USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 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+ -118:sc= -0.597 (180deg=-0.721) 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 71:sc= 0.0271 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -2.98 K(o=-3,f=-3.8!) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1!) 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) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 18.929 21.698 -3.703 1.00 0.00 N ATOM 2 CA ARG A 1 19.823 21.767 -4.895 1.00 0.00 C ATOM 3 C ARG A 1 19.938 20.391 -5.547 1.00 0.00 C ATOM 4 O ARG A 1 19.960 20.277 -6.772 1.00 0.00 O ATOM 5 CB ARG A 1 21.205 22.282 -4.471 1.00 0.00 C ATOM 6 CG ARG A 1 21.850 21.322 -3.466 1.00 0.00 C ATOM 7 CD ARG A 1 23.146 21.937 -2.935 1.00 0.00 C ATOM 8 NE ARG A 1 24.063 22.226 -4.041 1.00 0.00 N ATOM 9 CZ ARG A 1 24.922 21.326 -4.545 1.00 0.00 C ATOM 10 NH1 ARG A 1 25.010 20.104 -4.078 1.00 0.00 N ATOM 11 NH2 ARG A 1 25.698 21.681 -5.534 1.00 0.00 N ATOM 0 H1 ARG A 1 18.103 22.312 -3.853 1.00 0.00 H new ATOM 0 H2 ARG A 1 18.611 20.718 -3.564 1.00 0.00 H new ATOM 0 H3 ARG A 1 19.449 22.016 -2.860 1.00 0.00 H new ATOM 0 HA ARG A 1 19.399 22.456 -5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 1 21.846 22.385 -5.347 1.00 0.00 H new ATOM 0 HB3 ARG A 1 21.110 23.273 -4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 1 21.164 21.125 -2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 1 22.058 20.364 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.924 22.854 -2.389 1.00 0.00 H new ATOM 0 HD3 ARG A 1 23.619 21.253 -2.231 1.00 0.00 H new ATOM 0 HE ARG A 1 24.048 23.161 -4.449 1.00 0.00 H new ATOM 0 HH11 ARG A 1 24.413 19.809 -3.305 1.00 0.00 H new ATOM 0 HH12 ARG A 1 25.675 19.448 -4.487 1.00 0.00 H new ATOM 0 HH21 ARG A 1 25.645 22.628 -5.910 1.00 0.00 H new ATOM 0 HH22 ARG A 1 26.357 21.011 -5.931 1.00 0.00 H new ATOM 25 N SER A 2 20.011 19.347 -4.726 1.00 0.00 N ATOM 26 CA SER A 2 20.129 17.986 -5.244 1.00 0.00 C ATOM 27 C SER A 2 18.961 17.623 -6.165 1.00 0.00 C ATOM 28 O SER A 2 19.120 16.814 -7.079 1.00 0.00 O ATOM 29 CB SER A 2 20.183 16.995 -4.082 1.00 0.00 C ATOM 30 OG SER A 2 18.925 16.982 -3.421 1.00 0.00 O ATOM 0 H SER A 2 19.991 19.415 -3.708 1.00 0.00 H new ATOM 0 HA SER A 2 21.048 17.934 -5.828 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.425 15.998 -4.450 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.971 17.277 -3.384 1.00 0.00 H new ATOM 0 HG SER A 2 18.954 16.346 -2.676 1.00 0.00 H new ATOM 36 N LEU A 3 17.792 18.216 -5.928 1.00 0.00 N ATOM 37 CA LEU A 3 16.625 17.943 -6.760 1.00 0.00 C ATOM 38 C LEU A 3 16.885 18.333 -8.213 1.00 0.00 C ATOM 39 O LEU A 3 16.448 17.645 -9.135 1.00 0.00 O ATOM 40 CB LEU A 3 15.415 18.717 -6.231 1.00 0.00 C ATOM 41 CG LEU A 3 15.142 18.325 -4.776 1.00 0.00 C ATOM 42 CD1 LEU A 3 14.008 19.189 -4.220 1.00 0.00 C ATOM 43 CD2 LEU A 3 14.729 16.852 -4.708 1.00 0.00 C ATOM 0 H LEU A 3 17.630 18.883 -5.173 1.00 0.00 H new ATOM 0 HA LEU A 3 16.422 16.873 -6.720 1.00 0.00 H new ATOM 0 HB2 LEU A 3 15.600 19.789 -6.300 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.540 18.504 -6.845 1.00 0.00 H new ATOM 0 HG LEU A 3 16.046 18.478 -4.187 1.00 0.00 H new ATOM 0 HD11 LEU A 3 13.813 18.911 -3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.295 20.240 -4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.107 19.033 -4.814 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.535 16.576 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.826 16.700 -5.299 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.531 16.230 -5.105 1.00 0.00 H new ATOM 55 N LEU A 4 17.598 19.437 -8.414 1.00 0.00 N ATOM 56 CA LEU A 4 17.918 19.895 -9.762 1.00 0.00 C ATOM 57 C LEU A 4 18.711 18.831 -10.518 1.00 0.00 C ATOM 58 O LEU A 4 18.476 18.595 -11.704 1.00 0.00 O ATOM 59 CB LEU A 4 18.727 21.193 -9.684 1.00 0.00 C ATOM 60 CG LEU A 4 18.859 21.821 -11.080 1.00 0.00 C ATOM 61 CD1 LEU A 4 18.984 23.343 -10.954 1.00 0.00 C ATOM 62 CD2 LEU A 4 20.104 21.268 -11.784 1.00 0.00 C ATOM 0 H LEU A 4 17.963 20.027 -7.667 1.00 0.00 H new ATOM 0 HA LEU A 4 16.988 20.078 -10.301 1.00 0.00 H new ATOM 0 HB2 LEU A 4 18.239 21.894 -9.007 1.00 0.00 H new ATOM 0 HB3 LEU A 4 19.716 20.989 -9.274 1.00 0.00 H new ATOM 0 HG LEU A 4 17.972 21.575 -11.664 1.00 0.00 H new ATOM 0 HD11 LEU A 4 19.077 23.784 -11.947 1.00 0.00 H new ATOM 0 HD12 LEU A 4 18.097 23.741 -10.462 1.00 0.00 H new ATOM 0 HD13 LEU A 4 19.867 23.588 -10.364 1.00 0.00 H new ATOM 0 HD21 LEU A 4 20.192 21.717 -12.773 1.00 0.00 H new ATOM 0 HD22 LEU A 4 20.991 21.507 -11.197 1.00 0.00 H new ATOM 0 HD23 LEU A 4 20.016 20.186 -11.883 1.00 0.00 H new ATOM 74 N GLU A 5 19.627 18.169 -9.819 1.00 0.00 N ATOM 75 CA GLU A 5 20.450 17.133 -10.435 1.00 0.00 C ATOM 76 C GLU A 5 19.594 15.994 -10.991 1.00 0.00 C ATOM 77 O GLU A 5 19.940 15.389 -12.006 1.00 0.00 O ATOM 78 CB GLU A 5 21.436 16.572 -9.407 1.00 0.00 C ATOM 79 CG GLU A 5 22.411 17.671 -8.972 1.00 0.00 C ATOM 80 CD GLU A 5 23.236 18.148 -10.163 1.00 0.00 C ATOM 81 OE1 GLU A 5 22.802 19.076 -10.825 1.00 0.00 O ATOM 82 OE2 GLU A 5 24.290 17.579 -10.394 1.00 0.00 O ATOM 0 H GLU A 5 19.818 18.330 -8.830 1.00 0.00 H new ATOM 0 HA GLU A 5 20.994 17.588 -11.263 1.00 0.00 H new ATOM 0 HB2 GLU A 5 20.895 16.189 -8.542 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.986 15.734 -9.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.859 18.508 -8.545 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.071 17.293 -8.192 1.00 0.00 H new ATOM 89 N GLY A 6 18.477 15.701 -10.327 1.00 0.00 N ATOM 90 CA GLY A 6 17.598 14.625 -10.769 1.00 0.00 C ATOM 91 C GLY A 6 18.094 13.274 -10.266 1.00 0.00 C ATOM 92 O GLY A 6 18.061 12.280 -10.993 1.00 0.00 O ATOM 0 H GLY A 6 18.163 16.190 -9.489 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.586 14.804 -10.405 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.548 14.616 -11.858 1.00 0.00 H new ATOM 96 N GLU A 7 18.552 13.246 -9.019 1.00 0.00 N ATOM 97 CA GLU A 7 19.060 12.014 -8.427 1.00 0.00 C ATOM 98 C GLU A 7 17.915 11.053 -8.121 1.00 0.00 C ATOM 99 O GLU A 7 16.829 11.472 -7.720 1.00 0.00 O ATOM 100 CB GLU A 7 19.823 12.328 -7.140 1.00 0.00 C ATOM 101 CG GLU A 7 20.508 11.057 -6.626 1.00 0.00 C ATOM 102 CD GLU A 7 21.215 11.288 -5.284 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.152 12.389 -4.756 1.00 0.00 O ATOM 104 OE2 GLU A 7 21.817 10.345 -4.799 1.00 0.00 O ATOM 0 H GLU A 7 18.582 14.057 -8.402 1.00 0.00 H new ATOM 0 HA GLU A 7 19.734 11.542 -9.142 1.00 0.00 H new ATOM 0 HB2 GLU A 7 20.566 13.104 -7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.139 12.715 -6.385 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.767 10.266 -6.514 1.00 0.00 H new ATOM 0 HG3 GLU A 7 21.233 10.712 -7.363 1.00 0.00 H new ATOM 111 N ILE A 8 18.168 9.763 -8.313 1.00 0.00 N ATOM 112 CA ILE A 8 17.155 8.745 -8.060 1.00 0.00 C ATOM 113 C ILE A 8 17.391 8.091 -6.696 1.00 0.00 C ATOM 114 O ILE A 8 18.516 8.120 -6.197 1.00 0.00 O ATOM 115 CB ILE A 8 17.198 7.681 -9.160 1.00 0.00 C ATOM 116 CG1 ILE A 8 18.594 7.053 -9.217 1.00 0.00 C ATOM 117 CG2 ILE A 8 16.880 8.329 -10.509 1.00 0.00 C ATOM 118 CD1 ILE A 8 18.578 5.857 -10.171 1.00 0.00 C ATOM 0 H ILE A 8 19.062 9.398 -8.642 1.00 0.00 H new ATOM 0 HA ILE A 8 16.174 9.220 -8.059 1.00 0.00 H new ATOM 0 HB ILE A 8 16.461 6.908 -8.941 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.322 7.791 -9.554 1.00 0.00 H new ATOM 0 HG13 ILE A 8 18.901 6.733 -8.221 1.00 0.00 H new ATOM 0 HG21 ILE A 8 16.911 7.572 -11.293 1.00 0.00 H new ATOM 0 HG22 ILE A 8 15.886 8.774 -10.473 1.00 0.00 H new ATOM 0 HG23 ILE A 8 17.617 9.103 -10.724 1.00 0.00 H new ATOM 0 HD11 ILE A 8 19.572 5.410 -10.211 1.00 0.00 H new ATOM 0 HD12 ILE A 8 17.862 5.117 -9.815 1.00 0.00 H new ATOM 0 HD13 ILE A 8 18.289 6.191 -11.168 1.00 0.00 H new ATOM 130 N PRO A 9 16.378 7.516 -6.081 1.00 0.00 N ATOM 131 CA PRO A 9 16.556 6.837 -4.760 1.00 0.00 C ATOM 132 C PRO A 9 17.620 5.744 -4.827 1.00 0.00 C ATOM 133 O PRO A 9 17.327 4.596 -5.161 1.00 0.00 O ATOM 134 CB PRO A 9 15.175 6.253 -4.428 1.00 0.00 C ATOM 135 CG PRO A 9 14.400 6.284 -5.700 1.00 0.00 C ATOM 136 CD PRO A 9 14.971 7.436 -6.523 1.00 0.00 C ATOM 0 HA PRO A 9 16.903 7.530 -3.993 1.00 0.00 H new ATOM 0 HB2 PRO A 9 15.263 5.235 -4.049 1.00 0.00 H new ATOM 0 HB3 PRO A 9 14.679 6.839 -3.654 1.00 0.00 H new ATOM 0 HG2 PRO A 9 14.495 5.339 -6.236 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.338 6.435 -5.505 1.00 0.00 H new ATOM 0 HD2 PRO A 9 14.898 7.239 -7.593 1.00 0.00 H new ATOM 0 HD3 PRO A 9 14.438 8.367 -6.333 1.00 0.00 H new ATOM 144 N PHE A 10 18.856 6.113 -4.508 1.00 0.00 N ATOM 145 CA PHE A 10 19.964 5.166 -4.548 1.00 0.00 C ATOM 146 C PHE A 10 19.728 4.012 -3.572 1.00 0.00 C ATOM 147 O PHE A 10 18.865 4.115 -2.699 1.00 0.00 O ATOM 148 CB PHE A 10 21.270 5.879 -4.191 1.00 0.00 C ATOM 149 CG PHE A 10 21.234 6.557 -2.842 1.00 0.00 C ATOM 150 CD1 PHE A 10 20.795 7.882 -2.737 1.00 0.00 C ATOM 151 CD2 PHE A 10 21.639 5.861 -1.696 1.00 0.00 C ATOM 152 CE1 PHE A 10 20.761 8.512 -1.487 1.00 0.00 C ATOM 153 CE2 PHE A 10 21.605 6.491 -0.447 1.00 0.00 C ATOM 154 CZ PHE A 10 21.166 7.817 -0.342 1.00 0.00 C ATOM 0 H PHE A 10 19.115 7.057 -4.220 1.00 0.00 H new ATOM 0 HA PHE A 10 20.032 4.760 -5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.085 5.156 -4.204 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.491 6.622 -4.957 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.482 8.419 -3.621 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.977 4.839 -1.776 1.00 0.00 H new ATOM 0 HE1 PHE A 10 20.422 9.534 -1.407 1.00 0.00 H new ATOM 0 HE2 PHE A 10 21.917 5.954 0.437 1.00 0.00 H new ATOM 0 HZ PHE A 10 21.140 8.303 0.622 1.00 0.00 H new ATOM 164 N PRO A 11 20.459 2.923 -3.687 1.00 0.00 N ATOM 165 CA PRO A 11 20.289 1.763 -2.770 1.00 0.00 C ATOM 166 C PRO A 11 21.149 1.913 -1.505 1.00 0.00 C ATOM 167 O PRO A 11 22.374 1.785 -1.595 1.00 0.00 O ATOM 168 CB PRO A 11 20.753 0.564 -3.613 1.00 0.00 C ATOM 169 CG PRO A 11 21.514 1.111 -4.779 1.00 0.00 C ATOM 170 CD PRO A 11 21.525 2.635 -4.663 1.00 0.00 C ATOM 0 HA PRO A 11 19.265 1.661 -2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.381 -0.102 -3.022 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.898 -0.022 -3.952 1.00 0.00 H new ATOM 0 HG2 PRO A 11 22.532 0.722 -4.786 1.00 0.00 H new ATOM 0 HG3 PRO A 11 21.049 0.803 -5.716 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.492 3.003 -4.319 1.00 0.00 H new ATOM 0 HD3 PRO A 11 21.327 3.110 -5.624 1.00 0.00 H new ATOM 178 N PRO A 12 20.575 2.166 -0.343 1.00 0.00 N ATOM 179 CA PRO A 12 21.387 2.383 0.894 1.00 0.00 C ATOM 180 C PRO A 12 22.355 1.234 1.160 1.00 0.00 C ATOM 181 O PRO A 12 23.567 1.431 1.178 1.00 0.00 O ATOM 182 CB PRO A 12 20.359 2.522 2.028 1.00 0.00 C ATOM 183 CG PRO A 12 19.065 2.041 1.467 1.00 0.00 C ATOM 184 CD PRO A 12 19.136 2.277 -0.038 1.00 0.00 C ATOM 0 HA PRO A 12 22.019 3.266 0.801 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.652 1.931 2.896 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.280 3.557 2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.914 0.984 1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.226 2.581 1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.552 1.538 -0.587 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.744 3.258 -0.308 1.00 0.00 H new ATOM 192 N THR A 13 21.822 0.030 1.338 1.00 0.00 N ATOM 193 CA THR A 13 22.662 -1.123 1.667 1.00 0.00 C ATOM 194 C THR A 13 23.767 -1.364 0.631 1.00 0.00 C ATOM 195 O THR A 13 24.782 -1.986 0.944 1.00 0.00 O ATOM 196 CB THR A 13 21.796 -2.380 1.781 1.00 0.00 C ATOM 197 OG1 THR A 13 21.181 -2.644 0.528 1.00 0.00 O ATOM 198 CG2 THR A 13 20.719 -2.172 2.848 1.00 0.00 C ATOM 0 H THR A 13 20.826 -0.175 1.262 1.00 0.00 H new ATOM 0 HA THR A 13 23.145 -0.903 2.619 1.00 0.00 H new ATOM 0 HB THR A 13 22.422 -3.226 2.065 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.627 -3.450 0.599 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.105 -3.069 2.925 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.193 -1.973 3.809 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.091 -1.326 2.571 1.00 0.00 H new ATOM 206 N SER A 14 23.621 -0.818 -0.573 1.00 0.00 N ATOM 207 CA SER A 14 24.548 -1.124 -1.658 1.00 0.00 C ATOM 208 C SER A 14 25.798 -0.273 -1.510 1.00 0.00 C ATOM 209 O SER A 14 26.918 -0.782 -1.456 1.00 0.00 O ATOM 210 CB SER A 14 23.894 -0.845 -3.011 1.00 0.00 C ATOM 211 OG SER A 14 24.798 -1.201 -4.049 1.00 0.00 O ATOM 0 H SER A 14 22.876 -0.167 -0.821 1.00 0.00 H new ATOM 0 HA SER A 14 24.814 -2.180 -1.609 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.970 -1.415 -3.106 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.628 0.209 -3.090 1.00 0.00 H new ATOM 0 HG SER A 14 24.383 -1.025 -4.919 1.00 0.00 H new ATOM 217 N ILE A 15 25.586 1.031 -1.400 1.00 0.00 N ATOM 218 CA ILE A 15 26.692 1.945 -1.144 1.00 0.00 C ATOM 219 C ILE A 15 27.344 1.621 0.202 1.00 0.00 C ATOM 220 O ILE A 15 28.558 1.749 0.352 1.00 0.00 O ATOM 221 CB ILE A 15 26.213 3.401 -1.187 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.185 3.656 -0.078 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.577 3.683 -2.550 1.00 0.00 C ATOM 224 CD1 ILE A 15 24.814 5.141 -0.048 1.00 0.00 C ATOM 0 H ILE A 15 24.672 1.476 -1.482 1.00 0.00 H new ATOM 0 HA ILE A 15 27.439 1.817 -1.927 1.00 0.00 H new ATOM 0 HB ILE A 15 27.066 4.062 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 15 24.294 3.052 -0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 15 25.594 3.354 0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 15 25.235 4.717 -2.585 1.00 0.00 H new ATOM 0 HG22 ILE A 15 26.313 3.518 -3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 15 24.729 3.015 -2.701 1.00 0.00 H new ATOM 0 HD11 ILE A 15 24.083 5.318 0.741 1.00 0.00 H new ATOM 0 HD12 ILE A 15 25.707 5.735 0.145 1.00 0.00 H new ATOM 0 HD13 ILE A 15 24.387 5.429 -1.009 1.00 0.00 H new ATOM 236 N LEU A 16 26.548 1.155 1.166 1.00 0.00 N ATOM 237 CA LEU A 16 27.098 0.719 2.446 1.00 0.00 C ATOM 238 C LEU A 16 27.997 -0.502 2.256 1.00 0.00 C ATOM 239 O LEU A 16 29.033 -0.624 2.905 1.00 0.00 O ATOM 240 CB LEU A 16 25.966 0.383 3.420 1.00 0.00 C ATOM 241 CG LEU A 16 25.199 1.658 3.776 1.00 0.00 C ATOM 242 CD1 LEU A 16 23.928 1.289 4.545 1.00 0.00 C ATOM 243 CD2 LEU A 16 26.077 2.552 4.653 1.00 0.00 C ATOM 0 H LEU A 16 25.535 1.071 1.085 1.00 0.00 H new ATOM 0 HA LEU A 16 27.695 1.533 2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.291 -0.346 2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.373 -0.073 4.323 1.00 0.00 H new ATOM 0 HG LEU A 16 24.933 2.189 2.862 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.380 2.196 4.799 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.301 0.648 3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.197 0.759 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.532 3.461 4.907 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.341 2.019 5.567 1.00 0.00 H new ATOM 0 HD23 LEU A 16 26.986 2.814 4.111 1.00 0.00 H new ATOM 255 N LEU A 17 27.613 -1.395 1.346 1.00 0.00 N ATOM 256 CA LEU A 17 28.376 -2.619 1.122 1.00 0.00 C ATOM 257 C LEU A 17 29.779 -2.277 0.631 1.00 0.00 C ATOM 258 O LEU A 17 30.774 -2.800 1.134 1.00 0.00 O ATOM 259 CB LEU A 17 27.658 -3.490 0.079 1.00 0.00 C ATOM 260 CG LEU A 17 27.932 -4.991 0.283 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.436 -5.286 0.298 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.305 -5.460 1.599 1.00 0.00 C ATOM 0 H LEU A 17 26.786 -1.295 0.757 1.00 0.00 H new ATOM 0 HA LEU A 17 28.454 -3.168 2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.585 -3.308 0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.980 -3.197 -0.920 1.00 0.00 H new ATOM 0 HG LEU A 17 27.486 -5.531 -0.552 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.596 -6.354 0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.876 -4.979 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.907 -4.734 1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.502 -6.523 1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.737 -4.900 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.228 -5.292 1.569 1.00 0.00 H new ATOM 274 N LEU A 18 29.853 -1.372 -0.338 1.00 0.00 N ATOM 275 CA LEU A 18 31.143 -0.939 -0.862 1.00 0.00 C ATOM 276 C LEU A 18 31.971 -0.303 0.248 1.00 0.00 C ATOM 277 O LEU A 18 33.166 -0.571 0.374 1.00 0.00 O ATOM 278 CB LEU A 18 30.950 0.066 -2.000 1.00 0.00 C ATOM 279 CG LEU A 18 30.571 -0.675 -3.285 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.079 -1.012 -3.263 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.873 0.216 -4.492 1.00 0.00 C ATOM 0 H LEU A 18 29.044 -0.928 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 18 31.668 -1.812 -1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.170 0.781 -1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.866 0.636 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 18 31.149 -1.597 -3.356 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.812 -1.539 -4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.862 -1.645 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.499 -0.092 -3.192 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.604 -0.309 -5.408 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.294 1.137 -4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.936 0.456 -4.510 1.00 0.00 H new ATOM 293 N LEU A 19 31.322 0.517 1.068 1.00 0.00 N ATOM 294 CA LEU A 19 32.011 1.157 2.183 1.00 0.00 C ATOM 295 C LEU A 19 32.608 0.108 3.118 1.00 0.00 C ATOM 296 O LEU A 19 33.729 0.258 3.601 1.00 0.00 O ATOM 297 CB LEU A 19 31.034 2.044 2.959 1.00 0.00 C ATOM 298 CG LEU A 19 31.789 2.826 4.036 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.652 3.902 3.375 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.784 3.492 4.978 1.00 0.00 C ATOM 0 H LEU A 19 30.333 0.752 0.984 1.00 0.00 H new ATOM 0 HA LEU A 19 32.819 1.771 1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.535 2.734 2.278 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.258 1.431 3.418 1.00 0.00 H new ATOM 0 HG LEU A 19 32.425 2.145 4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.190 4.459 4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.367 3.431 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 19 32.015 4.584 2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.320 4.050 5.746 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.150 4.173 4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.165 2.728 5.449 1.00 0.00 H new ATOM 312 N ALA A 20 31.869 -0.974 3.343 1.00 0.00 N ATOM 313 CA ALA A 20 32.314 -2.009 4.270 1.00 0.00 C ATOM 314 C ALA A 20 33.601 -2.662 3.776 1.00 0.00 C ATOM 315 O ALA A 20 34.570 -2.791 4.524 1.00 0.00 O ATOM 316 CB ALA A 20 31.228 -3.075 4.424 1.00 0.00 C ATOM 0 H ALA A 20 30.968 -1.156 2.901 1.00 0.00 H new ATOM 0 HA ALA A 20 32.507 -1.542 5.236 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.569 -3.844 5.118 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.319 -2.615 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.022 -3.527 3.454 1.00 0.00 H new ATOM 322 N CYS A 21 33.622 -3.032 2.501 1.00 0.00 N ATOM 323 CA CYS A 21 34.765 -3.747 1.949 1.00 0.00 C ATOM 324 C CYS A 21 36.024 -2.895 2.041 1.00 0.00 C ATOM 325 O CYS A 21 37.045 -3.327 2.576 1.00 0.00 O ATOM 326 CB CYS A 21 34.499 -4.111 0.487 1.00 0.00 C ATOM 327 SG CYS A 21 33.128 -5.291 0.400 1.00 0.00 S ATOM 0 H CYS A 21 32.869 -2.851 1.837 1.00 0.00 H new ATOM 0 HA CYS A 21 34.913 -4.658 2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.258 -3.214 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.394 -4.543 0.040 1.00 0.00 H new ATOM 0 HG CYS A 21 32.017 -4.688 0.702 1.00 0.00 H new ATOM 333 N ILE A 22 35.932 -1.662 1.553 1.00 0.00 N ATOM 334 CA ILE A 22 37.099 -0.787 1.517 1.00 0.00 C ATOM 335 C ILE A 22 37.628 -0.508 2.924 1.00 0.00 C ATOM 336 O ILE A 22 38.839 -0.431 3.131 1.00 0.00 O ATOM 337 CB ILE A 22 36.764 0.520 0.788 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.036 1.360 0.638 1.00 0.00 C ATOM 339 CG2 ILE A 22 35.712 1.318 1.562 1.00 0.00 C ATOM 340 CD1 ILE A 22 37.807 2.451 -0.410 1.00 0.00 C ATOM 0 H ILE A 22 35.076 -1.251 1.182 1.00 0.00 H new ATOM 0 HA ILE A 22 37.888 -1.298 0.966 1.00 0.00 H new ATOM 0 HB ILE A 22 36.361 0.278 -0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.302 1.810 1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 22 38.871 0.725 0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 35.489 2.241 1.027 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.802 0.725 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 22 36.094 1.557 2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 22 38.712 3.049 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 22 37.561 1.990 -1.367 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.984 3.092 -0.094 1.00 0.00 H new ATOM 352 N PHE A 23 36.728 -0.396 3.897 1.00 0.00 N ATOM 353 CA PHE A 23 37.135 -0.110 5.267 1.00 0.00 C ATOM 354 C PHE A 23 38.014 -1.234 5.806 1.00 0.00 C ATOM 355 O PHE A 23 39.096 -0.992 6.340 1.00 0.00 O ATOM 356 CB PHE A 23 35.896 0.053 6.150 1.00 0.00 C ATOM 357 CG PHE A 23 36.200 0.568 7.537 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.473 -0.329 8.575 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.208 1.947 7.782 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.752 0.152 9.860 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.487 2.427 9.066 1.00 0.00 C ATOM 362 CZ PHE A 23 36.759 1.530 10.106 1.00 0.00 C ATOM 0 H PHE A 23 35.722 -0.498 3.763 1.00 0.00 H new ATOM 0 HA PHE A 23 37.709 0.816 5.278 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.201 0.737 5.663 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.391 -0.909 6.232 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.469 -1.392 8.385 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.999 2.639 6.980 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.962 -0.540 10.662 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.493 3.490 9.255 1.00 0.00 H new ATOM 0 HZ PHE A 23 36.974 1.901 11.097 1.00 0.00 H new ATOM 372 N LEU A 24 37.564 -2.471 5.623 1.00 0.00 N ATOM 373 CA LEU A 24 38.303 -3.621 6.137 1.00 0.00 C ATOM 374 C LEU A 24 39.711 -3.654 5.550 1.00 0.00 C ATOM 375 O LEU A 24 40.688 -3.905 6.258 1.00 0.00 O ATOM 376 CB LEU A 24 37.570 -4.918 5.787 1.00 0.00 C ATOM 377 CG LEU A 24 36.181 -4.920 6.429 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.400 -6.145 5.950 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.318 -4.975 7.952 1.00 0.00 C ATOM 0 H LEU A 24 36.702 -2.703 5.129 1.00 0.00 H new ATOM 0 HA LEU A 24 38.373 -3.529 7.221 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.480 -5.015 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.144 -5.776 6.137 1.00 0.00 H new ATOM 0 HG LEU A 24 35.651 -4.011 6.143 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.410 -6.147 6.407 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.299 -6.111 4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.934 -7.051 6.236 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.327 -4.976 8.407 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.849 -5.883 8.237 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.875 -4.105 8.299 1.00 0.00 H new ATOM 391 N ILE A 25 39.814 -3.373 4.255 1.00 0.00 N ATOM 392 CA ILE A 25 41.113 -3.371 3.591 1.00 0.00 C ATOM 393 C ILE A 25 42.037 -2.353 4.256 1.00 0.00 C ATOM 394 O ILE A 25 43.205 -2.635 4.515 1.00 0.00 O ATOM 395 CB ILE A 25 40.939 -3.042 2.102 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.018 -4.083 1.461 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.294 -3.079 1.389 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.651 -3.640 0.043 1.00 0.00 C ATOM 0 H ILE A 25 39.024 -3.146 3.651 1.00 0.00 H new ATOM 0 HA ILE A 25 41.562 -4.360 3.681 1.00 0.00 H new ATOM 0 HB ILE A 25 40.509 -2.045 2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.513 -5.053 1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.116 -4.203 2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.156 -2.844 0.334 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.963 -2.346 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.729 -4.074 1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.995 -4.382 -0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.138 -2.679 0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.558 -3.543 -0.554 1.00 0.00 H new ATOM 410 N LYS A 26 41.499 -1.175 4.549 1.00 0.00 N ATOM 411 CA LYS A 26 42.296 -0.114 5.156 1.00 0.00 C ATOM 412 C LYS A 26 42.892 -0.574 6.485 1.00 0.00 C ATOM 413 O LYS A 26 44.036 -0.252 6.805 1.00 0.00 O ATOM 414 CB LYS A 26 41.423 1.123 5.385 1.00 0.00 C ATOM 415 CG LYS A 26 42.288 2.281 5.889 1.00 0.00 C ATOM 416 CD LYS A 26 41.430 3.541 6.021 1.00 0.00 C ATOM 417 CE LYS A 26 40.421 3.355 7.155 1.00 0.00 C ATOM 418 NZ LYS A 26 39.908 4.686 7.586 1.00 0.00 N ATOM 0 H LYS A 26 40.523 -0.931 4.378 1.00 0.00 H new ATOM 0 HA LYS A 26 43.112 0.134 4.477 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.926 1.405 4.457 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.641 0.898 6.110 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.729 2.026 6.853 1.00 0.00 H new ATOM 0 HG3 LYS A 26 43.112 2.460 5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 26 42.063 4.405 6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 26 40.908 3.738 5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 26 39.596 2.725 6.822 1.00 0.00 H new ATOM 0 HE3 LYS A 26 40.892 2.845 7.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.222 4.560 8.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.700 5.272 7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 39.444 5.156 6.783 1.00 0.00 H new ATOM 432 N ILE A 27 42.111 -1.323 7.255 1.00 0.00 N ATOM 433 CA ILE A 27 42.577 -1.813 8.550 1.00 0.00 C ATOM 434 C ILE A 27 43.790 -2.721 8.367 1.00 0.00 C ATOM 435 O ILE A 27 44.805 -2.566 9.045 1.00 0.00 O ATOM 436 CB ILE A 27 41.458 -2.588 9.260 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.225 -1.695 9.412 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.922 -3.024 10.654 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.052 -2.527 9.937 1.00 0.00 C ATOM 0 H ILE A 27 41.161 -1.603 7.010 1.00 0.00 H new ATOM 0 HA ILE A 27 42.861 -0.956 9.160 1.00 0.00 H new ATOM 0 HB ILE A 27 41.211 -3.466 8.663 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.439 -0.876 10.098 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.966 -1.248 8.452 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.121 -3.573 11.149 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.798 -3.666 10.562 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.177 -2.144 11.244 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.174 -1.890 10.045 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.833 -3.331 9.234 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.313 -2.953 10.906 1.00 0.00 H new ATOM 451 N LEU A 28 43.671 -3.668 7.443 1.00 0.00 N ATOM 452 CA LEU A 28 44.731 -4.649 7.230 1.00 0.00 C ATOM 453 C LEU A 28 46.033 -3.964 6.829 1.00 0.00 C ATOM 454 O LEU A 28 47.109 -4.326 7.306 1.00 0.00 O ATOM 455 CB LEU A 28 44.315 -5.634 6.134 1.00 0.00 C ATOM 456 CG LEU A 28 43.012 -6.334 6.529 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.548 -7.230 5.380 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.246 -7.197 7.773 1.00 0.00 C ATOM 0 H LEU A 28 42.860 -3.778 6.834 1.00 0.00 H new ATOM 0 HA LEU A 28 44.893 -5.185 8.165 1.00 0.00 H new ATOM 0 HB2 LEU A 28 44.182 -5.106 5.190 1.00 0.00 H new ATOM 0 HB3 LEU A 28 45.102 -6.372 5.979 1.00 0.00 H new ATOM 0 HG LEU A 28 42.252 -5.583 6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.620 -7.729 5.660 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.380 -6.623 4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.313 -7.977 5.170 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.317 -7.694 8.051 1.00 0.00 H new ATOM 0 HD22 LEU A 28 44.008 -7.946 7.558 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.581 -6.566 8.596 1.00 0.00 H new ATOM 470 N ALA A 29 45.924 -2.974 5.953 1.00 0.00 N ATOM 471 CA ALA A 29 47.098 -2.236 5.496 1.00 0.00 C ATOM 472 C ALA A 29 47.738 -1.451 6.638 1.00 0.00 C ATOM 473 O ALA A 29 48.962 -1.347 6.720 1.00 0.00 O ATOM 474 CB ALA A 29 46.703 -1.274 4.374 1.00 0.00 C ATOM 0 H ALA A 29 45.042 -2.664 5.546 1.00 0.00 H new ATOM 0 HA ALA A 29 47.826 -2.958 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.583 -0.726 4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.286 -1.839 3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 29 45.957 -0.570 4.744 1.00 0.00 H new ATOM 480 N ALA A 30 46.906 -0.898 7.517 1.00 0.00 N ATOM 481 CA ALA A 30 47.406 -0.084 8.626 1.00 0.00 C ATOM 482 C ALA A 30 48.241 1.117 8.158 1.00 0.00 C ATOM 483 O ALA A 30 48.880 1.779 8.978 1.00 0.00 O ATOM 484 CB ALA A 30 48.254 -0.953 9.557 1.00 0.00 C ATOM 0 H ALA A 30 45.891 -0.996 7.486 1.00 0.00 H new ATOM 0 HA ALA A 30 46.535 0.310 9.149 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.626 -0.346 10.383 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.645 -1.767 9.950 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.096 -1.366 9.002 1.00 0.00 H new ATOM 490 N SER A 31 48.225 1.423 6.859 1.00 0.00 N ATOM 491 CA SER A 31 49.005 2.540 6.337 1.00 0.00 C ATOM 492 C SER A 31 48.634 3.837 7.051 1.00 0.00 C ATOM 493 O SER A 31 49.501 4.651 7.366 1.00 0.00 O ATOM 494 CB SER A 31 48.756 2.693 4.836 1.00 0.00 C ATOM 495 OG SER A 31 49.039 1.461 4.188 1.00 0.00 O ATOM 0 H SER A 31 47.685 0.917 6.157 1.00 0.00 H new ATOM 0 HA SER A 31 50.061 2.333 6.512 1.00 0.00 H new ATOM 0 HB2 SER A 31 47.721 2.984 4.655 1.00 0.00 H new ATOM 0 HB3 SER A 31 49.386 3.485 4.430 1.00 0.00 H new ATOM 0 HG SER A 31 48.879 1.553 3.226 1.00 0.00 H new ATOM 501 N ALA A 32 47.346 4.014 7.331 1.00 0.00 N ATOM 502 CA ALA A 32 46.881 5.229 7.989 1.00 0.00 C ATOM 503 C ALA A 32 47.510 5.374 9.371 1.00 0.00 C ATOM 504 O ALA A 32 47.991 6.447 9.732 1.00 0.00 O ATOM 505 CB ALA A 32 45.358 5.198 8.121 1.00 0.00 C ATOM 0 H ALA A 32 46.613 3.339 7.115 1.00 0.00 H new ATOM 0 HA ALA A 32 47.179 6.083 7.380 1.00 0.00 H new ATOM 0 HB1 ALA A 32 45.017 6.109 8.613 1.00 0.00 H new ATOM 0 HB2 ALA A 32 44.908 5.131 7.130 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.062 4.332 8.713 1.00 0.00 H new ATOM 511 N LEU A 33 47.529 4.285 10.132 1.00 0.00 N ATOM 512 CA LEU A 33 48.053 4.330 11.494 1.00 0.00 C ATOM 513 C LEU A 33 49.518 4.756 11.496 1.00 0.00 C ATOM 514 O LEU A 33 49.946 5.533 12.350 1.00 0.00 O ATOM 515 CB LEU A 33 47.922 2.949 12.157 1.00 0.00 C ATOM 516 CG LEU A 33 46.523 2.721 12.757 1.00 0.00 C ATOM 517 CD1 LEU A 33 46.289 3.678 13.929 1.00 0.00 C ATOM 518 CD2 LEU A 33 45.427 2.925 11.704 1.00 0.00 C ATOM 0 H LEU A 33 47.192 3.370 9.834 1.00 0.00 H new ATOM 0 HA LEU A 33 47.472 5.061 12.057 1.00 0.00 H new ATOM 0 HB2 LEU A 33 48.130 2.173 11.420 1.00 0.00 H new ATOM 0 HB3 LEU A 33 48.672 2.852 12.942 1.00 0.00 H new ATOM 0 HG LEU A 33 46.476 1.691 13.110 1.00 0.00 H new ATOM 0 HD11 LEU A 33 45.296 3.507 14.345 1.00 0.00 H new ATOM 0 HD12 LEU A 33 47.040 3.501 14.699 1.00 0.00 H new ATOM 0 HD13 LEU A 33 46.364 4.707 13.579 1.00 0.00 H new ATOM 0 HD21 LEU A 33 44.450 2.757 12.158 1.00 0.00 H new ATOM 0 HD22 LEU A 33 45.478 3.943 11.319 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.573 2.220 10.886 1.00 0.00 H new ATOM 530 N TRP A 34 50.283 4.246 10.536 1.00 0.00 N ATOM 531 CA TRP A 34 51.704 4.573 10.452 1.00 0.00 C ATOM 532 C TRP A 34 51.919 6.050 10.132 1.00 0.00 C ATOM 533 O TRP A 34 52.750 6.713 10.753 1.00 0.00 O ATOM 534 CB TRP A 34 52.370 3.718 9.373 1.00 0.00 C ATOM 535 CG TRP A 34 52.435 2.264 9.719 1.00 0.00 C ATOM 536 CD1 TRP A 34 51.674 1.297 9.159 1.00 0.00 C ATOM 537 CD2 TRP A 34 53.293 1.597 10.692 1.00 0.00 C ATOM 538 NE1 TRP A 34 52.009 0.080 9.723 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.001 0.212 10.673 1.00 0.00 C ATOM 540 CE3 TRP A 34 54.285 2.054 11.577 1.00 0.00 C ATOM 541 CZ2 TRP A 34 53.671 -0.687 11.506 1.00 0.00 C ATOM 542 CZ3 TRP A 34 54.959 1.154 12.414 1.00 0.00 C ATOM 543 CH2 TRP A 34 54.655 -0.214 12.380 1.00 0.00 C ATOM 0 H TRP A 34 49.948 3.611 9.812 1.00 0.00 H new ATOM 0 HA TRP A 34 52.153 4.364 11.423 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.823 3.837 8.438 1.00 0.00 H new ATOM 0 HB3 TRP A 34 53.381 4.088 9.200 1.00 0.00 H new ATOM 0 HD1 TRP A 34 50.926 1.450 8.395 1.00 0.00 H new ATOM 0 HE1 TRP A 34 51.576 -0.807 9.468 1.00 0.00 H new ATOM 0 HE3 TRP A 34 54.529 3.105 11.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 53.431 -1.740 11.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 55.718 1.517 13.090 1.00 0.00 H new ATOM 0 HH2 TRP A 34 55.180 -0.901 13.027 1.00 0.00 H new ATOM 554 N ALA A 35 51.166 6.559 9.163 1.00 0.00 N ATOM 555 CA ALA A 35 51.325 7.943 8.727 1.00 0.00 C ATOM 556 C ALA A 35 51.008 8.921 9.854 1.00 0.00 C ATOM 557 O ALA A 35 51.680 9.940 10.008 1.00 0.00 O ATOM 558 CB ALA A 35 50.404 8.221 7.538 1.00 0.00 C ATOM 0 H ALA A 35 50.443 6.038 8.666 1.00 0.00 H new ATOM 0 HA ALA A 35 52.365 8.085 8.433 1.00 0.00 H new ATOM 0 HB1 ALA A 35 50.527 9.255 7.217 1.00 0.00 H new ATOM 0 HB2 ALA A 35 50.660 7.553 6.716 1.00 0.00 H new ATOM 0 HB3 ALA A 35 49.368 8.053 7.833 1.00 0.00 H new ATOM 564 N ALA A 36 49.981 8.609 10.636 1.00 0.00 N ATOM 565 CA ALA A 36 49.572 9.483 11.732 1.00 0.00 C ATOM 566 C ALA A 36 50.694 9.656 12.755 1.00 0.00 C ATOM 567 O ALA A 36 50.846 10.729 13.339 1.00 0.00 O ATOM 568 CB ALA A 36 48.339 8.901 12.426 1.00 0.00 C ATOM 0 H ALA A 36 49.419 7.764 10.534 1.00 0.00 H new ATOM 0 HA ALA A 36 49.337 10.461 11.311 1.00 0.00 H new ATOM 0 HB1 ALA A 36 48.038 9.557 13.243 1.00 0.00 H new ATOM 0 HB2 ALA A 36 47.523 8.817 11.708 1.00 0.00 H new ATOM 0 HB3 ALA A 36 48.576 7.914 12.822 1.00 0.00 H new ATOM 574 N ALA A 37 51.472 8.601 12.973 1.00 0.00 N ATOM 575 CA ALA A 37 52.555 8.654 13.949 1.00 0.00 C ATOM 576 C ALA A 37 53.619 9.665 13.530 1.00 0.00 C ATOM 577 O ALA A 37 54.105 10.442 14.350 1.00 0.00 O ATOM 578 CB ALA A 37 53.193 7.271 14.095 1.00 0.00 C ATOM 0 H ALA A 37 51.375 7.707 12.492 1.00 0.00 H new ATOM 0 HA ALA A 37 52.136 8.967 14.905 1.00 0.00 H new ATOM 0 HB1 ALA A 37 54.001 7.318 14.825 1.00 0.00 H new ATOM 0 HB2 ALA A 37 52.441 6.557 14.431 1.00 0.00 H new ATOM 0 HB3 ALA A 37 53.592 6.951 13.133 1.00 0.00 H new ATOM 584 N TRP A 38 53.977 9.649 12.249 1.00 0.00 N ATOM 585 CA TRP A 38 55.010 10.548 11.745 1.00 0.00 C ATOM 586 C TRP A 38 54.549 12.001 11.803 1.00 0.00 C ATOM 587 O TRP A 38 55.257 12.867 12.320 1.00 0.00 O ATOM 588 CB TRP A 38 55.358 10.179 10.302 1.00 0.00 C ATOM 589 CG TRP A 38 56.554 10.905 9.772 1.00 0.00 C ATOM 590 CD1 TRP A 38 56.515 11.902 8.858 1.00 0.00 C ATOM 591 CD2 TRP A 38 57.959 10.711 10.107 1.00 0.00 C ATOM 592 NE1 TRP A 38 57.805 12.332 8.610 1.00 0.00 N ATOM 593 CE2 TRP A 38 58.732 11.630 9.355 1.00 0.00 C ATOM 594 CE3 TRP A 38 58.632 9.838 10.978 1.00 0.00 C ATOM 595 CZ2 TRP A 38 60.124 11.679 9.466 1.00 0.00 C ATOM 596 CZ3 TRP A 38 60.030 9.884 11.093 1.00 0.00 C ATOM 597 CH2 TRP A 38 60.774 10.801 10.340 1.00 0.00 C ATOM 0 H TRP A 38 53.572 9.030 11.547 1.00 0.00 H new ATOM 0 HA TRP A 38 55.892 10.441 12.376 1.00 0.00 H new ATOM 0 HB2 TRP A 38 55.539 9.106 10.243 1.00 0.00 H new ATOM 0 HB3 TRP A 38 54.501 10.393 9.664 1.00 0.00 H new ATOM 0 HD1 TRP A 38 55.622 12.297 8.397 1.00 0.00 H new ATOM 0 HE1 TRP A 38 58.043 13.078 7.956 1.00 0.00 H new ATOM 0 HE3 TRP A 38 58.069 9.126 11.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 60.693 12.388 8.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 60.535 9.208 11.767 1.00 0.00 H new ATOM 0 HH2 TRP A 38 61.849 10.830 10.434 1.00 0.00 H new ATOM 608 N HIS A 39 53.359 12.264 11.271 1.00 0.00 N ATOM 609 CA HIS A 39 52.807 13.617 11.254 1.00 0.00 C ATOM 610 C HIS A 39 51.404 13.633 11.851 1.00 0.00 C ATOM 611 O HIS A 39 50.660 12.658 11.740 1.00 0.00 O ATOM 612 CB HIS A 39 52.752 14.140 9.818 1.00 0.00 C ATOM 613 CG HIS A 39 54.109 14.411 9.226 1.00 0.00 C ATOM 614 ND1 HIS A 39 54.322 14.460 7.857 1.00 0.00 N ATOM 615 CD2 HIS A 39 55.331 14.657 9.803 1.00 0.00 C ATOM 616 CE1 HIS A 39 55.624 14.727 7.658 1.00 0.00 C ATOM 617 NE2 HIS A 39 56.287 14.855 8.810 1.00 0.00 N ATOM 0 H HIS A 39 52.757 11.559 10.846 1.00 0.00 H new ATOM 0 HA HIS A 39 53.454 14.258 11.853 1.00 0.00 H new ATOM 0 HB2 HIS A 39 52.231 13.413 9.195 1.00 0.00 H new ATOM 0 HB3 HIS A 39 52.165 15.058 9.796 1.00 0.00 H new ATOM 0 HD2 HIS A 39 55.521 14.692 10.866 1.00 0.00 H new ATOM 0 HE1 HIS A 39 56.079 14.826 6.684 1.00 0.00 H new ATOM 0 HE2 HIS A 39 57.279 15.055 8.936 1.00 0.00 H new ATOM 625 N GLY A 40 51.043 14.747 12.477 1.00 0.00 N ATOM 626 CA GLY A 40 49.719 14.881 13.075 1.00 0.00 C ATOM 627 C GLY A 40 48.686 15.269 12.022 1.00 0.00 C ATOM 628 O GLY A 40 49.014 15.428 10.847 1.00 0.00 O ATOM 0 H GLY A 40 51.643 15.565 12.584 1.00 0.00 H new ATOM 0 HA2 GLY A 40 49.430 13.941 13.545 1.00 0.00 H new ATOM 0 HA3 GLY A 40 49.745 15.636 13.861 1.00 0.00 H new ATOM 632 N GLN A 41 47.437 15.419 12.451 1.00 0.00 N ATOM 633 CA GLN A 41 46.360 15.781 11.535 1.00 0.00 C ATOM 634 C GLN A 41 46.020 17.262 11.665 1.00 0.00 C ATOM 635 O GLN A 41 45.701 17.742 12.753 1.00 0.00 O ATOM 636 CB GLN A 41 45.118 14.940 11.836 1.00 0.00 C ATOM 637 CG GLN A 41 44.040 15.216 10.783 1.00 0.00 C ATOM 638 CD GLN A 41 42.803 14.351 11.027 1.00 0.00 C ATOM 639 OE1 GLN A 41 42.809 13.457 11.874 1.00 0.00 O ATOM 640 NE2 GLN A 41 41.726 14.568 10.322 1.00 0.00 N ATOM 0 H GLN A 41 47.146 15.297 13.421 1.00 0.00 H new ATOM 0 HA GLN A 41 46.693 15.587 10.515 1.00 0.00 H new ATOM 0 HB2 GLN A 41 45.376 13.881 11.838 1.00 0.00 H new ATOM 0 HB3 GLN A 41 44.738 15.177 12.830 1.00 0.00 H new ATOM 0 HG2 GLN A 41 43.762 16.270 10.809 1.00 0.00 H new ATOM 0 HG3 GLN A 41 44.438 15.016 9.788 1.00 0.00 H new ATOM 0 HE21 GLN A 41 41.717 15.307 9.619 1.00 0.00 H new ATOM 0 HE22 GLN A 41 40.894 13.998 10.474 1.00 0.00 H new ATOM 649 N LYS A 42 46.089 17.982 10.550 1.00 0.00 N ATOM 650 CA LYS A 42 45.778 19.406 10.551 1.00 0.00 C ATOM 651 C LYS A 42 44.266 19.625 10.645 1.00 0.00 C ATOM 652 O LYS A 42 43.497 18.767 10.209 1.00 0.00 O ATOM 653 CB LYS A 42 46.313 20.061 9.277 1.00 0.00 C ATOM 654 CG LYS A 42 47.842 19.998 9.274 1.00 0.00 C ATOM 655 CD LYS A 42 48.399 21.012 10.275 1.00 0.00 C ATOM 656 CE LYS A 42 49.914 21.131 10.094 1.00 0.00 C ATOM 657 NZ LYS A 42 50.586 19.983 10.767 1.00 0.00 N ATOM 0 H LYS A 42 46.356 17.606 9.640 1.00 0.00 H new ATOM 0 HA LYS A 42 46.255 19.862 11.419 1.00 0.00 H new ATOM 0 HB2 LYS A 42 45.916 19.552 8.399 1.00 0.00 H new ATOM 0 HB3 LYS A 42 45.981 21.098 9.221 1.00 0.00 H new ATOM 0 HG2 LYS A 42 48.175 18.994 9.535 1.00 0.00 H new ATOM 0 HG3 LYS A 42 48.223 20.211 8.275 1.00 0.00 H new ATOM 0 HD2 LYS A 42 47.927 21.983 10.125 1.00 0.00 H new ATOM 0 HD3 LYS A 42 48.167 20.699 11.293 1.00 0.00 H new ATOM 0 HE2 LYS A 42 50.165 21.142 9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 42 50.269 22.072 10.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 51.616 20.063 10.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 50.356 19.992 11.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 50.256 19.092 10.345 1.00 0.00 H new ATOM 671 N PRO A 43 43.816 20.734 11.195 1.00 0.00 N ATOM 672 CA PRO A 43 42.358 21.003 11.335 1.00 0.00 C ATOM 673 C PRO A 43 41.771 21.693 10.107 1.00 0.00 C ATOM 674 O PRO A 43 42.305 22.694 9.630 1.00 0.00 O ATOM 675 CB PRO A 43 42.293 21.917 12.557 1.00 0.00 C ATOM 676 CG PRO A 43 43.574 22.684 12.544 1.00 0.00 C ATOM 677 CD PRO A 43 44.595 21.859 11.753 1.00 0.00 C ATOM 0 HA PRO A 43 41.777 20.087 11.439 1.00 0.00 H new ATOM 0 HB2 PRO A 43 41.434 22.585 12.503 1.00 0.00 H new ATOM 0 HB3 PRO A 43 42.190 21.339 13.475 1.00 0.00 H new ATOM 0 HG2 PRO A 43 43.431 23.662 12.083 1.00 0.00 H new ATOM 0 HG3 PRO A 43 43.927 22.859 13.560 1.00 0.00 H new ATOM 0 HD2 PRO A 43 45.056 22.452 10.963 1.00 0.00 H new ATOM 0 HD3 PRO A 43 45.400 21.503 12.396 1.00 0.00 H new ATOM 685 N GLY A 44 40.668 21.150 9.600 1.00 0.00 N ATOM 686 CA GLY A 44 39.994 21.739 8.450 1.00 0.00 C ATOM 687 C GLY A 44 40.544 21.182 7.141 1.00 0.00 C ATOM 688 O GLY A 44 41.552 20.476 7.130 1.00 0.00 O ATOM 0 H GLY A 44 40.225 20.307 9.966 1.00 0.00 H new ATOM 0 HA2 GLY A 44 38.924 21.540 8.511 1.00 0.00 H new ATOM 0 HA3 GLY A 44 40.118 22.822 8.468 1.00 0.00 H new ATOM 692 N THR A 45 39.873 21.506 6.040 1.00 0.00 N ATOM 693 CA THR A 45 40.296 21.046 4.721 1.00 0.00 C ATOM 694 C THR A 45 40.423 22.224 3.760 1.00 0.00 C ATOM 695 O THR A 45 39.626 23.161 3.805 1.00 0.00 O ATOM 696 CB THR A 45 39.279 20.043 4.169 1.00 0.00 C ATOM 697 OG1 THR A 45 39.087 19.001 5.114 1.00 0.00 O ATOM 698 CG2 THR A 45 39.798 19.454 2.856 1.00 0.00 C ATOM 0 H THR A 45 39.034 22.086 6.035 1.00 0.00 H new ATOM 0 HA THR A 45 41.268 20.563 4.818 1.00 0.00 H new ATOM 0 HB THR A 45 38.331 20.549 3.986 1.00 0.00 H new ATOM 0 HG1 THR A 45 38.435 18.358 4.764 1.00 0.00 H new ATOM 0 HG21 THR A 45 39.072 18.741 2.465 1.00 0.00 H new ATOM 0 HG22 THR A 45 39.946 20.255 2.131 1.00 0.00 H new ATOM 0 HG23 THR A 45 40.746 18.946 3.034 1.00 0.00 H new ATOM 706 N HIS A 46 41.431 22.172 2.894 1.00 0.00 N ATOM 707 CA HIS A 46 41.651 23.236 1.918 1.00 0.00 C ATOM 708 C HIS A 46 41.900 22.647 0.534 1.00 0.00 C ATOM 709 O HIS A 46 42.411 21.540 0.466 1.00 0.00 O ATOM 710 CB HIS A 46 42.853 24.086 2.334 1.00 0.00 C ATOM 711 CG HIS A 46 42.645 24.822 3.630 1.00 0.00 C ATOM 712 ND1 HIS A 46 43.035 24.294 4.850 1.00 0.00 N ATOM 713 CD2 HIS A 46 42.089 26.046 3.913 1.00 0.00 C ATOM 714 CE1 HIS A 46 42.714 25.187 5.802 1.00 0.00 C ATOM 715 NE2 HIS A 46 42.135 26.275 5.285 1.00 0.00 N ATOM 716 OXT HIS A 46 41.576 23.308 -0.438 1.00 0.00 O ATOM 0 H HIS A 46 42.106 21.409 2.848 1.00 0.00 H new ATOM 0 HA HIS A 46 40.759 23.861 1.882 1.00 0.00 H new ATOM 0 HB2 HIS A 46 43.728 23.443 2.426 1.00 0.00 H new ATOM 0 HB3 HIS A 46 43.069 24.807 1.546 1.00 0.00 H new ATOM 0 HD2 HIS A 46 41.679 26.727 3.182 1.00 0.00 H new ATOM 0 HE1 HIS A 46 42.901 25.043 6.856 1.00 0.00 H new ATOM 0 HE2 HIS A 46 41.799 27.096 5.788 1.00 0.00 H new TER 724 HIS A 46