USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 3.657 6.443 -12.757 1.00 0.00 N ATOM 2 CA PHE A 155 2.292 6.575 -13.331 1.00 0.00 C ATOM 3 C PHE A 155 1.919 8.029 -13.578 1.00 0.00 C ATOM 4 O PHE A 155 0.889 8.323 -14.182 1.00 0.00 O ATOM 5 CB PHE A 155 1.296 5.931 -12.370 1.00 0.00 C ATOM 6 CG PHE A 155 0.269 5.066 -13.046 1.00 0.00 C ATOM 7 CD1 PHE A 155 -0.261 5.421 -14.276 1.00 0.00 C ATOM 8 CD2 PHE A 155 -0.167 3.894 -12.447 1.00 0.00 C ATOM 9 CE1 PHE A 155 -1.205 4.626 -14.897 1.00 0.00 C ATOM 10 CE2 PHE A 155 -1.112 3.095 -13.062 1.00 0.00 C ATOM 11 CZ PHE A 155 -1.632 3.461 -14.289 1.00 0.00 C ATOM 0 HA PHE A 155 2.269 6.071 -14.297 1.00 0.00 H new ATOM 0 HB2 PHE A 155 1.843 5.329 -11.645 1.00 0.00 H new ATOM 0 HB3 PHE A 155 0.785 6.716 -11.812 1.00 0.00 H new ATOM 0 HD1 PHE A 155 0.068 6.331 -14.756 1.00 0.00 H new ATOM 0 HD2 PHE A 155 0.237 3.602 -11.489 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -1.609 4.915 -15.856 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -1.444 2.185 -12.584 1.00 0.00 H new ATOM 0 HZ PHE A 155 -2.370 2.838 -14.772 1.00 0.00 H new ATOM 23 N LEU A 156 2.762 8.934 -13.109 1.00 0.00 N ATOM 24 CA LEU A 156 2.528 10.357 -13.278 1.00 0.00 C ATOM 25 C LEU A 156 1.286 10.801 -12.513 1.00 0.00 C ATOM 26 O LEU A 156 0.160 10.476 -12.894 1.00 0.00 O ATOM 27 CB LEU A 156 2.390 10.709 -14.763 1.00 0.00 C ATOM 28 CG LEU A 156 3.678 11.181 -15.438 1.00 0.00 C ATOM 29 CD1 LEU A 156 3.456 11.381 -16.930 1.00 0.00 C ATOM 30 CD2 LEU A 156 4.176 12.466 -14.794 1.00 0.00 C ATOM 0 H LEU A 156 3.619 8.706 -12.605 1.00 0.00 H new ATOM 0 HA LEU A 156 3.389 10.888 -12.872 1.00 0.00 H new ATOM 0 HB2 LEU A 156 2.019 9.833 -15.295 1.00 0.00 H new ATOM 0 HB3 LEU A 156 1.636 11.489 -14.867 1.00 0.00 H new ATOM 0 HG LEU A 156 4.439 10.412 -15.305 1.00 0.00 H new ATOM 0 HD11 LEU A 156 4.383 11.717 -17.394 1.00 0.00 H new ATOM 0 HD12 LEU A 156 3.145 10.439 -17.381 1.00 0.00 H new ATOM 0 HD13 LEU A 156 2.680 12.131 -17.085 1.00 0.00 H new ATOM 0 HD21 LEU A 156 5.094 12.788 -15.287 1.00 0.00 H new ATOM 0 HD22 LEU A 156 3.418 13.242 -14.897 1.00 0.00 H new ATOM 0 HD23 LEU A 156 4.374 12.290 -13.737 1.00 0.00 H new ATOM 42 N GLN A 157 1.496 11.545 -11.431 1.00 0.00 N ATOM 43 CA GLN A 157 0.392 12.032 -10.613 1.00 0.00 C ATOM 44 C GLN A 157 0.869 13.074 -9.614 1.00 0.00 C ATOM 45 O GLN A 157 0.618 14.269 -9.769 1.00 0.00 O ATOM 46 CB GLN A 157 -0.289 10.870 -9.884 1.00 0.00 C ATOM 47 CG GLN A 157 -1.781 11.074 -9.676 1.00 0.00 C ATOM 48 CD GLN A 157 -2.124 11.459 -8.251 1.00 0.00 C ATOM 49 OE1 GLN A 157 -2.321 12.635 -7.943 1.00 0.00 O ATOM 50 NE2 GLN A 157 -2.198 10.467 -7.371 1.00 0.00 N ATOM 0 H GLN A 157 2.420 11.823 -11.101 1.00 0.00 H new ATOM 0 HA GLN A 157 -0.334 12.504 -11.276 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -0.132 9.953 -10.452 1.00 0.00 H new ATOM 0 HB3 GLN A 157 0.189 10.730 -8.914 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -2.136 11.851 -10.354 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -2.309 10.157 -9.938 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -2.027 9.507 -7.669 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -2.426 10.665 -6.397 1.00 0.00 H new ATOM 59 N SER A 158 1.559 12.605 -8.597 1.00 0.00 N ATOM 60 CA SER A 158 2.093 13.466 -7.556 1.00 0.00 C ATOM 61 C SER A 158 3.015 12.663 -6.658 1.00 0.00 C ATOM 62 O SER A 158 4.030 13.163 -6.173 1.00 0.00 O ATOM 63 CB SER A 158 0.962 14.090 -6.737 1.00 0.00 C ATOM 64 OG SER A 158 1.467 14.740 -5.583 1.00 0.00 O ATOM 0 H SER A 158 1.768 11.615 -8.466 1.00 0.00 H new ATOM 0 HA SER A 158 2.658 14.274 -8.021 1.00 0.00 H new ATOM 0 HB2 SER A 158 0.416 14.806 -7.352 1.00 0.00 H new ATOM 0 HB3 SER A 158 0.253 13.317 -6.442 1.00 0.00 H new ATOM 0 HG SER A 158 0.725 15.132 -5.077 1.00 0.00 H new ATOM 70 N ASP A 159 2.652 11.402 -6.456 1.00 0.00 N ATOM 71 CA ASP A 159 3.443 10.506 -5.631 1.00 0.00 C ATOM 72 C ASP A 159 4.671 10.032 -6.399 1.00 0.00 C ATOM 73 O ASP A 159 5.801 10.241 -5.963 1.00 0.00 O ATOM 74 CB ASP A 159 2.602 9.305 -5.192 1.00 0.00 C ATOM 75 CG ASP A 159 2.015 9.487 -3.806 1.00 0.00 C ATOM 76 OD1 ASP A 159 2.722 10.024 -2.928 1.00 0.00 O ATOM 77 OD2 ASP A 159 0.848 9.093 -3.599 1.00 0.00 O ATOM 0 H ASP A 159 1.813 10.979 -6.854 1.00 0.00 H new ATOM 0 HA ASP A 159 3.769 11.047 -4.743 1.00 0.00 H new ATOM 0 HB2 ASP A 159 1.795 9.149 -5.908 1.00 0.00 H new ATOM 0 HB3 ASP A 159 3.220 8.407 -5.207 1.00 0.00 H new ATOM 82 N VAL A 160 4.434 9.406 -7.552 1.00 0.00 N ATOM 83 CA VAL A 160 5.511 8.899 -8.408 1.00 0.00 C ATOM 84 C VAL A 160 6.331 7.799 -7.718 1.00 0.00 C ATOM 85 O VAL A 160 6.520 6.717 -8.274 1.00 0.00 O ATOM 86 CB VAL A 160 6.434 10.051 -8.900 1.00 0.00 C ATOM 87 CG1 VAL A 160 7.793 10.046 -8.206 1.00 0.00 C ATOM 88 CG2 VAL A 160 6.609 9.979 -10.409 1.00 0.00 C ATOM 0 H VAL A 160 3.497 9.236 -7.919 1.00 0.00 H new ATOM 0 HA VAL A 160 5.034 8.450 -9.279 1.00 0.00 H new ATOM 0 HB VAL A 160 5.945 10.989 -8.638 1.00 0.00 H new ATOM 0 HG11 VAL A 160 8.398 10.869 -8.585 1.00 0.00 H new ATOM 0 HG12 VAL A 160 7.653 10.163 -7.131 1.00 0.00 H new ATOM 0 HG13 VAL A 160 8.300 9.102 -8.405 1.00 0.00 H new ATOM 0 HG21 VAL A 160 7.257 10.791 -10.739 1.00 0.00 H new ATOM 0 HG22 VAL A 160 7.059 9.023 -10.678 1.00 0.00 H new ATOM 0 HG23 VAL A 160 5.637 10.071 -10.893 1.00 0.00 H new ATOM 98 N PHE A 161 6.808 8.079 -6.508 1.00 0.00 N ATOM 99 CA PHE A 161 7.595 7.119 -5.743 1.00 0.00 C ATOM 100 C PHE A 161 6.718 5.993 -5.209 1.00 0.00 C ATOM 101 O PHE A 161 7.204 5.083 -4.537 1.00 0.00 O ATOM 102 CB PHE A 161 8.304 7.820 -4.584 1.00 0.00 C ATOM 103 CG PHE A 161 9.682 8.307 -4.928 1.00 0.00 C ATOM 104 CD1 PHE A 161 9.869 9.564 -5.480 1.00 0.00 C ATOM 105 CD2 PHE A 161 10.790 7.506 -4.702 1.00 0.00 C ATOM 106 CE1 PHE A 161 11.136 10.014 -5.799 1.00 0.00 C ATOM 107 CE2 PHE A 161 12.059 7.951 -5.018 1.00 0.00 C ATOM 108 CZ PHE A 161 12.233 9.206 -5.568 1.00 0.00 C ATOM 0 H PHE A 161 6.661 8.970 -6.034 1.00 0.00 H new ATOM 0 HA PHE A 161 8.340 6.687 -6.411 1.00 0.00 H new ATOM 0 HB2 PHE A 161 7.700 8.666 -4.258 1.00 0.00 H new ATOM 0 HB3 PHE A 161 8.371 7.132 -3.741 1.00 0.00 H new ATOM 0 HD1 PHE A 161 9.015 10.199 -5.663 1.00 0.00 H new ATOM 0 HD2 PHE A 161 10.660 6.523 -4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 161 11.269 10.996 -6.228 1.00 0.00 H new ATOM 0 HE2 PHE A 161 12.915 7.318 -4.835 1.00 0.00 H new ATOM 0 HZ PHE A 161 13.224 9.555 -5.817 1.00 0.00 H new ATOM 118 N PHE A 162 5.424 6.055 -5.508 1.00 0.00 N ATOM 119 CA PHE A 162 4.486 5.043 -5.057 1.00 0.00 C ATOM 120 C PHE A 162 3.211 5.063 -5.893 1.00 0.00 C ATOM 121 O PHE A 162 2.219 4.429 -5.535 1.00 0.00 O ATOM 122 CB PHE A 162 4.132 5.232 -3.582 1.00 0.00 C ATOM 123 CG PHE A 162 5.061 6.139 -2.823 1.00 0.00 C ATOM 124 CD1 PHE A 162 4.903 7.515 -2.877 1.00 0.00 C ATOM 125 CD2 PHE A 162 6.090 5.615 -2.058 1.00 0.00 C ATOM 126 CE1 PHE A 162 5.753 8.351 -2.181 1.00 0.00 C ATOM 127 CE2 PHE A 162 6.945 6.447 -1.359 1.00 0.00 C ATOM 128 CZ PHE A 162 6.776 7.818 -1.421 1.00 0.00 C ATOM 0 H PHE A 162 5.004 6.800 -6.063 1.00 0.00 H new ATOM 0 HA PHE A 162 4.975 4.076 -5.180 1.00 0.00 H new ATOM 0 HB2 PHE A 162 3.120 5.632 -3.514 1.00 0.00 H new ATOM 0 HB3 PHE A 162 4.123 4.256 -3.097 1.00 0.00 H new ATOM 0 HD1 PHE A 162 4.106 7.938 -3.470 1.00 0.00 H new ATOM 0 HD2 PHE A 162 6.226 4.545 -2.007 1.00 0.00 H new ATOM 0 HE1 PHE A 162 5.618 9.421 -2.231 1.00 0.00 H new ATOM 0 HE2 PHE A 162 7.744 6.027 -0.766 1.00 0.00 H new ATOM 0 HZ PHE A 162 7.442 8.471 -0.876 1.00 0.00 H new ATOM 138 N LEU A 163 3.255 5.750 -7.033 1.00 0.00 N ATOM 139 CA LEU A 163 2.114 5.787 -7.933 1.00 0.00 C ATOM 140 C LEU A 163 1.915 4.398 -8.520 1.00 0.00 C ATOM 141 O LEU A 163 0.907 4.108 -9.165 1.00 0.00 O ATOM 142 CB LEU A 163 2.356 6.793 -9.058 1.00 0.00 C ATOM 143 CG LEU A 163 1.598 8.107 -8.924 1.00 0.00 C ATOM 144 CD1 LEU A 163 2.133 9.120 -9.921 1.00 0.00 C ATOM 145 CD2 LEU A 163 0.106 7.885 -9.129 1.00 0.00 C ATOM 0 H LEU A 163 4.064 6.284 -7.350 1.00 0.00 H new ATOM 0 HA LEU A 163 1.225 6.094 -7.383 1.00 0.00 H new ATOM 0 HB2 LEU A 163 3.423 7.010 -9.107 1.00 0.00 H new ATOM 0 HB3 LEU A 163 2.082 6.328 -10.005 1.00 0.00 H new ATOM 0 HG LEU A 163 1.747 8.498 -7.918 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.585 10.057 -9.818 1.00 0.00 H new ATOM 0 HD12 LEU A 163 3.191 9.296 -9.729 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.007 8.736 -10.933 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -0.420 8.834 -9.030 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -0.068 7.476 -10.124 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -0.264 7.185 -8.380 1.00 0.00 H new ATOM 157 N PHE A 164 2.911 3.549 -8.286 1.00 0.00 N ATOM 158 CA PHE A 164 2.905 2.180 -8.777 1.00 0.00 C ATOM 159 C PHE A 164 2.018 1.283 -7.915 1.00 0.00 C ATOM 160 O PHE A 164 0.855 1.046 -8.245 1.00 0.00 O ATOM 161 CB PHE A 164 4.336 1.642 -8.781 1.00 0.00 C ATOM 162 CG PHE A 164 5.069 1.879 -10.069 1.00 0.00 C ATOM 163 CD1 PHE A 164 5.746 3.068 -10.289 1.00 0.00 C ATOM 164 CD2 PHE A 164 5.084 0.911 -11.061 1.00 0.00 C ATOM 165 CE1 PHE A 164 6.423 3.288 -11.473 1.00 0.00 C ATOM 166 CE2 PHE A 164 5.758 1.125 -12.247 1.00 0.00 C ATOM 167 CZ PHE A 164 6.429 2.315 -12.454 1.00 0.00 C ATOM 0 H PHE A 164 3.744 3.793 -7.750 1.00 0.00 H new ATOM 0 HA PHE A 164 2.500 2.177 -9.789 1.00 0.00 H new ATOM 0 HB2 PHE A 164 4.891 2.108 -7.967 1.00 0.00 H new ATOM 0 HB3 PHE A 164 4.312 0.571 -8.579 1.00 0.00 H new ATOM 0 HD1 PHE A 164 5.744 3.832 -9.526 1.00 0.00 H new ATOM 0 HD2 PHE A 164 4.562 -0.022 -10.904 1.00 0.00 H new ATOM 0 HE1 PHE A 164 6.947 4.219 -11.632 1.00 0.00 H new ATOM 0 HE2 PHE A 164 5.761 0.363 -13.012 1.00 0.00 H new ATOM 0 HZ PHE A 164 6.957 2.484 -13.381 1.00 0.00 H new ATOM 177 N LEU A 165 2.572 0.778 -6.815 1.00 0.00 N ATOM 178 CA LEU A 165 1.826 -0.097 -5.917 1.00 0.00 C ATOM 179 C LEU A 165 0.709 0.659 -5.209 1.00 0.00 C ATOM 180 O LEU A 165 -0.473 0.388 -5.422 1.00 0.00 O ATOM 181 CB LEU A 165 2.762 -0.727 -4.886 1.00 0.00 C ATOM 182 CG LEU A 165 2.868 -2.252 -4.955 1.00 0.00 C ATOM 183 CD1 LEU A 165 4.122 -2.668 -5.709 1.00 0.00 C ATOM 184 CD2 LEU A 165 2.861 -2.853 -3.556 1.00 0.00 C ATOM 0 H LEU A 165 3.533 0.960 -6.525 1.00 0.00 H new ATOM 0 HA LEU A 165 1.376 -0.885 -6.521 1.00 0.00 H new ATOM 0 HB2 LEU A 165 3.758 -0.303 -5.014 1.00 0.00 H new ATOM 0 HB3 LEU A 165 2.422 -0.446 -3.889 1.00 0.00 H new ATOM 0 HG LEU A 165 2.001 -2.631 -5.496 1.00 0.00 H new ATOM 0 HD11 LEU A 165 4.179 -3.756 -5.747 1.00 0.00 H new ATOM 0 HD12 LEU A 165 4.085 -2.271 -6.723 1.00 0.00 H new ATOM 0 HD13 LEU A 165 5.001 -2.276 -5.197 1.00 0.00 H new ATOM 0 HD21 LEU A 165 2.937 -3.938 -3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 165 3.708 -2.466 -2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 165 1.933 -2.586 -3.050 1.00 0.00 H new ATOM 196 N LEU A 166 1.097 1.603 -4.361 1.00 0.00 N ATOM 197 CA LEU A 166 0.137 2.397 -3.608 1.00 0.00 C ATOM 198 C LEU A 166 0.784 3.688 -3.108 1.00 0.00 C ATOM 199 O LEU A 166 1.998 3.744 -2.917 1.00 0.00 O ATOM 200 CB LEU A 166 -0.407 1.575 -2.437 1.00 0.00 C ATOM 201 CG LEU A 166 -1.924 1.362 -2.447 1.00 0.00 C ATOM 202 CD1 LEU A 166 -2.257 -0.114 -2.605 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.551 1.918 -1.177 1.00 0.00 C ATOM 0 H LEU A 166 2.073 1.837 -4.178 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.691 2.668 -4.263 1.00 0.00 H new ATOM 0 HB2 LEU A 166 0.082 0.601 -2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.130 2.069 -1.506 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.339 1.900 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -3.339 -0.244 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.843 -0.482 -3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.828 -0.675 -1.775 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -3.629 1.757 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.129 1.410 -0.310 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.345 2.986 -1.107 1.00 0.00 H new ATOM 215 N PRO A 167 -0.019 4.748 -2.902 1.00 0.00 N ATOM 216 CA PRO A 167 0.464 6.050 -2.442 1.00 0.00 C ATOM 217 C PRO A 167 1.587 5.964 -1.421 1.00 0.00 C ATOM 218 O PRO A 167 2.630 6.596 -1.586 1.00 0.00 O ATOM 219 CB PRO A 167 -0.784 6.714 -1.833 1.00 0.00 C ATOM 220 CG PRO A 167 -1.935 5.788 -2.106 1.00 0.00 C ATOM 221 CD PRO A 167 -1.466 4.775 -3.114 1.00 0.00 C ATOM 0 HA PRO A 167 0.904 6.613 -3.265 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -0.657 6.870 -0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.959 7.693 -2.279 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.258 5.296 -1.189 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -2.792 6.343 -2.489 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.917 3.797 -2.944 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.720 5.071 -4.132 1.00 0.00 H new ATOM 229 N PRO A 168 1.396 5.202 -0.345 1.00 0.00 N ATOM 230 CA PRO A 168 2.405 5.073 0.691 1.00 0.00 C ATOM 231 C PRO A 168 3.472 4.023 0.367 1.00 0.00 C ATOM 232 O PRO A 168 4.646 4.361 0.227 1.00 0.00 O ATOM 233 CB PRO A 168 1.570 4.692 1.902 1.00 0.00 C ATOM 234 CG PRO A 168 0.423 3.908 1.357 1.00 0.00 C ATOM 235 CD PRO A 168 0.181 4.424 -0.038 1.00 0.00 C ATOM 0 HA PRO A 168 2.992 5.981 0.828 1.00 0.00 H new ATOM 0 HB2 PRO A 168 2.150 4.100 2.610 1.00 0.00 H new ATOM 0 HB3 PRO A 168 1.224 5.577 2.435 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.652 2.843 1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.464 4.035 1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.040 3.608 -0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.713 5.045 -0.085 1.00 0.00 H new ATOM 243 N ILE A 169 3.065 2.761 0.236 1.00 0.00 N ATOM 244 CA ILE A 169 3.990 1.669 -0.086 1.00 0.00 C ATOM 245 C ILE A 169 4.759 1.179 1.144 1.00 0.00 C ATOM 246 O ILE A 169 5.004 -0.015 1.290 1.00 0.00 O ATOM 247 CB ILE A 169 4.993 2.081 -1.199 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.075 0.992 -2.273 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.380 2.366 -0.626 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.029 1.532 -3.685 1.00 0.00 C ATOM 0 H ILE A 169 2.095 2.466 0.348 1.00 0.00 H new ATOM 0 HA ILE A 169 3.374 0.847 -0.451 1.00 0.00 H new ATOM 0 HB ILE A 169 4.625 3.001 -1.654 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.998 0.429 -2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.251 0.292 -2.133 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.055 2.651 -1.433 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.315 3.179 0.097 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.761 1.472 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.092 0.705 -4.393 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.094 2.071 -3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.868 2.209 -3.843 1.00 0.00 H new ATOM 262 N ILE A 170 5.149 2.109 2.009 1.00 0.00 N ATOM 263 CA ILE A 170 5.907 1.782 3.211 1.00 0.00 C ATOM 264 C ILE A 170 5.043 1.071 4.245 1.00 0.00 C ATOM 265 O ILE A 170 5.492 0.129 4.897 1.00 0.00 O ATOM 266 CB ILE A 170 6.506 3.052 3.842 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.268 3.859 2.790 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.419 2.690 5.006 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.456 4.987 2.191 1.00 0.00 C ATOM 0 H ILE A 170 4.950 3.103 1.898 1.00 0.00 H new ATOM 0 HA ILE A 170 6.710 1.111 2.907 1.00 0.00 H new ATOM 0 HB ILE A 170 5.692 3.667 4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.170 4.271 3.243 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.589 3.189 1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.834 3.600 5.440 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.847 2.154 5.764 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.231 2.056 4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.058 5.517 1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.567 4.580 1.709 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.157 5.678 2.979 1.00 0.00 H new ATOM 281 N LEU A 171 3.799 1.514 4.386 1.00 0.00 N ATOM 282 CA LEU A 171 2.884 0.896 5.337 1.00 0.00 C ATOM 283 C LEU A 171 2.611 -0.541 4.914 1.00 0.00 C ATOM 284 O LEU A 171 2.915 -1.487 5.637 1.00 0.00 O ATOM 285 CB LEU A 171 1.569 1.679 5.404 1.00 0.00 C ATOM 286 CG LEU A 171 1.638 3.019 6.145 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.709 2.798 7.650 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.828 3.837 5.664 1.00 0.00 C ATOM 0 H LEU A 171 3.404 2.292 3.859 1.00 0.00 H new ATOM 0 HA LEU A 171 3.341 0.906 6.326 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.223 1.863 4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.818 1.054 5.888 1.00 0.00 H new ATOM 0 HG LEU A 171 0.729 3.578 5.926 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.757 3.762 8.157 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.822 2.258 7.981 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.599 2.216 7.891 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.860 4.784 6.202 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.749 3.284 5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.729 4.029 4.596 1.00 0.00 H new ATOM 300 N ASP A 172 2.053 -0.685 3.719 1.00 0.00 N ATOM 301 CA ASP A 172 1.746 -1.992 3.154 1.00 0.00 C ATOM 302 C ASP A 172 3.010 -2.700 2.658 1.00 0.00 C ATOM 303 O ASP A 172 2.929 -3.785 2.083 1.00 0.00 O ATOM 304 CB ASP A 172 0.746 -1.849 2.007 1.00 0.00 C ATOM 305 CG ASP A 172 0.208 -3.188 1.542 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.745 -3.696 2.170 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.738 -3.728 0.549 1.00 0.00 O ATOM 0 H ASP A 172 1.801 0.098 3.116 1.00 0.00 H new ATOM 0 HA ASP A 172 1.306 -2.600 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.083 -1.218 2.327 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.227 -1.343 1.170 1.00 0.00 H new ATOM 312 N ALA A 173 4.179 -2.094 2.885 1.00 0.00 N ATOM 313 CA ALA A 173 5.435 -2.697 2.457 1.00 0.00 C ATOM 314 C ALA A 173 5.746 -3.896 3.338 1.00 0.00 C ATOM 315 O ALA A 173 5.661 -5.045 2.905 1.00 0.00 O ATOM 316 CB ALA A 173 6.569 -1.684 2.528 1.00 0.00 C ATOM 0 H ALA A 173 4.277 -1.196 3.358 1.00 0.00 H new ATOM 0 HA ALA A 173 5.336 -3.024 1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.498 -2.154 2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.344 -0.839 1.877 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.679 -1.332 3.554 1.00 0.00 H new ATOM 322 N GLY A 174 6.073 -3.611 4.590 1.00 0.00 N ATOM 323 CA GLY A 174 6.356 -4.660 5.547 1.00 0.00 C ATOM 324 C GLY A 174 5.240 -4.784 6.567 1.00 0.00 C ATOM 325 O GLY A 174 5.138 -5.789 7.270 1.00 0.00 O ATOM 0 H GLY A 174 6.148 -2.664 4.962 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.483 -5.608 5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.296 -4.448 6.056 1.00 0.00 H new ATOM 329 N TYR A 175 4.400 -3.746 6.640 1.00 0.00 N ATOM 330 CA TYR A 175 3.271 -3.703 7.567 1.00 0.00 C ATOM 331 C TYR A 175 3.724 -3.449 9.007 1.00 0.00 C ATOM 332 O TYR A 175 2.913 -3.096 9.863 1.00 0.00 O ATOM 333 CB TYR A 175 2.463 -5.003 7.497 1.00 0.00 C ATOM 334 CG TYR A 175 1.181 -4.963 8.298 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.166 -5.333 9.637 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.013 -4.557 7.715 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.003 -5.299 10.372 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.186 -4.521 8.445 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.176 -4.893 9.772 1.00 0.00 C ATOM 340 OH TYR A 175 -2.343 -4.858 10.501 1.00 0.00 O ATOM 0 H TYR A 175 4.486 -2.914 6.057 1.00 0.00 H new ATOM 0 HA TYR A 175 2.638 -2.870 7.262 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.224 -5.217 6.455 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.081 -5.825 7.857 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.083 -5.652 10.111 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.025 -4.265 6.675 1.00 0.00 H new ATOM 0 HE1 TYR A 175 0.002 -5.589 11.412 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.106 -4.203 7.978 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.076 -4.548 9.930 1.00 0.00 H new ATOM 350 N PHE A 176 5.016 -3.627 9.273 1.00 0.00 N ATOM 351 CA PHE A 176 5.559 -3.415 10.609 1.00 0.00 C ATOM 352 C PHE A 176 6.399 -2.141 10.663 1.00 0.00 C ATOM 353 O PHE A 176 6.602 -1.565 11.732 1.00 0.00 O ATOM 354 CB PHE A 176 6.406 -4.615 11.028 1.00 0.00 C ATOM 355 CG PHE A 176 5.596 -5.844 11.331 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.450 -5.761 12.105 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.982 -7.082 10.841 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.704 -6.891 12.385 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.239 -8.214 11.117 1.00 0.00 C ATOM 360 CZ PHE A 176 4.099 -8.118 11.889 1.00 0.00 C ATOM 0 H PHE A 176 5.705 -3.918 8.580 1.00 0.00 H new ATOM 0 HA PHE A 176 4.724 -3.305 11.301 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.116 -4.844 10.233 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.990 -4.348 11.909 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.136 -4.804 12.494 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.873 -7.163 10.237 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.813 -6.814 12.991 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.550 -9.173 10.729 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.516 -9.001 12.105 1.00 0.00 H new ATOM 370 N LEU A 177 6.887 -1.706 9.503 1.00 0.00 N ATOM 371 CA LEU A 177 7.707 -0.501 9.413 1.00 0.00 C ATOM 372 C LEU A 177 7.074 0.673 10.164 1.00 0.00 C ATOM 373 O LEU A 177 7.770 1.414 10.859 1.00 0.00 O ATOM 374 CB LEU A 177 7.934 -0.120 7.949 1.00 0.00 C ATOM 375 CG LEU A 177 8.459 -1.247 7.058 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.687 -0.746 5.641 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.741 -1.827 7.635 1.00 0.00 C ATOM 0 H LEU A 177 6.728 -2.172 8.610 1.00 0.00 H new ATOM 0 HA LEU A 177 8.666 -0.722 9.882 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.993 0.242 7.534 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.639 0.710 7.911 1.00 0.00 H new ATOM 0 HG LEU A 177 7.709 -2.037 7.024 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.060 -1.562 5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.747 -0.379 5.229 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.417 0.063 5.654 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.101 -2.628 6.989 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.497 -1.045 7.700 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.545 -2.225 8.631 1.00 0.00 H new ATOM 389 N PRO A 178 5.747 0.868 10.033 1.00 0.00 N ATOM 390 CA PRO A 178 5.039 1.966 10.705 1.00 0.00 C ATOM 391 C PRO A 178 5.100 1.853 12.226 1.00 0.00 C ATOM 392 O PRO A 178 4.099 1.549 12.878 1.00 0.00 O ATOM 393 CB PRO A 178 3.591 1.826 10.212 1.00 0.00 C ATOM 394 CG PRO A 178 3.674 0.973 8.994 1.00 0.00 C ATOM 395 CD PRO A 178 4.831 0.049 9.221 1.00 0.00 C ATOM 0 HA PRO A 178 5.485 2.933 10.474 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.959 1.367 10.972 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.157 2.799 9.982 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.750 0.414 8.845 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.827 1.580 8.101 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.528 -0.858 9.744 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.290 -0.262 8.283 1.00 0.00 H new ATOM 403 N LEU A 179 6.278 2.105 12.788 1.00 0.00 N ATOM 404 CA LEU A 179 6.466 2.038 14.233 1.00 0.00 C ATOM 405 C LEU A 179 5.897 3.281 14.905 1.00 0.00 C ATOM 406 O LEU A 179 4.920 3.207 15.651 1.00 0.00 O ATOM 407 CB LEU A 179 7.951 1.893 14.576 1.00 0.00 C ATOM 408 CG LEU A 179 8.774 1.068 13.581 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.665 1.972 12.743 1.00 0.00 C ATOM 410 CD2 LEU A 179 9.608 0.026 14.312 1.00 0.00 C ATOM 0 H LEU A 179 7.117 2.357 12.265 1.00 0.00 H new ATOM 0 HA LEU A 179 5.933 1.163 14.604 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.389 2.888 14.648 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.037 1.435 15.561 1.00 0.00 H new ATOM 0 HG LEU A 179 8.085 0.551 12.913 1.00 0.00 H new ATOM 0 HD11 LEU A 179 10.241 1.367 12.043 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.048 2.679 12.189 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.346 2.518 13.396 1.00 0.00 H new ATOM 0 HD21 LEU A 179 10.186 -0.550 13.589 1.00 0.00 H new ATOM 0 HD22 LEU A 179 10.287 0.524 15.005 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.950 -0.643 14.867 1.00 0.00 H new ATOM 422 N ARG A 180 6.511 4.427 14.628 1.00 0.00 N ATOM 423 CA ARG A 180 6.063 5.692 15.197 1.00 0.00 C ATOM 424 C ARG A 180 4.983 6.321 14.322 1.00 0.00 C ATOM 425 O ARG A 180 4.969 7.534 14.110 1.00 0.00 O ATOM 426 CB ARG A 180 7.245 6.656 15.361 1.00 0.00 C ATOM 427 CG ARG A 180 7.822 7.163 14.043 1.00 0.00 C ATOM 428 CD ARG A 180 8.894 6.234 13.483 1.00 0.00 C ATOM 429 NE ARG A 180 9.700 5.613 14.532 1.00 0.00 N ATOM 430 CZ ARG A 180 10.702 6.225 15.158 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.023 7.476 14.848 1.00 0.00 N ATOM 432 NH2 ARG A 180 11.386 5.586 16.099 1.00 0.00 N ATOM 0 H ARG A 180 7.321 4.505 14.013 1.00 0.00 H new ATOM 0 HA ARG A 180 5.638 5.494 16.181 1.00 0.00 H new ATOM 0 HB2 ARG A 180 6.924 7.510 15.957 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.034 6.155 15.922 1.00 0.00 H new ATOM 0 HG2 ARG A 180 7.019 7.268 13.314 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.247 8.155 14.193 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.420 5.456 12.885 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.545 6.797 12.814 1.00 0.00 H new ATOM 0 HE ARG A 180 9.481 4.653 14.800 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.500 7.973 14.127 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.792 7.940 15.331 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.144 4.626 16.342 1.00 0.00 H new ATOM 0 HH22 ARG A 180 12.154 6.055 16.579 1.00 0.00 H new HETATM 446 N HSL A 181 4.054 5.436 13.808 1.00 0.00 N HETATM 447 CA HSL A 181 2.963 5.867 12.959 1.00 0.00 C HETATM 448 C HSL A 181 1.602 5.583 13.581 1.00 0.00 C HETATM 449 O HSL A 181 1.082 6.168 14.502 1.00 0.00 O HETATM 450 CB HSL A 181 2.889 5.137 11.626 1.00 0.00 C HETATM 451 CG HSL A 181 1.857 4.056 11.910 1.00 0.00 C HETATM 452 OD HSL A 181 1.037 4.549 12.939 1.00 0.00 O HETATM 0 HG3 HSL A 181 1.270 3.836 11.018 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.341 3.127 12.211 1.00 0.00 H new HETATM 0 HB3 HSL A 181 2.576 5.797 10.817 1.00 0.00 H new HETATM 0 HB2 HSL A 181 3.852 4.715 11.338 1.00 0.00 H new HETATM 0 HA HSL A 181 3.171 6.929 12.828 1.00 0.00 H new TER 459 HSL A 181