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= -0.418 X(o=-0.42,f=-0.86) USER MOD Single : A 158 SER OG : rot -45:sc= -1.57 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -18.437 0.734 -2.679 1.00 0.00 N ATOM 2 CA PHE A 155 -18.087 1.146 -1.295 1.00 0.00 C ATOM 3 C PHE A 155 -16.989 2.204 -1.291 1.00 0.00 C ATOM 4 O PHE A 155 -17.269 3.395 -1.170 1.00 0.00 O ATOM 5 CB PHE A 155 -17.644 -0.091 -0.516 1.00 0.00 C ATOM 6 CG PHE A 155 -18.622 -0.517 0.542 1.00 0.00 C ATOM 7 CD1 PHE A 155 -19.862 -1.028 0.194 1.00 0.00 C ATOM 8 CD2 PHE A 155 -18.301 -0.404 1.885 1.00 0.00 C ATOM 9 CE1 PHE A 155 -20.763 -1.419 1.165 1.00 0.00 C ATOM 10 CE2 PHE A 155 -19.198 -0.793 2.861 1.00 0.00 C ATOM 11 CZ PHE A 155 -20.431 -1.301 2.501 1.00 0.00 C ATOM 0 HA PHE A 155 -18.962 1.590 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -17.494 -0.915 -1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -16.680 0.110 -0.048 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -20.127 -1.122 -0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -17.338 -0.007 2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -21.726 -1.817 0.880 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -18.935 -0.700 3.904 1.00 0.00 H new ATOM 0 HZ PHE A 155 -21.134 -1.605 3.262 1.00 0.00 H new ATOM 23 N LEU A 156 -15.743 1.763 -1.417 1.00 0.00 N ATOM 24 CA LEU A 156 -14.610 2.668 -1.421 1.00 0.00 C ATOM 25 C LEU A 156 -13.342 1.955 -1.877 1.00 0.00 C ATOM 26 O LEU A 156 -12.847 2.193 -2.979 1.00 0.00 O ATOM 27 CB LEU A 156 -14.413 3.255 -0.022 1.00 0.00 C ATOM 28 CG LEU A 156 -15.210 4.526 0.287 1.00 0.00 C ATOM 29 CD1 LEU A 156 -14.601 5.257 1.472 1.00 0.00 C ATOM 30 CD2 LEU A 156 -15.270 5.439 -0.928 1.00 0.00 C ATOM 0 H LEU A 156 -15.496 0.779 -1.518 1.00 0.00 H new ATOM 0 HA LEU A 156 -14.814 3.475 -2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -14.680 2.494 0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -13.353 3.471 0.115 1.00 0.00 H new ATOM 0 HG LEU A 156 -16.229 4.235 0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -15.178 6.158 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -14.616 4.607 2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -13.572 5.531 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -15.841 6.334 -0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -14.259 5.723 -1.220 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -15.753 4.915 -1.753 1.00 0.00 H new ATOM 42 N GLN A 157 -12.820 1.080 -1.022 1.00 0.00 N ATOM 43 CA GLN A 157 -11.606 0.328 -1.332 1.00 0.00 C ATOM 44 C GLN A 157 -10.372 1.212 -1.193 1.00 0.00 C ATOM 45 O GLN A 157 -9.592 1.365 -2.133 1.00 0.00 O ATOM 46 CB GLN A 157 -11.676 -0.261 -2.744 1.00 0.00 C ATOM 47 CG GLN A 157 -10.975 -1.602 -2.880 1.00 0.00 C ATOM 48 CD GLN A 157 -11.482 -2.630 -1.885 1.00 0.00 C ATOM 49 OE1 GLN A 157 -12.651 -2.613 -1.499 1.00 0.00 O ATOM 50 NE2 GLN A 157 -10.602 -3.531 -1.465 1.00 0.00 N ATOM 0 H GLN A 157 -13.219 0.873 -0.106 1.00 0.00 H new ATOM 0 HA GLN A 157 -11.529 -0.492 -0.618 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -12.722 -0.377 -3.029 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -11.231 0.445 -3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -11.117 -1.981 -3.892 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -9.903 -1.463 -2.739 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -9.643 -3.507 -1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -10.885 -4.247 -0.796 1.00 0.00 H new ATOM 59 N SER A 158 -10.202 1.795 -0.011 1.00 0.00 N ATOM 60 CA SER A 158 -9.065 2.666 0.255 1.00 0.00 C ATOM 61 C SER A 158 -9.081 3.870 -0.678 1.00 0.00 C ATOM 62 O SER A 158 -8.148 4.082 -1.454 1.00 0.00 O ATOM 63 CB SER A 158 -7.755 1.891 0.100 1.00 0.00 C ATOM 64 OG SER A 158 -6.639 2.763 0.159 1.00 0.00 O ATOM 0 H SER A 158 -10.838 1.679 0.778 1.00 0.00 H new ATOM 0 HA SER A 158 -9.140 3.026 1.281 1.00 0.00 H new ATOM 0 HB2 SER A 158 -7.677 1.141 0.887 1.00 0.00 H new ATOM 0 HB3 SER A 158 -7.754 1.357 -0.850 1.00 0.00 H new ATOM 0 HG SER A 158 -6.810 3.552 -0.397 1.00 0.00 H new ATOM 70 N ASP A 159 -10.151 4.656 -0.596 1.00 0.00 N ATOM 71 CA ASP A 159 -10.304 5.847 -1.428 1.00 0.00 C ATOM 72 C ASP A 159 -10.690 5.480 -2.858 1.00 0.00 C ATOM 73 O ASP A 159 -11.736 5.902 -3.351 1.00 0.00 O ATOM 74 CB ASP A 159 -9.014 6.671 -1.434 1.00 0.00 C ATOM 75 CG ASP A 159 -9.275 8.150 -1.633 1.00 0.00 C ATOM 76 OD1 ASP A 159 -9.512 8.852 -0.627 1.00 0.00 O ATOM 77 OD2 ASP A 159 -9.244 8.608 -2.795 1.00 0.00 O ATOM 0 H ASP A 159 -10.929 4.489 0.042 1.00 0.00 H new ATOM 0 HA ASP A 159 -11.107 6.446 -0.998 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -8.486 6.521 -0.492 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -8.359 6.310 -2.227 1.00 0.00 H new ATOM 82 N VAL A 160 -9.835 4.702 -3.520 1.00 0.00 N ATOM 83 CA VAL A 160 -10.067 4.277 -4.906 1.00 0.00 C ATOM 84 C VAL A 160 -9.570 5.336 -5.893 1.00 0.00 C ATOM 85 O VAL A 160 -8.882 5.021 -6.864 1.00 0.00 O ATOM 86 CB VAL A 160 -11.561 3.945 -5.175 1.00 0.00 C ATOM 87 CG1 VAL A 160 -12.263 5.052 -5.958 1.00 0.00 C ATOM 88 CG2 VAL A 160 -11.684 2.618 -5.908 1.00 0.00 C ATOM 0 H VAL A 160 -8.967 4.349 -3.117 1.00 0.00 H new ATOM 0 HA VAL A 160 -9.496 3.361 -5.056 1.00 0.00 H new ATOM 0 HB VAL A 160 -12.057 3.867 -4.207 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -13.305 4.777 -6.123 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -12.219 5.982 -5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -11.767 5.188 -6.919 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -12.736 2.399 -6.089 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -11.156 2.678 -6.860 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -11.248 1.825 -5.301 1.00 0.00 H new ATOM 98 N PHE A 161 -9.915 6.594 -5.625 1.00 0.00 N ATOM 99 CA PHE A 161 -9.503 7.713 -6.469 1.00 0.00 C ATOM 100 C PHE A 161 -8.032 8.063 -6.246 1.00 0.00 C ATOM 101 O PHE A 161 -7.543 9.077 -6.745 1.00 0.00 O ATOM 102 CB PHE A 161 -10.379 8.937 -6.192 1.00 0.00 C ATOM 103 CG PHE A 161 -11.433 9.169 -7.235 1.00 0.00 C ATOM 104 CD1 PHE A 161 -12.193 8.115 -7.716 1.00 0.00 C ATOM 105 CD2 PHE A 161 -11.662 10.440 -7.737 1.00 0.00 C ATOM 106 CE1 PHE A 161 -13.163 8.324 -8.678 1.00 0.00 C ATOM 107 CE2 PHE A 161 -12.630 10.656 -8.699 1.00 0.00 C ATOM 108 CZ PHE A 161 -13.381 9.596 -9.170 1.00 0.00 C ATOM 0 H PHE A 161 -10.484 6.865 -4.823 1.00 0.00 H new ATOM 0 HA PHE A 161 -9.627 7.411 -7.509 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -10.860 8.817 -5.221 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -9.744 9.821 -6.126 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -12.025 7.119 -7.335 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -11.077 11.271 -7.372 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -13.749 7.494 -9.044 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -12.799 11.651 -9.082 1.00 0.00 H new ATOM 0 HZ PHE A 161 -14.138 9.762 -9.922 1.00 0.00 H new ATOM 118 N PHE A 162 -7.333 7.221 -5.492 1.00 0.00 N ATOM 119 CA PHE A 162 -5.924 7.437 -5.195 1.00 0.00 C ATOM 120 C PHE A 162 -5.281 6.163 -4.651 1.00 0.00 C ATOM 121 O PHE A 162 -4.148 6.186 -4.171 1.00 0.00 O ATOM 122 CB PHE A 162 -5.763 8.570 -4.181 1.00 0.00 C ATOM 123 CG PHE A 162 -5.657 9.928 -4.813 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.768 10.154 -5.851 1.00 0.00 C ATOM 125 CD2 PHE A 162 -6.446 10.978 -4.370 1.00 0.00 C ATOM 126 CE1 PHE A 162 -4.666 11.402 -6.436 1.00 0.00 C ATOM 127 CE2 PHE A 162 -6.349 12.229 -4.952 1.00 0.00 C ATOM 128 CZ PHE A 162 -5.457 12.440 -5.986 1.00 0.00 C ATOM 0 H PHE A 162 -7.724 6.377 -5.073 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.422 7.712 -6.123 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -6.613 8.561 -3.499 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -4.872 8.386 -3.581 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.147 9.345 -6.207 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -7.144 10.818 -3.562 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -3.968 11.565 -7.244 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -6.969 13.039 -4.599 1.00 0.00 H new ATOM 0 HZ PHE A 162 -5.379 13.416 -6.442 1.00 0.00 H new ATOM 138 N LEU A 163 -5.999 5.046 -4.756 1.00 0.00 N ATOM 139 CA LEU A 163 -5.489 3.765 -4.306 1.00 0.00 C ATOM 140 C LEU A 163 -4.366 3.335 -5.232 1.00 0.00 C ATOM 141 O LEU A 163 -3.356 2.781 -4.798 1.00 0.00 O ATOM 142 CB LEU A 163 -6.616 2.722 -4.302 1.00 0.00 C ATOM 143 CG LEU A 163 -6.175 1.260 -4.188 1.00 0.00 C ATOM 144 CD1 LEU A 163 -6.309 0.769 -2.755 1.00 0.00 C ATOM 145 CD2 LEU A 163 -6.985 0.381 -5.131 1.00 0.00 C ATOM 0 H LEU A 163 -6.939 5.009 -5.151 1.00 0.00 H new ATOM 0 HA LEU A 163 -5.106 3.853 -3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -7.287 2.944 -3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -7.194 2.836 -5.219 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.125 1.197 -4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -5.991 -0.272 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -5.684 1.378 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -7.349 0.849 -2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -6.657 -0.654 -5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -8.042 0.452 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -6.836 0.715 -6.158 1.00 0.00 H new ATOM 157 N PHE A 164 -4.556 3.602 -6.520 1.00 0.00 N ATOM 158 CA PHE A 164 -3.562 3.250 -7.524 1.00 0.00 C ATOM 159 C PHE A 164 -3.122 1.801 -7.348 1.00 0.00 C ATOM 160 O PHE A 164 -1.987 1.444 -7.664 1.00 0.00 O ATOM 161 CB PHE A 164 -2.355 4.185 -7.425 1.00 0.00 C ATOM 162 CG PHE A 164 -1.801 4.591 -8.762 1.00 0.00 C ATOM 163 CD1 PHE A 164 -2.599 5.249 -9.685 1.00 0.00 C ATOM 164 CD2 PHE A 164 -0.484 4.315 -9.096 1.00 0.00 C ATOM 165 CE1 PHE A 164 -2.094 5.624 -10.916 1.00 0.00 C ATOM 166 CE2 PHE A 164 0.026 4.688 -10.324 1.00 0.00 C ATOM 167 CZ PHE A 164 -0.779 5.343 -11.236 1.00 0.00 C ATOM 0 H PHE A 164 -5.388 4.060 -6.891 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.010 3.361 -8.511 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -2.643 5.080 -6.873 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -1.571 3.693 -6.849 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -3.627 5.471 -9.440 1.00 0.00 H new ATOM 0 HD2 PHE A 164 0.150 3.803 -8.388 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -2.726 6.136 -11.627 1.00 0.00 H new ATOM 0 HE2 PHE A 164 1.054 4.468 -10.571 1.00 0.00 H new ATOM 0 HZ PHE A 164 -0.382 5.635 -12.197 1.00 0.00 H new ATOM 177 N LEU A 165 -4.037 0.979 -6.826 1.00 0.00 N ATOM 178 CA LEU A 165 -3.778 -0.442 -6.578 1.00 0.00 C ATOM 179 C LEU A 165 -3.210 -0.663 -5.183 1.00 0.00 C ATOM 180 O LEU A 165 -3.419 -1.717 -4.582 1.00 0.00 O ATOM 181 CB LEU A 165 -2.811 -1.030 -7.610 1.00 0.00 C ATOM 182 CG LEU A 165 -3.129 -2.459 -8.056 1.00 0.00 C ATOM 183 CD1 LEU A 165 -2.911 -3.435 -6.911 1.00 0.00 C ATOM 184 CD2 LEU A 165 -4.557 -2.551 -8.572 1.00 0.00 C ATOM 0 H LEU A 165 -4.976 1.279 -6.564 1.00 0.00 H new ATOM 0 HA LEU A 165 -4.737 -0.953 -6.663 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.805 -0.385 -8.488 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.804 -1.011 -7.193 1.00 0.00 H new ATOM 0 HG LEU A 165 -2.453 -2.725 -8.868 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -3.142 -4.446 -7.246 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -1.871 -3.389 -6.586 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -3.563 -3.171 -6.079 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -4.766 -3.574 -8.885 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -5.249 -2.265 -7.780 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -4.681 -1.880 -9.422 1.00 0.00 H new ATOM 196 N LEU A 166 -2.471 0.319 -4.677 1.00 0.00 N ATOM 197 CA LEU A 166 -1.862 0.195 -3.363 1.00 0.00 C ATOM 198 C LEU A 166 -1.375 1.546 -2.836 1.00 0.00 C ATOM 199 O LEU A 166 -0.201 1.887 -2.975 1.00 0.00 O ATOM 200 CB LEU A 166 -0.699 -0.796 -3.447 1.00 0.00 C ATOM 201 CG LEU A 166 -0.806 -1.998 -2.504 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.863 -3.296 -3.295 1.00 0.00 C ATOM 203 CD2 LEU A 166 0.359 -2.017 -1.526 1.00 0.00 C ATOM 0 H LEU A 166 -2.282 1.201 -5.154 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.613 -0.171 -2.663 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.626 -1.162 -4.471 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.228 -0.265 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.730 -1.904 -1.933 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.939 -4.138 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.733 -3.284 -3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.042 -3.397 -3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 166 0.265 -2.878 -0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 166 1.296 -2.084 -2.078 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.352 -1.102 -0.933 1.00 0.00 H new ATOM 215 N PRO A 167 -2.273 2.337 -2.223 1.00 0.00 N ATOM 216 CA PRO A 167 -1.914 3.648 -1.683 1.00 0.00 C ATOM 217 C PRO A 167 -0.812 3.584 -0.625 1.00 0.00 C ATOM 218 O PRO A 167 0.030 4.479 -0.556 1.00 0.00 O ATOM 219 CB PRO A 167 -3.215 4.195 -1.081 1.00 0.00 C ATOM 220 CG PRO A 167 -4.195 3.066 -1.070 1.00 0.00 C ATOM 221 CD PRO A 167 -3.694 2.012 -2.021 1.00 0.00 C ATOM 0 HA PRO A 167 -1.505 4.286 -2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -3.046 4.570 -0.072 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -3.593 5.029 -1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -4.295 2.657 -0.065 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -5.183 3.415 -1.372 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.816 1.012 -1.604 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -4.243 2.034 -2.962 1.00 0.00 H new ATOM 229 N PRO A 168 -0.794 2.541 0.226 1.00 0.00 N ATOM 230 CA PRO A 168 0.210 2.402 1.272 1.00 0.00 C ATOM 231 C PRO A 168 1.407 1.565 0.836 1.00 0.00 C ATOM 232 O PRO A 168 1.463 0.363 1.095 1.00 0.00 O ATOM 233 CB PRO A 168 -0.584 1.682 2.346 1.00 0.00 C ATOM 234 CG PRO A 168 -1.442 0.735 1.578 1.00 0.00 C ATOM 235 CD PRO A 168 -1.749 1.414 0.264 1.00 0.00 C ATOM 0 HA PRO A 168 0.648 3.353 1.576 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.070 1.156 3.042 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.183 2.377 2.935 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.927 -0.212 1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.359 0.510 2.123 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.606 0.739 -0.580 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.781 1.761 0.223 1.00 0.00 H new ATOM 243 N ILE A 169 2.364 2.206 0.174 1.00 0.00 N ATOM 244 CA ILE A 169 3.556 1.516 -0.293 1.00 0.00 C ATOM 245 C ILE A 169 4.515 1.226 0.856 1.00 0.00 C ATOM 246 O ILE A 169 5.057 0.129 0.959 1.00 0.00 O ATOM 247 CB ILE A 169 4.289 2.334 -1.371 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.711 3.688 -0.808 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.402 2.511 -2.595 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.351 4.603 -1.829 1.00 0.00 C ATOM 0 H ILE A 169 2.336 3.201 -0.050 1.00 0.00 H new ATOM 0 HA ILE A 169 3.225 0.572 -0.726 1.00 0.00 H new ATOM 0 HB ILE A 169 5.185 1.793 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.836 4.184 -0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.412 3.528 0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 169 3.934 3.091 -3.349 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.146 1.533 -3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.490 3.035 -2.310 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.623 5.545 -1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.245 4.129 -2.233 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.646 4.795 -2.638 1.00 0.00 H new ATOM 262 N ILE A 170 4.718 2.221 1.715 1.00 0.00 N ATOM 263 CA ILE A 170 5.610 2.089 2.863 1.00 0.00 C ATOM 264 C ILE A 170 4.944 1.325 4.003 1.00 0.00 C ATOM 265 O ILE A 170 5.560 0.462 4.627 1.00 0.00 O ATOM 266 CB ILE A 170 6.069 3.467 3.384 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.624 4.314 2.236 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.115 3.298 4.477 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.680 5.405 1.778 1.00 0.00 C ATOM 0 H ILE A 170 4.272 3.135 1.636 1.00 0.00 H new ATOM 0 HA ILE A 170 6.479 1.530 2.517 1.00 0.00 H new ATOM 0 HB ILE A 170 5.207 3.983 3.807 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.564 4.767 2.551 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.851 3.663 1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.429 4.279 4.835 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.689 2.730 5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.977 2.765 4.076 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.139 5.965 0.963 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.748 4.958 1.432 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.472 6.079 2.609 1.00 0.00 H new ATOM 281 N LEU A 171 3.681 1.646 4.271 1.00 0.00 N ATOM 282 CA LEU A 171 2.941 0.980 5.337 1.00 0.00 C ATOM 283 C LEU A 171 2.767 -0.493 5.000 1.00 0.00 C ATOM 284 O LEU A 171 3.215 -1.372 5.738 1.00 0.00 O ATOM 285 CB LEU A 171 1.573 1.639 5.531 1.00 0.00 C ATOM 286 CG LEU A 171 1.593 3.000 6.234 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.890 2.834 7.717 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.612 3.925 5.584 1.00 0.00 C ATOM 0 H LEU A 171 3.152 2.358 3.768 1.00 0.00 H new ATOM 0 HA LEU A 171 3.504 1.071 6.266 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.105 1.761 4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.941 0.962 6.105 1.00 0.00 H new ATOM 0 HG LEU A 171 0.606 3.452 6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.900 3.812 8.198 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.121 2.212 8.175 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.863 2.358 7.842 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.611 4.886 6.098 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.604 3.479 5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.352 4.074 4.536 1.00 0.00 H new ATOM 300 N ASP A 172 2.128 -0.752 3.866 1.00 0.00 N ATOM 301 CA ASP A 172 1.903 -2.111 3.398 1.00 0.00 C ATOM 302 C ASP A 172 3.192 -2.730 2.850 1.00 0.00 C ATOM 303 O ASP A 172 3.175 -3.849 2.337 1.00 0.00 O ATOM 304 CB ASP A 172 0.818 -2.128 2.322 1.00 0.00 C ATOM 305 CG ASP A 172 0.191 -3.499 2.156 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.723 -4.303 1.362 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.832 -3.768 2.820 1.00 0.00 O ATOM 0 H ASP A 172 1.754 -0.031 3.250 1.00 0.00 H new ATOM 0 HA ASP A 172 1.574 -2.707 4.249 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.043 -1.406 2.579 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.247 -1.810 1.372 1.00 0.00 H new ATOM 312 N ALA A 173 4.310 -2.009 2.965 1.00 0.00 N ATOM 313 CA ALA A 173 5.587 -2.516 2.483 1.00 0.00 C ATOM 314 C ALA A 173 6.070 -3.626 3.403 1.00 0.00 C ATOM 315 O ALA A 173 6.373 -4.735 2.961 1.00 0.00 O ATOM 316 CB ALA A 173 6.620 -1.400 2.419 1.00 0.00 C ATOM 0 H ALA A 173 4.352 -1.080 3.385 1.00 0.00 H new ATOM 0 HA ALA A 173 5.453 -2.912 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.567 -1.801 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.272 -0.621 1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.762 -0.978 3.414 1.00 0.00 H new ATOM 322 N GLY A 174 6.114 -3.315 4.691 1.00 0.00 N ATOM 323 CA GLY A 174 6.529 -4.283 5.685 1.00 0.00 C ATOM 324 C GLY A 174 5.450 -4.519 6.727 1.00 0.00 C ATOM 325 O GLY A 174 5.591 -5.387 7.587 1.00 0.00 O ATOM 0 H GLY A 174 5.867 -2.400 5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.773 -5.225 5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.438 -3.934 6.175 1.00 0.00 H new ATOM 329 N TYR A 175 4.367 -3.737 6.648 1.00 0.00 N ATOM 330 CA TYR A 175 3.247 -3.848 7.581 1.00 0.00 C ATOM 331 C TYR A 175 3.637 -3.384 8.986 1.00 0.00 C ATOM 332 O TYR A 175 2.969 -2.531 9.572 1.00 0.00 O ATOM 333 CB TYR A 175 2.722 -5.288 7.625 1.00 0.00 C ATOM 334 CG TYR A 175 1.654 -5.520 8.672 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.337 -5.138 8.448 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.965 -6.123 9.884 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.639 -5.349 9.403 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.994 -6.337 10.844 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.306 -5.949 10.598 1.00 0.00 C ATOM 340 OH TYR A 175 -1.275 -6.162 11.550 1.00 0.00 O ATOM 0 H TYR A 175 4.245 -3.014 5.939 1.00 0.00 H new ATOM 0 HA TYR A 175 2.454 -3.193 7.220 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.319 -5.548 6.646 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.556 -5.963 7.816 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.072 -4.669 7.512 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.982 -6.430 10.079 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.658 -5.045 9.214 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.252 -6.806 11.782 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.875 -6.595 12.333 1.00 0.00 H new ATOM 350 N PHE A 176 4.712 -3.951 9.526 1.00 0.00 N ATOM 351 CA PHE A 176 5.178 -3.593 10.861 1.00 0.00 C ATOM 352 C PHE A 176 6.231 -2.482 10.800 1.00 0.00 C ATOM 353 O PHE A 176 6.642 -1.951 11.832 1.00 0.00 O ATOM 354 CB PHE A 176 5.746 -4.834 11.564 1.00 0.00 C ATOM 355 CG PHE A 176 6.627 -4.528 12.744 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.085 -4.066 13.931 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.998 -4.708 12.661 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.894 -3.787 15.016 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.813 -4.430 13.742 1.00 0.00 C ATOM 360 CZ PHE A 176 8.260 -3.970 14.922 1.00 0.00 C ATOM 0 H PHE A 176 5.277 -4.661 9.059 1.00 0.00 H new ATOM 0 HA PHE A 176 4.330 -3.215 11.432 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.918 -5.460 11.896 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.316 -5.417 10.841 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.018 -3.922 14.010 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.435 -5.069 11.742 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.459 -3.426 15.936 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.881 -4.572 13.665 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.894 -3.754 15.769 1.00 0.00 H new ATOM 370 N LEU A 177 6.659 -2.130 9.589 1.00 0.00 N ATOM 371 CA LEU A 177 7.654 -1.077 9.407 1.00 0.00 C ATOM 372 C LEU A 177 7.208 0.229 10.070 1.00 0.00 C ATOM 373 O LEU A 177 8.011 0.909 10.708 1.00 0.00 O ATOM 374 CB LEU A 177 7.915 -0.844 7.917 1.00 0.00 C ATOM 375 CG LEU A 177 8.783 -1.905 7.236 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.650 -1.812 5.724 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.237 -1.753 7.656 1.00 0.00 C ATOM 0 H LEU A 177 6.333 -2.558 8.722 1.00 0.00 H new ATOM 0 HA LEU A 177 8.577 -1.404 9.886 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.957 -0.794 7.400 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.394 0.128 7.796 1.00 0.00 H new ATOM 0 HG LEU A 177 8.436 -2.889 7.551 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.274 -2.574 5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.610 -1.970 5.440 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.971 -0.825 5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.840 -2.515 7.163 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.597 -0.765 7.370 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.318 -1.870 8.737 1.00 0.00 H new ATOM 389 N PRO A 178 5.919 0.601 9.925 1.00 0.00 N ATOM 390 CA PRO A 178 5.375 1.835 10.516 1.00 0.00 C ATOM 391 C PRO A 178 5.576 1.900 12.028 1.00 0.00 C ATOM 392 O PRO A 178 4.656 1.627 12.799 1.00 0.00 O ATOM 393 CB PRO A 178 3.881 1.765 10.180 1.00 0.00 C ATOM 394 CG PRO A 178 3.798 0.867 8.998 1.00 0.00 C ATOM 395 CD PRO A 178 4.891 -0.144 9.177 1.00 0.00 C ATOM 0 HA PRO A 178 5.874 2.722 10.126 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.306 1.370 11.017 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.480 2.753 9.955 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.823 0.383 8.942 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.930 1.426 8.072 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.545 -1.018 9.729 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.270 -0.502 8.219 1.00 0.00 H new ATOM 403 N LEU A 179 6.782 2.273 12.443 1.00 0.00 N ATOM 404 CA LEU A 179 7.101 2.386 13.861 1.00 0.00 C ATOM 405 C LEU A 179 6.637 3.732 14.401 1.00 0.00 C ATOM 406 O LEU A 179 5.698 3.806 15.193 1.00 0.00 O ATOM 407 CB LEU A 179 8.605 2.218 14.081 1.00 0.00 C ATOM 408 CG LEU A 179 9.195 0.918 13.526 1.00 0.00 C ATOM 409 CD1 LEU A 179 10.300 1.214 12.522 1.00 0.00 C ATOM 410 CD2 LEU A 179 9.718 0.043 14.655 1.00 0.00 C ATOM 0 H LEU A 179 7.554 2.502 11.817 1.00 0.00 H new ATOM 0 HA LEU A 179 6.579 1.595 14.399 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.121 3.060 13.621 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.809 2.265 15.151 1.00 0.00 H new ATOM 0 HG LEU A 179 8.402 0.376 13.011 1.00 0.00 H new ATOM 0 HD11 LEU A 179 10.705 0.277 12.140 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.894 1.797 11.696 1.00 0.00 H new ATOM 0 HD13 LEU A 179 11.093 1.780 13.010 1.00 0.00 H new ATOM 0 HD21 LEU A 179 10.133 -0.876 14.241 1.00 0.00 H new ATOM 0 HD22 LEU A 179 10.495 0.579 15.200 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.901 -0.202 15.334 1.00 0.00 H new ATOM 422 N ARG A 180 7.293 4.797 13.955 1.00 0.00 N ATOM 423 CA ARG A 180 6.938 6.145 14.377 1.00 0.00 C ATOM 424 C ARG A 180 5.866 6.718 13.456 1.00 0.00 C ATOM 425 O ARG A 180 5.951 7.868 13.021 1.00 0.00 O ATOM 426 CB ARG A 180 8.174 7.050 14.382 1.00 0.00 C ATOM 427 CG ARG A 180 8.760 7.307 12.997 1.00 0.00 C ATOM 428 CD ARG A 180 9.802 6.265 12.606 1.00 0.00 C ATOM 429 NE ARG A 180 10.552 5.760 13.755 1.00 0.00 N ATOM 430 CZ ARG A 180 11.436 6.484 14.437 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.686 7.741 14.090 1.00 0.00 N ATOM 432 NH2 ARG A 180 12.072 5.952 15.473 1.00 0.00 N ATOM 0 H ARG A 180 8.074 4.752 13.301 1.00 0.00 H new ATOM 0 HA ARG A 180 6.542 6.098 15.391 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.911 8.005 14.837 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.940 6.598 15.011 1.00 0.00 H new ATOM 0 HG2 ARG A 180 7.957 7.309 12.260 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.214 8.298 12.975 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.308 5.432 12.105 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.496 6.702 11.888 1.00 0.00 H new ATOM 0 HE ARG A 180 10.388 4.798 14.051 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.199 8.157 13.296 1.00 0.00 H new ATOM 0 HH12 ARG A 180 12.365 8.290 14.617 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.883 4.988 15.747 1.00 0.00 H new ATOM 0 HH22 ARG A 180 12.750 6.507 15.995 1.00 0.00 H new HETATM 446 N HSL A 181 4.825 5.856 13.161 1.00 0.00 N HETATM 447 CA HSL A 181 3.725 6.235 12.301 1.00 0.00 C HETATM 448 C HSL A 181 2.389 6.217 13.034 1.00 0.00 C HETATM 449 O HSL A 181 1.994 7.010 13.854 1.00 0.00 O HETATM 450 CB HSL A 181 3.494 5.284 11.136 1.00 0.00 C HETATM 451 CG HSL A 181 2.374 4.397 11.664 1.00 0.00 C HETATM 452 OD HSL A 181 1.682 5.153 12.623 1.00 0.00 O HETATM 0 HG3 HSL A 181 1.708 4.092 10.857 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.777 3.486 12.106 1.00 0.00 H new HETATM 0 HB3 HSL A 181 3.201 5.814 10.230 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.389 4.710 10.895 1.00 0.00 H new HETATM 0 HA HSL A 181 4.021 7.227 11.959 1.00 0.00 H new TER 459 HSL A 181