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= -0.229 X(o=-0.23,f=-0.015) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 0.393 9.376 -8.408 1.00 0.00 N ATOM 2 CA PHE A 155 1.255 10.587 -8.387 1.00 0.00 C ATOM 3 C PHE A 155 2.717 10.223 -8.151 1.00 0.00 C ATOM 4 O PHE A 155 3.023 9.172 -7.588 1.00 0.00 O ATOM 5 CB PHE A 155 0.755 11.517 -7.284 1.00 0.00 C ATOM 6 CG PHE A 155 0.138 12.784 -7.804 1.00 0.00 C ATOM 7 CD1 PHE A 155 0.763 13.516 -8.801 1.00 0.00 C ATOM 8 CD2 PHE A 155 -1.067 13.245 -7.295 1.00 0.00 C ATOM 9 CE1 PHE A 155 0.199 14.681 -9.283 1.00 0.00 C ATOM 10 CE2 PHE A 155 -1.637 14.411 -7.773 1.00 0.00 C ATOM 11 CZ PHE A 155 -1.002 15.129 -8.767 1.00 0.00 C ATOM 0 HA PHE A 155 1.197 11.085 -9.355 1.00 0.00 H new ATOM 0 HB2 PHE A 155 0.021 10.987 -6.677 1.00 0.00 H new ATOM 0 HB3 PHE A 155 1.588 11.770 -6.628 1.00 0.00 H new ATOM 0 HD1 PHE A 155 1.703 13.171 -9.206 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -1.566 12.687 -6.516 1.00 0.00 H new ATOM 0 HE1 PHE A 155 0.696 15.241 -10.062 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -2.576 14.759 -7.370 1.00 0.00 H new ATOM 0 HZ PHE A 155 -1.444 16.041 -9.141 1.00 0.00 H new ATOM 23 N LEU A 156 3.616 11.100 -8.587 1.00 0.00 N ATOM 24 CA LEU A 156 5.045 10.873 -8.425 1.00 0.00 C ATOM 25 C LEU A 156 5.464 11.078 -6.973 1.00 0.00 C ATOM 26 O LEU A 156 4.638 11.393 -6.115 1.00 0.00 O ATOM 27 CB LEU A 156 5.838 11.815 -9.333 1.00 0.00 C ATOM 28 CG LEU A 156 6.222 11.234 -10.696 1.00 0.00 C ATOM 29 CD1 LEU A 156 6.130 12.299 -11.776 1.00 0.00 C ATOM 30 CD2 LEU A 156 7.624 10.643 -10.649 1.00 0.00 C ATOM 0 H LEU A 156 3.378 11.974 -9.055 1.00 0.00 H new ATOM 0 HA LEU A 156 5.259 9.842 -8.706 1.00 0.00 H new ATOM 0 HB2 LEU A 156 5.251 12.719 -9.493 1.00 0.00 H new ATOM 0 HB3 LEU A 156 6.748 12.114 -8.814 1.00 0.00 H new ATOM 0 HG LEU A 156 5.520 10.437 -10.939 1.00 0.00 H new ATOM 0 HD11 LEU A 156 6.407 11.867 -12.738 1.00 0.00 H new ATOM 0 HD12 LEU A 156 5.109 12.677 -11.828 1.00 0.00 H new ATOM 0 HD13 LEU A 156 6.808 13.118 -11.538 1.00 0.00 H new ATOM 0 HD21 LEU A 156 7.880 10.235 -11.627 1.00 0.00 H new ATOM 0 HD22 LEU A 156 8.338 11.422 -10.383 1.00 0.00 H new ATOM 0 HD23 LEU A 156 7.659 9.848 -9.904 1.00 0.00 H new ATOM 42 N GLN A 157 6.753 10.900 -6.705 1.00 0.00 N ATOM 43 CA GLN A 157 7.285 11.069 -5.360 1.00 0.00 C ATOM 44 C GLN A 157 8.810 11.058 -5.377 1.00 0.00 C ATOM 45 O GLN A 157 9.447 12.110 -5.332 1.00 0.00 O ATOM 46 CB GLN A 157 6.751 9.972 -4.432 1.00 0.00 C ATOM 47 CG GLN A 157 7.134 10.169 -2.975 1.00 0.00 C ATOM 48 CD GLN A 157 6.280 11.215 -2.285 1.00 0.00 C ATOM 49 OE1 GLN A 157 6.797 12.167 -1.700 1.00 0.00 O ATOM 50 NE2 GLN A 157 4.964 11.043 -2.352 1.00 0.00 N ATOM 0 H GLN A 157 7.449 10.638 -7.403 1.00 0.00 H new ATOM 0 HA GLN A 157 6.955 12.036 -4.980 1.00 0.00 H new ATOM 0 HB2 GLN A 157 5.664 9.937 -4.512 1.00 0.00 H new ATOM 0 HB3 GLN A 157 7.127 9.006 -4.771 1.00 0.00 H new ATOM 0 HG2 GLN A 157 7.038 9.221 -2.446 1.00 0.00 H new ATOM 0 HG3 GLN A 157 8.182 10.463 -2.915 1.00 0.00 H new ATOM 0 HE21 GLN A 157 4.579 10.239 -2.848 1.00 0.00 H new ATOM 0 HE22 GLN A 157 4.339 11.715 -1.908 1.00 0.00 H new ATOM 59 N SER A 158 9.389 9.868 -5.452 1.00 0.00 N ATOM 60 CA SER A 158 10.839 9.724 -5.489 1.00 0.00 C ATOM 61 C SER A 158 11.228 8.331 -5.957 1.00 0.00 C ATOM 62 O SER A 158 12.280 7.808 -5.591 1.00 0.00 O ATOM 63 CB SER A 158 11.440 10.003 -4.111 1.00 0.00 C ATOM 64 OG SER A 158 11.186 8.932 -3.218 1.00 0.00 O ATOM 0 H SER A 158 8.877 8.987 -5.489 1.00 0.00 H new ATOM 0 HA SER A 158 11.235 10.451 -6.198 1.00 0.00 H new ATOM 0 HB2 SER A 158 12.515 10.156 -4.204 1.00 0.00 H new ATOM 0 HB3 SER A 158 11.020 10.925 -3.707 1.00 0.00 H new ATOM 0 HG SER A 158 11.582 9.134 -2.344 1.00 0.00 H new ATOM 70 N ASP A 159 10.359 7.733 -6.758 1.00 0.00 N ATOM 71 CA ASP A 159 10.584 6.401 -7.274 1.00 0.00 C ATOM 72 C ASP A 159 9.733 6.161 -8.515 1.00 0.00 C ATOM 73 O ASP A 159 10.243 5.780 -9.568 1.00 0.00 O ATOM 74 CB ASP A 159 10.238 5.383 -6.197 1.00 0.00 C ATOM 75 CG ASP A 159 9.045 5.803 -5.355 1.00 0.00 C ATOM 76 OD1 ASP A 159 8.221 6.603 -5.847 1.00 0.00 O ATOM 77 OD2 ASP A 159 8.936 5.333 -4.204 1.00 0.00 O ATOM 0 H ASP A 159 9.484 8.159 -7.064 1.00 0.00 H new ATOM 0 HA ASP A 159 11.633 6.296 -7.553 1.00 0.00 H new ATOM 0 HB2 ASP A 159 10.026 4.422 -6.666 1.00 0.00 H new ATOM 0 HB3 ASP A 159 11.102 5.238 -5.549 1.00 0.00 H new ATOM 82 N VAL A 160 8.433 6.399 -8.375 1.00 0.00 N ATOM 83 CA VAL A 160 7.481 6.229 -9.472 1.00 0.00 C ATOM 84 C VAL A 160 7.018 4.775 -9.602 1.00 0.00 C ATOM 85 O VAL A 160 5.821 4.509 -9.685 1.00 0.00 O ATOM 86 CB VAL A 160 8.057 6.743 -10.823 1.00 0.00 C ATOM 87 CG1 VAL A 160 8.433 5.601 -11.763 1.00 0.00 C ATOM 88 CG2 VAL A 160 7.067 7.681 -11.497 1.00 0.00 C ATOM 0 H VAL A 160 8.009 6.714 -7.502 1.00 0.00 H new ATOM 0 HA VAL A 160 6.611 6.838 -9.226 1.00 0.00 H new ATOM 0 HB VAL A 160 8.973 7.289 -10.597 1.00 0.00 H new ATOM 0 HG11 VAL A 160 8.830 6.010 -12.692 1.00 0.00 H new ATOM 0 HG12 VAL A 160 9.189 4.974 -11.290 1.00 0.00 H new ATOM 0 HG13 VAL A 160 7.549 5.002 -11.979 1.00 0.00 H new ATOM 0 HG21 VAL A 160 7.484 8.033 -12.441 1.00 0.00 H new ATOM 0 HG22 VAL A 160 6.134 7.150 -11.687 1.00 0.00 H new ATOM 0 HG23 VAL A 160 6.873 8.534 -10.846 1.00 0.00 H new ATOM 98 N PHE A 161 7.970 3.843 -9.626 1.00 0.00 N ATOM 99 CA PHE A 161 7.650 2.422 -9.754 1.00 0.00 C ATOM 100 C PHE A 161 6.969 1.896 -8.493 1.00 0.00 C ATOM 101 O PHE A 161 6.140 0.989 -8.552 1.00 0.00 O ATOM 102 CB PHE A 161 8.921 1.617 -10.039 1.00 0.00 C ATOM 103 CG PHE A 161 8.862 0.835 -11.320 1.00 0.00 C ATOM 104 CD1 PHE A 161 7.727 0.112 -11.654 1.00 0.00 C ATOM 105 CD2 PHE A 161 9.940 0.821 -12.189 1.00 0.00 C ATOM 106 CE1 PHE A 161 7.670 -0.609 -12.832 1.00 0.00 C ATOM 107 CE2 PHE A 161 9.889 0.102 -13.369 1.00 0.00 C ATOM 108 CZ PHE A 161 8.752 -0.614 -13.690 1.00 0.00 C ATOM 0 H PHE A 161 8.967 4.046 -9.559 1.00 0.00 H new ATOM 0 HA PHE A 161 6.958 2.306 -10.588 1.00 0.00 H new ATOM 0 HB2 PHE A 161 9.771 2.298 -10.077 1.00 0.00 H new ATOM 0 HB3 PHE A 161 9.099 0.930 -9.212 1.00 0.00 H new ATOM 0 HD1 PHE A 161 6.878 0.112 -10.986 1.00 0.00 H new ATOM 0 HD2 PHE A 161 10.831 1.378 -11.942 1.00 0.00 H new ATOM 0 HE1 PHE A 161 6.780 -1.168 -13.081 1.00 0.00 H new ATOM 0 HE2 PHE A 161 10.736 0.100 -14.038 1.00 0.00 H new ATOM 0 HZ PHE A 161 8.709 -1.177 -14.611 1.00 0.00 H new ATOM 118 N PHE A 162 7.326 2.479 -7.359 1.00 0.00 N ATOM 119 CA PHE A 162 6.759 2.089 -6.074 1.00 0.00 C ATOM 120 C PHE A 162 5.294 2.489 -5.982 1.00 0.00 C ATOM 121 O PHE A 162 4.416 1.645 -5.800 1.00 0.00 O ATOM 122 CB PHE A 162 7.542 2.758 -4.962 1.00 0.00 C ATOM 123 CG PHE A 162 8.591 1.878 -4.340 1.00 0.00 C ATOM 124 CD1 PHE A 162 8.319 0.550 -4.049 1.00 0.00 C ATOM 125 CD2 PHE A 162 9.849 2.380 -4.046 1.00 0.00 C ATOM 126 CE1 PHE A 162 9.283 -0.259 -3.478 1.00 0.00 C ATOM 127 CE2 PHE A 162 10.817 1.575 -3.475 1.00 0.00 C ATOM 128 CZ PHE A 162 10.533 0.253 -3.191 1.00 0.00 C ATOM 0 H PHE A 162 8.012 3.231 -7.301 1.00 0.00 H new ATOM 0 HA PHE A 162 6.823 1.005 -5.977 1.00 0.00 H new ATOM 0 HB2 PHE A 162 8.021 3.654 -5.357 1.00 0.00 H new ATOM 0 HB3 PHE A 162 6.848 3.083 -4.187 1.00 0.00 H new ATOM 0 HD1 PHE A 162 7.343 0.143 -4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 162 10.076 3.413 -4.266 1.00 0.00 H new ATOM 0 HE1 PHE A 162 9.059 -1.292 -3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 162 11.793 1.979 -3.251 1.00 0.00 H new ATOM 0 HZ PHE A 162 11.287 -0.379 -2.745 1.00 0.00 H new ATOM 138 N LEU A 163 5.039 3.785 -6.135 1.00 0.00 N ATOM 139 CA LEU A 163 3.681 4.310 -6.101 1.00 0.00 C ATOM 140 C LEU A 163 2.894 3.779 -7.293 1.00 0.00 C ATOM 141 O LEU A 163 1.695 4.018 -7.429 1.00 0.00 O ATOM 142 CB LEU A 163 3.714 5.835 -6.144 1.00 0.00 C ATOM 143 CG LEU A 163 3.908 6.522 -4.792 1.00 0.00 C ATOM 144 CD1 LEU A 163 3.846 8.034 -4.949 1.00 0.00 C ATOM 145 CD2 LEU A 163 2.864 6.042 -3.797 1.00 0.00 C ATOM 0 H LEU A 163 5.759 4.492 -6.284 1.00 0.00 H new ATOM 0 HA LEU A 163 3.197 3.989 -5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 163 4.519 6.146 -6.810 1.00 0.00 H new ATOM 0 HB3 LEU A 163 2.782 6.190 -6.583 1.00 0.00 H new ATOM 0 HG LEU A 163 4.893 6.258 -4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.986 8.507 -3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 163 4.633 8.362 -5.629 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.875 8.318 -5.354 1.00 0.00 H new ATOM 0 HD21 LEU A 163 3.017 6.541 -2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 163 1.868 6.276 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 163 2.957 4.964 -3.663 1.00 0.00 H new ATOM 157 N PHE A 164 3.604 3.064 -8.156 1.00 0.00 N ATOM 158 CA PHE A 164 3.041 2.485 -9.356 1.00 0.00 C ATOM 159 C PHE A 164 2.266 1.206 -9.041 1.00 0.00 C ATOM 160 O PHE A 164 1.121 1.042 -9.465 1.00 0.00 O ATOM 161 CB PHE A 164 4.187 2.177 -10.316 1.00 0.00 C ATOM 162 CG PHE A 164 4.059 2.853 -11.654 1.00 0.00 C ATOM 163 CD1 PHE A 164 3.683 4.183 -11.742 1.00 0.00 C ATOM 164 CD2 PHE A 164 4.315 2.153 -12.823 1.00 0.00 C ATOM 165 CE1 PHE A 164 3.565 4.805 -12.971 1.00 0.00 C ATOM 166 CE2 PHE A 164 4.197 2.769 -14.054 1.00 0.00 C ATOM 167 CZ PHE A 164 3.823 4.097 -14.129 1.00 0.00 C ATOM 0 H PHE A 164 4.598 2.871 -8.036 1.00 0.00 H new ATOM 0 HA PHE A 164 2.342 3.190 -9.805 1.00 0.00 H new ATOM 0 HB2 PHE A 164 5.126 2.481 -9.854 1.00 0.00 H new ATOM 0 HB3 PHE A 164 4.241 1.099 -10.468 1.00 0.00 H new ATOM 0 HD1 PHE A 164 3.480 4.741 -10.840 1.00 0.00 H new ATOM 0 HD2 PHE A 164 4.610 1.115 -12.771 1.00 0.00 H new ATOM 0 HE1 PHE A 164 3.272 5.843 -13.026 1.00 0.00 H new ATOM 0 HE2 PHE A 164 4.397 2.212 -14.958 1.00 0.00 H new ATOM 0 HZ PHE A 164 3.733 4.580 -15.091 1.00 0.00 H new ATOM 177 N LEU A 165 2.898 0.303 -8.298 1.00 0.00 N ATOM 178 CA LEU A 165 2.270 -0.963 -7.930 1.00 0.00 C ATOM 179 C LEU A 165 1.073 -0.743 -7.019 1.00 0.00 C ATOM 180 O LEU A 165 -0.010 -1.277 -7.259 1.00 0.00 O ATOM 181 CB LEU A 165 3.267 -1.879 -7.219 1.00 0.00 C ATOM 182 CG LEU A 165 4.693 -1.853 -7.774 1.00 0.00 C ATOM 183 CD1 LEU A 165 5.569 -2.853 -7.037 1.00 0.00 C ATOM 184 CD2 LEU A 165 4.689 -2.148 -9.267 1.00 0.00 C ATOM 0 H LEU A 165 3.845 0.424 -7.938 1.00 0.00 H new ATOM 0 HA LEU A 165 1.935 -1.433 -8.855 1.00 0.00 H new ATOM 0 HB2 LEU A 165 3.300 -1.603 -6.165 1.00 0.00 H new ATOM 0 HB3 LEU A 165 2.894 -2.902 -7.269 1.00 0.00 H new ATOM 0 HG LEU A 165 5.104 -0.855 -7.621 1.00 0.00 H new ATOM 0 HD11 LEU A 165 6.579 -2.821 -7.444 1.00 0.00 H new ATOM 0 HD12 LEU A 165 5.597 -2.600 -5.977 1.00 0.00 H new ATOM 0 HD13 LEU A 165 5.159 -3.856 -7.160 1.00 0.00 H new ATOM 0 HD21 LEU A 165 5.711 -2.125 -9.645 1.00 0.00 H new ATOM 0 HD22 LEU A 165 4.259 -3.134 -9.442 1.00 0.00 H new ATOM 0 HD23 LEU A 165 4.094 -1.396 -9.785 1.00 0.00 H new ATOM 196 N LEU A 166 1.283 0.022 -5.956 1.00 0.00 N ATOM 197 CA LEU A 166 0.225 0.280 -4.996 1.00 0.00 C ATOM 198 C LEU A 166 0.514 1.538 -4.175 1.00 0.00 C ATOM 199 O LEU A 166 1.584 1.668 -3.579 1.00 0.00 O ATOM 200 CB LEU A 166 0.090 -0.936 -4.079 1.00 0.00 C ATOM 201 CG LEU A 166 -1.154 -1.792 -4.316 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.167 -2.989 -3.377 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.415 -0.958 -4.139 1.00 0.00 C ATOM 0 H LEU A 166 2.173 0.472 -5.740 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.709 0.450 -5.531 1.00 0.00 H new ATOM 0 HB2 LEU A 166 0.973 -1.564 -4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.084 -0.593 -3.045 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.127 -2.162 -5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -2.060 -3.586 -3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.281 -3.599 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.170 -2.641 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -3.292 -1.583 -4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.448 -0.558 -3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.410 -0.135 -4.853 1.00 0.00 H new ATOM 215 N PRO A 167 -0.438 2.493 -4.142 1.00 0.00 N ATOM 216 CA PRO A 167 -0.280 3.746 -3.402 1.00 0.00 C ATOM 217 C PRO A 167 0.242 3.558 -1.981 1.00 0.00 C ATOM 218 O PRO A 167 1.093 4.322 -1.526 1.00 0.00 O ATOM 219 CB PRO A 167 -1.688 4.361 -3.377 1.00 0.00 C ATOM 220 CG PRO A 167 -2.595 3.397 -4.077 1.00 0.00 C ATOM 221 CD PRO A 167 -1.730 2.432 -4.838 1.00 0.00 C ATOM 0 HA PRO A 167 0.465 4.378 -3.885 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -2.019 4.528 -2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.695 5.330 -3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.219 2.867 -3.358 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.267 3.925 -4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.145 1.424 -4.822 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.634 2.721 -5.885 1.00 0.00 H new ATOM 229 N PRO A 168 -0.265 2.561 -1.245 1.00 0.00 N ATOM 230 CA PRO A 168 0.153 2.320 0.131 1.00 0.00 C ATOM 231 C PRO A 168 1.382 1.419 0.234 1.00 0.00 C ATOM 232 O PRO A 168 1.319 0.320 0.786 1.00 0.00 O ATOM 233 CB PRO A 168 -1.077 1.647 0.706 1.00 0.00 C ATOM 234 CG PRO A 168 -1.591 0.815 -0.416 1.00 0.00 C ATOM 235 CD PRO A 168 -1.307 1.601 -1.670 1.00 0.00 C ATOM 0 HA PRO A 168 0.460 3.228 0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.829 1.037 1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.817 2.378 1.032 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.096 -0.156 -0.442 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.659 0.626 -0.306 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.955 0.957 -2.476 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.198 2.111 -2.035 1.00 0.00 H new ATOM 243 N ILE A 169 2.498 1.903 -0.299 1.00 0.00 N ATOM 244 CA ILE A 169 3.755 1.164 -0.275 1.00 0.00 C ATOM 245 C ILE A 169 4.426 1.257 1.091 1.00 0.00 C ATOM 246 O ILE A 169 5.074 0.315 1.547 1.00 0.00 O ATOM 247 CB ILE A 169 4.720 1.700 -1.355 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.641 0.584 -1.850 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.532 2.882 -0.836 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.612 0.093 -0.799 1.00 0.00 C ATOM 0 H ILE A 169 2.557 2.812 -0.757 1.00 0.00 H new ATOM 0 HA ILE A 169 3.523 0.119 -0.481 1.00 0.00 H new ATOM 0 HB ILE A 169 4.122 2.054 -2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.033 -0.254 -2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.202 0.943 -2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.201 3.236 -1.620 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.857 3.687 -0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.119 2.569 0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.234 -0.698 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.245 0.919 -0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.058 -0.296 0.055 1.00 0.00 H new ATOM 262 N ILE A 170 4.276 2.412 1.723 1.00 0.00 N ATOM 263 CA ILE A 170 4.876 2.666 3.030 1.00 0.00 C ATOM 264 C ILE A 170 4.198 1.852 4.127 1.00 0.00 C ATOM 265 O ILE A 170 4.869 1.302 5.000 1.00 0.00 O ATOM 266 CB ILE A 170 4.807 4.162 3.397 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.333 5.017 2.242 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.600 4.433 4.668 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.238 5.646 1.409 1.00 0.00 C ATOM 0 H ILE A 170 3.740 3.196 1.350 1.00 0.00 H new ATOM 0 HA ILE A 170 5.920 2.361 2.958 1.00 0.00 H new ATOM 0 HB ILE A 170 3.766 4.429 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.970 5.805 2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.958 4.399 1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.542 5.493 4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.185 3.847 5.488 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.642 4.153 4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.684 6.237 0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.614 4.863 0.977 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.626 6.291 2.040 1.00 0.00 H new ATOM 281 N LEU A 171 2.874 1.764 4.078 1.00 0.00 N ATOM 282 CA LEU A 171 2.131 0.996 5.072 1.00 0.00 C ATOM 283 C LEU A 171 2.449 -0.486 4.919 1.00 0.00 C ATOM 284 O LEU A 171 2.951 -1.130 5.840 1.00 0.00 O ATOM 285 CB LEU A 171 0.628 1.235 4.916 1.00 0.00 C ATOM 286 CG LEU A 171 0.225 2.689 4.666 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.289 2.830 4.650 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.835 3.600 5.721 1.00 0.00 C ATOM 0 H LEU A 171 2.296 2.211 3.367 1.00 0.00 H new ATOM 0 HA LEU A 171 2.429 1.323 6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.263 0.626 4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.125 0.884 5.817 1.00 0.00 H new ATOM 0 HG LEU A 171 0.607 2.988 3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.556 3.872 4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.704 2.208 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.694 2.512 5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.538 4.631 5.528 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.483 3.300 6.708 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.922 3.523 5.684 1.00 0.00 H new ATOM 300 N ASP A 172 2.165 -1.011 3.734 1.00 0.00 N ATOM 301 CA ASP A 172 2.426 -2.408 3.414 1.00 0.00 C ATOM 302 C ASP A 172 3.918 -2.660 3.181 1.00 0.00 C ATOM 303 O ASP A 172 4.302 -3.739 2.729 1.00 0.00 O ATOM 304 CB ASP A 172 1.635 -2.822 2.171 1.00 0.00 C ATOM 305 CG ASP A 172 0.136 -2.799 2.402 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.405 -1.707 2.681 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.496 -3.871 2.303 1.00 0.00 O ATOM 0 H ASP A 172 1.748 -0.481 2.969 1.00 0.00 H new ATOM 0 HA ASP A 172 2.107 -3.008 4.267 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.883 -2.153 1.347 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.937 -3.825 1.869 1.00 0.00 H new ATOM 312 N ALA A 173 4.762 -1.673 3.495 1.00 0.00 N ATOM 313 CA ALA A 173 6.200 -1.825 3.313 1.00 0.00 C ATOM 314 C ALA A 173 6.742 -2.789 4.358 1.00 0.00 C ATOM 315 O ALA A 173 7.457 -3.739 4.041 1.00 0.00 O ATOM 316 CB ALA A 173 6.898 -0.476 3.419 1.00 0.00 C ATOM 0 H ALA A 173 4.474 -0.770 3.873 1.00 0.00 H new ATOM 0 HA ALA A 173 6.394 -2.227 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.971 -0.610 3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.513 0.194 2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.710 -0.045 4.403 1.00 0.00 H new ATOM 322 N GLY A 174 6.354 -2.550 5.602 1.00 0.00 N ATOM 323 CA GLY A 174 6.755 -3.412 6.694 1.00 0.00 C ATOM 324 C GLY A 174 5.540 -4.050 7.332 1.00 0.00 C ATOM 325 O GLY A 174 5.610 -5.151 7.878 1.00 0.00 O ATOM 0 H GLY A 174 5.762 -1.766 5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.430 -4.185 6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.305 -2.836 7.438 1.00 0.00 H new ATOM 329 N TYR A 175 4.414 -3.341 7.241 1.00 0.00 N ATOM 330 CA TYR A 175 3.140 -3.796 7.780 1.00 0.00 C ATOM 331 C TYR A 175 3.090 -3.684 9.305 1.00 0.00 C ATOM 332 O TYR A 175 2.029 -3.438 9.876 1.00 0.00 O ATOM 333 CB TYR A 175 2.851 -5.236 7.345 1.00 0.00 C ATOM 334 CG TYR A 175 1.378 -5.570 7.290 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.527 -4.906 6.415 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.837 -6.551 8.112 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.820 -5.208 6.361 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.509 -6.859 8.064 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.333 -6.186 7.188 1.00 0.00 C ATOM 340 OH TYR A 175 -2.674 -6.490 7.137 1.00 0.00 O ATOM 0 H TYR A 175 4.364 -2.429 6.787 1.00 0.00 H new ATOM 0 HA TYR A 175 2.368 -3.141 7.375 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.290 -5.404 6.361 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.344 -5.921 8.035 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.926 -4.140 5.766 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.479 -7.081 8.800 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.468 -4.682 5.675 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.914 -7.624 8.710 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.873 -7.201 7.782 1.00 0.00 H new ATOM 350 N PHE A 176 4.237 -3.844 9.962 1.00 0.00 N ATOM 351 CA PHE A 176 4.300 -3.735 11.414 1.00 0.00 C ATOM 352 C PHE A 176 4.589 -2.288 11.792 1.00 0.00 C ATOM 353 O PHE A 176 5.497 -1.995 12.570 1.00 0.00 O ATOM 354 CB PHE A 176 5.382 -4.664 11.978 1.00 0.00 C ATOM 355 CG PHE A 176 4.832 -5.887 12.658 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.392 -5.828 13.972 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.758 -7.097 11.985 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.890 -6.952 14.600 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.256 -8.224 12.610 1.00 0.00 C ATOM 360 CZ PHE A 176 3.822 -8.152 13.918 1.00 0.00 C ATOM 0 H PHE A 176 5.130 -4.048 9.513 1.00 0.00 H new ATOM 0 HA PHE A 176 3.344 -4.037 11.841 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.041 -4.975 11.167 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.993 -4.107 12.689 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.442 -4.893 14.510 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.096 -7.160 10.961 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.551 -6.893 15.624 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.204 -9.160 12.074 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.430 -9.031 14.407 1.00 0.00 H new ATOM 370 N LEU A 177 3.803 -1.388 11.213 1.00 0.00 N ATOM 371 CA LEU A 177 3.941 0.037 11.444 1.00 0.00 C ATOM 372 C LEU A 177 5.300 0.534 10.970 1.00 0.00 C ATOM 373 O LEU A 177 6.144 0.942 11.768 1.00 0.00 O ATOM 374 CB LEU A 177 3.724 0.358 12.919 1.00 0.00 C ATOM 375 CG LEU A 177 2.274 0.240 13.396 1.00 0.00 C ATOM 376 CD1 LEU A 177 2.211 -0.453 14.750 1.00 0.00 C ATOM 377 CD2 LEU A 177 1.622 1.612 13.470 1.00 0.00 C ATOM 0 H LEU A 177 3.051 -1.631 10.569 1.00 0.00 H new ATOM 0 HA LEU A 177 3.177 0.557 10.865 1.00 0.00 H new ATOM 0 HB2 LEU A 177 4.344 -0.311 13.517 1.00 0.00 H new ATOM 0 HB3 LEU A 177 4.073 1.373 13.111 1.00 0.00 H new ATOM 0 HG LEU A 177 1.724 -0.364 12.674 1.00 0.00 H new ATOM 0 HD11 LEU A 177 1.172 -0.528 15.073 1.00 0.00 H new ATOM 0 HD12 LEU A 177 2.638 -1.452 14.667 1.00 0.00 H new ATOM 0 HD13 LEU A 177 2.777 0.124 15.481 1.00 0.00 H new ATOM 0 HD21 LEU A 177 0.592 1.507 13.811 1.00 0.00 H new ATOM 0 HD22 LEU A 177 2.174 2.240 14.170 1.00 0.00 H new ATOM 0 HD23 LEU A 177 1.632 2.073 12.483 1.00 0.00 H new ATOM 389 N PRO A 178 5.515 0.498 9.647 1.00 0.00 N ATOM 390 CA PRO A 178 6.767 0.937 9.017 1.00 0.00 C ATOM 391 C PRO A 178 7.089 2.405 9.321 1.00 0.00 C ATOM 392 O PRO A 178 6.880 2.866 10.444 1.00 0.00 O ATOM 393 CB PRO A 178 6.491 0.719 7.520 1.00 0.00 C ATOM 394 CG PRO A 178 5.422 -0.309 7.488 1.00 0.00 C ATOM 395 CD PRO A 178 4.545 0.013 8.650 1.00 0.00 C ATOM 0 HA PRO A 178 7.636 0.391 9.383 1.00 0.00 H new ATOM 0 HB2 PRO A 178 6.170 1.642 7.037 1.00 0.00 H new ATOM 0 HB3 PRO A 178 7.385 0.379 6.996 1.00 0.00 H new ATOM 0 HG2 PRO A 178 4.866 -0.272 6.551 1.00 0.00 H new ATOM 0 HG3 PRO A 178 5.837 -1.313 7.573 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.803 0.771 8.402 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.000 -0.862 9.004 1.00 0.00 H new ATOM 403 N LEU A 179 7.608 3.131 8.323 1.00 0.00 N ATOM 404 CA LEU A 179 7.970 4.541 8.485 1.00 0.00 C ATOM 405 C LEU A 179 9.387 4.670 9.026 1.00 0.00 C ATOM 406 O LEU A 179 9.592 4.939 10.209 1.00 0.00 O ATOM 407 CB LEU A 179 6.988 5.274 9.408 1.00 0.00 C ATOM 408 CG LEU A 179 6.605 6.684 8.956 1.00 0.00 C ATOM 409 CD1 LEU A 179 7.849 7.515 8.689 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.727 6.622 7.715 1.00 0.00 C ATOM 0 H LEU A 179 7.787 2.760 7.390 1.00 0.00 H new ATOM 0 HA LEU A 179 7.919 5.006 7.501 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.080 4.677 9.494 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.426 5.335 10.404 1.00 0.00 H new ATOM 0 HG LEU A 179 6.039 7.162 9.756 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.557 8.515 8.368 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.442 7.585 9.601 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.442 7.042 7.906 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.463 7.633 7.405 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.269 6.126 6.910 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.819 6.062 7.939 1.00 0.00 H new ATOM 422 N ARG A 180 10.364 4.470 8.148 1.00 0.00 N ATOM 423 CA ARG A 180 11.768 4.558 8.534 1.00 0.00 C ATOM 424 C ARG A 180 12.136 3.424 9.485 1.00 0.00 C ATOM 425 O ARG A 180 12.740 3.649 10.536 1.00 0.00 O ATOM 426 CB ARG A 180 12.053 5.911 9.192 1.00 0.00 C ATOM 427 CG ARG A 180 11.548 7.095 8.383 1.00 0.00 C ATOM 428 CD ARG A 180 12.694 7.908 7.802 1.00 0.00 C ATOM 429 NE ARG A 180 12.388 8.404 6.463 1.00 0.00 N ATOM 430 CZ ARG A 180 13.028 9.415 5.882 1.00 0.00 C ATOM 431 NH1 ARG A 180 14.010 10.043 6.520 1.00 0.00 N ATOM 432 NH2 ARG A 180 12.686 9.803 4.662 1.00 0.00 N ATOM 0 H ARG A 180 10.210 4.246 7.165 1.00 0.00 H new ATOM 0 HA ARG A 180 12.378 4.467 7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 180 11.591 5.931 10.179 1.00 0.00 H new ATOM 0 HB3 ARG A 180 13.128 6.015 9.341 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.909 6.738 7.575 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.933 7.734 9.017 1.00 0.00 H new ATOM 0 HD2 ARG A 180 12.912 8.750 8.460 1.00 0.00 H new ATOM 0 HD3 ARG A 180 13.593 7.292 7.764 1.00 0.00 H new ATOM 0 HE ARG A 180 11.639 7.948 5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 180 14.276 9.750 7.460 1.00 0.00 H new ATOM 0 HH12 ARG A 180 14.497 10.818 6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.932 9.326 4.168 1.00 0.00 H new ATOM 0 HH22 ARG A 180 13.177 10.578 4.217 1.00 0.00 H new HETATM 446 N HSL A 181 11.746 2.163 9.075 1.00 0.00 N HETATM 447 CA HSL A 181 12.017 0.975 9.859 1.00 0.00 C HETATM 448 C HSL A 181 12.912 -0.009 9.119 1.00 0.00 C HETATM 449 O HSL A 181 14.103 0.080 8.931 1.00 0.00 O HETATM 450 CB HSL A 181 10.784 0.144 10.169 1.00 0.00 C HETATM 451 CG HSL A 181 10.810 -0.880 9.043 1.00 0.00 C HETATM 452 OD HSL A 181 12.160 -1.035 8.685 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.382 -1.828 9.369 1.00 0.00 H new HETATM 0 HG2 HSL A 181 10.219 -0.539 8.193 1.00 0.00 H new HETATM 0 HB3 HSL A 181 10.843 -0.326 11.151 1.00 0.00 H new HETATM 0 HB2 HSL A 181 9.873 0.743 10.157 1.00 0.00 H new HETATM 0 HA HSL A 181 12.468 1.385 10.763 1.00 0.00 H new TER 459 HSL A 181