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= -0.274 K(o=-0.27,f=-2.3!) USER MOD Single : A 158 SER OG : rot -174:sc= -0.583 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.794 11.533 -0.546 1.00 0.00 N ATOM 2 CA PHE A 155 -2.942 11.882 0.893 1.00 0.00 C ATOM 3 C PHE A 155 -2.883 13.384 1.120 1.00 0.00 C ATOM 4 O PHE A 155 -3.131 13.866 2.226 1.00 0.00 O ATOM 5 CB PHE A 155 -1.832 11.185 1.675 1.00 0.00 C ATOM 6 CG PHE A 155 -2.304 10.536 2.945 1.00 0.00 C ATOM 7 CD1 PHE A 155 -3.146 9.435 2.904 1.00 0.00 C ATOM 8 CD2 PHE A 155 -1.904 11.024 4.178 1.00 0.00 C ATOM 9 CE1 PHE A 155 -3.580 8.834 4.070 1.00 0.00 C ATOM 10 CE2 PHE A 155 -2.336 10.427 5.348 1.00 0.00 C ATOM 11 CZ PHE A 155 -3.175 9.331 5.293 1.00 0.00 C ATOM 0 HA PHE A 155 -3.920 11.547 1.238 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -1.372 10.428 1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -1.057 11.913 1.916 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -3.466 9.043 1.950 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -1.247 11.880 4.226 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -4.235 7.977 4.025 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -2.018 10.817 6.304 1.00 0.00 H new ATOM 0 HZ PHE A 155 -3.514 8.863 6.206 1.00 0.00 H new ATOM 23 N LEU A 156 -2.558 14.119 0.069 1.00 0.00 N ATOM 24 CA LEU A 156 -2.470 15.566 0.142 1.00 0.00 C ATOM 25 C LEU A 156 -1.316 16.006 1.039 1.00 0.00 C ATOM 26 O LEU A 156 -1.507 16.767 1.987 1.00 0.00 O ATOM 27 CB LEU A 156 -3.791 16.165 0.640 1.00 0.00 C ATOM 28 CG LEU A 156 -4.784 16.541 -0.460 1.00 0.00 C ATOM 29 CD1 LEU A 156 -6.200 16.579 0.091 1.00 0.00 C ATOM 30 CD2 LEU A 156 -4.414 17.882 -1.074 1.00 0.00 C ATOM 0 H LEU A 156 -2.349 13.732 -0.851 1.00 0.00 H new ATOM 0 HA LEU A 156 -2.276 15.937 -0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -4.268 15.449 1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -3.570 17.055 1.229 1.00 0.00 H new ATOM 0 HG LEU A 156 -4.739 15.781 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -6.893 16.848 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -6.464 15.597 0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -6.260 17.319 0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -5.131 18.135 -1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -4.431 18.652 -0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -3.414 17.822 -1.505 1.00 0.00 H new ATOM 42 N GLN A 157 -0.114 15.524 0.731 1.00 0.00 N ATOM 43 CA GLN A 157 1.069 15.875 1.511 1.00 0.00 C ATOM 44 C GLN A 157 2.346 15.402 0.826 1.00 0.00 C ATOM 45 O GLN A 157 3.226 16.204 0.515 1.00 0.00 O ATOM 46 CB GLN A 157 0.977 15.278 2.919 1.00 0.00 C ATOM 47 CG GLN A 157 0.542 16.278 3.978 1.00 0.00 C ATOM 48 CD GLN A 157 1.252 16.072 5.302 1.00 0.00 C ATOM 49 OE1 GLN A 157 2.334 15.491 5.356 1.00 0.00 O ATOM 50 NE2 GLN A 157 0.641 16.551 6.381 1.00 0.00 N ATOM 0 H GLN A 157 0.066 14.892 -0.049 1.00 0.00 H new ATOM 0 HA GLN A 157 1.107 16.962 1.586 1.00 0.00 H new ATOM 0 HB2 GLN A 157 0.273 14.446 2.906 1.00 0.00 H new ATOM 0 HB3 GLN A 157 1.949 14.869 3.195 1.00 0.00 H new ATOM 0 HG2 GLN A 157 0.736 17.289 3.619 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -0.534 16.195 4.130 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -0.257 17.027 6.290 1.00 0.00 H new ATOM 0 HE22 GLN A 157 1.070 16.443 7.300 1.00 0.00 H new ATOM 59 N SER A 158 2.446 14.098 0.596 1.00 0.00 N ATOM 60 CA SER A 158 3.622 13.525 -0.050 1.00 0.00 C ATOM 61 C SER A 158 3.617 13.821 -1.547 1.00 0.00 C ATOM 62 O SER A 158 3.615 12.906 -2.371 1.00 0.00 O ATOM 63 CB SER A 158 3.676 12.015 0.188 1.00 0.00 C ATOM 64 OG SER A 158 2.912 11.651 1.326 1.00 0.00 O ATOM 0 H SER A 158 1.728 13.418 0.847 1.00 0.00 H new ATOM 0 HA SER A 158 4.508 13.984 0.388 1.00 0.00 H new ATOM 0 HB2 SER A 158 3.298 11.491 -0.690 1.00 0.00 H new ATOM 0 HB3 SER A 158 4.711 11.702 0.325 1.00 0.00 H new ATOM 0 HG SER A 158 3.038 10.697 1.513 1.00 0.00 H new ATOM 70 N ASP A 159 3.613 15.106 -1.894 1.00 0.00 N ATOM 71 CA ASP A 159 3.608 15.532 -3.294 1.00 0.00 C ATOM 72 C ASP A 159 2.231 15.354 -3.931 1.00 0.00 C ATOM 73 O ASP A 159 1.722 16.266 -4.580 1.00 0.00 O ATOM 74 CB ASP A 159 4.656 14.755 -4.097 1.00 0.00 C ATOM 75 CG ASP A 159 5.503 15.659 -4.971 1.00 0.00 C ATOM 76 OD1 ASP A 159 5.046 16.015 -6.078 1.00 0.00 O ATOM 77 OD2 ASP A 159 6.625 16.012 -4.550 1.00 0.00 O ATOM 0 H ASP A 159 3.613 15.874 -1.223 1.00 0.00 H new ATOM 0 HA ASP A 159 3.856 16.593 -3.312 1.00 0.00 H new ATOM 0 HB2 ASP A 159 5.303 14.208 -3.411 1.00 0.00 H new ATOM 0 HB3 ASP A 159 4.156 14.015 -4.722 1.00 0.00 H new ATOM 82 N VAL A 160 1.645 14.169 -3.751 1.00 0.00 N ATOM 83 CA VAL A 160 0.338 13.842 -4.307 1.00 0.00 C ATOM 84 C VAL A 160 0.486 13.399 -5.756 1.00 0.00 C ATOM 85 O VAL A 160 0.235 12.242 -6.092 1.00 0.00 O ATOM 86 CB VAL A 160 -0.638 15.029 -4.222 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.994 14.661 -4.805 1.00 0.00 C ATOM 88 CG2 VAL A 160 -0.777 15.500 -2.782 1.00 0.00 C ATOM 0 H VAL A 160 2.067 13.411 -3.215 1.00 0.00 H new ATOM 0 HA VAL A 160 -0.077 13.028 -3.712 1.00 0.00 H new ATOM 0 HB VAL A 160 -0.232 15.849 -4.814 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -2.665 15.517 -4.733 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -1.876 14.380 -5.851 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -2.414 13.823 -4.249 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -1.471 16.340 -2.739 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -1.157 14.684 -2.167 1.00 0.00 H new ATOM 0 HG23 VAL A 160 0.197 15.814 -2.406 1.00 0.00 H new ATOM 98 N PHE A 161 0.925 14.321 -6.603 1.00 0.00 N ATOM 99 CA PHE A 161 1.146 14.030 -8.017 1.00 0.00 C ATOM 100 C PHE A 161 2.432 13.221 -8.199 1.00 0.00 C ATOM 101 O PHE A 161 3.257 13.530 -9.058 1.00 0.00 O ATOM 102 CB PHE A 161 1.224 15.336 -8.817 1.00 0.00 C ATOM 103 CG PHE A 161 -0.016 15.631 -9.612 1.00 0.00 C ATOM 104 CD1 PHE A 161 -0.606 14.648 -10.391 1.00 0.00 C ATOM 105 CD2 PHE A 161 -0.590 16.892 -9.581 1.00 0.00 C ATOM 106 CE1 PHE A 161 -1.747 14.918 -11.123 1.00 0.00 C ATOM 107 CE2 PHE A 161 -1.730 17.167 -10.312 1.00 0.00 C ATOM 108 CZ PHE A 161 -2.310 16.179 -11.084 1.00 0.00 C ATOM 0 H PHE A 161 1.137 15.282 -6.335 1.00 0.00 H new ATOM 0 HA PHE A 161 0.309 13.439 -8.388 1.00 0.00 H new ATOM 0 HB2 PHE A 161 1.410 16.162 -8.130 1.00 0.00 H new ATOM 0 HB3 PHE A 161 2.076 15.287 -9.495 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -0.170 13.661 -10.426 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -0.141 17.668 -8.979 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -2.198 14.143 -11.725 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -2.167 18.154 -10.280 1.00 0.00 H new ATOM 0 HZ PHE A 161 -3.201 16.392 -11.656 1.00 0.00 H new ATOM 118 N PHE A 162 2.604 12.194 -7.370 1.00 0.00 N ATOM 119 CA PHE A 162 3.792 11.355 -7.421 1.00 0.00 C ATOM 120 C PHE A 162 3.629 10.153 -6.503 1.00 0.00 C ATOM 121 O PHE A 162 3.763 9.008 -6.926 1.00 0.00 O ATOM 122 CB PHE A 162 5.002 12.168 -6.996 1.00 0.00 C ATOM 123 CG PHE A 162 6.282 11.747 -7.661 1.00 0.00 C ATOM 124 CD1 PHE A 162 6.503 12.015 -9.004 1.00 0.00 C ATOM 125 CD2 PHE A 162 7.265 11.086 -6.944 1.00 0.00 C ATOM 126 CE1 PHE A 162 7.680 11.630 -9.617 1.00 0.00 C ATOM 127 CE2 PHE A 162 8.444 10.699 -7.551 1.00 0.00 C ATOM 128 CZ PHE A 162 8.651 10.970 -8.890 1.00 0.00 C ATOM 0 H PHE A 162 1.931 11.924 -6.653 1.00 0.00 H new ATOM 0 HA PHE A 162 3.933 10.998 -8.441 1.00 0.00 H new ATOM 0 HB2 PHE A 162 4.817 13.219 -7.218 1.00 0.00 H new ATOM 0 HB3 PHE A 162 5.121 12.086 -5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 162 5.746 12.530 -9.577 1.00 0.00 H new ATOM 0 HD2 PHE A 162 7.108 10.870 -5.897 1.00 0.00 H new ATOM 0 HE1 PHE A 162 7.840 11.845 -10.663 1.00 0.00 H new ATOM 0 HE2 PHE A 162 9.203 10.185 -6.980 1.00 0.00 H new ATOM 0 HZ PHE A 162 9.571 10.666 -9.367 1.00 0.00 H new ATOM 138 N LEU A 163 3.298 10.430 -5.245 1.00 0.00 N ATOM 139 CA LEU A 163 3.064 9.383 -4.254 1.00 0.00 C ATOM 140 C LEU A 163 1.797 8.610 -4.603 1.00 0.00 C ATOM 141 O LEU A 163 1.385 7.696 -3.889 1.00 0.00 O ATOM 142 CB LEU A 163 2.889 10.016 -2.884 1.00 0.00 C ATOM 143 CG LEU A 163 2.872 9.038 -1.710 1.00 0.00 C ATOM 144 CD1 LEU A 163 4.238 8.979 -1.044 1.00 0.00 C ATOM 145 CD2 LEU A 163 1.801 9.430 -0.702 1.00 0.00 C ATOM 0 H LEU A 163 3.185 11.378 -4.885 1.00 0.00 H new ATOM 0 HA LEU A 163 3.916 8.704 -4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 163 3.696 10.732 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 163 1.956 10.580 -2.879 1.00 0.00 H new ATOM 0 HG LEU A 163 2.634 8.046 -2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 163 4.206 8.277 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 163 4.982 8.648 -1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 163 4.506 9.969 -0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 163 1.804 8.722 0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 163 2.006 10.432 -0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 163 0.824 9.418 -1.186 1.00 0.00 H new ATOM 157 N PHE A 164 1.175 9.028 -5.692 1.00 0.00 N ATOM 158 CA PHE A 164 -0.068 8.452 -6.172 1.00 0.00 C ATOM 159 C PHE A 164 0.124 7.053 -6.761 1.00 0.00 C ATOM 160 O PHE A 164 -0.839 6.295 -6.883 1.00 0.00 O ATOM 161 CB PHE A 164 -0.642 9.388 -7.234 1.00 0.00 C ATOM 162 CG PHE A 164 -2.109 9.671 -7.065 1.00 0.00 C ATOM 163 CD1 PHE A 164 -2.994 8.648 -6.762 1.00 0.00 C ATOM 164 CD2 PHE A 164 -2.601 10.957 -7.212 1.00 0.00 C ATOM 165 CE1 PHE A 164 -4.343 8.905 -6.608 1.00 0.00 C ATOM 166 CE2 PHE A 164 -3.949 11.219 -7.059 1.00 0.00 C ATOM 167 CZ PHE A 164 -4.821 10.192 -6.757 1.00 0.00 C ATOM 0 H PHE A 164 1.525 9.788 -6.275 1.00 0.00 H new ATOM 0 HA PHE A 164 -0.750 8.345 -5.328 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -0.095 10.330 -7.209 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -0.477 8.950 -8.218 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -2.625 7.640 -6.645 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -1.924 11.764 -7.449 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -5.023 8.100 -6.371 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -4.320 12.226 -7.176 1.00 0.00 H new ATOM 0 HZ PHE A 164 -5.875 10.395 -6.638 1.00 0.00 H new ATOM 177 N LEU A 165 1.356 6.701 -7.119 1.00 0.00 N ATOM 178 CA LEU A 165 1.617 5.373 -7.682 1.00 0.00 C ATOM 179 C LEU A 165 1.385 4.297 -6.631 1.00 0.00 C ATOM 180 O LEU A 165 0.905 3.206 -6.937 1.00 0.00 O ATOM 181 CB LEU A 165 3.047 5.233 -8.237 1.00 0.00 C ATOM 182 CG LEU A 165 3.975 6.435 -8.053 1.00 0.00 C ATOM 183 CD1 LEU A 165 4.534 6.461 -6.638 1.00 0.00 C ATOM 184 CD2 LEU A 165 5.105 6.389 -9.072 1.00 0.00 C ATOM 0 H LEU A 165 2.177 7.301 -7.033 1.00 0.00 H new ATOM 0 HA LEU A 165 0.922 5.247 -8.512 1.00 0.00 H new ATOM 0 HB2 LEU A 165 3.512 4.368 -7.764 1.00 0.00 H new ATOM 0 HB3 LEU A 165 2.979 5.016 -9.303 1.00 0.00 H new ATOM 0 HG LEU A 165 3.401 7.347 -8.213 1.00 0.00 H new ATOM 0 HD11 LEU A 165 5.192 7.322 -6.523 1.00 0.00 H new ATOM 0 HD12 LEU A 165 3.714 6.533 -5.924 1.00 0.00 H new ATOM 0 HD13 LEU A 165 5.097 5.546 -6.452 1.00 0.00 H new ATOM 0 HD21 LEU A 165 5.758 7.250 -8.930 1.00 0.00 H new ATOM 0 HD22 LEU A 165 5.679 5.472 -8.938 1.00 0.00 H new ATOM 0 HD23 LEU A 165 4.688 6.412 -10.079 1.00 0.00 H new ATOM 196 N LEU A 166 1.745 4.608 -5.392 1.00 0.00 N ATOM 197 CA LEU A 166 1.596 3.668 -4.296 1.00 0.00 C ATOM 198 C LEU A 166 1.658 4.396 -2.951 1.00 0.00 C ATOM 199 O LEU A 166 2.608 4.226 -2.186 1.00 0.00 O ATOM 200 CB LEU A 166 2.692 2.604 -4.385 1.00 0.00 C ATOM 201 CG LEU A 166 2.217 1.162 -4.194 1.00 0.00 C ATOM 202 CD1 LEU A 166 2.991 0.217 -5.102 1.00 0.00 C ATOM 203 CD2 LEU A 166 2.363 0.743 -2.739 1.00 0.00 C ATOM 0 H LEU A 166 2.143 5.508 -5.124 1.00 0.00 H new ATOM 0 HA LEU A 166 0.622 3.183 -4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 166 3.176 2.684 -5.358 1.00 0.00 H new ATOM 0 HB3 LEU A 166 3.450 2.823 -3.633 1.00 0.00 H new ATOM 0 HG LEU A 166 1.163 1.109 -4.465 1.00 0.00 H new ATOM 0 HD11 LEU A 166 2.638 -0.803 -4.951 1.00 0.00 H new ATOM 0 HD12 LEU A 166 2.837 0.504 -6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 166 4.053 0.272 -4.864 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.021 -0.285 -2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 166 3.410 0.813 -2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 166 1.763 1.400 -2.109 1.00 0.00 H new ATOM 215 N PRO A 167 0.643 5.228 -2.654 1.00 0.00 N ATOM 216 CA PRO A 167 0.572 5.995 -1.411 1.00 0.00 C ATOM 217 C PRO A 167 1.058 5.208 -0.197 1.00 0.00 C ATOM 218 O PRO A 167 1.879 5.697 0.580 1.00 0.00 O ATOM 219 CB PRO A 167 -0.919 6.342 -1.271 1.00 0.00 C ATOM 220 CG PRO A 167 -1.591 5.887 -2.534 1.00 0.00 C ATOM 221 CD PRO A 167 -0.514 5.498 -3.511 1.00 0.00 C ATOM 0 HA PRO A 167 1.220 6.870 -1.450 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.352 5.845 -0.402 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.054 7.414 -1.126 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.249 5.042 -2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -2.211 6.683 -2.945 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.797 4.620 -4.092 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.309 6.298 -4.222 1.00 0.00 H new ATOM 229 N PRO A 168 0.554 3.980 -0.009 1.00 0.00 N ATOM 230 CA PRO A 168 0.931 3.134 1.115 1.00 0.00 C ATOM 231 C PRO A 168 2.115 2.227 0.794 1.00 0.00 C ATOM 232 O PRO A 168 1.979 1.006 0.755 1.00 0.00 O ATOM 233 CB PRO A 168 -0.334 2.316 1.315 1.00 0.00 C ATOM 234 CG PRO A 168 -0.836 2.089 -0.072 1.00 0.00 C ATOM 235 CD PRO A 168 -0.442 3.310 -0.871 1.00 0.00 C ATOM 0 HA PRO A 168 1.255 3.701 1.988 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.125 1.375 1.824 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.064 2.851 1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.400 1.187 -0.500 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.918 1.954 -0.077 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.018 3.038 -1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.299 3.954 -1.069 1.00 0.00 H new ATOM 243 N ILE A 169 3.277 2.829 0.567 1.00 0.00 N ATOM 244 CA ILE A 169 4.477 2.070 0.252 1.00 0.00 C ATOM 245 C ILE A 169 5.076 1.454 1.512 1.00 0.00 C ATOM 246 O ILE A 169 5.587 0.341 1.487 1.00 0.00 O ATOM 247 CB ILE A 169 5.524 2.960 -0.458 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.380 2.123 -1.410 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.402 3.697 0.544 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.271 1.123 -0.705 1.00 0.00 C ATOM 0 H ILE A 169 3.411 3.840 0.596 1.00 0.00 H new ATOM 0 HA ILE A 169 4.193 1.265 -0.426 1.00 0.00 H new ATOM 0 HB ILE A 169 4.985 3.709 -1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.726 1.590 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 169 7.000 2.790 -2.009 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.126 4.313 0.010 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.780 4.333 1.174 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.930 2.974 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.848 0.566 -1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.951 1.650 -0.035 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.657 0.432 -0.128 1.00 0.00 H new ATOM 262 N ILE A 170 5.003 2.206 2.603 1.00 0.00 N ATOM 263 CA ILE A 170 5.528 1.776 3.900 1.00 0.00 C ATOM 264 C ILE A 170 4.582 0.803 4.598 1.00 0.00 C ATOM 265 O ILE A 170 5.002 -0.244 5.091 1.00 0.00 O ATOM 266 CB ILE A 170 5.771 2.976 4.838 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.334 4.171 4.061 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.710 2.579 5.965 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.565 3.841 3.249 1.00 0.00 C ATOM 0 H ILE A 170 4.578 3.133 2.617 1.00 0.00 H new ATOM 0 HA ILE A 170 6.474 1.276 3.693 1.00 0.00 H new ATOM 0 HB ILE A 170 4.816 3.276 5.269 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.562 4.556 3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.576 4.969 4.763 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.874 3.434 6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.268 1.763 6.537 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.663 2.254 5.547 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.907 4.735 2.727 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.353 3.484 3.912 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.324 3.066 2.522 1.00 0.00 H new ATOM 281 N LEU A 171 3.301 1.157 4.641 1.00 0.00 N ATOM 282 CA LEU A 171 2.301 0.312 5.282 1.00 0.00 C ATOM 283 C LEU A 171 2.213 -1.021 4.552 1.00 0.00 C ATOM 284 O LEU A 171 2.377 -2.084 5.148 1.00 0.00 O ATOM 285 CB LEU A 171 0.939 1.016 5.284 1.00 0.00 C ATOM 286 CG LEU A 171 -0.274 0.111 5.520 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.124 -0.659 6.823 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.554 0.934 5.527 1.00 0.00 C ATOM 0 H LEU A 171 2.933 2.020 4.241 1.00 0.00 H new ATOM 0 HA LEU A 171 2.594 0.128 6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.950 1.787 6.054 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.811 1.523 4.328 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.331 -0.610 4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.996 -1.296 6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.773 -1.277 6.779 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.041 0.043 7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.408 0.278 5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.505 1.677 6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.668 1.438 4.567 1.00 0.00 H new ATOM 300 N ASP A 172 1.975 -0.948 3.252 1.00 0.00 N ATOM 301 CA ASP A 172 1.892 -2.140 2.421 1.00 0.00 C ATOM 302 C ASP A 172 3.282 -2.728 2.174 1.00 0.00 C ATOM 303 O ASP A 172 3.413 -3.778 1.543 1.00 0.00 O ATOM 304 CB ASP A 172 1.206 -1.826 1.091 1.00 0.00 C ATOM 305 CG ASP A 172 -0.169 -1.212 1.279 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.637 -1.144 2.435 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.778 -0.801 0.270 1.00 0.00 O ATOM 0 H ASP A 172 1.835 -0.073 2.747 1.00 0.00 H new ATOM 0 HA ASP A 172 1.294 -2.880 2.953 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.830 -1.142 0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.115 -2.742 0.507 1.00 0.00 H new ATOM 312 N ALA A 173 4.320 -2.061 2.689 1.00 0.00 N ATOM 313 CA ALA A 173 5.682 -2.550 2.525 1.00 0.00 C ATOM 314 C ALA A 173 5.885 -3.765 3.414 1.00 0.00 C ATOM 315 O ALA A 173 6.034 -4.890 2.938 1.00 0.00 O ATOM 316 CB ALA A 173 6.696 -1.470 2.882 1.00 0.00 C ATOM 0 H ALA A 173 4.240 -1.191 3.216 1.00 0.00 H new ATOM 0 HA ALA A 173 5.834 -2.824 1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.705 -1.861 2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.554 -0.608 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.556 -1.168 3.920 1.00 0.00 H new ATOM 322 N GLY A 174 5.858 -3.517 4.715 1.00 0.00 N ATOM 323 CA GLY A 174 6.004 -4.576 5.690 1.00 0.00 C ATOM 324 C GLY A 174 4.931 -4.502 6.765 1.00 0.00 C ATOM 325 O GLY A 174 4.855 -5.368 7.636 1.00 0.00 O ATOM 0 H GLY A 174 5.736 -2.587 5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.951 -5.542 5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.989 -4.511 6.153 1.00 0.00 H new ATOM 329 N TYR A 175 4.101 -3.456 6.704 1.00 0.00 N ATOM 330 CA TYR A 175 3.025 -3.251 7.673 1.00 0.00 C ATOM 331 C TYR A 175 3.581 -2.872 9.046 1.00 0.00 C ATOM 332 O TYR A 175 3.114 -1.919 9.670 1.00 0.00 O ATOM 333 CB TYR A 175 2.151 -4.504 7.778 1.00 0.00 C ATOM 334 CG TYR A 175 0.682 -4.211 8.000 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.275 -3.148 8.800 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.298 -4.996 7.407 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.065 -2.879 9.002 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.641 -4.734 7.604 1.00 0.00 C ATOM 339 CZ TYR A 175 -2.019 -3.674 8.401 1.00 0.00 C ATOM 340 OH TYR A 175 -3.355 -3.409 8.597 1.00 0.00 O ATOM 0 H TYR A 175 4.157 -2.733 5.986 1.00 0.00 H new ATOM 0 HA TYR A 175 2.410 -2.424 7.319 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.261 -5.089 6.865 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.516 -5.122 8.598 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.019 -2.523 9.271 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.006 -5.826 6.781 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.364 -2.051 9.627 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.390 -5.356 7.136 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.894 -4.062 8.103 1.00 0.00 H new ATOM 350 N PHE A 176 4.584 -3.612 9.511 1.00 0.00 N ATOM 351 CA PHE A 176 5.201 -3.337 10.802 1.00 0.00 C ATOM 352 C PHE A 176 6.414 -2.420 10.637 1.00 0.00 C ATOM 353 O PHE A 176 7.049 -2.031 11.617 1.00 0.00 O ATOM 354 CB PHE A 176 5.622 -4.643 11.478 1.00 0.00 C ATOM 355 CG PHE A 176 5.366 -4.663 12.958 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.076 -4.773 13.452 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.418 -4.575 13.856 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.839 -4.794 14.813 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.187 -4.594 15.218 1.00 0.00 C ATOM 360 CZ PHE A 176 4.897 -4.704 15.698 1.00 0.00 C ATOM 0 H PHE A 176 4.985 -4.406 9.012 1.00 0.00 H new ATOM 0 HA PHE A 176 4.467 -2.833 11.430 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.087 -5.472 11.014 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.684 -4.809 11.299 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.246 -4.843 12.765 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.429 -4.491 13.487 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.829 -4.881 15.185 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.015 -4.523 15.907 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.715 -4.720 16.762 1.00 0.00 H new ATOM 370 N LEU A 177 6.726 -2.071 9.387 1.00 0.00 N ATOM 371 CA LEU A 177 7.851 -1.192 9.090 1.00 0.00 C ATOM 372 C LEU A 177 7.705 0.154 9.800 1.00 0.00 C ATOM 373 O LEU A 177 8.674 0.681 10.343 1.00 0.00 O ATOM 374 CB LEU A 177 7.965 -0.978 7.579 1.00 0.00 C ATOM 375 CG LEU A 177 8.732 -2.063 6.814 1.00 0.00 C ATOM 376 CD1 LEU A 177 10.163 -1.622 6.549 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.714 -3.387 7.570 1.00 0.00 C ATOM 0 H LEU A 177 6.212 -2.386 8.565 1.00 0.00 H new ATOM 0 HA LEU A 177 8.759 -1.671 9.456 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.960 -0.907 7.163 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.452 -0.019 7.401 1.00 0.00 H new ATOM 0 HG LEU A 177 8.232 -2.214 5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.690 -2.406 6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 177 10.158 -0.708 5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.668 -1.435 7.497 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.266 -4.137 7.003 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.180 -3.255 8.546 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.683 -3.717 7.701 1.00 0.00 H new ATOM 389 N PRO A 178 6.485 0.733 9.794 1.00 0.00 N ATOM 390 CA PRO A 178 6.211 2.026 10.438 1.00 0.00 C ATOM 391 C PRO A 178 6.703 2.087 11.882 1.00 0.00 C ATOM 392 O PRO A 178 7.553 1.301 12.297 1.00 0.00 O ATOM 393 CB PRO A 178 4.683 2.120 10.390 1.00 0.00 C ATOM 394 CG PRO A 178 4.300 1.317 9.202 1.00 0.00 C ATOM 395 CD PRO A 178 5.276 0.177 9.152 1.00 0.00 C ATOM 0 HA PRO A 178 6.726 2.845 9.936 1.00 0.00 H new ATOM 0 HB2 PRO A 178 4.232 1.724 11.300 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.351 3.154 10.294 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.276 0.953 9.289 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.349 1.915 8.292 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.902 -0.696 9.687 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.474 -0.138 8.127 1.00 0.00 H new ATOM 403 N LEU A 179 6.165 3.042 12.639 1.00 0.00 N ATOM 404 CA LEU A 179 6.542 3.242 14.041 1.00 0.00 C ATOM 405 C LEU A 179 7.852 4.023 14.150 1.00 0.00 C ATOM 406 O LEU A 179 8.309 4.343 15.248 1.00 0.00 O ATOM 407 CB LEU A 179 6.661 1.905 14.782 1.00 0.00 C ATOM 408 CG LEU A 179 5.517 0.920 14.536 1.00 0.00 C ATOM 409 CD1 LEU A 179 5.971 -0.505 14.814 1.00 0.00 C ATOM 410 CD2 LEU A 179 4.313 1.276 15.396 1.00 0.00 C ATOM 0 H LEU A 179 5.459 3.697 12.302 1.00 0.00 H new ATOM 0 HA LEU A 179 5.750 3.824 14.511 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.598 1.429 14.492 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.723 2.105 15.852 1.00 0.00 H new ATOM 0 HG LEU A 179 5.223 0.988 13.489 1.00 0.00 H new ATOM 0 HD11 LEU A 179 5.144 -1.192 14.634 1.00 0.00 H new ATOM 0 HD12 LEU A 179 6.802 -0.757 14.156 1.00 0.00 H new ATOM 0 HD13 LEU A 179 6.292 -0.588 15.852 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.509 0.565 15.208 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.593 1.237 16.449 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.973 2.282 15.148 1.00 0.00 H new ATOM 422 N ARG A 180 8.438 4.337 13.001 1.00 0.00 N ATOM 423 CA ARG A 180 9.678 5.093 12.932 1.00 0.00 C ATOM 424 C ARG A 180 9.721 5.836 11.610 1.00 0.00 C ATOM 425 O ARG A 180 10.778 6.004 11.001 1.00 0.00 O ATOM 426 CB ARG A 180 10.885 4.162 13.059 1.00 0.00 C ATOM 427 CG ARG A 180 11.215 3.794 14.496 1.00 0.00 C ATOM 428 CD ARG A 180 11.597 5.021 15.312 1.00 0.00 C ATOM 429 NE ARG A 180 10.685 5.237 16.432 1.00 0.00 N ATOM 430 CZ ARG A 180 10.563 6.395 17.077 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.293 7.444 16.717 1.00 0.00 N ATOM 432 NH2 ARG A 180 9.708 6.507 18.084 1.00 0.00 N ATOM 0 H ARG A 180 8.064 4.073 12.090 1.00 0.00 H new ATOM 0 HA ARG A 180 9.717 5.804 13.757 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.692 3.250 12.493 1.00 0.00 H new ATOM 0 HB3 ARG A 180 11.753 4.641 12.606 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.356 3.304 14.954 1.00 0.00 H new ATOM 0 HG3 ARG A 180 12.035 3.077 14.510 1.00 0.00 H new ATOM 0 HD2 ARG A 180 12.613 4.904 15.689 1.00 0.00 H new ATOM 0 HD3 ARG A 180 11.595 5.900 14.668 1.00 0.00 H new ATOM 0 HE ARG A 180 10.107 4.454 16.738 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.952 7.365 15.942 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.195 8.329 17.215 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.143 5.706 18.365 1.00 0.00 H new ATOM 0 HH22 ARG A 180 9.615 7.395 18.578 1.00 0.00 H new HETATM 446 N HSL A 181 8.488 6.278 11.171 1.00 0.00 N HETATM 447 CA HSL A 181 8.310 6.993 9.931 1.00 0.00 C HETATM 448 C HSL A 181 7.753 8.393 10.145 1.00 0.00 C HETATM 449 O HSL A 181 8.331 9.346 10.613 1.00 0.00 O HETATM 450 CB HSL A 181 7.297 6.340 9.005 1.00 0.00 C HETATM 451 CG HSL A 181 6.049 7.186 9.225 1.00 0.00 C HETATM 452 OD HSL A 181 6.479 8.426 9.725 1.00 0.00 O HETATM 0 HG3 HSL A 181 5.501 7.315 8.292 1.00 0.00 H new HETATM 0 HG2 HSL A 181 5.372 6.700 9.928 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.624 6.364 7.966 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.128 5.294 9.262 1.00 0.00 H new HETATM 0 HA HSL A 181 9.311 6.999 9.500 1.00 0.00 H new TER 459 HSL A 181