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= -0.436 X(o=-0.44,f=-0.75) USER MOD Single : A 158 SER OG : rot 180:sc= 0.0472 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.887 17.493 -10.950 1.00 0.00 N ATOM 2 CA PHE A 155 -3.168 16.445 -11.966 1.00 0.00 C ATOM 3 C PHE A 155 -3.033 15.049 -11.374 1.00 0.00 C ATOM 4 O PHE A 155 -2.003 14.703 -10.792 1.00 0.00 O ATOM 5 CB PHE A 155 -2.196 16.617 -13.133 1.00 0.00 C ATOM 6 CG PHE A 155 -0.771 16.823 -12.702 1.00 0.00 C ATOM 7 CD1 PHE A 155 -0.348 18.057 -12.233 1.00 0.00 C ATOM 8 CD2 PHE A 155 0.144 15.785 -12.768 1.00 0.00 C ATOM 9 CE1 PHE A 155 0.962 18.251 -11.836 1.00 0.00 C ATOM 10 CE2 PHE A 155 1.455 15.974 -12.372 1.00 0.00 C ATOM 11 CZ PHE A 155 1.864 17.207 -11.906 1.00 0.00 C ATOM 0 HA PHE A 155 -4.195 16.557 -12.313 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -2.250 15.736 -13.773 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -2.512 17.469 -13.736 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -1.050 18.876 -12.177 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -0.170 14.818 -13.133 1.00 0.00 H new ATOM 0 HE1 PHE A 155 1.280 19.217 -11.472 1.00 0.00 H new ATOM 0 HE2 PHE A 155 2.159 15.157 -12.427 1.00 0.00 H new ATOM 0 HZ PHE A 155 2.888 17.356 -11.596 1.00 0.00 H new ATOM 23 N LEU A 156 -4.082 14.254 -11.528 1.00 0.00 N ATOM 24 CA LEU A 156 -4.096 12.895 -11.014 1.00 0.00 C ATOM 25 C LEU A 156 -3.237 11.978 -11.879 1.00 0.00 C ATOM 26 O LEU A 156 -3.604 11.654 -13.008 1.00 0.00 O ATOM 27 CB LEU A 156 -5.531 12.370 -10.968 1.00 0.00 C ATOM 28 CG LEU A 156 -6.535 13.281 -10.259 1.00 0.00 C ATOM 29 CD1 LEU A 156 -7.891 12.600 -10.156 1.00 0.00 C ATOM 30 CD2 LEU A 156 -6.024 13.671 -8.879 1.00 0.00 C ATOM 0 H LEU A 156 -4.939 14.530 -12.008 1.00 0.00 H new ATOM 0 HA LEU A 156 -3.682 12.905 -10.006 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -5.873 12.204 -11.990 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -5.530 11.400 -10.471 1.00 0.00 H new ATOM 0 HG LEU A 156 -6.651 14.190 -10.849 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -8.593 13.262 -9.649 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -8.262 12.375 -11.156 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -7.791 11.674 -9.589 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -6.752 14.319 -8.391 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -5.877 12.773 -8.278 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -5.076 14.200 -8.978 1.00 0.00 H new ATOM 42 N GLN A 157 -2.091 11.562 -11.346 1.00 0.00 N ATOM 43 CA GLN A 157 -1.192 10.681 -12.084 1.00 0.00 C ATOM 44 C GLN A 157 -0.072 10.153 -11.194 1.00 0.00 C ATOM 45 O GLN A 157 0.126 8.944 -11.087 1.00 0.00 O ATOM 46 CB GLN A 157 -0.603 11.416 -13.289 1.00 0.00 C ATOM 47 CG GLN A 157 0.321 10.555 -14.136 1.00 0.00 C ATOM 48 CD GLN A 157 -0.330 9.258 -14.577 1.00 0.00 C ATOM 49 OE1 GLN A 157 -0.494 8.333 -13.783 1.00 0.00 O ATOM 50 NE2 GLN A 157 -0.703 9.186 -15.848 1.00 0.00 N ATOM 0 H GLN A 157 -1.765 11.818 -10.414 1.00 0.00 H new ATOM 0 HA GLN A 157 -1.774 9.828 -12.433 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -1.417 11.783 -13.914 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -0.052 12.289 -12.938 1.00 0.00 H new ATOM 0 HG2 GLN A 157 0.631 11.119 -15.016 1.00 0.00 H new ATOM 0 HG3 GLN A 157 1.223 10.329 -13.568 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -0.547 9.978 -16.471 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -1.146 8.338 -16.202 1.00 0.00 H new ATOM 59 N SER A 158 0.662 11.061 -10.563 1.00 0.00 N ATOM 60 CA SER A 158 1.761 10.673 -9.688 1.00 0.00 C ATOM 61 C SER A 158 1.237 10.120 -8.366 1.00 0.00 C ATOM 62 O SER A 158 1.544 10.645 -7.297 1.00 0.00 O ATOM 63 CB SER A 158 2.679 11.870 -9.429 1.00 0.00 C ATOM 64 OG SER A 158 2.575 12.825 -10.470 1.00 0.00 O ATOM 0 H SER A 158 0.517 12.068 -10.640 1.00 0.00 H new ATOM 0 HA SER A 158 2.330 9.888 -10.186 1.00 0.00 H new ATOM 0 HB2 SER A 158 2.418 12.334 -8.478 1.00 0.00 H new ATOM 0 HB3 SER A 158 3.711 11.530 -9.345 1.00 0.00 H new ATOM 0 HG SER A 158 3.169 13.581 -10.281 1.00 0.00 H new ATOM 70 N ASP A 159 0.441 9.054 -8.445 1.00 0.00 N ATOM 71 CA ASP A 159 -0.131 8.425 -7.254 1.00 0.00 C ATOM 72 C ASP A 159 -1.243 9.282 -6.648 1.00 0.00 C ATOM 73 O ASP A 159 -2.322 8.780 -6.339 1.00 0.00 O ATOM 74 CB ASP A 159 0.960 8.167 -6.210 1.00 0.00 C ATOM 75 CG ASP A 159 0.955 6.737 -5.709 1.00 0.00 C ATOM 76 OD1 ASP A 159 1.228 5.824 -6.517 1.00 0.00 O ATOM 77 OD2 ASP A 159 0.677 6.527 -4.509 1.00 0.00 O ATOM 0 H ASP A 159 0.177 8.607 -9.323 1.00 0.00 H new ATOM 0 HA ASP A 159 -0.566 7.473 -7.560 1.00 0.00 H new ATOM 0 HB2 ASP A 159 1.934 8.394 -6.643 1.00 0.00 H new ATOM 0 HB3 ASP A 159 0.820 8.845 -5.368 1.00 0.00 H new ATOM 82 N VAL A 160 -0.965 10.575 -6.478 1.00 0.00 N ATOM 83 CA VAL A 160 -1.922 11.516 -5.909 1.00 0.00 C ATOM 84 C VAL A 160 -1.999 11.373 -4.395 1.00 0.00 C ATOM 85 O VAL A 160 -1.700 12.315 -3.665 1.00 0.00 O ATOM 86 CB VAL A 160 -3.324 11.343 -6.521 1.00 0.00 C ATOM 87 CG1 VAL A 160 -4.307 12.337 -5.918 1.00 0.00 C ATOM 88 CG2 VAL A 160 -3.264 11.494 -8.032 1.00 0.00 C ATOM 0 H VAL A 160 -0.071 10.996 -6.731 1.00 0.00 H new ATOM 0 HA VAL A 160 -1.564 12.517 -6.151 1.00 0.00 H new ATOM 0 HB VAL A 160 -3.678 10.339 -6.288 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -5.290 12.194 -6.367 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -4.373 12.177 -4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -3.963 13.353 -6.113 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -4.263 11.369 -8.450 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -2.887 12.485 -8.284 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -2.599 10.736 -8.447 1.00 0.00 H new ATOM 98 N PHE A 161 -2.387 10.188 -3.928 1.00 0.00 N ATOM 99 CA PHE A 161 -2.488 9.931 -2.489 1.00 0.00 C ATOM 100 C PHE A 161 -1.110 10.026 -1.842 1.00 0.00 C ATOM 101 O PHE A 161 -0.980 10.283 -0.646 1.00 0.00 O ATOM 102 CB PHE A 161 -3.094 8.549 -2.222 1.00 0.00 C ATOM 103 CG PHE A 161 -4.123 8.127 -3.233 1.00 0.00 C ATOM 104 CD1 PHE A 161 -5.306 8.834 -3.375 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.904 7.024 -4.042 1.00 0.00 C ATOM 106 CE1 PHE A 161 -6.252 8.448 -4.306 1.00 0.00 C ATOM 107 CE2 PHE A 161 -4.846 6.633 -4.974 1.00 0.00 C ATOM 108 CZ PHE A 161 -6.021 7.346 -5.107 1.00 0.00 C ATOM 0 H PHE A 161 -2.635 9.394 -4.519 1.00 0.00 H new ATOM 0 HA PHE A 161 -3.143 10.685 -2.053 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -2.293 7.810 -2.204 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -3.551 8.549 -1.232 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -5.491 9.696 -2.751 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -2.986 6.463 -3.943 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -7.171 9.007 -4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -4.664 5.771 -5.598 1.00 0.00 H new ATOM 0 HZ PHE A 161 -6.758 7.043 -5.836 1.00 0.00 H new ATOM 118 N PHE A 162 -0.086 9.835 -2.661 1.00 0.00 N ATOM 119 CA PHE A 162 1.298 9.914 -2.219 1.00 0.00 C ATOM 120 C PHE A 162 1.635 11.346 -1.843 1.00 0.00 C ATOM 121 O PHE A 162 1.960 11.651 -0.695 1.00 0.00 O ATOM 122 CB PHE A 162 2.191 9.464 -3.360 1.00 0.00 C ATOM 123 CG PHE A 162 3.651 9.382 -3.015 1.00 0.00 C ATOM 124 CD1 PHE A 162 4.387 10.531 -2.773 1.00 0.00 C ATOM 125 CD2 PHE A 162 4.290 8.154 -2.940 1.00 0.00 C ATOM 126 CE1 PHE A 162 5.732 10.457 -2.464 1.00 0.00 C ATOM 127 CE2 PHE A 162 5.635 8.074 -2.630 1.00 0.00 C ATOM 128 CZ PHE A 162 6.357 9.227 -2.392 1.00 0.00 C ATOM 0 H PHE A 162 -0.192 9.620 -3.653 1.00 0.00 H new ATOM 0 HA PHE A 162 1.450 9.276 -1.348 1.00 0.00 H new ATOM 0 HB2 PHE A 162 1.856 8.485 -3.702 1.00 0.00 H new ATOM 0 HB3 PHE A 162 2.066 10.153 -4.195 1.00 0.00 H new ATOM 0 HD1 PHE A 162 3.904 11.495 -2.826 1.00 0.00 H new ATOM 0 HD2 PHE A 162 3.731 7.249 -3.126 1.00 0.00 H new ATOM 0 HE1 PHE A 162 6.294 11.360 -2.279 1.00 0.00 H new ATOM 0 HE2 PHE A 162 6.121 7.111 -2.574 1.00 0.00 H new ATOM 0 HZ PHE A 162 7.408 9.167 -2.150 1.00 0.00 H new ATOM 138 N LEU A 163 1.512 12.224 -2.831 1.00 0.00 N ATOM 139 CA LEU A 163 1.756 13.647 -2.645 1.00 0.00 C ATOM 140 C LEU A 163 0.664 14.239 -1.761 1.00 0.00 C ATOM 141 O LEU A 163 0.722 15.403 -1.362 1.00 0.00 O ATOM 142 CB LEU A 163 1.765 14.353 -4.001 1.00 0.00 C ATOM 143 CG LEU A 163 1.910 15.874 -3.939 1.00 0.00 C ATOM 144 CD1 LEU A 163 3.133 16.260 -3.120 1.00 0.00 C ATOM 145 CD2 LEU A 163 2.001 16.457 -5.341 1.00 0.00 C ATOM 0 H LEU A 163 1.241 11.970 -3.781 1.00 0.00 H new ATOM 0 HA LEU A 163 2.725 13.788 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 163 2.583 13.950 -4.598 1.00 0.00 H new ATOM 0 HB3 LEU A 163 0.840 14.113 -4.525 1.00 0.00 H new ATOM 0 HG LEU A 163 1.026 16.285 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.221 17.346 -3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 163 3.029 15.873 -2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 163 4.027 15.838 -3.580 1.00 0.00 H new ATOM 0 HD21 LEU A 163 2.104 17.540 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 163 2.868 16.039 -5.853 1.00 0.00 H new ATOM 0 HD23 LEU A 163 1.097 16.210 -5.897 1.00 0.00 H new ATOM 157 N PHE A 164 -0.334 13.414 -1.472 1.00 0.00 N ATOM 158 CA PHE A 164 -1.463 13.799 -0.652 1.00 0.00 C ATOM 159 C PHE A 164 -1.079 13.773 0.832 1.00 0.00 C ATOM 160 O PHE A 164 -0.165 14.485 1.248 1.00 0.00 O ATOM 161 CB PHE A 164 -2.615 12.839 -0.952 1.00 0.00 C ATOM 162 CG PHE A 164 -3.961 13.342 -0.513 1.00 0.00 C ATOM 163 CD1 PHE A 164 -4.425 14.575 -0.942 1.00 0.00 C ATOM 164 CD2 PHE A 164 -4.762 12.584 0.326 1.00 0.00 C ATOM 165 CE1 PHE A 164 -5.663 15.043 -0.543 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.000 13.046 0.729 1.00 0.00 C ATOM 167 CZ PHE A 164 -6.451 14.278 0.294 1.00 0.00 C ATOM 0 H PHE A 164 -0.378 12.451 -1.806 1.00 0.00 H new ATOM 0 HA PHE A 164 -1.773 14.818 -0.882 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -2.643 12.646 -2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -2.417 11.886 -0.461 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -3.812 15.178 -1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -4.414 11.621 0.669 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.013 16.006 -0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -6.615 12.445 1.383 1.00 0.00 H new ATOM 0 HZ PHE A 164 -7.418 14.642 0.608 1.00 0.00 H new ATOM 177 N LEU A 165 -1.766 12.958 1.632 1.00 0.00 N ATOM 178 CA LEU A 165 -1.466 12.866 3.054 1.00 0.00 C ATOM 179 C LEU A 165 -0.078 12.285 3.282 1.00 0.00 C ATOM 180 O LEU A 165 0.713 12.822 4.056 1.00 0.00 O ATOM 181 CB LEU A 165 -2.502 11.993 3.763 1.00 0.00 C ATOM 182 CG LEU A 165 -3.567 12.757 4.549 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.919 12.070 4.427 1.00 0.00 C ATOM 184 CD2 LEU A 165 -3.161 12.884 6.010 1.00 0.00 C ATOM 0 H LEU A 165 -2.528 12.357 1.319 1.00 0.00 H new ATOM 0 HA LEU A 165 -1.498 13.875 3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.999 11.370 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.982 11.321 4.445 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.654 13.758 4.127 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.664 12.629 4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.214 12.032 3.378 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -4.849 11.056 4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -3.930 13.431 6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -3.046 11.890 6.443 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -2.216 13.422 6.079 1.00 0.00 H new ATOM 196 N LEU A 166 0.203 11.174 2.612 1.00 0.00 N ATOM 197 CA LEU A 166 1.488 10.508 2.752 1.00 0.00 C ATOM 198 C LEU A 166 1.689 9.483 1.637 1.00 0.00 C ATOM 199 O LEU A 166 0.754 9.164 0.901 1.00 0.00 O ATOM 200 CB LEU A 166 1.567 9.840 4.133 1.00 0.00 C ATOM 201 CG LEU A 166 1.481 8.309 4.139 1.00 0.00 C ATOM 202 CD1 LEU A 166 1.718 7.768 5.540 1.00 0.00 C ATOM 203 CD2 LEU A 166 0.133 7.851 3.607 1.00 0.00 C ATOM 0 H LEU A 166 -0.442 10.717 1.967 1.00 0.00 H new ATOM 0 HA LEU A 166 2.286 11.246 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 166 2.504 10.134 4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.761 10.233 4.753 1.00 0.00 H new ATOM 0 HG LEU A 166 2.259 7.916 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.653 6.680 5.526 1.00 0.00 H new ATOM 0 HD12 LEU A 166 2.708 8.068 5.883 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.963 8.167 6.217 1.00 0.00 H new ATOM 0 HD21 LEU A 166 0.088 6.762 3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -0.662 8.253 4.235 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.004 8.209 2.586 1.00 0.00 H new ATOM 215 N PRO A 167 2.913 8.947 1.498 1.00 0.00 N ATOM 216 CA PRO A 167 3.220 7.955 0.473 1.00 0.00 C ATOM 217 C PRO A 167 2.804 6.547 0.884 1.00 0.00 C ATOM 218 O PRO A 167 3.347 5.980 1.831 1.00 0.00 O ATOM 219 CB PRO A 167 4.731 8.040 0.356 1.00 0.00 C ATOM 220 CG PRO A 167 5.190 8.416 1.725 1.00 0.00 C ATOM 221 CD PRO A 167 4.093 9.261 2.328 1.00 0.00 C ATOM 0 HA PRO A 167 2.687 8.150 -0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 167 5.159 7.088 0.041 1.00 0.00 H new ATOM 0 HB3 PRO A 167 5.031 8.784 -0.382 1.00 0.00 H new ATOM 0 HG2 PRO A 167 5.373 7.528 2.330 1.00 0.00 H new ATOM 0 HG3 PRO A 167 6.127 8.971 1.681 1.00 0.00 H new ATOM 0 HD2 PRO A 167 3.924 9.010 3.375 1.00 0.00 H new ATOM 0 HD3 PRO A 167 4.338 10.322 2.290 1.00 0.00 H new ATOM 229 N PRO A 168 1.827 5.965 0.175 1.00 0.00 N ATOM 230 CA PRO A 168 1.331 4.624 0.463 1.00 0.00 C ATOM 231 C PRO A 168 2.152 3.533 -0.217 1.00 0.00 C ATOM 232 O PRO A 168 1.878 3.153 -1.355 1.00 0.00 O ATOM 233 CB PRO A 168 -0.073 4.674 -0.111 1.00 0.00 C ATOM 234 CG PRO A 168 0.066 5.552 -1.308 1.00 0.00 C ATOM 235 CD PRO A 168 1.119 6.571 -0.965 1.00 0.00 C ATOM 0 HA PRO A 168 1.380 4.378 1.524 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.430 3.681 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.784 5.084 0.606 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.357 4.972 -2.184 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.881 6.037 -1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 168 1.791 6.752 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 168 0.677 7.531 -0.698 1.00 0.00 H new ATOM 243 N ILE A 169 3.161 3.036 0.488 1.00 0.00 N ATOM 244 CA ILE A 169 4.030 1.988 -0.042 1.00 0.00 C ATOM 245 C ILE A 169 4.770 1.289 1.085 1.00 0.00 C ATOM 246 O ILE A 169 4.884 0.065 1.120 1.00 0.00 O ATOM 247 CB ILE A 169 5.074 2.569 -1.021 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.754 1.443 -1.801 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.117 3.406 -0.276 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.556 1.930 -2.988 1.00 0.00 C ATOM 0 H ILE A 169 3.400 3.342 1.431 1.00 0.00 H new ATOM 0 HA ILE A 169 3.393 1.278 -0.570 1.00 0.00 H new ATOM 0 HB ILE A 169 4.555 3.221 -1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.412 0.892 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.995 0.742 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.840 3.804 -0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.623 4.230 0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.632 2.781 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.010 1.078 -3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.898 2.455 -3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.338 2.608 -2.645 1.00 0.00 H new ATOM 262 N ILE A 170 5.286 2.103 1.982 1.00 0.00 N ATOM 263 CA ILE A 170 6.056 1.645 3.122 1.00 0.00 C ATOM 264 C ILE A 170 5.173 1.000 4.186 1.00 0.00 C ATOM 265 O ILE A 170 5.578 0.039 4.840 1.00 0.00 O ATOM 266 CB ILE A 170 6.840 2.811 3.738 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.934 4.028 3.893 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.053 3.145 2.881 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.767 4.488 5.321 1.00 0.00 C ATOM 0 H ILE A 170 5.181 3.117 1.940 1.00 0.00 H new ATOM 0 HA ILE A 170 6.751 0.887 2.759 1.00 0.00 H new ATOM 0 HB ILE A 170 7.193 2.516 4.726 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.340 4.849 3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.953 3.793 3.480 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.599 3.974 3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.704 2.273 2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.725 3.427 1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.110 5.357 5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.331 3.684 5.914 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.740 4.756 5.733 1.00 0.00 H new ATOM 281 N LEU A 171 3.961 1.520 4.351 1.00 0.00 N ATOM 282 CA LEU A 171 3.030 0.960 5.333 1.00 0.00 C ATOM 283 C LEU A 171 2.705 -0.478 4.947 1.00 0.00 C ATOM 284 O LEU A 171 3.044 -1.420 5.662 1.00 0.00 O ATOM 285 CB LEU A 171 1.716 1.767 5.442 1.00 0.00 C ATOM 286 CG LEU A 171 1.668 3.124 4.726 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.809 4.021 5.184 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.694 2.936 3.220 1.00 0.00 C ATOM 0 H LEU A 171 3.601 2.317 3.827 1.00 0.00 H new ATOM 0 HA LEU A 171 3.518 1.005 6.307 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.907 1.150 5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.508 1.934 6.499 1.00 0.00 H new ATOM 0 HG LEU A 171 0.731 3.615 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.753 4.976 4.662 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.731 4.189 6.258 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.762 3.541 4.960 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.659 3.910 2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.610 2.419 2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.832 2.345 2.912 1.00 0.00 H new ATOM 300 N ASP A 172 2.064 -0.630 3.796 1.00 0.00 N ATOM 301 CA ASP A 172 1.701 -1.939 3.272 1.00 0.00 C ATOM 302 C ASP A 172 2.918 -2.669 2.701 1.00 0.00 C ATOM 303 O ASP A 172 2.786 -3.762 2.150 1.00 0.00 O ATOM 304 CB ASP A 172 0.626 -1.797 2.193 1.00 0.00 C ATOM 305 CG ASP A 172 -0.698 -1.318 2.758 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.693 -0.725 3.856 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.737 -1.536 2.101 1.00 0.00 O ATOM 0 H ASP A 172 1.782 0.149 3.201 1.00 0.00 H new ATOM 0 HA ASP A 172 1.308 -2.531 4.098 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.969 -1.096 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.481 -2.758 1.699 1.00 0.00 H new ATOM 312 N ALA A 173 4.107 -2.075 2.837 1.00 0.00 N ATOM 313 CA ALA A 173 5.324 -2.699 2.333 1.00 0.00 C ATOM 314 C ALA A 173 5.673 -3.896 3.204 1.00 0.00 C ATOM 315 O ALA A 173 5.632 -5.043 2.759 1.00 0.00 O ATOM 316 CB ALA A 173 6.478 -1.707 2.323 1.00 0.00 C ATOM 0 H ALA A 173 4.248 -1.171 3.288 1.00 0.00 H new ATOM 0 HA ALA A 173 5.152 -3.028 1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.375 -2.196 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.226 -0.862 1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.661 -1.351 3.337 1.00 0.00 H new ATOM 322 N GLY A 174 5.982 -3.611 4.461 1.00 0.00 N ATOM 323 CA GLY A 174 6.299 -4.655 5.413 1.00 0.00 C ATOM 324 C GLY A 174 5.223 -4.772 6.476 1.00 0.00 C ATOM 325 O GLY A 174 5.120 -5.789 7.163 1.00 0.00 O ATOM 0 H GLY A 174 6.019 -2.665 4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.404 -5.607 4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.258 -4.442 5.885 1.00 0.00 H new ATOM 329 N TYR A 175 4.414 -3.717 6.607 1.00 0.00 N ATOM 330 CA TYR A 175 3.325 -3.670 7.582 1.00 0.00 C ATOM 331 C TYR A 175 3.839 -3.382 8.995 1.00 0.00 C ATOM 332 O TYR A 175 3.137 -2.775 9.804 1.00 0.00 O ATOM 333 CB TYR A 175 2.537 -4.985 7.575 1.00 0.00 C ATOM 334 CG TYR A 175 1.049 -4.800 7.772 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.339 -3.869 7.023 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.353 -5.556 8.708 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.020 -3.697 7.202 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.007 -5.390 8.891 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.688 -4.459 8.136 1.00 0.00 C ATOM 340 OH TYR A 175 -3.042 -4.290 8.316 1.00 0.00 O ATOM 0 H TYR A 175 4.497 -2.873 6.040 1.00 0.00 H new ATOM 0 HA TYR A 175 2.666 -2.853 7.289 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.709 -5.497 6.628 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.921 -5.633 8.362 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.858 -3.270 6.289 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.884 -6.285 9.302 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.557 -2.968 6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.533 -5.986 9.622 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.359 -4.905 9.010 1.00 0.00 H new ATOM 350 N PHE A 176 5.062 -3.818 9.294 1.00 0.00 N ATOM 351 CA PHE A 176 5.650 -3.600 10.612 1.00 0.00 C ATOM 352 C PHE A 176 6.584 -2.390 10.612 1.00 0.00 C ATOM 353 O PHE A 176 7.366 -2.203 11.544 1.00 0.00 O ATOM 354 CB PHE A 176 6.416 -4.849 11.057 1.00 0.00 C ATOM 355 CG PHE A 176 6.132 -5.255 12.474 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.885 -4.743 13.520 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.113 -6.149 12.761 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.626 -5.117 14.825 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.850 -6.526 14.065 1.00 0.00 C ATOM 360 CZ PHE A 176 5.607 -6.010 15.097 1.00 0.00 C ATOM 0 H PHE A 176 5.663 -4.323 8.642 1.00 0.00 H new ATOM 0 HA PHE A 176 4.839 -3.402 11.313 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.163 -5.676 10.393 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.485 -4.668 10.947 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.682 -4.045 13.313 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.518 -6.556 11.957 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.219 -4.712 15.631 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.053 -7.224 14.276 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.403 -6.304 16.116 1.00 0.00 H new ATOM 370 N LEU A 177 6.501 -1.572 9.566 1.00 0.00 N ATOM 371 CA LEU A 177 7.342 -0.385 9.459 1.00 0.00 C ATOM 372 C LEU A 177 6.744 0.792 10.229 1.00 0.00 C ATOM 373 O LEU A 177 7.455 1.489 10.953 1.00 0.00 O ATOM 374 CB LEU A 177 7.545 -0.005 7.990 1.00 0.00 C ATOM 375 CG LEU A 177 7.823 -1.178 7.048 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.111 -0.678 5.642 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.984 -2.014 7.566 1.00 0.00 C ATOM 0 H LEU A 177 5.862 -1.709 8.783 1.00 0.00 H new ATOM 0 HA LEU A 177 8.309 -0.622 9.902 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.655 0.519 7.640 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.375 0.698 7.924 1.00 0.00 H new ATOM 0 HG LEU A 177 6.934 -1.808 7.012 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.306 -1.527 4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.250 -0.123 5.270 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.984 -0.025 5.660 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.168 -2.844 6.884 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.878 -1.394 7.632 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.739 -2.404 8.554 1.00 0.00 H new ATOM 389 N PRO A 178 5.426 1.037 10.090 1.00 0.00 N ATOM 390 CA PRO A 178 4.755 2.140 10.786 1.00 0.00 C ATOM 391 C PRO A 178 4.952 2.075 12.296 1.00 0.00 C ATOM 392 O PRO A 178 4.137 1.498 13.015 1.00 0.00 O ATOM 393 CB PRO A 178 3.277 1.948 10.433 1.00 0.00 C ATOM 394 CG PRO A 178 3.285 1.157 9.170 1.00 0.00 C ATOM 395 CD PRO A 178 4.490 0.264 9.252 1.00 0.00 C ATOM 0 HA PRO A 178 5.153 3.109 10.485 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.746 1.421 11.226 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.776 2.906 10.296 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.371 0.572 9.070 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.342 1.811 8.300 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.248 -0.699 9.702 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.907 0.059 8.266 1.00 0.00 H new ATOM 403 N LEU A 179 6.042 2.670 12.772 1.00 0.00 N ATOM 404 CA LEU A 179 6.348 2.679 14.198 1.00 0.00 C ATOM 405 C LEU A 179 5.611 3.812 14.906 1.00 0.00 C ATOM 406 O LEU A 179 4.695 3.574 15.693 1.00 0.00 O ATOM 407 CB LEU A 179 7.857 2.815 14.416 1.00 0.00 C ATOM 408 CG LEU A 179 8.525 1.613 15.086 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.074 1.492 16.533 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.216 0.336 14.320 1.00 0.00 C ATOM 0 H LEU A 179 6.728 3.152 12.191 1.00 0.00 H new ATOM 0 HA LEU A 179 6.012 1.733 14.623 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.334 2.985 13.451 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.043 3.700 15.024 1.00 0.00 H new ATOM 0 HG LEU A 179 9.604 1.767 15.074 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.559 0.632 16.994 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.347 2.397 17.076 1.00 0.00 H new ATOM 0 HD13 LEU A 179 6.992 1.361 16.567 1.00 0.00 H new ATOM 0 HD21 LEU A 179 8.699 -0.509 14.811 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.138 0.176 14.300 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.589 0.425 13.300 1.00 0.00 H new ATOM 422 N ARG A 180 6.018 5.044 14.619 1.00 0.00 N ATOM 423 CA ARG A 180 5.395 6.215 15.227 1.00 0.00 C ATOM 424 C ARG A 180 4.184 6.668 14.417 1.00 0.00 C ATOM 425 O ARG A 180 3.715 7.798 14.564 1.00 0.00 O ATOM 426 CB ARG A 180 6.407 7.358 15.334 1.00 0.00 C ATOM 427 CG ARG A 180 6.900 7.862 13.985 1.00 0.00 C ATOM 428 CD ARG A 180 8.338 7.444 13.720 1.00 0.00 C ATOM 429 NE ARG A 180 8.418 6.316 12.795 1.00 0.00 N ATOM 430 CZ ARG A 180 8.034 6.373 11.522 1.00 0.00 C ATOM 431 NH1 ARG A 180 7.550 7.502 11.018 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.139 5.301 10.750 1.00 0.00 N ATOM 0 H ARG A 180 6.775 5.258 13.970 1.00 0.00 H new ATOM 0 HA ARG A 180 5.059 5.940 16.227 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.952 8.186 15.878 1.00 0.00 H new ATOM 0 HB3 ARG A 180 7.261 7.022 15.922 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.257 7.475 13.195 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.825 8.949 13.953 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.892 8.289 13.310 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.817 7.176 14.662 1.00 0.00 H new ATOM 0 HE ARG A 180 8.790 5.433 13.145 1.00 0.00 H new ATOM 0 HH11 ARG A 180 7.471 8.331 11.607 1.00 0.00 H new ATOM 0 HH12 ARG A 180 7.257 7.540 10.042 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.514 4.433 11.131 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.845 5.344 9.774 1.00 0.00 H new HETATM 446 N HSL A 181 3.675 5.731 13.537 1.00 0.00 N HETATM 447 CA HSL A 181 2.528 6.002 12.696 1.00 0.00 C HETATM 448 C HSL A 181 1.362 5.071 12.996 1.00 0.00 C HETATM 449 O HSL A 181 0.993 4.683 14.079 1.00 0.00 O HETATM 450 CB HSL A 181 2.776 5.774 11.214 1.00 0.00 C HETATM 451 CG HSL A 181 1.408 5.316 10.732 1.00 0.00 C HETATM 452 OD HSL A 181 0.776 4.723 11.838 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.826 6.158 10.358 1.00 0.00 H new HETATM 0 HG2 HSL A 181 1.503 4.605 9.912 1.00 0.00 H new HETATM 0 HB3 HSL A 181 3.103 6.684 10.710 1.00 0.00 H new HETATM 0 HB2 HSL A 181 3.544 5.020 11.040 1.00 0.00 H new HETATM 0 HA HSL A 181 2.319 7.049 12.914 1.00 0.00 H new TER 459 HSL A 181