USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 hydrogens (0 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 Single : A 1 LEU N :NH3+ -154:sc= 1.23 (180deg=0.377) USER MOD Single : A 6 CYS SG : rot 180:sc= 0.0294 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0459 USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0154) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 27.857 21.180 4.412 1.00 0.00 N ATOM 2 CA LEU A 1 27.239 22.152 5.341 1.00 0.00 C ATOM 3 C LEU A 1 27.067 21.495 6.714 1.00 0.00 C ATOM 4 O LEU A 1 26.042 20.879 6.993 1.00 0.00 O ATOM 5 CB LEU A 1 25.915 22.728 4.790 1.00 0.00 C ATOM 6 CG LEU A 1 26.046 23.529 3.480 1.00 0.00 C ATOM 7 CD1 LEU A 1 24.667 24.003 3.035 1.00 0.00 C ATOM 8 CD2 LEU A 1 26.960 24.745 3.640 1.00 0.00 C ATOM 0 H1 LEU A 1 28.369 21.691 3.665 1.00 0.00 H new ATOM 0 H2 LEU A 1 28.521 20.574 4.935 1.00 0.00 H new ATOM 0 H3 LEU A 1 27.116 20.591 3.982 1.00 0.00 H new ATOM 0 HA LEU A 1 27.903 23.010 5.447 1.00 0.00 H new ATOM 0 HB2 LEU A 1 25.219 21.905 4.627 1.00 0.00 H new ATOM 0 HB3 LEU A 1 25.473 23.373 5.550 1.00 0.00 H new ATOM 0 HG LEU A 1 26.488 22.869 2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 1 24.759 24.570 2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 1 24.021 23.140 2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 1 24.234 24.638 3.808 1.00 0.00 H new ATOM 0 HD21 LEU A 1 27.023 25.280 2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 1 26.554 25.408 4.404 1.00 0.00 H new ATOM 0 HD23 LEU A 1 27.955 24.415 3.938 1.00 0.00 H new ATOM 22 N GLU A 2 28.091 21.608 7.563 1.00 0.00 N ATOM 23 CA GLU A 2 28.169 20.915 8.857 1.00 0.00 C ATOM 24 C GLU A 2 28.640 21.854 9.976 1.00 0.00 C ATOM 25 O GLU A 2 29.620 22.593 9.821 1.00 0.00 O ATOM 26 CB GLU A 2 29.024 19.630 8.776 1.00 0.00 C ATOM 27 CG GLU A 2 30.396 19.721 8.080 1.00 0.00 C ATOM 28 CD GLU A 2 30.336 19.748 6.546 1.00 0.00 C ATOM 29 OE1 GLU A 2 29.328 19.332 5.926 1.00 0.00 O ATOM 30 OE2 GLU A 2 31.303 20.235 5.909 1.00 0.00 O ATOM 0 H GLU A 2 28.904 22.193 7.370 1.00 0.00 H new ATOM 0 HA GLU A 2 27.157 20.599 9.112 1.00 0.00 H new ATOM 0 HB2 GLU A 2 29.187 19.272 9.793 1.00 0.00 H new ATOM 0 HB3 GLU A 2 28.437 18.869 8.261 1.00 0.00 H new ATOM 0 HG2 GLU A 2 30.905 20.621 8.426 1.00 0.00 H new ATOM 0 HG3 GLU A 2 31.003 18.871 8.392 1.00 0.00 H new ATOM 37 N ALA A 3 27.908 21.822 11.091 1.00 0.00 N ATOM 38 CA ALA A 3 28.131 22.610 12.303 1.00 0.00 C ATOM 39 C ALA A 3 27.244 22.101 13.451 1.00 0.00 C ATOM 40 O ALA A 3 26.099 21.697 13.232 1.00 0.00 O ATOM 41 CB ALA A 3 27.770 24.076 12.043 1.00 0.00 C ATOM 0 H ALA A 3 27.097 21.210 11.176 1.00 0.00 H new ATOM 0 HA ALA A 3 29.182 22.515 12.577 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.938 24.658 12.949 1.00 0.00 H new ATOM 0 HB2 ALA A 3 28.394 24.467 11.239 1.00 0.00 H new ATOM 0 HB3 ALA A 3 26.721 24.147 11.755 1.00 0.00 H new ATOM 47 N ILE A 4 27.727 22.212 14.689 1.00 0.00 N ATOM 48 CA ILE A 4 26.973 21.848 15.904 1.00 0.00 C ATOM 49 C ILE A 4 27.312 22.777 17.084 1.00 0.00 C ATOM 50 O ILE A 4 28.468 23.203 17.206 1.00 0.00 O ATOM 51 CB ILE A 4 27.221 20.374 16.323 1.00 0.00 C ATOM 52 CG1 ILE A 4 28.690 19.926 16.154 1.00 0.00 C ATOM 53 CG2 ILE A 4 26.260 19.454 15.555 1.00 0.00 C ATOM 54 CD1 ILE A 4 29.024 18.664 16.947 1.00 0.00 C ATOM 0 H ILE A 4 28.665 22.561 14.886 1.00 0.00 H new ATOM 0 HA ILE A 4 25.919 21.966 15.652 1.00 0.00 H new ATOM 0 HB ILE A 4 27.020 20.300 17.392 1.00 0.00 H new ATOM 0 HG12 ILE A 4 28.891 19.748 15.097 1.00 0.00 H new ATOM 0 HG13 ILE A 4 29.349 20.734 16.472 1.00 0.00 H new ATOM 0 HG21 ILE A 4 26.434 18.419 15.849 1.00 0.00 H new ATOM 0 HG22 ILE A 4 25.231 19.729 15.786 1.00 0.00 H new ATOM 0 HG23 ILE A 4 26.432 19.561 14.484 1.00 0.00 H new ATOM 0 HD11 ILE A 4 30.069 18.400 16.787 1.00 0.00 H new ATOM 0 HD12 ILE A 4 28.853 18.845 18.008 1.00 0.00 H new ATOM 0 HD13 ILE A 4 28.388 17.845 16.612 1.00 0.00 H new ATOM 66 N PRO A 5 26.347 23.033 17.992 1.00 0.00 N ATOM 67 CA PRO A 5 26.577 23.822 19.200 1.00 0.00 C ATOM 68 C PRO A 5 27.552 23.126 20.160 1.00 0.00 C ATOM 69 O PRO A 5 27.893 21.946 19.998 1.00 0.00 O ATOM 70 CB PRO A 5 25.192 24.032 19.822 1.00 0.00 C ATOM 71 CG PRO A 5 24.416 22.804 19.367 1.00 0.00 C ATOM 72 CD PRO A 5 24.969 22.550 17.968 1.00 0.00 C ATOM 0 HA PRO A 5 27.052 24.776 18.972 1.00 0.00 H new ATOM 0 HB2 PRO A 5 25.244 24.095 20.909 1.00 0.00 H new ATOM 0 HB3 PRO A 5 24.729 24.954 19.471 1.00 0.00 H new ATOM 0 HG2 PRO A 5 24.583 21.953 20.028 1.00 0.00 H new ATOM 0 HG3 PRO A 5 23.342 22.989 19.349 1.00 0.00 H new ATOM 0 HD2 PRO A 5 24.930 21.490 17.719 1.00 0.00 H new ATOM 0 HD3 PRO A 5 24.383 23.076 17.214 1.00 0.00 H new ATOM 80 N CYS A 6 28.008 23.857 21.175 1.00 0.00 N ATOM 81 CA CYS A 6 28.943 23.355 22.186 1.00 0.00 C ATOM 82 C CYS A 6 28.415 22.093 22.900 1.00 0.00 C ATOM 83 O CYS A 6 27.208 21.830 22.940 1.00 0.00 O ATOM 84 CB CYS A 6 29.272 24.464 23.202 1.00 0.00 C ATOM 85 SG CYS A 6 29.849 25.981 22.380 1.00 0.00 S ATOM 0 H CYS A 6 27.736 24.829 21.323 1.00 0.00 H new ATOM 0 HA CYS A 6 29.857 23.063 21.670 1.00 0.00 H new ATOM 0 HB2 CYS A 6 28.386 24.687 23.797 1.00 0.00 H new ATOM 0 HB3 CYS A 6 30.038 24.110 23.892 1.00 0.00 H new ATOM 0 HG CYS A 6 30.111 26.887 23.275 1.00 0.00 H new ATOM 91 N SER A 7 29.323 21.318 23.493 1.00 0.00 N ATOM 92 CA SER A 7 28.963 20.141 24.301 1.00 0.00 C ATOM 93 C SER A 7 28.188 20.508 25.586 1.00 0.00 C ATOM 94 O SER A 7 27.862 21.672 25.825 1.00 0.00 O ATOM 95 CB SER A 7 30.225 19.328 24.604 1.00 0.00 C ATOM 96 OG SER A 7 29.872 17.983 24.876 1.00 0.00 O ATOM 0 H SER A 7 30.328 21.483 23.430 1.00 0.00 H new ATOM 0 HA SER A 7 28.276 19.528 23.718 1.00 0.00 H new ATOM 0 HB2 SER A 7 30.909 19.370 23.756 1.00 0.00 H new ATOM 0 HB3 SER A 7 30.749 19.757 25.458 1.00 0.00 H new ATOM 0 HG SER A 7 30.681 17.465 25.068 1.00 0.00 H new ATOM 102 N ILE A 8 27.915 19.518 26.439 1.00 0.00 N ATOM 103 CA ILE A 8 27.313 19.688 27.769 1.00 0.00 C ATOM 104 C ILE A 8 28.318 19.143 28.809 1.00 0.00 C ATOM 105 O ILE A 8 28.221 17.977 29.215 1.00 0.00 O ATOM 106 CB ILE A 8 25.886 19.085 27.843 1.00 0.00 C ATOM 107 CG1 ILE A 8 24.982 19.708 26.747 1.00 0.00 C ATOM 108 CG2 ILE A 8 25.279 19.337 29.239 1.00 0.00 C ATOM 109 CD1 ILE A 8 23.543 19.180 26.714 1.00 0.00 C ATOM 0 H ILE A 8 28.113 18.542 26.218 1.00 0.00 H new ATOM 0 HA ILE A 8 27.141 20.740 27.995 1.00 0.00 H new ATOM 0 HB ILE A 8 25.949 18.010 27.673 1.00 0.00 H new ATOM 0 HG12 ILE A 8 24.953 20.788 26.892 1.00 0.00 H new ATOM 0 HG13 ILE A 8 25.441 19.529 25.774 1.00 0.00 H new ATOM 0 HG21 ILE A 8 24.277 18.910 29.282 1.00 0.00 H new ATOM 0 HG22 ILE A 8 25.906 18.869 29.998 1.00 0.00 H new ATOM 0 HG23 ILE A 8 25.225 20.410 29.424 1.00 0.00 H new ATOM 0 HD11 ILE A 8 22.992 19.676 25.915 1.00 0.00 H new ATOM 0 HD12 ILE A 8 23.554 18.105 26.534 1.00 0.00 H new ATOM 0 HD13 ILE A 8 23.059 19.383 27.669 1.00 0.00 H new ATOM 121 N PRO A 9 29.340 19.946 29.184 1.00 0.00 N ATOM 122 CA PRO A 9 30.325 19.602 30.217 1.00 0.00 C ATOM 123 C PRO A 9 29.690 19.578 31.622 1.00 0.00 C ATOM 124 O PRO A 9 28.578 20.095 31.781 1.00 0.00 O ATOM 125 CB PRO A 9 31.401 20.692 30.106 1.00 0.00 C ATOM 126 CG PRO A 9 30.632 21.912 29.619 1.00 0.00 C ATOM 127 CD PRO A 9 29.602 21.293 28.681 1.00 0.00 C ATOM 0 HA PRO A 9 30.736 18.603 30.071 1.00 0.00 H new ATOM 0 HB2 PRO A 9 31.882 20.879 31.066 1.00 0.00 H new ATOM 0 HB3 PRO A 9 32.187 20.409 29.406 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.161 22.451 30.441 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.279 22.621 29.102 1.00 0.00 H new ATOM 0 HD2 PRO A 9 28.687 21.886 28.664 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.979 21.259 27.659 1.00 0.00 H new ATOM 135 N PRO A 10 30.364 19.033 32.656 1.00 0.00 N ATOM 136 CA PRO A 10 29.860 19.025 34.034 1.00 0.00 C ATOM 137 C PRO A 10 29.736 20.432 34.646 1.00 0.00 C ATOM 138 O PRO A 10 30.197 21.425 34.077 1.00 0.00 O ATOM 139 CB PRO A 10 30.838 18.141 34.819 1.00 0.00 C ATOM 140 CG PRO A 10 32.144 18.257 34.038 1.00 0.00 C ATOM 141 CD PRO A 10 31.670 18.384 32.592 1.00 0.00 C ATOM 0 HA PRO A 10 28.842 18.637 34.068 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.954 18.488 35.846 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.492 17.108 34.868 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.725 19.125 34.350 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.778 17.382 34.179 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.371 18.974 32.001 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.597 17.406 32.117 1.00 0.00 H new ATOM 149 N GLU A 11 29.143 20.502 35.844 1.00 0.00 N ATOM 150 CA GLU A 11 28.994 21.715 36.668 1.00 0.00 C ATOM 151 C GLU A 11 28.098 22.795 36.024 1.00 0.00 C ATOM 152 O GLU A 11 28.588 23.748 35.407 1.00 0.00 O ATOM 153 CB GLU A 11 30.371 22.271 37.100 1.00 0.00 C ATOM 154 CG GLU A 11 31.358 21.243 37.671 1.00 0.00 C ATOM 155 CD GLU A 11 30.886 20.640 38.991 1.00 0.00 C ATOM 156 OE1 GLU A 11 29.965 19.786 38.999 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.445 21.005 40.050 1.00 0.00 O ATOM 0 H GLU A 11 28.735 19.680 36.288 1.00 0.00 H new ATOM 0 HA GLU A 11 28.462 21.410 37.569 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.834 22.751 36.238 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.210 23.047 37.849 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.505 20.444 36.944 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.327 21.720 37.820 1.00 0.00 H new ATOM 164 N PHE A 12 26.773 22.649 36.152 1.00 0.00 N ATOM 165 CA PHE A 12 25.762 23.576 35.617 1.00 0.00 C ATOM 166 C PHE A 12 24.434 23.544 36.402 1.00 0.00 C ATOM 167 O PHE A 12 23.927 22.475 36.754 1.00 0.00 O ATOM 168 CB PHE A 12 25.499 23.260 34.130 1.00 0.00 C ATOM 169 CG PHE A 12 25.168 21.809 33.798 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.206 20.873 33.637 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.834 21.395 33.620 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.923 19.542 33.289 1.00 0.00 C ATOM 173 CE2 PHE A 12 23.552 20.057 33.285 1.00 0.00 C ATOM 174 CZ PHE A 12 24.595 19.134 33.103 1.00 0.00 C ATOM 0 H PHE A 12 26.360 21.858 36.646 1.00 0.00 H new ATOM 0 HA PHE A 12 26.167 24.582 35.725 1.00 0.00 H new ATOM 0 HB2 PHE A 12 24.675 23.886 33.787 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.380 23.550 33.557 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.231 21.181 33.782 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.028 22.103 33.740 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.728 18.833 33.165 1.00 0.00 H new ATOM 0 HE2 PHE A 12 22.527 19.738 33.167 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.375 18.115 32.821 1.00 0.00 H new ATOM 184 N LEU A 13 23.834 24.725 36.609 1.00 0.00 N ATOM 185 CA LEU A 13 22.557 24.949 37.322 1.00 0.00 C ATOM 186 C LEU A 13 21.549 25.797 36.505 1.00 0.00 C ATOM 187 O LEU A 13 20.550 26.288 37.041 1.00 0.00 O ATOM 188 CB LEU A 13 22.875 25.587 38.696 1.00 0.00 C ATOM 189 CG LEU A 13 23.389 24.579 39.742 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.122 25.304 40.866 1.00 0.00 C ATOM 191 CD2 LEU A 13 22.220 23.804 40.354 1.00 0.00 C ATOM 0 H LEU A 13 24.242 25.596 36.269 1.00 0.00 H new ATOM 0 HA LEU A 13 22.060 23.990 37.466 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.622 26.369 38.560 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.976 26.069 39.080 1.00 0.00 H new ATOM 0 HG LEU A 13 24.069 23.892 39.237 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.478 24.577 41.596 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.970 25.850 40.454 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.442 26.003 41.352 1.00 0.00 H new ATOM 0 HD21 LEU A 13 22.599 23.096 41.091 1.00 0.00 H new ATOM 0 HD22 LEU A 13 21.536 24.500 40.838 1.00 0.00 H new ATOM 0 HD23 LEU A 13 21.692 23.263 39.569 1.00 0.00 H new ATOM 203 N PHE A 14 21.820 26.008 35.216 1.00 0.00 N ATOM 204 CA PHE A 14 21.025 26.806 34.274 1.00 0.00 C ATOM 205 C PHE A 14 21.237 26.292 32.840 1.00 0.00 C ATOM 206 O PHE A 14 22.268 25.681 32.555 1.00 0.00 O ATOM 207 CB PHE A 14 21.414 28.290 34.411 1.00 0.00 C ATOM 208 CG PHE A 14 22.907 28.576 34.434 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.614 28.773 33.233 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.595 28.632 35.664 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.001 29.009 33.260 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.978 28.875 35.690 1.00 0.00 C ATOM 213 CZ PHE A 14 25.683 29.059 34.488 1.00 0.00 C ATOM 0 H PHE A 14 22.646 25.605 34.774 1.00 0.00 H new ATOM 0 HA PHE A 14 19.964 26.708 34.504 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.969 28.842 33.583 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.973 28.680 35.328 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.091 28.743 32.289 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.056 28.488 36.589 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.542 29.152 32.336 1.00 0.00 H new ATOM 0 HE2 PHE A 14 25.500 28.921 36.634 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.748 29.239 34.508 1.00 0.00 H new ATOM 223 N GLY A 15 20.284 26.554 31.944 1.00 0.00 N ATOM 224 CA GLY A 15 20.354 26.188 30.520 1.00 0.00 C ATOM 225 C GLY A 15 19.201 25.326 29.994 1.00 0.00 C ATOM 226 O GLY A 15 19.136 25.084 28.792 1.00 0.00 O ATOM 0 H GLY A 15 19.420 27.038 32.190 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.396 27.104 29.931 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.289 25.655 30.347 1.00 0.00 H new ATOM 230 N LYS A 16 18.300 24.844 30.862 1.00 0.00 N ATOM 231 CA LYS A 16 17.215 23.888 30.532 1.00 0.00 C ATOM 232 C LYS A 16 17.698 22.725 29.626 1.00 0.00 C ATOM 233 O LYS A 16 17.230 22.581 28.492 1.00 0.00 O ATOM 234 CB LYS A 16 15.958 24.615 29.999 1.00 0.00 C ATOM 235 CG LYS A 16 15.167 25.375 31.083 1.00 0.00 C ATOM 236 CD LYS A 16 15.664 26.792 31.412 1.00 0.00 C ATOM 237 CE LYS A 16 15.424 27.825 30.304 1.00 0.00 C ATOM 238 NZ LYS A 16 13.987 28.099 30.068 1.00 0.00 N ATOM 0 H LYS A 16 18.300 25.113 31.846 1.00 0.00 H new ATOM 0 HA LYS A 16 16.912 23.407 31.462 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.259 25.319 29.223 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.300 23.884 29.529 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.126 25.441 30.766 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.184 24.784 31.999 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.171 27.134 32.322 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.732 26.748 31.625 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.927 28.755 30.567 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.877 27.469 29.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.889 28.864 29.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.525 27.240 29.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.537 28.386 30.961 1.00 0.00 H new ATOM 252 N PRO A 17 18.668 21.911 30.091 1.00 0.00 N ATOM 253 CA PRO A 17 19.225 20.785 29.335 1.00 0.00 C ATOM 254 C PRO A 17 18.174 19.696 29.052 1.00 0.00 C ATOM 255 O PRO A 17 17.073 19.696 29.604 1.00 0.00 O ATOM 256 CB PRO A 17 20.382 20.261 30.194 1.00 0.00 C ATOM 257 CG PRO A 17 19.938 20.610 31.611 1.00 0.00 C ATOM 258 CD PRO A 17 19.249 21.951 31.425 1.00 0.00 C ATOM 0 HA PRO A 17 19.566 21.096 28.348 1.00 0.00 H new ATOM 0 HB2 PRO A 17 20.525 19.188 30.068 1.00 0.00 H new ATOM 0 HB3 PRO A 17 21.326 20.741 29.937 1.00 0.00 H new ATOM 0 HG2 PRO A 17 19.261 19.860 32.019 1.00 0.00 H new ATOM 0 HG3 PRO A 17 20.784 20.681 32.294 1.00 0.00 H new ATOM 0 HD2 PRO A 17 18.481 22.105 32.183 1.00 0.00 H new ATOM 0 HD3 PRO A 17 19.959 22.773 31.519 1.00 0.00 H new ATOM 266 N PHE A 18 18.529 18.729 28.209 1.00 0.00 N ATOM 267 CA PHE A 18 17.616 17.687 27.705 1.00 0.00 C ATOM 268 C PHE A 18 18.259 16.284 27.682 1.00 0.00 C ATOM 269 O PHE A 18 17.803 15.398 26.967 1.00 0.00 O ATOM 270 CB PHE A 18 17.061 18.140 26.340 1.00 0.00 C ATOM 271 CG PHE A 18 18.114 18.553 25.324 1.00 0.00 C ATOM 272 CD1 PHE A 18 18.669 17.603 24.448 1.00 0.00 C ATOM 273 CD2 PHE A 18 18.554 19.890 25.274 1.00 0.00 C ATOM 274 CE1 PHE A 18 19.667 17.986 23.533 1.00 0.00 C ATOM 275 CE2 PHE A 18 19.564 20.270 24.373 1.00 0.00 C ATOM 276 CZ PHE A 18 20.121 19.317 23.502 1.00 0.00 C ATOM 0 H PHE A 18 19.478 18.640 27.845 1.00 0.00 H new ATOM 0 HA PHE A 18 16.780 17.574 28.396 1.00 0.00 H new ATOM 0 HB2 PHE A 18 16.469 17.328 25.918 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.383 18.979 26.500 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.329 16.578 24.478 1.00 0.00 H new ATOM 0 HD2 PHE A 18 18.114 20.626 25.930 1.00 0.00 H new ATOM 0 HE1 PHE A 18 20.085 17.257 22.854 1.00 0.00 H new ATOM 0 HE2 PHE A 18 19.912 21.292 24.350 1.00 0.00 H new ATOM 0 HZ PHE A 18 20.897 19.607 22.809 1.00 0.00 H new ATOM 286 N VAL A 19 19.317 16.071 28.476 1.00 0.00 N ATOM 287 CA VAL A 19 20.081 14.806 28.580 1.00 0.00 C ATOM 288 C VAL A 19 19.661 13.948 29.791 1.00 0.00 C ATOM 289 O VAL A 19 20.455 13.140 30.289 1.00 0.00 O ATOM 290 CB VAL A 19 21.605 15.068 28.559 1.00 0.00 C ATOM 291 CG1 VAL A 19 22.036 15.645 27.207 1.00 0.00 C ATOM 292 CG2 VAL A 19 22.070 16.017 29.672 1.00 0.00 C ATOM 0 H VAL A 19 19.684 16.799 29.090 1.00 0.00 H new ATOM 0 HA VAL A 19 19.832 14.218 27.697 1.00 0.00 H new ATOM 0 HB VAL A 19 22.076 14.099 28.728 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.112 15.822 27.213 1.00 0.00 H new ATOM 0 HG12 VAL A 19 21.789 14.939 26.415 1.00 0.00 H new ATOM 0 HG13 VAL A 19 21.514 16.586 27.030 1.00 0.00 H new ATOM 0 HG21 VAL A 19 23.148 16.159 29.602 1.00 0.00 H new ATOM 0 HG22 VAL A 19 21.569 16.979 29.563 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.823 15.588 30.643 1.00 0.00 H new ATOM 302 N PHE A 20 18.421 14.131 30.270 1.00 0.00 N ATOM 303 CA PHE A 20 17.849 13.487 31.463 1.00 0.00 C ATOM 304 C PHE A 20 16.455 12.911 31.159 1.00 0.00 C ATOM 305 O PHE A 20 15.421 13.532 31.507 1.00 0.00 O ATOM 306 CB PHE A 20 17.851 14.494 32.637 1.00 0.00 C ATOM 307 CG PHE A 20 19.168 15.201 32.908 1.00 0.00 C ATOM 308 CD1 PHE A 20 20.321 14.455 33.211 1.00 0.00 C ATOM 309 CD2 PHE A 20 19.234 16.609 32.888 1.00 0.00 C ATOM 310 CE1 PHE A 20 21.537 15.108 33.479 1.00 0.00 C ATOM 311 CE2 PHE A 20 20.450 17.260 33.169 1.00 0.00 C ATOM 312 CZ PHE A 20 21.599 16.510 33.465 1.00 0.00 C ATOM 313 OXT PHE A 20 16.393 11.832 30.528 1.00 0.00 O ATOM 0 H PHE A 20 17.759 14.761 29.816 1.00 0.00 H new ATOM 0 HA PHE A 20 18.463 12.637 31.760 1.00 0.00 H new ATOM 0 HB2 PHE A 20 17.090 15.249 32.443 1.00 0.00 H new ATOM 0 HB3 PHE A 20 17.552 13.966 33.543 1.00 0.00 H new ATOM 0 HD1 PHE A 20 20.272 13.376 33.238 1.00 0.00 H new ATOM 0 HD2 PHE A 20 18.352 17.188 32.657 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.424 14.531 33.696 1.00 0.00 H new ATOM 0 HE2 PHE A 20 20.499 18.339 33.157 1.00 0.00 H new ATOM 0 HZ PHE A 20 22.530 17.012 33.682 1.00 0.00 H new TER 323 PHE A 20