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= -0.267 X(o=-0.27,f=-0.27) 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 7.485 13.638 -10.496 1.00 0.00 N ATOM 2 CA PHE A 155 8.738 14.144 -9.876 1.00 0.00 C ATOM 3 C PHE A 155 8.495 14.605 -8.441 1.00 0.00 C ATOM 4 O PHE A 155 8.840 13.907 -7.488 1.00 0.00 O ATOM 5 CB PHE A 155 9.266 15.306 -10.721 1.00 0.00 C ATOM 6 CG PHE A 155 9.875 14.874 -12.025 1.00 0.00 C ATOM 7 CD1 PHE A 155 9.082 14.685 -13.147 1.00 0.00 C ATOM 8 CD2 PHE A 155 11.240 14.660 -12.131 1.00 0.00 C ATOM 9 CE1 PHE A 155 9.640 14.290 -14.348 1.00 0.00 C ATOM 10 CE2 PHE A 155 11.803 14.265 -13.330 1.00 0.00 C ATOM 11 CZ PHE A 155 11.002 14.081 -14.439 1.00 0.00 C ATOM 0 HA PHE A 155 9.472 13.339 -9.843 1.00 0.00 H new ATOM 0 HB2 PHE A 155 8.448 15.998 -10.923 1.00 0.00 H new ATOM 0 HB3 PHE A 155 10.012 15.853 -10.145 1.00 0.00 H new ATOM 0 HD1 PHE A 155 8.016 14.848 -13.081 1.00 0.00 H new ATOM 0 HD2 PHE A 155 11.871 14.804 -11.267 1.00 0.00 H new ATOM 0 HE1 PHE A 155 9.012 14.145 -15.214 1.00 0.00 H new ATOM 0 HE2 PHE A 155 12.868 14.101 -13.399 1.00 0.00 H new ATOM 0 HZ PHE A 155 11.440 13.774 -15.377 1.00 0.00 H new ATOM 23 N LEU A 156 7.903 15.786 -8.297 1.00 0.00 N ATOM 24 CA LEU A 156 7.614 16.341 -6.985 1.00 0.00 C ATOM 25 C LEU A 156 6.649 17.518 -7.093 1.00 0.00 C ATOM 26 O LEU A 156 6.674 18.267 -8.069 1.00 0.00 O ATOM 27 CB LEU A 156 8.910 16.786 -6.307 1.00 0.00 C ATOM 28 CG LEU A 156 9.581 18.013 -6.927 1.00 0.00 C ATOM 29 CD1 LEU A 156 8.950 19.293 -6.400 1.00 0.00 C ATOM 30 CD2 LEU A 156 11.076 18.001 -6.645 1.00 0.00 C ATOM 0 H LEU A 156 7.614 16.377 -9.077 1.00 0.00 H new ATOM 0 HA LEU A 156 7.142 15.566 -6.381 1.00 0.00 H new ATOM 0 HB2 LEU A 156 8.699 16.998 -5.259 1.00 0.00 H new ATOM 0 HB3 LEU A 156 9.616 15.956 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 156 9.432 17.977 -8.006 1.00 0.00 H new ATOM 0 HD11 LEU A 156 9.441 20.154 -6.853 1.00 0.00 H new ATOM 0 HD12 LEU A 156 7.890 19.306 -6.652 1.00 0.00 H new ATOM 0 HD13 LEU A 156 9.066 19.337 -5.317 1.00 0.00 H new ATOM 0 HD21 LEU A 156 11.538 18.881 -7.093 1.00 0.00 H new ATOM 0 HD22 LEU A 156 11.243 18.012 -5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 156 11.520 17.101 -7.072 1.00 0.00 H new ATOM 42 N GLN A 157 5.798 17.674 -6.084 1.00 0.00 N ATOM 43 CA GLN A 157 4.822 18.762 -6.069 1.00 0.00 C ATOM 44 C GLN A 157 4.202 18.951 -4.681 1.00 0.00 C ATOM 45 O GLN A 157 3.148 19.571 -4.546 1.00 0.00 O ATOM 46 CB GLN A 157 3.720 18.492 -7.097 1.00 0.00 C ATOM 47 CG GLN A 157 2.838 19.697 -7.383 1.00 0.00 C ATOM 48 CD GLN A 157 3.638 20.942 -7.714 1.00 0.00 C ATOM 49 OE1 GLN A 157 4.524 20.916 -8.568 1.00 0.00 O ATOM 50 NE2 GLN A 157 3.329 22.042 -7.035 1.00 0.00 N ATOM 0 H GLN A 157 5.763 17.064 -5.268 1.00 0.00 H new ATOM 0 HA GLN A 157 5.348 19.681 -6.328 1.00 0.00 H new ATOM 0 HB2 GLN A 157 4.179 18.160 -8.028 1.00 0.00 H new ATOM 0 HB3 GLN A 157 3.096 17.673 -6.740 1.00 0.00 H new ATOM 0 HG2 GLN A 157 2.173 19.466 -8.215 1.00 0.00 H new ATOM 0 HG3 GLN A 157 2.208 19.895 -6.516 1.00 0.00 H new ATOM 0 HE21 GLN A 157 2.587 22.018 -6.336 1.00 0.00 H new ATOM 0 HE22 GLN A 157 3.834 22.910 -7.213 1.00 0.00 H new ATOM 59 N SER A 158 4.863 18.424 -3.653 1.00 0.00 N ATOM 60 CA SER A 158 4.378 18.547 -2.285 1.00 0.00 C ATOM 61 C SER A 158 5.442 18.077 -1.298 1.00 0.00 C ATOM 62 O SER A 158 5.125 17.523 -0.246 1.00 0.00 O ATOM 63 CB SER A 158 3.093 17.743 -2.096 1.00 0.00 C ATOM 64 OG SER A 158 2.157 18.457 -1.307 1.00 0.00 O ATOM 0 H SER A 158 5.738 17.907 -3.744 1.00 0.00 H new ATOM 0 HA SER A 158 4.162 19.598 -2.092 1.00 0.00 H new ATOM 0 HB2 SER A 158 2.656 17.516 -3.068 1.00 0.00 H new ATOM 0 HB3 SER A 158 3.323 16.790 -1.620 1.00 0.00 H new ATOM 0 HG SER A 158 1.343 17.922 -1.202 1.00 0.00 H new ATOM 70 N ASP A 159 6.705 18.295 -1.658 1.00 0.00 N ATOM 71 CA ASP A 159 7.836 17.895 -0.824 1.00 0.00 C ATOM 72 C ASP A 159 8.015 16.373 -0.793 1.00 0.00 C ATOM 73 O ASP A 159 8.922 15.870 -0.131 1.00 0.00 O ATOM 74 CB ASP A 159 7.679 18.434 0.601 1.00 0.00 C ATOM 75 CG ASP A 159 8.412 19.745 0.806 1.00 0.00 C ATOM 76 OD1 ASP A 159 9.577 19.848 0.368 1.00 0.00 O ATOM 77 OD2 ASP A 159 7.821 20.669 1.402 1.00 0.00 O ATOM 0 H ASP A 159 6.972 18.751 -2.530 1.00 0.00 H new ATOM 0 HA ASP A 159 8.731 18.328 -1.271 1.00 0.00 H new ATOM 0 HB2 ASP A 159 6.620 18.575 0.819 1.00 0.00 H new ATOM 0 HB3 ASP A 159 8.055 17.696 1.309 1.00 0.00 H new ATOM 82 N VAL A 160 7.155 15.645 -1.509 1.00 0.00 N ATOM 83 CA VAL A 160 7.227 14.182 -1.561 1.00 0.00 C ATOM 84 C VAL A 160 6.576 13.558 -0.325 1.00 0.00 C ATOM 85 O VAL A 160 5.723 12.677 -0.439 1.00 0.00 O ATOM 86 CB VAL A 160 8.688 13.679 -1.736 1.00 0.00 C ATOM 87 CG1 VAL A 160 9.245 13.056 -0.459 1.00 0.00 C ATOM 88 CG2 VAL A 160 8.769 12.690 -2.888 1.00 0.00 C ATOM 0 H VAL A 160 6.398 16.046 -2.063 1.00 0.00 H new ATOM 0 HA VAL A 160 6.668 13.861 -2.440 1.00 0.00 H new ATOM 0 HB VAL A 160 9.305 14.549 -1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 160 10.267 12.721 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 160 9.238 13.797 0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 160 8.628 12.205 -0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 160 9.797 12.345 -3.000 1.00 0.00 H new ATOM 0 HG22 VAL A 160 8.121 11.838 -2.682 1.00 0.00 H new ATOM 0 HG23 VAL A 160 8.447 13.177 -3.809 1.00 0.00 H new ATOM 98 N PHE A 161 6.966 14.037 0.855 1.00 0.00 N ATOM 99 CA PHE A 161 6.407 13.550 2.112 1.00 0.00 C ATOM 100 C PHE A 161 5.022 14.150 2.352 1.00 0.00 C ATOM 101 O PHE A 161 4.566 14.258 3.491 1.00 0.00 O ATOM 102 CB PHE A 161 7.349 13.869 3.281 1.00 0.00 C ATOM 103 CG PHE A 161 7.217 15.266 3.828 1.00 0.00 C ATOM 104 CD1 PHE A 161 6.949 16.338 2.989 1.00 0.00 C ATOM 105 CD2 PHE A 161 7.363 15.504 5.186 1.00 0.00 C ATOM 106 CE1 PHE A 161 6.829 17.618 3.496 1.00 0.00 C ATOM 107 CE2 PHE A 161 7.244 16.784 5.697 1.00 0.00 C ATOM 108 CZ PHE A 161 6.976 17.841 4.850 1.00 0.00 C ATOM 0 H PHE A 161 7.671 14.766 0.965 1.00 0.00 H new ATOM 0 HA PHE A 161 6.302 12.467 2.046 1.00 0.00 H new ATOM 0 HB2 PHE A 161 7.162 13.158 4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 161 8.378 13.716 2.954 1.00 0.00 H new ATOM 0 HD1 PHE A 161 6.833 16.170 1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 161 7.572 14.680 5.853 1.00 0.00 H new ATOM 0 HE1 PHE A 161 6.620 18.444 2.832 1.00 0.00 H new ATOM 0 HE2 PHE A 161 7.361 16.956 6.757 1.00 0.00 H new ATOM 0 HZ PHE A 161 6.882 18.841 5.247 1.00 0.00 H new ATOM 118 N PHE A 162 4.364 14.540 1.266 1.00 0.00 N ATOM 119 CA PHE A 162 3.038 15.137 1.327 1.00 0.00 C ATOM 120 C PHE A 162 2.362 15.114 -0.042 1.00 0.00 C ATOM 121 O PHE A 162 1.201 15.500 -0.170 1.00 0.00 O ATOM 122 CB PHE A 162 3.112 16.578 1.826 1.00 0.00 C ATOM 123 CG PHE A 162 2.720 16.738 3.268 1.00 0.00 C ATOM 124 CD1 PHE A 162 1.396 16.947 3.619 1.00 0.00 C ATOM 125 CD2 PHE A 162 3.673 16.679 4.273 1.00 0.00 C ATOM 126 CE1 PHE A 162 1.030 17.095 4.943 1.00 0.00 C ATOM 127 CE2 PHE A 162 3.313 16.828 5.599 1.00 0.00 C ATOM 128 CZ PHE A 162 1.990 17.035 5.935 1.00 0.00 C ATOM 0 H PHE A 162 4.736 14.451 0.320 1.00 0.00 H new ATOM 0 HA PHE A 162 2.448 14.544 2.026 1.00 0.00 H new ATOM 0 HB2 PHE A 162 4.128 16.948 1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 162 2.462 17.200 1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 162 0.641 16.995 2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 162 4.709 16.515 4.017 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -0.006 17.257 5.202 1.00 0.00 H new ATOM 0 HE2 PHE A 162 4.066 16.783 6.372 1.00 0.00 H new ATOM 0 HZ PHE A 162 1.706 17.150 6.971 1.00 0.00 H new ATOM 138 N LEU A 163 3.076 14.638 -1.065 1.00 0.00 N ATOM 139 CA LEU A 163 2.504 14.550 -2.398 1.00 0.00 C ATOM 140 C LEU A 163 1.315 13.607 -2.352 1.00 0.00 C ATOM 141 O LEU A 163 0.399 13.689 -3.168 1.00 0.00 O ATOM 142 CB LEU A 163 3.543 14.043 -3.401 1.00 0.00 C ATOM 143 CG LEU A 163 4.266 15.132 -4.195 1.00 0.00 C ATOM 144 CD1 LEU A 163 5.606 14.620 -4.705 1.00 0.00 C ATOM 145 CD2 LEU A 163 3.399 15.611 -5.350 1.00 0.00 C ATOM 0 H LEU A 163 4.040 14.313 -0.991 1.00 0.00 H new ATOM 0 HA LEU A 163 2.183 15.540 -2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 163 4.286 13.453 -2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 163 3.049 13.371 -4.103 1.00 0.00 H new ATOM 0 HG LEU A 163 4.453 15.977 -3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 163 6.106 15.408 -5.268 1.00 0.00 H new ATOM 0 HD12 LEU A 163 6.229 14.326 -3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 163 5.444 13.759 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 163 3.928 16.386 -5.905 1.00 0.00 H new ATOM 0 HD22 LEU A 163 3.182 14.774 -6.013 1.00 0.00 H new ATOM 0 HD23 LEU A 163 2.466 16.017 -4.960 1.00 0.00 H new ATOM 157 N PHE A 164 1.337 12.722 -1.357 1.00 0.00 N ATOM 158 CA PHE A 164 0.259 11.769 -1.157 1.00 0.00 C ATOM 159 C PHE A 164 0.078 10.860 -2.372 1.00 0.00 C ATOM 160 O PHE A 164 -0.959 10.213 -2.524 1.00 0.00 O ATOM 161 CB PHE A 164 -1.035 12.527 -0.858 1.00 0.00 C ATOM 162 CG PHE A 164 -2.001 11.760 0.002 1.00 0.00 C ATOM 163 CD1 PHE A 164 -2.932 10.908 -0.570 1.00 0.00 C ATOM 164 CD2 PHE A 164 -1.977 11.893 1.381 1.00 0.00 C ATOM 165 CE1 PHE A 164 -3.821 10.202 0.218 1.00 0.00 C ATOM 166 CE2 PHE A 164 -2.864 11.191 2.174 1.00 0.00 C ATOM 167 CZ PHE A 164 -3.788 10.345 1.592 1.00 0.00 C ATOM 0 H PHE A 164 2.094 12.649 -0.677 1.00 0.00 H new ATOM 0 HA PHE A 164 0.514 11.130 -0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -0.789 13.467 -0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -1.523 12.781 -1.799 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -2.963 10.794 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -1.257 12.553 1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -4.541 9.539 -0.239 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -2.835 11.303 3.248 1.00 0.00 H new ATOM 0 HZ PHE A 164 -4.483 9.796 2.210 1.00 0.00 H new ATOM 177 N LEU A 165 1.095 10.803 -3.229 1.00 0.00 N ATOM 178 CA LEU A 165 1.044 9.961 -4.418 1.00 0.00 C ATOM 179 C LEU A 165 1.041 8.487 -4.033 1.00 0.00 C ATOM 180 O LEU A 165 0.280 7.691 -4.583 1.00 0.00 O ATOM 181 CB LEU A 165 2.234 10.257 -5.332 1.00 0.00 C ATOM 182 CG LEU A 165 1.872 10.843 -6.699 1.00 0.00 C ATOM 183 CD1 LEU A 165 1.020 9.863 -7.490 1.00 0.00 C ATOM 184 CD2 LEU A 165 1.147 12.170 -6.533 1.00 0.00 C ATOM 0 H LEU A 165 1.962 11.329 -3.121 1.00 0.00 H new ATOM 0 HA LEU A 165 0.121 10.184 -4.953 1.00 0.00 H new ATOM 0 HB2 LEU A 165 2.901 10.952 -4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 165 2.793 9.334 -5.486 1.00 0.00 H new ATOM 0 HG LEU A 165 2.793 11.021 -7.254 1.00 0.00 H new ATOM 0 HD11 LEU A 165 0.772 10.296 -8.459 1.00 0.00 H new ATOM 0 HD12 LEU A 165 1.574 8.936 -7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 165 0.102 9.653 -6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 165 0.897 12.573 -7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 165 0.233 12.016 -5.960 1.00 0.00 H new ATOM 0 HD23 LEU A 165 1.791 12.873 -6.005 1.00 0.00 H new ATOM 196 N LEU A 166 1.905 8.131 -3.088 1.00 0.00 N ATOM 197 CA LEU A 166 2.014 6.752 -2.629 1.00 0.00 C ATOM 198 C LEU A 166 2.714 6.682 -1.270 1.00 0.00 C ATOM 199 O LEU A 166 3.703 5.967 -1.103 1.00 0.00 O ATOM 200 CB LEU A 166 2.768 5.918 -3.668 1.00 0.00 C ATOM 201 CG LEU A 166 2.009 4.698 -4.190 1.00 0.00 C ATOM 202 CD1 LEU A 166 2.344 4.443 -5.652 1.00 0.00 C ATOM 203 CD2 LEU A 166 2.330 3.474 -3.346 1.00 0.00 C ATOM 0 H LEU A 166 2.541 8.780 -2.625 1.00 0.00 H new ATOM 0 HA LEU A 166 1.010 6.344 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 166 3.021 6.559 -4.513 1.00 0.00 H new ATOM 0 HB3 LEU A 166 3.708 5.583 -3.230 1.00 0.00 H new ATOM 0 HG LEU A 166 0.940 4.899 -4.116 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.794 3.571 -6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 166 2.065 5.313 -6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 166 3.414 4.263 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.782 2.613 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU A 166 3.400 3.272 -3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.038 3.658 -2.312 1.00 0.00 H new ATOM 215 N PRO A 167 2.210 7.439 -0.278 1.00 0.00 N ATOM 216 CA PRO A 167 2.795 7.473 1.068 1.00 0.00 C ATOM 217 C PRO A 167 2.667 6.168 1.858 1.00 0.00 C ATOM 218 O PRO A 167 3.458 5.930 2.770 1.00 0.00 O ATOM 219 CB PRO A 167 2.034 8.600 1.771 1.00 0.00 C ATOM 220 CG PRO A 167 0.753 8.737 1.022 1.00 0.00 C ATOM 221 CD PRO A 167 1.047 8.338 -0.399 1.00 0.00 C ATOM 0 HA PRO A 167 3.872 7.626 1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.853 8.359 2.818 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.602 9.530 1.752 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -0.019 8.099 1.453 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.383 9.761 1.069 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.197 7.833 -0.857 1.00 0.00 H new ATOM 0 HD3 PRO A 167 1.274 9.205 -1.019 1.00 0.00 H new ATOM 229 N PRO A 168 1.679 5.307 1.561 1.00 0.00 N ATOM 230 CA PRO A 168 1.499 4.064 2.298 1.00 0.00 C ATOM 231 C PRO A 168 2.255 2.883 1.693 1.00 0.00 C ATOM 232 O PRO A 168 1.804 1.740 1.774 1.00 0.00 O ATOM 233 CB PRO A 168 -0.001 3.870 2.190 1.00 0.00 C ATOM 234 CG PRO A 168 -0.325 4.337 0.814 1.00 0.00 C ATOM 235 CD PRO A 168 0.637 5.463 0.522 1.00 0.00 C ATOM 0 HA PRO A 168 1.886 4.114 3.316 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.280 2.826 2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.534 4.449 2.944 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.212 3.529 0.091 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.358 4.679 0.751 1.00 0.00 H new ATOM 0 HD2 PRO A 168 1.056 5.383 -0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 168 0.148 6.435 0.587 1.00 0.00 H new ATOM 243 N ILE A 169 3.412 3.161 1.103 1.00 0.00 N ATOM 244 CA ILE A 169 4.235 2.117 0.504 1.00 0.00 C ATOM 245 C ILE A 169 4.987 1.349 1.586 1.00 0.00 C ATOM 246 O ILE A 169 5.196 0.143 1.481 1.00 0.00 O ATOM 247 CB ILE A 169 5.244 2.713 -0.506 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.542 1.705 -1.618 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.532 3.143 0.188 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.110 0.396 -1.115 1.00 0.00 C ATOM 0 H ILE A 169 3.801 4.101 1.027 1.00 0.00 H new ATOM 0 HA ILE A 169 3.572 1.435 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 169 4.793 3.600 -0.950 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.624 1.504 -2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.246 2.150 -2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.221 3.558 -0.548 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.305 3.899 0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.992 2.280 0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.296 -0.268 -1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.045 0.584 -0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.398 -0.072 -0.435 1.00 0.00 H new ATOM 262 N ILE A 170 5.388 2.081 2.618 1.00 0.00 N ATOM 263 CA ILE A 170 6.126 1.522 3.744 1.00 0.00 C ATOM 264 C ILE A 170 5.219 0.680 4.634 1.00 0.00 C ATOM 265 O ILE A 170 5.572 -0.436 5.013 1.00 0.00 O ATOM 266 CB ILE A 170 6.770 2.634 4.596 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.413 3.699 3.701 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.798 2.044 5.549 1.00 0.00 C ATOM 269 CD1 ILE A 170 8.348 3.134 2.653 1.00 0.00 C ATOM 0 H ILE A 170 5.210 3.082 2.698 1.00 0.00 H new ATOM 0 HA ILE A 170 6.909 0.889 3.327 1.00 0.00 H new ATOM 0 HB ILE A 170 5.987 3.112 5.185 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.626 4.266 3.204 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.965 4.401 4.326 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.243 2.842 6.143 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.312 1.327 6.211 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.577 1.539 4.977 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.764 3.948 2.059 1.00 0.00 H new ATOM 0 HD12 ILE A 170 9.157 2.592 3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.797 2.455 2.002 1.00 0.00 H new ATOM 281 N LEU A 171 4.041 1.208 4.952 1.00 0.00 N ATOM 282 CA LEU A 171 3.094 0.475 5.781 1.00 0.00 C ATOM 283 C LEU A 171 2.633 -0.763 5.029 1.00 0.00 C ATOM 284 O LEU A 171 2.681 -1.878 5.545 1.00 0.00 O ATOM 285 CB LEU A 171 1.894 1.354 6.148 1.00 0.00 C ATOM 286 CG LEU A 171 1.177 2.016 4.969 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.051 1.128 4.458 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.637 3.379 5.374 1.00 0.00 C ATOM 0 H LEU A 171 3.723 2.130 4.652 1.00 0.00 H new ATOM 0 HA LEU A 171 3.585 0.180 6.708 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.173 0.745 6.694 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.232 2.134 6.830 1.00 0.00 H new ATOM 0 HG LEU A 171 1.897 2.154 4.163 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.446 1.617 3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.461 0.173 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.670 0.958 5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.130 3.837 4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.068 3.261 6.197 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.462 4.017 5.691 1.00 0.00 H new ATOM 300 N ASP A 172 2.221 -0.556 3.789 1.00 0.00 N ATOM 301 CA ASP A 172 1.785 -1.646 2.932 1.00 0.00 C ATOM 302 C ASP A 172 2.986 -2.464 2.454 1.00 0.00 C ATOM 303 O ASP A 172 2.821 -3.493 1.798 1.00 0.00 O ATOM 304 CB ASP A 172 1.010 -1.102 1.730 1.00 0.00 C ATOM 305 CG ASP A 172 0.242 -2.185 0.998 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.394 -3.022 1.674 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.276 -2.197 -0.250 1.00 0.00 O ATOM 0 H ASP A 172 2.179 0.364 3.351 1.00 0.00 H new ATOM 0 HA ASP A 172 1.127 -2.295 3.510 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.315 -0.333 2.067 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.705 -0.624 1.040 1.00 0.00 H new ATOM 312 N ALA A 173 4.195 -2.003 2.788 1.00 0.00 N ATOM 313 CA ALA A 173 5.409 -2.702 2.389 1.00 0.00 C ATOM 314 C ALA A 173 5.592 -3.958 3.231 1.00 0.00 C ATOM 315 O ALA A 173 5.510 -5.079 2.728 1.00 0.00 O ATOM 316 CB ALA A 173 6.624 -1.797 2.531 1.00 0.00 C ATOM 0 H ALA A 173 4.354 -1.154 3.330 1.00 0.00 H new ATOM 0 HA ALA A 173 5.312 -2.987 1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.519 -2.340 2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.500 -0.919 1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.725 -1.483 3.570 1.00 0.00 H new ATOM 322 N GLY A 174 5.829 -3.755 4.522 1.00 0.00 N ATOM 323 CA GLY A 174 6.009 -4.866 5.437 1.00 0.00 C ATOM 324 C GLY A 174 4.969 -4.874 6.545 1.00 0.00 C ATOM 325 O GLY A 174 4.851 -5.849 7.286 1.00 0.00 O ATOM 0 H GLY A 174 5.900 -2.833 4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.954 -5.803 4.883 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.005 -4.814 5.877 1.00 0.00 H new ATOM 329 N TYR A 175 4.209 -3.779 6.655 1.00 0.00 N ATOM 330 CA TYR A 175 3.164 -3.644 7.672 1.00 0.00 C ATOM 331 C TYR A 175 3.743 -3.274 9.041 1.00 0.00 C ATOM 332 O TYR A 175 3.076 -2.618 9.841 1.00 0.00 O ATOM 333 CB TYR A 175 2.345 -4.933 7.783 1.00 0.00 C ATOM 334 CG TYR A 175 1.015 -4.749 8.479 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.091 -3.819 8.017 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.683 -5.504 9.597 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.126 -3.648 8.650 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.531 -5.339 10.234 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.433 -4.410 9.758 1.00 0.00 C ATOM 340 OH TYR A 175 -2.642 -4.243 10.391 1.00 0.00 O ATOM 0 H TYR A 175 4.301 -2.967 6.045 1.00 0.00 H new ATOM 0 HA TYR A 175 2.511 -2.832 7.353 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.170 -5.329 6.783 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.928 -5.678 8.324 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.328 -3.220 7.150 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.386 -6.232 9.974 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.833 -2.921 8.279 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.773 -5.935 11.101 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.700 -4.857 11.152 1.00 0.00 H new ATOM 350 N PHE A 176 4.979 -3.688 9.311 1.00 0.00 N ATOM 351 CA PHE A 176 5.621 -3.382 10.587 1.00 0.00 C ATOM 352 C PHE A 176 6.546 -2.169 10.466 1.00 0.00 C ATOM 353 O PHE A 176 7.243 -1.813 11.416 1.00 0.00 O ATOM 354 CB PHE A 176 6.410 -4.596 11.090 1.00 0.00 C ATOM 355 CG PHE A 176 7.639 -4.896 10.279 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.542 -5.566 9.070 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.891 -4.506 10.727 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.671 -5.842 8.323 1.00 0.00 C ATOM 359 CE2 PHE A 176 10.024 -4.780 9.983 1.00 0.00 C ATOM 360 CZ PHE A 176 9.914 -5.448 8.780 1.00 0.00 C ATOM 0 H PHE A 176 5.553 -4.233 8.668 1.00 0.00 H new ATOM 0 HA PHE A 176 4.838 -3.141 11.306 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.702 -4.424 12.126 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.759 -5.470 11.083 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.573 -5.876 8.708 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.983 -3.983 11.667 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.582 -6.365 7.382 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.994 -4.472 10.343 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.798 -5.662 8.197 1.00 0.00 H new ATOM 370 N LEU A 177 6.549 -1.542 9.291 1.00 0.00 N ATOM 371 CA LEU A 177 7.388 -0.375 9.045 1.00 0.00 C ATOM 372 C LEU A 177 6.711 0.940 9.467 1.00 0.00 C ATOM 373 O LEU A 177 7.401 1.927 9.720 1.00 0.00 O ATOM 374 CB LEU A 177 7.768 -0.307 7.565 1.00 0.00 C ATOM 375 CG LEU A 177 8.433 -1.568 7.007 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.609 -1.458 5.500 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.775 -1.809 7.685 1.00 0.00 C ATOM 0 H LEU A 177 5.978 -1.825 8.494 1.00 0.00 H new ATOM 0 HA LEU A 177 8.283 -0.491 9.657 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.869 -0.102 6.984 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.442 0.536 7.417 1.00 0.00 H new ATOM 0 HG LEU A 177 7.784 -2.419 7.216 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.083 -2.364 5.122 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.634 -1.335 5.028 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.236 -0.597 5.269 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.233 -2.709 7.276 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.430 -0.956 7.508 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.624 -1.934 8.757 1.00 0.00 H new ATOM 389 N PRO A 178 5.361 0.990 9.546 1.00 0.00 N ATOM 390 CA PRO A 178 4.642 2.214 9.935 1.00 0.00 C ATOM 391 C PRO A 178 5.250 2.903 11.153 1.00 0.00 C ATOM 392 O PRO A 178 4.866 2.631 12.291 1.00 0.00 O ATOM 393 CB PRO A 178 3.241 1.702 10.255 1.00 0.00 C ATOM 394 CG PRO A 178 3.069 0.526 9.361 1.00 0.00 C ATOM 395 CD PRO A 178 4.424 -0.118 9.262 1.00 0.00 C ATOM 0 HA PRO A 178 4.675 2.969 9.150 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.150 1.421 11.304 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.485 2.463 10.062 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.335 -0.170 9.767 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.709 0.832 8.379 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.535 -0.930 9.981 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.594 -0.543 8.273 1.00 0.00 H new ATOM 403 N LEU A 179 6.188 3.810 10.901 1.00 0.00 N ATOM 404 CA LEU A 179 6.841 4.557 11.970 1.00 0.00 C ATOM 405 C LEU A 179 6.340 5.996 11.971 1.00 0.00 C ATOM 406 O LEU A 179 5.665 6.431 12.905 1.00 0.00 O ATOM 407 CB LEU A 179 8.360 4.529 11.793 1.00 0.00 C ATOM 408 CG LEU A 179 9.164 4.586 13.093 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.996 5.940 13.765 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.735 3.467 14.031 1.00 0.00 C ATOM 0 H LEU A 179 6.514 4.046 9.964 1.00 0.00 H new ATOM 0 HA LEU A 179 6.597 4.091 12.925 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.631 3.620 11.255 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.653 5.370 11.165 1.00 0.00 H new ATOM 0 HG LEU A 179 10.219 4.451 12.854 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.575 5.962 14.688 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.349 6.725 13.096 1.00 0.00 H new ATOM 0 HD13 LEU A 179 7.943 6.105 13.993 1.00 0.00 H new ATOM 0 HD21 LEU A 179 9.316 3.521 14.952 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.676 3.574 14.264 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.906 2.504 13.550 1.00 0.00 H new ATOM 422 N ARG A 180 6.657 6.720 10.904 1.00 0.00 N ATOM 423 CA ARG A 180 6.223 8.102 10.762 1.00 0.00 C ATOM 424 C ARG A 180 4.855 8.148 10.092 1.00 0.00 C ATOM 425 O ARG A 180 4.573 9.034 9.284 1.00 0.00 O ATOM 426 CB ARG A 180 7.234 8.899 9.938 1.00 0.00 C ATOM 427 CG ARG A 180 7.475 8.319 8.553 1.00 0.00 C ATOM 428 CD ARG A 180 8.955 8.084 8.287 1.00 0.00 C ATOM 429 NE ARG A 180 9.621 7.430 9.412 1.00 0.00 N ATOM 430 CZ ARG A 180 10.470 8.042 10.238 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.753 9.332 10.087 1.00 0.00 N ATOM 432 NH2 ARG A 180 11.035 7.361 11.225 1.00 0.00 N ATOM 0 H ARG A 180 7.214 6.371 10.124 1.00 0.00 H new ATOM 0 HA ARG A 180 6.153 8.550 11.753 1.00 0.00 H new ATOM 0 HB2 ARG A 180 6.881 9.925 9.838 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.181 8.938 10.477 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.934 7.378 8.454 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.074 8.998 7.800 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.069 7.471 7.393 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.442 9.038 8.083 1.00 0.00 H new ATOM 0 HE ARG A 180 9.424 6.443 9.575 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.319 9.864 9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.404 9.789 10.725 1.00 0.00 H new ATOM 0 HH21 ARG A 180 10.820 6.372 11.351 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.685 7.826 11.859 1.00 0.00 H new HETATM 446 N HSL A 181 3.989 7.133 10.460 1.00 0.00 N HETATM 447 CA HSL A 181 2.652 7.021 9.918 1.00 0.00 C HETATM 448 C HSL A 181 1.581 7.147 10.993 1.00 0.00 C HETATM 449 O HSL A 181 1.251 8.150 11.581 1.00 0.00 O HETATM 450 CB HSL A 181 2.353 5.668 9.286 1.00 0.00 C HETATM 451 CG HSL A 181 1.598 4.948 10.394 1.00 0.00 C HETATM 452 OD HSL A 181 1.032 5.942 11.208 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.825 4.301 9.979 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.270 4.312 10.970 1.00 0.00 H new HETATM 0 HB3 HSL A 181 1.752 5.766 8.382 1.00 0.00 H new HETATM 0 HB2 HSL A 181 3.265 5.140 9.006 1.00 0.00 H new HETATM 0 HA HSL A 181 2.625 7.825 9.183 1.00 0.00 H new TER 459 HSL A 181