USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 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+ -163:sc= -0.0231 (180deg=-0.418) 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 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc=-0.00203 X(o=-0.002,f=-0.002) 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= -0.493 K(o=-0.49,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 18.789 24.982 14.657 1.00 0.00 N ATOM 2 CA ARG A 1 19.476 23.696 14.348 1.00 0.00 C ATOM 3 C ARG A 1 19.612 22.875 15.625 1.00 0.00 C ATOM 4 O ARG A 1 19.820 23.422 16.708 1.00 0.00 O ATOM 5 CB ARG A 1 20.862 23.988 13.769 1.00 0.00 C ATOM 6 CG ARG A 1 20.717 24.767 12.461 1.00 0.00 C ATOM 7 CD ARG A 1 22.097 24.971 11.832 1.00 0.00 C ATOM 8 NE ARG A 1 22.006 25.888 10.693 1.00 0.00 N ATOM 9 CZ ARG A 1 23.056 26.564 10.200 1.00 0.00 C ATOM 10 NH1 ARG A 1 24.260 26.451 10.707 1.00 0.00 N ATOM 11 NH2 ARG A 1 22.872 27.359 9.183 1.00 0.00 N ATOM 0 H1 ARG A 1 18.439 25.409 13.776 1.00 0.00 H new ATOM 0 H2 ARG A 1 17.989 24.803 15.297 1.00 0.00 H new ATOM 0 H3 ARG A 1 19.459 25.633 15.114 1.00 0.00 H new ATOM 0 HA ARG A 1 18.892 23.133 13.619 1.00 0.00 H new ATOM 0 HB2 ARG A 1 21.452 24.563 14.483 1.00 0.00 H new ATOM 0 HB3 ARG A 1 21.397 23.055 13.591 1.00 0.00 H new ATOM 0 HG2 ARG A 1 20.069 24.225 11.773 1.00 0.00 H new ATOM 0 HG3 ARG A 1 20.246 25.731 12.650 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.787 25.370 12.575 1.00 0.00 H new ATOM 0 HD3 ARG A 1 22.500 24.013 11.505 1.00 0.00 H new ATOM 0 HE ARG A 1 21.096 26.020 10.251 1.00 0.00 H new ATOM 0 HH11 ARG A 1 24.423 25.834 11.502 1.00 0.00 H new ATOM 0 HH12 ARG A 1 25.034 26.981 10.306 1.00 0.00 H new ATOM 0 HH21 ARG A 1 21.942 27.459 8.776 1.00 0.00 H new ATOM 0 HH22 ARG A 1 23.658 27.881 8.795 1.00 0.00 H new ATOM 25 N SER A 2 19.476 21.560 15.495 1.00 0.00 N ATOM 26 CA SER A 2 19.616 20.668 16.645 1.00 0.00 C ATOM 27 C SER A 2 20.977 20.818 17.331 1.00 0.00 C ATOM 28 O SER A 2 21.107 20.520 18.517 1.00 0.00 O ATOM 29 CB SER A 2 19.436 19.218 16.196 1.00 0.00 C ATOM 30 OG SER A 2 19.433 18.373 17.340 1.00 0.00 O ATOM 0 H SER A 2 19.271 21.089 14.614 1.00 0.00 H new ATOM 0 HA SER A 2 18.846 20.942 17.366 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.502 19.108 15.645 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.241 18.931 15.519 1.00 0.00 H new ATOM 0 HG SER A 2 19.316 17.442 17.058 1.00 0.00 H new ATOM 36 N LEU A 3 21.996 21.246 16.586 1.00 0.00 N ATOM 37 CA LEU A 3 23.337 21.404 17.147 1.00 0.00 C ATOM 38 C LEU A 3 23.365 22.363 18.341 1.00 0.00 C ATOM 39 O LEU A 3 24.260 22.277 19.181 1.00 0.00 O ATOM 40 CB LEU A 3 24.293 21.923 16.068 1.00 0.00 C ATOM 41 CG LEU A 3 24.306 20.966 14.873 1.00 0.00 C ATOM 42 CD1 LEU A 3 25.185 21.551 13.765 1.00 0.00 C ATOM 43 CD2 LEU A 3 24.877 19.611 15.300 1.00 0.00 C ATOM 0 H LEU A 3 21.919 21.488 15.598 1.00 0.00 H new ATOM 0 HA LEU A 3 23.652 20.422 17.500 1.00 0.00 H new ATOM 0 HB2 LEU A 3 23.984 22.917 15.745 1.00 0.00 H new ATOM 0 HB3 LEU A 3 25.298 22.019 16.478 1.00 0.00 H new ATOM 0 HG LEU A 3 23.287 20.833 14.509 1.00 0.00 H new ATOM 0 HD11 LEU A 3 25.196 20.872 12.913 1.00 0.00 H new ATOM 0 HD12 LEU A 3 24.785 22.516 13.455 1.00 0.00 H new ATOM 0 HD13 LEU A 3 26.201 21.682 14.138 1.00 0.00 H new ATOM 0 HD21 LEU A 3 24.884 18.934 14.446 1.00 0.00 H new ATOM 0 HD22 LEU A 3 25.895 19.744 15.666 1.00 0.00 H new ATOM 0 HD23 LEU A 3 24.259 19.189 16.093 1.00 0.00 H new ATOM 55 N LEU A 4 22.415 23.294 18.403 1.00 0.00 N ATOM 56 CA LEU A 4 22.374 24.263 19.500 1.00 0.00 C ATOM 57 C LEU A 4 22.278 23.582 20.870 1.00 0.00 C ATOM 58 O LEU A 4 22.708 24.144 21.877 1.00 0.00 O ATOM 59 CB LEU A 4 21.176 25.208 19.312 1.00 0.00 C ATOM 60 CG LEU A 4 21.503 26.383 18.370 1.00 0.00 C ATOM 61 CD1 LEU A 4 22.537 27.305 19.021 1.00 0.00 C ATOM 62 CD2 LEU A 4 22.040 25.886 17.023 1.00 0.00 C ATOM 0 H LEU A 4 21.670 23.399 17.715 1.00 0.00 H new ATOM 0 HA LEU A 4 23.307 24.826 19.475 1.00 0.00 H new ATOM 0 HB2 LEU A 4 20.332 24.647 18.910 1.00 0.00 H new ATOM 0 HB3 LEU A 4 20.867 25.597 20.282 1.00 0.00 H new ATOM 0 HG LEU A 4 20.579 26.933 18.191 1.00 0.00 H new ATOM 0 HD11 LEU A 4 22.762 28.132 18.348 1.00 0.00 H new ATOM 0 HD12 LEU A 4 22.137 27.697 19.956 1.00 0.00 H new ATOM 0 HD13 LEU A 4 23.449 26.744 19.223 1.00 0.00 H new ATOM 0 HD21 LEU A 4 22.261 26.740 16.382 1.00 0.00 H new ATOM 0 HD22 LEU A 4 22.950 25.309 17.185 1.00 0.00 H new ATOM 0 HD23 LEU A 4 21.291 25.256 16.543 1.00 0.00 H new ATOM 74 N GLU A 5 21.717 22.376 20.907 1.00 0.00 N ATOM 75 CA GLU A 5 21.535 21.656 22.168 1.00 0.00 C ATOM 76 C GLU A 5 22.861 21.167 22.763 1.00 0.00 C ATOM 77 O GLU A 5 22.949 20.938 23.970 1.00 0.00 O ATOM 78 CB GLU A 5 20.592 20.471 21.948 1.00 0.00 C ATOM 79 CG GLU A 5 20.227 19.839 23.299 1.00 0.00 C ATOM 80 CD GLU A 5 19.324 18.612 23.132 1.00 0.00 C ATOM 81 OE1 GLU A 5 18.986 18.264 22.011 1.00 0.00 O ATOM 82 OE2 GLU A 5 18.979 18.030 24.148 1.00 0.00 O ATOM 0 H GLU A 5 21.381 21.877 20.083 1.00 0.00 H new ATOM 0 HA GLU A 5 21.102 22.354 22.885 1.00 0.00 H new ATOM 0 HB2 GLU A 5 19.689 20.803 21.436 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.068 19.730 21.306 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.138 19.550 23.822 1.00 0.00 H new ATOM 0 HG3 GLU A 5 19.723 20.579 23.921 1.00 0.00 H new ATOM 89 N GLY A 6 23.898 21.033 21.936 1.00 0.00 N ATOM 90 CA GLY A 6 25.204 20.599 22.424 1.00 0.00 C ATOM 91 C GLY A 6 25.241 19.103 22.740 1.00 0.00 C ATOM 92 O GLY A 6 26.021 18.668 23.588 1.00 0.00 O ATOM 0 H GLY A 6 23.859 21.217 20.934 1.00 0.00 H new ATOM 0 HA2 GLY A 6 25.963 20.828 21.676 1.00 0.00 H new ATOM 0 HA3 GLY A 6 25.460 21.163 23.321 1.00 0.00 H new ATOM 96 N GLU A 7 24.406 18.314 22.065 1.00 0.00 N ATOM 97 CA GLU A 7 24.373 16.873 22.299 1.00 0.00 C ATOM 98 C GLU A 7 25.759 16.260 22.112 1.00 0.00 C ATOM 99 O GLU A 7 26.533 16.691 21.258 1.00 0.00 O ATOM 100 CB GLU A 7 23.398 16.200 21.329 1.00 0.00 C ATOM 101 CG GLU A 7 21.971 16.699 21.585 1.00 0.00 C ATOM 102 CD GLU A 7 20.953 15.979 20.692 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.354 15.290 19.765 1.00 0.00 O ATOM 104 OE2 GLU A 7 19.772 16.125 20.956 1.00 0.00 O ATOM 0 H GLU A 7 23.749 18.645 21.358 1.00 0.00 H new ATOM 0 HA GLU A 7 24.044 16.710 23.325 1.00 0.00 H new ATOM 0 HB2 GLU A 7 23.688 16.416 20.301 1.00 0.00 H new ATOM 0 HB3 GLU A 7 23.440 15.118 21.451 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.712 16.542 22.632 1.00 0.00 H new ATOM 0 HG3 GLU A 7 21.922 17.772 21.402 1.00 0.00 H new ATOM 111 N ILE A 8 26.060 15.251 22.923 1.00 0.00 N ATOM 112 CA ILE A 8 27.351 14.579 22.855 1.00 0.00 C ATOM 113 C ILE A 8 27.610 14.040 21.443 1.00 0.00 C ATOM 114 O ILE A 8 26.659 13.657 20.759 1.00 0.00 O ATOM 115 CB ILE A 8 27.405 13.427 23.863 1.00 0.00 C ATOM 116 CG1 ILE A 8 26.258 12.448 23.596 1.00 0.00 C ATOM 117 CG2 ILE A 8 27.276 13.984 25.282 1.00 0.00 C ATOM 118 CD1 ILE A 8 26.537 11.129 24.317 1.00 0.00 C ATOM 0 H ILE A 8 25.428 14.882 23.634 1.00 0.00 H new ATOM 0 HA ILE A 8 28.124 15.307 23.100 1.00 0.00 H new ATOM 0 HB ILE A 8 28.356 12.905 23.759 1.00 0.00 H new ATOM 0 HG12 ILE A 8 25.315 12.872 23.942 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.155 12.275 22.525 1.00 0.00 H new ATOM 0 HG21 ILE A 8 27.314 13.164 25.999 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.095 14.676 25.477 1.00 0.00 H new ATOM 0 HG23 ILE A 8 26.326 14.509 25.382 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.721 10.431 24.128 1.00 0.00 H new ATOM 0 HD12 ILE A 8 27.471 10.704 23.949 1.00 0.00 H new ATOM 0 HD13 ILE A 8 26.618 11.310 25.389 1.00 0.00 H new ATOM 130 N PRO A 9 28.845 13.996 20.985 1.00 0.00 N ATOM 131 CA PRO A 9 29.151 13.486 19.612 1.00 0.00 C ATOM 132 C PRO A 9 28.583 12.087 19.390 1.00 0.00 C ATOM 133 O PRO A 9 28.483 11.292 20.324 1.00 0.00 O ATOM 134 CB PRO A 9 30.680 13.473 19.533 1.00 0.00 C ATOM 135 CG PRO A 9 31.142 14.426 20.580 1.00 0.00 C ATOM 136 CD PRO A 9 30.088 14.387 21.684 1.00 0.00 C ATOM 0 HA PRO A 9 28.700 14.111 18.841 1.00 0.00 H new ATOM 0 HB2 PRO A 9 31.073 12.472 19.712 1.00 0.00 H new ATOM 0 HB3 PRO A 9 31.024 13.779 18.545 1.00 0.00 H new ATOM 0 HG2 PRO A 9 32.120 14.138 20.965 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.243 15.432 20.174 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.351 13.669 22.461 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.984 15.357 22.169 1.00 0.00 H new ATOM 144 N PHE A 10 28.212 11.792 18.146 1.00 0.00 N ATOM 145 CA PHE A 10 27.585 10.511 17.821 1.00 0.00 C ATOM 146 C PHE A 10 28.459 9.344 18.294 1.00 0.00 C ATOM 147 O PHE A 10 29.686 9.457 18.291 1.00 0.00 O ATOM 148 CB PHE A 10 27.333 10.388 16.315 1.00 0.00 C ATOM 149 CG PHE A 10 28.501 10.797 15.445 1.00 0.00 C ATOM 150 CD1 PHE A 10 28.630 12.124 15.017 1.00 0.00 C ATOM 151 CD2 PHE A 10 29.452 9.844 15.063 1.00 0.00 C ATOM 152 CE1 PHE A 10 29.709 12.497 14.207 1.00 0.00 C ATOM 153 CE2 PHE A 10 30.532 10.217 14.254 1.00 0.00 C ATOM 154 CZ PHE A 10 30.660 11.543 13.825 1.00 0.00 C ATOM 0 H PHE A 10 28.333 12.418 17.350 1.00 0.00 H new ATOM 0 HA PHE A 10 26.627 10.472 18.340 1.00 0.00 H new ATOM 0 HB2 PHE A 10 27.072 9.355 16.087 1.00 0.00 H new ATOM 0 HB3 PHE A 10 26.470 11.000 16.053 1.00 0.00 H new ATOM 0 HD1 PHE A 10 27.897 12.860 15.312 1.00 0.00 H new ATOM 0 HD2 PHE A 10 29.353 8.820 15.392 1.00 0.00 H new ATOM 0 HE1 PHE A 10 29.808 13.521 13.877 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.266 9.481 13.961 1.00 0.00 H new ATOM 0 HZ PHE A 10 31.492 11.830 13.199 1.00 0.00 H new ATOM 164 N PRO A 11 27.875 8.233 18.693 1.00 0.00 N ATOM 165 CA PRO A 11 28.645 7.164 19.403 1.00 0.00 C ATOM 166 C PRO A 11 29.892 6.710 18.630 1.00 0.00 C ATOM 167 O PRO A 11 29.876 6.676 17.393 1.00 0.00 O ATOM 168 CB PRO A 11 27.654 6.003 19.532 1.00 0.00 C ATOM 169 CG PRO A 11 26.302 6.616 19.430 1.00 0.00 C ATOM 170 CD PRO A 11 26.455 7.847 18.539 1.00 0.00 C ATOM 0 HA PRO A 11 29.019 7.527 20.360 1.00 0.00 H new ATOM 0 HB2 PRO A 11 27.810 5.265 18.745 1.00 0.00 H new ATOM 0 HB3 PRO A 11 27.779 5.485 20.483 1.00 0.00 H new ATOM 0 HG2 PRO A 11 25.588 5.913 19.002 1.00 0.00 H new ATOM 0 HG3 PRO A 11 25.926 6.893 20.415 1.00 0.00 H new ATOM 0 HD2 PRO A 11 26.215 7.619 17.501 1.00 0.00 H new ATOM 0 HD3 PRO A 11 25.788 8.650 18.852 1.00 0.00 H new ATOM 178 N PRO A 12 30.971 6.358 19.308 1.00 0.00 N ATOM 179 CA PRO A 12 32.211 5.922 18.598 1.00 0.00 C ATOM 180 C PRO A 12 31.953 4.731 17.679 1.00 0.00 C ATOM 181 O PRO A 12 32.626 4.578 16.660 1.00 0.00 O ATOM 182 CB PRO A 12 33.194 5.544 19.715 1.00 0.00 C ATOM 183 CG PRO A 12 32.673 6.195 20.949 1.00 0.00 C ATOM 184 CD PRO A 12 31.161 6.307 20.772 1.00 0.00 C ATOM 0 HA PRO A 12 32.596 6.711 17.953 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.250 4.462 19.837 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.201 5.892 19.484 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.918 5.605 21.832 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.122 7.179 21.088 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.644 5.454 21.211 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.768 7.201 21.256 1.00 0.00 H new ATOM 192 N THR A 13 30.979 3.889 18.030 1.00 0.00 N ATOM 193 CA THR A 13 30.651 2.751 17.173 1.00 0.00 C ATOM 194 C THR A 13 30.232 3.220 15.780 1.00 0.00 C ATOM 195 O THR A 13 30.570 2.584 14.777 1.00 0.00 O ATOM 196 CB THR A 13 29.545 1.891 17.797 1.00 0.00 C ATOM 197 OG1 THR A 13 29.132 0.907 16.859 1.00 0.00 O ATOM 198 CG2 THR A 13 28.338 2.750 18.189 1.00 0.00 C ATOM 0 H THR A 13 30.418 3.970 18.878 1.00 0.00 H new ATOM 0 HA THR A 13 31.549 2.140 17.078 1.00 0.00 H new ATOM 0 HB THR A 13 29.940 1.416 18.695 1.00 0.00 H new ATOM 0 HG1 THR A 13 28.426 0.354 17.254 1.00 0.00 H new ATOM 0 HG21 THR A 13 27.568 2.116 18.629 1.00 0.00 H new ATOM 0 HG22 THR A 13 28.647 3.502 18.915 1.00 0.00 H new ATOM 0 HG23 THR A 13 27.939 3.243 17.303 1.00 0.00 H new ATOM 206 N SER A 14 29.541 4.360 15.703 1.00 0.00 N ATOM 207 CA SER A 14 29.219 4.938 14.403 1.00 0.00 C ATOM 208 C SER A 14 30.497 5.292 13.649 1.00 0.00 C ATOM 209 O SER A 14 30.615 5.047 12.443 1.00 0.00 O ATOM 210 CB SER A 14 28.365 6.192 14.587 1.00 0.00 C ATOM 211 OG SER A 14 27.205 5.861 15.339 1.00 0.00 O ATOM 0 H SER A 14 29.202 4.888 16.507 1.00 0.00 H new ATOM 0 HA SER A 14 28.660 4.203 13.824 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.938 6.964 15.100 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.080 6.598 13.616 1.00 0.00 H new ATOM 0 HG SER A 14 26.655 6.663 15.461 1.00 0.00 H new ATOM 217 N ILE A 15 31.476 5.837 14.373 1.00 0.00 N ATOM 218 CA ILE A 15 32.763 6.140 13.750 1.00 0.00 C ATOM 219 C ILE A 15 33.402 4.869 13.188 1.00 0.00 C ATOM 220 O ILE A 15 34.057 4.909 12.144 1.00 0.00 O ATOM 221 CB ILE A 15 33.712 6.796 14.763 1.00 0.00 C ATOM 222 CG1 ILE A 15 33.053 8.045 15.356 1.00 0.00 C ATOM 223 CG2 ILE A 15 35.010 7.211 14.065 1.00 0.00 C ATOM 224 CD1 ILE A 15 33.903 8.570 16.514 1.00 0.00 C ATOM 0 H ILE A 15 31.407 6.072 15.363 1.00 0.00 H new ATOM 0 HA ILE A 15 32.586 6.837 12.931 1.00 0.00 H new ATOM 0 HB ILE A 15 33.930 6.079 15.555 1.00 0.00 H new ATOM 0 HG12 ILE A 15 32.950 8.813 14.590 1.00 0.00 H new ATOM 0 HG13 ILE A 15 32.049 7.807 15.707 1.00 0.00 H new ATOM 0 HG21 ILE A 15 35.680 7.676 14.789 1.00 0.00 H new ATOM 0 HG22 ILE A 15 35.491 6.331 13.639 1.00 0.00 H new ATOM 0 HG23 ILE A 15 34.784 7.922 13.270 1.00 0.00 H new ATOM 0 HD11 ILE A 15 33.434 9.459 16.936 1.00 0.00 H new ATOM 0 HD12 ILE A 15 33.984 7.802 17.284 1.00 0.00 H new ATOM 0 HD13 ILE A 15 34.898 8.824 16.149 1.00 0.00 H new ATOM 236 N LEU A 16 33.189 3.732 13.857 1.00 0.00 N ATOM 237 CA LEU A 16 33.708 2.466 13.345 1.00 0.00 C ATOM 238 C LEU A 16 33.131 2.160 11.966 1.00 0.00 C ATOM 239 O LEU A 16 33.821 1.609 11.105 1.00 0.00 O ATOM 240 CB LEU A 16 33.370 1.323 14.306 1.00 0.00 C ATOM 241 CG LEU A 16 34.088 0.048 13.858 1.00 0.00 C ATOM 242 CD1 LEU A 16 35.581 0.166 14.168 1.00 0.00 C ATOM 243 CD2 LEU A 16 33.509 -1.155 14.605 1.00 0.00 C ATOM 0 H LEU A 16 32.673 3.664 14.734 1.00 0.00 H new ATOM 0 HA LEU A 16 34.791 2.557 13.261 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.672 1.585 15.320 1.00 0.00 H new ATOM 0 HB3 LEU A 16 32.293 1.158 14.327 1.00 0.00 H new ATOM 0 HG LEU A 16 33.948 -0.087 12.786 1.00 0.00 H new ATOM 0 HD11 LEU A 16 36.092 -0.742 13.849 1.00 0.00 H new ATOM 0 HD12 LEU A 16 35.996 1.022 13.636 1.00 0.00 H new ATOM 0 HD13 LEU A 16 35.720 0.303 15.240 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.021 -2.063 14.285 1.00 0.00 H new ATOM 0 HD22 LEU A 16 33.648 -1.019 15.677 1.00 0.00 H new ATOM 0 HD23 LEU A 16 32.445 -1.242 14.385 1.00 0.00 H new ATOM 255 N LEU A 17 31.870 2.537 11.744 1.00 0.00 N ATOM 256 CA LEU A 17 31.290 2.388 10.412 1.00 0.00 C ATOM 257 C LEU A 17 32.081 3.195 9.383 1.00 0.00 C ATOM 258 O LEU A 17 32.276 2.749 8.249 1.00 0.00 O ATOM 259 CB LEU A 17 29.834 2.856 10.421 1.00 0.00 C ATOM 260 CG LEU A 17 29.184 2.552 9.069 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.953 1.045 8.940 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.841 3.279 8.973 1.00 0.00 C ATOM 0 H LEU A 17 31.248 2.936 12.447 1.00 0.00 H new ATOM 0 HA LEU A 17 31.332 1.334 10.137 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.286 2.355 11.219 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.787 3.926 10.625 1.00 0.00 H new ATOM 0 HG LEU A 17 29.841 2.891 8.268 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.490 0.829 7.977 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.908 0.523 9.009 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.296 0.708 9.742 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.378 3.063 8.010 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.186 2.940 9.775 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.001 4.353 9.065 1.00 0.00 H new ATOM 274 N LEU A 18 32.567 4.371 9.791 1.00 0.00 N ATOM 275 CA LEU A 18 33.392 5.171 8.889 1.00 0.00 C ATOM 276 C LEU A 18 34.660 4.418 8.494 1.00 0.00 C ATOM 277 O LEU A 18 35.098 4.476 7.341 1.00 0.00 O ATOM 278 CB LEU A 18 33.772 6.496 9.554 1.00 0.00 C ATOM 279 CG LEU A 18 34.435 7.411 8.524 1.00 0.00 C ATOM 280 CD1 LEU A 18 33.373 7.960 7.568 1.00 0.00 C ATOM 281 CD2 LEU A 18 35.122 8.574 9.242 1.00 0.00 C ATOM 0 H LEU A 18 32.409 4.779 10.712 1.00 0.00 H new ATOM 0 HA LEU A 18 32.809 5.369 7.990 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.884 6.977 9.965 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.452 6.316 10.387 1.00 0.00 H new ATOM 0 HG LEU A 18 35.174 6.844 7.959 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.846 8.612 6.834 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.882 7.133 7.055 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.633 8.527 8.133 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.595 9.226 8.508 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.382 9.140 9.808 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.879 8.185 9.923 1.00 0.00 H new ATOM 293 N LEU A 19 35.227 3.673 9.443 1.00 0.00 N ATOM 294 CA LEU A 19 36.365 2.813 9.125 1.00 0.00 C ATOM 295 C LEU A 19 35.998 1.759 8.083 1.00 0.00 C ATOM 296 O LEU A 19 36.834 1.366 7.270 1.00 0.00 O ATOM 297 CB LEU A 19 36.918 2.141 10.386 1.00 0.00 C ATOM 298 CG LEU A 19 37.822 3.120 11.141 1.00 0.00 C ATOM 299 CD1 LEU A 19 36.973 4.221 11.777 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.582 2.369 12.235 1.00 0.00 C ATOM 0 H LEU A 19 34.925 3.647 10.417 1.00 0.00 H new ATOM 0 HA LEU A 19 37.141 3.451 8.702 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.098 1.820 11.028 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.480 1.247 10.116 1.00 0.00 H new ATOM 0 HG LEU A 19 38.530 3.568 10.444 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.620 4.915 12.313 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.431 4.758 10.999 1.00 0.00 H new ATOM 0 HD13 LEU A 19 36.262 3.776 12.473 1.00 0.00 H new ATOM 0 HD21 LEU A 19 39.226 3.064 12.773 1.00 0.00 H new ATOM 0 HD22 LEU A 19 37.871 1.921 12.929 1.00 0.00 H new ATOM 0 HD23 LEU A 19 39.191 1.586 11.783 1.00 0.00 H new ATOM 312 N ALA A 20 34.740 1.318 8.089 1.00 0.00 N ATOM 313 CA ALA A 20 34.282 0.368 7.080 1.00 0.00 C ATOM 314 C ALA A 20 34.404 0.965 5.682 1.00 0.00 C ATOM 315 O ALA A 20 34.798 0.283 4.733 1.00 0.00 O ATOM 316 CB ALA A 20 32.824 -0.011 7.346 1.00 0.00 C ATOM 0 H ALA A 20 34.033 1.598 8.769 1.00 0.00 H new ATOM 0 HA ALA A 20 34.909 -0.522 7.138 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.489 -0.720 6.589 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.741 -0.467 8.333 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.202 0.883 7.306 1.00 0.00 H new ATOM 322 N CYS A 21 34.096 2.255 5.563 1.00 0.00 N ATOM 323 CA CYS A 21 34.272 2.934 4.283 1.00 0.00 C ATOM 324 C CYS A 21 35.738 2.898 3.860 1.00 0.00 C ATOM 325 O CYS A 21 36.059 2.661 2.689 1.00 0.00 O ATOM 326 CB CYS A 21 33.805 4.386 4.396 1.00 0.00 C ATOM 327 SG CYS A 21 32.036 4.420 4.778 1.00 0.00 S ATOM 0 H CYS A 21 33.732 2.838 6.317 1.00 0.00 H new ATOM 0 HA CYS A 21 33.675 2.419 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.367 4.901 5.176 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.997 4.915 3.463 1.00 0.00 H new ATOM 0 HG CYS A 21 31.637 5.653 4.877 1.00 0.00 H new ATOM 333 N ILE A 22 36.634 3.095 4.828 1.00 0.00 N ATOM 334 CA ILE A 22 38.063 3.018 4.531 1.00 0.00 C ATOM 335 C ILE A 22 38.427 1.634 3.987 1.00 0.00 C ATOM 336 O ILE A 22 39.264 1.512 3.090 1.00 0.00 O ATOM 337 CB ILE A 22 38.878 3.308 5.801 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.494 4.683 6.357 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.376 3.307 5.477 1.00 0.00 C ATOM 340 CD1 ILE A 22 39.169 4.896 7.714 1.00 0.00 C ATOM 0 H ILE A 22 36.404 3.304 5.800 1.00 0.00 H new ATOM 0 HA ILE A 22 38.299 3.764 3.772 1.00 0.00 H new ATOM 0 HB ILE A 22 38.663 2.534 6.538 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.798 5.465 5.662 1.00 0.00 H new ATOM 0 HG13 ILE A 22 37.411 4.754 6.463 1.00 0.00 H new ATOM 0 HG21 ILE A 22 40.945 3.514 6.384 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.662 2.332 5.083 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.588 4.075 4.733 1.00 0.00 H new ATOM 0 HD11 ILE A 22 38.894 5.875 8.107 1.00 0.00 H new ATOM 0 HD12 ILE A 22 38.843 4.121 8.408 1.00 0.00 H new ATOM 0 HD13 ILE A 22 40.251 4.844 7.594 1.00 0.00 H new ATOM 352 N PHE A 23 37.771 0.594 4.504 1.00 0.00 N ATOM 353 CA PHE A 23 38.016 -0.754 4.002 1.00 0.00 C ATOM 354 C PHE A 23 37.691 -0.865 2.517 1.00 0.00 C ATOM 355 O PHE A 23 38.363 -1.597 1.788 1.00 0.00 O ATOM 356 CB PHE A 23 37.179 -1.773 4.778 1.00 0.00 C ATOM 357 CG PHE A 23 37.480 -3.204 4.404 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.768 -3.818 3.367 1.00 0.00 C ATOM 359 CD2 PHE A 23 38.467 -3.918 5.095 1.00 0.00 C ATOM 360 CE1 PHE A 23 37.041 -5.147 3.021 1.00 0.00 C ATOM 361 CE2 PHE A 23 38.740 -5.246 4.747 1.00 0.00 C ATOM 362 CZ PHE A 23 38.028 -5.861 3.711 1.00 0.00 C ATOM 0 H PHE A 23 37.082 0.657 5.253 1.00 0.00 H new ATOM 0 HA PHE A 23 39.076 -0.965 4.143 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.355 -1.639 5.845 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.122 -1.574 4.602 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.008 -3.267 2.834 1.00 0.00 H new ATOM 0 HD2 PHE A 23 39.017 -3.445 5.895 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.490 -5.621 2.222 1.00 0.00 H new ATOM 0 HE2 PHE A 23 39.501 -5.797 5.279 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.240 -6.886 3.444 1.00 0.00 H new ATOM 372 N LEU A 24 36.660 -0.143 2.066 1.00 0.00 N ATOM 373 CA LEU A 24 36.336 -0.145 0.642 1.00 0.00 C ATOM 374 C LEU A 24 37.503 0.379 -0.189 1.00 0.00 C ATOM 375 O LEU A 24 37.800 -0.155 -1.259 1.00 0.00 O ATOM 376 CB LEU A 24 35.099 0.722 0.394 1.00 0.00 C ATOM 377 CG LEU A 24 34.661 0.598 -1.067 1.00 0.00 C ATOM 378 CD1 LEU A 24 34.039 -0.780 -1.302 1.00 0.00 C ATOM 379 CD2 LEU A 24 33.625 1.681 -1.377 1.00 0.00 C ATOM 0 H LEU A 24 36.053 0.433 2.649 1.00 0.00 H new ATOM 0 HA LEU A 24 36.134 -1.173 0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.288 0.412 1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.321 1.763 0.629 1.00 0.00 H new ATOM 0 HG LEU A 24 35.527 0.720 -1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 24 33.728 -0.866 -2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.773 -1.554 -1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 24 33.172 -0.903 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.310 1.596 -2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 24 32.761 1.555 -0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 24 34.065 2.664 -1.210 1.00 0.00 H new ATOM 391 N ILE A 25 38.196 1.393 0.327 1.00 0.00 N ATOM 392 CA ILE A 25 39.429 1.848 -0.321 1.00 0.00 C ATOM 393 C ILE A 25 40.471 0.717 -0.356 1.00 0.00 C ATOM 394 O ILE A 25 41.233 0.599 -1.318 1.00 0.00 O ATOM 395 CB ILE A 25 39.947 3.127 0.377 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.025 4.302 0.011 1.00 0.00 C ATOM 397 CG2 ILE A 25 41.375 3.495 -0.061 1.00 0.00 C ATOM 398 CD1 ILE A 25 37.735 4.275 0.835 1.00 0.00 C ATOM 0 H ILE A 25 37.936 1.905 1.170 1.00 0.00 H new ATOM 0 HA ILE A 25 39.225 2.109 -1.360 1.00 0.00 H new ATOM 0 HB ILE A 25 39.954 2.933 1.450 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.548 5.243 0.181 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.782 4.259 -1.051 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.693 4.400 0.457 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.053 2.678 0.186 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.392 3.668 -1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 25 37.105 5.118 0.552 1.00 0.00 H new ATOM 0 HD12 ILE A 25 37.201 3.344 0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 25 37.979 4.343 1.895 1.00 0.00 H new ATOM 410 N ALA A 26 40.465 -0.145 0.662 1.00 0.00 N ATOM 411 CA ALA A 26 41.434 -1.233 0.718 1.00 0.00 C ATOM 412 C ALA A 26 41.242 -2.211 -0.436 1.00 0.00 C ATOM 413 O ALA A 26 42.186 -2.499 -1.180 1.00 0.00 O ATOM 414 CB ALA A 26 41.299 -1.982 2.044 1.00 0.00 C ATOM 0 H ALA A 26 39.811 -0.111 1.444 1.00 0.00 H new ATOM 0 HA ALA A 26 42.430 -0.797 0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.026 -2.794 2.079 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.482 -1.295 2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.293 -2.392 2.129 1.00 0.00 H new ATOM 420 N ILE A 27 40.019 -2.715 -0.595 1.00 0.00 N ATOM 421 CA ILE A 27 39.755 -3.659 -1.675 1.00 0.00 C ATOM 422 C ILE A 27 40.052 -3.040 -3.041 1.00 0.00 C ATOM 423 O ILE A 27 40.473 -3.745 -3.961 1.00 0.00 O ATOM 424 CB ILE A 27 38.313 -4.179 -1.605 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.131 -5.298 -2.632 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.308 -3.059 -1.882 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.877 -6.109 -2.291 1.00 0.00 C ATOM 0 H ILE A 27 39.216 -2.492 -0.006 1.00 0.00 H new ATOM 0 HA ILE A 27 40.427 -4.508 -1.547 1.00 0.00 H new ATOM 0 HB ILE A 27 38.130 -4.559 -0.600 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.042 -4.876 -3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.006 -5.947 -2.636 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.295 -3.457 -1.826 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.429 -2.270 -1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.483 -2.651 -2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.749 -6.906 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.984 -6.544 -1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.005 -5.455 -2.309 1.00 0.00 H new ATOM 439 N LEU A 28 39.865 -1.722 -3.174 1.00 0.00 N ATOM 440 CA LEU A 28 40.246 -1.048 -4.413 1.00 0.00 C ATOM 441 C LEU A 28 41.740 -1.205 -4.687 1.00 0.00 C ATOM 442 O LEU A 28 42.160 -1.366 -5.837 1.00 0.00 O ATOM 443 CB LEU A 28 39.893 0.440 -4.333 1.00 0.00 C ATOM 444 CG LEU A 28 40.145 1.102 -5.689 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.109 0.606 -6.700 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.028 2.622 -5.546 1.00 0.00 C ATOM 0 H LEU A 28 39.463 -1.117 -2.458 1.00 0.00 H new ATOM 0 HA LEU A 28 39.693 -1.510 -5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.848 0.561 -4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.493 0.925 -3.563 1.00 0.00 H new ATOM 0 HG LEU A 28 41.146 0.845 -6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.289 1.078 -7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.191 -0.476 -6.804 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.109 0.862 -6.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.208 3.093 -6.512 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.028 2.879 -5.197 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.765 2.978 -4.826 1.00 0.00 H new ATOM 458 N ALA A 29 42.543 -1.214 -3.623 1.00 0.00 N ATOM 459 CA ALA A 29 43.973 -1.467 -3.773 1.00 0.00 C ATOM 460 C ALA A 29 44.221 -2.859 -4.343 1.00 0.00 C ATOM 461 O ALA A 29 45.097 -3.052 -5.189 1.00 0.00 O ATOM 462 CB ALA A 29 44.672 -1.335 -2.419 1.00 0.00 C ATOM 0 H ALA A 29 42.234 -1.052 -2.665 1.00 0.00 H new ATOM 0 HA ALA A 29 44.379 -0.730 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.738 -1.525 -2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.525 -0.327 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.251 -2.058 -1.720 1.00 0.00 H new ATOM 468 N ALA A 30 43.417 -3.826 -3.903 1.00 0.00 N ATOM 469 CA ALA A 30 43.536 -5.182 -4.429 1.00 0.00 C ATOM 470 C ALA A 30 43.281 -5.204 -5.934 1.00 0.00 C ATOM 471 O ALA A 30 43.956 -5.920 -6.677 1.00 0.00 O ATOM 472 CB ALA A 30 42.534 -6.102 -3.727 1.00 0.00 C ATOM 0 H ALA A 30 42.691 -3.699 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 30 44.550 -5.534 -4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.628 -7.113 -4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.738 -6.112 -2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.522 -5.737 -3.900 1.00 0.00 H new ATOM 478 N SER A 31 42.326 -4.392 -6.386 1.00 0.00 N ATOM 479 CA SER A 31 42.055 -4.291 -7.816 1.00 0.00 C ATOM 480 C SER A 31 43.288 -3.813 -8.577 1.00 0.00 C ATOM 481 O SER A 31 43.575 -4.291 -9.677 1.00 0.00 O ATOM 482 CB SER A 31 40.902 -3.317 -8.055 1.00 0.00 C ATOM 483 OG SER A 31 39.781 -3.722 -7.282 1.00 0.00 O ATOM 0 H SER A 31 41.738 -3.805 -5.794 1.00 0.00 H new ATOM 0 HA SER A 31 41.786 -5.282 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.202 -2.306 -7.781 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.641 -3.296 -9.113 1.00 0.00 H new ATOM 0 HG SER A 31 39.039 -3.099 -7.431 1.00 0.00 H new ATOM 489 N ALA A 32 44.046 -2.896 -7.974 1.00 0.00 N ATOM 490 CA ALA A 32 45.275 -2.432 -8.604 1.00 0.00 C ATOM 491 C ALA A 32 46.251 -3.589 -8.792 1.00 0.00 C ATOM 492 O ALA A 32 46.908 -3.702 -9.831 1.00 0.00 O ATOM 493 CB ALA A 32 45.927 -1.346 -7.746 1.00 0.00 C ATOM 0 H ALA A 32 43.835 -2.470 -7.071 1.00 0.00 H new ATOM 0 HA ALA A 32 45.025 -2.019 -9.581 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.845 -1.006 -8.225 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.241 -0.506 -7.639 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.161 -1.751 -6.762 1.00 0.00 H new ATOM 499 N LEU A 33 46.330 -4.465 -7.788 1.00 0.00 N ATOM 500 CA LEU A 33 47.215 -5.619 -7.894 1.00 0.00 C ATOM 501 C LEU A 33 46.829 -6.497 -9.082 1.00 0.00 C ATOM 502 O LEU A 33 47.695 -7.036 -9.772 1.00 0.00 O ATOM 503 CB LEU A 33 47.152 -6.447 -6.607 1.00 0.00 C ATOM 504 CG LEU A 33 47.535 -5.577 -5.407 1.00 0.00 C ATOM 505 CD1 LEU A 33 47.363 -6.383 -4.118 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.997 -5.139 -5.532 1.00 0.00 C ATOM 0 H LEU A 33 45.806 -4.399 -6.916 1.00 0.00 H new ATOM 0 HA LEU A 33 48.231 -5.253 -8.046 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.147 -6.847 -6.471 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.828 -7.299 -6.679 1.00 0.00 H new ATOM 0 HG LEU A 33 46.891 -4.698 -5.382 1.00 0.00 H new ATOM 0 HD11 LEU A 33 47.636 -5.764 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 33 46.324 -6.698 -4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.007 -7.262 -4.150 1.00 0.00 H new ATOM 0 HD21 LEU A 33 49.266 -4.520 -4.676 1.00 0.00 H new ATOM 0 HD22 LEU A 33 49.639 -6.019 -5.559 1.00 0.00 H new ATOM 0 HD23 LEU A 33 49.128 -4.566 -6.450 1.00 0.00 H new ATOM 518 N TRP A 34 45.524 -6.615 -9.344 1.00 0.00 N ATOM 519 CA TRP A 34 45.078 -7.320 -10.548 1.00 0.00 C ATOM 520 C TRP A 34 45.609 -6.652 -11.817 1.00 0.00 C ATOM 521 O TRP A 34 45.897 -7.326 -12.809 1.00 0.00 O ATOM 522 CB TRP A 34 43.550 -7.403 -10.598 1.00 0.00 C ATOM 523 CG TRP A 34 42.970 -8.340 -9.585 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.945 -8.042 -8.753 1.00 0.00 C ATOM 525 CD2 TRP A 34 43.357 -9.712 -9.278 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.678 -9.140 -7.958 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.521 -10.195 -8.242 1.00 0.00 C ATOM 528 CE3 TRP A 34 44.341 -10.576 -9.792 1.00 0.00 C ATOM 529 CZ2 TRP A 34 42.658 -11.490 -7.734 1.00 0.00 C ATOM 530 CZ3 TRP A 34 44.481 -11.877 -9.284 1.00 0.00 C ATOM 531 CH2 TRP A 34 43.642 -12.333 -8.258 1.00 0.00 C ATOM 0 H TRP A 34 44.777 -6.243 -8.757 1.00 0.00 H new ATOM 0 HA TRP A 34 45.483 -8.331 -10.501 1.00 0.00 H new ATOM 0 HB2 TRP A 34 43.135 -6.408 -10.441 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.244 -7.722 -11.594 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.421 -7.099 -8.716 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.947 -9.167 -7.248 1.00 0.00 H new ATOM 0 HE3 TRP A 34 44.993 -10.236 -10.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.009 -11.836 -6.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 45.240 -12.531 -9.686 1.00 0.00 H new ATOM 0 HH2 TRP A 34 43.756 -13.335 -7.872 1.00 0.00 H new ATOM 542 N ALA A 35 45.788 -5.331 -11.770 1.00 0.00 N ATOM 543 CA ALA A 35 46.391 -4.624 -12.896 1.00 0.00 C ATOM 544 C ALA A 35 47.804 -5.138 -13.157 1.00 0.00 C ATOM 545 O ALA A 35 48.225 -5.265 -14.307 1.00 0.00 O ATOM 546 CB ALA A 35 46.436 -3.122 -12.607 1.00 0.00 C ATOM 0 H ALA A 35 45.529 -4.740 -10.980 1.00 0.00 H new ATOM 0 HA ALA A 35 45.782 -4.804 -13.782 1.00 0.00 H new ATOM 0 HB1 ALA A 35 46.887 -2.602 -13.452 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.423 -2.751 -12.452 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.030 -2.942 -11.711 1.00 0.00 H new ATOM 552 N ALA A 36 48.530 -5.432 -12.081 1.00 0.00 N ATOM 553 CA ALA A 36 49.833 -6.077 -12.212 1.00 0.00 C ATOM 554 C ALA A 36 49.711 -7.452 -12.869 1.00 0.00 C ATOM 555 O ALA A 36 50.586 -7.866 -13.630 1.00 0.00 O ATOM 556 CB ALA A 36 50.478 -6.227 -10.833 1.00 0.00 C ATOM 0 H ALA A 36 48.243 -5.237 -11.122 1.00 0.00 H new ATOM 0 HA ALA A 36 50.456 -5.448 -12.848 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.450 -6.709 -10.937 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.607 -5.243 -10.383 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.837 -6.836 -10.196 1.00 0.00 H new ATOM 562 N ALA A 37 48.625 -8.162 -12.563 1.00 0.00 N ATOM 563 CA ALA A 37 48.355 -9.453 -13.192 1.00 0.00 C ATOM 564 C ALA A 37 48.221 -9.340 -14.712 1.00 0.00 C ATOM 565 O ALA A 37 48.522 -10.288 -15.437 1.00 0.00 O ATOM 566 CB ALA A 37 47.070 -10.050 -12.615 1.00 0.00 C ATOM 0 H ALA A 37 47.921 -7.866 -11.886 1.00 0.00 H new ATOM 0 HA ALA A 37 49.205 -10.102 -12.979 1.00 0.00 H new ATOM 0 HB1 ALA A 37 46.872 -11.013 -13.087 1.00 0.00 H new ATOM 0 HB2 ALA A 37 47.184 -10.189 -11.540 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.237 -9.374 -12.807 1.00 0.00 H new ATOM 572 N TRP A 38 47.748 -8.191 -15.188 1.00 0.00 N ATOM 573 CA TRP A 38 47.633 -7.955 -16.627 1.00 0.00 C ATOM 574 C TRP A 38 48.972 -8.119 -17.355 1.00 0.00 C ATOM 575 O TRP A 38 48.997 -8.423 -18.547 1.00 0.00 O ATOM 576 CB TRP A 38 47.095 -6.545 -16.875 1.00 0.00 C ATOM 577 CG TRP A 38 46.580 -6.339 -18.264 1.00 0.00 C ATOM 578 CD1 TRP A 38 47.265 -5.752 -19.271 1.00 0.00 C ATOM 579 CD2 TRP A 38 45.281 -6.709 -18.815 1.00 0.00 C ATOM 580 NE1 TRP A 38 46.474 -5.737 -20.404 1.00 0.00 N ATOM 581 CE2 TRP A 38 45.241 -6.316 -20.175 1.00 0.00 C ATOM 582 CE3 TRP A 38 44.148 -7.340 -18.274 1.00 0.00 C ATOM 583 CZ2 TRP A 38 44.114 -6.542 -20.968 1.00 0.00 C ATOM 584 CZ3 TRP A 38 43.014 -7.569 -19.067 1.00 0.00 C ATOM 585 CH2 TRP A 38 42.995 -7.172 -20.411 1.00 0.00 C ATOM 0 H TRP A 38 47.440 -7.413 -14.604 1.00 0.00 H new ATOM 0 HA TRP A 38 46.946 -8.703 -17.024 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.294 -6.340 -16.165 1.00 0.00 H new ATOM 0 HB3 TRP A 38 47.887 -5.823 -16.679 1.00 0.00 H new ATOM 0 HD1 TRP A 38 48.268 -5.358 -19.201 1.00 0.00 H new ATOM 0 HE1 TRP A 38 46.765 -5.346 -21.300 1.00 0.00 H new ATOM 0 HE3 TRP A 38 44.150 -7.651 -17.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 44.106 -6.233 -22.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 42.149 -8.055 -18.639 1.00 0.00 H new ATOM 0 HH2 TRP A 38 42.119 -7.352 -21.016 1.00 0.00 H new ATOM 596 N HIS A 39 50.083 -7.924 -16.645 1.00 0.00 N ATOM 597 CA HIS A 39 51.407 -8.050 -17.254 1.00 0.00 C ATOM 598 C HIS A 39 51.630 -9.428 -17.888 1.00 0.00 C ATOM 599 O HIS A 39 52.443 -9.567 -18.801 1.00 0.00 O ATOM 600 CB HIS A 39 52.487 -7.797 -16.202 1.00 0.00 C ATOM 601 CG HIS A 39 53.882 -7.789 -16.766 1.00 0.00 C ATOM 602 ND1 HIS A 39 54.312 -6.824 -17.662 1.00 0.00 N ATOM 603 CD2 HIS A 39 54.956 -8.625 -16.570 1.00 0.00 C ATOM 604 CE1 HIS A 39 55.592 -7.098 -17.970 1.00 0.00 C ATOM 605 NE2 HIS A 39 56.035 -8.185 -17.332 1.00 0.00 N ATOM 0 H HIS A 39 50.093 -7.680 -15.655 1.00 0.00 H new ATOM 0 HA HIS A 39 51.468 -7.306 -18.048 1.00 0.00 H new ATOM 0 HB2 HIS A 39 52.294 -6.840 -15.717 1.00 0.00 H new ATOM 0 HB3 HIS A 39 52.419 -8.565 -15.431 1.00 0.00 H new ATOM 0 HD2 HIS A 39 54.962 -9.490 -15.924 1.00 0.00 H new ATOM 0 HE1 HIS A 39 56.190 -6.510 -18.651 1.00 0.00 H new ATOM 0 HE2 HIS A 39 56.964 -8.603 -17.391 1.00 0.00 H new ATOM 613 N GLY A 40 50.913 -10.443 -17.409 1.00 0.00 N ATOM 614 CA GLY A 40 51.081 -11.801 -17.914 1.00 0.00 C ATOM 615 C GLY A 40 52.145 -12.549 -17.119 1.00 0.00 C ATOM 616 O GLY A 40 52.937 -11.943 -16.398 1.00 0.00 O ATOM 0 H GLY A 40 50.212 -10.349 -16.674 1.00 0.00 H new ATOM 0 HA2 GLY A 40 50.133 -12.336 -17.853 1.00 0.00 H new ATOM 0 HA3 GLY A 40 51.363 -11.770 -18.967 1.00 0.00 H new ATOM 620 N GLN A 41 52.155 -13.871 -17.258 1.00 0.00 N ATOM 621 CA GLN A 41 53.091 -14.705 -16.510 1.00 0.00 C ATOM 622 C GLN A 41 54.531 -14.274 -16.790 1.00 0.00 C ATOM 623 O GLN A 41 54.861 -13.870 -17.905 1.00 0.00 O ATOM 624 CB GLN A 41 52.883 -16.173 -16.894 1.00 0.00 C ATOM 625 CG GLN A 41 51.447 -16.585 -16.560 1.00 0.00 C ATOM 626 CD GLN A 41 51.182 -18.021 -17.005 1.00 0.00 C ATOM 627 OE1 GLN A 41 51.921 -18.575 -17.821 1.00 0.00 O ATOM 628 NE2 GLN A 41 50.159 -18.664 -16.512 1.00 0.00 N ATOM 0 H GLN A 41 51.530 -14.386 -17.878 1.00 0.00 H new ATOM 0 HA GLN A 41 52.905 -14.586 -15.443 1.00 0.00 H new ATOM 0 HB2 GLN A 41 53.076 -16.313 -17.958 1.00 0.00 H new ATOM 0 HB3 GLN A 41 53.589 -16.805 -16.356 1.00 0.00 H new ATOM 0 HG2 GLN A 41 51.277 -16.494 -15.487 1.00 0.00 H new ATOM 0 HG3 GLN A 41 50.746 -15.911 -17.052 1.00 0.00 H new ATOM 0 HE21 GLN A 41 49.547 -18.207 -15.837 1.00 0.00 H new ATOM 0 HE22 GLN A 41 49.972 -19.624 -16.802 1.00 0.00 H new ATOM 637 N LYS A 42 55.384 -14.362 -15.772 1.00 0.00 N ATOM 638 CA LYS A 42 56.756 -13.864 -15.881 1.00 0.00 C ATOM 639 C LYS A 42 57.578 -14.468 -17.033 1.00 0.00 C ATOM 640 O LYS A 42 58.466 -13.777 -17.539 1.00 0.00 O ATOM 641 CB LYS A 42 57.488 -14.132 -14.563 1.00 0.00 C ATOM 642 CG LYS A 42 58.730 -13.244 -14.471 1.00 0.00 C ATOM 643 CD LYS A 42 58.326 -11.840 -14.011 1.00 0.00 C ATOM 644 CE LYS A 42 58.246 -11.803 -12.483 1.00 0.00 C ATOM 645 NZ LYS A 42 58.463 -10.407 -12.009 1.00 0.00 N ATOM 0 H LYS A 42 55.153 -14.771 -14.867 1.00 0.00 H new ATOM 0 HA LYS A 42 56.668 -12.800 -16.100 1.00 0.00 H new ATOM 0 HB2 LYS A 42 56.825 -13.934 -13.721 1.00 0.00 H new ATOM 0 HB3 LYS A 42 57.775 -15.182 -14.503 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.446 -13.675 -13.771 1.00 0.00 H new ATOM 0 HG3 LYS A 42 59.224 -13.191 -15.441 1.00 0.00 H new ATOM 0 HD2 LYS A 42 59.052 -11.108 -14.365 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.363 -11.568 -14.442 1.00 0.00 H new ATOM 0 HE2 LYS A 42 57.273 -12.165 -12.150 1.00 0.00 H new ATOM 0 HE3 LYS A 42 58.997 -12.466 -12.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 58.409 -10.381 -10.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 59.401 -10.078 -12.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.731 -9.787 -12.410 1.00 0.00 H new ATOM 659 N PRO A 43 57.347 -15.692 -17.473 1.00 0.00 N ATOM 660 CA PRO A 43 57.976 -16.190 -18.737 1.00 0.00 C ATOM 661 C PRO A 43 57.659 -15.295 -19.930 1.00 0.00 C ATOM 662 O PRO A 43 56.565 -14.740 -20.030 1.00 0.00 O ATOM 663 CB PRO A 43 57.383 -17.587 -18.934 1.00 0.00 C ATOM 664 CG PRO A 43 57.021 -18.048 -17.566 1.00 0.00 C ATOM 665 CD PRO A 43 56.659 -16.795 -16.773 1.00 0.00 C ATOM 0 HA PRO A 43 59.064 -16.197 -18.665 1.00 0.00 H new ATOM 0 HB2 PRO A 43 56.509 -17.557 -19.584 1.00 0.00 H new ATOM 0 HB3 PRO A 43 58.103 -18.260 -19.399 1.00 0.00 H new ATOM 0 HG2 PRO A 43 56.182 -18.743 -17.599 1.00 0.00 H new ATOM 0 HG3 PRO A 43 57.854 -18.576 -17.101 1.00 0.00 H new ATOM 0 HD2 PRO A 43 55.581 -16.638 -16.752 1.00 0.00 H new ATOM 0 HD3 PRO A 43 56.990 -16.873 -15.737 1.00 0.00 H new ATOM 673 N GLY A 44 58.624 -15.160 -20.835 1.00 0.00 N ATOM 674 CA GLY A 44 58.429 -14.348 -22.030 1.00 0.00 C ATOM 675 C GLY A 44 57.223 -14.834 -22.826 1.00 0.00 C ATOM 676 O GLY A 44 56.948 -16.032 -22.887 1.00 0.00 O ATOM 0 H GLY A 44 59.542 -15.599 -20.764 1.00 0.00 H new ATOM 0 HA2 GLY A 44 58.287 -13.305 -21.747 1.00 0.00 H new ATOM 0 HA3 GLY A 44 59.322 -14.390 -22.653 1.00 0.00 H new ATOM 680 N THR A 45 56.508 -13.896 -23.439 1.00 0.00 N ATOM 681 CA THR A 45 55.336 -14.241 -24.237 1.00 0.00 C ATOM 682 C THR A 45 55.709 -15.225 -25.343 1.00 0.00 C ATOM 683 O THR A 45 56.808 -15.167 -25.893 1.00 0.00 O ATOM 684 CB THR A 45 54.737 -12.977 -24.857 1.00 0.00 C ATOM 685 OG1 THR A 45 55.696 -12.374 -25.715 1.00 0.00 O ATOM 686 CG2 THR A 45 54.352 -11.995 -23.749 1.00 0.00 C ATOM 0 H THR A 45 56.717 -12.898 -23.400 1.00 0.00 H new ATOM 0 HA THR A 45 54.600 -14.710 -23.583 1.00 0.00 H new ATOM 0 HB THR A 45 53.848 -13.239 -25.431 1.00 0.00 H new ATOM 0 HG1 THR A 45 55.314 -11.565 -26.115 1.00 0.00 H new ATOM 0 HG21 THR A 45 53.926 -11.095 -24.192 1.00 0.00 H new ATOM 0 HG22 THR A 45 53.617 -12.459 -23.091 1.00 0.00 H new ATOM 0 HG23 THR A 45 55.239 -11.730 -23.173 1.00 0.00 H new ATOM 694 N HIS A 46 54.786 -16.128 -25.662 1.00 0.00 N ATOM 695 CA HIS A 46 55.024 -17.118 -26.707 1.00 0.00 C ATOM 696 C HIS A 46 54.288 -16.733 -27.987 1.00 0.00 C ATOM 697 O HIS A 46 54.830 -16.972 -29.053 1.00 0.00 O ATOM 698 CB HIS A 46 54.550 -18.495 -26.241 1.00 0.00 C ATOM 699 CG HIS A 46 53.074 -18.557 -25.955 1.00 0.00 C ATOM 700 ND1 HIS A 46 52.128 -18.637 -26.964 1.00 0.00 N ATOM 701 CD2 HIS A 46 52.366 -18.552 -24.777 1.00 0.00 C ATOM 702 CE1 HIS A 46 50.916 -18.676 -26.383 1.00 0.00 C ATOM 703 NE2 HIS A 46 51.003 -18.629 -25.051 1.00 0.00 N ATOM 704 OXT HIS A 46 53.195 -16.203 -27.881 1.00 0.00 O ATOM 0 H HIS A 46 53.872 -16.195 -25.215 1.00 0.00 H new ATOM 0 HA HIS A 46 56.094 -17.152 -26.911 1.00 0.00 H new ATOM 0 HB2 HIS A 46 54.795 -19.233 -27.005 1.00 0.00 H new ATOM 0 HB3 HIS A 46 55.098 -18.774 -25.341 1.00 0.00 H new ATOM 0 HD2 HIS A 46 52.800 -18.497 -23.790 1.00 0.00 H new ATOM 0 HE1 HIS A 46 49.985 -18.738 -26.927 1.00 0.00 H new ATOM 0 HE2 HIS A 46 50.236 -18.646 -24.379 1.00 0.00 H new TER 712 HIS A 46