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= -0.209 X(o=-0.21,f=0) USER MOD Single : A 158 SER OG : rot 58:sc= -5.69! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -13.559 10.982 -8.409 1.00 0.00 N ATOM 2 CA PHE A 155 -12.602 10.304 -9.321 1.00 0.00 C ATOM 3 C PHE A 155 -12.014 9.054 -8.673 1.00 0.00 C ATOM 4 O PHE A 155 -11.986 8.933 -7.448 1.00 0.00 O ATOM 5 CB PHE A 155 -11.490 11.290 -9.676 1.00 0.00 C ATOM 6 CG PHE A 155 -11.061 11.218 -11.114 1.00 0.00 C ATOM 7 CD1 PHE A 155 -11.985 11.378 -12.134 1.00 0.00 C ATOM 8 CD2 PHE A 155 -9.736 10.988 -11.445 1.00 0.00 C ATOM 9 CE1 PHE A 155 -11.595 11.312 -13.458 1.00 0.00 C ATOM 10 CE2 PHE A 155 -9.338 10.922 -12.767 1.00 0.00 C ATOM 11 CZ PHE A 155 -10.269 11.084 -13.775 1.00 0.00 C ATOM 0 HA PHE A 155 -13.127 9.988 -10.223 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -11.829 12.302 -9.457 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -10.628 11.098 -9.038 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -13.022 11.556 -11.891 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -9.005 10.859 -10.661 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -12.325 11.438 -14.244 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -8.301 10.744 -13.012 1.00 0.00 H new ATOM 0 HZ PHE A 155 -9.961 11.033 -14.809 1.00 0.00 H new ATOM 23 N LEU A 156 -11.546 8.127 -9.502 1.00 0.00 N ATOM 24 CA LEU A 156 -10.962 6.888 -9.009 1.00 0.00 C ATOM 25 C LEU A 156 -9.580 7.136 -8.415 1.00 0.00 C ATOM 26 O LEU A 156 -8.813 7.956 -8.922 1.00 0.00 O ATOM 27 CB LEU A 156 -10.871 5.857 -10.138 1.00 0.00 C ATOM 28 CG LEU A 156 -9.835 6.169 -11.219 1.00 0.00 C ATOM 29 CD1 LEU A 156 -8.510 5.495 -10.899 1.00 0.00 C ATOM 30 CD2 LEU A 156 -10.341 5.731 -12.585 1.00 0.00 C ATOM 0 H LEU A 156 -11.560 8.212 -10.518 1.00 0.00 H new ATOM 0 HA LEU A 156 -11.609 6.498 -8.223 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -10.638 4.885 -9.703 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -11.850 5.770 -10.609 1.00 0.00 H new ATOM 0 HG LEU A 156 -9.675 7.247 -11.241 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -7.785 5.728 -11.679 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -8.140 5.857 -9.940 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -8.654 4.416 -10.848 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -9.591 5.961 -13.342 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -10.530 4.658 -12.576 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -11.265 6.260 -12.818 1.00 0.00 H new ATOM 42 N GLN A 157 -9.267 6.422 -7.339 1.00 0.00 N ATOM 43 CA GLN A 157 -7.977 6.561 -6.676 1.00 0.00 C ATOM 44 C GLN A 157 -7.787 5.468 -5.627 1.00 0.00 C ATOM 45 O GLN A 157 -7.853 5.733 -4.428 1.00 0.00 O ATOM 46 CB GLN A 157 -7.860 7.943 -6.025 1.00 0.00 C ATOM 47 CG GLN A 157 -6.896 8.874 -6.743 1.00 0.00 C ATOM 48 CD GLN A 157 -7.060 10.320 -6.322 1.00 0.00 C ATOM 49 OE1 GLN A 157 -7.019 11.229 -7.153 1.00 0.00 O ATOM 50 NE2 GLN A 157 -7.247 10.542 -5.027 1.00 0.00 N ATOM 0 H GLN A 157 -9.891 5.740 -6.907 1.00 0.00 H new ATOM 0 HA GLN A 157 -7.194 6.457 -7.427 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -8.846 8.407 -5.996 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -7.534 7.822 -4.992 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -5.873 8.555 -6.544 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -7.052 8.793 -7.819 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -7.274 9.759 -4.374 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -7.364 11.496 -4.685 1.00 0.00 H new ATOM 59 N SER A 158 -7.551 4.242 -6.100 1.00 0.00 N ATOM 60 CA SER A 158 -7.344 3.074 -5.239 1.00 0.00 C ATOM 61 C SER A 158 -8.553 2.785 -4.368 1.00 0.00 C ATOM 62 O SER A 158 -9.147 1.708 -4.428 1.00 0.00 O ATOM 63 CB SER A 158 -6.089 3.240 -4.375 1.00 0.00 C ATOM 64 OG SER A 158 -5.854 4.596 -4.047 1.00 0.00 O ATOM 0 H SER A 158 -7.498 4.030 -7.096 1.00 0.00 H new ATOM 0 HA SER A 158 -7.202 2.218 -5.898 1.00 0.00 H new ATOM 0 HB2 SER A 158 -6.198 2.658 -3.460 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.226 2.840 -4.907 1.00 0.00 H new ATOM 0 HG SER A 158 -6.636 4.961 -3.583 1.00 0.00 H new ATOM 70 N ASP A 159 -8.893 3.754 -3.563 1.00 0.00 N ATOM 71 CA ASP A 159 -10.013 3.664 -2.647 1.00 0.00 C ATOM 72 C ASP A 159 -10.490 5.056 -2.254 1.00 0.00 C ATOM 73 O ASP A 159 -11.676 5.268 -2.000 1.00 0.00 O ATOM 74 CB ASP A 159 -9.595 2.889 -1.404 1.00 0.00 C ATOM 75 CG ASP A 159 -8.298 3.405 -0.815 1.00 0.00 C ATOM 76 OD1 ASP A 159 -8.242 4.601 -0.459 1.00 0.00 O ATOM 77 OD2 ASP A 159 -7.338 2.614 -0.710 1.00 0.00 O ATOM 0 H ASP A 159 -8.397 4.644 -3.519 1.00 0.00 H new ATOM 0 HA ASP A 159 -10.833 3.142 -3.141 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -10.384 2.955 -0.655 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -9.483 1.835 -1.656 1.00 0.00 H new ATOM 82 N VAL A 160 -9.555 6.005 -2.209 1.00 0.00 N ATOM 83 CA VAL A 160 -9.869 7.387 -1.848 1.00 0.00 C ATOM 84 C VAL A 160 -9.975 7.545 -0.329 1.00 0.00 C ATOM 85 O VAL A 160 -9.339 8.418 0.259 1.00 0.00 O ATOM 86 CB VAL A 160 -11.164 7.887 -2.552 1.00 0.00 C ATOM 87 CG1 VAL A 160 -12.324 8.062 -1.577 1.00 0.00 C ATOM 88 CG2 VAL A 160 -10.895 9.186 -3.296 1.00 0.00 C ATOM 0 H VAL A 160 -8.570 5.841 -2.419 1.00 0.00 H new ATOM 0 HA VAL A 160 -9.047 8.010 -2.199 1.00 0.00 H new ATOM 0 HB VAL A 160 -11.459 7.119 -3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -13.204 8.412 -2.117 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -12.547 7.107 -1.101 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -12.052 8.792 -0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -11.810 9.523 -3.783 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -10.558 9.946 -2.591 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -10.123 9.021 -4.048 1.00 0.00 H new ATOM 98 N PHE A 161 -10.777 6.686 0.300 1.00 0.00 N ATOM 99 CA PHE A 161 -10.967 6.716 1.748 1.00 0.00 C ATOM 100 C PHE A 161 -9.779 6.101 2.488 1.00 0.00 C ATOM 101 O PHE A 161 -9.906 5.700 3.645 1.00 0.00 O ATOM 102 CB PHE A 161 -12.254 5.980 2.132 1.00 0.00 C ATOM 103 CG PHE A 161 -13.518 6.652 1.657 1.00 0.00 C ATOM 104 CD1 PHE A 161 -13.504 7.957 1.180 1.00 0.00 C ATOM 105 CD2 PHE A 161 -14.725 5.971 1.691 1.00 0.00 C ATOM 106 CE1 PHE A 161 -14.668 8.564 0.748 1.00 0.00 C ATOM 107 CE2 PHE A 161 -15.891 6.575 1.260 1.00 0.00 C ATOM 108 CZ PHE A 161 -15.862 7.872 0.788 1.00 0.00 C ATOM 0 H PHE A 161 -11.308 5.957 -0.175 1.00 0.00 H new ATOM 0 HA PHE A 161 -11.044 7.762 2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -12.217 4.970 1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -12.293 5.883 3.217 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -12.573 8.503 1.146 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -14.755 4.956 2.059 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -14.644 9.579 0.379 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -16.824 6.033 1.292 1.00 0.00 H new ATOM 0 HZ PHE A 161 -16.772 8.345 0.450 1.00 0.00 H new ATOM 118 N PHE A 162 -8.629 6.024 1.822 1.00 0.00 N ATOM 119 CA PHE A 162 -7.430 5.452 2.425 1.00 0.00 C ATOM 120 C PHE A 162 -6.170 5.814 1.637 1.00 0.00 C ATOM 121 O PHE A 162 -5.059 5.497 2.060 1.00 0.00 O ATOM 122 CB PHE A 162 -7.547 3.931 2.512 1.00 0.00 C ATOM 123 CG PHE A 162 -8.487 3.454 3.582 1.00 0.00 C ATOM 124 CD1 PHE A 162 -8.244 3.743 4.916 1.00 0.00 C ATOM 125 CD2 PHE A 162 -9.614 2.718 3.254 1.00 0.00 C ATOM 126 CE1 PHE A 162 -9.109 3.306 5.902 1.00 0.00 C ATOM 127 CE2 PHE A 162 -10.483 2.279 4.235 1.00 0.00 C ATOM 128 CZ PHE A 162 -10.229 2.573 5.561 1.00 0.00 C ATOM 0 H PHE A 162 -8.503 6.351 0.864 1.00 0.00 H new ATOM 0 HA PHE A 162 -7.344 5.873 3.427 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -7.883 3.546 1.549 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -6.559 3.510 2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -7.370 4.316 5.188 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -9.816 2.484 2.219 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -8.909 3.538 6.938 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -11.359 1.707 3.966 1.00 0.00 H new ATOM 0 HZ PHE A 162 -10.905 2.230 6.330 1.00 0.00 H new ATOM 138 N LEU A 163 -6.336 6.494 0.502 1.00 0.00 N ATOM 139 CA LEU A 163 -5.198 6.902 -0.304 1.00 0.00 C ATOM 140 C LEU A 163 -4.364 7.895 0.487 1.00 0.00 C ATOM 141 O LEU A 163 -3.135 7.847 0.482 1.00 0.00 O ATOM 142 CB LEU A 163 -5.675 7.534 -1.612 1.00 0.00 C ATOM 143 CG LEU A 163 -4.666 7.512 -2.764 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.648 8.632 -2.608 1.00 0.00 C ATOM 145 CD2 LEU A 163 -3.970 6.160 -2.853 1.00 0.00 C ATOM 0 H LEU A 163 -7.243 6.770 0.127 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.592 6.030 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -6.579 7.019 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.952 8.570 -1.415 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.212 7.672 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -2.940 8.599 -3.436 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.162 9.593 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -3.111 8.508 -1.667 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -3.259 6.171 -3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -3.441 5.961 -1.921 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -4.712 5.379 -3.023 1.00 0.00 H new ATOM 157 N PHE A 164 -5.061 8.777 1.191 1.00 0.00 N ATOM 158 CA PHE A 164 -4.417 9.778 2.029 1.00 0.00 C ATOM 159 C PHE A 164 -3.407 10.609 1.241 1.00 0.00 C ATOM 160 O PHE A 164 -2.329 10.927 1.743 1.00 0.00 O ATOM 161 CB PHE A 164 -3.730 9.091 3.212 1.00 0.00 C ATOM 162 CG PHE A 164 -3.930 9.801 4.521 1.00 0.00 C ATOM 163 CD1 PHE A 164 -3.825 11.181 4.600 1.00 0.00 C ATOM 164 CD2 PHE A 164 -4.224 9.087 5.673 1.00 0.00 C ATOM 165 CE1 PHE A 164 -4.011 11.835 5.804 1.00 0.00 C ATOM 166 CE2 PHE A 164 -4.409 9.736 6.879 1.00 0.00 C ATOM 167 CZ PHE A 164 -4.302 11.113 6.944 1.00 0.00 C ATOM 0 H PHE A 164 -6.080 8.819 1.197 1.00 0.00 H new ATOM 0 HA PHE A 164 -5.185 10.459 2.396 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -4.109 8.073 3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -2.662 9.018 3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -3.596 11.751 3.712 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -4.309 8.011 5.627 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -3.929 12.911 5.853 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -4.637 9.169 7.769 1.00 0.00 H new ATOM 0 HZ PHE A 164 -4.446 11.623 7.885 1.00 0.00 H new ATOM 177 N LEU A 165 -3.766 10.956 0.002 1.00 0.00 N ATOM 178 CA LEU A 165 -2.900 11.755 -0.873 1.00 0.00 C ATOM 179 C LEU A 165 -1.896 10.881 -1.612 1.00 0.00 C ATOM 180 O LEU A 165 -1.441 11.231 -2.701 1.00 0.00 O ATOM 181 CB LEU A 165 -2.142 12.825 -0.081 1.00 0.00 C ATOM 182 CG LEU A 165 -2.067 14.196 -0.755 1.00 0.00 C ATOM 183 CD1 LEU A 165 -3.460 14.781 -0.931 1.00 0.00 C ATOM 184 CD2 LEU A 165 -1.189 15.140 0.053 1.00 0.00 C ATOM 0 H LEU A 165 -4.657 10.694 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 165 -3.552 12.241 -1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.619 12.941 0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.128 12.470 0.101 1.00 0.00 H new ATOM 0 HG LEU A 165 -1.620 14.071 -1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -3.387 15.756 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -4.059 14.114 -1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -3.934 14.892 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -1.147 16.111 -0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -1.607 15.260 1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -0.183 14.727 0.127 1.00 0.00 H new ATOM 196 N LEU A 166 -1.537 9.757 -1.008 1.00 0.00 N ATOM 197 CA LEU A 166 -0.568 8.855 -1.603 1.00 0.00 C ATOM 198 C LEU A 166 -0.698 7.461 -0.988 1.00 0.00 C ATOM 199 O LEU A 166 -0.745 7.317 0.234 1.00 0.00 O ATOM 200 CB LEU A 166 0.840 9.435 -1.407 1.00 0.00 C ATOM 201 CG LEU A 166 1.837 8.565 -0.631 1.00 0.00 C ATOM 202 CD1 LEU A 166 3.263 9.000 -0.925 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.555 8.633 0.862 1.00 0.00 C ATOM 0 H LEU A 166 -1.903 9.450 -0.107 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.755 8.755 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.263 9.644 -2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.747 10.390 -0.890 1.00 0.00 H new ATOM 0 HG LEU A 166 1.718 7.531 -0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 166 3.957 8.372 -0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 166 3.461 8.900 -1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 166 3.395 10.040 -0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.272 8.010 1.396 1.00 0.00 H new ATOM 0 HD22 LEU A 166 1.646 9.664 1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.545 8.274 1.058 1.00 0.00 H new ATOM 215 N PRO A 167 -0.764 6.412 -1.826 1.00 0.00 N ATOM 216 CA PRO A 167 -0.899 5.033 -1.347 1.00 0.00 C ATOM 217 C PRO A 167 0.258 4.614 -0.443 1.00 0.00 C ATOM 218 O PRO A 167 1.412 4.588 -0.874 1.00 0.00 O ATOM 219 CB PRO A 167 -0.904 4.194 -2.633 1.00 0.00 C ATOM 220 CG PRO A 167 -0.334 5.085 -3.684 1.00 0.00 C ATOM 221 CD PRO A 167 -0.722 6.481 -3.295 1.00 0.00 C ATOM 0 HA PRO A 167 -1.796 4.906 -0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -0.306 3.291 -2.516 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.914 3.876 -2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 167 0.750 4.982 -3.738 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -0.728 4.830 -4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.004 7.215 -3.645 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.688 6.764 -3.714 1.00 0.00 H new ATOM 229 N PRO A 168 -0.032 4.274 0.827 1.00 0.00 N ATOM 230 CA PRO A 168 0.995 3.853 1.784 1.00 0.00 C ATOM 231 C PRO A 168 1.692 2.573 1.345 1.00 0.00 C ATOM 232 O PRO A 168 1.368 1.480 1.813 1.00 0.00 O ATOM 233 CB PRO A 168 0.217 3.623 3.084 1.00 0.00 C ATOM 234 CG PRO A 168 -1.198 3.433 2.660 1.00 0.00 C ATOM 235 CD PRO A 168 -1.375 4.271 1.427 1.00 0.00 C ATOM 0 HA PRO A 168 1.787 4.596 1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.590 2.748 3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.316 4.474 3.758 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.406 2.383 2.452 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.886 3.744 3.446 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -2.116 3.843 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.710 5.279 1.670 1.00 0.00 H new ATOM 243 N ILE A 169 2.652 2.719 0.441 1.00 0.00 N ATOM 244 CA ILE A 169 3.405 1.581 -0.071 1.00 0.00 C ATOM 245 C ILE A 169 4.395 1.078 0.972 1.00 0.00 C ATOM 246 O ILE A 169 4.656 -0.118 1.076 1.00 0.00 O ATOM 247 CB ILE A 169 4.166 1.962 -1.361 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.328 0.739 -2.263 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.523 2.579 -1.041 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.040 1.039 -3.565 1.00 0.00 C ATOM 0 H ILE A 169 2.928 3.618 0.046 1.00 0.00 H new ATOM 0 HA ILE A 169 2.693 0.788 -0.300 1.00 0.00 H new ATOM 0 HB ILE A 169 3.578 2.711 -1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.882 -0.029 -1.724 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.343 0.327 -2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.034 2.836 -1.969 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.381 3.479 -0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.125 1.863 -0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.120 0.126 -4.155 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.476 1.785 -4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.038 1.423 -3.354 1.00 0.00 H new ATOM 262 N ILE A 170 4.936 2.017 1.733 1.00 0.00 N ATOM 263 CA ILE A 170 5.905 1.712 2.778 1.00 0.00 C ATOM 264 C ILE A 170 5.237 1.018 3.958 1.00 0.00 C ATOM 265 O ILE A 170 5.763 0.042 4.494 1.00 0.00 O ATOM 266 CB ILE A 170 6.608 2.991 3.274 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.027 3.873 2.091 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.815 2.637 4.131 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.753 3.124 0.993 1.00 0.00 C ATOM 0 H ILE A 170 4.718 3.009 1.645 1.00 0.00 H new ATOM 0 HA ILE A 170 6.647 1.043 2.343 1.00 0.00 H new ATOM 0 HB ILE A 170 5.903 3.554 3.886 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.139 4.344 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.670 4.674 2.457 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.299 3.552 4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.491 2.054 4.993 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.520 2.051 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.016 3.816 0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.660 2.675 1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.106 2.341 0.598 1.00 0.00 H new ATOM 281 N LEU A 171 4.066 1.509 4.349 1.00 0.00 N ATOM 282 CA LEU A 171 3.327 0.908 5.449 1.00 0.00 C ATOM 283 C LEU A 171 2.882 -0.490 5.039 1.00 0.00 C ATOM 284 O LEU A 171 3.163 -1.474 5.721 1.00 0.00 O ATOM 285 CB LEU A 171 2.119 1.785 5.824 1.00 0.00 C ATOM 286 CG LEU A 171 0.804 1.041 6.080 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.951 0.078 7.248 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.324 2.029 6.341 1.00 0.00 C ATOM 0 H LEU A 171 3.612 2.317 3.923 1.00 0.00 H new ATOM 0 HA LEU A 171 3.967 0.835 6.328 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.372 2.354 6.719 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.956 2.506 5.023 1.00 0.00 H new ATOM 0 HG LEU A 171 0.558 0.463 5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.006 -0.440 7.413 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.730 -0.650 7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.222 0.634 8.146 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.251 1.484 6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.083 2.634 7.215 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.447 2.678 5.474 1.00 0.00 H new ATOM 300 N ASP A 172 2.206 -0.560 3.898 1.00 0.00 N ATOM 301 CA ASP A 172 1.736 -1.826 3.354 1.00 0.00 C ATOM 302 C ASP A 172 2.891 -2.626 2.748 1.00 0.00 C ATOM 303 O ASP A 172 2.688 -3.731 2.245 1.00 0.00 O ATOM 304 CB ASP A 172 0.660 -1.580 2.295 1.00 0.00 C ATOM 305 CG ASP A 172 -0.486 -0.737 2.820 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.991 -1.043 3.922 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.879 0.227 2.131 1.00 0.00 O ATOM 0 H ASP A 172 1.970 0.253 3.329 1.00 0.00 H new ATOM 0 HA ASP A 172 1.308 -2.406 4.171 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.108 -1.084 1.434 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.273 -2.537 1.945 1.00 0.00 H new ATOM 312 N ALA A 173 4.105 -2.071 2.802 1.00 0.00 N ATOM 313 CA ALA A 173 5.273 -2.751 2.259 1.00 0.00 C ATOM 314 C ALA A 173 5.664 -3.910 3.165 1.00 0.00 C ATOM 315 O ALA A 173 5.646 -5.072 2.757 1.00 0.00 O ATOM 316 CB ALA A 173 6.439 -1.783 2.109 1.00 0.00 C ATOM 0 H ALA A 173 4.299 -1.158 3.214 1.00 0.00 H new ATOM 0 HA ALA A 173 5.022 -3.138 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.301 -2.312 1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.157 -0.975 1.434 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.695 -1.368 3.084 1.00 0.00 H new ATOM 322 N GLY A 174 5.994 -3.579 4.407 1.00 0.00 N ATOM 323 CA GLY A 174 6.362 -4.589 5.379 1.00 0.00 C ATOM 324 C GLY A 174 5.296 -4.748 6.446 1.00 0.00 C ATOM 325 O GLY A 174 5.243 -5.766 7.138 1.00 0.00 O ATOM 0 H GLY A 174 6.013 -2.622 4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.518 -5.542 4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.309 -4.318 5.846 1.00 0.00 H new ATOM 329 N TYR A 175 4.437 -3.733 6.572 1.00 0.00 N ATOM 330 CA TYR A 175 3.348 -3.737 7.549 1.00 0.00 C ATOM 331 C TYR A 175 3.841 -3.393 8.957 1.00 0.00 C ATOM 332 O TYR A 175 3.099 -2.821 9.755 1.00 0.00 O ATOM 333 CB TYR A 175 2.636 -5.094 7.563 1.00 0.00 C ATOM 334 CG TYR A 175 1.130 -4.989 7.638 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.411 -4.315 6.659 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.427 -5.564 8.689 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.966 -4.218 6.725 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.950 -5.472 8.762 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.641 -4.798 7.777 1.00 0.00 C ATOM 340 OH TYR A 175 -3.013 -4.705 7.846 1.00 0.00 O ATOM 0 H TYR A 175 4.477 -2.889 6.001 1.00 0.00 H new ATOM 0 HA TYR A 175 2.642 -2.965 7.243 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.909 -5.647 6.664 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.994 -5.673 8.414 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.937 -3.859 5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.966 -6.092 9.462 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.510 -3.690 5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.482 -5.925 9.586 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.332 -5.168 8.648 1.00 0.00 H new ATOM 350 N PHE A 176 5.091 -3.733 9.259 1.00 0.00 N ATOM 351 CA PHE A 176 5.661 -3.445 10.571 1.00 0.00 C ATOM 352 C PHE A 176 6.434 -2.124 10.548 1.00 0.00 C ATOM 353 O PHE A 176 6.981 -1.697 11.565 1.00 0.00 O ATOM 354 CB PHE A 176 6.562 -4.608 11.022 1.00 0.00 C ATOM 355 CG PHE A 176 7.991 -4.222 11.300 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.846 -3.885 10.262 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.475 -4.198 12.598 1.00 0.00 C ATOM 358 CE1 PHE A 176 10.158 -3.532 10.514 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.787 -3.845 12.856 1.00 0.00 C ATOM 360 CZ PHE A 176 10.629 -3.511 11.813 1.00 0.00 C ATOM 0 H PHE A 176 5.726 -4.206 8.616 1.00 0.00 H new ATOM 0 HA PHE A 176 4.849 -3.340 11.291 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.137 -5.051 11.923 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.551 -5.379 10.252 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.483 -3.899 9.245 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.821 -4.458 13.417 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.815 -3.273 9.697 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.153 -3.830 13.872 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.654 -3.234 12.012 1.00 0.00 H new ATOM 370 N LEU A 177 6.471 -1.481 9.384 1.00 0.00 N ATOM 371 CA LEU A 177 7.170 -0.212 9.230 1.00 0.00 C ATOM 372 C LEU A 177 6.598 0.850 10.169 1.00 0.00 C ATOM 373 O LEU A 177 7.346 1.550 10.849 1.00 0.00 O ATOM 374 CB LEU A 177 7.082 0.264 7.778 1.00 0.00 C ATOM 375 CG LEU A 177 8.216 -0.209 6.864 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.364 0.788 6.877 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.706 -1.594 7.272 1.00 0.00 C ATOM 0 H LEU A 177 6.023 -1.820 8.533 1.00 0.00 H new ATOM 0 HA LEU A 177 8.217 -0.367 9.493 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.135 -0.075 7.359 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.062 1.354 7.771 1.00 0.00 H new ATOM 0 HG LEU A 177 7.825 -0.274 5.849 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.160 0.435 6.222 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.008 1.757 6.526 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.747 0.888 7.892 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.511 -1.906 6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.074 -1.562 8.297 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.883 -2.306 7.204 1.00 0.00 H new ATOM 389 N PRO A 178 5.257 0.988 10.217 1.00 0.00 N ATOM 390 CA PRO A 178 4.592 1.974 11.079 1.00 0.00 C ATOM 391 C PRO A 178 4.809 1.689 12.563 1.00 0.00 C ATOM 392 O PRO A 178 3.877 1.321 13.279 1.00 0.00 O ATOM 393 CB PRO A 178 3.105 1.833 10.719 1.00 0.00 C ATOM 394 CG PRO A 178 3.080 1.098 9.423 1.00 0.00 C ATOM 395 CD PRO A 178 4.285 0.205 9.440 1.00 0.00 C ATOM 0 HA PRO A 178 4.986 2.978 10.920 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.564 1.286 11.491 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.629 2.809 10.626 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.164 0.517 9.320 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.116 1.789 8.580 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.071 -0.755 9.909 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.647 -0.006 8.434 1.00 0.00 H new ATOM 403 N LEU A 179 6.044 1.865 13.021 1.00 0.00 N ATOM 404 CA LEU A 179 6.379 1.631 14.421 1.00 0.00 C ATOM 405 C LEU A 179 6.591 2.951 15.153 1.00 0.00 C ATOM 406 O LEU A 179 6.012 3.183 16.216 1.00 0.00 O ATOM 407 CB LEU A 179 7.635 0.761 14.528 1.00 0.00 C ATOM 408 CG LEU A 179 7.375 -0.713 14.842 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.549 -1.570 14.393 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.112 -0.903 16.328 1.00 0.00 C ATOM 0 H LEU A 179 6.828 2.168 12.444 1.00 0.00 H new ATOM 0 HA LEU A 179 5.546 1.107 14.889 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.185 0.825 13.589 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.280 1.174 15.304 1.00 0.00 H new ATOM 0 HG LEU A 179 6.489 -1.031 14.293 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.346 -2.616 14.625 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.692 -1.458 13.318 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.452 -1.252 14.914 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.929 -1.958 16.533 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.979 -0.568 16.897 1.00 0.00 H new ATOM 0 HD23 LEU A 179 6.239 -0.320 16.620 1.00 0.00 H new ATOM 422 N ARG A 180 7.419 3.815 14.577 1.00 0.00 N ATOM 423 CA ARG A 180 7.703 5.115 15.173 1.00 0.00 C ATOM 424 C ARG A 180 6.683 6.154 14.717 1.00 0.00 C ATOM 425 O ARG A 180 6.843 7.348 14.971 1.00 0.00 O ATOM 426 CB ARG A 180 9.117 5.572 14.805 1.00 0.00 C ATOM 427 CG ARG A 180 9.308 5.824 13.317 1.00 0.00 C ATOM 428 CD ARG A 180 9.827 4.586 12.601 1.00 0.00 C ATOM 429 NE ARG A 180 8.856 4.062 11.644 1.00 0.00 N ATOM 430 CZ ARG A 180 8.461 4.716 10.554 1.00 0.00 C ATOM 431 NH1 ARG A 180 8.952 5.918 10.279 1.00 0.00 N ATOM 432 NH2 ARG A 180 7.574 4.166 9.735 1.00 0.00 N ATOM 0 H ARG A 180 7.905 3.639 13.698 1.00 0.00 H new ATOM 0 HA ARG A 180 7.634 5.015 16.256 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.348 6.486 15.352 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.831 4.816 15.131 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.360 6.130 12.875 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.007 6.648 13.174 1.00 0.00 H new ATOM 0 HD2 ARG A 180 10.754 4.829 12.081 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.066 3.816 13.335 1.00 0.00 H new ATOM 0 HE ARG A 180 8.457 3.140 11.821 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.635 6.345 10.904 1.00 0.00 H new ATOM 0 HH12 ARG A 180 8.646 6.415 9.442 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.195 3.242 9.941 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.271 4.667 8.900 1.00 0.00 H new HETATM 446 N HSL A 181 5.602 5.652 14.016 1.00 0.00 N HETATM 447 CA HSL A 181 4.544 6.505 13.512 1.00 0.00 C HETATM 448 C HSL A 181 3.191 6.168 14.124 1.00 0.00 C HETATM 449 O HSL A 181 2.960 5.870 15.272 1.00 0.00 O HETATM 450 CB HSL A 181 4.290 6.360 12.021 1.00 0.00 C HETATM 451 CG HSL A 181 2.794 6.615 11.926 1.00 0.00 C HETATM 452 OD HSL A 181 2.250 6.251 13.169 1.00 0.00 O HETATM 0 HG3 HSL A 181 2.592 7.663 11.706 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.350 6.029 11.121 1.00 0.00 H new HETATM 0 HB3 HSL A 181 4.864 7.080 11.438 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.558 5.368 11.656 1.00 0.00 H new HETATM 0 HA HSL A 181 4.903 7.502 13.767 1.00 0.00 H new TER 459 HSL A 181