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 -61:sc= 1.09 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 0.324 1.992 -13.504 1.00 0.00 N ATOM 2 CA PHE A 155 -1.073 2.429 -13.765 1.00 0.00 C ATOM 3 C PHE A 155 -2.012 2.016 -12.643 1.00 0.00 C ATOM 4 O PHE A 155 -3.172 2.425 -12.609 1.00 0.00 O ATOM 5 CB PHE A 155 -1.530 1.829 -15.090 1.00 0.00 C ATOM 6 CG PHE A 155 -1.493 2.798 -16.239 1.00 0.00 C ATOM 7 CD1 PHE A 155 -0.426 3.668 -16.397 1.00 0.00 C ATOM 8 CD2 PHE A 155 -2.528 2.838 -17.161 1.00 0.00 C ATOM 9 CE1 PHE A 155 -0.392 4.560 -17.453 1.00 0.00 C ATOM 10 CE2 PHE A 155 -2.499 3.727 -18.217 1.00 0.00 C ATOM 11 CZ PHE A 155 -1.430 4.589 -18.364 1.00 0.00 C ATOM 0 HA PHE A 155 -1.098 3.518 -13.816 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -0.898 0.973 -15.328 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -2.547 1.453 -14.977 1.00 0.00 H new ATOM 0 HD1 PHE A 155 0.388 3.649 -15.687 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -3.366 2.166 -17.052 1.00 0.00 H new ATOM 0 HE1 PHE A 155 0.445 5.233 -17.565 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -3.312 3.748 -18.928 1.00 0.00 H new ATOM 0 HZ PHE A 155 -1.406 5.285 -19.190 1.00 0.00 H new ATOM 23 N LEU A 156 -1.497 1.220 -11.720 1.00 0.00 N ATOM 24 CA LEU A 156 -2.268 0.761 -10.582 1.00 0.00 C ATOM 25 C LEU A 156 -3.421 -0.144 -11.010 1.00 0.00 C ATOM 26 O LEU A 156 -3.366 -1.358 -10.816 1.00 0.00 O ATOM 27 CB LEU A 156 -2.796 1.963 -9.796 1.00 0.00 C ATOM 28 CG LEU A 156 -1.765 2.692 -8.925 1.00 0.00 C ATOM 29 CD1 LEU A 156 -1.805 2.165 -7.500 1.00 0.00 C ATOM 30 CD2 LEU A 156 -0.362 2.555 -9.504 1.00 0.00 C ATOM 0 H LEU A 156 -0.537 0.877 -11.740 1.00 0.00 H new ATOM 0 HA LEU A 156 -1.610 0.171 -9.943 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -3.219 2.678 -10.502 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -3.612 1.626 -9.156 1.00 0.00 H new ATOM 0 HG LEU A 156 -2.023 3.751 -8.913 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -1.067 2.693 -6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -2.798 2.324 -7.081 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -1.578 1.099 -7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 156 0.348 3.081 -8.866 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -0.091 1.500 -9.555 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -0.338 2.985 -10.505 1.00 0.00 H new ATOM 42 N GLN A 157 -4.468 0.466 -11.572 1.00 0.00 N ATOM 43 CA GLN A 157 -5.663 -0.248 -12.022 1.00 0.00 C ATOM 44 C GLN A 157 -6.729 -0.195 -10.942 1.00 0.00 C ATOM 45 O GLN A 157 -7.924 -0.145 -11.233 1.00 0.00 O ATOM 46 CB GLN A 157 -5.351 -1.705 -12.388 1.00 0.00 C ATOM 47 CG GLN A 157 -6.298 -2.287 -13.425 1.00 0.00 C ATOM 48 CD GLN A 157 -5.658 -3.391 -14.244 1.00 0.00 C ATOM 49 OE1 GLN A 157 -5.751 -4.569 -13.899 1.00 0.00 O ATOM 50 NE2 GLN A 157 -5.004 -3.014 -15.336 1.00 0.00 N ATOM 0 H GLN A 157 -4.509 1.473 -11.728 1.00 0.00 H new ATOM 0 HA GLN A 157 -6.030 0.244 -12.923 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -4.330 -1.766 -12.765 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -5.394 -2.315 -11.486 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -7.184 -2.678 -12.924 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -6.633 -1.493 -14.092 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -4.952 -2.026 -15.584 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -4.553 -3.712 -15.927 1.00 0.00 H new ATOM 59 N SER A 158 -6.287 -0.184 -9.691 1.00 0.00 N ATOM 60 CA SER A 158 -7.201 -0.111 -8.568 1.00 0.00 C ATOM 61 C SER A 158 -7.637 1.331 -8.338 1.00 0.00 C ATOM 62 O SER A 158 -7.327 1.929 -7.308 1.00 0.00 O ATOM 63 CB SER A 158 -6.553 -0.681 -7.303 1.00 0.00 C ATOM 64 OG SER A 158 -7.298 -0.336 -6.149 1.00 0.00 O ATOM 0 H SER A 158 -5.301 -0.225 -9.433 1.00 0.00 H new ATOM 0 HA SER A 158 -8.081 -0.711 -8.800 1.00 0.00 H new ATOM 0 HB2 SER A 158 -6.483 -1.766 -7.384 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.535 -0.302 -7.209 1.00 0.00 H new ATOM 0 HG SER A 158 -7.321 0.639 -6.054 1.00 0.00 H new ATOM 70 N ASP A 159 -8.341 1.886 -9.320 1.00 0.00 N ATOM 71 CA ASP A 159 -8.817 3.270 -9.259 1.00 0.00 C ATOM 72 C ASP A 159 -7.693 4.243 -9.612 1.00 0.00 C ATOM 73 O ASP A 159 -7.887 5.162 -10.406 1.00 0.00 O ATOM 74 CB ASP A 159 -9.378 3.602 -7.872 1.00 0.00 C ATOM 75 CG ASP A 159 -10.779 4.178 -7.937 1.00 0.00 C ATOM 76 OD1 ASP A 159 -11.587 3.681 -8.751 1.00 0.00 O ATOM 77 OD2 ASP A 159 -11.070 5.125 -7.177 1.00 0.00 O ATOM 0 H ASP A 159 -8.598 1.395 -10.177 1.00 0.00 H new ATOM 0 HA ASP A 159 -9.619 3.376 -9.989 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -9.387 2.699 -7.261 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -8.718 4.314 -7.377 1.00 0.00 H new ATOM 82 N VAL A 160 -6.515 4.023 -9.027 1.00 0.00 N ATOM 83 CA VAL A 160 -5.346 4.848 -9.272 1.00 0.00 C ATOM 84 C VAL A 160 -5.524 6.264 -8.729 1.00 0.00 C ATOM 85 O VAL A 160 -4.688 6.738 -7.964 1.00 0.00 O ATOM 86 CB VAL A 160 -4.934 4.863 -10.769 1.00 0.00 C ATOM 87 CG1 VAL A 160 -5.728 3.856 -11.593 1.00 0.00 C ATOM 88 CG2 VAL A 160 -5.042 6.256 -11.379 1.00 0.00 C ATOM 0 H VAL A 160 -6.351 3.262 -8.368 1.00 0.00 H new ATOM 0 HA VAL A 160 -4.525 4.387 -8.722 1.00 0.00 H new ATOM 0 HB VAL A 160 -3.886 4.565 -10.798 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -5.406 3.902 -12.633 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -5.557 2.852 -11.204 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -6.790 4.092 -11.531 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -4.744 6.218 -12.427 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -6.072 6.606 -11.307 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -4.387 6.941 -10.840 1.00 0.00 H new ATOM 98 N PHE A 161 -6.608 6.935 -9.107 1.00 0.00 N ATOM 99 CA PHE A 161 -6.859 8.289 -8.628 1.00 0.00 C ATOM 100 C PHE A 161 -6.982 8.283 -7.108 1.00 0.00 C ATOM 101 O PHE A 161 -6.690 9.276 -6.440 1.00 0.00 O ATOM 102 CB PHE A 161 -8.133 8.853 -9.262 1.00 0.00 C ATOM 103 CG PHE A 161 -8.260 8.543 -10.727 1.00 0.00 C ATOM 104 CD1 PHE A 161 -7.207 8.791 -11.593 1.00 0.00 C ATOM 105 CD2 PHE A 161 -9.429 8.001 -11.236 1.00 0.00 C ATOM 106 CE1 PHE A 161 -7.317 8.504 -12.940 1.00 0.00 C ATOM 107 CE2 PHE A 161 -9.545 7.713 -12.584 1.00 0.00 C ATOM 108 CZ PHE A 161 -8.488 7.964 -13.436 1.00 0.00 C ATOM 0 H PHE A 161 -7.320 6.567 -9.738 1.00 0.00 H new ATOM 0 HA PHE A 161 -6.022 8.926 -8.915 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -9.000 8.451 -8.737 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -8.150 9.934 -9.124 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -6.290 9.214 -11.211 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -10.258 7.801 -10.574 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -6.489 8.702 -13.604 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -10.462 7.292 -12.970 1.00 0.00 H new ATOM 0 HZ PHE A 161 -8.576 7.739 -14.489 1.00 0.00 H new ATOM 118 N PHE A 162 -7.394 7.141 -6.574 1.00 0.00 N ATOM 119 CA PHE A 162 -7.536 6.960 -5.139 1.00 0.00 C ATOM 120 C PHE A 162 -6.169 6.882 -4.473 1.00 0.00 C ATOM 121 O PHE A 162 -5.790 7.746 -3.682 1.00 0.00 O ATOM 122 CB PHE A 162 -8.305 5.682 -4.872 1.00 0.00 C ATOM 123 CG PHE A 162 -9.347 5.810 -3.797 1.00 0.00 C ATOM 124 CD1 PHE A 162 -10.315 6.800 -3.868 1.00 0.00 C ATOM 125 CD2 PHE A 162 -9.360 4.942 -2.717 1.00 0.00 C ATOM 126 CE1 PHE A 162 -11.275 6.922 -2.882 1.00 0.00 C ATOM 127 CE2 PHE A 162 -10.318 5.060 -1.727 1.00 0.00 C ATOM 128 CZ PHE A 162 -11.276 6.050 -1.810 1.00 0.00 C ATOM 0 H PHE A 162 -7.638 6.317 -7.123 1.00 0.00 H new ATOM 0 HA PHE A 162 -8.076 7.812 -4.726 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -8.787 5.361 -5.795 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -7.601 4.899 -4.591 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -10.319 7.484 -4.704 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -8.614 4.165 -2.648 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -12.024 7.698 -2.949 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -10.317 4.378 -0.890 1.00 0.00 H new ATOM 0 HZ PHE A 162 -12.026 6.143 -1.038 1.00 0.00 H new ATOM 138 N LEU A 163 -5.430 5.831 -4.824 1.00 0.00 N ATOM 139 CA LEU A 163 -4.089 5.606 -4.299 1.00 0.00 C ATOM 140 C LEU A 163 -3.123 6.664 -4.819 1.00 0.00 C ATOM 141 O LEU A 163 -1.950 6.700 -4.444 1.00 0.00 O ATOM 142 CB LEU A 163 -3.604 4.226 -4.724 1.00 0.00 C ATOM 143 CG LEU A 163 -2.780 3.475 -3.679 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.673 2.985 -2.548 1.00 0.00 C ATOM 145 CD2 LEU A 163 -2.040 2.311 -4.320 1.00 0.00 C ATOM 0 H LEU A 163 -5.745 5.115 -5.478 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.125 5.670 -3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.471 3.619 -4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -3.005 4.332 -5.628 1.00 0.00 H new ATOM 0 HG LEU A 163 -2.043 4.161 -3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.070 2.452 -1.813 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.157 3.837 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -4.433 2.314 -2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -1.458 1.787 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -2.759 1.623 -4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -1.371 2.687 -5.094 1.00 0.00 H new ATOM 157 N PHE A 164 -3.631 7.511 -5.700 1.00 0.00 N ATOM 158 CA PHE A 164 -2.849 8.568 -6.311 1.00 0.00 C ATOM 159 C PHE A 164 -2.593 9.701 -5.317 1.00 0.00 C ATOM 160 O PHE A 164 -1.600 10.421 -5.426 1.00 0.00 O ATOM 161 CB PHE A 164 -3.610 9.087 -7.535 1.00 0.00 C ATOM 162 CG PHE A 164 -3.289 10.507 -7.916 1.00 0.00 C ATOM 163 CD1 PHE A 164 -3.904 11.568 -7.270 1.00 0.00 C ATOM 164 CD2 PHE A 164 -2.373 10.778 -8.920 1.00 0.00 C ATOM 165 CE1 PHE A 164 -3.610 12.872 -7.618 1.00 0.00 C ATOM 166 CE2 PHE A 164 -2.076 12.081 -9.272 1.00 0.00 C ATOM 167 CZ PHE A 164 -2.696 13.129 -8.620 1.00 0.00 C ATOM 0 H PHE A 164 -4.602 7.482 -6.011 1.00 0.00 H new ATOM 0 HA PHE A 164 -1.879 8.176 -6.616 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -3.392 8.439 -8.384 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.680 9.010 -7.341 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -4.621 11.373 -6.486 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -1.886 9.962 -9.433 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -4.095 13.690 -7.106 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -1.360 12.280 -10.056 1.00 0.00 H new ATOM 0 HZ PHE A 164 -2.466 14.148 -8.894 1.00 0.00 H new ATOM 177 N LEU A 165 -3.487 9.851 -4.345 1.00 0.00 N ATOM 178 CA LEU A 165 -3.342 10.892 -3.336 1.00 0.00 C ATOM 179 C LEU A 165 -2.091 10.655 -2.497 1.00 0.00 C ATOM 180 O LEU A 165 -1.251 11.543 -2.349 1.00 0.00 O ATOM 181 CB LEU A 165 -4.574 10.930 -2.432 1.00 0.00 C ATOM 182 CG LEU A 165 -5.292 12.279 -2.373 1.00 0.00 C ATOM 183 CD1 LEU A 165 -6.749 12.092 -1.982 1.00 0.00 C ATOM 184 CD2 LEU A 165 -4.590 13.211 -1.397 1.00 0.00 C ATOM 0 H LEU A 165 -4.316 9.267 -4.235 1.00 0.00 H new ATOM 0 HA LEU A 165 -3.245 11.851 -3.846 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -5.281 10.174 -2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.274 10.651 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 165 -5.260 12.731 -3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -7.243 13.063 -1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.245 11.460 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -6.805 11.619 -1.002 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -5.113 14.167 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -4.591 12.765 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -3.562 13.370 -1.722 1.00 0.00 H new ATOM 196 N LEU A 166 -1.978 9.451 -1.948 1.00 0.00 N ATOM 197 CA LEU A 166 -0.837 9.088 -1.120 1.00 0.00 C ATOM 198 C LEU A 166 -0.727 7.569 -1.004 1.00 0.00 C ATOM 199 O LEU A 166 -1.293 6.967 -0.091 1.00 0.00 O ATOM 200 CB LEU A 166 -0.975 9.721 0.267 1.00 0.00 C ATOM 201 CG LEU A 166 0.170 10.651 0.670 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.020 11.151 2.094 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.508 9.941 0.527 1.00 0.00 C ATOM 0 H LEU A 166 -2.667 8.707 -2.063 1.00 0.00 H new ATOM 0 HA LEU A 166 0.072 9.464 -1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.909 10.282 0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -1.054 8.925 1.007 1.00 0.00 H new ATOM 0 HG LEU A 166 0.163 11.512 0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.805 11.811 2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.960 11.698 2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.042 10.302 2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.312 10.617 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 166 1.524 9.061 1.170 1.00 0.00 H new ATOM 0 HD23 LEU A 166 1.649 9.635 -0.510 1.00 0.00 H new ATOM 215 N PRO A 167 -0.006 6.925 -1.939 1.00 0.00 N ATOM 216 CA PRO A 167 0.163 5.468 -1.942 1.00 0.00 C ATOM 217 C PRO A 167 0.944 4.956 -0.735 1.00 0.00 C ATOM 218 O PRO A 167 2.152 5.171 -0.630 1.00 0.00 O ATOM 219 CB PRO A 167 0.941 5.193 -3.231 1.00 0.00 C ATOM 220 CG PRO A 167 1.614 6.482 -3.556 1.00 0.00 C ATOM 221 CD PRO A 167 0.692 7.562 -3.069 1.00 0.00 C ATOM 0 HA PRO A 167 -0.800 4.959 -1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.667 4.393 -3.091 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.275 4.881 -4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 167 2.586 6.549 -3.068 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.789 6.572 -4.628 1.00 0.00 H new ATOM 0 HD2 PRO A 167 1.242 8.449 -2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.004 7.878 -3.846 1.00 0.00 H new ATOM 229 N PRO A 168 0.263 4.257 0.190 1.00 0.00 N ATOM 230 CA PRO A 168 0.900 3.699 1.387 1.00 0.00 C ATOM 231 C PRO A 168 1.736 2.464 1.063 1.00 0.00 C ATOM 232 O PRO A 168 1.425 1.357 1.502 1.00 0.00 O ATOM 233 CB PRO A 168 -0.290 3.325 2.269 1.00 0.00 C ATOM 234 CG PRO A 168 -1.378 3.012 1.301 1.00 0.00 C ATOM 235 CD PRO A 168 -1.179 3.944 0.137 1.00 0.00 C ATOM 0 HA PRO A 168 1.592 4.399 1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.062 2.468 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.569 4.145 2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.328 1.971 0.981 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.358 3.159 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.453 3.472 -0.807 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.789 4.842 0.233 1.00 0.00 H new ATOM 243 N ILE A 169 2.791 2.663 0.281 1.00 0.00 N ATOM 244 CA ILE A 169 3.668 1.567 -0.118 1.00 0.00 C ATOM 245 C ILE A 169 4.560 1.117 1.034 1.00 0.00 C ATOM 246 O ILE A 169 4.819 -0.072 1.202 1.00 0.00 O ATOM 247 CB ILE A 169 4.546 1.978 -1.323 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.881 0.755 -2.180 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.820 2.680 -0.866 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.572 -0.351 -1.413 1.00 0.00 C ATOM 0 H ILE A 169 3.060 3.574 -0.090 1.00 0.00 H new ATOM 0 HA ILE A 169 3.030 0.732 -0.407 1.00 0.00 H new ATOM 0 HB ILE A 169 3.978 2.684 -1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.961 0.364 -2.616 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.519 1.065 -3.008 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.415 2.956 -1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.560 3.577 -0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.397 2.009 -0.230 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.779 -1.185 -2.084 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.509 0.023 -1.000 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.927 -0.689 -0.602 1.00 0.00 H new ATOM 262 N ILE A 170 5.031 2.082 1.811 1.00 0.00 N ATOM 263 CA ILE A 170 5.909 1.806 2.946 1.00 0.00 C ATOM 264 C ILE A 170 5.161 1.108 4.077 1.00 0.00 C ATOM 265 O ILE A 170 5.675 0.169 4.683 1.00 0.00 O ATOM 266 CB ILE A 170 6.543 3.099 3.493 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.146 3.923 2.353 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.602 2.771 4.536 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.260 5.063 1.900 1.00 0.00 C ATOM 0 H ILE A 170 4.819 3.071 1.677 1.00 0.00 H new ATOM 0 HA ILE A 170 6.694 1.147 2.576 1.00 0.00 H new ATOM 0 HB ILE A 170 5.763 3.693 3.970 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.107 4.325 2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.343 3.267 1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.040 3.695 4.913 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.144 2.224 5.360 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.381 2.158 4.083 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.749 5.604 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.308 4.666 1.548 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.084 5.741 2.735 1.00 0.00 H new ATOM 281 N LEU A 171 3.944 1.559 4.356 1.00 0.00 N ATOM 282 CA LEU A 171 3.140 0.953 5.410 1.00 0.00 C ATOM 283 C LEU A 171 2.787 -0.476 5.020 1.00 0.00 C ATOM 284 O LEU A 171 3.098 -1.429 5.736 1.00 0.00 O ATOM 285 CB LEU A 171 1.865 1.765 5.648 1.00 0.00 C ATOM 286 CG LEU A 171 2.080 3.270 5.811 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.746 3.998 5.853 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.887 3.559 7.068 1.00 0.00 C ATOM 0 H LEU A 171 3.495 2.336 3.871 1.00 0.00 H new ATOM 0 HA LEU A 171 3.717 0.944 6.335 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.185 1.598 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.371 1.385 6.542 1.00 0.00 H new ATOM 0 HG LEU A 171 2.642 3.633 4.950 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.919 5.068 5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.203 3.817 4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.158 3.632 6.695 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.031 4.635 7.169 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.351 3.181 7.939 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.858 3.068 6.998 1.00 0.00 H new ATOM 300 N ASP A 172 2.153 -0.610 3.862 1.00 0.00 N ATOM 301 CA ASP A 172 1.768 -1.911 3.332 1.00 0.00 C ATOM 302 C ASP A 172 2.979 -2.662 2.772 1.00 0.00 C ATOM 303 O ASP A 172 2.840 -3.766 2.247 1.00 0.00 O ATOM 304 CB ASP A 172 0.710 -1.745 2.241 1.00 0.00 C ATOM 305 CG ASP A 172 -0.702 -1.780 2.793 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.891 -1.386 3.963 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.618 -2.198 2.054 1.00 0.00 O ATOM 0 H ASP A 172 1.892 0.176 3.267 1.00 0.00 H new ATOM 0 HA ASP A 172 1.352 -2.497 4.152 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.871 -0.799 1.724 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.828 -2.537 1.501 1.00 0.00 H new ATOM 312 N ALA A 173 4.169 -2.065 2.888 1.00 0.00 N ATOM 313 CA ALA A 173 5.384 -2.699 2.391 1.00 0.00 C ATOM 314 C ALA A 173 5.765 -3.863 3.291 1.00 0.00 C ATOM 315 O ALA A 173 5.782 -5.019 2.866 1.00 0.00 O ATOM 316 CB ALA A 173 6.527 -1.694 2.324 1.00 0.00 C ATOM 0 H ALA A 173 4.312 -1.151 3.319 1.00 0.00 H new ATOM 0 HA ALA A 173 5.194 -3.071 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.424 -2.188 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.256 -0.879 1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.720 -1.296 3.320 1.00 0.00 H new ATOM 322 N GLY A 174 6.044 -3.546 4.548 1.00 0.00 N ATOM 323 CA GLY A 174 6.395 -4.562 5.517 1.00 0.00 C ATOM 324 C GLY A 174 5.326 -4.710 6.584 1.00 0.00 C ATOM 325 O GLY A 174 5.346 -5.660 7.365 1.00 0.00 O ATOM 0 H GLY A 174 6.033 -2.594 4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.538 -5.516 5.009 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.345 -4.305 5.986 1.00 0.00 H new ATOM 329 N TYR A 175 4.391 -3.754 6.615 1.00 0.00 N ATOM 330 CA TYR A 175 3.294 -3.751 7.584 1.00 0.00 C ATOM 331 C TYR A 175 3.785 -3.411 8.998 1.00 0.00 C ATOM 332 O TYR A 175 3.040 -2.838 9.793 1.00 0.00 O ATOM 333 CB TYR A 175 2.563 -5.103 7.578 1.00 0.00 C ATOM 334 CG TYR A 175 1.673 -5.331 8.783 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.346 -4.920 8.779 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.163 -5.958 9.921 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.467 -5.126 9.878 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.356 -6.170 11.023 1.00 0.00 C ATOM 339 CZ TYR A 175 0.043 -5.752 10.997 1.00 0.00 C ATOM 340 OH TYR A 175 -0.765 -5.959 12.093 1.00 0.00 O ATOM 0 H TYR A 175 4.375 -2.964 5.970 1.00 0.00 H new ATOM 0 HA TYR A 175 2.593 -2.972 7.283 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.957 -5.172 6.674 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.302 -5.903 7.529 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.057 -4.432 7.904 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.192 -6.285 9.945 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.496 -4.799 9.861 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.752 -6.661 11.900 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.254 -6.413 12.795 1.00 0.00 H new ATOM 350 N PHE A 176 5.031 -3.763 9.309 1.00 0.00 N ATOM 351 CA PHE A 176 5.598 -3.488 10.626 1.00 0.00 C ATOM 352 C PHE A 176 6.403 -2.188 10.622 1.00 0.00 C ATOM 353 O PHE A 176 6.766 -1.671 11.678 1.00 0.00 O ATOM 354 CB PHE A 176 6.489 -4.650 11.069 1.00 0.00 C ATOM 355 CG PHE A 176 6.843 -4.609 12.530 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.875 -4.335 13.483 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.143 -4.846 12.947 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.198 -4.297 14.826 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.472 -4.807 14.289 1.00 0.00 C ATOM 360 CZ PHE A 176 7.497 -4.533 15.230 1.00 0.00 C ATOM 0 H PHE A 176 5.666 -4.238 8.668 1.00 0.00 H new ATOM 0 HA PHE A 176 4.773 -3.376 11.330 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.982 -5.590 10.852 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.406 -4.640 10.480 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.857 -4.149 13.173 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.907 -5.064 12.216 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.435 -4.083 15.559 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.489 -4.990 14.602 1.00 0.00 H new ATOM 0 HZ PHE A 176 7.751 -4.504 16.279 1.00 0.00 H new ATOM 370 N LEU A 177 6.676 -1.663 9.429 1.00 0.00 N ATOM 371 CA LEU A 177 7.434 -0.424 9.290 1.00 0.00 C ATOM 372 C LEU A 177 6.797 0.717 10.088 1.00 0.00 C ATOM 373 O LEU A 177 7.498 1.471 10.763 1.00 0.00 O ATOM 374 CB LEU A 177 7.543 -0.032 7.813 1.00 0.00 C ATOM 375 CG LEU A 177 8.345 -1.003 6.945 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.342 -0.550 5.492 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.771 -1.126 7.460 1.00 0.00 C ATOM 0 H LEU A 177 6.383 -2.078 8.545 1.00 0.00 H new ATOM 0 HA LEU A 177 8.432 -0.599 9.691 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.538 0.056 7.401 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.002 0.955 7.747 1.00 0.00 H new ATOM 0 HG LEU A 177 7.872 -1.983 7.001 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.918 -1.253 4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.316 -0.513 5.125 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.790 0.441 5.419 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.327 -1.821 6.830 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.253 -0.149 7.434 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.757 -1.497 8.485 1.00 0.00 H new ATOM 389 N PRO A 178 5.457 0.867 10.026 1.00 0.00 N ATOM 390 CA PRO A 178 4.748 1.926 10.752 1.00 0.00 C ATOM 391 C PRO A 178 5.230 2.079 12.190 1.00 0.00 C ATOM 392 O PRO A 178 4.744 1.400 13.095 1.00 0.00 O ATOM 393 CB PRO A 178 3.298 1.448 10.722 1.00 0.00 C ATOM 394 CG PRO A 178 3.189 0.684 9.451 1.00 0.00 C ATOM 395 CD PRO A 178 4.526 0.022 9.248 1.00 0.00 C ATOM 0 HA PRO A 178 4.905 2.906 10.302 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.068 0.821 11.584 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.602 2.287 10.743 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.392 -0.057 9.508 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.951 1.345 8.618 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.522 -1.007 9.609 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.801 -0.011 8.194 1.00 0.00 H new ATOM 403 N LEU A 179 6.188 2.978 12.395 1.00 0.00 N ATOM 404 CA LEU A 179 6.732 3.224 13.724 1.00 0.00 C ATOM 405 C LEU A 179 5.842 4.191 14.498 1.00 0.00 C ATOM 406 O LEU A 179 5.191 3.809 15.471 1.00 0.00 O ATOM 407 CB LEU A 179 8.154 3.783 13.624 1.00 0.00 C ATOM 408 CG LEU A 179 9.269 2.774 13.903 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.147 1.573 12.978 1.00 0.00 C ATOM 410 CD2 LEU A 179 10.632 3.432 13.752 1.00 0.00 C ATOM 0 H LEU A 179 6.603 3.547 11.657 1.00 0.00 H new ATOM 0 HA LEU A 179 6.764 2.276 14.261 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.297 4.192 12.624 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.252 4.612 14.325 1.00 0.00 H new ATOM 0 HG LEU A 179 9.169 2.425 14.931 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.949 0.866 13.192 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.184 1.088 13.137 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.221 1.903 11.942 1.00 0.00 H new ATOM 0 HD21 LEU A 179 11.414 2.700 13.954 1.00 0.00 H new ATOM 0 HD22 LEU A 179 10.743 3.810 12.736 1.00 0.00 H new ATOM 0 HD23 LEU A 179 10.717 4.258 14.458 1.00 0.00 H new ATOM 422 N ARG A 180 5.818 5.443 14.056 1.00 0.00 N ATOM 423 CA ARG A 180 5.006 6.469 14.700 1.00 0.00 C ATOM 424 C ARG A 180 3.598 6.489 14.115 1.00 0.00 C ATOM 425 O ARG A 180 2.881 7.486 14.228 1.00 0.00 O ATOM 426 CB ARG A 180 5.658 7.843 14.535 1.00 0.00 C ATOM 427 CG ARG A 180 5.733 8.311 13.090 1.00 0.00 C ATOM 428 CD ARG A 180 7.127 8.122 12.510 1.00 0.00 C ATOM 429 NE ARG A 180 7.165 7.062 11.505 1.00 0.00 N ATOM 430 CZ ARG A 180 8.163 6.894 10.641 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.205 7.717 10.652 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.120 5.903 9.761 1.00 0.00 N ATOM 0 H ARG A 180 6.353 5.773 13.252 1.00 0.00 H new ATOM 0 HA ARG A 180 4.938 6.233 15.762 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.097 8.574 15.117 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.665 7.810 14.950 1.00 0.00 H new ATOM 0 HG2 ARG A 180 5.011 7.757 12.490 1.00 0.00 H new ATOM 0 HG3 ARG A 180 5.455 9.363 13.033 1.00 0.00 H new ATOM 0 HD2 ARG A 180 7.463 9.057 12.063 1.00 0.00 H new ATOM 0 HD3 ARG A 180 7.824 7.884 13.313 1.00 0.00 H new ATOM 0 HE ARG A 180 6.380 6.412 11.463 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.243 8.483 11.325 1.00 0.00 H new ATOM 0 HH12 ARG A 180 9.967 7.584 9.987 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.321 5.269 9.746 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.885 5.775 9.099 1.00 0.00 H new HETATM 446 N HSL A 181 3.210 5.331 13.468 1.00 0.00 N HETATM 447 CA HSL A 181 1.905 5.188 12.857 1.00 0.00 C HETATM 448 C HSL A 181 1.093 4.068 13.493 1.00 0.00 C HETATM 449 O HSL A 181 1.040 3.774 14.664 1.00 0.00 O HETATM 450 CB HSL A 181 1.943 4.787 11.393 1.00 0.00 C HETATM 451 CG HSL A 181 0.663 3.976 11.260 1.00 0.00 C HETATM 452 OD HSL A 181 0.415 3.425 12.528 1.00 0.00 O HETATM 0 HG3 HSL A 181 -0.166 4.607 10.941 1.00 0.00 H new HETATM 0 HG2 HSL A 181 0.774 3.193 10.510 1.00 0.00 H new HETATM 0 HB3 HSL A 181 1.949 5.653 10.732 1.00 0.00 H new HETATM 0 HB2 HSL A 181 2.828 4.197 11.153 1.00 0.00 H new HETATM 0 HA HSL A 181 1.473 6.179 12.994 1.00 0.00 H new TER 459 HSL A 181