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=-0.00174 X(o=-0.0017,f=-0.2) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -6.789 -0.877 -3.231 1.00 0.00 N ATOM 2 CA PHE A 155 -7.745 -0.019 -3.978 1.00 0.00 C ATOM 3 C PHE A 155 -7.015 1.064 -4.766 1.00 0.00 C ATOM 4 O PHE A 155 -5.923 1.490 -4.389 1.00 0.00 O ATOM 5 CB PHE A 155 -8.714 0.614 -2.979 1.00 0.00 C ATOM 6 CG PHE A 155 -9.370 -0.384 -2.067 1.00 0.00 C ATOM 7 CD1 PHE A 155 -9.969 -1.522 -2.580 1.00 0.00 C ATOM 8 CD2 PHE A 155 -9.386 -0.182 -0.696 1.00 0.00 C ATOM 9 CE1 PHE A 155 -10.572 -2.443 -1.744 1.00 0.00 C ATOM 10 CE2 PHE A 155 -9.987 -1.099 0.146 1.00 0.00 C ATOM 11 CZ PHE A 155 -10.582 -2.230 -0.379 1.00 0.00 C ATOM 0 HA PHE A 155 -8.292 -0.632 -4.695 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -8.176 1.346 -2.377 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -9.485 1.156 -3.526 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -9.965 -1.692 -3.646 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -8.924 0.701 -0.281 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -11.034 -3.327 -2.157 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -9.991 -0.931 1.213 1.00 0.00 H new ATOM 0 HZ PHE A 155 -11.054 -2.947 0.277 1.00 0.00 H new ATOM 23 N LEU A 156 -7.622 1.500 -5.864 1.00 0.00 N ATOM 24 CA LEU A 156 -7.032 2.522 -6.708 1.00 0.00 C ATOM 25 C LEU A 156 -8.065 3.111 -7.664 1.00 0.00 C ATOM 26 O LEU A 156 -9.248 2.775 -7.599 1.00 0.00 O ATOM 27 CB LEU A 156 -5.873 1.926 -7.499 1.00 0.00 C ATOM 28 CG LEU A 156 -6.245 0.759 -8.417 1.00 0.00 C ATOM 29 CD1 LEU A 156 -6.905 1.267 -9.689 1.00 0.00 C ATOM 30 CD2 LEU A 156 -5.013 -0.069 -8.748 1.00 0.00 C ATOM 0 H LEU A 156 -8.526 1.157 -6.188 1.00 0.00 H new ATOM 0 HA LEU A 156 -6.666 3.326 -6.069 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -5.423 2.714 -8.103 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -5.111 1.587 -6.797 1.00 0.00 H new ATOM 0 HG LEU A 156 -6.958 0.123 -7.893 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -7.162 0.422 -10.328 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -7.811 1.818 -9.434 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -6.216 1.926 -10.218 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -5.294 -0.895 -9.401 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -4.278 0.558 -9.252 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -4.583 -0.465 -7.828 1.00 0.00 H new ATOM 42 N GLN A 157 -7.607 3.987 -8.553 1.00 0.00 N ATOM 43 CA GLN A 157 -8.490 4.620 -9.526 1.00 0.00 C ATOM 44 C GLN A 157 -7.686 5.366 -10.587 1.00 0.00 C ATOM 45 O GLN A 157 -7.406 4.824 -11.656 1.00 0.00 O ATOM 46 CB GLN A 157 -9.466 5.569 -8.823 1.00 0.00 C ATOM 47 CG GLN A 157 -10.891 5.042 -8.762 1.00 0.00 C ATOM 48 CD GLN A 157 -11.655 5.282 -10.048 1.00 0.00 C ATOM 49 OE1 GLN A 157 -11.688 6.399 -10.567 1.00 0.00 O ATOM 50 NE2 GLN A 157 -12.275 4.231 -10.573 1.00 0.00 N ATOM 0 H GLN A 157 -6.631 4.274 -8.620 1.00 0.00 H new ATOM 0 HA GLN A 157 -9.064 3.839 -10.025 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -9.112 5.754 -7.809 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -9.464 6.528 -9.341 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -10.871 3.973 -8.550 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -11.417 5.521 -7.936 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -12.222 3.324 -10.110 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -12.804 4.331 -11.439 1.00 0.00 H new ATOM 59 N SER A 158 -7.312 6.607 -10.291 1.00 0.00 N ATOM 60 CA SER A 158 -6.534 7.410 -11.228 1.00 0.00 C ATOM 61 C SER A 158 -5.074 6.967 -11.233 1.00 0.00 C ATOM 62 O SER A 158 -4.176 7.749 -10.923 1.00 0.00 O ATOM 63 CB SER A 158 -6.635 8.893 -10.868 1.00 0.00 C ATOM 64 OG SER A 158 -7.624 9.540 -11.650 1.00 0.00 O ATOM 0 H SER A 158 -7.534 7.077 -9.413 1.00 0.00 H new ATOM 0 HA SER A 158 -6.943 7.263 -12.228 1.00 0.00 H new ATOM 0 HB2 SER A 158 -6.876 8.998 -9.810 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.670 9.375 -11.024 1.00 0.00 H new ATOM 0 HG SER A 158 -7.671 10.486 -11.400 1.00 0.00 H new ATOM 70 N ASP A 159 -4.845 5.702 -11.584 1.00 0.00 N ATOM 71 CA ASP A 159 -3.496 5.137 -11.630 1.00 0.00 C ATOM 72 C ASP A 159 -3.000 4.745 -10.237 1.00 0.00 C ATOM 73 O ASP A 159 -2.435 3.666 -10.059 1.00 0.00 O ATOM 74 CB ASP A 159 -2.515 6.121 -12.275 1.00 0.00 C ATOM 75 CG ASP A 159 -1.501 5.427 -13.162 1.00 0.00 C ATOM 76 OD1 ASP A 159 -0.531 4.856 -12.620 1.00 0.00 O ATOM 77 OD2 ASP A 159 -1.677 5.453 -14.398 1.00 0.00 O ATOM 0 H ASP A 159 -5.581 5.045 -11.842 1.00 0.00 H new ATOM 0 HA ASP A 159 -3.546 4.234 -12.239 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -3.071 6.850 -12.865 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -1.993 6.674 -11.494 1.00 0.00 H new ATOM 82 N VAL A 160 -3.205 5.625 -9.256 1.00 0.00 N ATOM 83 CA VAL A 160 -2.772 5.372 -7.879 1.00 0.00 C ATOM 84 C VAL A 160 -1.289 5.716 -7.699 1.00 0.00 C ATOM 85 O VAL A 160 -0.913 6.420 -6.762 1.00 0.00 O ATOM 86 CB VAL A 160 -3.052 3.905 -7.445 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.769 3.094 -7.297 1.00 0.00 C ATOM 88 CG2 VAL A 160 -3.851 3.879 -6.151 1.00 0.00 C ATOM 0 H VAL A 160 -3.670 6.523 -9.389 1.00 0.00 H new ATOM 0 HA VAL A 160 -3.359 6.023 -7.231 1.00 0.00 H new ATOM 0 HB VAL A 160 -3.639 3.438 -8.236 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -2.015 2.077 -6.993 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -1.242 3.070 -8.251 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -1.132 3.555 -6.542 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -4.039 2.845 -5.860 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -3.287 4.380 -5.365 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -4.801 4.393 -6.299 1.00 0.00 H new ATOM 98 N PHE A 161 -0.458 5.219 -8.614 1.00 0.00 N ATOM 99 CA PHE A 161 0.980 5.471 -8.585 1.00 0.00 C ATOM 100 C PHE A 161 1.304 6.875 -9.089 1.00 0.00 C ATOM 101 O PHE A 161 2.401 7.125 -9.590 1.00 0.00 O ATOM 102 CB PHE A 161 1.719 4.430 -9.431 1.00 0.00 C ATOM 103 CG PHE A 161 2.076 3.169 -8.688 1.00 0.00 C ATOM 104 CD1 PHE A 161 1.473 2.859 -7.477 1.00 0.00 C ATOM 105 CD2 PHE A 161 3.016 2.293 -9.206 1.00 0.00 C ATOM 106 CE1 PHE A 161 1.803 1.700 -6.800 1.00 0.00 C ATOM 107 CE2 PHE A 161 3.348 1.133 -8.533 1.00 0.00 C ATOM 108 CZ PHE A 161 2.741 0.836 -7.328 1.00 0.00 C ATOM 0 H PHE A 161 -0.761 4.633 -9.392 1.00 0.00 H new ATOM 0 HA PHE A 161 1.313 5.394 -7.550 1.00 0.00 H new ATOM 0 HB2 PHE A 161 1.099 4.169 -10.289 1.00 0.00 H new ATOM 0 HB3 PHE A 161 2.632 4.878 -9.822 1.00 0.00 H new ATOM 0 HD1 PHE A 161 0.738 3.531 -7.059 1.00 0.00 H new ATOM 0 HD2 PHE A 161 3.495 2.520 -10.147 1.00 0.00 H new ATOM 0 HE1 PHE A 161 1.327 1.471 -5.858 1.00 0.00 H new ATOM 0 HE2 PHE A 161 4.082 0.459 -8.949 1.00 0.00 H new ATOM 0 HZ PHE A 161 3.000 -0.070 -6.800 1.00 0.00 H new ATOM 118 N PHE A 162 0.346 7.782 -8.952 1.00 0.00 N ATOM 119 CA PHE A 162 0.517 9.160 -9.391 1.00 0.00 C ATOM 120 C PHE A 162 -0.529 10.075 -8.758 1.00 0.00 C ATOM 121 O PHE A 162 -0.503 11.289 -8.963 1.00 0.00 O ATOM 122 CB PHE A 162 0.422 9.260 -10.912 1.00 0.00 C ATOM 123 CG PHE A 162 1.618 8.698 -11.628 1.00 0.00 C ATOM 124 CD1 PHE A 162 2.837 9.356 -11.590 1.00 0.00 C ATOM 125 CD2 PHE A 162 1.523 7.511 -12.336 1.00 0.00 C ATOM 126 CE1 PHE A 162 3.940 8.840 -12.245 1.00 0.00 C ATOM 127 CE2 PHE A 162 2.622 6.990 -12.993 1.00 0.00 C ATOM 128 CZ PHE A 162 3.832 7.655 -12.946 1.00 0.00 C ATOM 0 H PHE A 162 -0.565 7.585 -8.537 1.00 0.00 H new ATOM 0 HA PHE A 162 1.508 9.483 -9.070 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -0.472 8.734 -11.247 1.00 0.00 H new ATOM 0 HB3 PHE A 162 0.300 10.306 -11.192 1.00 0.00 H new ATOM 0 HD1 PHE A 162 2.927 10.283 -11.042 1.00 0.00 H new ATOM 0 HD2 PHE A 162 0.580 6.987 -12.375 1.00 0.00 H new ATOM 0 HE1 PHE A 162 4.884 9.363 -12.208 1.00 0.00 H new ATOM 0 HE2 PHE A 162 2.535 6.064 -13.542 1.00 0.00 H new ATOM 0 HZ PHE A 162 4.692 7.249 -13.457 1.00 0.00 H new ATOM 138 N LEU A 163 -1.427 9.502 -7.954 1.00 0.00 N ATOM 139 CA LEU A 163 -2.434 10.291 -7.269 1.00 0.00 C ATOM 140 C LEU A 163 -1.725 11.215 -6.304 1.00 0.00 C ATOM 141 O LEU A 163 -2.104 12.371 -6.116 1.00 0.00 O ATOM 142 CB LEU A 163 -3.391 9.379 -6.506 1.00 0.00 C ATOM 143 CG LEU A 163 -4.787 9.258 -7.104 1.00 0.00 C ATOM 144 CD1 LEU A 163 -5.615 10.494 -6.788 1.00 0.00 C ATOM 145 CD2 LEU A 163 -4.715 9.026 -8.607 1.00 0.00 C ATOM 0 H LEU A 163 -1.472 8.500 -7.767 1.00 0.00 H new ATOM 0 HA LEU A 163 -3.015 10.866 -7.991 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -2.950 8.384 -6.448 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -3.482 9.747 -5.484 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.276 8.395 -6.653 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -6.608 10.388 -7.224 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -5.703 10.606 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -5.128 11.375 -7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -5.724 8.943 -9.011 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -4.202 9.863 -9.080 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -4.167 8.105 -8.807 1.00 0.00 H new ATOM 157 N PHE A 164 -0.666 10.676 -5.713 1.00 0.00 N ATOM 158 CA PHE A 164 0.156 11.421 -4.770 1.00 0.00 C ATOM 159 C PHE A 164 -0.607 11.745 -3.487 1.00 0.00 C ATOM 160 O PHE A 164 -0.130 12.513 -2.651 1.00 0.00 O ATOM 161 CB PHE A 164 0.658 12.710 -5.431 1.00 0.00 C ATOM 162 CG PHE A 164 1.926 13.264 -4.833 1.00 0.00 C ATOM 163 CD1 PHE A 164 2.451 12.749 -3.655 1.00 0.00 C ATOM 164 CD2 PHE A 164 2.594 14.307 -5.456 1.00 0.00 C ATOM 165 CE1 PHE A 164 3.614 13.264 -3.114 1.00 0.00 C ATOM 166 CE2 PHE A 164 3.757 14.825 -4.919 1.00 0.00 C ATOM 167 CZ PHE A 164 4.268 14.303 -3.747 1.00 0.00 C ATOM 0 H PHE A 164 -0.355 9.718 -5.873 1.00 0.00 H new ATOM 0 HA PHE A 164 1.006 10.797 -4.494 1.00 0.00 H new ATOM 0 HB2 PHE A 164 0.824 12.519 -6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -0.123 13.467 -5.362 1.00 0.00 H new ATOM 0 HD1 PHE A 164 1.944 11.936 -3.156 1.00 0.00 H new ATOM 0 HD2 PHE A 164 2.200 14.720 -6.373 1.00 0.00 H new ATOM 0 HE1 PHE A 164 4.011 12.854 -2.197 1.00 0.00 H new ATOM 0 HE2 PHE A 164 4.266 15.638 -5.416 1.00 0.00 H new ATOM 0 HZ PHE A 164 5.177 14.706 -3.326 1.00 0.00 H new ATOM 177 N LEU A 165 -1.784 11.146 -3.322 1.00 0.00 N ATOM 178 CA LEU A 165 -2.584 11.370 -2.127 1.00 0.00 C ATOM 179 C LEU A 165 -1.892 10.773 -0.910 1.00 0.00 C ATOM 180 O LEU A 165 -1.622 11.467 0.070 1.00 0.00 O ATOM 181 CB LEU A 165 -3.973 10.752 -2.286 1.00 0.00 C ATOM 182 CG LEU A 165 -5.107 11.759 -2.485 1.00 0.00 C ATOM 183 CD1 LEU A 165 -5.339 12.559 -1.214 1.00 0.00 C ATOM 184 CD2 LEU A 165 -4.797 12.685 -3.651 1.00 0.00 C ATOM 0 H LEU A 165 -2.201 10.506 -3.998 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.692 12.445 -1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -3.957 10.072 -3.138 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.191 10.151 -1.403 1.00 0.00 H new ATOM 0 HG LEU A 165 -6.020 11.210 -2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -6.149 13.270 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.605 11.883 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -4.429 13.099 -0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -5.614 13.395 -3.779 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -3.873 13.227 -3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -4.681 12.097 -4.562 1.00 0.00 H new ATOM 196 N LEU A 166 -1.611 9.477 -0.986 1.00 0.00 N ATOM 197 CA LEU A 166 -0.952 8.771 0.099 1.00 0.00 C ATOM 198 C LEU A 166 -0.384 7.446 -0.412 1.00 0.00 C ATOM 199 O LEU A 166 -1.131 6.512 -0.699 1.00 0.00 O ATOM 200 CB LEU A 166 -1.945 8.570 1.262 1.00 0.00 C ATOM 201 CG LEU A 166 -2.306 7.121 1.628 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.107 6.396 2.221 1.00 0.00 C ATOM 203 CD2 LEU A 166 -3.476 7.101 2.601 1.00 0.00 C ATOM 0 H LEU A 166 -1.832 8.894 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.115 9.359 0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.530 9.050 2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.867 9.097 1.016 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.599 6.599 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -1.388 5.373 2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.295 6.382 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.778 6.913 3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -3.722 6.069 2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -3.204 7.641 3.508 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -4.341 7.578 2.140 1.00 0.00 H new ATOM 215 N PRO A 167 0.949 7.350 -0.558 1.00 0.00 N ATOM 216 CA PRO A 167 1.593 6.138 -1.057 1.00 0.00 C ATOM 217 C PRO A 167 1.726 5.055 0.006 1.00 0.00 C ATOM 218 O PRO A 167 2.500 5.191 0.953 1.00 0.00 O ATOM 219 CB PRO A 167 2.971 6.620 -1.484 1.00 0.00 C ATOM 220 CG PRO A 167 3.260 7.774 -0.584 1.00 0.00 C ATOM 221 CD PRO A 167 1.930 8.417 -0.275 1.00 0.00 C ATOM 0 HA PRO A 167 1.011 5.679 -1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 167 3.718 5.834 -1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.979 6.922 -2.531 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.752 7.440 0.330 1.00 0.00 H new ATOM 0 HG3 PRO A 167 3.932 8.484 -1.066 1.00 0.00 H new ATOM 0 HD2 PRO A 167 1.876 8.745 0.763 1.00 0.00 H new ATOM 0 HD3 PRO A 167 1.756 9.295 -0.897 1.00 0.00 H new ATOM 229 N PRO A 168 0.973 3.956 -0.146 1.00 0.00 N ATOM 230 CA PRO A 168 1.003 2.830 0.792 1.00 0.00 C ATOM 231 C PRO A 168 2.147 1.860 0.505 1.00 0.00 C ATOM 232 O PRO A 168 1.989 0.649 0.638 1.00 0.00 O ATOM 233 CB PRO A 168 -0.334 2.154 0.517 1.00 0.00 C ATOM 234 CG PRO A 168 -0.535 2.359 -0.945 1.00 0.00 C ATOM 235 CD PRO A 168 0.025 3.718 -1.253 1.00 0.00 C ATOM 0 HA PRO A 168 1.155 3.148 1.823 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.308 1.095 0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.138 2.604 1.099 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.025 1.587 -1.521 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.592 2.304 -1.205 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.525 3.737 -2.221 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.756 4.477 -1.283 1.00 0.00 H new ATOM 243 N ILE A 169 3.294 2.392 0.099 1.00 0.00 N ATOM 244 CA ILE A 169 4.451 1.563 -0.218 1.00 0.00 C ATOM 245 C ILE A 169 5.139 1.049 1.044 1.00 0.00 C ATOM 246 O ILE A 169 5.525 -0.111 1.120 1.00 0.00 O ATOM 247 CB ILE A 169 5.468 2.341 -1.082 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.334 1.374 -1.891 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.337 3.255 -0.227 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.029 2.026 -3.067 1.00 0.00 C ATOM 0 H ILE A 169 3.448 3.393 -0.018 1.00 0.00 H new ATOM 0 HA ILE A 169 4.083 0.706 -0.783 1.00 0.00 H new ATOM 0 HB ILE A 169 4.908 2.969 -1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.084 0.934 -1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.710 0.557 -2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.042 3.788 -0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.705 3.973 0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.886 2.658 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.625 1.282 -3.595 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.284 2.442 -3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.679 2.824 -2.709 1.00 0.00 H new ATOM 262 N ILE A 170 5.295 1.937 2.016 1.00 0.00 N ATOM 263 CA ILE A 170 5.951 1.610 3.282 1.00 0.00 C ATOM 264 C ILE A 170 5.045 0.805 4.211 1.00 0.00 C ATOM 265 O ILE A 170 5.435 -0.249 4.712 1.00 0.00 O ATOM 266 CB ILE A 170 6.406 2.886 4.021 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.178 3.807 3.074 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.257 2.524 5.229 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.352 4.960 2.546 1.00 0.00 C ATOM 0 H ILE A 170 4.973 2.903 1.953 1.00 0.00 H new ATOM 0 HA ILE A 170 6.818 1.002 3.024 1.00 0.00 H new ATOM 0 HB ILE A 170 5.521 3.418 4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.049 4.203 3.596 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.549 3.221 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.570 3.435 5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.674 1.907 5.913 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.137 1.971 4.901 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.963 5.571 1.882 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.495 4.572 1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.002 5.569 3.380 1.00 0.00 H new ATOM 281 N LEU A 171 3.837 1.307 4.450 1.00 0.00 N ATOM 282 CA LEU A 171 2.895 0.623 5.329 1.00 0.00 C ATOM 283 C LEU A 171 2.500 -0.721 4.724 1.00 0.00 C ATOM 284 O LEU A 171 2.611 -1.763 5.366 1.00 0.00 O ATOM 285 CB LEU A 171 1.665 1.517 5.583 1.00 0.00 C ATOM 286 CG LEU A 171 0.292 0.915 5.248 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.768 1.444 6.203 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.089 1.222 3.805 1.00 0.00 C ATOM 0 H LEU A 171 3.489 2.179 4.050 1.00 0.00 H new ATOM 0 HA LEU A 171 3.369 0.429 6.291 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.664 1.802 6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.785 2.433 5.004 1.00 0.00 H new ATOM 0 HG LEU A 171 0.353 -0.167 5.365 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.735 1.007 5.952 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.503 1.175 7.226 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.826 2.529 6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.064 0.788 3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.132 2.302 3.662 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.657 0.797 3.133 1.00 0.00 H new ATOM 300 N ASP A 172 2.056 -0.685 3.478 1.00 0.00 N ATOM 301 CA ASP A 172 1.661 -1.892 2.767 1.00 0.00 C ATOM 302 C ASP A 172 2.883 -2.709 2.342 1.00 0.00 C ATOM 303 O ASP A 172 2.742 -3.774 1.741 1.00 0.00 O ATOM 304 CB ASP A 172 0.813 -1.545 1.542 1.00 0.00 C ATOM 305 CG ASP A 172 -0.329 -2.522 1.336 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.317 -2.448 2.096 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.234 -3.361 0.416 1.00 0.00 O ATOM 0 H ASP A 172 1.959 0.173 2.934 1.00 0.00 H new ATOM 0 HA ASP A 172 1.064 -2.496 3.450 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.411 -0.538 1.655 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.446 -1.538 0.655 1.00 0.00 H new ATOM 312 N ALA A 173 4.084 -2.218 2.663 1.00 0.00 N ATOM 313 CA ALA A 173 5.303 -2.933 2.311 1.00 0.00 C ATOM 314 C ALA A 173 5.445 -4.157 3.201 1.00 0.00 C ATOM 315 O ALA A 173 5.285 -5.293 2.757 1.00 0.00 O ATOM 316 CB ALA A 173 6.524 -2.036 2.460 1.00 0.00 C ATOM 0 H ALA A 173 4.232 -1.339 3.160 1.00 0.00 H new ATOM 0 HA ALA A 173 5.237 -3.243 1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.421 -2.594 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.423 -1.172 1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.603 -1.698 3.493 1.00 0.00 H new ATOM 322 N GLY A 174 5.719 -3.899 4.472 1.00 0.00 N ATOM 323 CA GLY A 174 5.852 -4.964 5.443 1.00 0.00 C ATOM 324 C GLY A 174 4.851 -4.813 6.577 1.00 0.00 C ATOM 325 O GLY A 174 4.677 -5.724 7.385 1.00 0.00 O ATOM 0 H GLY A 174 5.853 -2.961 4.850 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.704 -5.926 4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.864 -4.965 5.848 1.00 0.00 H new ATOM 329 N TYR A 175 4.196 -3.647 6.631 1.00 0.00 N ATOM 330 CA TYR A 175 3.203 -3.345 7.661 1.00 0.00 C ATOM 331 C TYR A 175 3.851 -3.150 9.037 1.00 0.00 C ATOM 332 O TYR A 175 3.243 -2.570 9.936 1.00 0.00 O ATOM 333 CB TYR A 175 2.136 -4.448 7.721 1.00 0.00 C ATOM 334 CG TYR A 175 1.338 -4.468 9.008 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.307 -3.562 9.226 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.617 -5.395 10.005 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.421 -3.578 10.401 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.894 -5.417 11.182 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.124 -4.508 11.375 1.00 0.00 C ATOM 340 OH TYR A 175 -0.846 -4.527 12.546 1.00 0.00 O ATOM 0 H TYR A 175 4.341 -2.890 5.963 1.00 0.00 H new ATOM 0 HA TYR A 175 2.723 -2.405 7.388 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.450 -4.321 6.883 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.621 -5.415 7.592 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.071 -2.833 8.465 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.413 -6.110 9.857 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.218 -2.866 10.555 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.125 -6.143 11.947 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.511 -5.243 13.125 1.00 0.00 H new ATOM 350 N PHE A 176 5.082 -3.630 9.200 1.00 0.00 N ATOM 351 CA PHE A 176 5.791 -3.496 10.466 1.00 0.00 C ATOM 352 C PHE A 176 6.747 -2.306 10.425 1.00 0.00 C ATOM 353 O PHE A 176 7.696 -2.232 11.204 1.00 0.00 O ATOM 354 CB PHE A 176 6.567 -4.779 10.774 1.00 0.00 C ATOM 355 CG PHE A 176 6.431 -5.238 12.198 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.866 -4.438 13.243 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.869 -6.471 12.491 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.743 -4.860 14.554 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.744 -6.897 13.800 1.00 0.00 C ATOM 360 CZ PHE A 176 6.183 -6.091 14.832 1.00 0.00 C ATOM 0 H PHE A 176 5.607 -4.114 8.471 1.00 0.00 H new ATOM 0 HA PHE A 176 5.058 -3.325 11.254 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.220 -5.571 10.111 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.622 -4.617 10.552 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.306 -3.475 13.031 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.525 -7.106 11.688 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.085 -4.227 15.360 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.303 -7.859 14.016 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.088 -6.423 15.855 1.00 0.00 H new ATOM 370 N LEU A 177 6.492 -1.380 9.505 1.00 0.00 N ATOM 371 CA LEU A 177 7.328 -0.198 9.355 1.00 0.00 C ATOM 372 C LEU A 177 6.883 0.927 10.291 1.00 0.00 C ATOM 373 O LEU A 177 7.712 1.555 10.948 1.00 0.00 O ATOM 374 CB LEU A 177 7.306 0.284 7.905 1.00 0.00 C ATOM 375 CG LEU A 177 8.026 -0.632 6.916 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.427 -0.957 7.408 1.00 0.00 C ATOM 377 CD2 LEU A 177 7.226 -1.907 6.694 1.00 0.00 C ATOM 0 H LEU A 177 5.710 -1.428 8.852 1.00 0.00 H new ATOM 0 HA LEU A 177 8.347 -0.475 9.626 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.269 0.394 7.589 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.760 1.274 7.859 1.00 0.00 H new ATOM 0 HG LEU A 177 8.113 -0.110 5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.922 -1.610 6.690 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.998 -0.035 7.514 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.366 -1.459 8.373 1.00 0.00 H new ATOM 0 HD21 LEU A 177 7.752 -2.548 5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 177 7.108 -2.432 7.642 1.00 0.00 H new ATOM 0 HD23 LEU A 177 6.244 -1.655 6.294 1.00 0.00 H new ATOM 389 N PRO A 178 5.566 1.207 10.363 1.00 0.00 N ATOM 390 CA PRO A 178 5.036 2.268 11.224 1.00 0.00 C ATOM 391 C PRO A 178 5.392 2.055 12.696 1.00 0.00 C ATOM 392 O PRO A 178 6.298 2.701 13.220 1.00 0.00 O ATOM 393 CB PRO A 178 3.517 2.197 11.001 1.00 0.00 C ATOM 394 CG PRO A 178 3.356 1.496 9.697 1.00 0.00 C ATOM 395 CD PRO A 178 4.496 0.523 9.615 1.00 0.00 C ATOM 0 HA PRO A 178 5.458 3.242 10.978 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.024 1.652 11.806 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.075 3.193 10.972 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.397 0.981 9.645 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.383 2.202 8.867 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.241 -0.438 10.062 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.786 0.327 8.583 1.00 0.00 H new ATOM 403 N LEU A 179 4.678 1.149 13.363 1.00 0.00 N ATOM 404 CA LEU A 179 4.928 0.863 14.771 1.00 0.00 C ATOM 405 C LEU A 179 4.905 2.144 15.593 1.00 0.00 C ATOM 406 O LEU A 179 5.827 2.422 16.361 1.00 0.00 O ATOM 407 CB LEU A 179 6.268 0.146 14.949 1.00 0.00 C ATOM 408 CG LEU A 179 6.194 -1.182 15.703 1.00 0.00 C ATOM 409 CD1 LEU A 179 5.886 -0.944 17.174 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.147 -2.093 15.079 1.00 0.00 C ATOM 0 H LEU A 179 3.923 0.602 12.949 1.00 0.00 H new ATOM 0 HA LEU A 179 4.134 0.207 15.127 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.700 -0.036 13.965 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.951 0.810 15.479 1.00 0.00 H new ATOM 0 HG LEU A 179 7.164 -1.673 15.630 1.00 0.00 H new ATOM 0 HD11 LEU A 179 5.837 -1.900 17.695 1.00 0.00 H new ATOM 0 HD12 LEU A 179 6.671 -0.330 17.615 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.929 -0.431 17.267 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.109 -3.033 15.629 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.172 -1.608 15.121 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.410 -2.291 14.040 1.00 0.00 H new ATOM 422 N ARG A 180 3.844 2.919 15.426 1.00 0.00 N ATOM 423 CA ARG A 180 3.694 4.175 16.152 1.00 0.00 C ATOM 424 C ARG A 180 4.762 5.180 15.732 1.00 0.00 C ATOM 425 O ARG A 180 5.360 5.856 16.572 1.00 0.00 O ATOM 426 CB ARG A 180 3.784 3.924 17.660 1.00 0.00 C ATOM 427 CG ARG A 180 2.708 2.989 18.184 1.00 0.00 C ATOM 428 CD ARG A 180 1.456 3.751 18.584 1.00 0.00 C ATOM 429 NE ARG A 180 0.239 3.015 18.251 1.00 0.00 N ATOM 430 CZ ARG A 180 -0.948 3.260 18.801 1.00 0.00 C ATOM 431 NH1 ARG A 180 -1.082 4.221 19.708 1.00 0.00 N ATOM 432 NH2 ARG A 180 -2.004 2.543 18.444 1.00 0.00 N ATOM 0 H ARG A 180 3.073 2.702 14.794 1.00 0.00 H new ATOM 0 HA ARG A 180 2.716 4.591 15.912 1.00 0.00 H new ATOM 0 HB2 ARG A 180 4.763 3.505 17.893 1.00 0.00 H new ATOM 0 HB3 ARG A 180 3.712 4.877 18.184 1.00 0.00 H new ATOM 0 HG2 ARG A 180 2.459 2.254 17.419 1.00 0.00 H new ATOM 0 HG3 ARG A 180 3.090 2.438 19.043 1.00 0.00 H new ATOM 0 HD2 ARG A 180 1.479 3.949 19.656 1.00 0.00 H new ATOM 0 HD3 ARG A 180 1.444 4.718 18.082 1.00 0.00 H new ATOM 0 HE ARG A 180 0.303 2.270 17.557 1.00 0.00 H new ATOM 0 HH11 ARG A 180 -0.273 4.776 19.986 1.00 0.00 H new ATOM 0 HH12 ARG A 180 -1.994 4.404 20.126 1.00 0.00 H new ATOM 0 HH21 ARG A 180 -1.907 1.804 17.748 1.00 0.00 H new ATOM 0 HH22 ARG A 180 -2.914 2.730 18.865 1.00 0.00 H new HETATM 446 N HSL A 181 4.995 5.267 14.372 1.00 0.00 N HETATM 447 CA HSL A 181 5.976 6.174 13.813 1.00 0.00 C HETATM 448 C HSL A 181 5.347 7.204 12.885 1.00 0.00 C HETATM 449 O HSL A 181 4.295 7.778 13.034 1.00 0.00 O HETATM 450 CB HSL A 181 7.010 5.502 12.924 1.00 0.00 C HETATM 451 CG HSL A 181 7.315 6.596 11.912 1.00 0.00 C HETATM 452 OD HSL A 181 6.159 7.391 11.832 1.00 0.00 O HETATM 0 HG3 HSL A 181 8.174 7.189 12.227 1.00 0.00 H new HETATM 0 HG2 HSL A 181 7.562 6.169 10.940 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.897 5.204 13.483 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.617 4.604 12.448 1.00 0.00 H new HETATM 0 HA HSL A 181 6.429 6.606 14.705 1.00 0.00 H new TER 459 HSL A 181