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= -0.164 X(o=-0.16,f=-0.0084) USER MOD Single : A 158 SER OG : rot 51:sc= -3.16! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 11.142 17.260 7.376 1.00 0.00 N ATOM 2 CA PHE A 155 9.796 16.685 7.115 1.00 0.00 C ATOM 3 C PHE A 155 9.801 15.170 7.295 1.00 0.00 C ATOM 4 O PHE A 155 10.830 14.517 7.120 1.00 0.00 O ATOM 5 CB PHE A 155 9.379 17.045 5.688 1.00 0.00 C ATOM 6 CG PHE A 155 9.594 18.491 5.344 1.00 0.00 C ATOM 7 CD1 PHE A 155 9.153 19.492 6.195 1.00 0.00 C ATOM 8 CD2 PHE A 155 10.237 18.849 4.170 1.00 0.00 C ATOM 9 CE1 PHE A 155 9.350 20.823 5.880 1.00 0.00 C ATOM 10 CE2 PHE A 155 10.437 20.178 3.851 1.00 0.00 C ATOM 11 CZ PHE A 155 9.992 21.167 4.707 1.00 0.00 C ATOM 0 HA PHE A 155 9.085 17.100 7.830 1.00 0.00 H new ATOM 0 HB2 PHE A 155 9.940 16.427 4.988 1.00 0.00 H new ATOM 0 HB3 PHE A 155 8.325 16.801 5.554 1.00 0.00 H new ATOM 0 HD1 PHE A 155 8.650 19.229 7.114 1.00 0.00 H new ATOM 0 HD2 PHE A 155 10.586 18.080 3.497 1.00 0.00 H new ATOM 0 HE1 PHE A 155 9.002 21.594 6.551 1.00 0.00 H new ATOM 0 HE2 PHE A 155 10.941 20.444 2.933 1.00 0.00 H new ATOM 0 HZ PHE A 155 10.146 22.207 4.459 1.00 0.00 H new ATOM 23 N LEU A 156 8.644 14.619 7.647 1.00 0.00 N ATOM 24 CA LEU A 156 8.512 13.184 7.855 1.00 0.00 C ATOM 25 C LEU A 156 8.497 12.428 6.527 1.00 0.00 C ATOM 26 O LEU A 156 7.519 11.761 6.195 1.00 0.00 O ATOM 27 CB LEU A 156 7.235 12.882 8.642 1.00 0.00 C ATOM 28 CG LEU A 156 7.365 13.003 10.161 1.00 0.00 C ATOM 29 CD1 LEU A 156 5.999 12.918 10.822 1.00 0.00 C ATOM 30 CD2 LEU A 156 8.289 11.924 10.704 1.00 0.00 C ATOM 0 H LEU A 156 7.784 15.147 7.794 1.00 0.00 H new ATOM 0 HA LEU A 156 9.377 12.847 8.426 1.00 0.00 H new ATOM 0 HB2 LEU A 156 6.450 13.559 8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 156 6.908 11.871 8.400 1.00 0.00 H new ATOM 0 HG LEU A 156 7.798 13.976 10.393 1.00 0.00 H new ATOM 0 HD11 LEU A 156 6.112 13.006 11.903 1.00 0.00 H new ATOM 0 HD12 LEU A 156 5.367 13.727 10.456 1.00 0.00 H new ATOM 0 HD13 LEU A 156 5.538 11.960 10.582 1.00 0.00 H new ATOM 0 HD21 LEU A 156 8.370 12.025 11.786 1.00 0.00 H new ATOM 0 HD22 LEU A 156 7.884 10.942 10.461 1.00 0.00 H new ATOM 0 HD23 LEU A 156 9.276 12.031 10.255 1.00 0.00 H new ATOM 42 N GLN A 157 9.592 12.533 5.774 1.00 0.00 N ATOM 43 CA GLN A 157 9.712 11.855 4.481 1.00 0.00 C ATOM 44 C GLN A 157 8.961 12.611 3.388 1.00 0.00 C ATOM 45 O GLN A 157 7.854 12.234 3.006 1.00 0.00 O ATOM 46 CB GLN A 157 9.193 10.417 4.573 1.00 0.00 C ATOM 47 CG GLN A 157 9.777 9.488 3.521 1.00 0.00 C ATOM 48 CD GLN A 157 8.995 8.196 3.389 1.00 0.00 C ATOM 49 OE1 GLN A 157 9.549 7.104 3.521 1.00 0.00 O ATOM 50 NE2 GLN A 157 7.700 8.313 3.124 1.00 0.00 N ATOM 0 H GLN A 157 10.411 13.082 6.037 1.00 0.00 H new ATOM 0 HA GLN A 157 10.770 11.833 4.218 1.00 0.00 H new ATOM 0 HB2 GLN A 157 9.421 10.020 5.562 1.00 0.00 H new ATOM 0 HB3 GLN A 157 8.107 10.425 4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 157 9.793 9.999 2.558 1.00 0.00 H new ATOM 0 HG3 GLN A 157 10.811 9.258 3.777 1.00 0.00 H new ATOM 0 HE21 GLN A 157 7.282 9.238 3.023 1.00 0.00 H new ATOM 0 HE22 GLN A 157 7.123 7.478 3.022 1.00 0.00 H new ATOM 59 N SER A 158 9.574 13.684 2.891 1.00 0.00 N ATOM 60 CA SER A 158 8.975 14.503 1.842 1.00 0.00 C ATOM 61 C SER A 158 7.559 14.913 2.223 1.00 0.00 C ATOM 62 O SER A 158 6.596 14.601 1.522 1.00 0.00 O ATOM 63 CB SER A 158 8.970 13.752 0.509 1.00 0.00 C ATOM 64 OG SER A 158 8.965 12.348 0.710 1.00 0.00 O ATOM 0 H SER A 158 10.491 14.007 3.201 1.00 0.00 H new ATOM 0 HA SER A 158 9.577 15.405 1.729 1.00 0.00 H new ATOM 0 HB2 SER A 158 8.094 14.042 -0.071 1.00 0.00 H new ATOM 0 HB3 SER A 158 9.846 14.035 -0.074 1.00 0.00 H new ATOM 0 HG SER A 158 8.245 12.109 1.331 1.00 0.00 H new ATOM 70 N ASP A 159 7.440 15.606 3.350 1.00 0.00 N ATOM 71 CA ASP A 159 6.148 16.057 3.847 1.00 0.00 C ATOM 72 C ASP A 159 5.335 14.877 4.372 1.00 0.00 C ATOM 73 O ASP A 159 4.958 14.843 5.543 1.00 0.00 O ATOM 74 CB ASP A 159 5.372 16.789 2.748 1.00 0.00 C ATOM 75 CG ASP A 159 5.032 18.216 3.134 1.00 0.00 C ATOM 76 OD1 ASP A 159 5.936 18.931 3.615 1.00 0.00 O ATOM 77 OD2 ASP A 159 3.863 18.617 2.956 1.00 0.00 O ATOM 0 H ASP A 159 8.230 15.869 3.940 1.00 0.00 H new ATOM 0 HA ASP A 159 6.323 16.752 4.668 1.00 0.00 H new ATOM 0 HB2 ASP A 159 5.962 16.794 1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 159 4.453 16.245 2.532 1.00 0.00 H new ATOM 82 N VAL A 160 5.072 13.909 3.500 1.00 0.00 N ATOM 83 CA VAL A 160 4.310 12.719 3.873 1.00 0.00 C ATOM 84 C VAL A 160 2.815 13.029 3.980 1.00 0.00 C ATOM 85 O VAL A 160 1.982 12.336 3.395 1.00 0.00 O ATOM 86 CB VAL A 160 4.833 12.103 5.202 1.00 0.00 C ATOM 87 CG1 VAL A 160 3.770 12.099 6.297 1.00 0.00 C ATOM 88 CG2 VAL A 160 5.351 10.693 4.962 1.00 0.00 C ATOM 0 H VAL A 160 5.376 13.924 2.526 1.00 0.00 H new ATOM 0 HA VAL A 160 4.451 11.984 3.081 1.00 0.00 H new ATOM 0 HB VAL A 160 5.651 12.733 5.550 1.00 0.00 H new ATOM 0 HG11 VAL A 160 4.184 11.659 7.204 1.00 0.00 H new ATOM 0 HG12 VAL A 160 3.454 13.122 6.501 1.00 0.00 H new ATOM 0 HG13 VAL A 160 2.912 11.513 5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 160 5.714 10.274 5.901 1.00 0.00 H new ATOM 0 HG22 VAL A 160 4.545 10.070 4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 160 6.166 10.723 4.239 1.00 0.00 H new ATOM 98 N PHE A 161 2.487 14.070 4.740 1.00 0.00 N ATOM 99 CA PHE A 161 1.103 14.479 4.944 1.00 0.00 C ATOM 100 C PHE A 161 0.512 15.157 3.708 1.00 0.00 C ATOM 101 O PHE A 161 -0.580 15.720 3.775 1.00 0.00 O ATOM 102 CB PHE A 161 1.004 15.419 6.146 1.00 0.00 C ATOM 103 CG PHE A 161 -0.407 15.790 6.503 1.00 0.00 C ATOM 104 CD1 PHE A 161 -1.239 14.877 7.132 1.00 0.00 C ATOM 105 CD2 PHE A 161 -0.901 17.050 6.209 1.00 0.00 C ATOM 106 CE1 PHE A 161 -2.538 15.216 7.461 1.00 0.00 C ATOM 107 CE2 PHE A 161 -2.198 17.395 6.537 1.00 0.00 C ATOM 108 CZ PHE A 161 -3.018 16.476 7.163 1.00 0.00 C ATOM 0 H PHE A 161 3.169 14.650 5.229 1.00 0.00 H new ATOM 0 HA PHE A 161 0.524 13.575 5.133 1.00 0.00 H new ATOM 0 HB2 PHE A 161 1.475 14.945 7.007 1.00 0.00 H new ATOM 0 HB3 PHE A 161 1.567 16.328 5.934 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -0.868 13.890 7.368 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -0.265 17.771 5.718 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -3.177 14.496 7.951 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -2.570 18.382 6.304 1.00 0.00 H new ATOM 0 HZ PHE A 161 -4.033 16.743 7.419 1.00 0.00 H new ATOM 118 N PHE A 162 1.223 15.107 2.584 1.00 0.00 N ATOM 119 CA PHE A 162 0.729 15.729 1.362 1.00 0.00 C ATOM 120 C PHE A 162 1.532 15.312 0.136 1.00 0.00 C ATOM 121 O PHE A 162 1.283 15.808 -0.964 1.00 0.00 O ATOM 122 CB PHE A 162 0.755 17.251 1.484 1.00 0.00 C ATOM 123 CG PHE A 162 -0.496 17.829 2.081 1.00 0.00 C ATOM 124 CD1 PHE A 162 -1.743 17.407 1.651 1.00 0.00 C ATOM 125 CD2 PHE A 162 -0.423 18.796 3.072 1.00 0.00 C ATOM 126 CE1 PHE A 162 -2.895 17.939 2.197 1.00 0.00 C ATOM 127 CE2 PHE A 162 -1.572 19.330 3.622 1.00 0.00 C ATOM 128 CZ PHE A 162 -2.810 18.901 3.184 1.00 0.00 C ATOM 0 H PHE A 162 2.130 14.649 2.495 1.00 0.00 H new ATOM 0 HA PHE A 162 -0.297 15.385 1.230 1.00 0.00 H new ATOM 0 HB2 PHE A 162 1.608 17.543 2.096 1.00 0.00 H new ATOM 0 HB3 PHE A 162 0.909 17.684 0.495 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -1.816 16.654 0.880 1.00 0.00 H new ATOM 0 HD2 PHE A 162 0.542 19.135 3.417 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -3.862 17.603 1.852 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -1.503 20.082 4.394 1.00 0.00 H new ATOM 0 HZ PHE A 162 -3.710 19.317 3.613 1.00 0.00 H new ATOM 138 N LEU A 163 2.473 14.386 0.302 1.00 0.00 N ATOM 139 CA LEU A 163 3.253 13.920 -0.823 1.00 0.00 C ATOM 140 C LEU A 163 2.339 13.146 -1.745 1.00 0.00 C ATOM 141 O LEU A 163 2.346 13.329 -2.962 1.00 0.00 O ATOM 142 CB LEU A 163 4.403 13.029 -0.349 1.00 0.00 C ATOM 143 CG LEU A 163 5.742 13.269 -1.044 1.00 0.00 C ATOM 144 CD1 LEU A 163 6.689 12.108 -0.785 1.00 0.00 C ATOM 145 CD2 LEU A 163 5.542 13.476 -2.539 1.00 0.00 C ATOM 0 H LEU A 163 2.706 13.953 1.196 1.00 0.00 H new ATOM 0 HA LEU A 163 3.685 14.771 -1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 163 4.537 13.176 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 163 4.118 11.987 -0.495 1.00 0.00 H new ATOM 0 HG LEU A 163 6.187 14.175 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 163 7.639 12.294 -1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 163 6.859 12.009 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 163 6.250 11.187 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 163 6.508 13.645 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 163 5.075 12.590 -2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 163 4.900 14.341 -2.704 1.00 0.00 H new ATOM 157 N PHE A 164 1.535 12.283 -1.136 1.00 0.00 N ATOM 158 CA PHE A 164 0.582 11.468 -1.873 1.00 0.00 C ATOM 159 C PHE A 164 1.274 10.629 -2.947 1.00 0.00 C ATOM 160 O PHE A 164 0.613 9.983 -3.760 1.00 0.00 O ATOM 161 CB PHE A 164 -0.483 12.369 -2.503 1.00 0.00 C ATOM 162 CG PHE A 164 -1.889 11.908 -2.243 1.00 0.00 C ATOM 163 CD1 PHE A 164 -2.283 11.530 -0.968 1.00 0.00 C ATOM 164 CD2 PHE A 164 -2.818 11.853 -3.270 1.00 0.00 C ATOM 165 CE1 PHE A 164 -3.576 11.105 -0.725 1.00 0.00 C ATOM 166 CE2 PHE A 164 -4.113 11.429 -3.032 1.00 0.00 C ATOM 167 CZ PHE A 164 -4.491 11.055 -1.758 1.00 0.00 C ATOM 0 H PHE A 164 1.526 12.130 -0.128 1.00 0.00 H new ATOM 0 HA PHE A 164 0.108 10.778 -1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -0.364 13.382 -2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -0.318 12.415 -3.579 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -1.572 11.568 -0.156 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -2.527 12.145 -4.268 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -3.870 10.812 0.272 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -4.827 11.391 -3.841 1.00 0.00 H new ATOM 0 HZ PHE A 164 -5.501 10.724 -1.569 1.00 0.00 H new ATOM 177 N LEU A 165 2.608 10.635 -2.946 1.00 0.00 N ATOM 178 CA LEU A 165 3.369 9.869 -3.919 1.00 0.00 C ATOM 179 C LEU A 165 3.247 8.379 -3.645 1.00 0.00 C ATOM 180 O LEU A 165 3.078 7.579 -4.565 1.00 0.00 O ATOM 181 CB LEU A 165 4.842 10.279 -3.900 1.00 0.00 C ATOM 182 CG LEU A 165 5.456 10.537 -5.277 1.00 0.00 C ATOM 183 CD1 LEU A 165 6.452 11.686 -5.214 1.00 0.00 C ATOM 184 CD2 LEU A 165 6.123 9.277 -5.807 1.00 0.00 C ATOM 0 H LEU A 165 3.177 11.161 -2.283 1.00 0.00 H new ATOM 0 HA LEU A 165 2.958 10.081 -4.906 1.00 0.00 H new ATOM 0 HB2 LEU A 165 4.945 11.181 -3.297 1.00 0.00 H new ATOM 0 HB3 LEU A 165 5.416 9.497 -3.403 1.00 0.00 H new ATOM 0 HG LEU A 165 4.656 10.817 -5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 165 6.877 11.853 -6.203 1.00 0.00 H new ATOM 0 HD12 LEU A 165 5.944 12.590 -4.880 1.00 0.00 H new ATOM 0 HD13 LEU A 165 7.249 11.438 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 165 6.554 9.479 -6.787 1.00 0.00 H new ATOM 0 HD22 LEU A 165 6.911 8.966 -5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 165 5.382 8.482 -5.893 1.00 0.00 H new ATOM 196 N LEU A 166 3.345 8.013 -2.371 1.00 0.00 N ATOM 197 CA LEU A 166 3.259 6.611 -1.980 1.00 0.00 C ATOM 198 C LEU A 166 2.953 6.468 -0.487 1.00 0.00 C ATOM 199 O LEU A 166 3.631 5.731 0.225 1.00 0.00 O ATOM 200 CB LEU A 166 4.572 5.901 -2.326 1.00 0.00 C ATOM 201 CG LEU A 166 4.433 4.665 -3.220 1.00 0.00 C ATOM 202 CD1 LEU A 166 3.342 3.744 -2.696 1.00 0.00 C ATOM 203 CD2 LEU A 166 4.146 5.076 -4.655 1.00 0.00 C ATOM 0 H LEU A 166 3.483 8.663 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 166 2.440 6.148 -2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 166 5.232 6.614 -2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 166 5.061 5.605 -1.398 1.00 0.00 H new ATOM 0 HG LEU A 166 5.376 4.119 -3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 166 3.259 2.872 -3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 166 3.592 3.422 -1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 166 2.391 4.277 -2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 166 4.050 4.186 -5.276 1.00 0.00 H new ATOM 0 HD22 LEU A 166 3.217 5.646 -4.692 1.00 0.00 H new ATOM 0 HD23 LEU A 166 4.964 5.692 -5.028 1.00 0.00 H new ATOM 215 N PRO A 167 1.925 7.179 0.010 1.00 0.00 N ATOM 216 CA PRO A 167 1.529 7.140 1.416 1.00 0.00 C ATOM 217 C PRO A 167 1.653 5.751 2.042 1.00 0.00 C ATOM 218 O PRO A 167 2.249 5.600 3.108 1.00 0.00 O ATOM 219 CB PRO A 167 0.061 7.598 1.397 1.00 0.00 C ATOM 220 CG PRO A 167 -0.242 8.014 -0.014 1.00 0.00 C ATOM 221 CD PRO A 167 1.068 8.087 -0.752 1.00 0.00 C ATOM 0 HA PRO A 167 2.178 7.769 2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -0.600 6.791 1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.095 8.427 2.087 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -0.912 7.298 -0.490 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -0.746 8.980 -0.030 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.965 7.769 -1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 167 1.467 9.101 -0.767 1.00 0.00 H new ATOM 229 N PRO A 168 1.082 4.717 1.403 1.00 0.00 N ATOM 230 CA PRO A 168 1.123 3.353 1.919 1.00 0.00 C ATOM 231 C PRO A 168 2.325 2.552 1.420 1.00 0.00 C ATOM 232 O PRO A 168 2.194 1.378 1.073 1.00 0.00 O ATOM 233 CB PRO A 168 -0.169 2.780 1.363 1.00 0.00 C ATOM 234 CG PRO A 168 -0.294 3.412 0.017 1.00 0.00 C ATOM 235 CD PRO A 168 0.326 4.786 0.135 1.00 0.00 C ATOM 0 HA PRO A 168 1.219 3.318 3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.125 1.693 1.291 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.020 3.024 1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.218 2.818 -0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.339 3.481 -0.285 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.979 5.005 -0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.433 5.568 0.163 1.00 0.00 H new ATOM 243 N ILE A 169 3.495 3.182 1.396 1.00 0.00 N ATOM 244 CA ILE A 169 4.712 2.508 0.950 1.00 0.00 C ATOM 245 C ILE A 169 5.260 1.609 2.052 1.00 0.00 C ATOM 246 O ILE A 169 5.589 0.449 1.824 1.00 0.00 O ATOM 247 CB ILE A 169 5.801 3.530 0.514 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.331 3.174 -0.875 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.953 3.609 1.520 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.093 1.867 -0.918 1.00 0.00 C ATOM 0 H ILE A 169 3.628 4.153 1.678 1.00 0.00 H new ATOM 0 HA ILE A 169 4.450 1.898 0.086 1.00 0.00 H new ATOM 0 HB ILE A 169 5.333 4.514 0.481 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.494 3.119 -1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.982 3.976 -1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.689 4.335 1.174 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.567 3.918 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 169 7.424 2.630 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.438 1.680 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.951 1.924 -0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.439 1.054 -0.602 1.00 0.00 H new ATOM 262 N ILE A 170 5.367 2.188 3.237 1.00 0.00 N ATOM 263 CA ILE A 170 5.889 1.513 4.411 1.00 0.00 C ATOM 264 C ILE A 170 4.863 0.571 5.029 1.00 0.00 C ATOM 265 O ILE A 170 5.187 -0.555 5.405 1.00 0.00 O ATOM 266 CB ILE A 170 6.340 2.538 5.457 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.144 3.388 5.889 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.469 3.397 4.897 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.490 4.797 6.325 1.00 0.00 C ATOM 0 H ILE A 170 5.089 3.154 3.411 1.00 0.00 H new ATOM 0 HA ILE A 170 6.743 0.917 4.088 1.00 0.00 H new ATOM 0 HB ILE A 170 6.725 2.022 6.337 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.437 3.442 5.061 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.635 2.883 6.710 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.782 4.122 5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.314 2.761 4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.120 3.923 4.009 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.580 5.323 6.613 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.171 4.758 7.175 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.969 5.326 5.501 1.00 0.00 H new ATOM 281 N LEU A 171 3.623 1.033 5.124 1.00 0.00 N ATOM 282 CA LEU A 171 2.555 0.218 5.685 1.00 0.00 C ATOM 283 C LEU A 171 2.338 -1.000 4.803 1.00 0.00 C ATOM 284 O LEU A 171 2.427 -2.138 5.261 1.00 0.00 O ATOM 285 CB LEU A 171 1.262 1.031 5.798 1.00 0.00 C ATOM 286 CG LEU A 171 0.029 0.236 6.230 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.200 -0.287 7.648 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.221 1.096 6.125 1.00 0.00 C ATOM 0 H LEU A 171 3.333 1.963 4.821 1.00 0.00 H new ATOM 0 HA LEU A 171 2.839 -0.106 6.686 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.421 1.840 6.511 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.057 1.493 4.832 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.082 -0.618 5.561 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.687 -0.850 7.938 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.073 -0.938 7.693 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.337 0.551 8.331 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.089 0.515 6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.118 1.968 6.770 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.353 1.422 5.093 1.00 0.00 H new ATOM 300 N ASP A 172 2.087 -0.755 3.525 1.00 0.00 N ATOM 301 CA ASP A 172 1.897 -1.838 2.575 1.00 0.00 C ATOM 302 C ASP A 172 3.231 -2.512 2.253 1.00 0.00 C ATOM 303 O ASP A 172 3.269 -3.517 1.542 1.00 0.00 O ATOM 304 CB ASP A 172 1.243 -1.320 1.294 1.00 0.00 C ATOM 305 CG ASP A 172 0.591 -2.429 0.492 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.307 -3.105 -0.278 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.635 -2.621 0.632 1.00 0.00 O ATOM 0 H ASP A 172 2.011 0.180 3.125 1.00 0.00 H new ATOM 0 HA ASP A 172 1.236 -2.577 3.028 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.494 -0.570 1.549 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.995 -0.824 0.680 1.00 0.00 H new ATOM 312 N ALA A 173 4.326 -1.966 2.791 1.00 0.00 N ATOM 313 CA ALA A 173 5.646 -2.535 2.562 1.00 0.00 C ATOM 314 C ALA A 173 5.795 -3.815 3.370 1.00 0.00 C ATOM 315 O ALA A 173 5.849 -4.916 2.821 1.00 0.00 O ATOM 316 CB ALA A 173 6.738 -1.549 2.947 1.00 0.00 C ATOM 0 H ALA A 173 4.319 -1.136 3.384 1.00 0.00 H new ATOM 0 HA ALA A 173 5.748 -2.758 1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.714 -1.999 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.639 -0.644 2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.297 4.003 1.00 0.00 H new ATOM 322 N GLY A 174 5.839 -3.649 4.686 1.00 0.00 N ATOM 323 CA GLY A 174 5.955 -4.778 5.586 1.00 0.00 C ATOM 324 C GLY A 174 4.924 -4.716 6.700 1.00 0.00 C ATOM 325 O GLY A 174 4.918 -5.561 7.594 1.00 0.00 O ATOM 0 H GLY A 174 5.796 -2.741 5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.830 -5.705 5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.956 -4.799 6.017 1.00 0.00 H new ATOM 329 N TYR A 175 4.048 -3.706 6.642 1.00 0.00 N ATOM 330 CA TYR A 175 2.998 -3.517 7.642 1.00 0.00 C ATOM 331 C TYR A 175 3.563 -3.054 8.985 1.00 0.00 C ATOM 332 O TYR A 175 3.013 -2.148 9.611 1.00 0.00 O ATOM 333 CB TYR A 175 2.185 -4.801 7.815 1.00 0.00 C ATOM 334 CG TYR A 175 1.063 -4.673 8.818 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.327 -4.652 10.182 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.258 -4.569 8.403 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.304 -4.533 11.103 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.286 -4.449 9.318 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.000 -4.432 10.667 1.00 0.00 C ATOM 340 OH TYR A 175 -2.020 -4.312 11.581 1.00 0.00 O ATOM 0 H TYR A 175 4.049 -3.002 5.904 1.00 0.00 H new ATOM 0 HA TYR A 175 2.339 -2.729 7.278 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.768 -5.090 6.850 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.852 -5.604 8.128 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.347 -4.730 10.527 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.486 -4.582 7.347 1.00 0.00 H new ATOM 0 HE1 TYR A 175 0.525 -4.519 12.160 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.308 -4.369 8.979 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.877 -4.251 11.109 1.00 0.00 H new ATOM 350 N PHE A 176 4.655 -3.669 9.426 1.00 0.00 N ATOM 351 CA PHE A 176 5.274 -3.299 10.693 1.00 0.00 C ATOM 352 C PHE A 176 6.448 -2.341 10.481 1.00 0.00 C ATOM 353 O PHE A 176 7.205 -2.061 11.409 1.00 0.00 O ATOM 354 CB PHE A 176 5.744 -4.552 11.429 1.00 0.00 C ATOM 355 CG PHE A 176 6.516 -5.504 10.560 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.737 -5.136 10.020 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.019 -6.768 10.283 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.449 -6.010 9.219 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.726 -7.645 9.484 1.00 0.00 C ATOM 360 CZ PHE A 176 7.942 -7.266 8.951 1.00 0.00 C ATOM 0 H PHE A 176 5.128 -4.423 8.927 1.00 0.00 H new ATOM 0 HA PHE A 176 4.527 -2.784 11.297 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.367 -4.256 12.273 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.877 -5.069 11.840 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.138 -4.155 10.227 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.068 -7.070 10.697 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.400 -5.711 8.804 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.328 -8.627 9.276 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.496 -7.951 8.326 1.00 0.00 H new ATOM 370 N LEU A 177 6.593 -1.843 9.254 1.00 0.00 N ATOM 371 CA LEU A 177 7.673 -0.918 8.920 1.00 0.00 C ATOM 372 C LEU A 177 7.316 0.539 9.250 1.00 0.00 C ATOM 373 O LEU A 177 8.201 1.336 9.560 1.00 0.00 O ATOM 374 CB LEU A 177 8.027 -1.039 7.435 1.00 0.00 C ATOM 375 CG LEU A 177 8.519 -2.421 6.999 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.951 -2.400 5.541 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.661 -2.886 7.891 1.00 0.00 C ATOM 0 H LEU A 177 5.975 -2.066 8.474 1.00 0.00 H new ATOM 0 HA LEU A 177 8.533 -1.192 9.531 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.148 -0.780 6.845 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.797 -0.304 7.199 1.00 0.00 H new ATOM 0 HG LEU A 177 7.695 -3.127 7.100 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.298 -3.392 5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.106 -2.113 4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.760 -1.681 5.411 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.998 -3.870 7.567 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.487 -2.178 7.823 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.316 -2.943 8.924 1.00 0.00 H new ATOM 389 N PRO A 178 6.022 0.918 9.183 1.00 0.00 N ATOM 390 CA PRO A 178 5.584 2.294 9.471 1.00 0.00 C ATOM 391 C PRO A 178 6.145 2.861 10.777 1.00 0.00 C ATOM 392 O PRO A 178 6.050 4.064 11.022 1.00 0.00 O ATOM 393 CB PRO A 178 4.064 2.162 9.559 1.00 0.00 C ATOM 394 CG PRO A 178 3.743 1.024 8.659 1.00 0.00 C ATOM 395 CD PRO A 178 4.881 0.055 8.812 1.00 0.00 C ATOM 0 HA PRO A 178 5.937 2.988 8.708 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.740 1.965 10.581 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.566 3.077 9.237 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.795 0.562 8.934 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.647 1.356 7.625 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.674 -0.689 9.581 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.073 -0.488 7.887 1.00 0.00 H new ATOM 403 N LEU A 179 6.728 2.005 11.614 1.00 0.00 N ATOM 404 CA LEU A 179 7.298 2.445 12.885 1.00 0.00 C ATOM 405 C LEU A 179 8.151 3.695 12.699 1.00 0.00 C ATOM 406 O LEU A 179 8.183 4.577 13.557 1.00 0.00 O ATOM 407 CB LEU A 179 8.149 1.332 13.495 1.00 0.00 C ATOM 408 CG LEU A 179 7.416 0.013 13.742 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.411 -1.108 13.996 1.00 0.00 C ATOM 410 CD2 LEU A 179 6.458 0.152 14.915 1.00 0.00 C ATOM 0 H LEU A 179 6.818 1.005 11.435 1.00 0.00 H new ATOM 0 HA LEU A 179 6.474 2.683 13.558 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.995 1.141 12.835 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.556 1.686 14.442 1.00 0.00 H new ATOM 0 HG LEU A 179 6.838 -0.235 12.852 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.873 -2.040 14.170 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.061 -1.221 13.128 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.014 -0.868 14.872 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.943 -0.795 15.079 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.017 0.421 15.811 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.726 0.930 14.697 1.00 0.00 H new ATOM 422 N ARG A 180 8.844 3.756 11.570 1.00 0.00 N ATOM 423 CA ARG A 180 9.705 4.889 11.260 1.00 0.00 C ATOM 424 C ARG A 180 8.946 5.964 10.488 1.00 0.00 C ATOM 425 O ARG A 180 9.525 6.674 9.662 1.00 0.00 O ATOM 426 CB ARG A 180 10.916 4.416 10.457 1.00 0.00 C ATOM 427 CG ARG A 180 12.023 3.836 11.322 1.00 0.00 C ATOM 428 CD ARG A 180 12.588 2.558 10.726 1.00 0.00 C ATOM 429 NE ARG A 180 11.766 1.393 11.052 1.00 0.00 N ATOM 430 CZ ARG A 180 12.191 0.136 10.944 1.00 0.00 C ATOM 431 NH1 ARG A 180 13.422 -0.122 10.523 1.00 0.00 N ATOM 432 NH2 ARG A 180 11.381 -0.867 11.257 1.00 0.00 N ATOM 0 H ARG A 180 8.826 3.032 10.852 1.00 0.00 H new ATOM 0 HA ARG A 180 10.044 5.328 12.198 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.594 3.663 9.738 1.00 0.00 H new ATOM 0 HB3 ARG A 180 11.313 5.254 9.885 1.00 0.00 H new ATOM 0 HG2 ARG A 180 12.821 4.570 11.433 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.636 3.632 12.321 1.00 0.00 H new ATOM 0 HD2 ARG A 180 12.657 2.662 9.643 1.00 0.00 H new ATOM 0 HD3 ARG A 180 13.601 2.402 11.096 1.00 0.00 H new ATOM 0 HE ARG A 180 10.814 1.553 11.381 1.00 0.00 H new ATOM 0 HH11 ARG A 180 14.049 0.645 10.280 1.00 0.00 H new ATOM 0 HH12 ARG A 180 13.742 -1.087 10.442 1.00 0.00 H new ATOM 0 HH21 ARG A 180 10.433 -0.675 11.580 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.706 -1.830 11.174 1.00 0.00 H new HETATM 446 N HSL A 181 7.600 6.074 10.784 1.00 0.00 N HETATM 447 CA HSL A 181 6.742 7.046 10.137 1.00 0.00 C HETATM 448 C HSL A 181 6.142 8.033 11.129 1.00 0.00 C HETATM 449 O HSL A 181 6.703 8.953 11.678 1.00 0.00 O HETATM 450 CB HSL A 181 5.512 6.449 9.471 1.00 0.00 C HETATM 451 CG HSL A 181 4.458 6.612 10.554 1.00 0.00 C HETATM 452 OD HSL A 181 4.847 7.726 11.317 1.00 0.00 O HETATM 0 HG3 HSL A 181 3.471 6.765 10.117 1.00 0.00 H new HETATM 0 HG2 HSL A 181 4.396 5.718 11.174 1.00 0.00 H new HETATM 0 HB3 HSL A 181 5.244 6.980 8.557 1.00 0.00 H new HETATM 0 HB2 HSL A 181 5.661 5.404 9.200 1.00 0.00 H new HETATM 0 HA HSL A 181 7.414 7.503 9.411 1.00 0.00 H new TER 459 HSL A 181