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) USER MOD Single : A 158 SER OG : rot 180:sc= 0.056 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -10.716 5.791 -7.867 1.00 0.00 N ATOM 2 CA PHE A 155 -11.120 5.210 -6.561 1.00 0.00 C ATOM 3 C PHE A 155 -11.593 6.293 -5.598 1.00 0.00 C ATOM 4 O PHE A 155 -11.120 7.428 -5.648 1.00 0.00 O ATOM 5 CB PHE A 155 -9.923 4.465 -5.968 1.00 0.00 C ATOM 6 CG PHE A 155 -9.261 3.527 -6.936 1.00 0.00 C ATOM 7 CD1 PHE A 155 -9.893 2.358 -7.330 1.00 0.00 C ATOM 8 CD2 PHE A 155 -8.007 3.813 -7.451 1.00 0.00 C ATOM 9 CE1 PHE A 155 -9.286 1.492 -8.221 1.00 0.00 C ATOM 10 CE2 PHE A 155 -7.395 2.951 -8.341 1.00 0.00 C ATOM 11 CZ PHE A 155 -8.035 1.789 -8.727 1.00 0.00 C ATOM 0 HA PHE A 155 -11.952 4.523 -6.718 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -9.189 5.192 -5.619 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -10.252 3.901 -5.095 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -10.870 2.121 -6.937 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -7.502 4.720 -7.153 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -9.789 0.585 -8.521 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -6.417 3.186 -8.735 1.00 0.00 H new ATOM 0 HZ PHE A 155 -7.559 1.114 -9.423 1.00 0.00 H new ATOM 23 N LEU A 156 -12.523 5.930 -4.720 1.00 0.00 N ATOM 24 CA LEU A 156 -13.066 6.863 -3.742 1.00 0.00 C ATOM 25 C LEU A 156 -13.737 6.108 -2.597 1.00 0.00 C ATOM 26 O LEU A 156 -14.964 6.037 -2.521 1.00 0.00 O ATOM 27 CB LEU A 156 -14.081 7.807 -4.397 1.00 0.00 C ATOM 28 CG LEU A 156 -13.526 8.727 -5.487 1.00 0.00 C ATOM 29 CD1 LEU A 156 -14.648 9.534 -6.121 1.00 0.00 C ATOM 30 CD2 LEU A 156 -12.461 9.653 -4.919 1.00 0.00 C ATOM 0 H LEU A 156 -12.917 4.991 -4.667 1.00 0.00 H new ATOM 0 HA LEU A 156 -12.239 7.452 -3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -14.882 7.207 -4.828 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -14.529 8.425 -3.619 1.00 0.00 H new ATOM 0 HG LEU A 156 -13.065 8.108 -6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -14.237 10.183 -6.894 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -15.377 8.857 -6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -15.135 10.141 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -12.080 10.298 -5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -12.895 10.266 -4.129 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -11.643 9.059 -4.510 1.00 0.00 H new ATOM 42 N GLN A 157 -12.924 5.547 -1.708 1.00 0.00 N ATOM 43 CA GLN A 157 -13.441 4.798 -0.567 1.00 0.00 C ATOM 44 C GLN A 157 -12.332 4.456 0.421 1.00 0.00 C ATOM 45 O GLN A 157 -12.539 4.484 1.634 1.00 0.00 O ATOM 46 CB GLN A 157 -14.133 3.519 -1.039 1.00 0.00 C ATOM 47 CG GLN A 157 -14.877 2.787 0.066 1.00 0.00 C ATOM 48 CD GLN A 157 -16.315 3.245 0.203 1.00 0.00 C ATOM 49 OE1 GLN A 157 -16.641 4.058 1.068 1.00 0.00 O ATOM 50 NE2 GLN A 157 -17.185 2.724 -0.654 1.00 0.00 N ATOM 0 H GLN A 157 -11.906 5.596 -1.755 1.00 0.00 H new ATOM 0 HA GLN A 157 -14.167 5.430 -0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -14.835 3.768 -1.835 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -13.388 2.850 -1.469 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -14.858 1.716 -0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -14.359 2.942 1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -16.871 2.053 -1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -18.168 2.995 -0.611 1.00 0.00 H new ATOM 59 N SER A 158 -11.153 4.135 -0.101 1.00 0.00 N ATOM 60 CA SER A 158 -10.013 3.793 0.739 1.00 0.00 C ATOM 61 C SER A 158 -9.441 5.044 1.393 1.00 0.00 C ATOM 62 O SER A 158 -8.291 5.414 1.158 1.00 0.00 O ATOM 63 CB SER A 158 -8.936 3.087 -0.087 1.00 0.00 C ATOM 64 OG SER A 158 -9.496 2.475 -1.237 1.00 0.00 O ATOM 0 H SER A 158 -10.963 4.105 -1.103 1.00 0.00 H new ATOM 0 HA SER A 158 -10.352 3.115 1.522 1.00 0.00 H new ATOM 0 HB2 SER A 158 -8.174 3.806 -0.388 1.00 0.00 H new ATOM 0 HB3 SER A 158 -8.439 2.334 0.525 1.00 0.00 H new ATOM 0 HG SER A 158 -8.788 2.032 -1.749 1.00 0.00 H new ATOM 70 N ASP A 159 -10.261 5.695 2.211 1.00 0.00 N ATOM 71 CA ASP A 159 -9.860 6.915 2.906 1.00 0.00 C ATOM 72 C ASP A 159 -9.857 8.106 1.952 1.00 0.00 C ATOM 73 O ASP A 159 -10.584 9.077 2.160 1.00 0.00 O ATOM 74 CB ASP A 159 -8.475 6.747 3.539 1.00 0.00 C ATOM 75 CG ASP A 159 -8.381 7.395 4.906 1.00 0.00 C ATOM 76 OD1 ASP A 159 -9.431 7.546 5.565 1.00 0.00 O ATOM 77 OD2 ASP A 159 -7.257 7.750 5.319 1.00 0.00 O ATOM 0 H ASP A 159 -11.215 5.396 2.411 1.00 0.00 H new ATOM 0 HA ASP A 159 -10.586 7.104 3.697 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -8.245 5.685 3.627 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -7.723 7.182 2.881 1.00 0.00 H new ATOM 82 N VAL A 160 -9.036 8.016 0.905 1.00 0.00 N ATOM 83 CA VAL A 160 -8.919 9.071 -0.106 1.00 0.00 C ATOM 84 C VAL A 160 -7.856 10.100 0.277 1.00 0.00 C ATOM 85 O VAL A 160 -7.093 10.552 -0.575 1.00 0.00 O ATOM 86 CB VAL A 160 -10.274 9.779 -0.382 1.00 0.00 C ATOM 87 CG1 VAL A 160 -10.380 11.114 0.350 1.00 0.00 C ATOM 88 CG2 VAL A 160 -10.471 9.974 -1.877 1.00 0.00 C ATOM 0 H VAL A 160 -8.433 7.211 0.733 1.00 0.00 H new ATOM 0 HA VAL A 160 -8.609 8.577 -1.027 1.00 0.00 H new ATOM 0 HB VAL A 160 -11.066 9.135 0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -11.343 11.575 0.129 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -10.295 10.948 1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -9.578 11.774 0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -11.424 10.471 -2.057 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -9.662 10.587 -2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -10.468 9.004 -2.374 1.00 0.00 H new ATOM 98 N PHE A 161 -7.807 10.465 1.556 1.00 0.00 N ATOM 99 CA PHE A 161 -6.833 11.441 2.036 1.00 0.00 C ATOM 100 C PHE A 161 -5.413 10.897 1.899 1.00 0.00 C ATOM 101 O PHE A 161 -4.452 11.654 1.772 1.00 0.00 O ATOM 102 CB PHE A 161 -7.120 11.794 3.497 1.00 0.00 C ATOM 103 CG PHE A 161 -6.265 12.908 4.030 1.00 0.00 C ATOM 104 CD1 PHE A 161 -6.342 14.181 3.487 1.00 0.00 C ATOM 105 CD2 PHE A 161 -5.384 12.683 5.075 1.00 0.00 C ATOM 106 CE1 PHE A 161 -5.558 15.207 3.977 1.00 0.00 C ATOM 107 CE2 PHE A 161 -4.598 13.705 5.570 1.00 0.00 C ATOM 108 CZ PHE A 161 -4.684 14.970 5.020 1.00 0.00 C ATOM 0 H PHE A 161 -8.429 10.100 2.277 1.00 0.00 H new ATOM 0 HA PHE A 161 -6.918 12.342 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -8.169 12.075 3.594 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -6.969 10.907 4.112 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -7.023 14.373 2.671 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -5.311 11.696 5.508 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.628 16.194 3.545 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -3.917 13.516 6.386 1.00 0.00 H new ATOM 0 HZ PHE A 161 -4.070 15.771 5.405 1.00 0.00 H new ATOM 118 N PHE A 162 -5.299 9.575 1.917 1.00 0.00 N ATOM 119 CA PHE A 162 -4.015 8.897 1.788 1.00 0.00 C ATOM 120 C PHE A 162 -3.445 9.067 0.386 1.00 0.00 C ATOM 121 O PHE A 162 -2.398 9.685 0.194 1.00 0.00 O ATOM 122 CB PHE A 162 -4.209 7.422 2.082 1.00 0.00 C ATOM 123 CG PHE A 162 -3.407 6.926 3.253 1.00 0.00 C ATOM 124 CD1 PHE A 162 -2.074 7.277 3.395 1.00 0.00 C ATOM 125 CD2 PHE A 162 -3.987 6.107 4.208 1.00 0.00 C ATOM 126 CE1 PHE A 162 -1.335 6.822 4.470 1.00 0.00 C ATOM 127 CE2 PHE A 162 -3.252 5.649 5.286 1.00 0.00 C ATOM 128 CZ PHE A 162 -1.924 6.007 5.416 1.00 0.00 C ATOM 0 H PHE A 162 -6.093 8.943 2.021 1.00 0.00 H new ATOM 0 HA PHE A 162 -3.312 9.336 2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -5.266 7.235 2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.937 6.846 1.197 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -1.608 7.913 2.657 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.024 5.823 4.109 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -0.297 7.104 4.570 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -3.715 5.012 6.025 1.00 0.00 H new ATOM 0 HZ PHE A 162 -1.347 5.650 6.256 1.00 0.00 H new ATOM 138 N LEU A 163 -4.165 8.528 -0.592 1.00 0.00 N ATOM 139 CA LEU A 163 -3.769 8.624 -1.990 1.00 0.00 C ATOM 140 C LEU A 163 -3.767 10.081 -2.414 1.00 0.00 C ATOM 141 O LEU A 163 -3.146 10.469 -3.402 1.00 0.00 O ATOM 142 CB LEU A 163 -4.751 7.846 -2.849 1.00 0.00 C ATOM 143 CG LEU A 163 -4.504 7.935 -4.348 1.00 0.00 C ATOM 144 CD1 LEU A 163 -5.060 9.231 -4.920 1.00 0.00 C ATOM 145 CD2 LEU A 163 -3.021 7.790 -4.667 1.00 0.00 C ATOM 0 H LEU A 163 -5.034 8.016 -0.439 1.00 0.00 H new ATOM 0 HA LEU A 163 -2.770 8.208 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.719 6.798 -2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.758 8.206 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.032 7.108 -4.822 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -4.869 9.267 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -6.134 9.276 -4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -4.576 10.079 -4.437 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -2.872 7.857 -5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -2.463 8.586 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -2.665 6.823 -4.311 1.00 0.00 H new ATOM 157 N PHE A 164 -4.487 10.868 -1.641 1.00 0.00 N ATOM 158 CA PHE A 164 -4.629 12.288 -1.873 1.00 0.00 C ATOM 159 C PHE A 164 -3.346 13.032 -1.502 1.00 0.00 C ATOM 160 O PHE A 164 -2.722 13.670 -2.349 1.00 0.00 O ATOM 161 CB PHE A 164 -5.798 12.793 -1.029 1.00 0.00 C ATOM 162 CG PHE A 164 -5.800 14.278 -0.785 1.00 0.00 C ATOM 163 CD1 PHE A 164 -5.150 14.811 0.316 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.450 15.136 -1.656 1.00 0.00 C ATOM 165 CE1 PHE A 164 -5.148 16.175 0.544 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.453 16.500 -1.434 1.00 0.00 C ATOM 167 CZ PHE A 164 -5.801 17.020 -0.333 1.00 0.00 C ATOM 0 H PHE A 164 -4.996 10.533 -0.823 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.820 12.471 -2.931 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -6.730 12.518 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -5.783 12.280 -0.067 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -4.639 14.154 1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -6.961 14.735 -2.519 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -4.637 16.579 1.406 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -6.964 17.158 -2.120 1.00 0.00 H new ATOM 0 HZ PHE A 164 -5.802 18.086 -0.158 1.00 0.00 H new ATOM 177 N LEU A 165 -2.956 12.944 -0.235 1.00 0.00 N ATOM 178 CA LEU A 165 -1.746 13.608 0.234 1.00 0.00 C ATOM 179 C LEU A 165 -0.514 13.031 -0.450 1.00 0.00 C ATOM 180 O LEU A 165 0.191 13.728 -1.178 1.00 0.00 O ATOM 181 CB LEU A 165 -1.610 13.467 1.751 1.00 0.00 C ATOM 182 CG LEU A 165 -1.700 14.778 2.533 1.00 0.00 C ATOM 183 CD1 LEU A 165 -1.863 14.504 4.020 1.00 0.00 C ATOM 184 CD2 LEU A 165 -0.469 15.635 2.279 1.00 0.00 C ATOM 0 H LEU A 165 -3.458 12.422 0.483 1.00 0.00 H new ATOM 0 HA LEU A 165 -1.824 14.666 -0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.389 12.794 2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -0.653 12.994 1.972 1.00 0.00 H new ATOM 0 HG LEU A 165 -2.577 15.325 2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -1.925 15.449 4.559 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -2.775 13.930 4.186 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -1.006 13.936 4.381 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -0.550 16.564 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 165 0.423 15.094 2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -0.397 15.862 1.215 1.00 0.00 H new ATOM 196 N LEU A 166 -0.261 11.750 -0.205 1.00 0.00 N ATOM 197 CA LEU A 166 0.886 11.074 -0.792 1.00 0.00 C ATOM 198 C LEU A 166 0.707 9.556 -0.735 1.00 0.00 C ATOM 199 O LEU A 166 0.292 9.012 0.288 1.00 0.00 O ATOM 200 CB LEU A 166 2.166 11.482 -0.057 1.00 0.00 C ATOM 201 CG LEU A 166 3.238 12.130 -0.938 1.00 0.00 C ATOM 202 CD1 LEU A 166 3.819 13.361 -0.258 1.00 0.00 C ATOM 203 CD2 LEU A 166 4.339 11.129 -1.259 1.00 0.00 C ATOM 0 H LEU A 166 -0.836 11.160 0.397 1.00 0.00 H new ATOM 0 HA LEU A 166 0.965 11.371 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.904 12.177 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.592 10.598 0.418 1.00 0.00 H new ATOM 0 HG LEU A 166 2.772 12.443 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 166 4.579 13.807 -0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 166 3.025 14.086 -0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 166 4.270 13.073 0.692 1.00 0.00 H new ATOM 0 HD21 LEU A 166 5.093 11.606 -1.886 1.00 0.00 H new ATOM 0 HD22 LEU A 166 4.801 10.787 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 166 3.913 10.277 -1.788 1.00 0.00 H new ATOM 215 N PRO A 167 1.022 8.849 -1.835 1.00 0.00 N ATOM 216 CA PRO A 167 0.895 7.390 -1.895 1.00 0.00 C ATOM 217 C PRO A 167 1.920 6.690 -1.005 1.00 0.00 C ATOM 218 O PRO A 167 3.116 6.712 -1.293 1.00 0.00 O ATOM 219 CB PRO A 167 1.158 7.068 -3.369 1.00 0.00 C ATOM 220 CG PRO A 167 1.988 8.202 -3.862 1.00 0.00 C ATOM 221 CD PRO A 167 1.529 9.413 -3.100 1.00 0.00 C ATOM 0 HA PRO A 167 -0.077 7.048 -1.541 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.680 6.118 -3.480 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.226 6.987 -3.929 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.048 8.013 -3.692 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.858 8.343 -4.935 1.00 0.00 H new ATOM 0 HD2 PRO A 167 2.346 10.113 -2.929 1.00 0.00 H new ATOM 0 HD3 PRO A 167 0.752 9.956 -3.638 1.00 0.00 H new ATOM 229 N PRO A 168 1.469 6.064 0.098 1.00 0.00 N ATOM 230 CA PRO A 168 2.367 5.368 1.025 1.00 0.00 C ATOM 231 C PRO A 168 3.000 4.119 0.400 1.00 0.00 C ATOM 232 O PRO A 168 4.021 4.220 -0.277 1.00 0.00 O ATOM 233 CB PRO A 168 1.455 5.012 2.206 1.00 0.00 C ATOM 234 CG PRO A 168 0.088 4.949 1.618 1.00 0.00 C ATOM 235 CD PRO A 168 0.061 5.989 0.531 1.00 0.00 C ATOM 0 HA PRO A 168 3.220 5.982 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.739 4.059 2.653 1.00 0.00 H new ATOM 0 HB3 PRO A 168 1.514 5.764 2.993 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.119 3.957 1.216 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.672 5.152 2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.597 5.698 -0.288 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.298 6.949 0.902 1.00 0.00 H new ATOM 243 N ILE A 169 2.396 2.946 0.625 1.00 0.00 N ATOM 244 CA ILE A 169 2.911 1.687 0.078 1.00 0.00 C ATOM 245 C ILE A 169 4.073 1.138 0.913 1.00 0.00 C ATOM 246 O ILE A 169 4.219 -0.073 1.070 1.00 0.00 O ATOM 247 CB ILE A 169 3.351 1.841 -1.403 1.00 0.00 C ATOM 248 CG1 ILE A 169 2.817 0.675 -2.238 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.869 1.937 -1.537 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.054 0.836 -3.723 1.00 0.00 C ATOM 0 H ILE A 169 1.549 2.844 1.183 1.00 0.00 H new ATOM 0 HA ILE A 169 2.089 0.973 0.121 1.00 0.00 H new ATOM 0 HB ILE A 169 2.928 2.773 -1.777 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.289 -0.248 -1.901 1.00 0.00 H new ATOM 0 HG13 ILE A 169 1.747 0.570 -2.058 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.135 2.044 -2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.229 2.803 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.328 1.033 -1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 169 2.650 -0.027 -4.252 1.00 0.00 H new ATOM 0 HD12 ILE A 169 2.559 1.741 -4.074 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.124 0.910 -3.915 1.00 0.00 H new ATOM 262 N ILE A 170 4.897 2.038 1.439 1.00 0.00 N ATOM 263 CA ILE A 170 6.047 1.659 2.246 1.00 0.00 C ATOM 264 C ILE A 170 5.615 1.179 3.628 1.00 0.00 C ATOM 265 O ILE A 170 6.215 0.264 4.191 1.00 0.00 O ATOM 266 CB ILE A 170 7.029 2.837 2.395 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.403 3.388 1.018 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.275 2.405 3.158 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.582 4.591 0.607 1.00 0.00 C ATOM 0 H ILE A 170 4.786 3.045 1.318 1.00 0.00 H new ATOM 0 HA ILE A 170 6.549 0.841 1.730 1.00 0.00 H new ATOM 0 HB ILE A 170 6.541 3.627 2.965 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.458 3.661 1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.278 2.601 0.274 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.956 3.251 3.252 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.991 2.055 4.151 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.771 1.599 2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.900 4.929 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.527 4.318 0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.726 5.394 1.330 1.00 0.00 H new ATOM 281 N LEU A 171 4.560 1.783 4.164 1.00 0.00 N ATOM 282 CA LEU A 171 4.051 1.385 5.470 1.00 0.00 C ATOM 283 C LEU A 171 3.512 -0.035 5.384 1.00 0.00 C ATOM 284 O LEU A 171 3.992 -0.941 6.066 1.00 0.00 O ATOM 285 CB LEU A 171 2.950 2.343 5.931 1.00 0.00 C ATOM 286 CG LEU A 171 3.445 3.687 6.465 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.282 4.650 6.647 1.00 0.00 C ATOM 288 CD2 LEU A 171 4.192 3.497 7.776 1.00 0.00 C ATOM 0 H LEU A 171 4.045 2.543 3.719 1.00 0.00 H new ATOM 0 HA LEU A 171 4.861 1.423 6.199 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.276 2.527 5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.365 1.853 6.709 1.00 0.00 H new ATOM 0 HG LEU A 171 4.133 4.115 5.736 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.654 5.601 7.028 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.789 4.811 5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.569 4.229 7.356 1.00 0.00 H new ATOM 0 HD21 LEU A 171 4.537 4.464 8.142 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.526 3.047 8.512 1.00 0.00 H new ATOM 0 HD23 LEU A 171 5.049 2.843 7.615 1.00 0.00 H new ATOM 300 N ASP A 172 2.529 -0.222 4.512 1.00 0.00 N ATOM 301 CA ASP A 172 1.930 -1.527 4.289 1.00 0.00 C ATOM 302 C ASP A 172 2.856 -2.417 3.454 1.00 0.00 C ATOM 303 O ASP A 172 2.490 -3.538 3.103 1.00 0.00 O ATOM 304 CB ASP A 172 0.579 -1.380 3.588 1.00 0.00 C ATOM 305 CG ASP A 172 -0.570 -1.255 4.569 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.347 -0.737 5.683 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.695 -1.675 4.223 1.00 0.00 O ATOM 0 H ASP A 172 2.128 0.524 3.943 1.00 0.00 H new ATOM 0 HA ASP A 172 1.778 -1.999 5.260 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.601 -0.501 2.944 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.411 -2.243 2.944 1.00 0.00 H new ATOM 312 N ALA A 173 4.058 -1.920 3.142 1.00 0.00 N ATOM 313 CA ALA A 173 5.009 -2.695 2.356 1.00 0.00 C ATOM 314 C ALA A 173 5.552 -3.837 3.201 1.00 0.00 C ATOM 315 O ALA A 173 5.459 -5.005 2.822 1.00 0.00 O ATOM 316 CB ALA A 173 6.146 -1.814 1.859 1.00 0.00 C ATOM 0 H ALA A 173 4.388 -0.996 3.420 1.00 0.00 H new ATOM 0 HA ALA A 173 4.497 -3.103 1.485 1.00 0.00 H new ATOM 0 HB1 ALA A 173 6.843 -2.415 1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.742 -1.017 1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.668 -1.378 2.711 1.00 0.00 H new ATOM 322 N GLY A 174 6.079 -3.494 4.372 1.00 0.00 N ATOM 323 CA GLY A 174 6.585 -4.501 5.279 1.00 0.00 C ATOM 324 C GLY A 174 5.559 -4.820 6.350 1.00 0.00 C ATOM 325 O GLY A 174 5.628 -5.860 7.005 1.00 0.00 O ATOM 0 H GLY A 174 6.164 -2.534 4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.833 -5.406 4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.506 -4.150 5.744 1.00 0.00 H new ATOM 329 N TYR A 175 4.597 -3.909 6.516 1.00 0.00 N ATOM 330 CA TYR A 175 3.527 -4.058 7.499 1.00 0.00 C ATOM 331 C TYR A 175 4.022 -3.784 8.921 1.00 0.00 C ATOM 332 O TYR A 175 3.220 -3.612 9.840 1.00 0.00 O ATOM 333 CB TYR A 175 2.915 -5.459 7.418 1.00 0.00 C ATOM 334 CG TYR A 175 1.529 -5.552 8.015 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.467 -4.846 7.465 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.283 -6.347 9.127 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.802 -4.928 8.007 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.016 -6.435 9.674 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.022 -5.723 9.111 1.00 0.00 C ATOM 340 OH TYR A 175 -2.283 -5.809 9.654 1.00 0.00 O ATOM 0 H TYR A 175 4.540 -3.048 5.972 1.00 0.00 H new ATOM 0 HA TYR A 175 2.762 -3.319 7.262 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.873 -5.767 6.373 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.570 -6.162 7.932 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.635 -4.223 6.599 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.094 -6.905 9.571 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.617 -4.372 7.568 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.160 -7.058 10.538 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.266 -6.412 10.426 1.00 0.00 H new ATOM 350 N PHE A 176 5.340 -3.733 9.099 1.00 0.00 N ATOM 351 CA PHE A 176 5.927 -3.469 10.406 1.00 0.00 C ATOM 352 C PHE A 176 6.337 -2.002 10.526 1.00 0.00 C ATOM 353 O PHE A 176 6.696 -1.537 11.608 1.00 0.00 O ATOM 354 CB PHE A 176 7.141 -4.375 10.631 1.00 0.00 C ATOM 355 CG PHE A 176 7.022 -5.248 11.847 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.841 -5.919 12.122 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.093 -5.401 12.714 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.729 -6.725 13.240 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.987 -6.206 13.832 1.00 0.00 C ATOM 360 CZ PHE A 176 6.804 -6.869 14.096 1.00 0.00 C ATOM 0 H PHE A 176 6.021 -3.872 8.352 1.00 0.00 H new ATOM 0 HA PHE A 176 5.179 -3.682 11.170 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.281 -5.006 9.753 1.00 0.00 H new ATOM 0 HB3 PHE A 176 8.033 -3.756 10.724 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.998 -5.811 11.455 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.020 -4.885 12.513 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.803 -7.241 13.444 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.829 -6.317 14.499 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.720 -7.498 14.970 1.00 0.00 H new ATOM 370 N LEU A 177 6.287 -1.278 9.408 1.00 0.00 N ATOM 371 CA LEU A 177 6.658 0.130 9.393 1.00 0.00 C ATOM 372 C LEU A 177 5.691 0.970 10.230 1.00 0.00 C ATOM 373 O LEU A 177 6.115 1.779 11.055 1.00 0.00 O ATOM 374 CB LEU A 177 6.705 0.657 7.956 1.00 0.00 C ATOM 375 CG LEU A 177 8.031 0.430 7.222 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.053 1.193 5.905 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.210 0.844 8.093 1.00 0.00 C ATOM 0 H LEU A 177 5.993 -1.646 8.503 1.00 0.00 H new ATOM 0 HA LEU A 177 7.651 0.216 9.835 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.906 0.183 7.386 1.00 0.00 H new ATOM 0 HB3 LEU A 177 6.495 1.726 7.971 1.00 0.00 H new ATOM 0 HG LEU A 177 8.120 -0.635 7.007 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.003 1.019 5.399 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.236 0.848 5.271 1.00 0.00 H new ATOM 0 HD13 LEU A 177 7.936 2.259 6.100 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.140 0.674 7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.124 1.901 8.343 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.211 0.253 9.009 1.00 0.00 H new ATOM 389 N PRO A 178 4.370 0.790 10.031 1.00 0.00 N ATOM 390 CA PRO A 178 3.349 1.539 10.773 1.00 0.00 C ATOM 391 C PRO A 178 3.616 1.565 12.276 1.00 0.00 C ATOM 392 O PRO A 178 3.194 0.668 13.006 1.00 0.00 O ATOM 393 CB PRO A 178 2.065 0.765 10.478 1.00 0.00 C ATOM 394 CG PRO A 178 2.294 0.151 9.141 1.00 0.00 C ATOM 395 CD PRO A 178 3.768 -0.153 9.066 1.00 0.00 C ATOM 0 HA PRO A 178 3.317 2.587 10.474 1.00 0.00 H new ATOM 0 HB2 PRO A 178 1.878 0.005 11.236 1.00 0.00 H new ATOM 0 HB3 PRO A 178 1.198 1.425 10.467 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.703 -0.757 9.023 1.00 0.00 H new ATOM 0 HG3 PRO A 178 1.996 0.832 8.344 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.977 -1.189 9.334 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.158 0.001 8.060 1.00 0.00 H new ATOM 403 N LEU A 179 4.304 2.606 12.735 1.00 0.00 N ATOM 404 CA LEU A 179 4.606 2.755 14.151 1.00 0.00 C ATOM 405 C LEU A 179 3.693 3.812 14.756 1.00 0.00 C ATOM 406 O LEU A 179 3.084 3.605 15.806 1.00 0.00 O ATOM 407 CB LEU A 179 6.075 3.144 14.346 1.00 0.00 C ATOM 408 CG LEU A 179 6.823 2.343 15.414 1.00 0.00 C ATOM 409 CD1 LEU A 179 6.057 2.351 16.728 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.057 0.916 14.941 1.00 0.00 C ATOM 0 H LEU A 179 4.662 3.358 12.146 1.00 0.00 H new ATOM 0 HA LEU A 179 4.436 1.804 14.655 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.595 3.026 13.395 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.123 4.201 14.607 1.00 0.00 H new ATOM 0 HG LEU A 179 7.791 2.815 15.581 1.00 0.00 H new ATOM 0 HD11 LEU A 179 6.607 1.776 17.473 1.00 0.00 H new ATOM 0 HD12 LEU A 179 5.941 3.378 17.075 1.00 0.00 H new ATOM 0 HD13 LEU A 179 5.074 1.905 16.579 1.00 0.00 H new ATOM 0 HD21 LEU A 179 7.590 0.360 15.712 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.098 0.436 14.745 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.651 0.928 14.027 1.00 0.00 H new ATOM 422 N ARG A 180 3.594 4.940 14.065 1.00 0.00 N ATOM 423 CA ARG A 180 2.746 6.039 14.498 1.00 0.00 C ATOM 424 C ARG A 180 1.346 5.876 13.917 1.00 0.00 C ATOM 425 O ARG A 180 0.499 6.761 14.043 1.00 0.00 O ATOM 426 CB ARG A 180 3.345 7.372 14.052 1.00 0.00 C ATOM 427 CG ARG A 180 4.495 7.844 14.926 1.00 0.00 C ATOM 428 CD ARG A 180 5.608 6.812 15.005 1.00 0.00 C ATOM 429 NE ARG A 180 5.539 6.026 16.235 1.00 0.00 N ATOM 430 CZ ARG A 180 5.803 6.516 17.444 1.00 0.00 C ATOM 431 NH1 ARG A 180 6.150 7.789 17.592 1.00 0.00 N ATOM 432 NH2 ARG A 180 5.720 5.729 18.509 1.00 0.00 N ATOM 0 H ARG A 180 4.096 5.117 13.195 1.00 0.00 H new ATOM 0 HA ARG A 180 2.682 6.028 15.586 1.00 0.00 H new ATOM 0 HB2 ARG A 180 3.696 7.278 13.024 1.00 0.00 H new ATOM 0 HB3 ARG A 180 2.563 8.131 14.054 1.00 0.00 H new ATOM 0 HG2 ARG A 180 4.893 8.778 14.529 1.00 0.00 H new ATOM 0 HG3 ARG A 180 4.125 8.056 15.929 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.546 6.145 14.145 1.00 0.00 H new ATOM 0 HD3 ARG A 180 6.573 7.315 14.950 1.00 0.00 H new ATOM 0 HE ARG A 180 5.273 5.044 16.163 1.00 0.00 H new ATOM 0 HH11 ARG A 180 6.216 8.398 16.776 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.351 8.158 18.521 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.454 4.750 18.400 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.922 6.103 19.436 1.00 0.00 H new HETATM 446 N HSL A 181 1.128 4.682 13.254 1.00 0.00 N HETATM 447 CA HSL A 181 -0.139 4.354 12.635 1.00 0.00 C HETATM 448 C HSL A 181 -0.778 3.119 13.253 1.00 0.00 C HETATM 449 O HSL A 181 -0.816 2.822 14.423 1.00 0.00 O HETATM 450 CB HSL A 181 -0.027 3.986 11.165 1.00 0.00 C HETATM 451 CG HSL A 181 -1.128 2.948 11.007 1.00 0.00 C HETATM 452 OD HSL A 181 -1.316 2.372 12.276 1.00 0.00 O HETATM 0 HG3 HSL A 181 -2.049 3.410 10.650 1.00 0.00 H new HETATM 0 HG2 HSL A 181 -0.846 2.191 10.275 1.00 0.00 H new HETATM 0 HB3 HSL A 181 -0.184 4.848 10.517 1.00 0.00 H new HETATM 0 HB2 HSL A 181 0.954 3.579 10.921 1.00 0.00 H new HETATM 0 HA HSL A 181 -0.721 5.264 12.782 1.00 0.00 H new TER 459 HSL A 181