.650 -1.476 1.00 0.00 N ATOM 334 CA ILE A 22 37.851 4.819 -1.963 1.00 0.00 C ATOM 335 C ILE A 22 38.817 5.046 -0.799 1.00 0.00 C ATOM 336 O ILE A 22 39.947 4.554 -0.820 1.00 0.00 O ATOM 337 CB ILE A 22 37.917 6.002 -2.940 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.937 5.770 -4.095 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.332 6.132 -3.514 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.867 7.025 -4.968 1.00 0.00 C ATOM 0 H ILE A 22 35.814 5.336 -1.821 1.00 0.00 H new ATOM 0 HA ILE A 22 38.147 3.908 -2.483 1.00 0.00 H new ATOM 0 HB ILE A 22 37.655 6.914 -2.404 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.258 4.917 -4.692 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.948 5.531 -3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.368 6.974 -4.206 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.040 6.299 -2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.596 5.216 -4.043 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.170 6.859 -5.789 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.525 7.868 -4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.856 7.244 -5.371 1.00 0.00 H new ATOM 352 N PHE A 23 38.364 5.765 0.232 1.00 0.00 N ATOM 353 CA PHE A 23 39.200 5.948 1.416 1.00 0.00 C ATOM 354 C PHE A 23 39.529 4.612 2.075 1.00 0.00 C ATOM 355 O PHE A 23 40.635 4.422 2.588 1.00 0.00 O ATOM 356 CB PHE A 23 38.516 6.870 2.426 1.00 0.00 C ATOM 357 CG PHE A 23 38.585 8.332 2.048 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.729 9.077 2.355 1.00 0.00 C ATOM 359 CD2 PHE A 23 37.509 8.940 1.393 1.00 0.00 C ATOM 360 CE1 PHE A 23 39.797 10.432 2.007 1.00 0.00 C ATOM 361 CE2 PHE A 23 37.576 10.295 1.044 1.00 0.00 C ATOM 362 CZ PHE A 23 38.720 11.040 1.351 1.00 0.00 C ATOM 0 H PHE A 23 37.450 6.217 0.271 1.00 0.00 H new ATOM 0 HA PHE A 23 40.132 6.409 1.089 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.471 6.577 2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 23 38.979 6.733 3.403 1.00 0.00 H new ATOM 0 HD1 PHE A 23 40.560 8.607 2.860 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.626 8.365 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 23 40.680 11.007 2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.745 10.764 0.538 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.772 12.085 1.082 1.00 0.00 H new ATOM 372 N LEU A 24 38.585 3.670 2.031 1.00 0.00 N ATOM 373 CA LEU A 24 38.859 2.339 2.563 1.00 0.00 C ATOM 374 C LEU A 24 40.028 1.691 1.823 1.00 0.00 C ATOM 375 O LEU A 24 40.877 1.030 2.429 1.00 0.00 O ATOM 376 CB LEU A 24 37.615 1.456 2.423 1.00 0.00 C ATOM 377 CG LEU A 24 37.831 0.136 3.165 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.583 0.343 4.661 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.855 -0.914 2.625 1.00 0.00 C ATOM 0 H LEU A 24 37.650 3.799 1.644 1.00 0.00 H new ATOM 0 HA LEU A 24 39.122 2.438 3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.744 1.972 2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.412 1.263 1.370 1.00 0.00 H new ATOM 0 HG LEU A 24 38.855 -0.205 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.737 -0.598 5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.276 1.092 5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.559 0.683 4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.006 -1.856 3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.831 -0.572 2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.032 -1.061 1.560 1.00 0.00 H new ATOM 391 N ILE A 25 40.098 1.927 0.511 1.00 0.00 N ATOM 392 CA ILE A 25 41.235 1.432 -0.262 1.00 0.00 C ATOM 393 C ILE A 25 42.541 2.040 0.249 1.00 0.00 C ATOM 394 O ILE A 25 43.572 1.364 0.297 1.00 0.00 O ATOM 395 CB ILE A 25 41.049 1.758 -1.750 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.727 1.165 -2.246 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.197 1.153 -2.565 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.454 1.640 -3.674 1.00 0.00 C ATOM 0 H ILE A 25 39.401 2.443 -0.025 1.00 0.00 H new ATOM 0 HA ILE A 25 41.286 0.350 -0.141 1.00 0.00 H new ATOM 0 HB ILE A 25 41.041 2.841 -1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.772 0.076 -2.217 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.912 1.468 -1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.058 1.389 -3.620 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.145 1.568 -2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.206 0.071 -2.433 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.513 1.217 -4.025 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.391 2.728 -3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.264 1.314 -4.327 1.00 0.00 H new ATOM 410 N LYS A 26 42.492 3.308 0.663 1.00 0.00 N ATOM 411 CA LYS A 26 43.682 3.940 1.224 1.00 0.00 C ATOM 412 C LYS A 26 44.166 3.198 2.468 1.00 0.00 C ATOM 413 O LYS A 26 45.370 3.097 2.707 1.00 0.00 O ATOM 414 CB LYS A 26 43.391 5.401 1.579 1.00 0.00 C ATOM 415 CG LYS A 26 44.689 6.095 1.997 1.00 0.00 C ATOM 416 CD LYS A 26 44.386 7.530 2.432 1.00 0.00 C ATOM 417 CE LYS A 26 45.697 8.270 2.708 1.00 0.00 C ATOM 418 NZ LYS A 26 46.332 8.656 1.416 1.00 0.00 N ATOM 0 H LYS A 26 41.664 3.902 0.622 1.00 0.00 H new ATOM 0 HA LYS A 26 44.467 3.900 0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.952 5.913 0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.663 5.451 2.388 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.159 5.548 2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.396 6.097 1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.823 8.045 1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.764 7.526 3.327 1.00 0.00 H new ATOM 0 HE2 LYS A 26 45.506 9.158 3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 26 46.372 7.635 3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.117 9.314 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 46.696 7.806 0.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 45.627 9.118 0.807 1.00 0.00 H new ATOM 432 N ILE A 27 43.226 2.652 3.245 1.00 0.00 N ATOM 433 CA ILE A 27 43.610 1.860 4.412 1.00 0.00 C ATOM 434 C ILE A 27 44.441 0.648 3.991 1.00 0.00 C ATOM 435 O ILE A 27 45.412 0.284 4.662 1.00 0.00 O ATOM 436 CB ILE A 27 42.359 1.401 5.174 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.528 2.624 5.577 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.763 0.638 6.440 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.200 2.172 6.190 1.00 0.00 C ATOM 0 H ILE A 27 42.221 2.741 3.092 1.00 0.00 H new ATOM 0 HA ILE A 27 44.217 2.485 5.068 1.00 0.00 H new ATOM 0 HB ILE A 27 41.774 0.747 4.527 1.00 0.00 H new ATOM 0 HG12 ILE A 27 42.082 3.231 6.294 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.341 3.251 4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.868 0.317 6.973 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.354 -0.235 6.165 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.355 1.289 7.084 1.00 0.00 H new ATOM 0 HD11 ILE A 27 39.614 3.046 6.474 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.644 1.584 5.460 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.395 1.563 7.073 1.00 0.00 H new ATOM 451 N LEU A 28 44.088 0.053 2.849 1.00 0.00 N ATOM 452 CA LEU A 28 44.896 -1.042 2.314 1.00 0.00 C ATOM 453 C LEU A 28 46.324 -0.584 2.020 1.00 0.00 C ATOM 454 O LEU A 28 47.274 -1.351 2.171 1.00 0.00 O ATOM 455 CB LEU A 28 44.264 -1.595 1.033 1.00 0.00 C ATOM 456 CG LEU A 28 42.826 -2.043 1.308 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.176 -2.497 0.000 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.830 -3.212 2.298 1.00 0.00 C ATOM 0 H LEU A 28 43.271 0.303 2.291 1.00 0.00 H new ATOM 0 HA LEU A 28 44.931 -1.826 3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 28 44.273 -0.832 0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.851 -2.436 0.662 1.00 0.00 H new ATOM 0 HG LEU A 28 42.265 -1.209 1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.152 -2.816 0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.170 -1.670 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.742 -3.329 -0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.805 -3.528 2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.393 -4.044 1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.295 -2.896 3.232 1.00 0.00 H new ATOM 470 N ALA A 29 46.467 0.674 1.599 1.00 0.00 N ATOM 471 CA ALA A 29 47.790 1.255 1.399 1.00 0.00 C ATOM 472 C ALA A 29 48.566 1.351 2.708 1.00 0.00 C ATOM 473 O ALA A 29 49.778 1.128 2.745 1.00 0.00 O ATOM 474 CB ALA A 29 47.653 2.651 0.787 1.00 0.00 C ATOM 0 H ALA A 29 45.690 1.302 1.393 1.00 0.00 H new ATOM 0 HA ALA A 29 48.342 0.601 0.724 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.643 3.082 0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.141 2.579 -0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.077 3.288 1.458 1.00 0.00 H new ATOM 480 N ALA A 30 47.858 1.669 3.791 1.00 0.00 N ATOM 481 CA ALA A 30 48.513 1.812 5.088 1.00 0.00 C ATOM 482 C ALA A 30 49.191 0.512 5.503 1.00 0.00 C ATOM 483 O ALA A 30 50.292 0.525 6.059 1.00 0.00 O ATOM 484 CB ALA A 30 47.485 2.213 6.148 1.00 0.00 C ATOM 0 H ALA A 30 46.851 1.830 3.797 1.00 0.00 H new ATOM 0 HA ALA A 30 49.274 2.588 5.002 1.00 0.00 H new ATOM 0 HB1 ALA A 30 47.980 2.318 7.113 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.027 3.162 5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.715 1.445 6.217 1.00 0.00 H new ATOM 490 N SER A 31 48.551 -0.614 5.193 1.00 0.00 N ATOM 491 CA SER A 31 49.162 -1.909 5.476 1.00 0.00 C ATOM 492 C SER A 31 50.493 -2.054 4.742 1.00 0.00 C ATOM 493 O SER A 31 51.459 -2.598 5.284 1.00 0.00 O ATOM 494 CB SER A 31 48.218 -3.034 5.051 1.00 0.00 C ATOM 495 OG SER A 31 48.747 -4.278 5.492 1.00 0.00 O ATOM 0 H SER A 31 47.630 -0.657 4.756 1.00 0.00 H new ATOM 0 HA SER A 31 49.347 -1.973 6.548 1.00 0.00 H new ATOM 0 HB2 SER A 31 47.227 -2.875 5.477 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.102 -3.038 3.967 1.00 0.00 H new ATOM 0 HG SER A 31 48.145 -5.003 5.224 1.00 0.00 H new ATOM 501 N ALA A 32 50.562 -1.520 3.522 1.00 0.00 N ATOM 502 CA ALA A 32 51.800 -1.593 2.755 1.00 0.00 C ATOM 503 C ALA A 32 52.918 -0.848 3.474 1.00 0.00 C ATOM 504 O ALA A 32 54.052 -1.328 3.550 1.00 0.00 O ATOM 505 CB ALA A 32 51.591 -0.986 1.366 1.00 0.00 C ATOM 0 H ALA A 32 49.792 -1.043 3.054 1.00 0.00 H new ATOM 0 HA ALA A 32 52.082 -2.641 2.654 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.521 -1.045 0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.811 -1.538 0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.292 0.057 1.466 1.00 0.00 H new ATOM 511 N LEU A 33 52.589 0.320 4.026 1.00 0.00 N ATOM 512 CA LEU A 33 53.585 1.089 4.762 1.00 0.00 C ATOM 513 C LEU A 33 54.130 0.289 5.943 1.00 0.00 C ATOM 514 O LEU A 33 55.317 0.376 6.263 1.00 0.00 O ATOM 515 CB LEU A 33 52.962 2.392 5.269 1.00 0.00 C ATOM 516 CG LEU A 33 54.045 3.270 5.901 1.00 0.00 C ATOM 517 CD1 LEU A 33 54.958 3.824 4.805 1.00 0.00 C ATOM 518 CD2 LEU A 33 53.385 4.432 6.646 1.00 0.00 C ATOM 0 H LEU A 33 51.663 0.744 3.979 1.00 0.00 H new ATOM 0 HA LEU A 33 54.411 1.314 4.087 1.00 0.00 H new ATOM 0 HB2 LEU A 33 52.485 2.923 4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 33 52.184 2.174 6.001 1.00 0.00 H new ATOM 0 HG LEU A 33 54.634 2.675 6.599 1.00 0.00 H new ATOM 0 HD11 LEU A 33 55.729 4.449 5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 33 55.427 2.998 4.270 1.00 0.00 H new ATOM 0 HD13 LEU A 33 54.369 4.420 4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 33 54.154 5.059 7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 33 52.797 5.026 5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 33 52.733 4.040 7.426 1.00 0.00 H new ATOM 530 N TRP A 34 53.269 -0.513 6.575 1.00 0.00 N ATOM 531 CA TRP A 34 53.736 -1.396 7.642 1.00 0.00 C ATOM 532 C TRP A 34 54.799 -2.368 7.133 1.00 0.00 C ATOM 533 O TRP A 34 55.738 -2.708 7.854 1.00 0.00 O ATOM 534 CB TRP A 34 52.558 -2.185 8.220 1.00 0.00 C ATOM 535 CG TRP A 34 52.916 -2.980 9.434 1.00 0.00 C ATOM 536 CD1 TRP A 34 53.078 -4.323 9.462 1.00 0.00 C ATOM 537 CD2 TRP A 34 53.160 -2.511 10.792 1.00 0.00 C ATOM 538 NE1 TRP A 34 53.404 -4.709 10.749 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.467 -3.628 11.606 1.00 0.00 C ATOM 540 CE3 TRP A 34 53.144 -1.239 11.390 1.00 0.00 C ATOM 541 CZ2 TRP A 34 53.749 -3.485 12.967 1.00 0.00 C ATOM 542 CZ3 TRP A 34 53.426 -1.092 12.757 1.00 0.00 C ATOM 543 CH2 TRP A 34 53.729 -2.212 13.544 1.00 0.00 C ATOM 0 H TRP A 34 52.271 -0.569 6.373 1.00 0.00 H new ATOM 0 HA TRP A 34 54.182 -0.775 8.419 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.755 -1.492 8.472 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.170 -2.858 7.455 1.00 0.00 H new ATOM 0 HD1 TRP A 34 52.970 -4.986 8.616 1.00 0.00 H new ATOM 0 HE1 TRP A 34 53.577 -5.674 11.031 1.00 0.00 H new ATOM 0 HE3 TRP A 34 52.913 -0.369 10.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 53.981 -4.351 13.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 53.409 -0.110 13.206 1.00 0.00 H new ATOM 0 HH2 TRP A 34 53.947 -2.091 14.595 1.00 0.00 H new ATOM 554 N ALA A 35 54.679 -2.777 5.870 1.00 0.00 N ATOM 555 CA ALA A 35 55.703 -3.616 5.257 1.00 0.00 C ATOM 556 C ALA A 35 57.040 -2.884 5.180 1.00 0.00 C ATOM 557 O ALA A 35 58.098 -3.461 5.444 1.00 0.00 O ATOM 558 CB ALA A 35 55.265 -4.027 3.850 1.00 0.00 C ATOM 0 H ALA A 35 53.895 -2.544 5.261 1.00 0.00 H new ATOM 0 HA ALA A 35 55.830 -4.503 5.878 1.00 0.00 H new ATOM 0 HB1 ALA A 35 56.034 -4.653 3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 35 54.331 -4.585 3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 35 55.118 -3.136 3.240 1.00 0.00 H new ATOM 564 N ALA A 36 56.980 -1.594 4.861 1.00 0.00 N ATOM 565 CA ALA A 36 58.201 -0.805 4.751 1.00 0.00 C ATOM 566 C ALA A 36 58.950 -0.781 6.078 1.00 0.00 C ATOM 567 O ALA A 36 60.178 -0.853 6.106 1.00 0.00 O ATOM 568 CB ALA A 36 57.860 0.626 4.328 1.00 0.00 C ATOM 0 H ALA A 36 56.117 -1.082 4.678 1.00 0.00 H new ATOM 0 HA ALA A 36 58.841 -1.265 3.998 1.00 0.00 H new ATOM 0 HB1 ALA A 36 58.777 1.210 4.248 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.355 0.609 3.362 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.205 1.079 5.072 1.00 0.00 H new ATOM 574 N ALA A 37 58.204 -0.684 7.176 1.00 0.00 N ATOM 575 CA ALA A 37 58.813 -0.741 8.500 1.00 0.00 C ATOM 576 C ALA A 37 59.474 -2.093 8.761 1.00 0.00 C ATOM 577 O ALA A 37 60.534 -2.157 9.393 1.00 0.00 O ATOM 578 CB ALA A 37 57.748 -0.478 9.568 1.00 0.00 C ATOM 0 H ALA A 37 57.191 -0.567 7.176 1.00 0.00 H new ATOM 0 HA ALA A 37 59.587 0.026 8.545 1.00 0.00 H new ATOM 0 HB1 ALA A 37 58.205 -0.521 10.556 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.313 0.509 9.412 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.967 -1.235 9.497 1.00 0.00 H new ATOM 584 N TRP A 38 58.824 -3.159 8.285 1.00 0.00 N ATOM 585 CA TRP A 38 59.351 -4.514 8.441 1.00 0.00 C ATOM 586 C TRP A 38 60.738 -4.675 7.822 1.00 0.00 C ATOM 587 O TRP A 38 61.526 -5.504 8.280 1.00 0.00 O ATOM 588 CB TRP A 38 58.393 -5.519 7.799 1.00 0.00 C ATOM 589 CG TRP A 38 58.763 -6.944 8.066 1.00 0.00 C ATOM 590 CD1 TRP A 38 59.439 -7.744 7.209 1.00 0.00 C ATOM 591 CD2 TRP A 38 58.488 -7.750 9.249 1.00 0.00 C ATOM 592 NE1 TRP A 38 59.599 -8.988 7.791 1.00 0.00 N ATOM 593 CE2 TRP A 38 59.030 -9.044 9.047 1.00 0.00 C ATOM 594 CE3 TRP A 38 57.830 -7.490 10.462 1.00 0.00 C ATOM 595 CZ2 TRP A 38 58.921 -10.041 10.020 1.00 0.00 C ATOM 596 CZ3 TRP A 38 57.719 -8.489 11.441 1.00 0.00 C ATOM 597 CH2 TRP A 38 58.263 -9.761 11.221 1.00 0.00 C ATOM 0 H TRP A 38 57.934 -3.108 7.790 1.00 0.00 H new ATOM 0 HA TRP A 38 59.441 -4.703 9.511 1.00 0.00 H new ATOM 0 HB2 TRP A 38 57.384 -5.337 8.170 1.00 0.00 H new ATOM 0 HB3 TRP A 38 58.371 -5.352 6.722 1.00 0.00 H new ATOM 0 HD1 TRP A 38 59.795 -7.458 6.230 1.00 0.00 H new ATOM 0 HE1 TRP A 38 60.080 -9.770 7.346 1.00 0.00 H new ATOM 0 HE3 TRP A 38 57.406 -6.513 10.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 59.342 -11.020 9.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 57.211 -8.276 12.370 1.00 0.00 H new ATOM 0 HH2 TRP A 38 58.174 -10.525 11.979 1.00 0.00 H new ATOM 608 N HIS A 39 61.035 -3.893 6.786 1.00 0.00 N ATOM 609 CA HIS A 39 62.393 -3.854 6.257 1.00 0.00 C ATOM 610 C HIS A 39 63.233 -2.939 7.134 1.00 0.00 C ATOM 611 O HIS A 39 64.186 -3.377 7.777 1.00 0.00 O ATOM 612 CB HIS A 39 62.389 -3.338 4.818 1.00 0.00 C ATOM 613 CG HIS A 39 61.744 -4.286 3.844 1.00 0.00 C ATOM 614 ND1 HIS A 39 60.395 -4.221 3.533 1.00 0.00 N ATOM 615 CD2 HIS A 39 62.251 -5.326 3.104 1.00 0.00 C ATOM 616 CE1 HIS A 39 60.138 -5.196 2.642 1.00 0.00 C ATOM 617 NE2 HIS A 39 61.233 -5.900 2.346 1.00 0.00 N ATOM 0 H HIS A 39 60.367 -3.290 6.305 1.00 0.00 H new ATOM 0 HA HIS A 39 62.814 -4.860 6.259 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.866 -2.383 4.784 1.00 0.00 H new ATOM 0 HB3 HIS A 39 63.416 -3.150 4.505 1.00 0.00 H new ATOM 0 HD1 HIS A 39 59.720 -3.556 3.911 1.00 0.00 H new ATOM 0 HD2 HIS A 39 63.281 -5.649 3.109 1.00 0.00 H new ATOM 0 HE1 HIS A 39 59.163 -5.386 2.217 1.00 0.00 H new ATOM 625 N GLY A 40 62.869 -1.663 7.153 1.00 0.00 N ATOM 626 CA GLY A 40 63.381 -0.753 8.165 1.00 0.00 C ATOM 627 C GLY A 40 62.298 0.230 8.597 1.00 0.00 C ATOM 628 O GLY A 40 61.737 0.949 7.770 1.00 0.00 O ATOM 0 H GLY A 40 62.226 -1.239 6.484 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.731 -1.319 9.028 1.00 0.00 H new ATOM 0 HA3 GLY A 40 64.239 -0.208 7.772 1.00 0.00 H new ATOM 632 N GLN A 41 62.007 0.260 9.893 1.00 0.00 N ATOM 633 CA GLN A 41 61.240 1.363 10.468 1.00 0.00 C ATOM 634 C GLN A 41 61.927 2.696 10.179 1.00 0.00 C ATOM 635 O GLN A 41 63.154 2.775 10.157 1.00 0.00 O ATOM 636 CB GLN A 41 61.111 1.176 11.982 1.00 0.00 C ATOM 637 CG GLN A 41 60.311 -0.096 12.277 1.00 0.00 C ATOM 638 CD GLN A 41 60.245 -0.351 13.782 1.00 0.00 C ATOM 639 OE1 GLN A 41 61.039 0.196 14.549 1.00 0.00 O ATOM 640 NE2 GLN A 41 59.337 -1.159 14.255 1.00 0.00 N ATOM 0 H GLN A 41 62.287 -0.458 10.561 1.00 0.00 H new ATOM 0 HA GLN A 41 60.248 1.368 10.016 1.00 0.00 H new ATOM 0 HB2 GLN A 41 62.100 1.109 12.436 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.615 2.040 12.424 1.00 0.00 H new ATOM 0 HG2 GLN A 41 59.303 0.000 11.874 1.00 0.00 H new ATOM 0 HG3 GLN A 41 60.774 -0.947 11.778 1.00 0.00 H new ATOM 0 HE21 GLN A 41 58.679 -1.613 13.622 1.00 0.00 H new ATOM 0 HE22 GLN A 41 59.285 -1.337 15.258 1.00 0.00 H new ATOM 649 N LYS A 42 61.133 3.742 9.957 1.00 0.00 N ATOM 650 CA LYS A 42 61.680 5.058 9.619 1.00 0.00 C ATOM 651 C LYS A 42 61.115 6.145 10.544 1.00 0.00 C ATOM 652 O LYS A 42 60.361 7.016 10.099 1.00 0.00 O ATOM 653 CB LYS A 42 61.400 5.397 8.144 1.00 0.00 C ATOM 654 CG LYS A 42 59.916 5.210 7.805 1.00 0.00 C ATOM 655 CD LYS A 42 59.696 5.479 6.315 1.00 0.00 C ATOM 656 CE LYS A 42 60.044 4.224 5.512 1.00 0.00 C ATOM 657 NZ LYS A 42 59.565 4.384 4.110 1.00 0.00 N ATOM 0 H LYS A 42 60.115 3.706 10.004 1.00 0.00 H new ATOM 0 HA LYS A 42 62.760 5.023 9.765 1.00 0.00 H new ATOM 0 HB2 LYS A 42 61.695 6.427 7.942 1.00 0.00 H new ATOM 0 HB3 LYS A 42 62.006 4.760 7.500 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.600 4.197 8.053 1.00 0.00 H new ATOM 0 HG3 LYS A 42 59.307 5.889 8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 42 58.659 5.763 6.135 1.00 0.00 H new ATOM 0 HD3 LYS A 42 60.316 6.315 5.990 1.00 0.00 H new ATOM 0 HE2 LYS A 42 61.121 4.059 5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 42 59.583 3.348 5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 59.801 3.531 3.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 58.534 4.522 4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 60.025 5.211 3.678 1.00 0.00 H new ATOM 671 N PRO A 43 61.461 6.132 11.818 1.00 0.00 N ATOM 672 CA PRO A 43 60.994 7.198 12.763 1.00 0.00 C ATOM 673 C PRO A 43 61.385 8.604 12.302 1.00 0.00 C ATOM 674 O PRO A 43 60.734 9.584 12.663 1.00 0.00 O ATOM 675 CB PRO A 43 61.670 6.857 14.094 1.00 0.00 C ATOM 676 CG PRO A 43 62.035 5.415 14.001 1.00 0.00 C ATOM 677 CD PRO A 43 62.297 5.137 12.523 1.00 0.00 C ATOM 0 HA PRO A 43 59.906 7.214 12.830 1.00 0.00 H new ATOM 0 HB2 PRO A 43 62.553 7.475 14.255 1.00 0.00 H new ATOM 0 HB3 PRO A 43 60.998 7.038 14.933 1.00 0.00 H new ATOM 0 HG2 PRO A 43 62.919 5.198 14.601 1.00 0.00 H new ATOM 0 HG3 PRO A 43 61.230 4.784 14.379 1.00 0.00 H new ATOM 0 HD2 PRO A 43 63.352 5.255 12.276 1.00 0.00 H new ATOM 0 HD3 PRO A 43 62.018 4.118 12.253 1.00 0.00 H new ATOM 685 N GLY A 44 62.449 8.700 11.507 1.00 0.00 N ATOM 686 CA GLY A 44 62.902 9.989 10.998 1.00 0.00 C ATOM 687 C GLY A 44 61.794 10.695 10.226 1.00 0.00 C ATOM 688 O GLY A 44 60.981 10.052 9.561 1.00 0.00 O ATOM 0 H GLY A 44 63.010 7.904 11.204 1.00 0.00 H new ATOM 0 HA2 GLY A 44 63.228 10.617 11.827 1.00 0.00 H new ATOM 0 HA3 GLY A 44 63.766 9.844 10.349 1.00 0.00 H new ATOM 692 N THR A 45 61.767 12.021 10.315 1.00 0.00 N ATOM 693 CA THR A 45 60.761 12.806 9.609 1.00 0.00 C ATOM 694 C THR A 45 60.808 12.519 8.111 1.00 0.00 C ATOM 695 O THR A 45 61.879 12.301 7.545 1.00 0.00 O ATOM 696 CB THR A 45 60.999 14.299 9.852 1.00 0.00 C ATOM 697 OG1 THR A 45 61.057 14.545 11.249 1.00 0.00 O ATOM 698 CG2 THR A 45 59.854 15.107 9.238 1.00 0.00 C ATOM 0 H THR A 45 62.426 12.572 10.866 1.00 0.00 H new ATOM 0 HA THR A 45 59.778 12.527 9.989 1.00 0.00 H new ATOM 0 HB THR A 45 61.940 14.597 9.390 1.00 0.00 H new ATOM 0 HG1 THR A 45 61.211 15.500 11.407 1.00 0.00 H new ATOM 0 HG21 THR A 45 60.024 16.169 9.412 1.00 0.00 H new ATOM 0 HG22 THR A 45 59.809 14.917 8.166 1.00 0.00 H new ATOM 0 HG23 THR A 45 58.912 14.811 9.699 1.00 0.00 H new ATOM 706 N HIS A 46 59.642 12.521 7.475 1.00 0.00 N ATOM 707 CA HIS A 46 59.563 12.254 6.043 1.00 0.00 C ATOM 708 C HIS A 46 60.367 13.287 5.261 1.00 0.00 C ATOM 709 O HIS A 46 59.931 14.424 5.196 1.00 0.00 O ATOM 710 CB HIS A 46 58.104 12.288 5.585 1.00 0.00 C ATOM 711 CG HIS A 46 57.260 11.205 6.199 1.00 0.00 C ATOM 712 ND1 HIS A 46 56.560 11.393 7.381 1.00 0.00 N ATOM 713 CD2 HIS A 46 56.991 9.916 5.806 1.00 0.00 C ATOM 714 CE1 HIS A 46 55.912 10.248 7.656 1.00 0.00 C ATOM 715 NE2 HIS A 46 56.139 9.314 6.729 1.00 0.00 N ATOM 716 OXT HIS A 46 61.409 12.925 4.739 1.00 0.00 O ATOM 0 H HIS A 46 58.744 12.703 7.924 1.00 0.00 H new ATOM 0 HA HIS A 46 59.980 11.265 5.853 1.00 0.00 H new ATOM 0 HB2 HIS A 46 57.675 13.258 5.835 1.00 0.00 H new ATOM 0 HB3 HIS A 46 58.069 12.194 4.500 1.00 0.00 H new ATOM 0 HD2 HIS A 46 57.381 9.442 4.917 1.00 0.00 H new ATOM 0 HE1 HIS A 46 55.284 10.101 8.522 1.00 0.00 H new ATOM 0 HE2 HIS A 46 55.768 8.364 6.703 1.00 0.00 H new TER 724 HIS A 46