USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 220 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PRO A 8 18.700 5.908 -17.128 1.00 0.00 N ATOM 99 CA PRO A 8 17.400 6.099 -17.836 1.00 0.00 C ATOM 100 C PRO A 8 16.383 6.868 -16.992 1.00 0.00 C ATOM 101 O PRO A 8 16.094 6.492 -15.856 1.00 0.00 O ATOM 102 CB PRO A 8 16.898 4.675 -18.115 1.00 0.00 C ATOM 103 CG PRO A 8 17.997 3.744 -17.707 1.00 0.00 C ATOM 104 CD PRO A 8 18.893 4.506 -16.737 1.00 0.00 C ATOM 0 HA PRO A 8 17.530 6.691 -18.742 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.987 4.469 -17.553 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.656 4.550 -19.170 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.589 2.851 -17.234 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.565 3.413 -18.577 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.602 4.334 -15.701 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.936 4.203 -16.830 1.00 0.00 H new ATOM 109 N LEU A 9 15.829 7.932 -17.564 1.00 0.00 N ATOM 110 CA LEU A 9 14.826 8.732 -16.868 1.00 0.00 C ATOM 111 C LEU A 9 13.527 7.945 -16.720 1.00 0.00 C ATOM 112 O LEU A 9 12.856 8.010 -15.689 1.00 0.00 O ATOM 113 CB LEU A 9 14.546 10.011 -17.654 1.00 0.00 C ATOM 114 CG LEU A 9 15.588 11.074 -17.298 1.00 0.00 C ATOM 115 CD1 LEU A 9 15.809 11.994 -18.500 1.00 0.00 C ATOM 116 CD2 LEU A 9 15.085 11.902 -16.113 1.00 0.00 C ATOM 0 H LEU A 9 16.056 8.260 -18.503 1.00 0.00 H new ATOM 0 HA LEU A 9 15.210 8.982 -15.879 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.573 9.805 -18.724 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.545 10.378 -17.426 1.00 0.00 H new ATOM 0 HG LEU A 9 16.527 10.588 -17.033 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.551 12.751 -18.247 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.164 11.407 -19.347 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.870 12.480 -18.764 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.826 12.660 -15.858 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.147 12.388 -16.381 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.924 11.249 -15.255 1.00 0.00 H new ATOM 127 N TRP A 10 13.182 7.217 -17.775 1.00 0.00 N ATOM 128 CA TRP A 10 11.961 6.419 -17.794 1.00 0.00 C ATOM 129 C TRP A 10 11.932 5.436 -16.633 1.00 0.00 C ATOM 130 O TRP A 10 10.897 5.242 -15.994 1.00 0.00 O ATOM 131 CB TRP A 10 11.880 5.638 -19.103 1.00 0.00 C ATOM 132 CG TRP A 10 11.061 6.393 -20.099 1.00 0.00 C ATOM 133 CD1 TRP A 10 9.723 6.583 -20.022 1.00 0.00 C ATOM 134 CD2 TRP A 10 11.497 7.054 -21.321 1.00 0.00 C ATOM 135 NE1 TRP A 10 9.311 7.317 -21.119 1.00 0.00 N ATOM 136 CE2 TRP A 10 10.369 7.631 -21.951 1.00 0.00 C ATOM 137 CE3 TRP A 10 12.751 7.205 -21.941 1.00 0.00 C ATOM 138 CZ2 TRP A 10 10.479 8.334 -23.151 1.00 0.00 C ATOM 139 CZ3 TRP A 10 12.866 7.912 -23.150 1.00 0.00 C ATOM 140 CH2 TRP A 10 11.733 8.475 -23.752 1.00 0.00 C ATOM 0 H TRP A 10 13.733 7.162 -18.632 1.00 0.00 H new ATOM 0 HA TRP A 10 11.112 7.097 -17.704 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.882 5.469 -19.497 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.438 4.658 -18.924 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.082 6.220 -19.232 1.00 0.00 H new ATOM 0 HE1 TRP A 10 8.345 7.593 -21.293 1.00 0.00 H new ATOM 0 HE3 TRP A 10 13.630 6.775 -21.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 9.603 8.766 -23.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.833 8.022 -23.618 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.829 9.018 -24.681 1.00 0.00 H new ATOM 150 N VAL A 11 13.070 4.809 -16.372 1.00 0.00 N ATOM 151 CA VAL A 11 13.159 3.835 -15.290 1.00 0.00 C ATOM 152 C VAL A 11 12.709 4.453 -13.975 1.00 0.00 C ATOM 153 O VAL A 11 12.062 3.798 -13.158 1.00 0.00 O ATOM 154 CB VAL A 11 14.593 3.315 -15.154 1.00 0.00 C ATOM 155 CG1 VAL A 11 14.810 2.761 -13.744 1.00 0.00 C ATOM 156 CG2 VAL A 11 14.832 2.198 -16.173 1.00 0.00 C ATOM 0 H VAL A 11 13.938 4.954 -16.888 1.00 0.00 H new ATOM 0 HA VAL A 11 12.500 3.000 -15.530 1.00 0.00 H new ATOM 0 HB VAL A 11 15.289 4.134 -15.336 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.831 2.392 -13.651 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.642 3.552 -13.013 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.111 1.944 -13.562 1.00 0.00 H new ATOM 0 HG21 VAL A 11 15.853 1.829 -16.075 1.00 0.00 H new ATOM 0 HG22 VAL A 11 14.132 1.383 -15.990 1.00 0.00 H new ATOM 0 HG23 VAL A 11 14.681 2.586 -17.180 1.00 0.00 H new ATOM 166 N ILE A 12 13.063 5.713 -13.774 1.00 0.00 N ATOM 167 CA ILE A 12 12.695 6.409 -12.549 1.00 0.00 C ATOM 168 C ILE A 12 11.180 6.490 -12.398 1.00 0.00 C ATOM 169 O ILE A 12 10.645 6.242 -11.317 1.00 0.00 O ATOM 170 CB ILE A 12 13.277 7.827 -12.556 1.00 0.00 C ATOM 171 CG1 ILE A 12 14.769 7.779 -12.915 1.00 0.00 C ATOM 172 CG2 ILE A 12 13.095 8.462 -11.174 1.00 0.00 C ATOM 173 CD1 ILE A 12 15.503 6.787 -12.005 1.00 0.00 C ATOM 0 H ILE A 12 13.600 6.272 -14.437 1.00 0.00 H new ATOM 0 HA ILE A 12 13.101 5.846 -11.709 1.00 0.00 H new ATOM 0 HB ILE A 12 12.753 8.427 -13.301 1.00 0.00 H new ATOM 0 HG12 ILE A 12 14.890 7.485 -13.958 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.207 8.772 -12.811 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.509 9.470 -11.179 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.033 8.507 -10.931 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.613 7.861 -10.426 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.560 6.763 -12.271 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.397 7.099 -10.966 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.075 5.793 -12.131 1.00 0.00 H new ATOM 184 N LEU A 13 10.493 6.868 -13.471 1.00 0.00 N ATOM 185 CA LEU A 13 9.044 7.005 -13.402 1.00 0.00 C ATOM 186 C LEU A 13 8.398 5.649 -13.182 1.00 0.00 C ATOM 187 O LEU A 13 7.645 5.466 -12.225 1.00 0.00 O ATOM 188 CB LEU A 13 8.513 7.624 -14.698 1.00 0.00 C ATOM 189 CG LEU A 13 7.019 7.930 -14.552 1.00 0.00 C ATOM 190 CD1 LEU A 13 6.804 9.444 -14.560 1.00 0.00 C ATOM 191 CD2 LEU A 13 6.257 7.302 -15.721 1.00 0.00 C ATOM 0 H LEU A 13 10.905 7.081 -14.379 1.00 0.00 H new ATOM 0 HA LEU A 13 8.796 7.657 -12.565 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.060 8.539 -14.926 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.674 6.940 -15.531 1.00 0.00 H new ATOM 0 HG LEU A 13 6.653 7.517 -13.612 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.741 9.661 -14.456 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.349 9.893 -13.730 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.169 9.858 -15.500 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.193 7.518 -15.620 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.624 7.717 -16.660 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.410 6.223 -15.717 1.00 0.00 H new ATOM 202 N LEU A 14 8.692 4.691 -14.054 1.00 0.00 N ATOM 203 CA LEU A 14 8.123 3.366 -13.909 1.00 0.00 C ATOM 204 C LEU A 14 8.491 2.805 -12.551 1.00 0.00 C ATOM 205 O LEU A 14 7.705 2.100 -11.916 1.00 0.00 O ATOM 206 CB LEU A 14 8.664 2.448 -15.010 1.00 0.00 C ATOM 207 CG LEU A 14 8.090 1.041 -14.841 1.00 0.00 C ATOM 208 CD1 LEU A 14 7.655 0.503 -16.206 1.00 0.00 C ATOM 209 CD2 LEU A 14 9.161 0.120 -14.250 1.00 0.00 C ATOM 0 H LEU A 14 9.312 4.808 -14.855 1.00 0.00 H new ATOM 0 HA LEU A 14 7.038 3.427 -13.995 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.397 2.844 -15.990 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.753 2.414 -14.965 1.00 0.00 H new ATOM 0 HG LEU A 14 7.231 1.077 -14.171 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.245 -0.500 -16.088 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.894 1.158 -16.630 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.516 0.467 -16.874 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.752 -0.883 -14.129 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.020 0.084 -14.920 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.475 0.503 -13.279 1.00 0.00 H new ATOM 220 N SER A 15 9.705 3.115 -12.115 1.00 0.00 N ATOM 221 CA SER A 15 10.166 2.621 -10.831 1.00 0.00 C ATOM 222 C SER A 15 9.228 3.127 -9.754 1.00 0.00 C ATOM 223 O SER A 15 8.644 2.341 -9.007 1.00 0.00 O ATOM 224 CB SER A 15 11.589 3.104 -10.551 1.00 0.00 C ATOM 225 OG SER A 15 11.898 2.885 -9.181 1.00 0.00 O ATOM 0 H SER A 15 10.374 3.694 -12.622 1.00 0.00 H new ATOM 0 HA SER A 15 10.172 1.531 -10.841 1.00 0.00 H new ATOM 0 HB2 SER A 15 12.298 2.571 -11.185 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.680 4.163 -10.791 1.00 0.00 H new ATOM 0 HG SER A 15 12.810 3.192 -8.998 1.00 0.00 H new ATOM 230 N ALA A 16 9.078 4.443 -9.680 1.00 0.00 N ATOM 231 CA ALA A 16 8.199 5.041 -8.693 1.00 0.00 C ATOM 232 C ALA A 16 6.783 4.515 -8.851 1.00 0.00 C ATOM 233 O ALA A 16 6.032 4.443 -7.878 1.00 0.00 O ATOM 234 CB ALA A 16 8.202 6.563 -8.847 1.00 0.00 C ATOM 0 H ALA A 16 9.552 5.110 -10.289 1.00 0.00 H new ATOM 0 HA ALA A 16 8.563 4.776 -7.700 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.540 7.005 -8.103 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.214 6.941 -8.703 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.854 6.828 -9.845 1.00 0.00 H new ATOM 240 N PHE A 17 6.407 4.148 -10.076 1.00 0.00 N ATOM 241 CA PHE A 17 5.062 3.637 -10.323 1.00 0.00 C ATOM 242 C PHE A 17 4.918 2.227 -9.764 1.00 0.00 C ATOM 243 O PHE A 17 3.925 1.909 -9.109 1.00 0.00 O ATOM 244 CB PHE A 17 4.801 3.625 -11.829 1.00 0.00 C ATOM 245 CG PHE A 17 3.410 3.118 -12.129 1.00 0.00 C ATOM 246 CD1 PHE A 17 2.308 3.971 -12.013 1.00 0.00 C ATOM 247 CD2 PHE A 17 3.229 1.794 -12.546 1.00 0.00 C ATOM 248 CE1 PHE A 17 1.024 3.502 -12.316 1.00 0.00 C ATOM 249 CE2 PHE A 17 1.946 1.324 -12.851 1.00 0.00 C ATOM 250 CZ PHE A 17 0.843 2.179 -12.736 1.00 0.00 C ATOM 0 H PHE A 17 7.006 4.194 -10.901 1.00 0.00 H new ATOM 0 HA PHE A 17 4.337 4.282 -9.826 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.921 4.631 -12.231 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.538 2.993 -12.325 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.447 4.992 -11.690 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.080 1.135 -12.633 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.173 4.161 -12.226 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.807 0.303 -13.175 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.147 1.818 -12.971 1.00 0.00 H new ATOM 259 N ALA A 18 5.918 1.387 -10.016 1.00 0.00 N ATOM 260 CA ALA A 18 5.884 0.018 -9.515 1.00 0.00 C ATOM 261 C ALA A 18 6.010 0.027 -7.997 1.00 0.00 C ATOM 262 O ALA A 18 5.459 -0.831 -7.307 1.00 0.00 O ATOM 263 CB ALA A 18 7.023 -0.799 -10.127 1.00 0.00 C ATOM 0 H ALA A 18 6.750 1.626 -10.556 1.00 0.00 H new ATOM 0 HA ALA A 18 4.936 -0.440 -9.797 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.986 -1.819 -9.744 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.918 -0.814 -11.212 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.979 -0.347 -9.862 1.00 0.00 H new ATOM 269 N GLY A 19 6.735 1.016 -7.491 1.00 0.00 N ATOM 270 CA GLY A 19 6.932 1.155 -6.055 1.00 0.00 C ATOM 271 C GLY A 19 5.639 1.596 -5.381 1.00 0.00 C ATOM 272 O GLY A 19 5.250 1.057 -4.348 1.00 0.00 O ATOM 0 H GLY A 19 7.195 1.732 -8.053 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.264 0.206 -5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.719 1.883 -5.858 1.00 0.00 H new ATOM 276 N LEU A 20 4.974 2.576 -5.985 1.00 0.00 N ATOM 277 CA LEU A 20 3.715 3.094 -5.452 1.00 0.00 C ATOM 278 C LEU A 20 2.719 1.960 -5.203 1.00 0.00 C ATOM 279 O LEU A 20 1.922 2.013 -4.269 1.00 0.00 O ATOM 280 CB LEU A 20 3.105 4.094 -6.446 1.00 0.00 C ATOM 281 CG LEU A 20 2.941 5.472 -5.793 1.00 0.00 C ATOM 282 CD1 LEU A 20 2.030 5.362 -4.567 1.00 0.00 C ATOM 283 CD2 LEU A 20 4.312 6.005 -5.369 1.00 0.00 C ATOM 0 H LEU A 20 5.285 3.029 -6.845 1.00 0.00 H new ATOM 0 HA LEU A 20 3.924 3.590 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.743 4.176 -7.326 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.136 3.730 -6.788 1.00 0.00 H new ATOM 0 HG LEU A 20 2.492 6.158 -6.511 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.918 6.344 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.052 4.990 -4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.471 4.673 -3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.194 6.984 -4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.765 5.317 -4.655 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.955 6.093 -6.245 1.00 0.00 H new ATOM 294 N LEU A 21 2.776 0.944 -6.052 1.00 0.00 N ATOM 295 CA LEU A 21 1.881 -0.202 -5.935 1.00 0.00 C ATOM 296 C LEU A 21 2.325 -1.111 -4.796 1.00 0.00 C ATOM 297 O LEU A 21 1.513 -1.561 -3.987 1.00 0.00 O ATOM 298 CB LEU A 21 1.870 -0.994 -7.248 1.00 0.00 C ATOM 299 CG LEU A 21 0.585 -0.697 -8.034 1.00 0.00 C ATOM 300 CD1 LEU A 21 -0.627 -1.271 -7.294 1.00 0.00 C ATOM 301 CD2 LEU A 21 0.417 0.816 -8.190 1.00 0.00 C ATOM 0 H LEU A 21 3.433 0.888 -6.831 1.00 0.00 H new ATOM 0 HA LEU A 21 0.876 0.165 -5.724 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.741 -0.730 -7.848 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.938 -2.061 -7.038 1.00 0.00 H new ATOM 0 HG LEU A 21 0.656 -1.160 -9.018 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.534 -1.055 -7.859 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.512 -2.350 -7.190 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.699 -0.817 -6.306 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.496 1.025 -8.748 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.354 1.279 -7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.273 1.224 -8.728 1.00 0.00 H new ATOM 312 N LEU A 22 3.622 -1.377 -4.752 1.00 0.00 N ATOM 313 CA LEU A 22 4.191 -2.235 -3.723 1.00 0.00 C ATOM 314 C LEU A 22 4.122 -1.562 -2.354 1.00 0.00 C ATOM 315 O LEU A 22 3.932 -2.228 -1.337 1.00 0.00 O ATOM 316 CB LEU A 22 5.649 -2.562 -4.066 1.00 0.00 C ATOM 317 CG LEU A 22 5.743 -3.967 -4.678 1.00 0.00 C ATOM 318 CD1 LEU A 22 5.418 -5.026 -3.620 1.00 0.00 C ATOM 319 CD2 LEU A 22 4.753 -4.089 -5.841 1.00 0.00 C ATOM 0 H LEU A 22 4.302 -1.010 -5.418 1.00 0.00 H new ATOM 0 HA LEU A 22 3.610 -3.157 -3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.040 -1.824 -4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.264 -2.506 -3.168 1.00 0.00 H new ATOM 0 HG LEU A 22 6.758 -4.126 -5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.488 -6.018 -4.065 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.128 -4.947 -2.796 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.407 -4.867 -3.245 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.821 -5.087 -6.274 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.740 -3.921 -5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.992 -3.346 -6.602 1.00 0.00 H new ATOM 330 N LEU A 23 4.278 -0.240 -2.333 1.00 0.00 N ATOM 331 CA LEU A 23 4.227 0.478 -1.058 1.00 0.00 C ATOM 332 C LEU A 23 2.791 0.534 -0.543 1.00 0.00 C ATOM 333 O LEU A 23 2.519 0.187 0.607 1.00 0.00 O ATOM 334 CB LEU A 23 4.771 1.900 -1.227 1.00 0.00 C ATOM 335 CG LEU A 23 6.080 2.044 -0.449 1.00 0.00 C ATOM 336 CD1 LEU A 23 7.120 1.067 -1.000 1.00 0.00 C ATOM 337 CD2 LEU A 23 6.605 3.474 -0.597 1.00 0.00 C ATOM 0 H LEU A 23 4.436 0.342 -3.155 1.00 0.00 H new ATOM 0 HA LEU A 23 4.845 -0.055 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.938 2.113 -2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.041 2.625 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 23 5.898 1.824 0.603 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.051 1.174 -0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.751 0.047 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.301 1.284 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.538 3.578 -0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.783 3.689 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.869 4.175 -0.203 1.00 0.00 H new ATOM 348 N MET A 24 1.894 1.039 -1.378 1.00 0.00 N ATOM 349 CA MET A 24 0.505 1.211 -0.962 1.00 0.00 C ATOM 350 C MET A 24 0.015 -0.021 -0.208 1.00 0.00 C ATOM 351 O MET A 24 -0.595 0.111 0.852 1.00 0.00 O ATOM 352 CB MET A 24 -0.389 1.457 -2.180 1.00 0.00 C ATOM 353 CG MET A 24 -1.746 1.987 -1.714 1.00 0.00 C ATOM 354 SD MET A 24 -1.736 3.797 -1.764 1.00 0.00 S ATOM 355 CE MET A 24 -2.681 3.983 -3.295 1.00 0.00 C ATOM 0 H MET A 24 2.096 1.333 -2.333 1.00 0.00 H new ATOM 0 HA MET A 24 0.453 2.075 -0.300 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.083 2.174 -2.852 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.521 0.532 -2.741 1.00 0.00 H new ATOM 0 HG2 MET A 24 -2.539 1.599 -2.353 1.00 0.00 H new ATOM 0 HG3 MET A 24 -1.955 1.642 -0.702 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.799 5.042 -3.524 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.151 3.492 -4.111 1.00 0.00 H new ATOM 0 HE3 MET A 24 -3.663 3.527 -3.174 1.00 0.00 H new ATOM 363 N LEU A 25 0.273 -1.213 -0.730 1.00 0.00 N ATOM 364 CA LEU A 25 -0.171 -2.423 -0.045 1.00 0.00 C ATOM 365 C LEU A 25 0.251 -2.368 1.424 1.00 0.00 C ATOM 366 O LEU A 25 -0.450 -2.862 2.302 1.00 0.00 O ATOM 367 CB LEU A 25 0.447 -3.653 -0.713 1.00 0.00 C ATOM 368 CG LEU A 25 -0.662 -4.556 -1.257 1.00 0.00 C ATOM 369 CD1 LEU A 25 -0.037 -5.728 -2.015 1.00 0.00 C ATOM 370 CD2 LEU A 25 -1.509 -5.094 -0.097 1.00 0.00 C ATOM 0 H LEU A 25 0.775 -1.369 -1.604 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.257 -2.490 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.109 -3.345 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.056 -4.201 0.005 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.297 -3.980 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.826 -6.372 -2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.562 -5.348 -2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.599 -6.300 -1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.297 -5.736 -0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.876 -5.668 0.580 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.956 -4.260 0.444 1.00 0.00 H new ATOM 381 N LEU A 26 1.404 -1.761 1.674 1.00 0.00 N ATOM 382 CA LEU A 26 1.917 -1.634 3.037 1.00 0.00 C ATOM 383 C LEU A 26 0.931 -0.851 3.913 1.00 0.00 C ATOM 384 O LEU A 26 0.598 -1.271 5.023 1.00 0.00 O ATOM 385 CB LEU A 26 3.270 -0.916 3.022 1.00 0.00 C ATOM 386 CG LEU A 26 3.989 -1.157 4.349 1.00 0.00 C ATOM 387 CD1 LEU A 26 4.900 -2.380 4.221 1.00 0.00 C ATOM 388 CD2 LEU A 26 4.834 0.070 4.701 1.00 0.00 C ATOM 0 H LEU A 26 2.001 -1.350 0.956 1.00 0.00 H new ATOM 0 HA LEU A 26 2.041 -2.634 3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.879 -1.281 2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.125 0.153 2.863 1.00 0.00 H new ATOM 0 HG LEU A 26 3.253 -1.331 5.134 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.413 -2.552 5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.301 -3.255 3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.636 -2.205 3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.347 -0.101 5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.570 0.243 3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.188 0.943 4.791 1.00 0.00 H new ATOM 399 N ILE A 27 0.459 0.276 3.390 1.00 0.00 N ATOM 400 CA ILE A 27 -0.508 1.122 4.093 1.00 0.00 C ATOM 401 C ILE A 27 -1.903 0.506 4.027 1.00 0.00 C ATOM 402 O ILE A 27 -2.690 0.591 4.970 1.00 0.00 O ATOM 403 CB ILE A 27 -0.535 2.520 3.469 1.00 0.00 C ATOM 404 CG1 ILE A 27 0.784 3.238 3.768 1.00 0.00 C ATOM 405 CG2 ILE A 27 -1.696 3.323 4.060 1.00 0.00 C ATOM 406 CD1 ILE A 27 1.192 4.085 2.560 1.00 0.00 C ATOM 0 H ILE A 27 0.732 0.630 2.473 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.204 1.198 5.137 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.666 2.432 2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.674 3.871 4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.563 2.510 3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.714 4.318 3.615 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.636 2.814 3.848 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.566 3.410 5.139 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.131 4.596 2.774 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.319 3.441 1.690 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.417 4.823 2.354 1.00 0.00 H new ATOM 417 N LEU A 28 -2.178 -0.119 2.894 1.00 0.00 N ATOM 418 CA LEU A 28 -3.472 -0.763 2.694 1.00 0.00 C ATOM 419 C LEU A 28 -3.587 -1.945 3.655 1.00 0.00 C ATOM 420 O LEU A 28 -4.609 -2.124 4.319 1.00 0.00 O ATOM 421 CB LEU A 28 -3.629 -1.232 1.235 1.00 0.00 C ATOM 422 CG LEU A 28 -4.911 -0.650 0.625 1.00 0.00 C ATOM 423 CD1 LEU A 28 -6.120 -1.075 1.461 1.00 0.00 C ATOM 424 CD2 LEU A 28 -4.822 0.879 0.588 1.00 0.00 C ATOM 0 H LEU A 28 -1.534 -0.196 2.106 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.269 -0.048 2.897 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.765 -0.918 0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.662 -2.321 1.197 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.025 -1.027 -0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.028 -0.660 1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.189 -2.163 1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.006 -0.706 2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.735 1.286 0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.700 1.261 1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.967 1.179 -0.018 1.00 0.00 H new ATOM 435 N ALA A 29 -2.530 -2.748 3.716 1.00 0.00 N ATOM 436 CA ALA A 29 -2.508 -3.915 4.589 1.00 0.00 C ATOM 437 C ALA A 29 -2.617 -3.509 6.057 1.00 0.00 C ATOM 438 O ALA A 29 -3.296 -4.171 6.840 1.00 0.00 O ATOM 439 CB ALA A 29 -1.214 -4.704 4.373 1.00 0.00 C ATOM 0 H ALA A 29 -1.678 -2.612 3.172 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.366 -4.538 4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.205 -5.575 5.029 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.156 -5.031 3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.358 -4.069 4.601 1.00 0.00 H new ATOM 445 N LEU A 30 -1.936 -2.428 6.432 1.00 0.00 N ATOM 446 CA LEU A 30 -1.963 -1.966 7.819 1.00 0.00 C ATOM 447 C LEU A 30 -3.396 -1.836 8.333 1.00 0.00 C ATOM 448 O LEU A 30 -3.711 -2.287 9.432 1.00 0.00 O ATOM 449 CB LEU A 30 -1.261 -0.612 7.933 1.00 0.00 C ATOM 450 CG LEU A 30 -0.751 -0.422 9.362 1.00 0.00 C ATOM 451 CD1 LEU A 30 0.652 -1.019 9.489 1.00 0.00 C ATOM 452 CD2 LEU A 30 -0.700 1.072 9.690 1.00 0.00 C ATOM 0 H LEU A 30 -1.365 -1.862 5.804 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.442 -2.706 8.427 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.430 -0.560 7.229 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.951 0.191 7.672 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.423 -0.925 10.057 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.014 -0.883 10.508 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.617 -2.083 9.255 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.325 -0.517 8.794 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.337 1.209 10.709 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.028 1.574 8.994 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.699 1.498 9.601 1.00 0.00 H new ATOM 463 N TRP A 31 -4.254 -1.214 7.537 1.00 0.00 N ATOM 464 CA TRP A 31 -5.649 -1.022 7.925 1.00 0.00 C ATOM 465 C TRP A 31 -6.286 -2.338 8.364 1.00 0.00 C ATOM 466 O TRP A 31 -7.141 -2.361 9.249 1.00 0.00 O ATOM 467 CB TRP A 31 -6.448 -0.424 6.766 1.00 0.00 C ATOM 468 CG TRP A 31 -7.496 0.488 7.319 1.00 0.00 C ATOM 469 CD1 TRP A 31 -8.819 0.208 7.382 1.00 0.00 C ATOM 470 CD2 TRP A 31 -7.331 1.816 7.895 1.00 0.00 C ATOM 471 NE1 TRP A 31 -9.475 1.279 7.960 1.00 0.00 N ATOM 472 CE2 TRP A 31 -8.601 2.295 8.293 1.00 0.00 C ATOM 473 CE3 TRP A 31 -6.213 2.644 8.109 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -8.758 3.550 8.884 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.367 3.908 8.702 1.00 0.00 C ATOM 476 CH2 TRP A 31 -7.637 4.360 9.089 1.00 0.00 C ATOM 0 H TRP A 31 -4.013 -0.834 6.622 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.667 -0.332 8.768 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.786 0.125 6.096 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.911 -1.217 6.178 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -9.286 -0.703 7.037 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -10.482 1.314 8.121 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.230 2.305 7.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -9.738 3.893 9.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.502 4.535 8.861 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.749 5.333 9.545 1.00 0.00 H new ATOM 486 N LYS A 32 -5.855 -3.430 7.748 1.00 0.00 N ATOM 487 CA LYS A 32 -6.380 -4.745 8.092 1.00 0.00 C ATOM 488 C LYS A 32 -5.801 -5.212 9.425 1.00 0.00 C ATOM 489 O LYS A 32 -6.515 -5.745 10.275 1.00 0.00 O ATOM 490 CB LYS A 32 -6.024 -5.753 6.995 1.00 0.00 C ATOM 491 CG LYS A 32 -6.425 -5.186 5.632 1.00 0.00 C ATOM 492 CD LYS A 32 -7.106 -6.277 4.803 1.00 0.00 C ATOM 493 CE LYS A 32 -7.251 -5.805 3.355 1.00 0.00 C ATOM 494 NZ LYS A 32 -7.792 -6.917 2.523 1.00 0.00 N ATOM 0 H LYS A 32 -5.148 -3.433 7.013 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.464 -4.676 8.180 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.955 -5.964 7.013 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.538 -6.698 7.173 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.100 -4.340 5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.545 -4.813 5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.520 -7.195 4.840 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.086 -6.507 5.221 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.917 -4.943 3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.284 -5.483 2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.891 -6.597 1.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.141 -7.727 2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.722 -7.204 2.889 1.00 0.00 H new ATOM 504 N ILE A 33 -4.497 -5.015 9.591 1.00 0.00 N ATOM 505 CA ILE A 33 -3.812 -5.426 10.816 1.00 0.00 C ATOM 506 C ILE A 33 -3.775 -4.288 11.835 1.00 0.00 C ATOM 507 O ILE A 33 -3.130 -4.400 12.877 1.00 0.00 O ATOM 508 CB ILE A 33 -2.387 -5.875 10.487 1.00 0.00 C ATOM 509 CG1 ILE A 33 -2.442 -7.083 9.549 1.00 0.00 C ATOM 510 CG2 ILE A 33 -1.662 -6.268 11.776 1.00 0.00 C ATOM 511 CD1 ILE A 33 -1.316 -6.981 8.519 1.00 0.00 C ATOM 0 H ILE A 33 -3.893 -4.575 8.896 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.365 -6.257 11.254 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.851 -5.058 10.004 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.344 -8.006 10.121 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.408 -7.122 9.045 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.647 -6.588 11.540 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.625 -5.411 12.449 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.197 -7.086 12.259 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.355 -7.841 7.851 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.435 -6.066 7.939 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.354 -6.963 9.032 1.00 0.00 H new ATOM 522 N GLY A 34 -4.468 -3.196 11.525 1.00 0.00 N ATOM 523 CA GLY A 34 -4.510 -2.042 12.419 1.00 0.00 C ATOM 524 C GLY A 34 -5.946 -1.707 12.804 1.00 0.00 C ATOM 525 O GLY A 34 -6.358 -1.914 13.944 1.00 0.00 O ATOM 0 H GLY A 34 -5.006 -3.086 10.666 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.927 -2.250 13.316 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.049 -1.182 11.932 1.00 0.00 H new