USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 292 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 : X 16 GLN : amide:sc= -0.406 K(o=-0.41,f=-2!) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 52 SER OG : rot 180:sc= 0 USER MOD Single : X 60 MET CE :methyl 153:sc= -0.0811 (180deg=-0.815) USER MOD Single : X 61 TYR OH : rot 117:sc= -0.0777 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 34.461 -11.743 16.533 1.00 0.00 N ATOM 61 CA LEU X 6 33.580 -10.883 15.753 1.00 0.00 C ATOM 62 C LEU X 6 34.160 -10.641 14.364 1.00 0.00 C ATOM 63 O LEU X 6 34.869 -9.660 14.137 1.00 0.00 O ATOM 64 CB LEU X 6 33.395 -9.542 16.469 1.00 0.00 C ATOM 65 CG LEU X 6 32.784 -9.781 17.851 1.00 0.00 C ATOM 66 CD1 LEU X 6 32.730 -8.461 18.621 1.00 0.00 C ATOM 67 CD2 LEU X 6 31.365 -10.332 17.692 1.00 0.00 C ATOM 0 HA LEU X 6 32.615 -11.379 15.651 1.00 0.00 H new ATOM 0 HB2 LEU X 6 34.355 -9.035 16.567 1.00 0.00 H new ATOM 0 HB3 LEU X 6 32.748 -8.890 15.882 1.00 0.00 H new ATOM 0 HG LEU X 6 33.396 -10.498 18.398 1.00 0.00 H new ATOM 0 HD11 LEU X 6 32.295 -8.632 19.606 1.00 0.00 H new ATOM 0 HD12 LEU X 6 33.739 -8.064 18.734 1.00 0.00 H new ATOM 0 HD13 LEU X 6 32.118 -7.745 18.073 1.00 0.00 H new ATOM 0 HD21 LEU X 6 30.929 -10.503 18.676 1.00 0.00 H new ATOM 0 HD22 LEU X 6 30.755 -9.614 17.144 1.00 0.00 H new ATOM 0 HD23 LEU X 6 31.399 -11.273 17.142 1.00 0.00 H new ATOM 79 N CYS X 7 33.851 -11.540 13.435 1.00 0.00 N ATOM 80 CA CYS X 7 34.337 -11.409 12.067 1.00 0.00 C ATOM 81 C CYS X 7 33.230 -11.750 11.071 1.00 0.00 C ATOM 82 O CYS X 7 32.340 -12.549 11.367 1.00 0.00 O ATOM 83 CB CYS X 7 35.529 -12.337 11.844 1.00 0.00 C ATOM 84 SG CYS X 7 36.869 -11.877 12.970 1.00 0.00 S ATOM 0 H CYS X 7 33.270 -12.362 13.603 1.00 0.00 H new ATOM 0 HA CYS X 7 34.648 -10.376 11.909 1.00 0.00 H new ATOM 0 HB2 CYS X 7 35.235 -13.372 12.015 1.00 0.00 H new ATOM 0 HB3 CYS X 7 35.868 -12.269 10.810 1.00 0.00 H new ATOM 89 N GLY X 8 33.297 -11.145 9.888 1.00 0.00 N ATOM 90 CA GLY X 8 32.301 -11.404 8.854 1.00 0.00 C ATOM 91 C GLY X 8 31.165 -10.391 8.925 1.00 0.00 C ATOM 92 O GLY X 8 31.357 -9.258 9.364 1.00 0.00 O ATOM 0 H GLY X 8 34.023 -10.479 9.624 1.00 0.00 H new ATOM 0 HA2 GLY X 8 32.771 -11.360 7.872 1.00 0.00 H new ATOM 0 HA3 GLY X 8 31.903 -12.412 8.972 1.00 0.00 H new ATOM 96 N ALA X 9 29.984 -10.806 8.486 1.00 0.00 N ATOM 97 CA ALA X 9 28.820 -9.927 8.499 1.00 0.00 C ATOM 98 C ALA X 9 28.502 -9.489 9.926 1.00 0.00 C ATOM 99 O ALA X 9 28.077 -8.356 10.157 1.00 0.00 O ATOM 100 CB ALA X 9 27.611 -10.645 7.899 1.00 0.00 C ATOM 0 H ALA X 9 29.806 -11.741 8.118 1.00 0.00 H new ATOM 0 HA ALA X 9 29.046 -9.045 7.900 1.00 0.00 H new ATOM 0 HB1 ALA X 9 26.748 -9.979 7.914 1.00 0.00 H new ATOM 0 HB2 ALA X 9 27.831 -10.931 6.870 1.00 0.00 H new ATOM 0 HB3 ALA X 9 27.391 -11.538 8.484 1.00 0.00 H new ATOM 106 N GLU X 10 28.698 -10.396 10.876 1.00 0.00 N ATOM 107 CA GLU X 10 28.416 -10.094 12.275 1.00 0.00 C ATOM 108 C GLU X 10 29.253 -8.910 12.746 1.00 0.00 C ATOM 109 O GLU X 10 28.757 -8.028 13.448 1.00 0.00 O ATOM 110 CB GLU X 10 28.728 -11.314 13.144 1.00 0.00 C ATOM 111 CG GLU X 10 27.693 -12.408 12.882 1.00 0.00 C ATOM 112 CD GLU X 10 28.085 -13.686 13.615 1.00 0.00 C ATOM 113 OE1 GLU X 10 29.216 -13.764 14.066 1.00 0.00 O ATOM 114 OE2 GLU X 10 27.248 -14.568 13.718 1.00 0.00 O ATOM 0 H GLU X 10 29.048 -11.339 10.706 1.00 0.00 H new ATOM 0 HA GLU X 10 27.360 -9.840 12.367 1.00 0.00 H new ATOM 0 HB2 GLU X 10 29.729 -11.685 12.922 1.00 0.00 H new ATOM 0 HB3 GLU X 10 28.718 -11.035 14.198 1.00 0.00 H new ATOM 0 HG2 GLU X 10 26.709 -12.076 13.214 1.00 0.00 H new ATOM 0 HG3 GLU X 10 27.620 -12.601 11.812 1.00 0.00 H new ATOM 121 N LEU X 11 30.521 -8.888 12.347 1.00 0.00 N ATOM 122 CA LEU X 11 31.411 -7.797 12.720 1.00 0.00 C ATOM 123 C LEU X 11 30.945 -6.480 12.103 1.00 0.00 C ATOM 124 O LEU X 11 30.932 -5.437 12.763 1.00 0.00 O ATOM 125 CB LEU X 11 32.833 -8.102 12.262 1.00 0.00 C ATOM 126 CG LEU X 11 33.752 -6.934 12.627 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.727 -6.713 14.142 1.00 0.00 C ATOM 128 CD2 LEU X 11 35.185 -7.256 12.184 1.00 0.00 C ATOM 0 H LEU X 11 30.952 -9.609 11.769 1.00 0.00 H new ATOM 0 HA LEU X 11 31.392 -7.699 13.805 1.00 0.00 H new ATOM 0 HB2 LEU X 11 33.189 -9.018 12.733 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.851 -8.269 11.185 1.00 0.00 H new ATOM 0 HG LEU X 11 33.406 -6.031 12.124 1.00 0.00 H new ATOM 0 HD11 LEU X 11 34.382 -5.881 14.399 1.00 0.00 H new ATOM 0 HD12 LEU X 11 32.709 -6.485 14.460 1.00 0.00 H new ATOM 0 HD13 LEU X 11 34.071 -7.615 14.647 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.841 -6.425 12.443 1.00 0.00 H new ATOM 0 HD22 LEU X 11 35.527 -8.160 12.688 1.00 0.00 H new ATOM 0 HD23 LEU X 11 35.206 -7.412 11.105 1.00 0.00 H new ATOM 140 N VAL X 12 30.552 -6.536 10.835 1.00 0.00 N ATOM 141 CA VAL X 12 30.073 -5.345 10.138 1.00 0.00 C ATOM 142 C VAL X 12 28.840 -4.779 10.824 1.00 0.00 C ATOM 143 O VAL X 12 28.708 -3.568 10.983 1.00 0.00 O ATOM 144 CB VAL X 12 29.746 -5.686 8.684 1.00 0.00 C ATOM 145 CG1 VAL X 12 28.915 -4.565 8.069 1.00 0.00 C ATOM 146 CG2 VAL X 12 31.055 -5.836 7.892 1.00 0.00 C ATOM 0 H VAL X 12 30.555 -7.386 10.271 1.00 0.00 H new ATOM 0 HA VAL X 12 30.861 -4.592 10.164 1.00 0.00 H new ATOM 0 HB VAL X 12 29.182 -6.618 8.649 1.00 0.00 H new ATOM 0 HG11 VAL X 12 28.683 -4.810 7.033 1.00 0.00 H new ATOM 0 HG12 VAL X 12 27.988 -4.449 8.631 1.00 0.00 H new ATOM 0 HG13 VAL X 12 29.479 -3.633 8.104 1.00 0.00 H new ATOM 0 HG21 VAL X 12 30.827 -6.079 6.854 1.00 0.00 H new ATOM 0 HG22 VAL X 12 31.613 -4.901 7.931 1.00 0.00 H new ATOM 0 HG23 VAL X 12 31.655 -6.635 8.328 1.00 0.00 H new ATOM 156 N ASP X 13 27.939 -5.668 11.225 1.00 0.00 N ATOM 157 CA ASP X 13 26.715 -5.248 11.897 1.00 0.00 C ATOM 158 C ASP X 13 27.048 -4.505 13.187 1.00 0.00 C ATOM 159 O ASP X 13 26.400 -3.516 13.532 1.00 0.00 O ATOM 160 CB ASP X 13 25.847 -6.467 12.215 1.00 0.00 C ATOM 161 CG ASP X 13 24.515 -6.019 12.807 1.00 0.00 C ATOM 162 OD1 ASP X 13 24.326 -4.821 12.951 1.00 0.00 O ATOM 163 OD2 ASP X 13 23.705 -6.877 13.110 1.00 0.00 O ATOM 0 H ASP X 13 28.031 -6.676 11.098 1.00 0.00 H new ATOM 0 HA ASP X 13 26.166 -4.579 11.234 1.00 0.00 H new ATOM 0 HB2 ASP X 13 25.675 -7.047 11.309 1.00 0.00 H new ATOM 0 HB3 ASP X 13 26.365 -7.120 12.918 1.00 0.00 H new ATOM 168 N ALA X 14 28.062 -4.989 13.901 1.00 0.00 N ATOM 169 CA ALA X 14 28.469 -4.361 15.154 1.00 0.00 C ATOM 170 C ALA X 14 28.894 -2.915 14.911 1.00 0.00 C ATOM 171 O ALA X 14 28.551 -2.021 15.685 1.00 0.00 O ATOM 172 CB ALA X 14 29.631 -5.139 15.772 1.00 0.00 C ATOM 0 H ALA X 14 28.612 -5.806 13.636 1.00 0.00 H new ATOM 0 HA ALA X 14 27.621 -4.370 15.839 1.00 0.00 H new ATOM 0 HB1 ALA X 14 29.930 -4.665 16.707 1.00 0.00 H new ATOM 0 HB2 ALA X 14 29.318 -6.165 15.969 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.474 -5.143 15.081 1.00 0.00 H new ATOM 178 N LEU X 15 29.638 -2.695 13.831 1.00 0.00 N ATOM 179 CA LEU X 15 30.093 -1.347 13.494 1.00 0.00 C ATOM 180 C LEU X 15 28.906 -0.422 13.259 1.00 0.00 C ATOM 181 O LEU X 15 28.885 0.709 13.744 1.00 0.00 O ATOM 182 CB LEU X 15 30.962 -1.394 12.235 1.00 0.00 C ATOM 183 CG LEU X 15 32.308 -2.038 12.565 1.00 0.00 C ATOM 184 CD1 LEU X 15 33.049 -2.369 11.269 1.00 0.00 C ATOM 185 CD2 LEU X 15 33.148 -1.058 13.391 1.00 0.00 C ATOM 0 H LEU X 15 29.937 -3.422 13.180 1.00 0.00 H new ATOM 0 HA LEU X 15 30.678 -0.961 14.329 1.00 0.00 H new ATOM 0 HB2 LEU X 15 30.457 -1.962 11.454 1.00 0.00 H new ATOM 0 HB3 LEU X 15 31.115 -0.386 11.848 1.00 0.00 H new ATOM 0 HG LEU X 15 32.143 -2.953 13.133 1.00 0.00 H new ATOM 0 HD11 LEU X 15 34.009 -2.828 11.506 1.00 0.00 H new ATOM 0 HD12 LEU X 15 32.452 -3.061 10.675 1.00 0.00 H new ATOM 0 HD13 LEU X 15 33.215 -1.454 10.701 1.00 0.00 H new ATOM 0 HD21 LEU X 15 34.109 -1.513 13.629 1.00 0.00 H new ATOM 0 HD22 LEU X 15 33.311 -0.145 12.818 1.00 0.00 H new ATOM 0 HD23 LEU X 15 32.622 -0.817 14.315 1.00 0.00 H new ATOM 197 N GLN X 16 27.913 -0.913 12.524 1.00 0.00 N ATOM 198 CA GLN X 16 26.718 -0.128 12.246 1.00 0.00 C ATOM 199 C GLN X 16 25.927 0.119 13.526 1.00 0.00 C ATOM 200 O GLN X 16 25.377 1.194 13.726 1.00 0.00 O ATOM 201 CB GLN X 16 25.836 -0.855 11.231 1.00 0.00 C ATOM 202 CG GLN X 16 24.643 0.028 10.866 1.00 0.00 C ATOM 203 CD GLN X 16 25.127 1.318 10.211 1.00 0.00 C ATOM 204 OE1 GLN X 16 24.985 2.398 10.786 1.00 0.00 O ATOM 205 NE2 GLN X 16 25.693 1.270 9.037 1.00 0.00 N ATOM 0 H GLN X 16 27.913 -1.846 12.112 1.00 0.00 H new ATOM 0 HA GLN X 16 27.028 0.832 11.833 1.00 0.00 H new ATOM 0 HB2 GLN X 16 26.413 -1.093 10.337 1.00 0.00 H new ATOM 0 HB3 GLN X 16 25.488 -1.801 11.647 1.00 0.00 H new ATOM 0 HG2 GLN X 16 23.979 -0.507 10.187 1.00 0.00 H new ATOM 0 HG3 GLN X 16 24.065 0.260 11.761 1.00 0.00 H new ATOM 0 HE21 GLN X 16 25.809 0.374 8.563 1.00 0.00 H new ATOM 0 HE22 GLN X 16 26.019 2.128 8.593 1.00 0.00 H new ATOM 214 N PHE X 17 25.873 -0.890 14.384 1.00 0.00 N ATOM 215 CA PHE X 17 25.146 -0.772 15.639 1.00 0.00 C ATOM 216 C PHE X 17 25.713 0.352 16.496 1.00 0.00 C ATOM 217 O PHE X 17 24.972 1.197 17.000 1.00 0.00 O ATOM 218 CB PHE X 17 25.228 -2.091 16.417 1.00 0.00 C ATOM 219 CG PHE X 17 24.764 -1.874 17.839 1.00 0.00 C ATOM 220 CD1 PHE X 17 23.402 -1.921 18.152 1.00 0.00 C ATOM 221 CD2 PHE X 17 25.705 -1.616 18.844 1.00 0.00 C ATOM 222 CE1 PHE X 17 22.980 -1.714 19.472 1.00 0.00 C ATOM 223 CE2 PHE X 17 25.285 -1.410 20.162 1.00 0.00 C ATOM 224 CZ PHE X 17 23.922 -1.458 20.477 1.00 0.00 C ATOM 0 H PHE X 17 26.321 -1.794 14.235 1.00 0.00 H new ATOM 0 HA PHE X 17 24.106 -0.544 15.406 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.610 -2.848 15.934 1.00 0.00 H new ATOM 0 HB3 PHE X 17 26.252 -2.464 16.411 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.676 -2.117 17.377 1.00 0.00 H new ATOM 0 HD2 PHE X 17 26.756 -1.576 18.601 1.00 0.00 H new ATOM 0 HE1 PHE X 17 21.928 -1.752 19.715 1.00 0.00 H new ATOM 0 HE2 PHE X 17 26.012 -1.214 20.936 1.00 0.00 H new ATOM 0 HZ PHE X 17 23.597 -1.298 21.494 1.00 0.00 H new ATOM 234 N VAL X 18 27.029 0.349 16.666 1.00 0.00 N ATOM 235 CA VAL X 18 27.682 1.362 17.484 1.00 0.00 C ATOM 236 C VAL X 18 27.511 2.748 16.875 1.00 0.00 C ATOM 237 O VAL X 18 27.181 3.706 17.573 1.00 0.00 O ATOM 238 CB VAL X 18 29.172 1.041 17.620 1.00 0.00 C ATOM 239 CG1 VAL X 18 29.880 2.186 18.344 1.00 0.00 C ATOM 240 CG2 VAL X 18 29.348 -0.254 18.422 1.00 0.00 C ATOM 0 H VAL X 18 27.660 -0.337 16.252 1.00 0.00 H new ATOM 0 HA VAL X 18 27.215 1.357 18.469 1.00 0.00 H new ATOM 0 HB VAL X 18 29.605 0.916 16.627 1.00 0.00 H new ATOM 0 HG11 VAL X 18 30.941 1.955 18.440 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.759 3.107 17.774 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.446 2.313 19.336 1.00 0.00 H new ATOM 0 HG21 VAL X 18 30.410 -0.481 18.518 1.00 0.00 H new ATOM 0 HG22 VAL X 18 28.912 -0.130 19.413 1.00 0.00 H new ATOM 0 HG23 VAL X 18 28.847 -1.073 17.906 1.00 0.00 H new ATOM 250 N CYS X 19 27.748 2.847 15.574 1.00 0.00 N ATOM 251 CA CYS X 19 27.634 4.122 14.882 1.00 0.00 C ATOM 252 C CYS X 19 26.182 4.593 14.864 1.00 0.00 C ATOM 253 O CYS X 19 25.901 5.787 14.999 1.00 0.00 O ATOM 254 CB CYS X 19 28.147 3.981 13.449 1.00 0.00 C ATOM 255 SG CYS X 19 29.905 3.521 13.464 1.00 0.00 S ATOM 0 H CYS X 19 28.019 2.064 14.980 1.00 0.00 H new ATOM 0 HA CYS X 19 28.235 4.861 15.412 1.00 0.00 H new ATOM 0 HB2 CYS X 19 27.569 3.224 12.919 1.00 0.00 H new ATOM 0 HB3 CYS X 19 28.012 4.919 12.911 1.00 0.00 H new ATOM 260 N GLY X 20 25.263 3.652 14.692 1.00 0.00 N ATOM 261 CA GLY X 20 23.843 3.979 14.653 1.00 0.00 C ATOM 262 C GLY X 20 23.537 4.939 13.508 1.00 0.00 C ATOM 263 O GLY X 20 23.946 4.712 12.370 1.00 0.00 O ATOM 0 H GLY X 20 25.473 2.661 14.578 1.00 0.00 H new ATOM 0 HA2 GLY X 20 23.259 3.067 14.534 1.00 0.00 H new ATOM 0 HA3 GLY X 20 23.543 4.428 15.600 1.00 0.00 H new ATOM 267 N ASP X 21 22.820 6.012 13.819 1.00 0.00 N ATOM 268 CA ASP X 21 22.462 6.998 12.808 1.00 0.00 C ATOM 269 C ASP X 21 23.713 7.580 12.159 1.00 0.00 C ATOM 270 O ASP X 21 23.717 7.893 10.968 1.00 0.00 O ATOM 271 CB ASP X 21 21.643 8.126 13.443 1.00 0.00 C ATOM 272 CG ASP X 21 20.251 7.619 13.811 1.00 0.00 C ATOM 273 OD1 ASP X 21 19.889 6.552 13.342 1.00 0.00 O ATOM 274 OD2 ASP X 21 19.571 8.303 14.557 1.00 0.00 O ATOM 0 H ASP X 21 22.477 6.220 14.757 1.00 0.00 H new ATOM 0 HA ASP X 21 21.866 6.503 12.042 1.00 0.00 H new ATOM 0 HB2 ASP X 21 22.150 8.498 14.333 1.00 0.00 H new ATOM 0 HB3 ASP X 21 21.562 8.963 12.749 1.00 0.00 H new ATOM 279 N ARG X 22 24.768 7.727 12.950 1.00 0.00 N ATOM 280 CA ARG X 22 26.017 8.285 12.445 1.00 0.00 C ATOM 281 C ARG X 22 26.589 7.403 11.339 1.00 0.00 C ATOM 282 O ARG X 22 27.137 7.903 10.355 1.00 0.00 O ATOM 283 CB ARG X 22 27.034 8.404 13.583 1.00 0.00 C ATOM 284 CG ARG X 22 26.539 9.429 14.606 1.00 0.00 C ATOM 285 CD ARG X 22 26.588 10.827 13.995 1.00 0.00 C ATOM 286 NE ARG X 22 25.290 11.184 13.435 1.00 0.00 N ATOM 287 CZ ARG X 22 25.142 12.261 12.669 1.00 0.00 C ATOM 288 NH1 ARG X 22 26.170 13.022 12.403 1.00 0.00 N ATOM 289 NH2 ARG X 22 23.969 12.559 12.180 1.00 0.00 N ATOM 0 H ARG X 22 24.785 7.470 13.937 1.00 0.00 H new ATOM 0 HA ARG X 22 25.812 9.274 12.036 1.00 0.00 H new ATOM 0 HB2 ARG X 22 27.174 7.435 14.062 1.00 0.00 H new ATOM 0 HB3 ARG X 22 28.003 8.708 13.188 1.00 0.00 H new ATOM 0 HG2 ARG X 22 25.520 9.190 14.911 1.00 0.00 H new ATOM 0 HG3 ARG X 22 27.158 9.391 15.503 1.00 0.00 H new ATOM 0 HD2 ARG X 22 26.875 11.553 14.756 1.00 0.00 H new ATOM 0 HD3 ARG X 22 27.350 10.864 13.216 1.00 0.00 H new ATOM 0 HE ARG X 22 24.480 10.597 13.634 1.00 0.00 H new ATOM 0 HH11 ARG X 22 27.088 12.790 12.783 1.00 0.00 H new ATOM 0 HH12 ARG X 22 26.055 13.848 11.815 1.00 0.00 H new ATOM 0 HH21 ARG X 22 23.165 11.966 12.385 1.00 0.00 H new ATOM 0 HH22 ARG X 22 23.856 13.385 11.593 1.00 0.00 H new ATOM 303 N GLY X 23 26.458 6.092 11.508 1.00 0.00 N ATOM 304 CA GLY X 23 26.964 5.151 10.514 1.00 0.00 C ATOM 305 C GLY X 23 28.477 5.264 10.375 1.00 0.00 C ATOM 306 O GLY X 23 29.139 5.913 11.187 1.00 0.00 O ATOM 0 H GLY X 23 26.010 5.659 12.316 1.00 0.00 H new ATOM 0 HA2 GLY X 23 26.697 4.134 10.802 1.00 0.00 H new ATOM 0 HA3 GLY X 23 26.491 5.345 9.551 1.00 0.00 H new ATOM 310 N PHE X 24 29.019 4.640 9.335 1.00 0.00 N ATOM 311 CA PHE X 24 30.457 4.690 9.091 1.00 0.00 C ATOM 312 C PHE X 24 30.756 4.496 7.608 1.00 0.00 C ATOM 313 O PHE X 24 29.930 3.969 6.864 1.00 0.00 O ATOM 314 CB PHE X 24 31.159 3.602 9.905 1.00 0.00 C ATOM 315 CG PHE X 24 30.741 2.243 9.397 1.00 0.00 C ATOM 316 CD1 PHE X 24 31.540 1.567 8.467 1.00 0.00 C ATOM 317 CD2 PHE X 24 29.554 1.661 9.853 1.00 0.00 C ATOM 318 CE1 PHE X 24 31.152 0.308 7.995 1.00 0.00 C ATOM 319 CE2 PHE X 24 29.165 0.401 9.383 1.00 0.00 C ATOM 320 CZ PHE X 24 29.964 -0.274 8.452 1.00 0.00 C ATOM 0 H PHE X 24 28.490 4.098 8.652 1.00 0.00 H new ATOM 0 HA PHE X 24 30.827 5.668 9.397 1.00 0.00 H new ATOM 0 HB2 PHE X 24 32.240 3.715 9.826 1.00 0.00 H new ATOM 0 HB3 PHE X 24 30.905 3.701 10.960 1.00 0.00 H new ATOM 0 HD1 PHE X 24 32.456 2.017 8.114 1.00 0.00 H new ATOM 0 HD2 PHE X 24 28.937 2.184 10.568 1.00 0.00 H new ATOM 0 HE1 PHE X 24 31.769 -0.214 7.279 1.00 0.00 H new ATOM 0 HE2 PHE X 24 28.250 -0.050 9.738 1.00 0.00 H new ATOM 0 HZ PHE X 24 29.663 -1.245 8.086 1.00 0.00 H new ATOM 330 N TYR X 25 31.941 4.924 7.189 1.00 0.00 N ATOM 331 CA TYR X 25 32.338 4.793 5.791 1.00 0.00 C ATOM 332 C TYR X 25 33.858 4.751 5.668 1.00 0.00 C ATOM 333 O TYR X 25 34.576 5.054 6.622 1.00 0.00 O ATOM 334 CB TYR X 25 31.791 5.966 4.976 1.00 0.00 C ATOM 335 CG TYR X 25 32.508 7.234 5.376 1.00 0.00 C ATOM 336 CD1 TYR X 25 33.666 7.627 4.692 1.00 0.00 C ATOM 337 CD2 TYR X 25 32.017 8.018 6.426 1.00 0.00 C ATOM 338 CE1 TYR X 25 34.333 8.800 5.059 1.00 0.00 C ATOM 339 CE2 TYR X 25 32.684 9.193 6.793 1.00 0.00 C ATOM 340 CZ TYR X 25 33.842 9.583 6.110 1.00 0.00 C ATOM 341 OH TYR X 25 34.498 10.742 6.473 1.00 0.00 O ATOM 0 H TYR X 25 32.639 5.361 7.791 1.00 0.00 H new ATOM 0 HA TYR X 25 31.926 3.861 5.404 1.00 0.00 H new ATOM 0 HB2 TYR X 25 31.928 5.778 3.911 1.00 0.00 H new ATOM 0 HB3 TYR X 25 30.720 6.072 5.145 1.00 0.00 H new ATOM 0 HD1 TYR X 25 34.044 7.023 3.880 1.00 0.00 H new ATOM 0 HD2 TYR X 25 31.124 7.717 6.953 1.00 0.00 H new ATOM 0 HE1 TYR X 25 35.226 9.101 4.532 1.00 0.00 H new ATOM 0 HE2 TYR X 25 32.305 9.799 7.603 1.00 0.00 H new ATOM 0 HH TYR X 25 34.025 11.166 7.219 1.00 0.00 H new ATOM 613 N ILE X 44 39.474 -1.017 10.066 1.00 0.00 N ATOM 614 CA ILE X 44 38.729 -1.154 11.315 1.00 0.00 C ATOM 615 C ILE X 44 38.189 -2.572 11.462 1.00 0.00 C ATOM 616 O ILE X 44 38.071 -3.087 12.574 1.00 0.00 O ATOM 617 CB ILE X 44 37.569 -0.157 11.339 1.00 0.00 C ATOM 618 CG1 ILE X 44 36.549 -0.532 10.260 1.00 0.00 C ATOM 619 CG2 ILE X 44 38.097 1.253 11.068 1.00 0.00 C ATOM 620 CD1 ILE X 44 35.394 0.471 10.276 1.00 0.00 C ATOM 0 HA ILE X 44 39.403 -0.947 12.146 1.00 0.00 H new ATOM 0 HB ILE X 44 37.092 -0.184 12.319 1.00 0.00 H new ATOM 0 HG12 ILE X 44 37.026 -0.537 9.280 1.00 0.00 H new ATOM 0 HG13 ILE X 44 36.172 -1.539 10.436 1.00 0.00 H new ATOM 0 HG21 ILE X 44 37.269 1.961 11.086 1.00 0.00 H new ATOM 0 HG22 ILE X 44 38.822 1.524 11.835 1.00 0.00 H new ATOM 0 HG23 ILE X 44 38.577 1.280 10.090 1.00 0.00 H new ATOM 0 HD11 ILE X 44 34.669 0.203 9.508 1.00 0.00 H new ATOM 0 HD12 ILE X 44 34.911 0.454 11.253 1.00 0.00 H new ATOM 0 HD13 ILE X 44 35.778 1.472 10.079 1.00 0.00 H new ATOM 632 N VAL X 45 37.864 -3.197 10.335 1.00 0.00 N ATOM 633 CA VAL X 45 37.340 -4.555 10.350 1.00 0.00 C ATOM 634 C VAL X 45 38.397 -5.541 10.829 1.00 0.00 C ATOM 635 O VAL X 45 38.124 -6.398 11.664 1.00 0.00 O ATOM 636 CB VAL X 45 36.871 -4.948 8.948 1.00 0.00 C ATOM 637 CG1 VAL X 45 36.594 -6.454 8.904 1.00 0.00 C ATOM 638 CG2 VAL X 45 35.582 -4.190 8.610 1.00 0.00 C ATOM 0 H VAL X 45 37.954 -2.786 9.406 1.00 0.00 H new ATOM 0 HA VAL X 45 36.497 -4.587 11.040 1.00 0.00 H new ATOM 0 HB VAL X 45 37.646 -4.697 8.224 1.00 0.00 H new ATOM 0 HG11 VAL X 45 36.260 -6.733 7.905 1.00 0.00 H new ATOM 0 HG12 VAL X 45 37.506 -6.999 9.147 1.00 0.00 H new ATOM 0 HG13 VAL X 45 35.819 -6.703 9.629 1.00 0.00 H new ATOM 0 HG21 VAL X 45 35.247 -4.469 7.611 1.00 0.00 H new ATOM 0 HG22 VAL X 45 34.810 -4.444 9.336 1.00 0.00 H new ATOM 0 HG23 VAL X 45 35.772 -3.117 8.642 1.00 0.00 H new ATOM 648 N ASP X 46 39.601 -5.411 10.289 1.00 0.00 N ATOM 649 CA ASP X 46 40.692 -6.298 10.659 1.00 0.00 C ATOM 650 C ASP X 46 41.064 -6.112 12.122 1.00 0.00 C ATOM 651 O ASP X 46 41.412 -7.070 12.809 1.00 0.00 O ATOM 652 CB ASP X 46 41.917 -6.023 9.779 1.00 0.00 C ATOM 653 CG ASP X 46 41.663 -6.524 8.359 1.00 0.00 C ATOM 654 OD1 ASP X 46 40.702 -7.250 8.171 1.00 0.00 O ATOM 655 OD2 ASP X 46 42.435 -6.174 7.482 1.00 0.00 O ATOM 0 H ASP X 46 39.845 -4.703 9.597 1.00 0.00 H new ATOM 0 HA ASP X 46 40.361 -7.326 10.509 1.00 0.00 H new ATOM 0 HB2 ASP X 46 42.131 -4.954 9.764 1.00 0.00 H new ATOM 0 HB3 ASP X 46 42.794 -6.518 10.197 1.00 0.00 H new ATOM 660 N GLU X 47 41.007 -4.871 12.591 1.00 0.00 N ATOM 661 CA GLU X 47 41.376 -4.580 13.970 1.00 0.00 C ATOM 662 C GLU X 47 40.468 -5.319 14.943 1.00 0.00 C ATOM 663 O GLU X 47 40.944 -6.007 15.841 1.00 0.00 O ATOM 664 CB GLU X 47 41.265 -3.071 14.219 1.00 0.00 C ATOM 665 CG GLU X 47 41.663 -2.757 15.663 1.00 0.00 C ATOM 666 CD GLU X 47 41.758 -1.248 15.867 1.00 0.00 C ATOM 667 OE1 GLU X 47 41.624 -0.531 14.890 1.00 0.00 O ATOM 668 OE2 GLU X 47 41.964 -0.835 16.996 1.00 0.00 O ATOM 0 H GLU X 47 40.713 -4.061 12.045 1.00 0.00 H new ATOM 0 HA GLU X 47 42.401 -4.912 14.131 1.00 0.00 H new ATOM 0 HB2 GLU X 47 41.911 -2.530 13.528 1.00 0.00 H new ATOM 0 HB3 GLU X 47 40.245 -2.736 14.031 1.00 0.00 H new ATOM 0 HG2 GLU X 47 40.929 -3.179 16.350 1.00 0.00 H new ATOM 0 HG3 GLU X 47 42.621 -3.224 15.894 1.00 0.00 H new ATOM 675 N CYS X 48 39.166 -5.175 14.756 1.00 0.00 N ATOM 676 CA CYS X 48 38.208 -5.833 15.630 1.00 0.00 C ATOM 677 C CYS X 48 38.187 -7.337 15.380 1.00 0.00 C ATOM 678 O CYS X 48 38.110 -8.133 16.314 1.00 0.00 O ATOM 679 CB CYS X 48 36.811 -5.254 15.394 1.00 0.00 C ATOM 680 SG CYS X 48 36.756 -3.535 15.964 1.00 0.00 S ATOM 0 H CYS X 48 38.750 -4.613 14.013 1.00 0.00 H new ATOM 0 HA CYS X 48 38.509 -5.658 16.663 1.00 0.00 H new ATOM 0 HB2 CYS X 48 36.561 -5.304 14.334 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.067 -5.847 15.925 1.00 0.00 H new ATOM 685 N CYS X 49 38.250 -7.717 14.108 1.00 0.00 N ATOM 686 CA CYS X 49 38.228 -9.124 13.740 1.00 0.00 C ATOM 687 C CYS X 49 39.414 -9.861 14.352 1.00 0.00 C ATOM 688 O CYS X 49 39.251 -10.926 14.951 1.00 0.00 O ATOM 689 CB CYS X 49 38.266 -9.269 12.217 1.00 0.00 C ATOM 690 SG CYS X 49 38.258 -11.028 11.769 1.00 0.00 S ATOM 0 H CYS X 49 38.316 -7.073 13.320 1.00 0.00 H new ATOM 0 HA CYS X 49 37.307 -9.562 14.124 1.00 0.00 H new ATOM 0 HB2 CYS X 49 37.407 -8.767 11.773 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.158 -8.786 11.818 1.00 0.00 H new ATOM 695 N PHE X 50 40.605 -9.289 14.200 1.00 0.00 N ATOM 696 CA PHE X 50 41.817 -9.905 14.743 1.00 0.00 C ATOM 697 C PHE X 50 42.024 -9.488 16.191 1.00 0.00 C ATOM 698 O PHE X 50 41.923 -10.305 17.100 1.00 0.00 O ATOM 699 CB PHE X 50 43.027 -9.490 13.905 1.00 0.00 C ATOM 700 CG PHE X 50 42.984 -10.208 12.573 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.163 -9.731 11.540 1.00 0.00 C ATOM 702 CD2 PHE X 50 43.773 -11.345 12.367 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.129 -10.393 10.308 1.00 0.00 C ATOM 704 CE2 PHE X 50 43.739 -12.009 11.135 1.00 0.00 C ATOM 705 CZ PHE X 50 42.918 -11.533 10.105 1.00 0.00 C ATOM 0 H PHE X 50 40.759 -8.408 13.710 1.00 0.00 H new ATOM 0 HA PHE X 50 41.705 -10.989 14.706 1.00 0.00 H new ATOM 0 HB2 PHE X 50 43.023 -8.411 13.750 1.00 0.00 H new ATOM 0 HB3 PHE X 50 43.949 -9.733 14.432 1.00 0.00 H new ATOM 0 HD1 PHE X 50 41.556 -8.851 11.696 1.00 0.00 H new ATOM 0 HD2 PHE X 50 44.409 -11.711 13.159 1.00 0.00 H new ATOM 0 HE1 PHE X 50 41.495 -10.026 9.514 1.00 0.00 H new ATOM 0 HE2 PHE X 50 44.346 -12.889 10.979 1.00 0.00 H new ATOM 0 HZ PHE X 50 42.893 -12.045 9.154 1.00 0.00 H new ATOM 715 N ARG X 51 42.311 -8.208 16.393 1.00 0.00 N ATOM 716 CA ARG X 51 42.523 -7.687 17.737 1.00 0.00 C ATOM 717 C ARG X 51 41.188 -7.443 18.433 1.00 0.00 C ATOM 718 O ARG X 51 40.143 -7.376 17.783 1.00 0.00 O ATOM 719 CB ARG X 51 43.314 -6.378 17.676 1.00 0.00 C ATOM 720 CG ARG X 51 44.715 -6.654 17.130 1.00 0.00 C ATOM 721 CD ARG X 51 45.464 -5.335 16.965 1.00 0.00 C ATOM 722 NE ARG X 51 45.672 -4.703 18.264 1.00 0.00 N ATOM 723 CZ ARG X 51 46.140 -3.461 18.359 1.00 0.00 C ATOM 724 NH1 ARG X 51 46.422 -2.781 17.280 1.00 0.00 N ATOM 725 NH2 ARG X 51 46.317 -2.919 19.535 1.00 0.00 N ATOM 0 H ARG X 51 42.402 -7.516 15.649 1.00 0.00 H new ATOM 0 HA ARG X 51 43.089 -8.425 18.305 1.00 0.00 H new ATOM 0 HB2 ARG X 51 42.799 -5.659 17.039 1.00 0.00 H new ATOM 0 HB3 ARG X 51 43.380 -5.934 18.669 1.00 0.00 H new ATOM 0 HG2 ARG X 51 45.259 -7.311 17.809 1.00 0.00 H new ATOM 0 HG3 ARG X 51 44.649 -7.170 16.172 1.00 0.00 H new ATOM 0 HD2 ARG X 51 46.425 -5.513 16.482 1.00 0.00 H new ATOM 0 HD3 ARG X 51 44.899 -4.667 16.315 1.00 0.00 H new ATOM 0 HE ARG X 51 45.455 -5.223 19.114 1.00 0.00 H new ATOM 0 HH11 ARG X 51 46.284 -3.202 16.361 1.00 0.00 H new ATOM 0 HH12 ARG X 51 46.781 -1.829 17.356 1.00 0.00 H new ATOM 0 HH21 ARG X 51 46.096 -3.448 20.379 1.00 0.00 H new ATOM 0 HH22 ARG X 51 46.676 -1.967 19.609 1.00 0.00 H new ATOM 739 N SER X 52 41.228 -7.311 19.755 1.00 0.00 N ATOM 740 CA SER X 52 40.013 -7.069 20.524 1.00 0.00 C ATOM 741 C SER X 52 39.786 -5.571 20.706 1.00 0.00 C ATOM 742 O SER X 52 40.222 -4.981 21.696 1.00 0.00 O ATOM 743 CB SER X 52 40.122 -7.739 21.895 1.00 0.00 C ATOM 744 OG SER X 52 40.188 -9.147 21.723 1.00 0.00 O ATOM 0 H SER X 52 42.081 -7.367 20.312 1.00 0.00 H new ATOM 0 HA SER X 52 39.169 -7.491 19.979 1.00 0.00 H new ATOM 0 HB2 SER X 52 41.010 -7.383 22.418 1.00 0.00 H new ATOM 0 HB3 SER X 52 39.262 -7.476 22.511 1.00 0.00 H new ATOM 0 HG SER X 52 40.260 -9.581 22.599 1.00 0.00 H new ATOM 750 N CYS X 53 39.100 -4.959 19.742 1.00 0.00 N ATOM 751 CA CYS X 53 38.820 -3.529 19.807 1.00 0.00 C ATOM 752 C CYS X 53 37.702 -3.248 20.807 1.00 0.00 C ATOM 753 O CYS X 53 36.868 -4.112 21.077 1.00 0.00 O ATOM 754 CB CYS X 53 38.418 -3.013 18.425 1.00 0.00 C ATOM 755 SG CYS X 53 36.796 -3.674 17.973 1.00 0.00 S ATOM 0 H CYS X 53 38.731 -5.428 18.914 1.00 0.00 H new ATOM 0 HA CYS X 53 39.722 -3.014 20.136 1.00 0.00 H new ATOM 0 HB2 CYS X 53 38.389 -1.923 18.428 1.00 0.00 H new ATOM 0 HB3 CYS X 53 39.161 -3.310 17.685 1.00 0.00 H new ATOM 760 N ASP X 54 37.692 -2.037 21.350 1.00 0.00 N ATOM 761 CA ASP X 54 36.677 -1.654 22.324 1.00 0.00 C ATOM 762 C ASP X 54 35.651 -0.720 21.696 1.00 0.00 C ATOM 763 O ASP X 54 35.828 -0.258 20.567 1.00 0.00 O ATOM 764 CB ASP X 54 37.337 -0.962 23.520 1.00 0.00 C ATOM 765 CG ASP X 54 38.111 -1.980 24.350 1.00 0.00 C ATOM 766 OD1 ASP X 54 37.909 -3.164 24.142 1.00 0.00 O ATOM 767 OD2 ASP X 54 38.896 -1.560 25.185 1.00 0.00 O ATOM 0 H ASP X 54 38.371 -1.307 21.134 1.00 0.00 H new ATOM 0 HA ASP X 54 36.167 -2.557 22.661 1.00 0.00 H new ATOM 0 HB2 ASP X 54 38.009 -0.178 23.171 1.00 0.00 H new ATOM 0 HB3 ASP X 54 36.578 -0.480 24.136 1.00 0.00 H new ATOM 772 N LEU X 55 34.579 -0.446 22.430 1.00 0.00 N ATOM 773 CA LEU X 55 33.529 0.436 21.931 1.00 0.00 C ATOM 774 C LEU X 55 34.117 1.767 21.480 1.00 0.00 C ATOM 775 O LEU X 55 33.654 2.362 20.506 1.00 0.00 O ATOM 776 CB LEU X 55 32.490 0.682 23.028 1.00 0.00 C ATOM 777 CG LEU X 55 31.343 -0.318 22.881 1.00 0.00 C ATOM 778 CD1 LEU X 55 30.500 0.049 21.655 1.00 0.00 C ATOM 779 CD2 LEU X 55 31.912 -1.730 22.705 1.00 0.00 C ATOM 0 H LEU X 55 34.414 -0.818 23.365 1.00 0.00 H new ATOM 0 HA LEU X 55 33.051 -0.045 21.078 1.00 0.00 H new ATOM 0 HB2 LEU X 55 32.952 0.579 24.010 1.00 0.00 H new ATOM 0 HB3 LEU X 55 32.109 1.701 22.960 1.00 0.00 H new ATOM 0 HG LEU X 55 30.719 -0.288 23.774 1.00 0.00 H new ATOM 0 HD11 LEU X 55 29.682 -0.664 21.549 1.00 0.00 H new ATOM 0 HD12 LEU X 55 30.093 1.052 21.780 1.00 0.00 H new ATOM 0 HD13 LEU X 55 31.124 0.019 20.762 1.00 0.00 H new ATOM 0 HD21 LEU X 55 31.093 -2.442 22.600 1.00 0.00 H new ATOM 0 HD22 LEU X 55 32.537 -1.762 21.812 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.511 -1.992 23.577 1.00 0.00 H new ATOM 791 N ARG X 56 35.142 2.227 22.188 1.00 0.00 N ATOM 792 CA ARG X 56 35.786 3.490 21.847 1.00 0.00 C ATOM 793 C ARG X 56 36.330 3.447 20.423 1.00 0.00 C ATOM 794 O ARG X 56 36.180 4.403 19.665 1.00 0.00 O ATOM 795 CB ARG X 56 36.933 3.769 22.822 1.00 0.00 C ATOM 796 CG ARG X 56 37.614 5.086 22.445 1.00 0.00 C ATOM 797 CD ARG X 56 38.644 5.452 23.515 1.00 0.00 C ATOM 798 NE ARG X 56 39.347 6.674 23.139 1.00 0.00 N ATOM 799 CZ ARG X 56 38.796 7.871 23.323 1.00 0.00 C ATOM 800 NH1 ARG X 56 37.603 7.970 23.847 1.00 0.00 N ATOM 801 NH2 ARG X 56 39.448 8.947 22.979 1.00 0.00 N ATOM 0 H ARG X 56 35.542 1.749 22.995 1.00 0.00 H new ATOM 0 HA ARG X 56 35.044 4.285 21.917 1.00 0.00 H new ATOM 0 HB2 ARG X 56 36.552 3.823 23.842 1.00 0.00 H new ATOM 0 HB3 ARG X 56 37.655 2.953 22.794 1.00 0.00 H new ATOM 0 HG2 ARG X 56 38.100 4.991 21.474 1.00 0.00 H new ATOM 0 HG3 ARG X 56 36.871 5.879 22.354 1.00 0.00 H new ATOM 0 HD2 ARG X 56 38.148 5.590 24.476 1.00 0.00 H new ATOM 0 HD3 ARG X 56 39.357 4.637 23.638 1.00 0.00 H new ATOM 0 HE ARG X 56 40.278 6.609 22.727 1.00 0.00 H new ATOM 0 HH11 ARG X 56 37.093 7.129 24.116 1.00 0.00 H new ATOM 0 HH12 ARG X 56 37.182 8.889 23.987 1.00 0.00 H new ATOM 0 HH21 ARG X 56 40.379 8.870 22.569 1.00 0.00 H new ATOM 0 HH22 ARG X 56 39.027 9.865 23.119 1.00 0.00 H new ATOM 815 N ARG X 57 36.954 2.328 20.061 1.00 0.00 N ATOM 816 CA ARG X 57 37.505 2.171 18.723 1.00 0.00 C ATOM 817 C ARG X 57 36.400 2.238 17.674 1.00 0.00 C ATOM 818 O ARG X 57 36.552 2.887 16.639 1.00 0.00 O ATOM 819 CB ARG X 57 38.236 0.834 18.613 1.00 0.00 C ATOM 820 CG ARG X 57 39.745 1.076 18.561 1.00 0.00 C ATOM 821 CD ARG X 57 40.266 1.362 19.967 1.00 0.00 C ATOM 822 NE ARG X 57 40.230 0.148 20.776 1.00 0.00 N ATOM 823 CZ ARG X 57 40.519 0.177 22.074 1.00 0.00 C ATOM 824 NH1 ARG X 57 40.840 1.305 22.651 1.00 0.00 N ATOM 825 NH2 ARG X 57 40.479 -0.924 22.775 1.00 0.00 N ATOM 0 H ARG X 57 37.089 1.523 20.673 1.00 0.00 H new ATOM 0 HA ARG X 57 38.208 2.985 18.544 1.00 0.00 H new ATOM 0 HB2 ARG X 57 37.988 0.202 19.466 1.00 0.00 H new ATOM 0 HB3 ARG X 57 37.912 0.304 17.718 1.00 0.00 H new ATOM 0 HG2 ARG X 57 40.249 0.204 18.146 1.00 0.00 H new ATOM 0 HG3 ARG X 57 39.966 1.916 17.902 1.00 0.00 H new ATOM 0 HD2 ARG X 57 41.286 1.742 19.914 1.00 0.00 H new ATOM 0 HD3 ARG X 57 39.661 2.138 20.436 1.00 0.00 H new ATOM 0 HE ARG X 57 39.979 -0.738 20.338 1.00 0.00 H new ATOM 0 HH11 ARG X 57 40.869 2.167 22.106 1.00 0.00 H new ATOM 0 HH12 ARG X 57 41.061 1.324 23.647 1.00 0.00 H new ATOM 0 HH21 ARG X 57 40.226 -1.805 22.327 1.00 0.00 H new ATOM 0 HH22 ARG X 57 40.700 -0.903 23.770 1.00 0.00 H new ATOM 839 N LEU X 58 35.285 1.569 17.952 1.00 0.00 N ATOM 840 CA LEU X 58 34.154 1.570 17.030 1.00 0.00 C ATOM 841 C LEU X 58 33.628 2.988 16.828 1.00 0.00 C ATOM 842 O LEU X 58 33.309 3.391 15.711 1.00 0.00 O ATOM 843 CB LEU X 58 33.039 0.679 17.573 1.00 0.00 C ATOM 844 CG LEU X 58 33.351 -0.781 17.259 1.00 0.00 C ATOM 845 CD1 LEU X 58 33.932 -1.465 18.498 1.00 0.00 C ATOM 846 CD2 LEU X 58 32.065 -1.501 16.835 1.00 0.00 C ATOM 0 H LEU X 58 35.141 1.023 18.802 1.00 0.00 H new ATOM 0 HA LEU X 58 34.491 1.182 16.069 1.00 0.00 H new ATOM 0 HB2 LEU X 58 32.942 0.817 18.650 1.00 0.00 H new ATOM 0 HB3 LEU X 58 32.085 0.961 17.128 1.00 0.00 H new ATOM 0 HG LEU X 58 34.078 -0.825 16.448 1.00 0.00 H new ATOM 0 HD11 LEU X 58 34.153 -2.507 18.268 1.00 0.00 H new ATOM 0 HD12 LEU X 58 34.849 -0.957 18.798 1.00 0.00 H new ATOM 0 HD13 LEU X 58 33.209 -1.418 19.312 1.00 0.00 H new ATOM 0 HD21 LEU X 58 32.289 -2.544 16.611 1.00 0.00 H new ATOM 0 HD22 LEU X 58 31.337 -1.452 17.645 1.00 0.00 H new ATOM 0 HD23 LEU X 58 31.654 -1.019 15.948 1.00 0.00 H new ATOM 858 N ASP X 59 33.546 3.736 17.917 1.00 0.00 N ATOM 859 CA ASP X 59 33.066 5.116 17.854 1.00 0.00 C ATOM 860 C ASP X 59 33.985 5.959 16.974 1.00 0.00 C ATOM 861 O ASP X 59 33.530 6.834 16.240 1.00 0.00 O ATOM 862 CB ASP X 59 33.007 5.718 19.258 1.00 0.00 C ATOM 863 CG ASP X 59 31.881 5.072 20.056 1.00 0.00 C ATOM 864 OD1 ASP X 59 30.994 4.510 19.440 1.00 0.00 O ATOM 865 OD2 ASP X 59 31.930 5.138 21.271 1.00 0.00 O ATOM 0 H ASP X 59 33.803 3.418 18.851 1.00 0.00 H new ATOM 0 HA ASP X 59 32.065 5.113 17.422 1.00 0.00 H new ATOM 0 HB2 ASP X 59 33.958 5.566 19.768 1.00 0.00 H new ATOM 0 HB3 ASP X 59 32.848 6.794 19.195 1.00 0.00 H new ATOM 870 N MET X 60 35.283 5.691 17.055 1.00 0.00 N ATOM 871 CA MET X 60 36.258 6.433 16.266 1.00 0.00 C ATOM 872 C MET X 60 36.030 6.208 14.775 1.00 0.00 C ATOM 873 O MET X 60 36.172 7.128 13.969 1.00 0.00 O ATOM 874 CB MET X 60 37.677 5.993 16.637 1.00 0.00 C ATOM 875 CG MET X 60 38.016 6.492 18.044 1.00 0.00 C ATOM 876 SD MET X 60 39.611 5.807 18.558 1.00 0.00 S ATOM 877 CE MET X 60 40.644 6.752 17.413 1.00 0.00 C ATOM 0 H MET X 60 35.683 4.970 17.655 1.00 0.00 H new ATOM 0 HA MET X 60 36.136 7.494 16.484 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.754 4.906 16.597 1.00 0.00 H new ATOM 0 HB3 MET X 60 38.392 6.390 15.917 1.00 0.00 H new ATOM 0 HG2 MET X 60 38.055 7.581 18.056 1.00 0.00 H new ATOM 0 HG3 MET X 60 37.237 6.193 18.745 1.00 0.00 H new ATOM 0 HE1 MET X 60 41.641 6.871 17.836 1.00 0.00 H new ATOM 0 HE2 MET X 60 40.714 6.222 16.463 1.00 0.00 H new ATOM 0 HE3 MET X 60 40.200 7.734 17.248 1.00 0.00 H new ATOM 887 N TYR X 61 35.679 4.980 14.418 1.00 0.00 N ATOM 888 CA TYR X 61 35.441 4.639 13.025 1.00 0.00 C ATOM 889 C TYR X 61 34.125 5.254 12.541 1.00 0.00 C ATOM 890 O TYR X 61 33.943 5.501 11.346 1.00 0.00 O ATOM 891 CB TYR X 61 35.382 3.119 12.857 1.00 0.00 C ATOM 892 CG TYR X 61 36.517 2.487 13.621 1.00 0.00 C ATOM 893 CD1 TYR X 61 36.309 1.295 14.316 1.00 0.00 C ATOM 894 CD2 TYR X 61 37.777 3.097 13.637 1.00 0.00 C ATOM 895 CE1 TYR X 61 37.355 0.708 15.034 1.00 0.00 C ATOM 896 CE2 TYR X 61 38.827 2.511 14.352 1.00 0.00 C ATOM 897 CZ TYR X 61 38.615 1.316 15.051 1.00 0.00 C ATOM 898 OH TYR X 61 39.649 0.740 15.758 1.00 0.00 O ATOM 0 H TYR X 61 35.554 4.207 15.072 1.00 0.00 H new ATOM 0 HA TYR X 61 36.262 5.038 12.430 1.00 0.00 H new ATOM 0 HB2 TYR X 61 34.428 2.739 13.221 1.00 0.00 H new ATOM 0 HB3 TYR X 61 35.448 2.856 11.801 1.00 0.00 H new ATOM 0 HD1 TYR X 61 35.337 0.825 14.299 1.00 0.00 H new ATOM 0 HD2 TYR X 61 37.938 4.019 13.098 1.00 0.00 H new ATOM 0 HE1 TYR X 61 37.191 -0.213 15.574 1.00 0.00 H new ATOM 0 HE2 TYR X 61 39.800 2.980 14.365 1.00 0.00 H new ATOM 0 HH TYR X 61 40.364 0.481 15.140 1.00 0.00 H new ATOM 908 N CYS X 62 33.211 5.499 13.473 1.00 0.00 N ATOM 909 CA CYS X 62 31.918 6.082 13.133 1.00 0.00 C ATOM 910 C CYS X 62 32.100 7.474 12.536 1.00 0.00 C ATOM 911 O CYS X 62 33.117 8.130 12.764 1.00 0.00 O ATOM 912 CB CYS X 62 31.042 6.175 14.383 1.00 0.00 C ATOM 913 SG CYS X 62 30.732 4.511 15.022 1.00 0.00 S ATOM 0 H CYS X 62 33.340 5.304 14.466 1.00 0.00 H new ATOM 0 HA CYS X 62 31.434 5.441 12.396 1.00 0.00 H new ATOM 0 HB2 CYS X 62 31.535 6.782 15.142 1.00 0.00 H new ATOM 0 HB3 CYS X 62 30.099 6.667 14.144 1.00 0.00 H new ATOM 918 N ALA X 63 31.113 7.916 11.763 1.00 0.00 N ATOM 919 CA ALA X 63 31.179 9.225 11.131 1.00 0.00 C ATOM 920 C ALA X 63 31.237 10.328 12.183 1.00 0.00 C ATOM 921 O ALA X 63 30.694 10.183 13.280 1.00 0.00 O ATOM 922 CB ALA X 63 29.954 9.439 10.239 1.00 0.00 C ATOM 0 H ALA X 63 30.263 7.389 11.561 1.00 0.00 H new ATOM 0 HA ALA X 63 32.084 9.266 10.525 1.00 0.00 H new ATOM 0 HB1 ALA X 63 30.012 10.421 9.770 1.00 0.00 H new ATOM 0 HB2 ALA X 63 29.927 8.670 9.467 1.00 0.00 H new ATOM 0 HB3 ALA X 63 29.049 9.378 10.843 1.00 0.00 H new