USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 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 NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= -0.237 K(o=-0.24,f=-2!) USER MOD Single : A 158 SER OG : rot -148:sc= -6.15! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 0.877 11.231 -1.052 1.00 0.00 N ATOM 2 CA PHE A 155 1.900 12.304 -1.177 1.00 0.00 C ATOM 3 C PHE A 155 1.267 13.688 -1.181 1.00 0.00 C ATOM 4 O PHE A 155 1.965 14.701 -1.131 1.00 0.00 O ATOM 5 CB PHE A 155 2.684 12.078 -2.469 1.00 0.00 C ATOM 6 CG PHE A 155 3.950 12.881 -2.556 1.00 0.00 C ATOM 7 CD1 PHE A 155 3.921 14.204 -2.968 1.00 0.00 C ATOM 8 CD2 PHE A 155 5.171 12.313 -2.227 1.00 0.00 C ATOM 9 CE1 PHE A 155 5.085 14.945 -3.051 1.00 0.00 C ATOM 10 CE2 PHE A 155 6.338 13.050 -2.307 1.00 0.00 C ATOM 11 CZ PHE A 155 6.294 14.367 -2.720 1.00 0.00 C ATOM 0 HA PHE A 155 2.566 12.259 -0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 155 2.929 11.019 -2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 155 2.047 12.327 -3.318 1.00 0.00 H new ATOM 0 HD1 PHE A 155 2.978 14.661 -3.227 1.00 0.00 H new ATOM 0 HD2 PHE A 155 5.211 11.283 -1.905 1.00 0.00 H new ATOM 0 HE1 PHE A 155 5.049 15.975 -3.374 1.00 0.00 H new ATOM 0 HE2 PHE A 155 7.283 12.596 -2.047 1.00 0.00 H new ATOM 0 HZ PHE A 155 7.205 14.944 -2.784 1.00 0.00 H new ATOM 23 N LEU A 156 -0.054 13.726 -1.233 1.00 0.00 N ATOM 24 CA LEU A 156 -0.778 14.982 -1.235 1.00 0.00 C ATOM 25 C LEU A 156 -0.387 15.837 -2.436 1.00 0.00 C ATOM 26 O LEU A 156 -0.418 17.066 -2.373 1.00 0.00 O ATOM 27 CB LEU A 156 -0.514 15.747 0.063 1.00 0.00 C ATOM 28 CG LEU A 156 -1.322 15.275 1.272 1.00 0.00 C ATOM 29 CD1 LEU A 156 -0.720 15.817 2.558 1.00 0.00 C ATOM 30 CD2 LEU A 156 -2.776 15.702 1.137 1.00 0.00 C ATOM 0 H LEU A 156 -0.647 12.897 -1.274 1.00 0.00 H new ATOM 0 HA LEU A 156 -1.843 14.759 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 156 0.547 15.670 0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -0.727 16.803 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 156 -1.286 14.186 1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -1.307 15.471 3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 156 0.306 15.462 2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -0.726 16.907 2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -3.338 15.359 2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -2.832 16.789 1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -3.201 15.265 0.233 1.00 0.00 H new ATOM 42 N GLN A 157 -0.017 15.179 -3.529 1.00 0.00 N ATOM 43 CA GLN A 157 0.382 15.882 -4.744 1.00 0.00 C ATOM 44 C GLN A 157 0.540 14.916 -5.915 1.00 0.00 C ATOM 45 O GLN A 157 0.297 15.280 -7.066 1.00 0.00 O ATOM 46 CB GLN A 157 1.691 16.641 -4.513 1.00 0.00 C ATOM 47 CG GLN A 157 1.887 17.815 -5.458 1.00 0.00 C ATOM 48 CD GLN A 157 1.520 19.141 -4.823 1.00 0.00 C ATOM 49 OE1 GLN A 157 1.566 19.294 -3.603 1.00 0.00 O ATOM 50 NE2 GLN A 157 1.153 20.112 -5.653 1.00 0.00 N ATOM 0 H GLN A 157 0.015 14.162 -3.599 1.00 0.00 H new ATOM 0 HA GLN A 157 -0.406 16.593 -4.993 1.00 0.00 H new ATOM 0 HB2 GLN A 157 1.714 17.004 -3.486 1.00 0.00 H new ATOM 0 HB3 GLN A 157 2.527 15.950 -4.626 1.00 0.00 H new ATOM 0 HG2 GLN A 157 2.927 17.847 -5.781 1.00 0.00 H new ATOM 0 HG3 GLN A 157 1.280 17.663 -6.351 1.00 0.00 H new ATOM 0 HE21 GLN A 157 1.129 19.942 -6.658 1.00 0.00 H new ATOM 0 HE22 GLN A 157 0.895 21.028 -5.285 1.00 0.00 H new ATOM 59 N SER A 158 0.946 13.685 -5.619 1.00 0.00 N ATOM 60 CA SER A 158 1.132 12.672 -6.651 1.00 0.00 C ATOM 61 C SER A 158 -0.213 12.171 -7.164 1.00 0.00 C ATOM 62 O SER A 158 -0.534 10.987 -7.056 1.00 0.00 O ATOM 63 CB SER A 158 1.955 11.503 -6.105 1.00 0.00 C ATOM 64 OG SER A 158 1.238 10.797 -5.108 1.00 0.00 O ATOM 0 H SER A 158 1.152 13.365 -4.673 1.00 0.00 H new ATOM 0 HA SER A 158 1.671 13.126 -7.482 1.00 0.00 H new ATOM 0 HB2 SER A 158 2.215 10.826 -6.919 1.00 0.00 H new ATOM 0 HB3 SER A 158 2.891 11.876 -5.689 1.00 0.00 H new ATOM 0 HG SER A 158 1.866 10.435 -4.448 1.00 0.00 H new ATOM 70 N ASP A 159 -0.997 13.087 -7.724 1.00 0.00 N ATOM 71 CA ASP A 159 -2.314 12.763 -8.262 1.00 0.00 C ATOM 72 C ASP A 159 -3.334 12.566 -7.145 1.00 0.00 C ATOM 73 O ASP A 159 -4.334 13.280 -7.076 1.00 0.00 O ATOM 74 CB ASP A 159 -2.245 11.504 -9.135 1.00 0.00 C ATOM 75 CG ASP A 159 -2.967 11.677 -10.457 1.00 0.00 C ATOM 76 OD1 ASP A 159 -4.188 11.940 -10.437 1.00 0.00 O ATOM 77 OD2 ASP A 159 -2.311 11.550 -11.513 1.00 0.00 O ATOM 0 H ASP A 159 -0.739 14.069 -7.817 1.00 0.00 H new ATOM 0 HA ASP A 159 -2.636 13.604 -8.876 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -1.201 11.253 -9.324 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -2.681 10.665 -8.593 1.00 0.00 H new ATOM 82 N VAL A 160 -3.076 11.591 -6.277 1.00 0.00 N ATOM 83 CA VAL A 160 -3.966 11.284 -5.157 1.00 0.00 C ATOM 84 C VAL A 160 -5.243 10.592 -5.639 1.00 0.00 C ATOM 85 O VAL A 160 -5.639 9.559 -5.100 1.00 0.00 O ATOM 86 CB VAL A 160 -4.328 12.549 -4.353 1.00 0.00 C ATOM 87 CG1 VAL A 160 -5.267 12.210 -3.206 1.00 0.00 C ATOM 88 CG2 VAL A 160 -3.070 13.227 -3.833 1.00 0.00 C ATOM 0 H VAL A 160 -2.250 10.994 -6.328 1.00 0.00 H new ATOM 0 HA VAL A 160 -3.424 10.604 -4.500 1.00 0.00 H new ATOM 0 HB VAL A 160 -4.843 13.241 -5.019 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -5.508 13.118 -2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -6.183 11.772 -3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -4.784 11.497 -2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -3.344 14.118 -3.268 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -2.527 12.539 -3.185 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -2.436 13.511 -4.673 1.00 0.00 H new ATOM 98 N PHE A 161 -5.875 11.162 -6.665 1.00 0.00 N ATOM 99 CA PHE A 161 -7.096 10.597 -7.234 1.00 0.00 C ATOM 100 C PHE A 161 -6.795 9.346 -8.062 1.00 0.00 C ATOM 101 O PHE A 161 -7.684 8.784 -8.701 1.00 0.00 O ATOM 102 CB PHE A 161 -7.811 11.640 -8.096 1.00 0.00 C ATOM 103 CG PHE A 161 -9.259 11.818 -7.740 1.00 0.00 C ATOM 104 CD1 PHE A 161 -9.653 11.924 -6.415 1.00 0.00 C ATOM 105 CD2 PHE A 161 -10.228 11.880 -8.729 1.00 0.00 C ATOM 106 CE1 PHE A 161 -10.985 12.088 -6.084 1.00 0.00 C ATOM 107 CE2 PHE A 161 -11.561 12.044 -8.405 1.00 0.00 C ATOM 108 CZ PHE A 161 -11.940 12.148 -7.079 1.00 0.00 C ATOM 0 H PHE A 161 -5.559 12.018 -7.120 1.00 0.00 H new ATOM 0 HA PHE A 161 -7.748 10.308 -6.410 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -7.299 12.597 -7.994 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -7.735 11.348 -9.143 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -8.910 11.878 -5.632 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -9.937 11.799 -9.766 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -11.278 12.169 -5.048 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -12.306 12.091 -9.186 1.00 0.00 H new ATOM 0 HZ PHE A 161 -12.981 12.276 -6.822 1.00 0.00 H new ATOM 118 N PHE A 162 -5.536 8.915 -8.041 1.00 0.00 N ATOM 119 CA PHE A 162 -5.105 7.735 -8.779 1.00 0.00 C ATOM 120 C PHE A 162 -3.796 7.188 -8.206 1.00 0.00 C ATOM 121 O PHE A 162 -3.209 6.254 -8.752 1.00 0.00 O ATOM 122 CB PHE A 162 -4.928 8.057 -10.262 1.00 0.00 C ATOM 123 CG PHE A 162 -6.215 8.396 -10.961 1.00 0.00 C ATOM 124 CD1 PHE A 162 -7.165 7.417 -11.207 1.00 0.00 C ATOM 125 CD2 PHE A 162 -6.474 9.694 -11.374 1.00 0.00 C ATOM 126 CE1 PHE A 162 -8.348 7.726 -11.850 1.00 0.00 C ATOM 127 CE2 PHE A 162 -7.656 10.008 -12.017 1.00 0.00 C ATOM 128 CZ PHE A 162 -8.595 9.024 -12.255 1.00 0.00 C ATOM 0 H PHE A 162 -4.791 9.372 -7.515 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.879 6.975 -8.676 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -4.237 8.894 -10.364 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -4.468 7.202 -10.759 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -6.978 6.401 -10.892 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.744 10.468 -11.191 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -9.079 6.954 -12.036 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -7.845 11.023 -12.333 1.00 0.00 H new ATOM 0 HZ PHE A 162 -9.520 9.268 -12.756 1.00 0.00 H new ATOM 138 N LEU A 163 -3.370 7.748 -7.069 1.00 0.00 N ATOM 139 CA LEU A 163 -2.171 7.293 -6.383 1.00 0.00 C ATOM 140 C LEU A 163 -2.439 5.940 -5.738 1.00 0.00 C ATOM 141 O LEU A 163 -1.560 5.334 -5.127 1.00 0.00 O ATOM 142 CB LEU A 163 -1.779 8.297 -5.308 1.00 0.00 C ATOM 143 CG LEU A 163 -0.409 8.065 -4.667 1.00 0.00 C ATOM 144 CD1 LEU A 163 0.693 8.177 -5.708 1.00 0.00 C ATOM 145 CD2 LEU A 163 -0.180 9.055 -3.535 1.00 0.00 C ATOM 0 H LEU A 163 -3.847 8.522 -6.607 1.00 0.00 H new ATOM 0 HA LEU A 163 -1.358 7.201 -7.103 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -1.794 9.296 -5.744 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -2.536 8.280 -4.524 1.00 0.00 H new ATOM 0 HG LEU A 163 -0.386 7.057 -4.253 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.660 8.009 -5.234 1.00 0.00 H new ATOM 0 HD12 LEU A 163 0.536 7.430 -6.486 1.00 0.00 H new ATOM 0 HD13 LEU A 163 0.675 9.172 -6.152 1.00 0.00 H new ATOM 0 HD21 LEU A 163 0.799 8.878 -3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -0.221 10.071 -3.927 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -0.953 8.926 -2.777 1.00 0.00 H new ATOM 157 N PHE A 164 -3.683 5.492 -5.880 1.00 0.00 N ATOM 158 CA PHE A 164 -4.138 4.227 -5.317 1.00 0.00 C ATOM 159 C PHE A 164 -3.389 3.042 -5.922 1.00 0.00 C ATOM 160 O PHE A 164 -3.524 1.914 -5.449 1.00 0.00 O ATOM 161 CB PHE A 164 -5.638 4.071 -5.568 1.00 0.00 C ATOM 162 CG PHE A 164 -6.228 2.837 -4.950 1.00 0.00 C ATOM 163 CD1 PHE A 164 -6.090 2.595 -3.592 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.921 1.921 -5.724 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.633 1.461 -3.019 1.00 0.00 C ATOM 166 CE2 PHE A 164 -7.466 0.786 -5.157 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.322 0.555 -3.802 1.00 0.00 C ATOM 0 H PHE A 164 -4.406 5.999 -6.391 1.00 0.00 H new ATOM 0 HA PHE A 164 -3.936 4.239 -4.246 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -6.156 4.946 -5.176 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -5.817 4.050 -6.643 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -5.552 3.300 -2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -7.036 2.097 -6.783 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.519 1.283 -1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -8.004 0.080 -5.772 1.00 0.00 H new ATOM 0 HZ PHE A 164 -7.747 -0.332 -3.356 1.00 0.00 H new ATOM 177 N LEU A 165 -2.572 3.302 -6.940 1.00 0.00 N ATOM 178 CA LEU A 165 -1.782 2.250 -7.556 1.00 0.00 C ATOM 179 C LEU A 165 -0.775 1.711 -6.550 1.00 0.00 C ATOM 180 O LEU A 165 -0.505 0.510 -6.499 1.00 0.00 O ATOM 181 CB LEU A 165 -1.041 2.783 -8.782 1.00 0.00 C ATOM 182 CG LEU A 165 -1.154 1.917 -10.037 1.00 0.00 C ATOM 183 CD1 LEU A 165 -0.386 0.617 -9.859 1.00 0.00 C ATOM 184 CD2 LEU A 165 -2.614 1.638 -10.362 1.00 0.00 C ATOM 0 H LEU A 165 -2.443 4.227 -7.350 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.452 1.450 -7.871 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -1.420 3.779 -9.012 1.00 0.00 H new ATOM 0 HB3 LEU A 165 0.014 2.894 -8.530 1.00 0.00 H new ATOM 0 HG LEU A 165 -0.715 2.462 -10.873 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -0.478 0.014 -10.762 1.00 0.00 H new ATOM 0 HD12 LEU A 165 0.665 0.838 -9.675 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -0.794 0.066 -9.012 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -2.676 1.020 -11.258 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -3.079 1.114 -9.527 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -3.135 2.580 -10.534 1.00 0.00 H new ATOM 196 N LEU A 166 -0.215 2.621 -5.753 1.00 0.00 N ATOM 197 CA LEU A 166 0.772 2.253 -4.747 1.00 0.00 C ATOM 198 C LEU A 166 0.977 3.380 -3.726 1.00 0.00 C ATOM 199 O LEU A 166 2.099 3.849 -3.530 1.00 0.00 O ATOM 200 CB LEU A 166 2.095 1.916 -5.439 1.00 0.00 C ATOM 201 CG LEU A 166 2.770 0.630 -4.959 1.00 0.00 C ATOM 202 CD1 LEU A 166 3.553 -0.014 -6.094 1.00 0.00 C ATOM 203 CD2 LEU A 166 3.682 0.920 -3.777 1.00 0.00 C ATOM 0 H LEU A 166 -0.430 3.617 -5.787 1.00 0.00 H new ATOM 0 HA LEU A 166 0.408 1.381 -4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.916 1.835 -6.511 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.785 2.747 -5.293 1.00 0.00 H new ATOM 0 HG LEU A 166 1.998 -0.068 -4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 166 4.027 -0.928 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 166 2.875 -0.254 -6.913 1.00 0.00 H new ATOM 0 HD13 LEU A 166 4.318 0.678 -6.447 1.00 0.00 H new ATOM 0 HD21 LEU A 166 4.155 -0.005 -3.447 1.00 0.00 H new ATOM 0 HD22 LEU A 166 4.450 1.633 -4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 166 3.096 1.340 -2.959 1.00 0.00 H new ATOM 215 N PRO A 167 -0.104 3.842 -3.063 1.00 0.00 N ATOM 216 CA PRO A 167 -0.013 4.921 -2.076 1.00 0.00 C ATOM 217 C PRO A 167 0.833 4.552 -0.859 1.00 0.00 C ATOM 218 O PRO A 167 1.743 5.290 -0.484 1.00 0.00 O ATOM 219 CB PRO A 167 -1.460 5.178 -1.641 1.00 0.00 C ATOM 220 CG PRO A 167 -2.323 4.445 -2.607 1.00 0.00 C ATOM 221 CD PRO A 167 -1.484 3.362 -3.235 1.00 0.00 C ATOM 0 HA PRO A 167 0.474 5.793 -2.514 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.629 4.825 -0.624 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.685 6.244 -1.650 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.186 4.015 -2.100 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -2.706 5.123 -3.369 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.638 2.401 -2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.731 3.224 -4.288 1.00 0.00 H new ATOM 229 N PRO A 168 0.531 3.416 -0.208 1.00 0.00 N ATOM 230 CA PRO A 168 1.248 2.973 0.982 1.00 0.00 C ATOM 231 C PRO A 168 2.432 2.064 0.670 1.00 0.00 C ATOM 232 O PRO A 168 2.299 0.843 0.650 1.00 0.00 O ATOM 233 CB PRO A 168 0.165 2.203 1.720 1.00 0.00 C ATOM 234 CG PRO A 168 -0.619 1.547 0.633 1.00 0.00 C ATOM 235 CD PRO A 168 -0.553 2.474 -0.557 1.00 0.00 C ATOM 0 HA PRO A 168 1.691 3.800 1.536 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.593 1.468 2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.460 2.867 2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.202 0.570 0.388 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.651 1.384 0.942 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.331 1.931 -1.476 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.499 2.992 -0.714 1.00 0.00 H new ATOM 243 N ILE A 169 3.589 2.664 0.436 1.00 0.00 N ATOM 244 CA ILE A 169 4.797 1.904 0.136 1.00 0.00 C ATOM 245 C ILE A 169 5.421 1.332 1.408 1.00 0.00 C ATOM 246 O ILE A 169 5.972 0.237 1.404 1.00 0.00 O ATOM 247 CB ILE A 169 5.836 2.782 -0.598 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.684 1.929 -1.543 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.722 3.530 0.390 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.710 2.727 -2.320 1.00 0.00 C ATOM 0 H ILE A 169 3.719 3.676 0.448 1.00 0.00 H new ATOM 0 HA ILE A 169 4.506 1.079 -0.514 1.00 0.00 H new ATOM 0 HB ILE A 169 5.295 3.522 -1.188 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.196 1.160 -0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.027 1.416 -2.245 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.443 4.139 -0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.105 4.173 1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 169 7.253 2.814 1.017 1.00 0.00 H new ATOM 0 HD11 ILE A 169 8.275 2.059 -2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.204 3.479 -2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 169 8.391 3.219 -1.625 1.00 0.00 H new ATOM 262 N ILE A 170 5.343 2.110 2.480 1.00 0.00 N ATOM 263 CA ILE A 170 5.908 1.735 3.779 1.00 0.00 C ATOM 264 C ILE A 170 5.010 0.776 4.558 1.00 0.00 C ATOM 265 O ILE A 170 5.416 -0.338 4.888 1.00 0.00 O ATOM 266 CB ILE A 170 6.169 2.978 4.653 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.876 4.065 3.840 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.991 2.601 5.877 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.971 5.217 3.458 1.00 0.00 C ATOM 0 H ILE A 170 4.886 3.022 2.478 1.00 0.00 H new ATOM 0 HA ILE A 170 6.847 1.228 3.557 1.00 0.00 H new ATOM 0 HB ILE A 170 5.211 3.373 4.991 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.717 4.450 4.417 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.287 3.620 2.934 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.167 3.489 6.484 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.449 1.861 6.465 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.946 2.183 5.559 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.538 5.950 2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.143 4.845 2.855 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.580 5.687 4.360 1.00 0.00 H new ATOM 281 N LEU A 171 3.795 1.213 4.872 1.00 0.00 N ATOM 282 CA LEU A 171 2.870 0.377 5.630 1.00 0.00 C ATOM 283 C LEU A 171 2.522 -0.878 4.844 1.00 0.00 C ATOM 284 O LEU A 171 2.601 -1.991 5.363 1.00 0.00 O ATOM 285 CB LEU A 171 1.594 1.147 5.985 1.00 0.00 C ATOM 286 CG LEU A 171 1.104 2.134 4.922 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.379 1.930 4.647 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.372 3.566 5.362 1.00 0.00 C ATOM 0 H LEU A 171 3.430 2.131 4.617 1.00 0.00 H new ATOM 0 HA LEU A 171 3.363 0.088 6.558 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.799 0.428 6.182 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.766 1.694 6.912 1.00 0.00 H new ATOM 0 HG LEU A 171 1.654 1.947 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.710 2.640 3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.546 0.914 4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.945 2.090 5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.018 4.255 4.595 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.848 3.763 6.297 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.443 3.707 5.509 1.00 0.00 H new ATOM 300 N ASP A 172 2.156 -0.698 3.584 1.00 0.00 N ATOM 301 CA ASP A 172 1.818 -1.823 2.725 1.00 0.00 C ATOM 302 C ASP A 172 3.072 -2.597 2.324 1.00 0.00 C ATOM 303 O ASP A 172 2.983 -3.622 1.648 1.00 0.00 O ATOM 304 CB ASP A 172 1.066 -1.345 1.486 1.00 0.00 C ATOM 305 CG ASP A 172 -0.093 -2.255 1.127 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.156 -3.326 0.535 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.247 -1.897 1.438 1.00 0.00 O ATOM 0 H ASP A 172 2.085 0.215 3.134 1.00 0.00 H new ATOM 0 HA ASP A 172 1.168 -2.495 3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.692 -0.336 1.658 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.756 -1.290 0.644 1.00 0.00 H new ATOM 312 N ALA A 173 4.242 -2.115 2.751 1.00 0.00 N ATOM 313 CA ALA A 173 5.492 -2.790 2.437 1.00 0.00 C ATOM 314 C ALA A 173 5.618 -4.046 3.288 1.00 0.00 C ATOM 315 O ALA A 173 5.568 -5.167 2.783 1.00 0.00 O ATOM 316 CB ALA A 173 6.683 -1.874 2.680 1.00 0.00 C ATOM 0 H ALA A 173 4.344 -1.268 3.310 1.00 0.00 H new ATOM 0 HA ALA A 173 5.485 -3.062 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.605 -2.403 2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.596 -0.989 2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.703 -1.573 3.727 1.00 0.00 H new ATOM 322 N GLY A 174 5.761 -3.835 4.591 1.00 0.00 N ATOM 323 CA GLY A 174 5.869 -4.936 5.528 1.00 0.00 C ATOM 324 C GLY A 174 4.807 -4.867 6.613 1.00 0.00 C ATOM 325 O GLY A 174 4.617 -5.822 7.365 1.00 0.00 O ATOM 0 H GLY A 174 5.804 -2.910 5.018 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.777 -5.880 4.990 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.858 -4.926 5.987 1.00 0.00 H new ATOM 329 N TYR A 175 4.113 -3.726 6.695 1.00 0.00 N ATOM 330 CA TYR A 175 3.061 -3.512 7.690 1.00 0.00 C ATOM 331 C TYR A 175 3.639 -3.200 9.071 1.00 0.00 C ATOM 332 O TYR A 175 3.022 -2.482 9.858 1.00 0.00 O ATOM 333 CB TYR A 175 2.134 -4.729 7.775 1.00 0.00 C ATOM 334 CG TYR A 175 0.828 -4.443 8.483 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.763 -4.403 9.869 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.338 -4.208 7.764 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.427 -4.140 10.521 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.532 -3.943 8.408 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.570 -3.911 9.786 1.00 0.00 C ATOM 340 OH TYR A 175 -2.757 -3.647 10.432 1.00 0.00 O ATOM 0 H TYR A 175 4.265 -2.930 6.076 1.00 0.00 H new ATOM 0 HA TYR A 175 2.484 -2.647 7.363 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.922 -5.085 6.767 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.652 -5.535 8.295 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.657 -4.580 10.448 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.311 -4.233 6.685 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.461 -4.114 11.600 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.430 -3.762 7.835 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.466 -3.508 9.770 1.00 0.00 H new ATOM 350 N PHE A 176 4.820 -3.735 9.363 1.00 0.00 N ATOM 351 CA PHE A 176 5.465 -3.499 10.649 1.00 0.00 C ATOM 352 C PHE A 176 6.539 -2.419 10.538 1.00 0.00 C ATOM 353 O PHE A 176 7.365 -2.260 11.437 1.00 0.00 O ATOM 354 CB PHE A 176 6.083 -4.796 11.171 1.00 0.00 C ATOM 355 CG PHE A 176 5.091 -5.708 11.834 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.338 -6.597 11.084 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.912 -5.676 13.208 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.423 -7.436 11.691 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.999 -6.514 13.820 1.00 0.00 C ATOM 360 CZ PHE A 176 3.254 -7.395 13.061 1.00 0.00 C ATOM 0 H PHE A 176 5.349 -4.333 8.728 1.00 0.00 H new ATOM 0 HA PHE A 176 4.705 -3.153 11.350 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.553 -5.325 10.342 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.872 -4.553 11.882 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.468 -6.635 10.012 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.492 -4.989 13.807 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.841 -8.123 11.095 1.00 0.00 H new ATOM 0 HE2 PHE A 176 3.868 -6.480 14.892 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.541 -8.051 13.538 1.00 0.00 H new ATOM 370 N LEU A 177 6.527 -1.681 9.429 1.00 0.00 N ATOM 371 CA LEU A 177 7.504 -0.622 9.207 1.00 0.00 C ATOM 372 C LEU A 177 7.040 0.703 9.818 1.00 0.00 C ATOM 373 O LEU A 177 7.809 1.375 10.505 1.00 0.00 O ATOM 374 CB LEU A 177 7.772 -0.447 7.709 1.00 0.00 C ATOM 375 CG LEU A 177 7.816 -1.747 6.901 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.307 -1.481 5.487 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.705 -2.775 7.588 1.00 0.00 C ATOM 0 H LEU A 177 5.852 -1.798 8.673 1.00 0.00 H new ATOM 0 HA LEU A 177 8.430 -0.916 9.702 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.999 0.197 7.290 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.722 0.073 7.584 1.00 0.00 H new ATOM 0 HG LEU A 177 6.804 -2.149 6.845 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.331 -2.417 4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.633 -0.781 4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.309 -1.054 5.524 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.723 -3.692 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.717 -2.380 7.676 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.312 -2.990 8.582 1.00 0.00 H new ATOM 389 N PRO A 178 5.772 1.098 9.585 1.00 0.00 N ATOM 390 CA PRO A 178 5.228 2.348 10.128 1.00 0.00 C ATOM 391 C PRO A 178 5.475 2.489 11.629 1.00 0.00 C ATOM 392 O PRO A 178 5.466 3.596 12.167 1.00 0.00 O ATOM 393 CB PRO A 178 3.729 2.237 9.846 1.00 0.00 C ATOM 394 CG PRO A 178 3.629 1.333 8.666 1.00 0.00 C ATOM 395 CD PRO A 178 4.774 0.364 8.782 1.00 0.00 C ATOM 0 HA PRO A 178 5.698 3.222 9.678 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.194 1.828 10.704 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.293 3.213 9.634 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.674 0.808 8.658 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.690 1.898 7.736 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.468 -0.561 9.271 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.169 0.092 7.803 1.00 0.00 H new ATOM 403 N LEU A 179 5.688 1.360 12.300 1.00 0.00 N ATOM 404 CA LEU A 179 5.930 1.355 13.739 1.00 0.00 C ATOM 405 C LEU A 179 7.270 2.002 14.094 1.00 0.00 C ATOM 406 O LEU A 179 7.560 2.235 15.267 1.00 0.00 O ATOM 407 CB LEU A 179 5.891 -0.078 14.275 1.00 0.00 C ATOM 408 CG LEU A 179 4.491 -0.663 14.465 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.653 0.235 15.360 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.810 -0.864 13.119 1.00 0.00 C ATOM 0 H LEU A 179 5.698 0.436 11.869 1.00 0.00 H new ATOM 0 HA LEU A 179 5.140 1.944 14.205 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.446 -0.720 13.591 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.412 -0.105 15.232 1.00 0.00 H new ATOM 0 HG LEU A 179 4.587 -1.635 14.950 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.660 -0.198 15.483 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.132 0.327 16.335 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.564 1.222 14.905 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.815 -1.281 13.273 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.726 0.095 12.607 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.400 -1.550 12.511 1.00 0.00 H new ATOM 422 N ARG A 180 8.085 2.287 13.082 1.00 0.00 N ATOM 423 CA ARG A 180 9.387 2.906 13.305 1.00 0.00 C ATOM 424 C ARG A 180 9.753 3.814 12.137 1.00 0.00 C ATOM 425 O ARG A 180 10.866 3.754 11.612 1.00 0.00 O ATOM 426 CB ARG A 180 10.461 1.832 13.490 1.00 0.00 C ATOM 427 CG ARG A 180 10.582 1.333 14.921 1.00 0.00 C ATOM 428 CD ARG A 180 10.730 -0.180 14.976 1.00 0.00 C ATOM 429 NE ARG A 180 9.447 -0.849 15.186 1.00 0.00 N ATOM 430 CZ ARG A 180 8.862 -0.975 16.374 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.436 -0.476 17.462 1.00 0.00 N ATOM 432 NH2 ARG A 180 7.697 -1.602 16.475 1.00 0.00 N ATOM 0 H ARG A 180 7.867 2.100 12.103 1.00 0.00 H new ATOM 0 HA ARG A 180 9.331 3.508 14.212 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.236 0.988 12.838 1.00 0.00 H new ATOM 0 HB3 ARG A 180 11.423 2.233 13.171 1.00 0.00 H new ATOM 0 HG2 ARG A 180 11.443 1.801 15.398 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.701 1.634 15.488 1.00 0.00 H new ATOM 0 HD2 ARG A 180 11.176 -0.535 14.047 1.00 0.00 H new ATOM 0 HD3 ARG A 180 11.415 -0.448 15.781 1.00 0.00 H new ATOM 0 HE ARG A 180 8.972 -1.242 14.373 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.331 0.008 17.390 1.00 0.00 H new ATOM 0 HH12 ARG A 180 8.982 -0.576 18.370 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.251 -1.987 15.642 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.247 -1.699 17.385 1.00 0.00 H new HETATM 446 N HSL A 181 8.756 4.682 11.737 1.00 0.00 N HETATM 447 CA HSL A 181 8.930 5.614 10.644 1.00 0.00 C HETATM 448 C HSL A 181 8.799 7.062 11.098 1.00 0.00 C HETATM 449 O HSL A 181 9.225 7.551 12.116 1.00 0.00 O HETATM 450 CB HSL A 181 7.873 5.496 9.559 1.00 0.00 C HETATM 451 CG HSL A 181 7.735 6.936 9.087 1.00 0.00 C HETATM 452 OD HSL A 181 8.113 7.748 10.170 1.00 0.00 O HETATM 0 HG3 HSL A 181 8.370 7.123 8.221 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.710 7.148 8.782 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.188 4.832 8.754 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.933 5.103 9.947 1.00 0.00 H new HETATM 0 HA HSL A 181 9.923 5.362 10.271 1.00 0.00 H new TER 459 HSL A 181