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 X(o=0,f=-0.19) USER MOD Single : A 158 SER OG : rot -92:sc= 0.179 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -6.352 -5.579 -4.285 1.00 0.00 N ATOM 2 CA PHE A 155 -5.781 -4.372 -3.631 1.00 0.00 C ATOM 3 C PHE A 155 -6.701 -3.168 -3.795 1.00 0.00 C ATOM 4 O PHE A 155 -7.104 -2.827 -4.907 1.00 0.00 O ATOM 5 CB PHE A 155 -4.412 -4.080 -4.250 1.00 0.00 C ATOM 6 CG PHE A 155 -4.409 -4.131 -5.752 1.00 0.00 C ATOM 7 CD1 PHE A 155 -4.375 -5.346 -6.416 1.00 0.00 C ATOM 8 CD2 PHE A 155 -4.440 -2.964 -6.497 1.00 0.00 C ATOM 9 CE1 PHE A 155 -4.372 -5.397 -7.796 1.00 0.00 C ATOM 10 CE2 PHE A 155 -4.438 -3.007 -7.879 1.00 0.00 C ATOM 11 CZ PHE A 155 -4.403 -4.226 -8.529 1.00 0.00 C ATOM 0 HA PHE A 155 -5.676 -4.562 -2.563 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -4.079 -3.093 -3.927 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -3.689 -4.801 -3.869 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -4.351 -6.264 -5.848 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -4.466 -2.009 -5.993 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -4.345 -6.351 -8.302 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -4.464 -2.090 -8.449 1.00 0.00 H new ATOM 0 HZ PHE A 155 -4.400 -4.263 -9.608 1.00 0.00 H new ATOM 23 N LEU A 156 -7.027 -2.526 -2.678 1.00 0.00 N ATOM 24 CA LEU A 156 -7.898 -1.356 -2.690 1.00 0.00 C ATOM 25 C LEU A 156 -9.253 -1.679 -3.310 1.00 0.00 C ATOM 26 O LEU A 156 -9.824 -0.871 -4.042 1.00 0.00 O ATOM 27 CB LEU A 156 -7.230 -0.202 -3.435 1.00 0.00 C ATOM 28 CG LEU A 156 -6.592 0.851 -2.530 1.00 0.00 C ATOM 29 CD1 LEU A 156 -5.947 1.951 -3.359 1.00 0.00 C ATOM 30 CD2 LEU A 156 -7.631 1.430 -1.578 1.00 0.00 C ATOM 0 H LEU A 156 -6.700 -2.797 -1.751 1.00 0.00 H new ATOM 0 HA LEU A 156 -8.068 -1.055 -1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -6.464 -0.608 -4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -7.973 0.283 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 156 -5.812 0.373 -1.938 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -5.498 2.691 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -5.175 1.521 -3.997 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -6.704 2.431 -3.979 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -7.162 2.179 -0.939 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -8.433 1.894 -2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -8.043 0.632 -0.960 1.00 0.00 H new ATOM 42 N GLN A 157 -9.771 -2.862 -2.998 1.00 0.00 N ATOM 43 CA GLN A 157 -11.068 -3.288 -3.508 1.00 0.00 C ATOM 44 C GLN A 157 -12.207 -2.537 -2.813 1.00 0.00 C ATOM 45 O GLN A 157 -13.379 -2.742 -3.133 1.00 0.00 O ATOM 46 CB GLN A 157 -11.242 -4.798 -3.322 1.00 0.00 C ATOM 47 CG GLN A 157 -11.228 -5.575 -4.628 1.00 0.00 C ATOM 48 CD GLN A 157 -10.887 -7.040 -4.434 1.00 0.00 C ATOM 49 OE1 GLN A 157 -11.215 -7.634 -3.406 1.00 0.00 O ATOM 50 NE2 GLN A 157 -10.225 -7.629 -5.422 1.00 0.00 N ATOM 0 H GLN A 157 -9.312 -3.543 -2.394 1.00 0.00 H new ATOM 0 HA GLN A 157 -11.105 -3.054 -4.572 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -10.446 -5.171 -2.678 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -12.184 -4.986 -2.806 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -12.205 -5.494 -5.105 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -10.504 -5.124 -5.306 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -9.974 -7.098 -6.256 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -9.967 -8.613 -5.348 1.00 0.00 H new ATOM 59 N SER A 158 -11.861 -1.673 -1.858 1.00 0.00 N ATOM 60 CA SER A 158 -12.858 -0.906 -1.121 1.00 0.00 C ATOM 61 C SER A 158 -13.456 0.187 -1.983 1.00 0.00 C ATOM 62 O SER A 158 -14.674 0.326 -2.090 1.00 0.00 O ATOM 63 CB SER A 158 -12.235 -0.298 0.137 1.00 0.00 C ATOM 64 OG SER A 158 -13.180 0.488 0.843 1.00 0.00 O ATOM 0 H SER A 158 -10.897 -1.489 -1.579 1.00 0.00 H new ATOM 0 HA SER A 158 -13.658 -1.587 -0.831 1.00 0.00 H new ATOM 0 HB2 SER A 158 -11.863 -1.093 0.783 1.00 0.00 H new ATOM 0 HB3 SER A 158 -11.378 0.317 -0.138 1.00 0.00 H new ATOM 0 HG SER A 158 -13.121 1.419 0.543 1.00 0.00 H new ATOM 70 N ASP A 159 -12.583 0.958 -2.579 1.00 0.00 N ATOM 71 CA ASP A 159 -12.973 2.056 -3.430 1.00 0.00 C ATOM 72 C ASP A 159 -11.790 2.501 -4.265 1.00 0.00 C ATOM 73 O ASP A 159 -11.933 2.842 -5.436 1.00 0.00 O ATOM 74 CB ASP A 159 -13.470 3.208 -2.571 1.00 0.00 C ATOM 75 CG ASP A 159 -12.476 3.593 -1.495 1.00 0.00 C ATOM 76 OD1 ASP A 159 -11.388 4.098 -1.845 1.00 0.00 O ATOM 77 OD2 ASP A 159 -12.785 3.392 -0.302 1.00 0.00 O ATOM 0 H ASP A 159 -11.574 0.842 -2.488 1.00 0.00 H new ATOM 0 HA ASP A 159 -13.773 1.735 -4.097 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -13.668 4.072 -3.205 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -14.416 2.930 -2.106 1.00 0.00 H new ATOM 82 N VAL A 160 -10.619 2.481 -3.631 1.00 0.00 N ATOM 83 CA VAL A 160 -9.356 2.870 -4.269 1.00 0.00 C ATOM 84 C VAL A 160 -9.159 4.390 -4.291 1.00 0.00 C ATOM 85 O VAL A 160 -8.042 4.871 -4.100 1.00 0.00 O ATOM 86 CB VAL A 160 -9.207 2.280 -5.700 1.00 0.00 C ATOM 87 CG1 VAL A 160 -9.761 3.210 -6.778 1.00 0.00 C ATOM 88 CG2 VAL A 160 -7.747 1.961 -5.990 1.00 0.00 C ATOM 0 H VAL A 160 -10.516 2.194 -2.658 1.00 0.00 H new ATOM 0 HA VAL A 160 -8.568 2.440 -3.650 1.00 0.00 H new ATOM 0 HB VAL A 160 -9.796 1.363 -5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -9.632 2.750 -7.757 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -10.821 3.386 -6.597 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -9.226 4.159 -6.750 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -7.657 1.549 -6.995 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -7.154 2.873 -5.918 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -7.383 1.233 -5.265 1.00 0.00 H new ATOM 98 N PHE A 161 -10.235 5.148 -4.518 1.00 0.00 N ATOM 99 CA PHE A 161 -10.135 6.605 -4.552 1.00 0.00 C ATOM 100 C PHE A 161 -9.852 7.158 -3.159 1.00 0.00 C ATOM 101 O PHE A 161 -9.241 8.215 -3.007 1.00 0.00 O ATOM 102 CB PHE A 161 -11.407 7.237 -5.130 1.00 0.00 C ATOM 103 CG PHE A 161 -12.675 6.846 -4.423 1.00 0.00 C ATOM 104 CD1 PHE A 161 -12.896 7.214 -3.104 1.00 0.00 C ATOM 105 CD2 PHE A 161 -13.653 6.122 -5.085 1.00 0.00 C ATOM 106 CE1 PHE A 161 -14.068 6.863 -2.460 1.00 0.00 C ATOM 107 CE2 PHE A 161 -14.827 5.770 -4.447 1.00 0.00 C ATOM 108 CZ PHE A 161 -15.035 6.140 -3.132 1.00 0.00 C ATOM 0 H PHE A 161 -11.173 4.781 -4.679 1.00 0.00 H new ATOM 0 HA PHE A 161 -9.303 6.865 -5.206 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -11.306 8.322 -5.095 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -11.491 6.958 -6.180 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -12.145 7.781 -2.574 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -13.496 5.829 -6.113 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -14.228 7.154 -1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -15.581 5.206 -4.976 1.00 0.00 H new ATOM 0 HZ PHE A 161 -15.951 5.865 -2.631 1.00 0.00 H new ATOM 118 N PHE A 162 -10.291 6.423 -2.145 1.00 0.00 N ATOM 119 CA PHE A 162 -10.083 6.812 -0.757 1.00 0.00 C ATOM 120 C PHE A 162 -8.606 6.722 -0.397 1.00 0.00 C ATOM 121 O PHE A 162 -7.979 7.716 -0.027 1.00 0.00 O ATOM 122 CB PHE A 162 -10.887 5.893 0.146 1.00 0.00 C ATOM 123 CG PHE A 162 -11.235 6.482 1.488 1.00 0.00 C ATOM 124 CD1 PHE A 162 -10.476 7.505 2.041 1.00 0.00 C ATOM 125 CD2 PHE A 162 -12.327 6.007 2.198 1.00 0.00 C ATOM 126 CE1 PHE A 162 -10.801 8.039 3.274 1.00 0.00 C ATOM 127 CE2 PHE A 162 -12.655 6.538 3.432 1.00 0.00 C ATOM 128 CZ PHE A 162 -11.891 7.555 3.969 1.00 0.00 C ATOM 0 H PHE A 162 -10.798 5.546 -2.261 1.00 0.00 H new ATOM 0 HA PHE A 162 -10.412 7.842 -0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -11.809 5.618 -0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -10.323 4.974 0.302 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -9.622 7.888 1.502 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -12.929 5.212 1.782 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -10.203 8.834 3.693 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -13.508 6.158 3.975 1.00 0.00 H new ATOM 0 HZ PHE A 162 -12.146 7.972 4.932 1.00 0.00 H new ATOM 138 N LEU A 163 -8.053 5.520 -0.537 1.00 0.00 N ATOM 139 CA LEU A 163 -6.639 5.282 -0.260 1.00 0.00 C ATOM 140 C LEU A 163 -5.775 6.015 -1.278 1.00 0.00 C ATOM 141 O LEU A 163 -4.546 5.994 -1.209 1.00 0.00 O ATOM 142 CB LEU A 163 -6.346 3.789 -0.332 1.00 0.00 C ATOM 143 CG LEU A 163 -5.057 3.345 0.363 1.00 0.00 C ATOM 144 CD1 LEU A 163 -5.156 3.564 1.865 1.00 0.00 C ATOM 145 CD2 LEU A 163 -4.759 1.886 0.053 1.00 0.00 C ATOM 0 H LEU A 163 -8.565 4.692 -0.842 1.00 0.00 H new ATOM 0 HA LEU A 163 -6.409 5.653 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -7.183 3.249 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -6.295 3.495 -1.380 1.00 0.00 H new ATOM 0 HG LEU A 163 -4.235 3.952 -0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -4.230 3.242 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -5.320 4.622 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -5.989 2.985 2.263 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -3.839 1.588 0.556 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -5.582 1.264 0.404 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -4.642 1.759 -1.023 1.00 0.00 H new ATOM 157 N PHE A 164 -6.442 6.648 -2.229 1.00 0.00 N ATOM 158 CA PHE A 164 -5.791 7.386 -3.292 1.00 0.00 C ATOM 159 C PHE A 164 -5.201 8.697 -2.774 1.00 0.00 C ATOM 160 O PHE A 164 -4.298 9.264 -3.387 1.00 0.00 O ATOM 161 CB PHE A 164 -6.823 7.669 -4.380 1.00 0.00 C ATOM 162 CG PHE A 164 -6.321 7.408 -5.773 1.00 0.00 C ATOM 163 CD1 PHE A 164 -5.855 6.154 -6.133 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.316 8.419 -6.721 1.00 0.00 C ATOM 165 CE1 PHE A 164 -5.393 5.912 -7.413 1.00 0.00 C ATOM 166 CE2 PHE A 164 -5.854 8.184 -8.003 1.00 0.00 C ATOM 167 CZ PHE A 164 -5.392 6.928 -8.349 1.00 0.00 C ATOM 0 H PHE A 164 -7.460 6.662 -2.283 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.969 6.793 -3.692 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -7.705 7.054 -4.200 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -7.139 8.710 -4.306 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -5.853 5.356 -5.405 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -6.677 9.402 -6.455 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -5.033 4.930 -7.681 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -5.854 8.980 -8.733 1.00 0.00 H new ATOM 0 HZ PHE A 164 -5.031 6.741 -9.350 1.00 0.00 H new ATOM 177 N LEU A 165 -5.701 9.161 -1.633 1.00 0.00 N ATOM 178 CA LEU A 165 -5.203 10.392 -1.029 1.00 0.00 C ATOM 179 C LEU A 165 -3.744 10.227 -0.638 1.00 0.00 C ATOM 180 O LEU A 165 -2.955 11.170 -0.697 1.00 0.00 O ATOM 181 CB LEU A 165 -6.012 10.739 0.219 1.00 0.00 C ATOM 182 CG LEU A 165 -6.376 12.217 0.368 1.00 0.00 C ATOM 183 CD1 LEU A 165 -5.134 13.044 0.661 1.00 0.00 C ATOM 184 CD2 LEU A 165 -7.074 12.723 -0.885 1.00 0.00 C ATOM 0 H LEU A 165 -6.448 8.705 -1.109 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.302 11.195 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.932 10.154 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.445 10.430 1.097 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.063 12.321 1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.411 14.093 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -4.676 12.697 1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -4.423 12.935 -0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -7.326 13.776 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -6.411 12.607 -1.743 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -7.986 12.149 -1.050 1.00 0.00 H new ATOM 196 N LEU A 166 -3.410 9.017 -0.215 1.00 0.00 N ATOM 197 CA LEU A 166 -2.062 8.699 0.219 1.00 0.00 C ATOM 198 C LEU A 166 -1.844 7.185 0.175 1.00 0.00 C ATOM 199 O LEU A 166 -2.271 6.463 1.076 1.00 0.00 O ATOM 200 CB LEU A 166 -1.856 9.254 1.635 1.00 0.00 C ATOM 201 CG LEU A 166 -0.920 8.452 2.545 1.00 0.00 C ATOM 202 CD1 LEU A 166 0.408 8.191 1.849 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.698 9.188 3.858 1.00 0.00 C ATOM 0 H LEU A 166 -4.062 8.234 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 166 -1.331 9.157 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.467 10.269 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.829 9.324 2.121 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.388 7.492 2.761 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.060 7.620 2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 166 0.234 7.625 0.934 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.883 9.141 1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.031 8.605 4.493 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -0.250 10.162 3.658 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.653 9.325 4.364 1.00 0.00 H new ATOM 215 N PRO A 167 -1.190 6.680 -0.888 1.00 0.00 N ATOM 216 CA PRO A 167 -0.939 5.243 -1.047 1.00 0.00 C ATOM 217 C PRO A 167 0.000 4.685 0.019 1.00 0.00 C ATOM 218 O PRO A 167 1.179 5.032 0.063 1.00 0.00 O ATOM 219 CB PRO A 167 -0.294 5.135 -2.431 1.00 0.00 C ATOM 220 CG PRO A 167 0.261 6.490 -2.705 1.00 0.00 C ATOM 221 CD PRO A 167 -0.661 7.460 -2.021 1.00 0.00 C ATOM 0 HA PRO A 167 -1.858 4.666 -0.944 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.490 4.378 -2.443 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.026 4.848 -3.186 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.277 6.581 -2.321 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.306 6.684 -3.777 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.130 8.351 -1.684 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.457 7.796 -2.685 1.00 0.00 H new ATOM 229 N PRO A 168 -0.515 3.800 0.892 1.00 0.00 N ATOM 230 CA PRO A 168 0.277 3.183 1.958 1.00 0.00 C ATOM 231 C PRO A 168 1.111 2.009 1.455 1.00 0.00 C ATOM 232 O PRO A 168 1.047 0.910 2.005 1.00 0.00 O ATOM 233 CB PRO A 168 -0.797 2.694 2.925 1.00 0.00 C ATOM 234 CG PRO A 168 -1.940 2.337 2.040 1.00 0.00 C ATOM 235 CD PRO A 168 -1.914 3.328 0.908 1.00 0.00 C ATOM 0 HA PRO A 168 0.998 3.874 2.396 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.454 1.835 3.501 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.073 3.468 3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.842 1.317 1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.884 2.389 2.582 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -2.191 2.863 -0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.612 4.148 1.077 1.00 0.00 H new ATOM 243 N ILE A 169 1.888 2.243 0.404 1.00 0.00 N ATOM 244 CA ILE A 169 2.726 1.200 -0.176 1.00 0.00 C ATOM 245 C ILE A 169 3.941 0.916 0.701 1.00 0.00 C ATOM 246 O ILE A 169 4.363 -0.229 0.843 1.00 0.00 O ATOM 247 CB ILE A 169 3.192 1.590 -1.597 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.387 0.339 -2.455 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.473 2.416 -1.552 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.369 -0.651 -1.866 1.00 0.00 C ATOM 0 H ILE A 169 1.955 3.147 -0.064 1.00 0.00 H new ATOM 0 HA ILE A 169 2.120 0.296 -0.238 1.00 0.00 H new ATOM 0 HB ILE A 169 2.415 2.206 -2.049 1.00 0.00 H new ATOM 0 HG12 ILE A 169 2.424 -0.153 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.734 0.637 -3.444 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.775 2.675 -2.567 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.298 3.328 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.263 1.836 -1.075 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.458 -1.513 -2.527 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.344 -0.176 -1.757 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.014 -0.978 -0.889 1.00 0.00 H new ATOM 262 N ILE A 170 4.497 1.975 1.271 1.00 0.00 N ATOM 263 CA ILE A 170 5.673 1.869 2.130 1.00 0.00 C ATOM 264 C ILE A 170 5.326 1.254 3.482 1.00 0.00 C ATOM 265 O ILE A 170 5.994 0.327 3.938 1.00 0.00 O ATOM 266 CB ILE A 170 6.327 3.245 2.360 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.509 3.976 1.027 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.663 3.084 3.070 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.519 5.100 0.815 1.00 0.00 C ATOM 0 H ILE A 170 4.150 2.927 1.154 1.00 0.00 H new ATOM 0 HA ILE A 170 6.377 1.218 1.612 1.00 0.00 H new ATOM 0 HB ILE A 170 5.671 3.842 2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.520 4.379 0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.412 3.259 0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.113 4.065 3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.507 2.600 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.328 2.472 2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.707 5.573 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.505 4.700 0.832 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.631 5.838 1.609 1.00 0.00 H new ATOM 281 N LEU A 171 4.278 1.763 4.120 1.00 0.00 N ATOM 282 CA LEU A 171 3.863 1.233 5.413 1.00 0.00 C ATOM 283 C LEU A 171 3.370 -0.199 5.244 1.00 0.00 C ATOM 284 O LEU A 171 3.806 -1.106 5.954 1.00 0.00 O ATOM 285 CB LEU A 171 2.773 2.103 6.054 1.00 0.00 C ATOM 286 CG LEU A 171 1.803 2.779 5.083 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.405 2.838 5.685 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.290 4.179 4.730 1.00 0.00 C ATOM 0 H LEU A 171 3.707 2.532 3.769 1.00 0.00 H new ATOM 0 HA LEU A 171 4.725 1.244 6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.197 1.483 6.741 1.00 0.00 H new ATOM 0 HB3 LEU A 171 3.256 2.876 6.652 1.00 0.00 H new ATOM 0 HG LEU A 171 1.762 2.188 4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.274 3.322 4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.054 1.827 5.890 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.432 3.408 6.614 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.588 4.645 4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.359 4.780 5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.272 4.115 4.262 1.00 0.00 H new ATOM 300 N ASP A 172 2.480 -0.396 4.278 1.00 0.00 N ATOM 301 CA ASP A 172 1.947 -1.719 3.985 1.00 0.00 C ATOM 302 C ASP A 172 2.969 -2.567 3.224 1.00 0.00 C ATOM 303 O ASP A 172 2.688 -3.710 2.867 1.00 0.00 O ATOM 304 CB ASP A 172 0.653 -1.611 3.176 1.00 0.00 C ATOM 305 CG ASP A 172 -0.336 -0.640 3.791 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.123 -0.230 4.951 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.325 -0.292 3.113 1.00 0.00 O ATOM 0 H ASP A 172 2.112 0.347 3.684 1.00 0.00 H new ATOM 0 HA ASP A 172 1.731 -2.208 4.935 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.888 -1.291 2.161 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.192 -2.596 3.101 1.00 0.00 H new ATOM 312 N ALA A 173 4.159 -2.009 2.982 1.00 0.00 N ATOM 313 CA ALA A 173 5.202 -2.735 2.270 1.00 0.00 C ATOM 314 C ALA A 173 5.773 -3.823 3.168 1.00 0.00 C ATOM 315 O ALA A 173 6.002 -4.953 2.735 1.00 0.00 O ATOM 316 CB ALA A 173 6.309 -1.790 1.819 1.00 0.00 C ATOM 0 H ALA A 173 4.418 -1.065 3.268 1.00 0.00 H new ATOM 0 HA ALA A 173 4.765 -3.193 1.383 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.076 -2.355 1.290 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.893 -1.033 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.751 -1.305 2.690 1.00 0.00 H new ATOM 322 N GLY A 174 5.978 -3.467 4.429 1.00 0.00 N ATOM 323 CA GLY A 174 6.495 -4.408 5.401 1.00 0.00 C ATOM 324 C GLY A 174 5.528 -4.619 6.552 1.00 0.00 C ATOM 325 O GLY A 174 5.786 -5.426 7.442 1.00 0.00 O ATOM 0 H GLY A 174 5.793 -2.534 4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.693 -5.362 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.447 -4.044 5.788 1.00 0.00 H new ATOM 329 N TYR A 175 4.401 -3.895 6.515 1.00 0.00 N ATOM 330 CA TYR A 175 3.349 -3.972 7.529 1.00 0.00 C ATOM 331 C TYR A 175 3.834 -3.638 8.946 1.00 0.00 C ATOM 332 O TYR A 175 3.102 -3.013 9.714 1.00 0.00 O ATOM 333 CB TYR A 175 2.643 -5.334 7.506 1.00 0.00 C ATOM 334 CG TYR A 175 3.389 -6.438 6.786 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.480 -6.451 5.399 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.998 -7.467 7.492 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.157 -7.458 4.737 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.679 -8.477 6.838 1.00 0.00 C ATOM 339 CZ TYR A 175 4.755 -8.468 5.461 1.00 0.00 C ATOM 340 OH TYR A 175 5.430 -9.472 4.806 1.00 0.00 O ATOM 0 H TYR A 175 4.195 -3.231 5.768 1.00 0.00 H new ATOM 0 HA TYR A 175 2.629 -3.199 7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.464 -5.649 8.534 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.667 -5.211 7.036 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.014 -5.661 4.829 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.939 -7.479 8.570 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.217 -7.454 3.659 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.149 -9.269 7.402 1.00 0.00 H new ATOM 0 HH TYR A 175 5.793 -10.104 5.461 1.00 0.00 H new ATOM 350 N PHE A 176 5.047 -4.045 9.302 1.00 0.00 N ATOM 351 CA PHE A 176 5.578 -3.768 10.632 1.00 0.00 C ATOM 352 C PHE A 176 6.423 -2.499 10.634 1.00 0.00 C ATOM 353 O PHE A 176 7.277 -2.312 11.502 1.00 0.00 O ATOM 354 CB PHE A 176 6.408 -4.953 11.126 1.00 0.00 C ATOM 355 CG PHE A 176 7.535 -5.327 10.204 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.707 -4.589 10.182 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.419 -6.419 9.358 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.743 -4.932 9.333 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.450 -6.768 8.508 1.00 0.00 C ATOM 360 CZ PHE A 176 9.614 -6.024 8.495 1.00 0.00 C ATOM 0 H PHE A 176 5.678 -4.565 8.693 1.00 0.00 H new ATOM 0 HA PHE A 176 4.736 -3.616 11.307 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.817 -4.715 12.108 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.754 -5.815 11.254 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.813 -3.736 10.836 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.511 -7.004 9.364 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.651 -4.348 9.324 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.346 -7.621 7.854 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.422 -6.295 7.831 1.00 0.00 H new ATOM 370 N LEU A 177 6.179 -1.623 9.663 1.00 0.00 N ATOM 371 CA LEU A 177 6.916 -0.370 9.562 1.00 0.00 C ATOM 372 C LEU A 177 6.275 0.710 10.434 1.00 0.00 C ATOM 373 O LEU A 177 6.954 1.353 11.235 1.00 0.00 O ATOM 374 CB LEU A 177 6.980 0.096 8.104 1.00 0.00 C ATOM 375 CG LEU A 177 8.264 -0.276 7.360 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.253 0.304 5.956 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.484 0.206 8.129 1.00 0.00 C ATOM 0 H LEU A 177 5.477 -1.759 8.936 1.00 0.00 H new ATOM 0 HA LEU A 177 7.931 -0.543 9.921 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.131 -0.327 7.566 1.00 0.00 H new ATOM 0 HB3 LEU A 177 6.865 1.180 8.080 1.00 0.00 H new ATOM 0 HG LEU A 177 8.315 -1.362 7.282 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.174 0.029 5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.399 -0.091 5.406 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.179 1.390 6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.388 -0.067 7.585 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.440 1.290 8.239 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.499 -0.258 9.115 1.00 0.00 H new ATOM 389 N PRO A 178 4.953 0.922 10.296 1.00 0.00 N ATOM 390 CA PRO A 178 4.229 1.929 11.080 1.00 0.00 C ATOM 391 C PRO A 178 4.346 1.687 12.582 1.00 0.00 C ATOM 392 O PRO A 178 4.911 2.503 13.310 1.00 0.00 O ATOM 393 CB PRO A 178 2.772 1.769 10.628 1.00 0.00 C ATOM 394 CG PRO A 178 2.853 1.095 9.304 1.00 0.00 C ATOM 395 CD PRO A 178 4.060 0.204 9.369 1.00 0.00 C ATOM 0 HA PRO A 178 4.629 2.930 10.916 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.201 1.173 11.340 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.274 2.736 10.549 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.951 0.517 9.104 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.949 1.824 8.500 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.808 -0.790 9.739 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.518 0.072 8.389 1.00 0.00 H new ATOM 403 N LEU A 179 3.807 0.562 13.040 1.00 0.00 N ATOM 404 CA LEU A 179 3.848 0.214 14.455 1.00 0.00 C ATOM 405 C LEU A 179 3.107 1.255 15.289 1.00 0.00 C ATOM 406 O LEU A 179 3.665 1.836 16.220 1.00 0.00 O ATOM 407 CB LEU A 179 5.297 0.093 14.931 1.00 0.00 C ATOM 408 CG LEU A 179 5.917 -1.296 14.774 1.00 0.00 C ATOM 409 CD1 LEU A 179 7.330 -1.318 15.337 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.053 -2.345 15.457 1.00 0.00 C ATOM 0 H LEU A 179 3.336 -0.125 12.451 1.00 0.00 H new ATOM 0 HA LEU A 179 3.353 -0.748 14.584 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.905 0.810 14.380 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.343 0.378 15.982 1.00 0.00 H new ATOM 0 HG LEU A 179 5.968 -1.531 13.711 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.754 -2.315 15.216 1.00 0.00 H new ATOM 0 HD12 LEU A 179 7.946 -0.594 14.803 1.00 0.00 H new ATOM 0 HD13 LEU A 179 7.304 -1.061 16.396 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.509 -3.327 15.335 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.970 -2.113 16.519 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.060 -2.348 15.007 1.00 0.00 H new ATOM 422 N ARG A 180 1.844 1.485 14.944 1.00 0.00 N ATOM 423 CA ARG A 180 1.021 2.456 15.656 1.00 0.00 C ATOM 424 C ARG A 180 1.621 3.856 15.552 1.00 0.00 C ATOM 425 O ARG A 180 1.766 4.557 16.554 1.00 0.00 O ATOM 426 CB ARG A 180 0.879 2.055 17.126 1.00 0.00 C ATOM 427 CG ARG A 180 0.324 0.652 17.321 1.00 0.00 C ATOM 428 CD ARG A 180 1.438 -0.378 17.431 1.00 0.00 C ATOM 429 NE ARG A 180 1.193 -1.334 18.508 1.00 0.00 N ATOM 430 CZ ARG A 180 0.188 -2.206 18.511 1.00 0.00 C ATOM 431 NH1 ARG A 180 -0.667 -2.247 17.496 1.00 0.00 N ATOM 432 NH2 ARG A 180 0.037 -3.040 19.530 1.00 0.00 N ATOM 0 H ARG A 180 1.368 1.012 14.176 1.00 0.00 H new ATOM 0 HA ARG A 180 0.034 2.468 15.194 1.00 0.00 H new ATOM 0 HB2 ARG A 180 1.854 2.122 17.608 1.00 0.00 H new ATOM 0 HB3 ARG A 180 0.226 2.769 17.628 1.00 0.00 H new ATOM 0 HG2 ARG A 180 -0.289 0.624 18.222 1.00 0.00 H new ATOM 0 HG3 ARG A 180 -0.327 0.398 16.485 1.00 0.00 H new ATOM 0 HD2 ARG A 180 1.532 -0.913 16.486 1.00 0.00 H new ATOM 0 HD3 ARG A 180 2.386 0.130 17.606 1.00 0.00 H new ATOM 0 HE ARG A 180 1.830 -1.333 19.305 1.00 0.00 H new ATOM 0 HH11 ARG A 180 -0.555 -1.608 16.709 1.00 0.00 H new ATOM 0 HH12 ARG A 180 -1.436 -2.917 17.503 1.00 0.00 H new ATOM 0 HH21 ARG A 180 0.691 -3.013 20.312 1.00 0.00 H new ATOM 0 HH22 ARG A 180 -0.733 -3.708 19.532 1.00 0.00 H new HETATM 446 N HSL A 181 1.974 4.254 14.276 1.00 0.00 N HETATM 447 CA HSL A 181 2.556 5.552 14.006 1.00 0.00 C HETATM 448 C HSL A 181 1.686 6.393 13.082 1.00 0.00 C HETATM 449 O HSL A 181 0.480 6.479 13.088 1.00 0.00 O HETATM 450 CB HSL A 181 3.882 5.496 13.267 1.00 0.00 C HETATM 451 CG HSL A 181 3.837 6.771 12.437 1.00 0.00 C HETATM 452 OD HSL A 181 2.478 7.054 12.221 1.00 0.00 O HETATM 0 HG3 HSL A 181 4.327 7.593 12.960 1.00 0.00 H new HETATM 0 HG2 HSL A 181 4.361 6.638 11.491 1.00 0.00 H new HETATM 0 HB3 HSL A 181 4.730 5.485 13.952 1.00 0.00 H new HETATM 0 HB2 HSL A 181 3.964 4.606 12.643 1.00 0.00 H new HETATM 0 HA HSL A 181 2.667 5.972 15.006 1.00 0.00 H new TER 459 HSL A 181