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= -3.11 K(o=-3.1,f=-3.9!) USER MOD Single : A 158 SER OG : rot 67:sc= 0.356 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 3.835 1.626 -11.022 1.00 0.00 N ATOM 2 CA PHE A 155 4.834 2.544 -11.631 1.00 0.00 C ATOM 3 C PHE A 155 4.359 3.993 -11.576 1.00 0.00 C ATOM 4 O PHE A 155 3.176 4.278 -11.765 1.00 0.00 O ATOM 5 CB PHE A 155 5.064 2.121 -13.083 1.00 0.00 C ATOM 6 CG PHE A 155 5.527 0.699 -13.229 1.00 0.00 C ATOM 7 CD1 PHE A 155 6.853 0.362 -13.013 1.00 0.00 C ATOM 8 CD2 PHE A 155 4.634 -0.299 -13.586 1.00 0.00 C ATOM 9 CE1 PHE A 155 7.281 -0.945 -13.148 1.00 0.00 C ATOM 10 CE2 PHE A 155 5.057 -1.608 -13.723 1.00 0.00 C ATOM 11 CZ PHE A 155 6.382 -1.931 -13.504 1.00 0.00 C ATOM 0 HA PHE A 155 5.765 2.482 -11.068 1.00 0.00 H new ATOM 0 HB2 PHE A 155 4.137 2.252 -13.642 1.00 0.00 H new ATOM 0 HB3 PHE A 155 5.804 2.783 -13.533 1.00 0.00 H new ATOM 0 HD1 PHE A 155 7.561 1.129 -12.736 1.00 0.00 H new ATOM 0 HD2 PHE A 155 3.597 -0.052 -13.759 1.00 0.00 H new ATOM 0 HE1 PHE A 155 8.317 -1.195 -12.975 1.00 0.00 H new ATOM 0 HE2 PHE A 155 4.352 -2.377 -14.001 1.00 0.00 H new ATOM 0 HZ PHE A 155 6.714 -2.953 -13.611 1.00 0.00 H new ATOM 23 N LEU A 156 5.290 4.905 -11.314 1.00 0.00 N ATOM 24 CA LEU A 156 4.971 6.323 -11.232 1.00 0.00 C ATOM 25 C LEU A 156 4.722 6.907 -12.619 1.00 0.00 C ATOM 26 O LEU A 156 5.549 6.760 -13.521 1.00 0.00 O ATOM 27 CB LEU A 156 6.106 7.082 -10.541 1.00 0.00 C ATOM 28 CG LEU A 156 7.415 7.150 -11.331 1.00 0.00 C ATOM 29 CD1 LEU A 156 7.481 8.433 -12.145 1.00 0.00 C ATOM 30 CD2 LEU A 156 8.608 7.045 -10.393 1.00 0.00 C ATOM 0 H LEU A 156 6.273 4.685 -11.155 1.00 0.00 H new ATOM 0 HA LEU A 156 4.059 6.432 -10.644 1.00 0.00 H new ATOM 0 HB2 LEU A 156 5.770 8.098 -10.335 1.00 0.00 H new ATOM 0 HB3 LEU A 156 6.304 6.611 -9.578 1.00 0.00 H new ATOM 0 HG LEU A 156 7.447 6.307 -12.021 1.00 0.00 H new ATOM 0 HD11 LEU A 156 8.419 8.464 -12.700 1.00 0.00 H new ATOM 0 HD12 LEU A 156 6.645 8.464 -12.843 1.00 0.00 H new ATOM 0 HD13 LEU A 156 7.427 9.292 -11.476 1.00 0.00 H new ATOM 0 HD21 LEU A 156 9.531 7.095 -10.971 1.00 0.00 H new ATOM 0 HD22 LEU A 156 8.582 7.868 -9.678 1.00 0.00 H new ATOM 0 HD23 LEU A 156 8.567 6.097 -9.857 1.00 0.00 H new ATOM 42 N GLN A 157 3.582 7.568 -12.785 1.00 0.00 N ATOM 43 CA GLN A 157 3.230 8.173 -14.065 1.00 0.00 C ATOM 44 C GLN A 157 4.105 9.388 -14.345 1.00 0.00 C ATOM 45 O GLN A 157 4.983 9.351 -15.207 1.00 0.00 O ATOM 46 CB GLN A 157 1.753 8.571 -14.081 1.00 0.00 C ATOM 47 CG GLN A 157 0.879 7.624 -14.887 1.00 0.00 C ATOM 48 CD GLN A 157 -0.193 6.957 -14.046 1.00 0.00 C ATOM 49 OE1 GLN A 157 -0.125 5.761 -13.766 1.00 0.00 O ATOM 50 NE2 GLN A 157 -1.193 7.732 -13.639 1.00 0.00 N ATOM 0 H GLN A 157 2.886 7.699 -12.051 1.00 0.00 H new ATOM 0 HA GLN A 157 3.402 7.435 -14.849 1.00 0.00 H new ATOM 0 HB2 GLN A 157 1.384 8.610 -13.056 1.00 0.00 H new ATOM 0 HB3 GLN A 157 1.660 9.577 -14.491 1.00 0.00 H new ATOM 0 HG2 GLN A 157 0.406 8.176 -15.700 1.00 0.00 H new ATOM 0 HG3 GLN A 157 1.506 6.858 -15.344 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -1.210 8.719 -13.894 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -1.944 7.339 -13.071 1.00 0.00 H new ATOM 59 N SER A 158 3.862 10.460 -13.604 1.00 0.00 N ATOM 60 CA SER A 158 4.627 11.687 -13.760 1.00 0.00 C ATOM 61 C SER A 158 4.426 12.590 -12.555 1.00 0.00 C ATOM 62 O SER A 158 4.425 13.816 -12.669 1.00 0.00 O ATOM 63 CB SER A 158 4.224 12.416 -15.042 1.00 0.00 C ATOM 64 OG SER A 158 3.032 13.159 -14.853 1.00 0.00 O ATOM 0 H SER A 158 3.138 10.504 -12.887 1.00 0.00 H new ATOM 0 HA SER A 158 5.683 11.426 -13.831 1.00 0.00 H new ATOM 0 HB2 SER A 158 5.027 13.084 -15.352 1.00 0.00 H new ATOM 0 HB3 SER A 158 4.082 11.693 -15.846 1.00 0.00 H new ATOM 0 HG SER A 158 3.201 13.894 -14.227 1.00 0.00 H new ATOM 70 N ASP A 159 4.257 11.966 -11.398 1.00 0.00 N ATOM 71 CA ASP A 159 4.055 12.695 -10.156 1.00 0.00 C ATOM 72 C ASP A 159 4.326 11.795 -8.957 1.00 0.00 C ATOM 73 O ASP A 159 5.134 12.126 -8.090 1.00 0.00 O ATOM 74 CB ASP A 159 2.627 13.240 -10.085 1.00 0.00 C ATOM 75 CG ASP A 159 2.463 14.536 -10.856 1.00 0.00 C ATOM 76 OD1 ASP A 159 2.958 15.578 -10.377 1.00 0.00 O ATOM 77 OD2 ASP A 159 1.838 14.508 -11.937 1.00 0.00 O ATOM 0 H ASP A 159 4.256 10.951 -11.294 1.00 0.00 H new ATOM 0 HA ASP A 159 4.755 13.530 -10.133 1.00 0.00 H new ATOM 0 HB2 ASP A 159 1.937 12.495 -10.481 1.00 0.00 H new ATOM 0 HB3 ASP A 159 2.355 13.404 -9.042 1.00 0.00 H new ATOM 82 N VAL A 160 3.643 10.655 -8.918 1.00 0.00 N ATOM 83 CA VAL A 160 3.800 9.690 -7.827 1.00 0.00 C ATOM 84 C VAL A 160 3.052 10.146 -6.567 1.00 0.00 C ATOM 85 O VAL A 160 2.351 9.360 -5.929 1.00 0.00 O ATOM 86 CB VAL A 160 5.299 9.432 -7.504 1.00 0.00 C ATOM 87 CG1 VAL A 160 5.716 10.057 -6.176 1.00 0.00 C ATOM 88 CG2 VAL A 160 5.589 7.938 -7.503 1.00 0.00 C ATOM 0 H VAL A 160 2.971 10.373 -9.632 1.00 0.00 H new ATOM 0 HA VAL A 160 3.361 8.751 -8.165 1.00 0.00 H new ATOM 0 HB VAL A 160 5.889 9.911 -8.286 1.00 0.00 H new ATOM 0 HG11 VAL A 160 6.770 9.851 -5.992 1.00 0.00 H new ATOM 0 HG12 VAL A 160 5.558 11.135 -6.216 1.00 0.00 H new ATOM 0 HG13 VAL A 160 5.118 9.632 -5.370 1.00 0.00 H new ATOM 0 HG21 VAL A 160 6.642 7.772 -7.275 1.00 0.00 H new ATOM 0 HG22 VAL A 160 4.973 7.448 -6.749 1.00 0.00 H new ATOM 0 HG23 VAL A 160 5.360 7.522 -8.484 1.00 0.00 H new ATOM 98 N PHE A 161 3.210 11.422 -6.222 1.00 0.00 N ATOM 99 CA PHE A 161 2.562 12.009 -5.051 1.00 0.00 C ATOM 100 C PHE A 161 1.073 12.257 -5.294 1.00 0.00 C ATOM 101 O PHE A 161 0.411 12.920 -4.496 1.00 0.00 O ATOM 102 CB PHE A 161 3.253 13.321 -4.669 1.00 0.00 C ATOM 103 CG PHE A 161 4.194 13.187 -3.504 1.00 0.00 C ATOM 104 CD1 PHE A 161 5.468 12.673 -3.682 1.00 0.00 C ATOM 105 CD2 PHE A 161 3.802 13.573 -2.232 1.00 0.00 C ATOM 106 CE1 PHE A 161 6.335 12.548 -2.614 1.00 0.00 C ATOM 107 CE2 PHE A 161 4.665 13.450 -1.160 1.00 0.00 C ATOM 108 CZ PHE A 161 5.933 12.937 -1.350 1.00 0.00 C ATOM 0 H PHE A 161 3.790 12.078 -6.746 1.00 0.00 H new ATOM 0 HA PHE A 161 2.653 11.297 -4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 161 3.806 13.696 -5.531 1.00 0.00 H new ATOM 0 HB3 PHE A 161 2.494 14.066 -4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 161 5.787 12.366 -4.667 1.00 0.00 H new ATOM 0 HD2 PHE A 161 2.811 13.974 -2.077 1.00 0.00 H new ATOM 0 HE1 PHE A 161 7.326 12.147 -2.766 1.00 0.00 H new ATOM 0 HE2 PHE A 161 4.348 13.755 -0.174 1.00 0.00 H new ATOM 0 HZ PHE A 161 6.609 12.840 -0.513 1.00 0.00 H new ATOM 118 N PHE A 162 0.552 11.725 -6.394 1.00 0.00 N ATOM 119 CA PHE A 162 -0.853 11.895 -6.729 1.00 0.00 C ATOM 120 C PHE A 162 -1.305 10.877 -7.771 1.00 0.00 C ATOM 121 O PHE A 162 -2.429 10.951 -8.269 1.00 0.00 O ATOM 122 CB PHE A 162 -1.116 13.304 -7.249 1.00 0.00 C ATOM 123 CG PHE A 162 -1.273 14.327 -6.160 1.00 0.00 C ATOM 124 CD1 PHE A 162 -2.450 14.404 -5.433 1.00 0.00 C ATOM 125 CD2 PHE A 162 -0.247 15.209 -5.864 1.00 0.00 C ATOM 126 CE1 PHE A 162 -2.601 15.343 -4.431 1.00 0.00 C ATOM 127 CE2 PHE A 162 -0.392 16.150 -4.861 1.00 0.00 C ATOM 128 CZ PHE A 162 -1.571 16.217 -4.144 1.00 0.00 C ATOM 0 H PHE A 162 1.083 11.173 -7.067 1.00 0.00 H new ATOM 0 HA PHE A 162 -1.425 11.734 -5.815 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -0.294 13.602 -7.900 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -2.019 13.294 -7.860 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -3.258 13.722 -5.652 1.00 0.00 H new ATOM 0 HD2 PHE A 162 0.676 15.161 -6.422 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -3.524 15.394 -3.872 1.00 0.00 H new ATOM 0 HE2 PHE A 162 0.416 16.832 -4.638 1.00 0.00 H new ATOM 0 HZ PHE A 162 -1.687 16.951 -3.361 1.00 0.00 H new ATOM 138 N LEU A 163 -0.450 9.902 -8.071 1.00 0.00 N ATOM 139 CA LEU A 163 -0.802 8.862 -9.018 1.00 0.00 C ATOM 140 C LEU A 163 -1.927 8.039 -8.422 1.00 0.00 C ATOM 141 O LEU A 163 -2.835 7.585 -9.118 1.00 0.00 O ATOM 142 CB LEU A 163 0.403 7.966 -9.295 1.00 0.00 C ATOM 143 CG LEU A 163 0.368 7.226 -10.628 1.00 0.00 C ATOM 144 CD1 LEU A 163 1.449 6.158 -10.672 1.00 0.00 C ATOM 145 CD2 LEU A 163 -1.004 6.612 -10.868 1.00 0.00 C ATOM 0 H LEU A 163 0.485 9.815 -7.672 1.00 0.00 H new ATOM 0 HA LEU A 163 -1.118 9.311 -9.960 1.00 0.00 H new ATOM 0 HB2 LEU A 163 1.305 8.576 -9.260 1.00 0.00 H new ATOM 0 HB3 LEU A 163 0.483 7.233 -8.492 1.00 0.00 H new ATOM 0 HG LEU A 163 0.562 7.945 -11.424 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.410 5.640 -11.630 1.00 0.00 H new ATOM 0 HD12 LEU A 163 2.427 6.625 -10.552 1.00 0.00 H new ATOM 0 HD13 LEU A 163 1.287 5.443 -9.866 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -1.006 6.089 -11.824 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -1.232 5.907 -10.068 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -1.757 7.400 -10.883 1.00 0.00 H new ATOM 157 N PHE A 164 -1.852 7.882 -7.107 1.00 0.00 N ATOM 158 CA PHE A 164 -2.853 7.139 -6.346 1.00 0.00 C ATOM 159 C PHE A 164 -2.793 5.636 -6.620 1.00 0.00 C ATOM 160 O PHE A 164 -3.600 4.875 -6.087 1.00 0.00 O ATOM 161 CB PHE A 164 -4.253 7.677 -6.655 1.00 0.00 C ATOM 162 CG PHE A 164 -5.337 7.022 -5.849 1.00 0.00 C ATOM 163 CD1 PHE A 164 -5.281 7.016 -4.465 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.411 6.409 -6.476 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.277 6.413 -3.720 1.00 0.00 C ATOM 166 CE2 PHE A 164 -7.410 5.804 -5.736 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.342 5.807 -4.356 1.00 0.00 C ATOM 0 H PHE A 164 -1.098 8.265 -6.537 1.00 0.00 H new ATOM 0 HA PHE A 164 -2.631 7.283 -5.289 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -4.270 8.751 -6.468 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.463 7.534 -7.715 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -4.450 7.488 -3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -6.468 6.404 -7.554 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.222 6.416 -2.641 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -8.242 5.330 -6.236 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.121 5.336 -3.775 1.00 0.00 H new ATOM 177 N LEU A 165 -1.832 5.204 -7.433 1.00 0.00 N ATOM 178 CA LEU A 165 -1.685 3.786 -7.736 1.00 0.00 C ATOM 179 C LEU A 165 -1.247 3.024 -6.493 1.00 0.00 C ATOM 180 O LEU A 165 -1.901 2.073 -6.067 1.00 0.00 O ATOM 181 CB LEU A 165 -0.666 3.573 -8.854 1.00 0.00 C ATOM 182 CG LEU A 165 -1.152 2.699 -10.015 1.00 0.00 C ATOM 183 CD1 LEU A 165 -1.589 3.562 -11.188 1.00 0.00 C ATOM 184 CD2 LEU A 165 -0.063 1.727 -10.443 1.00 0.00 C ATOM 0 H LEU A 165 -1.150 5.810 -7.889 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.652 3.409 -8.067 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -0.374 4.546 -9.249 1.00 0.00 H new ATOM 0 HB3 LEU A 165 0.229 3.120 -8.428 1.00 0.00 H new ATOM 0 HG LEU A 165 -2.012 2.123 -9.674 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -1.931 2.923 -12.002 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -2.402 4.217 -10.875 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -0.748 4.166 -11.529 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -0.426 1.114 -11.268 1.00 0.00 H new ATOM 0 HD22 LEU A 165 0.817 2.285 -10.764 1.00 0.00 H new ATOM 0 HD23 LEU A 165 0.202 1.084 -9.603 1.00 0.00 H new ATOM 196 N LEU A 166 -0.126 3.451 -5.923 1.00 0.00 N ATOM 197 CA LEU A 166 0.418 2.816 -4.732 1.00 0.00 C ATOM 198 C LEU A 166 1.413 3.737 -4.019 1.00 0.00 C ATOM 199 O LEU A 166 2.516 3.318 -3.670 1.00 0.00 O ATOM 200 CB LEU A 166 1.097 1.500 -5.120 1.00 0.00 C ATOM 201 CG LEU A 166 0.656 0.279 -4.312 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.700 -0.217 -4.790 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.696 -0.827 -4.409 1.00 0.00 C ATOM 0 H LEU A 166 0.424 4.237 -6.269 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.401 2.613 -4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 166 0.904 1.307 -6.175 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.175 1.619 -5.010 1.00 0.00 H new ATOM 0 HG LEU A 166 0.563 0.573 -3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.997 -1.086 -4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.440 0.574 -4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.636 -0.494 -5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.366 -1.688 -3.828 1.00 0.00 H new ATOM 0 HD22 LEU A 166 1.821 -1.119 -5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.647 -0.467 -4.017 1.00 0.00 H new ATOM 215 N PRO A 167 1.038 5.013 -3.800 1.00 0.00 N ATOM 216 CA PRO A 167 1.915 5.982 -3.137 1.00 0.00 C ATOM 217 C PRO A 167 2.224 5.657 -1.673 1.00 0.00 C ATOM 218 O PRO A 167 3.299 6.009 -1.184 1.00 0.00 O ATOM 219 CB PRO A 167 1.164 7.314 -3.249 1.00 0.00 C ATOM 220 CG PRO A 167 -0.256 6.963 -3.538 1.00 0.00 C ATOM 221 CD PRO A 167 -0.253 5.607 -4.195 1.00 0.00 C ATOM 0 HA PRO A 167 2.895 5.987 -3.613 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.244 7.886 -2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.582 7.932 -4.043 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -0.843 6.945 -2.620 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -0.711 7.707 -4.192 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.091 4.999 -3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.338 5.690 -5.279 1.00 0.00 H new ATOM 229 N PRO A 168 1.311 4.998 -0.937 1.00 0.00 N ATOM 230 CA PRO A 168 1.539 4.669 0.463 1.00 0.00 C ATOM 231 C PRO A 168 2.156 3.292 0.654 1.00 0.00 C ATOM 232 O PRO A 168 1.459 2.324 0.959 1.00 0.00 O ATOM 233 CB PRO A 168 0.126 4.714 1.011 1.00 0.00 C ATOM 234 CG PRO A 168 -0.695 4.124 -0.083 1.00 0.00 C ATOM 235 CD PRO A 168 -0.022 4.529 -1.375 1.00 0.00 C ATOM 0 HA PRO A 168 2.244 5.340 0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.036 4.140 1.934 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.183 5.734 1.238 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.744 3.039 0.008 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.720 4.494 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.055 3.691 -2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.576 5.316 -1.887 1.00 0.00 H new ATOM 243 N ILE A 169 3.471 3.212 0.487 1.00 0.00 N ATOM 244 CA ILE A 169 4.174 1.953 0.661 1.00 0.00 C ATOM 245 C ILE A 169 4.251 1.612 2.151 1.00 0.00 C ATOM 246 O ILE A 169 3.224 1.311 2.749 1.00 0.00 O ATOM 247 CB ILE A 169 5.580 1.986 0.027 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.257 3.323 0.334 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.490 1.736 -1.474 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.253 4.313 -0.815 1.00 0.00 C ATOM 0 H ILE A 169 4.066 4.000 0.233 1.00 0.00 H new ATOM 0 HA ILE A 169 3.615 1.174 0.143 1.00 0.00 H new ATOM 0 HB ILE A 169 6.189 1.191 0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.760 3.779 1.190 1.00 0.00 H new ATOM 0 HG13 ILE A 169 7.289 3.133 0.629 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.490 1.762 -1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.042 0.759 -1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 169 4.874 2.508 -1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.754 5.231 -0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.778 3.883 -1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.225 4.538 -1.098 1.00 0.00 H new ATOM 262 N ILE A 170 5.452 1.689 2.744 1.00 0.00 N ATOM 263 CA ILE A 170 5.672 1.419 4.171 1.00 0.00 C ATOM 264 C ILE A 170 4.639 0.461 4.750 1.00 0.00 C ATOM 265 O ILE A 170 4.966 -0.637 5.200 1.00 0.00 O ATOM 266 CB ILE A 170 5.657 2.726 4.991 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.608 3.752 4.373 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.036 2.455 6.440 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.055 5.160 4.368 1.00 0.00 C ATOM 0 H ILE A 170 6.303 1.942 2.242 1.00 0.00 H new ATOM 0 HA ILE A 170 6.653 0.948 4.241 1.00 0.00 H new ATOM 0 HB ILE A 170 4.646 3.133 4.972 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.549 3.741 4.923 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.834 3.455 3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.020 3.389 7.001 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.323 1.756 6.878 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.037 2.025 6.480 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.782 5.835 3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.129 5.185 3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.855 5.476 5.392 1.00 0.00 H new ATOM 281 N LEU A 171 3.392 0.899 4.727 1.00 0.00 N ATOM 282 CA LEU A 171 2.285 0.103 5.241 1.00 0.00 C ATOM 283 C LEU A 171 2.068 -1.137 4.381 1.00 0.00 C ATOM 284 O LEU A 171 2.028 -2.258 4.888 1.00 0.00 O ATOM 285 CB LEU A 171 1.004 0.939 5.280 1.00 0.00 C ATOM 286 CG LEU A 171 0.947 1.989 6.390 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.857 1.320 7.753 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.162 2.902 6.322 1.00 0.00 C ATOM 0 H LEU A 171 3.117 1.808 4.355 1.00 0.00 H new ATOM 0 HA LEU A 171 2.535 -0.214 6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.887 1.442 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.153 0.267 5.393 1.00 0.00 H new ATOM 0 HG LEU A 171 0.053 2.595 6.246 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.817 2.083 8.531 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.044 0.708 7.799 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.733 0.690 7.907 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.105 3.643 7.119 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.069 2.310 6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.183 3.408 5.357 1.00 0.00 H new ATOM 300 N ASP A 172 1.936 -0.926 3.075 1.00 0.00 N ATOM 301 CA ASP A 172 1.732 -2.023 2.137 1.00 0.00 C ATOM 302 C ASP A 172 3.024 -2.804 1.930 1.00 0.00 C ATOM 303 O ASP A 172 3.003 -3.945 1.467 1.00 0.00 O ATOM 304 CB ASP A 172 1.223 -1.487 0.798 1.00 0.00 C ATOM 305 CG ASP A 172 -0.290 -1.513 0.705 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.944 -0.751 1.448 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.821 -2.294 -0.113 1.00 0.00 O ATOM 0 H ASP A 172 1.967 -0.003 2.642 1.00 0.00 H new ATOM 0 HA ASP A 172 0.985 -2.697 2.557 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.576 -0.465 0.661 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.645 -2.081 -0.013 1.00 0.00 H new ATOM 312 N ALA A 173 4.150 -2.181 2.267 1.00 0.00 N ATOM 313 CA ALA A 173 5.447 -2.819 2.109 1.00 0.00 C ATOM 314 C ALA A 173 5.710 -3.816 3.234 1.00 0.00 C ATOM 315 O ALA A 173 5.666 -5.027 3.022 1.00 0.00 O ATOM 316 CB ALA A 173 6.549 -1.771 2.056 1.00 0.00 C ATOM 0 H ALA A 173 4.187 -1.237 2.650 1.00 0.00 H new ATOM 0 HA ALA A 173 5.442 -3.369 1.168 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.514 -2.264 1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.376 -1.104 1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.547 -1.194 2.981 1.00 0.00 H new ATOM 322 N GLY A 174 5.985 -3.300 4.428 1.00 0.00 N ATOM 323 CA GLY A 174 6.250 -4.165 5.562 1.00 0.00 C ATOM 324 C GLY A 174 5.128 -4.148 6.583 1.00 0.00 C ATOM 325 O GLY A 174 4.948 -5.112 7.326 1.00 0.00 O ATOM 0 H GLY A 174 6.029 -2.301 4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.400 -5.185 5.209 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.178 -3.855 6.042 1.00 0.00 H new ATOM 329 N TYR A 175 4.378 -3.047 6.624 1.00 0.00 N ATOM 330 CA TYR A 175 3.265 -2.893 7.567 1.00 0.00 C ATOM 331 C TYR A 175 3.763 -2.632 8.989 1.00 0.00 C ATOM 332 O TYR A 175 3.183 -1.824 9.714 1.00 0.00 O ATOM 333 CB TYR A 175 2.358 -4.128 7.549 1.00 0.00 C ATOM 334 CG TYR A 175 1.109 -3.970 8.388 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.273 -2.872 8.225 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.767 -4.919 9.343 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.867 -2.725 8.991 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.372 -4.779 10.113 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.185 -3.680 9.933 1.00 0.00 C ATOM 340 OH TYR A 175 -2.320 -3.537 10.699 1.00 0.00 O ATOM 0 H TYR A 175 4.520 -2.243 6.012 1.00 0.00 H new ATOM 0 HA TYR A 175 2.688 -2.026 7.245 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.070 -4.343 6.520 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.922 -4.989 7.909 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.518 -2.122 7.488 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.402 -5.781 9.486 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.506 -1.866 8.853 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.624 -5.526 10.851 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.398 -4.297 11.313 1.00 0.00 H new ATOM 350 N PHE A 176 4.835 -3.311 9.385 1.00 0.00 N ATOM 351 CA PHE A 176 5.395 -3.135 10.719 1.00 0.00 C ATOM 352 C PHE A 176 6.510 -2.089 10.708 1.00 0.00 C ATOM 353 O PHE A 176 6.975 -1.658 11.763 1.00 0.00 O ATOM 354 CB PHE A 176 5.929 -4.467 11.253 1.00 0.00 C ATOM 355 CG PHE A 176 5.272 -4.904 12.531 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.950 -5.320 12.538 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.975 -4.898 13.725 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.342 -5.723 13.712 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.373 -5.299 14.902 1.00 0.00 C ATOM 360 CZ PHE A 176 4.054 -5.712 14.896 1.00 0.00 C ATOM 0 H PHE A 176 5.331 -3.986 8.803 1.00 0.00 H new ATOM 0 HA PHE A 176 4.600 -2.784 11.377 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.783 -5.238 10.496 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.003 -4.380 11.417 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.388 -5.329 11.616 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.006 -4.576 13.736 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.312 -6.046 13.704 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.932 -5.290 15.826 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.581 -6.025 15.815 1.00 0.00 H new ATOM 370 N LEU A 177 6.927 -1.676 9.510 1.00 0.00 N ATOM 371 CA LEU A 177 7.978 -0.671 9.369 1.00 0.00 C ATOM 372 C LEU A 177 7.699 0.545 10.256 1.00 0.00 C ATOM 373 O LEU A 177 8.602 1.061 10.915 1.00 0.00 O ATOM 374 CB LEU A 177 8.108 -0.229 7.908 1.00 0.00 C ATOM 375 CG LEU A 177 8.040 -1.356 6.873 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.378 -0.828 5.488 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.980 -2.491 7.256 1.00 0.00 C ATOM 0 H LEU A 177 6.553 -2.022 8.626 1.00 0.00 H new ATOM 0 HA LEU A 177 8.916 -1.125 9.688 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.317 0.489 7.691 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.056 0.295 7.788 1.00 0.00 H new ATOM 0 HG LEU A 177 7.022 -1.745 6.854 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.325 -1.642 4.765 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.666 -0.050 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.386 -0.413 5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.918 -3.282 6.509 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.002 -2.116 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.693 -2.888 8.230 1.00 0.00 H new ATOM 389 N PRO A 178 6.438 1.022 10.284 1.00 0.00 N ATOM 390 CA PRO A 178 6.045 2.184 11.096 1.00 0.00 C ATOM 391 C PRO A 178 6.286 1.977 12.592 1.00 0.00 C ATOM 392 O PRO A 178 6.193 2.921 13.375 1.00 0.00 O ATOM 393 CB PRO A 178 4.544 2.332 10.816 1.00 0.00 C ATOM 394 CG PRO A 178 4.320 1.615 9.531 1.00 0.00 C ATOM 395 CD PRO A 178 5.296 0.478 9.529 1.00 0.00 C ATOM 0 HA PRO A 178 6.633 3.064 10.837 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.948 1.898 11.619 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.259 3.381 10.738 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.295 1.252 9.458 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.485 2.275 8.680 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.882 -0.410 10.007 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.581 0.192 8.516 1.00 0.00 H new ATOM 403 N LEU A 179 6.599 0.743 12.987 1.00 0.00 N ATOM 404 CA LEU A 179 6.852 0.434 14.389 1.00 0.00 C ATOM 405 C LEU A 179 7.990 1.290 14.930 1.00 0.00 C ATOM 406 O LEU A 179 7.834 1.999 15.924 1.00 0.00 O ATOM 407 CB LEU A 179 7.190 -1.050 14.552 1.00 0.00 C ATOM 408 CG LEU A 179 7.579 -1.476 15.968 1.00 0.00 C ATOM 409 CD1 LEU A 179 6.489 -1.096 16.958 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.850 -2.972 16.020 1.00 0.00 C ATOM 0 H LEU A 179 6.683 -0.054 12.356 1.00 0.00 H new ATOM 0 HA LEU A 179 5.949 0.656 14.958 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.329 -1.639 14.236 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.010 -1.296 13.877 1.00 0.00 H new ATOM 0 HG LEU A 179 8.493 -0.952 16.246 1.00 0.00 H new ATOM 0 HD11 LEU A 179 6.783 -1.407 17.960 1.00 0.00 H new ATOM 0 HD12 LEU A 179 6.343 -0.016 16.941 1.00 0.00 H new ATOM 0 HD13 LEU A 179 5.558 -1.592 16.683 1.00 0.00 H new ATOM 0 HD21 LEU A 179 8.125 -3.257 17.035 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.953 -3.515 15.721 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.666 -3.218 15.340 1.00 0.00 H new ATOM 422 N ARG A 180 9.136 1.220 14.262 1.00 0.00 N ATOM 423 CA ARG A 180 10.305 1.994 14.668 1.00 0.00 C ATOM 424 C ARG A 180 10.319 3.359 13.986 1.00 0.00 C ATOM 425 O ARG A 180 11.358 3.813 13.505 1.00 0.00 O ATOM 426 CB ARG A 180 11.594 1.232 14.350 1.00 0.00 C ATOM 427 CG ARG A 180 11.662 0.701 12.926 1.00 0.00 C ATOM 428 CD ARG A 180 11.919 -0.798 12.903 1.00 0.00 C ATOM 429 NE ARG A 180 10.699 -1.561 12.648 1.00 0.00 N ATOM 430 CZ ARG A 180 10.367 -2.064 11.459 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.141 -1.861 10.400 1.00 0.00 N ATOM 432 NH2 ARG A 180 9.250 -2.767 11.328 1.00 0.00 N ATOM 0 H ARG A 180 9.281 0.636 13.438 1.00 0.00 H new ATOM 0 HA ARG A 180 10.247 2.148 15.745 1.00 0.00 H new ATOM 0 HB2 ARG A 180 12.445 1.890 14.523 1.00 0.00 H new ATOM 0 HB3 ARG A 180 11.691 0.397 15.044 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.727 0.919 12.410 1.00 0.00 H new ATOM 0 HG3 ARG A 180 12.454 1.216 12.382 1.00 0.00 H new ATOM 0 HD2 ARG A 180 12.657 -1.027 12.134 1.00 0.00 H new ATOM 0 HD3 ARG A 180 12.346 -1.107 13.857 1.00 0.00 H new ATOM 0 HE ARG A 180 10.062 -1.719 13.429 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.998 -1.316 10.492 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.879 -2.250 9.494 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.647 -2.922 12.136 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.994 -3.153 10.419 1.00 0.00 H new HETATM 446 N HSL A 181 9.104 4.021 13.957 1.00 0.00 N HETATM 447 CA HSL A 181 8.948 5.326 13.347 1.00 0.00 C HETATM 448 C HSL A 181 8.507 6.383 14.350 1.00 0.00 C HETATM 449 O HSL A 181 8.879 6.509 15.493 1.00 0.00 O HETATM 450 CB HSL A 181 7.863 5.390 12.285 1.00 0.00 C HETATM 451 CG HSL A 181 7.359 6.818 12.432 1.00 0.00 C HETATM 452 OD HSL A 181 7.610 7.190 13.763 1.00 0.00 O HETATM 0 HG3 HSL A 181 7.872 7.485 11.739 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.295 6.880 12.205 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.257 5.197 11.287 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.074 4.659 12.463 1.00 0.00 H new HETATM 0 HA HSL A 181 9.937 5.507 12.926 1.00 0.00 H new TER 459 HSL A 181