USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 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+ -164:sc= 0 (180deg=-0.33) 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+ 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= -0.0253 X(o=-0.025,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0247) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.0222 X(o=-0.022,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 22.587 16.828 19.815 1.00 0.00 N ATOM 2 CA ARG A 1 21.485 17.791 19.538 1.00 0.00 C ATOM 3 C ARG A 1 20.515 17.178 18.533 1.00 0.00 C ATOM 4 O ARG A 1 20.931 16.625 17.515 1.00 0.00 O ATOM 5 CB ARG A 1 22.071 19.085 18.969 1.00 0.00 C ATOM 6 CG ARG A 1 22.961 19.752 20.019 1.00 0.00 C ATOM 7 CD ARG A 1 23.446 21.107 19.498 1.00 0.00 C ATOM 8 NE ARG A 1 24.156 20.941 18.225 1.00 0.00 N ATOM 9 CZ ARG A 1 24.228 21.899 17.288 1.00 0.00 C ATOM 10 NH1 ARG A 1 23.668 23.075 17.443 1.00 0.00 N ATOM 11 NH2 ARG A 1 24.880 21.651 16.185 1.00 0.00 N ATOM 0 H1 ARG A 1 23.089 17.115 20.679 1.00 0.00 H new ATOM 0 H2 ARG A 1 22.191 15.875 19.945 1.00 0.00 H new ATOM 0 H3 ARG A 1 23.251 16.821 19.015 1.00 0.00 H new ATOM 0 HA ARG A 1 20.952 18.013 20.463 1.00 0.00 H new ATOM 0 HB2 ARG A 1 22.650 18.870 18.071 1.00 0.00 H new ATOM 0 HB3 ARG A 1 21.268 19.761 18.676 1.00 0.00 H new ATOM 0 HG2 ARG A 1 22.406 19.886 20.948 1.00 0.00 H new ATOM 0 HG3 ARG A 1 23.814 19.112 20.246 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.597 21.777 19.363 1.00 0.00 H new ATOM 0 HD3 ARG A 1 24.105 21.571 20.232 1.00 0.00 H new ATOM 0 HE ARG A 1 24.619 20.051 18.043 1.00 0.00 H new ATOM 0 HH11 ARG A 1 23.156 23.287 18.299 1.00 0.00 H new ATOM 0 HH12 ARG A 1 23.745 23.777 16.707 1.00 0.00 H new ATOM 0 HH21 ARG A 1 25.323 20.743 16.048 1.00 0.00 H new ATOM 0 HH22 ARG A 1 24.947 22.366 15.460 1.00 0.00 H new ATOM 25 N SER A 2 19.224 17.265 18.834 1.00 0.00 N ATOM 26 CA SER A 2 18.200 16.745 17.930 1.00 0.00 C ATOM 27 C SER A 2 18.283 17.375 16.536 1.00 0.00 C ATOM 28 O SER A 2 17.843 16.771 15.558 1.00 0.00 O ATOM 29 CB SER A 2 16.814 17.006 18.519 1.00 0.00 C ATOM 30 OG SER A 2 15.835 16.373 17.705 1.00 0.00 O ATOM 0 H SER A 2 18.862 17.687 19.689 1.00 0.00 H new ATOM 0 HA SER A 2 18.374 15.674 17.823 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.760 16.623 19.538 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.623 18.078 18.571 1.00 0.00 H new ATOM 0 HG SER A 2 14.944 16.536 18.079 1.00 0.00 H new ATOM 36 N LEU A 3 18.818 18.590 16.444 1.00 0.00 N ATOM 37 CA LEU A 3 18.925 19.283 15.160 1.00 0.00 C ATOM 38 C LEU A 3 19.717 18.474 14.129 1.00 0.00 C ATOM 39 O LEU A 3 19.532 18.658 12.925 1.00 0.00 O ATOM 40 CB LEU A 3 19.590 20.648 15.373 1.00 0.00 C ATOM 41 CG LEU A 3 19.398 21.544 14.131 1.00 0.00 C ATOM 42 CD1 LEU A 3 19.226 23.007 14.558 1.00 0.00 C ATOM 43 CD2 LEU A 3 20.616 21.444 13.202 1.00 0.00 C ATOM 0 H LEU A 3 19.183 19.114 17.239 1.00 0.00 H new ATOM 0 HA LEU A 3 17.917 19.411 14.766 1.00 0.00 H new ATOM 0 HB2 LEU A 3 19.162 21.135 16.249 1.00 0.00 H new ATOM 0 HB3 LEU A 3 20.653 20.514 15.571 1.00 0.00 H new ATOM 0 HG LEU A 3 18.508 21.203 13.603 1.00 0.00 H new ATOM 0 HD11 LEU A 3 19.091 23.631 13.674 1.00 0.00 H new ATOM 0 HD12 LEU A 3 18.352 23.097 15.203 1.00 0.00 H new ATOM 0 HD13 LEU A 3 20.113 23.334 15.101 1.00 0.00 H new ATOM 0 HD21 LEU A 3 20.463 22.082 12.332 1.00 0.00 H new ATOM 0 HD22 LEU A 3 21.509 21.767 13.737 1.00 0.00 H new ATOM 0 HD23 LEU A 3 20.742 20.411 12.877 1.00 0.00 H new ATOM 55 N LEU A 4 20.614 17.603 14.587 1.00 0.00 N ATOM 56 CA LEU A 4 21.432 16.807 13.672 1.00 0.00 C ATOM 57 C LEU A 4 20.576 15.968 12.718 1.00 0.00 C ATOM 58 O LEU A 4 20.999 15.661 11.604 1.00 0.00 O ATOM 59 CB LEU A 4 22.347 15.886 14.482 1.00 0.00 C ATOM 60 CG LEU A 4 23.325 15.169 13.547 1.00 0.00 C ATOM 61 CD1 LEU A 4 24.337 16.175 12.998 1.00 0.00 C ATOM 62 CD2 LEU A 4 24.063 14.078 14.325 1.00 0.00 C ATOM 0 H LEU A 4 20.793 17.431 15.576 1.00 0.00 H new ATOM 0 HA LEU A 4 22.023 17.495 13.067 1.00 0.00 H new ATOM 0 HB2 LEU A 4 22.897 16.466 15.223 1.00 0.00 H new ATOM 0 HB3 LEU A 4 21.751 15.155 15.028 1.00 0.00 H new ATOM 0 HG LEU A 4 22.775 14.720 12.720 1.00 0.00 H new ATOM 0 HD11 LEU A 4 25.033 15.665 12.332 1.00 0.00 H new ATOM 0 HD12 LEU A 4 23.812 16.954 12.446 1.00 0.00 H new ATOM 0 HD13 LEU A 4 24.888 16.624 13.824 1.00 0.00 H new ATOM 0 HD21 LEU A 4 24.760 13.566 13.661 1.00 0.00 H new ATOM 0 HD22 LEU A 4 24.613 14.529 15.151 1.00 0.00 H new ATOM 0 HD23 LEU A 4 23.343 13.361 14.718 1.00 0.00 H new ATOM 74 N GLU A 5 19.369 15.607 13.149 1.00 0.00 N ATOM 75 CA GLU A 5 18.469 14.807 12.317 1.00 0.00 C ATOM 76 C GLU A 5 17.612 15.674 11.381 1.00 0.00 C ATOM 77 O GLU A 5 17.100 15.181 10.375 1.00 0.00 O ATOM 78 CB GLU A 5 17.564 13.977 13.234 1.00 0.00 C ATOM 79 CG GLU A 5 16.760 12.955 12.422 1.00 0.00 C ATOM 80 CD GLU A 5 17.674 11.876 11.842 1.00 0.00 C ATOM 81 OE1 GLU A 5 18.729 11.635 12.409 1.00 0.00 O ATOM 82 OE2 GLU A 5 17.304 11.303 10.830 1.00 0.00 O ATOM 0 H GLU A 5 18.992 15.853 14.064 1.00 0.00 H new ATOM 0 HA GLU A 5 19.075 14.160 11.683 1.00 0.00 H new ATOM 0 HB2 GLU A 5 18.169 13.461 13.980 1.00 0.00 H new ATOM 0 HB3 GLU A 5 16.884 14.635 13.775 1.00 0.00 H new ATOM 0 HG2 GLU A 5 16.004 12.493 13.058 1.00 0.00 H new ATOM 0 HG3 GLU A 5 16.231 13.461 11.615 1.00 0.00 H new ATOM 89 N GLY A 6 17.494 16.970 11.671 1.00 0.00 N ATOM 90 CA GLY A 6 16.680 17.862 10.848 1.00 0.00 C ATOM 91 C GLY A 6 17.474 18.599 9.762 1.00 0.00 C ATOM 92 O GLY A 6 16.896 19.413 9.039 1.00 0.00 O ATOM 0 H GLY A 6 17.949 17.422 12.464 1.00 0.00 H new ATOM 0 HA2 GLY A 6 15.887 17.282 10.375 1.00 0.00 H new ATOM 0 HA3 GLY A 6 16.197 18.596 11.493 1.00 0.00 H new ATOM 96 N GLU A 7 18.778 18.334 9.632 1.00 0.00 N ATOM 97 CA GLU A 7 19.588 19.026 8.634 1.00 0.00 C ATOM 98 C GLU A 7 19.523 18.288 7.302 1.00 0.00 C ATOM 99 O GLU A 7 19.408 17.062 7.267 1.00 0.00 O ATOM 100 CB GLU A 7 21.040 19.108 9.113 1.00 0.00 C ATOM 101 CG GLU A 7 21.849 20.006 8.169 1.00 0.00 C ATOM 102 CD GLU A 7 23.332 20.054 8.555 1.00 0.00 C ATOM 103 OE1 GLU A 7 23.726 19.392 9.506 1.00 0.00 O ATOM 104 OE2 GLU A 7 24.062 20.763 7.883 1.00 0.00 O ATOM 0 H GLU A 7 19.286 17.655 10.198 1.00 0.00 H new ATOM 0 HA GLU A 7 19.197 20.034 8.497 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.076 19.505 10.127 1.00 0.00 H new ATOM 0 HB3 GLU A 7 21.479 18.111 9.146 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.752 19.639 7.147 1.00 0.00 H new ATOM 0 HG3 GLU A 7 21.437 21.015 8.186 1.00 0.00 H new ATOM 111 N ILE A 8 19.599 19.037 6.205 1.00 0.00 N ATOM 112 CA ILE A 8 19.501 18.436 4.880 1.00 0.00 C ATOM 113 C ILE A 8 20.838 17.802 4.467 1.00 0.00 C ATOM 114 O ILE A 8 21.892 18.352 4.797 1.00 0.00 O ATOM 115 CB ILE A 8 19.094 19.493 3.850 1.00 0.00 C ATOM 116 CG1 ILE A 8 20.114 20.636 3.844 1.00 0.00 C ATOM 117 CG2 ILE A 8 17.716 20.049 4.207 1.00 0.00 C ATOM 118 CD1 ILE A 8 19.811 21.582 2.681 1.00 0.00 C ATOM 0 H ILE A 8 19.727 20.049 6.207 1.00 0.00 H new ATOM 0 HA ILE A 8 18.741 17.655 4.917 1.00 0.00 H new ATOM 0 HB ILE A 8 19.061 19.034 2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 8 20.074 21.179 4.788 1.00 0.00 H new ATOM 0 HG13 ILE A 8 21.124 20.236 3.749 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.426 20.802 3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 8 16.986 19.240 4.205 1.00 0.00 H new ATOM 0 HG23 ILE A 8 17.752 20.503 5.197 1.00 0.00 H new ATOM 0 HD11 ILE A 8 20.536 22.396 2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 8 19.873 21.034 1.741 1.00 0.00 H new ATOM 0 HD13 ILE A 8 18.807 21.991 2.797 1.00 0.00 H new ATOM 130 N PRO A 9 20.844 16.672 3.788 1.00 0.00 N ATOM 131 CA PRO A 9 22.117 16.075 3.277 1.00 0.00 C ATOM 132 C PRO A 9 22.759 16.945 2.198 1.00 0.00 C ATOM 133 O PRO A 9 22.059 17.623 1.445 1.00 0.00 O ATOM 134 CB PRO A 9 21.708 14.713 2.712 1.00 0.00 C ATOM 135 CG PRO A 9 20.261 14.842 2.389 1.00 0.00 C ATOM 136 CD PRO A 9 19.688 15.842 3.390 1.00 0.00 C ATOM 0 HA PRO A 9 22.866 15.991 4.065 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.289 14.465 1.824 1.00 0.00 H new ATOM 0 HB3 PRO A 9 21.880 13.918 3.438 1.00 0.00 H new ATOM 0 HG2 PRO A 9 20.120 15.191 1.366 1.00 0.00 H new ATOM 0 HG3 PRO A 9 19.757 13.879 2.469 1.00 0.00 H new ATOM 0 HD2 PRO A 9 18.901 16.447 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 9 19.248 15.336 4.249 1.00 0.00 H new ATOM 144 N PHE A 10 24.089 16.929 2.124 1.00 0.00 N ATOM 145 CA PHE A 10 24.799 17.676 1.086 1.00 0.00 C ATOM 146 C PHE A 10 24.298 17.256 -0.300 1.00 0.00 C ATOM 147 O PHE A 10 23.951 16.087 -0.486 1.00 0.00 O ATOM 148 CB PHE A 10 26.303 17.418 1.191 1.00 0.00 C ATOM 149 CG PHE A 10 26.893 17.835 2.518 1.00 0.00 C ATOM 150 CD1 PHE A 10 26.944 16.922 3.578 1.00 0.00 C ATOM 151 CD2 PHE A 10 27.387 19.134 2.687 1.00 0.00 C ATOM 152 CE1 PHE A 10 27.490 17.310 4.808 1.00 0.00 C ATOM 153 CE2 PHE A 10 27.932 19.520 3.918 1.00 0.00 C ATOM 154 CZ PHE A 10 27.983 18.608 4.978 1.00 0.00 C ATOM 0 H PHE A 10 24.692 16.412 2.764 1.00 0.00 H new ATOM 0 HA PHE A 10 24.608 18.740 1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 10 26.494 16.356 1.035 1.00 0.00 H new ATOM 0 HB3 PHE A 10 26.813 17.954 0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 10 26.563 15.920 3.447 1.00 0.00 H new ATOM 0 HD2 PHE A 10 27.348 19.838 1.869 1.00 0.00 H new ATOM 0 HE1 PHE A 10 27.530 16.606 5.626 1.00 0.00 H new ATOM 0 HE2 PHE A 10 28.313 20.522 4.049 1.00 0.00 H new ATOM 0 HZ PHE A 10 28.403 18.906 5.927 1.00 0.00 H new ATOM 164 N PRO A 11 24.246 18.150 -1.267 1.00 0.00 N ATOM 165 CA PRO A 11 23.600 17.825 -2.579 1.00 0.00 C ATOM 166 C PRO A 11 24.158 16.572 -3.267 1.00 0.00 C ATOM 167 O PRO A 11 23.394 15.872 -3.935 1.00 0.00 O ATOM 168 CB PRO A 11 23.853 19.063 -3.446 1.00 0.00 C ATOM 169 CG PRO A 11 24.155 20.174 -2.499 1.00 0.00 C ATOM 170 CD PRO A 11 24.761 19.534 -1.253 1.00 0.00 C ATOM 0 HA PRO A 11 22.545 17.596 -2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 11 24.685 18.897 -4.130 1.00 0.00 H new ATOM 0 HB3 PRO A 11 22.981 19.297 -4.056 1.00 0.00 H new ATOM 0 HG2 PRO A 11 24.850 20.885 -2.946 1.00 0.00 H new ATOM 0 HG3 PRO A 11 23.249 20.727 -2.249 1.00 0.00 H new ATOM 0 HD2 PRO A 11 25.850 19.553 -1.285 1.00 0.00 H new ATOM 0 HD3 PRO A 11 24.460 20.062 -0.348 1.00 0.00 H new ATOM 178 N PRO A 12 25.431 16.259 -3.147 1.00 0.00 N ATOM 179 CA PRO A 12 25.927 14.899 -3.518 1.00 0.00 C ATOM 180 C PRO A 12 25.229 13.823 -2.693 1.00 0.00 C ATOM 181 O PRO A 12 24.971 14.029 -1.507 1.00 0.00 O ATOM 182 CB PRO A 12 27.427 14.938 -3.213 1.00 0.00 C ATOM 183 CG PRO A 12 27.797 16.382 -3.221 1.00 0.00 C ATOM 184 CD PRO A 12 26.551 17.151 -2.790 1.00 0.00 C ATOM 0 HA PRO A 12 25.726 14.656 -4.562 1.00 0.00 H new ATOM 0 HB2 PRO A 12 27.643 14.483 -2.246 1.00 0.00 H new ATOM 0 HB3 PRO A 12 27.994 14.383 -3.960 1.00 0.00 H new ATOM 0 HG2 PRO A 12 28.626 16.574 -2.540 1.00 0.00 H new ATOM 0 HG3 PRO A 12 28.121 16.694 -4.214 1.00 0.00 H new ATOM 0 HD2 PRO A 12 26.565 17.364 -1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 12 26.477 18.109 -3.305 1.00 0.00 H new ATOM 192 N THR A 13 24.924 12.676 -3.302 1.00 0.00 N ATOM 193 CA THR A 13 24.330 11.565 -2.557 1.00 0.00 C ATOM 194 C THR A 13 25.140 10.271 -2.752 1.00 0.00 C ATOM 195 O THR A 13 26.136 10.057 -2.051 1.00 0.00 O ATOM 196 CB THR A 13 22.857 11.410 -2.968 1.00 0.00 C ATOM 197 OG1 THR A 13 22.174 12.636 -2.745 1.00 0.00 O ATOM 198 CG2 THR A 13 22.204 10.303 -2.138 1.00 0.00 C ATOM 0 H THR A 13 25.075 12.493 -4.294 1.00 0.00 H new ATOM 0 HA THR A 13 24.361 11.781 -1.489 1.00 0.00 H new ATOM 0 HB THR A 13 22.801 11.148 -4.025 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.235 12.540 -3.008 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.160 10.196 -2.432 1.00 0.00 H new ATOM 0 HG22 THR A 13 22.728 9.363 -2.310 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.259 10.561 -1.080 1.00 0.00 H new ATOM 206 N SER A 14 24.752 9.412 -3.704 1.00 0.00 N ATOM 207 CA SER A 14 25.459 8.152 -3.897 1.00 0.00 C ATOM 208 C SER A 14 26.926 8.390 -4.238 1.00 0.00 C ATOM 209 O SER A 14 27.797 7.626 -3.814 1.00 0.00 O ATOM 210 CB SER A 14 24.797 7.353 -5.022 1.00 0.00 C ATOM 211 OG SER A 14 24.999 8.030 -6.255 1.00 0.00 O ATOM 0 H SER A 14 23.968 9.567 -4.338 1.00 0.00 H new ATOM 0 HA SER A 14 25.409 7.590 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.221 6.350 -5.070 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.731 7.240 -4.826 1.00 0.00 H new ATOM 0 HG SER A 14 24.579 7.522 -6.980 1.00 0.00 H new ATOM 217 N ILE A 15 27.208 9.462 -4.984 1.00 0.00 N ATOM 218 CA ILE A 15 28.592 9.766 -5.330 1.00 0.00 C ATOM 219 C ILE A 15 29.426 9.982 -4.061 1.00 0.00 C ATOM 220 O ILE A 15 30.593 9.583 -4.006 1.00 0.00 O ATOM 221 CB ILE A 15 28.607 10.984 -6.279 1.00 0.00 C ATOM 222 CG1 ILE A 15 29.917 11.052 -7.086 1.00 0.00 C ATOM 223 CG2 ILE A 15 28.357 12.306 -5.537 1.00 0.00 C ATOM 224 CD1 ILE A 15 31.153 11.272 -6.202 1.00 0.00 C ATOM 0 H ILE A 15 26.515 10.115 -5.350 1.00 0.00 H new ATOM 0 HA ILE A 15 29.052 8.927 -5.853 1.00 0.00 H new ATOM 0 HB ILE A 15 27.782 10.843 -6.977 1.00 0.00 H new ATOM 0 HG12 ILE A 15 30.039 10.127 -7.649 1.00 0.00 H new ATOM 0 HG13 ILE A 15 29.848 11.861 -7.813 1.00 0.00 H new ATOM 0 HG21 ILE A 15 28.377 13.132 -6.248 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.383 12.271 -5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 15 29.133 12.454 -4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 15 32.045 11.311 -6.827 1.00 0.00 H new ATOM 0 HD12 ILE A 15 31.049 12.211 -5.659 1.00 0.00 H new ATOM 0 HD13 ILE A 15 31.243 10.450 -5.492 1.00 0.00 H new ATOM 236 N LEU A 16 28.818 10.565 -3.023 1.00 0.00 N ATOM 237 CA LEU A 16 29.520 10.715 -1.752 1.00 0.00 C ATOM 238 C LEU A 16 29.899 9.349 -1.182 1.00 0.00 C ATOM 239 O LEU A 16 30.994 9.173 -0.639 1.00 0.00 O ATOM 240 CB LEU A 16 28.620 11.461 -0.754 1.00 0.00 C ATOM 241 CG LEU A 16 29.432 12.285 0.262 1.00 0.00 C ATOM 242 CD1 LEU A 16 30.453 11.410 0.997 1.00 0.00 C ATOM 243 CD2 LEU A 16 30.156 13.429 -0.452 1.00 0.00 C ATOM 0 H LEU A 16 27.866 10.931 -3.038 1.00 0.00 H new ATOM 0 HA LEU A 16 30.433 11.286 -1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 16 27.947 12.122 -1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 16 27.998 10.742 -0.221 1.00 0.00 H new ATOM 0 HG LEU A 16 28.737 12.692 0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 16 31.011 12.020 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.933 10.615 1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.143 10.971 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.728 14.007 0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.831 13.020 -1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.425 14.076 -0.936 1.00 0.00 H new ATOM 255 N LEU A 17 29.017 8.363 -1.362 1.00 0.00 N ATOM 256 CA LEU A 17 29.330 7.009 -0.915 1.00 0.00 C ATOM 257 C LEU A 17 30.577 6.479 -1.617 1.00 0.00 C ATOM 258 O LEU A 17 31.414 5.816 -1.000 1.00 0.00 O ATOM 259 CB LEU A 17 28.138 6.087 -1.199 1.00 0.00 C ATOM 260 CG LEU A 17 28.334 4.733 -0.500 1.00 0.00 C ATOM 261 CD1 LEU A 17 26.968 4.129 -0.152 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.089 3.771 -1.428 1.00 0.00 C ATOM 0 H LEU A 17 28.104 8.473 -1.803 1.00 0.00 H new ATOM 0 HA LEU A 17 29.527 7.033 0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.217 6.554 -0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.033 5.938 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 17 28.911 4.885 0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.110 3.169 0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.430 4.805 0.513 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.391 3.984 -1.065 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.225 2.813 -0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.516 3.623 -2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.063 4.193 -1.674 1.00 0.00 H new ATOM 274 N LEU A 18 30.734 6.828 -2.895 1.00 0.00 N ATOM 275 CA LEU A 18 31.935 6.435 -3.624 1.00 0.00 C ATOM 276 C LEU A 18 33.186 7.016 -2.972 1.00 0.00 C ATOM 277 O LEU A 18 34.226 6.358 -2.905 1.00 0.00 O ATOM 278 CB LEU A 18 31.843 6.910 -5.075 1.00 0.00 C ATOM 279 CG LEU A 18 33.021 6.351 -5.875 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.830 4.845 -6.078 1.00 0.00 C ATOM 281 CD2 LEU A 18 33.085 7.042 -7.238 1.00 0.00 C ATOM 0 H LEU A 18 30.059 7.370 -3.435 1.00 0.00 H new ATOM 0 HA LEU A 18 32.007 5.348 -3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.902 6.581 -5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.849 7.999 -5.113 1.00 0.00 H new ATOM 0 HG LEU A 18 33.948 6.532 -5.331 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.669 4.445 -6.648 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.782 4.350 -5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.903 4.666 -6.623 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.924 6.644 -7.809 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.158 6.861 -7.782 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.219 8.114 -7.096 1.00 0.00 H new ATOM 293 N LEU A 19 33.073 8.243 -2.459 1.00 0.00 N ATOM 294 CA LEU A 19 34.186 8.847 -1.734 1.00 0.00 C ATOM 295 C LEU A 19 34.563 8.016 -0.509 1.00 0.00 C ATOM 296 O LEU A 19 35.743 7.862 -0.191 1.00 0.00 O ATOM 297 CB LEU A 19 33.805 10.268 -1.307 1.00 0.00 C ATOM 298 CG LEU A 19 35.049 11.032 -0.825 1.00 0.00 C ATOM 299 CD1 LEU A 19 34.878 12.529 -1.103 1.00 0.00 C ATOM 300 CD2 LEU A 19 35.242 10.815 0.682 1.00 0.00 C ATOM 0 H LEU A 19 32.239 8.826 -2.531 1.00 0.00 H new ATOM 0 HA LEU A 19 35.052 8.881 -2.395 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.347 10.796 -2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 19 33.062 10.229 -0.510 1.00 0.00 H new ATOM 0 HG LEU A 19 35.923 10.660 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 19 35.762 13.066 -0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 19 34.750 12.688 -2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 19 34.000 12.899 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.125 11.359 1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 19 34.366 11.180 1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 19 35.373 9.752 0.883 1.00 0.00 H new ATOM 312 N ALA A 20 33.561 7.414 0.131 1.00 0.00 N ATOM 313 CA ALA A 20 33.823 6.565 1.288 1.00 0.00 C ATOM 314 C ALA A 20 34.679 5.368 0.898 1.00 0.00 C ATOM 315 O ALA A 20 35.620 5.001 1.607 1.00 0.00 O ATOM 316 CB ALA A 20 32.502 6.075 1.883 1.00 0.00 C ATOM 0 H ALA A 20 32.578 7.497 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 20 34.363 7.154 2.029 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.705 5.442 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 20 31.903 6.931 2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.955 5.503 1.133 1.00 0.00 H new ATOM 322 N CYS A 21 34.377 4.787 -0.262 1.00 0.00 N ATOM 323 CA CYS A 21 35.149 3.642 -0.729 1.00 0.00 C ATOM 324 C CYS A 21 36.611 4.024 -0.924 1.00 0.00 C ATOM 325 O CYS A 21 37.517 3.264 -0.570 1.00 0.00 O ATOM 326 CB CYS A 21 34.574 3.128 -2.051 1.00 0.00 C ATOM 327 SG CYS A 21 32.882 2.544 -1.787 1.00 0.00 S ATOM 0 H CYS A 21 33.622 5.082 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 21 35.088 2.856 0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.584 3.922 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.193 2.319 -2.439 1.00 0.00 H new ATOM 0 HG CYS A 21 32.393 2.110 -2.910 1.00 0.00 H new ATOM 333 N ILE A 22 36.840 5.218 -1.471 1.00 0.00 N ATOM 334 CA ILE A 22 38.208 5.690 -1.659 1.00 0.00 C ATOM 335 C ILE A 22 38.938 5.788 -0.318 1.00 0.00 C ATOM 336 O ILE A 22 40.139 5.523 -0.237 1.00 0.00 O ATOM 337 CB ILE A 22 38.199 7.059 -2.357 1.00 0.00 C ATOM 338 CG1 ILE A 22 37.466 6.944 -3.697 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.634 7.529 -2.618 1.00 0.00 C ATOM 340 CD1 ILE A 22 37.297 8.334 -4.313 1.00 0.00 C ATOM 0 H ILE A 22 36.114 5.862 -1.785 1.00 0.00 H new ATOM 0 HA ILE A 22 38.738 4.972 -2.285 1.00 0.00 H new ATOM 0 HB ILE A 22 37.693 7.778 -1.713 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.027 6.301 -4.375 1.00 0.00 H new ATOM 0 HG13 ILE A 22 36.491 6.480 -3.550 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.615 8.500 -3.113 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.167 7.615 -1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.143 6.807 -3.256 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.775 8.249 -5.266 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.718 8.963 -3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 22 38.277 8.782 -4.475 1.00 0.00 H new ATOM 352 N PHE A 23 38.216 6.165 0.738 1.00 0.00 N ATOM 353 CA PHE A 23 38.822 6.180 2.065 1.00 0.00 C ATOM 354 C PHE A 23 39.292 4.786 2.471 1.00 0.00 C ATOM 355 O PHE A 23 40.353 4.629 3.079 1.00 0.00 O ATOM 356 CB PHE A 23 37.814 6.702 3.090 1.00 0.00 C ATOM 357 CG PHE A 23 38.406 6.916 4.464 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.395 5.876 5.401 1.00 0.00 C ATOM 359 CD2 PHE A 23 38.962 8.155 4.800 1.00 0.00 C ATOM 360 CE1 PHE A 23 38.943 6.075 6.674 1.00 0.00 C ATOM 361 CE2 PHE A 23 39.510 8.355 6.073 1.00 0.00 C ATOM 362 CZ PHE A 23 39.500 7.315 7.010 1.00 0.00 C ATOM 0 H PHE A 23 37.239 6.456 0.702 1.00 0.00 H new ATOM 0 HA PHE A 23 39.690 6.839 2.035 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.398 7.644 2.732 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.987 5.997 3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 23 37.964 4.920 5.142 1.00 0.00 H new ATOM 0 HD2 PHE A 23 38.969 8.958 4.077 1.00 0.00 H new ATOM 0 HE1 PHE A 23 38.936 5.272 7.397 1.00 0.00 H new ATOM 0 HE2 PHE A 23 39.940 9.311 6.332 1.00 0.00 H new ATOM 0 HZ PHE A 23 39.922 7.469 7.992 1.00 0.00 H new ATOM 372 N LEU A 24 38.512 3.768 2.100 1.00 0.00 N ATOM 373 CA LEU A 24 38.847 2.405 2.492 1.00 0.00 C ATOM 374 C LEU A 24 40.174 1.952 1.899 1.00 0.00 C ATOM 375 O LEU A 24 40.981 1.314 2.582 1.00 0.00 O ATOM 376 CB LEU A 24 37.741 1.449 2.040 1.00 0.00 C ATOM 377 CG LEU A 24 36.398 1.873 2.643 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.289 0.971 2.100 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.450 1.740 4.167 1.00 0.00 C ATOM 0 H LEU A 24 37.664 3.861 1.541 1.00 0.00 H new ATOM 0 HA LEU A 24 38.939 2.390 3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.675 1.446 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.981 0.431 2.348 1.00 0.00 H new ATOM 0 HG LEU A 24 36.196 2.910 2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.333 1.272 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.245 1.062 1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.498 -0.064 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.493 2.043 4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.654 0.703 4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.240 2.379 4.561 1.00 0.00 H new ATOM 391 N ILE A 25 40.404 2.280 0.626 1.00 0.00 N ATOM 392 CA ILE A 25 41.694 1.946 0.028 1.00 0.00 C ATOM 393 C ILE A 25 42.836 2.695 0.707 1.00 0.00 C ATOM 394 O ILE A 25 43.931 2.149 0.857 1.00 0.00 O ATOM 395 CB ILE A 25 41.710 2.155 -1.491 1.00 0.00 C ATOM 396 CG1 ILE A 25 41.435 3.613 -1.852 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.635 1.277 -2.133 1.00 0.00 C ATOM 398 CD1 ILE A 25 41.850 3.866 -3.302 1.00 0.00 C ATOM 0 H ILE A 25 39.743 2.757 0.012 1.00 0.00 H new ATOM 0 HA ILE A 25 41.848 0.880 0.197 1.00 0.00 H new ATOM 0 HB ILE A 25 42.699 1.885 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.377 3.838 -1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 25 41.987 4.275 -1.184 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.643 1.423 -3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.837 0.230 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.657 1.551 -1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 25 41.654 4.907 -3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 25 42.914 3.658 -3.418 1.00 0.00 H new ATOM 0 HD13 ILE A 25 41.279 3.214 -3.963 1.00 0.00 H new ATOM 410 N LYS A 26 42.581 3.934 1.142 1.00 0.00 N ATOM 411 CA LYS A 26 43.652 4.731 1.726 1.00 0.00 C ATOM 412 C LYS A 26 44.221 4.080 2.981 1.00 0.00 C ATOM 413 O LYS A 26 45.441 4.047 3.170 1.00 0.00 O ATOM 414 CB LYS A 26 43.125 6.127 2.070 1.00 0.00 C ATOM 415 CG LYS A 26 44.281 7.021 2.527 1.00 0.00 C ATOM 416 CD LYS A 26 43.732 8.385 2.952 1.00 0.00 C ATOM 417 CE LYS A 26 44.894 9.333 3.257 1.00 0.00 C ATOM 418 NZ LYS A 26 45.359 9.971 1.993 1.00 0.00 N ATOM 0 H LYS A 26 41.670 4.391 1.101 1.00 0.00 H new ATOM 0 HA LYS A 26 44.454 4.802 0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.636 6.566 1.200 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.374 6.058 2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 26 44.809 6.554 3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.002 7.143 1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.109 8.800 2.160 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.098 8.275 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 26 44.578 10.097 3.967 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.713 8.784 3.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.149 10.615 2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.676 9.236 1.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 44.577 10.508 1.567 1.00 0.00 H new ATOM 432 N ILE A 27 43.339 3.526 3.820 1.00 0.00 N ATOM 433 CA ILE A 27 43.824 2.815 5.003 1.00 0.00 C ATOM 434 C ILE A 27 44.637 1.582 4.622 1.00 0.00 C ATOM 435 O ILE A 27 45.622 1.254 5.288 1.00 0.00 O ATOM 436 CB ILE A 27 42.694 2.462 5.978 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.633 1.594 5.304 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.037 3.750 6.476 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.780 0.908 6.373 1.00 0.00 C ATOM 0 H ILE A 27 42.325 3.554 3.709 1.00 0.00 H new ATOM 0 HA ILE A 27 44.489 3.501 5.528 1.00 0.00 H new ATOM 0 HB ILE A 27 43.123 1.904 6.810 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.003 2.206 4.659 1.00 0.00 H new ATOM 0 HG13 ILE A 27 42.109 0.847 4.669 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.233 3.504 7.170 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.780 4.364 6.985 1.00 0.00 H new ATOM 0 HG23 ILE A 27 41.629 4.302 5.629 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.023 0.289 5.892 1.00 0.00 H new ATOM 0 HD12 ILE A 27 41.416 0.283 7.000 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.293 1.663 6.990 1.00 0.00 H new ATOM 451 N LEU A 28 44.251 0.920 3.530 1.00 0.00 N ATOM 452 CA LEU A 28 45.037 -0.206 3.034 1.00 0.00 C ATOM 453 C LEU A 28 46.457 0.220 2.666 1.00 0.00 C ATOM 454 O LEU A 28 47.406 -0.548 2.829 1.00 0.00 O ATOM 455 CB LEU A 28 44.352 -0.816 1.807 1.00 0.00 C ATOM 456 CG LEU A 28 45.083 -2.092 1.383 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.826 -3.195 2.413 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.562 -2.543 0.017 1.00 0.00 C ATOM 0 H LEU A 28 43.418 1.139 2.984 1.00 0.00 H new ATOM 0 HA LEU A 28 45.100 -0.946 3.831 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.311 -1.042 2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.349 -0.098 0.987 1.00 0.00 H new ATOM 0 HG LEU A 28 46.153 -1.895 1.321 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.347 -4.104 2.111 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.192 -2.874 3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.756 -3.393 2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.081 -3.452 -0.288 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.492 -2.740 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.742 -1.758 -0.718 1.00 0.00 H new ATOM 470 N ALA A 29 46.600 1.449 2.172 1.00 0.00 N ATOM 471 CA ALA A 29 47.916 1.966 1.819 1.00 0.00 C ATOM 472 C ALA A 29 48.808 2.101 3.045 1.00 0.00 C ATOM 473 O ALA A 29 49.989 1.748 3.009 1.00 0.00 O ATOM 474 CB ALA A 29 47.772 3.331 1.142 1.00 0.00 C ATOM 0 H ALA A 29 45.829 2.097 2.009 1.00 0.00 H new ATOM 0 HA ALA A 29 48.381 1.258 1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.759 3.713 0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.171 3.227 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.283 4.026 1.825 1.00 0.00 H new ATOM 480 N ALA A 30 48.230 2.591 4.141 1.00 0.00 N ATOM 481 CA ALA A 30 49.007 2.766 5.363 1.00 0.00 C ATOM 482 C ALA A 30 49.544 1.428 5.854 1.00 0.00 C ATOM 483 O ALA A 30 50.709 1.316 6.249 1.00 0.00 O ATOM 484 CB ALA A 30 48.134 3.398 6.450 1.00 0.00 C ATOM 0 H ALA A 30 47.250 2.867 4.207 1.00 0.00 H new ATOM 0 HA ALA A 30 49.849 3.423 5.145 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.721 3.526 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.776 4.370 6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 30 47.283 2.749 6.656 1.00 0.00 H new ATOM 490 N SER A 31 48.706 0.398 5.776 1.00 0.00 N ATOM 491 CA SER A 31 49.143 -0.941 6.152 1.00 0.00 C ATOM 492 C SER A 31 50.309 -1.404 5.282 1.00 0.00 C ATOM 493 O SER A 31 51.237 -2.056 5.767 1.00 0.00 O ATOM 494 CB SER A 31 47.982 -1.925 6.011 1.00 0.00 C ATOM 495 OG SER A 31 46.873 -1.450 6.762 1.00 0.00 O ATOM 0 H SER A 31 47.738 0.462 5.462 1.00 0.00 H new ATOM 0 HA SER A 31 49.476 -0.909 7.189 1.00 0.00 H new ATOM 0 HB2 SER A 31 47.707 -2.033 4.962 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.281 -2.912 6.365 1.00 0.00 H new ATOM 0 HG SER A 31 46.125 -2.077 6.673 1.00 0.00 H new ATOM 501 N ALA A 32 50.285 -1.027 4.003 1.00 0.00 N ATOM 502 CA ALA A 32 51.331 -1.461 3.088 1.00 0.00 C ATOM 503 C ALA A 32 52.687 -0.923 3.522 1.00 0.00 C ATOM 504 O ALA A 32 53.680 -1.655 3.539 1.00 0.00 O ATOM 505 CB ALA A 32 51.017 -0.976 1.672 1.00 0.00 C ATOM 0 H ALA A 32 49.567 -0.434 3.587 1.00 0.00 H new ATOM 0 HA ALA A 32 51.368 -2.550 3.102 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.803 -1.304 0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.062 -1.390 1.349 1.00 0.00 H new ATOM 0 HB3 ALA A 32 50.961 0.113 1.664 1.00 0.00 H new ATOM 511 N LEU A 33 52.725 0.358 3.892 1.00 0.00 N ATOM 512 CA LEU A 33 53.982 0.951 4.333 1.00 0.00 C ATOM 513 C LEU A 33 54.531 0.224 5.557 1.00 0.00 C ATOM 514 O LEU A 33 55.744 0.035 5.680 1.00 0.00 O ATOM 515 CB LEU A 33 53.769 2.429 4.677 1.00 0.00 C ATOM 516 CG LEU A 33 53.211 3.175 3.462 1.00 0.00 C ATOM 517 CD1 LEU A 33 52.910 4.624 3.849 1.00 0.00 C ATOM 518 CD2 LEU A 33 54.242 3.163 2.329 1.00 0.00 C ATOM 0 H LEU A 33 51.923 0.988 3.895 1.00 0.00 H new ATOM 0 HA LEU A 33 54.702 0.860 3.520 1.00 0.00 H new ATOM 0 HB2 LEU A 33 53.081 2.520 5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 33 54.712 2.878 4.988 1.00 0.00 H new ATOM 0 HG LEU A 33 52.297 2.683 3.128 1.00 0.00 H new ATOM 0 HD11 LEU A 33 52.513 5.156 2.985 1.00 0.00 H new ATOM 0 HD12 LEU A 33 52.176 4.640 4.654 1.00 0.00 H new ATOM 0 HD13 LEU A 33 53.827 5.109 4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 33 53.841 3.695 1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.156 3.652 2.664 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.463 2.133 2.049 1.00 0.00 H new ATOM 530 N TRP A 34 53.636 -0.218 6.443 1.00 0.00 N ATOM 531 CA TRP A 34 54.070 -1.011 7.591 1.00 0.00 C ATOM 532 C TRP A 34 54.769 -2.297 7.151 1.00 0.00 C ATOM 533 O TRP A 34 55.733 -2.739 7.778 1.00 0.00 O ATOM 534 CB TRP A 34 52.864 -1.360 8.464 1.00 0.00 C ATOM 535 CG TRP A 34 53.236 -1.997 9.765 1.00 0.00 C ATOM 536 CD1 TRP A 34 53.197 -3.325 10.020 1.00 0.00 C ATOM 537 CD2 TRP A 34 53.697 -1.358 10.992 1.00 0.00 C ATOM 538 NE1 TRP A 34 53.605 -3.544 11.322 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.925 -2.364 11.964 1.00 0.00 C ATOM 540 CE3 TRP A 34 53.938 -0.022 11.353 1.00 0.00 C ATOM 541 CZ2 TRP A 34 54.376 -2.051 13.249 1.00 0.00 C ATOM 542 CZ3 TRP A 34 54.391 0.297 12.642 1.00 0.00 C ATOM 543 CH2 TRP A 34 54.610 -0.714 13.588 1.00 0.00 C ATOM 0 H TRP A 34 52.632 -0.046 6.390 1.00 0.00 H new ATOM 0 HA TRP A 34 54.782 -0.414 8.161 1.00 0.00 H new ATOM 0 HB2 TRP A 34 52.294 -0.452 8.662 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.209 -2.034 7.912 1.00 0.00 H new ATOM 0 HD1 TRP A 34 52.896 -4.090 9.320 1.00 0.00 H new ATOM 0 HE1 TRP A 34 53.663 -4.465 11.756 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.773 0.766 10.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 54.542 -2.834 13.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 54.572 1.328 12.907 1.00 0.00 H new ATOM 0 HH2 TRP A 34 54.959 -0.461 14.578 1.00 0.00 H new ATOM 554 N ALA A 35 54.315 -2.865 6.034 1.00 0.00 N ATOM 555 CA ALA A 35 54.956 -4.055 5.488 1.00 0.00 C ATOM 556 C ALA A 35 56.383 -3.761 5.046 1.00 0.00 C ATOM 557 O ALA A 35 57.302 -4.546 5.293 1.00 0.00 O ATOM 558 CB ALA A 35 54.151 -4.580 4.298 1.00 0.00 C ATOM 0 H ALA A 35 53.517 -2.524 5.498 1.00 0.00 H new ATOM 0 HA ALA A 35 54.989 -4.810 6.274 1.00 0.00 H new ATOM 0 HB1 ALA A 35 54.636 -5.469 3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 35 53.142 -4.833 4.624 1.00 0.00 H new ATOM 0 HB3 ALA A 35 54.101 -3.812 3.526 1.00 0.00 H new ATOM 564 N ALA A 36 56.572 -2.600 4.424 1.00 0.00 N ATOM 565 CA ALA A 36 57.886 -2.248 3.903 1.00 0.00 C ATOM 566 C ALA A 36 58.914 -2.183 5.023 1.00 0.00 C ATOM 567 O ALA A 36 60.048 -2.632 4.858 1.00 0.00 O ATOM 568 CB ALA A 36 57.820 -0.897 3.189 1.00 0.00 C ATOM 0 H ALA A 36 55.846 -1.900 4.271 1.00 0.00 H new ATOM 0 HA ALA A 36 58.190 -3.020 3.196 1.00 0.00 H new ATOM 0 HB1 ALA A 36 58.807 -0.641 2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.111 -0.956 2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.495 -0.130 3.892 1.00 0.00 H new ATOM 574 N ALA A 37 58.509 -1.637 6.167 1.00 0.00 N ATOM 575 CA ALA A 37 59.403 -1.576 7.320 1.00 0.00 C ATOM 576 C ALA A 37 59.761 -2.966 7.837 1.00 0.00 C ATOM 577 O ALA A 37 60.920 -3.223 8.186 1.00 0.00 O ATOM 578 CB ALA A 37 58.745 -0.771 8.441 1.00 0.00 C ATOM 0 H ALA A 37 57.583 -1.237 6.320 1.00 0.00 H new ATOM 0 HA ALA A 37 60.324 -1.090 6.998 1.00 0.00 H new ATOM 0 HB1 ALA A 37 59.415 -0.728 9.300 1.00 0.00 H new ATOM 0 HB2 ALA A 37 58.539 0.240 8.090 1.00 0.00 H new ATOM 0 HB3 ALA A 37 57.811 -1.251 8.734 1.00 0.00 H new ATOM 584 N TRP A 38 58.752 -3.842 7.886 1.00 0.00 N ATOM 585 CA TRP A 38 58.935 -5.209 8.371 1.00 0.00 C ATOM 586 C TRP A 38 59.981 -5.983 7.574 1.00 0.00 C ATOM 587 O TRP A 38 60.630 -6.880 8.114 1.00 0.00 O ATOM 588 CB TRP A 38 57.604 -5.959 8.314 1.00 0.00 C ATOM 589 CG TRP A 38 57.674 -7.341 8.884 1.00 0.00 C ATOM 590 CD1 TRP A 38 57.607 -8.483 8.162 1.00 0.00 C ATOM 591 CD2 TRP A 38 57.828 -7.745 10.276 1.00 0.00 C ATOM 592 NE1 TRP A 38 57.706 -9.562 9.021 1.00 0.00 N ATOM 593 CE2 TRP A 38 57.845 -9.160 10.334 1.00 0.00 C ATOM 594 CE3 TRP A 38 57.953 -7.031 11.480 1.00 0.00 C ATOM 595 CZ2 TRP A 38 57.980 -9.842 11.546 1.00 0.00 C ATOM 596 CZ3 TRP A 38 58.090 -7.712 12.700 1.00 0.00 C ATOM 597 CH2 TRP A 38 58.103 -9.112 12.734 1.00 0.00 C ATOM 0 H TRP A 38 57.799 -3.625 7.594 1.00 0.00 H new ATOM 0 HA TRP A 38 59.293 -5.137 9.398 1.00 0.00 H new ATOM 0 HB2 TRP A 38 56.851 -5.388 8.857 1.00 0.00 H new ATOM 0 HB3 TRP A 38 57.273 -6.018 7.277 1.00 0.00 H new ATOM 0 HD1 TRP A 38 57.495 -8.542 7.090 1.00 0.00 H new ATOM 0 HE1 TRP A 38 57.680 -10.536 8.721 1.00 0.00 H new ATOM 0 HE3 TRP A 38 57.944 -5.951 11.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 57.989 -10.922 11.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 58.186 -7.152 13.619 1.00 0.00 H new ATOM 0 HH2 TRP A 38 58.208 -9.628 13.677 1.00 0.00 H new ATOM 608 N HIS A 39 60.142 -5.645 6.296 1.00 0.00 N ATOM 609 CA HIS A 39 61.224 -6.221 5.510 1.00 0.00 C ATOM 610 C HIS A 39 62.505 -5.456 5.802 1.00 0.00 C ATOM 611 O HIS A 39 63.468 -6.007 6.335 1.00 0.00 O ATOM 612 CB HIS A 39 60.896 -6.141 4.018 1.00 0.00 C ATOM 613 CG HIS A 39 59.665 -6.917 3.635 1.00 0.00 C ATOM 614 ND1 HIS A 39 59.634 -8.302 3.637 1.00 0.00 N ATOM 615 CD2 HIS A 39 58.413 -6.514 3.238 1.00 0.00 C ATOM 616 CE1 HIS A 39 58.402 -8.681 3.251 1.00 0.00 C ATOM 617 NE2 HIS A 39 57.617 -7.632 2.996 1.00 0.00 N ATOM 0 H HIS A 39 59.547 -4.987 5.792 1.00 0.00 H new ATOM 0 HA HIS A 39 61.351 -7.270 5.779 1.00 0.00 H new ATOM 0 HB2 HIS A 39 60.759 -5.096 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 39 61.745 -6.515 3.446 1.00 0.00 H new ATOM 0 HD2 HIS A 39 58.094 -5.488 3.130 1.00 0.00 H new ATOM 0 HE1 HIS A 39 58.086 -9.710 3.159 1.00 0.00 H new ATOM 0 HE2 HIS A 39 56.644 -7.646 2.690 1.00 0.00 H new ATOM 625 N GLY A 40 62.499 -4.179 5.443 1.00 0.00 N ATOM 626 CA GLY A 40 63.535 -3.266 5.895 1.00 0.00 C ATOM 627 C GLY A 40 62.943 -1.892 6.188 1.00 0.00 C ATOM 628 O GLY A 40 62.321 -1.279 5.321 1.00 0.00 O ATOM 0 H GLY A 40 61.791 -3.755 4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 40 64.012 -3.662 6.792 1.00 0.00 H new ATOM 0 HA3 GLY A 40 64.310 -3.180 5.134 1.00 0.00 H new ATOM 632 N GLN A 41 63.138 -1.411 7.411 1.00 0.00 N ATOM 633 CA GLN A 41 62.911 0.004 7.714 1.00 0.00 C ATOM 634 C GLN A 41 63.729 0.887 6.773 1.00 0.00 C ATOM 635 O GLN A 41 64.839 0.529 6.383 1.00 0.00 O ATOM 636 CB GLN A 41 63.308 0.297 9.162 1.00 0.00 C ATOM 637 CG GLN A 41 62.404 -0.490 10.115 1.00 0.00 C ATOM 638 CD GLN A 41 62.841 -0.283 11.563 1.00 0.00 C ATOM 639 OE1 GLN A 41 63.967 0.143 11.827 1.00 0.00 O ATOM 640 NE2 GLN A 41 62.009 -0.563 12.528 1.00 0.00 N ATOM 0 H GLN A 41 63.450 -1.971 8.204 1.00 0.00 H new ATOM 0 HA GLN A 41 61.852 0.223 7.576 1.00 0.00 H new ATOM 0 HB2 GLN A 41 64.350 0.024 9.326 1.00 0.00 H new ATOM 0 HB3 GLN A 41 63.223 1.365 9.363 1.00 0.00 H new ATOM 0 HG2 GLN A 41 61.370 -0.169 9.992 1.00 0.00 H new ATOM 0 HG3 GLN A 41 62.440 -1.551 9.867 1.00 0.00 H new ATOM 0 HE21 GLN A 41 61.077 -0.916 12.311 1.00 0.00 H new ATOM 0 HE22 GLN A 41 62.291 -0.429 13.499 1.00 0.00 H new ATOM 649 N LYS A 42 63.175 2.041 6.412 1.00 0.00 N ATOM 650 CA LYS A 42 63.774 2.866 5.368 1.00 0.00 C ATOM 651 C LYS A 42 65.234 3.201 5.696 1.00 0.00 C ATOM 652 O LYS A 42 65.563 3.384 6.869 1.00 0.00 O ATOM 653 CB LYS A 42 62.976 4.163 5.211 1.00 0.00 C ATOM 654 CG LYS A 42 62.951 4.919 6.542 1.00 0.00 C ATOM 655 CD LYS A 42 62.010 6.119 6.431 1.00 0.00 C ATOM 656 CE LYS A 42 61.841 6.766 7.808 1.00 0.00 C ATOM 657 NZ LYS A 42 60.859 5.982 8.609 1.00 0.00 N ATOM 0 H LYS A 42 62.322 2.423 6.821 1.00 0.00 H new ATOM 0 HA LYS A 42 63.751 2.302 4.436 1.00 0.00 H new ATOM 0 HB2 LYS A 42 63.424 4.786 4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 42 61.959 3.939 4.890 1.00 0.00 H new ATOM 0 HG2 LYS A 42 62.620 4.257 7.342 1.00 0.00 H new ATOM 0 HG3 LYS A 42 63.955 5.254 6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 42 62.411 6.845 5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 42 61.041 5.800 6.046 1.00 0.00 H new ATOM 0 HE2 LYS A 42 62.800 6.803 8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 42 61.498 7.795 7.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 60.126 6.620 8.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 60.416 5.260 8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 61.348 5.518 9.401 1.00 0.00 H new ATOM 671 N PRO A 43 66.116 3.287 4.717 1.00 0.00 N ATOM 672 CA PRO A 43 67.542 3.664 4.982 1.00 0.00 C ATOM 673 C PRO A 43 67.683 5.024 5.668 1.00 0.00 C ATOM 674 O PRO A 43 68.688 5.291 6.327 1.00 0.00 O ATOM 675 CB PRO A 43 68.208 3.687 3.600 1.00 0.00 C ATOM 676 CG PRO A 43 67.309 2.904 2.707 1.00 0.00 C ATOM 677 CD PRO A 43 65.901 3.063 3.273 1.00 0.00 C ATOM 0 HA PRO A 43 68.005 2.954 5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 43 68.326 4.709 3.239 1.00 0.00 H new ATOM 0 HB3 PRO A 43 69.204 3.246 3.638 1.00 0.00 H new ATOM 0 HG2 PRO A 43 67.360 3.273 1.683 1.00 0.00 H new ATOM 0 HG3 PRO A 43 67.602 1.855 2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 43 65.379 3.902 2.813 1.00 0.00 H new ATOM 0 HD3 PRO A 43 65.296 2.174 3.093 1.00 0.00 H new ATOM 685 N GLY A 44 66.677 5.882 5.512 1.00 0.00 N ATOM 686 CA GLY A 44 66.764 7.247 6.018 1.00 0.00 C ATOM 687 C GLY A 44 67.966 7.962 5.411 1.00 0.00 C ATOM 688 O GLY A 44 68.765 8.575 6.120 1.00 0.00 O ATOM 0 H GLY A 44 65.800 5.657 5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 44 65.850 7.790 5.777 1.00 0.00 H new ATOM 0 HA3 GLY A 44 66.851 7.234 7.104 1.00 0.00 H new ATOM 692 N THR A 45 68.081 7.877 4.089 1.00 0.00 N ATOM 693 CA THR A 45 69.187 8.508 3.375 1.00 0.00 C ATOM 694 C THR A 45 69.232 10.006 3.659 1.00 0.00 C ATOM 695 O THR A 45 68.196 10.646 3.838 1.00 0.00 O ATOM 696 CB THR A 45 69.035 8.278 1.869 1.00 0.00 C ATOM 697 OG1 THR A 45 67.827 8.874 1.420 1.00 0.00 O ATOM 698 CG2 THR A 45 69.004 6.776 1.580 1.00 0.00 C ATOM 0 H THR A 45 67.423 7.378 3.491 1.00 0.00 H new ATOM 0 HA THR A 45 70.118 8.059 3.722 1.00 0.00 H new ATOM 0 HB THR A 45 69.879 8.728 1.346 1.00 0.00 H new ATOM 0 HG1 THR A 45 67.729 8.729 0.456 1.00 0.00 H new ATOM 0 HG21 THR A 45 68.896 6.614 0.508 1.00 0.00 H new ATOM 0 HG22 THR A 45 69.932 6.320 1.924 1.00 0.00 H new ATOM 0 HG23 THR A 45 68.162 6.322 2.102 1.00 0.00 H new ATOM 706 N HIS A 46 70.442 10.559 3.697 1.00 0.00 N ATOM 707 CA HIS A 46 70.623 11.987 3.945 1.00 0.00 C ATOM 708 C HIS A 46 71.454 12.620 2.833 1.00 0.00 C ATOM 709 O HIS A 46 72.540 12.126 2.578 1.00 0.00 O ATOM 710 CB HIS A 46 71.325 12.195 5.287 1.00 0.00 C ATOM 711 CG HIS A 46 70.613 11.543 6.441 1.00 0.00 C ATOM 712 ND1 HIS A 46 69.390 11.995 6.905 1.00 0.00 N ATOM 713 CD2 HIS A 46 70.942 10.470 7.233 1.00 0.00 C ATOM 714 CE1 HIS A 46 69.028 11.205 7.932 1.00 0.00 C ATOM 715 NE2 HIS A 46 69.938 10.259 8.175 1.00 0.00 N ATOM 716 OXT HIS A 46 70.991 13.588 2.253 1.00 0.00 O ATOM 0 H HIS A 46 71.310 10.041 3.560 1.00 0.00 H new ATOM 0 HA HIS A 46 69.642 12.462 3.968 1.00 0.00 H new ATOM 0 HB2 HIS A 46 72.338 11.798 5.224 1.00 0.00 H new ATOM 0 HB3 HIS A 46 71.413 13.264 5.481 1.00 0.00 H new ATOM 0 HD2 HIS A 46 71.842 9.880 7.140 1.00 0.00 H new ATOM 0 HE1 HIS A 46 68.112 11.322 8.492 1.00 0.00 H new ATOM 0 HE2 HIS A 46 69.905 9.537 8.895 1.00 0.00 H new TER 724 HIS A 46