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+ -165:sc= -0.0115 (180deg=-0.291) USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -50:sc= 0.203 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0171 (180deg=-0.303) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 29.182 24.605 5.144 1.00 0.00 N ATOM 2 CA LEU A 1 28.841 24.812 6.570 1.00 0.00 C ATOM 3 C LEU A 1 29.486 23.746 7.456 1.00 0.00 C ATOM 4 O LEU A 1 29.524 22.577 7.070 1.00 0.00 O ATOM 5 CB LEU A 1 27.317 24.830 6.785 1.00 0.00 C ATOM 6 CG LEU A 1 26.597 25.951 6.012 1.00 0.00 C ATOM 7 CD1 LEU A 1 25.087 25.827 6.208 1.00 0.00 C ATOM 8 CD2 LEU A 1 27.046 27.342 6.465 1.00 0.00 C ATOM 0 H1 LEU A 1 28.953 25.464 4.604 1.00 0.00 H new ATOM 0 H2 LEU A 1 30.198 24.401 5.056 1.00 0.00 H new ATOM 0 H3 LEU A 1 28.635 23.804 4.769 1.00 0.00 H new ATOM 0 HA LEU A 1 29.239 25.785 6.857 1.00 0.00 H new ATOM 0 HB2 LEU A 1 26.904 23.868 6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 1 27.110 24.944 7.849 1.00 0.00 H new ATOM 0 HG LEU A 1 26.856 25.837 4.959 1.00 0.00 H new ATOM 0 HD11 LEU A 1 24.582 26.622 5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 1 24.750 24.859 5.836 1.00 0.00 H new ATOM 0 HD13 LEU A 1 24.850 25.911 7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 1 26.512 28.101 5.893 1.00 0.00 H new ATOM 0 HD22 LEU A 1 26.828 27.467 7.526 1.00 0.00 H new ATOM 0 HD23 LEU A 1 28.118 27.450 6.300 1.00 0.00 H new ATOM 22 N GLU A 2 29.966 24.150 8.634 1.00 0.00 N ATOM 23 CA GLU A 2 30.455 23.293 9.726 1.00 0.00 C ATOM 24 C GLU A 2 29.902 23.827 11.056 1.00 0.00 C ATOM 25 O GLU A 2 30.311 24.897 11.511 1.00 0.00 O ATOM 26 CB GLU A 2 31.997 23.317 9.809 1.00 0.00 C ATOM 27 CG GLU A 2 32.737 22.435 8.799 1.00 0.00 C ATOM 28 CD GLU A 2 32.476 20.937 9.005 1.00 0.00 C ATOM 29 OE1 GLU A 2 32.567 20.417 10.147 1.00 0.00 O ATOM 30 OE2 GLU A 2 32.182 20.258 7.994 1.00 0.00 O ATOM 0 H GLU A 2 30.029 25.141 8.869 1.00 0.00 H new ATOM 0 HA GLU A 2 30.124 22.272 9.534 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.332 24.346 9.677 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.292 23.012 10.813 1.00 0.00 H new ATOM 0 HG2 GLU A 2 32.434 22.715 7.790 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.808 22.625 8.875 1.00 0.00 H new ATOM 37 N ALA A 3 29.003 23.077 11.698 1.00 0.00 N ATOM 38 CA ALA A 3 28.357 23.453 12.956 1.00 0.00 C ATOM 39 C ALA A 3 28.516 22.340 14.005 1.00 0.00 C ATOM 40 O ALA A 3 27.952 21.249 13.862 1.00 0.00 O ATOM 41 CB ALA A 3 26.887 23.783 12.675 1.00 0.00 C ATOM 0 H ALA A 3 28.697 22.169 11.348 1.00 0.00 H new ATOM 0 HA ALA A 3 28.836 24.339 13.373 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.393 24.065 13.605 1.00 0.00 H new ATOM 0 HB2 ALA A 3 26.829 24.610 11.968 1.00 0.00 H new ATOM 0 HB3 ALA A 3 26.392 22.909 12.252 1.00 0.00 H new ATOM 47 N ILE A 4 29.312 22.597 15.044 1.00 0.00 N ATOM 48 CA ILE A 4 29.605 21.626 16.111 1.00 0.00 C ATOM 49 C ILE A 4 28.400 21.534 17.071 1.00 0.00 C ATOM 50 O ILE A 4 27.948 22.582 17.552 1.00 0.00 O ATOM 51 CB ILE A 4 30.903 22.018 16.862 1.00 0.00 C ATOM 52 CG1 ILE A 4 32.094 22.129 15.877 1.00 0.00 C ATOM 53 CG2 ILE A 4 31.220 20.989 17.965 1.00 0.00 C ATOM 54 CD1 ILE A 4 33.407 22.596 16.520 1.00 0.00 C ATOM 0 H ILE A 4 29.779 23.494 15.174 1.00 0.00 H new ATOM 0 HA ILE A 4 29.769 20.642 15.671 1.00 0.00 H new ATOM 0 HB ILE A 4 30.746 22.992 17.326 1.00 0.00 H new ATOM 0 HG12 ILE A 4 32.257 21.157 15.412 1.00 0.00 H new ATOM 0 HG13 ILE A 4 31.827 22.823 15.080 1.00 0.00 H new ATOM 0 HG21 ILE A 4 32.134 21.280 18.482 1.00 0.00 H new ATOM 0 HG22 ILE A 4 30.396 20.954 18.677 1.00 0.00 H new ATOM 0 HG23 ILE A 4 31.354 20.005 17.517 1.00 0.00 H new ATOM 0 HD11 ILE A 4 34.187 22.646 15.760 1.00 0.00 H new ATOM 0 HD12 ILE A 4 33.266 23.583 16.960 1.00 0.00 H new ATOM 0 HD13 ILE A 4 33.702 21.891 17.297 1.00 0.00 H new ATOM 66 N PRO A 5 27.876 20.327 17.374 1.00 0.00 N ATOM 67 CA PRO A 5 26.737 20.151 18.279 1.00 0.00 C ATOM 68 C PRO A 5 27.103 20.418 19.745 1.00 0.00 C ATOM 69 O PRO A 5 28.241 20.209 20.173 1.00 0.00 O ATOM 70 CB PRO A 5 26.296 18.694 18.093 1.00 0.00 C ATOM 71 CG PRO A 5 27.593 17.982 17.717 1.00 0.00 C ATOM 72 CD PRO A 5 28.319 19.029 16.875 1.00 0.00 C ATOM 0 HA PRO A 5 25.946 20.863 18.044 1.00 0.00 H new ATOM 0 HB2 PRO A 5 25.862 18.285 19.005 1.00 0.00 H new ATOM 0 HB3 PRO A 5 25.543 18.598 17.311 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.170 17.700 18.598 1.00 0.00 H new ATOM 0 HG3 PRO A 5 27.405 17.068 17.153 1.00 0.00 H new ATOM 0 HD2 PRO A 5 29.400 18.924 16.969 1.00 0.00 H new ATOM 0 HD3 PRO A 5 28.078 18.915 15.818 1.00 0.00 H new ATOM 80 N CYS A 6 26.117 20.829 20.543 1.00 0.00 N ATOM 81 CA CYS A 6 26.265 21.019 21.985 1.00 0.00 C ATOM 82 C CYS A 6 26.475 19.668 22.707 1.00 0.00 C ATOM 83 O CYS A 6 25.562 18.836 22.782 1.00 0.00 O ATOM 84 CB CYS A 6 25.038 21.783 22.499 1.00 0.00 C ATOM 85 SG CYS A 6 24.957 23.431 21.728 1.00 0.00 S ATOM 0 H CYS A 6 25.180 21.042 20.200 1.00 0.00 H new ATOM 0 HA CYS A 6 27.157 21.608 22.200 1.00 0.00 H new ATOM 0 HB2 CYS A 6 24.131 21.223 22.274 1.00 0.00 H new ATOM 0 HB3 CYS A 6 25.090 21.883 23.583 1.00 0.00 H new ATOM 0 HG CYS A 6 23.912 24.066 22.170 1.00 0.00 H new ATOM 91 N SER A 7 27.687 19.438 23.223 1.00 0.00 N ATOM 92 CA SER A 7 28.074 18.233 23.986 1.00 0.00 C ATOM 93 C SER A 7 28.905 18.582 25.237 1.00 0.00 C ATOM 94 O SER A 7 29.787 17.833 25.676 1.00 0.00 O ATOM 95 CB SER A 7 28.796 17.235 23.069 1.00 0.00 C ATOM 96 OG SER A 7 28.870 15.967 23.699 1.00 0.00 O ATOM 0 H SER A 7 28.454 20.103 23.121 1.00 0.00 H new ATOM 0 HA SER A 7 27.165 17.756 24.353 1.00 0.00 H new ATOM 0 HB2 SER A 7 28.265 17.149 22.121 1.00 0.00 H new ATOM 0 HB3 SER A 7 29.799 17.597 22.841 1.00 0.00 H new ATOM 0 HG SER A 7 29.222 16.073 24.607 1.00 0.00 H new ATOM 102 N ILE A 8 28.644 19.761 25.804 1.00 0.00 N ATOM 103 CA ILE A 8 29.256 20.242 27.047 1.00 0.00 C ATOM 104 C ILE A 8 28.560 19.550 28.236 1.00 0.00 C ATOM 105 O ILE A 8 27.322 19.503 28.260 1.00 0.00 O ATOM 106 CB ILE A 8 29.125 21.783 27.121 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.700 22.502 25.882 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.772 22.370 28.385 1.00 0.00 C ATOM 109 CD1 ILE A 8 31.155 22.162 25.532 1.00 0.00 C ATOM 0 H ILE A 8 27.984 20.426 25.402 1.00 0.00 H new ATOM 0 HA ILE A 8 30.318 19.999 27.079 1.00 0.00 H new ATOM 0 HB ILE A 8 28.051 21.963 27.155 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.073 22.263 25.023 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.626 23.578 26.042 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.651 23.453 28.386 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.291 21.950 29.268 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.834 22.123 28.398 1.00 0.00 H new ATOM 0 HD11 ILE A 8 31.457 22.722 24.647 1.00 0.00 H new ATOM 0 HD12 ILE A 8 31.802 22.429 26.368 1.00 0.00 H new ATOM 0 HD13 ILE A 8 31.241 21.094 25.333 1.00 0.00 H new ATOM 121 N PRO A 9 29.304 19.017 29.226 1.00 0.00 N ATOM 122 CA PRO A 9 28.714 18.409 30.419 1.00 0.00 C ATOM 123 C PRO A 9 28.033 19.464 31.312 1.00 0.00 C ATOM 124 O PRO A 9 28.381 20.642 31.210 1.00 0.00 O ATOM 125 CB PRO A 9 29.890 17.749 31.141 1.00 0.00 C ATOM 126 CG PRO A 9 31.092 18.604 30.747 1.00 0.00 C ATOM 127 CD PRO A 9 30.759 19.013 29.315 1.00 0.00 C ATOM 0 HA PRO A 9 27.932 17.693 30.166 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.742 17.742 32.221 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.018 16.712 30.830 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.204 19.470 31.400 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.024 18.041 30.801 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.167 19.998 29.086 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.192 18.314 28.599 1.00 0.00 H new ATOM 135 N PRO A 10 27.113 19.083 32.218 1.00 0.00 N ATOM 136 CA PRO A 10 26.409 20.002 33.116 1.00 0.00 C ATOM 137 C PRO A 10 27.362 20.623 34.151 1.00 0.00 C ATOM 138 O PRO A 10 27.602 20.057 35.218 1.00 0.00 O ATOM 139 CB PRO A 10 25.291 19.168 33.756 1.00 0.00 C ATOM 140 CG PRO A 10 25.862 17.752 33.745 1.00 0.00 C ATOM 141 CD PRO A 10 26.645 17.723 32.437 1.00 0.00 C ATOM 0 HA PRO A 10 25.994 20.858 32.584 1.00 0.00 H new ATOM 0 HB2 PRO A 10 25.067 19.504 34.768 1.00 0.00 H new ATOM 0 HB3 PRO A 10 24.364 19.233 33.186 1.00 0.00 H new ATOM 0 HG2 PRO A 10 26.504 17.566 34.606 1.00 0.00 H new ATOM 0 HG3 PRO A 10 25.076 16.997 33.764 1.00 0.00 H new ATOM 0 HD2 PRO A 10 27.482 17.028 32.499 1.00 0.00 H new ATOM 0 HD3 PRO A 10 26.015 17.390 31.612 1.00 0.00 H new ATOM 149 N GLU A 11 27.944 21.776 33.819 1.00 0.00 N ATOM 150 CA GLU A 11 28.943 22.475 34.644 1.00 0.00 C ATOM 151 C GLU A 11 28.966 23.981 34.330 1.00 0.00 C ATOM 152 O GLU A 11 28.885 24.805 35.239 1.00 0.00 O ATOM 153 CB GLU A 11 30.334 21.831 34.420 1.00 0.00 C ATOM 154 CG GLU A 11 31.372 22.287 35.459 1.00 0.00 C ATOM 155 CD GLU A 11 32.704 21.529 35.330 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.702 20.271 35.309 1.00 0.00 O ATOM 157 OE2 GLU A 11 33.779 22.179 35.311 1.00 0.00 O ATOM 0 H GLU A 11 27.732 22.265 32.949 1.00 0.00 H new ATOM 0 HA GLU A 11 28.672 22.373 35.695 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.238 20.746 34.460 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.690 22.083 33.421 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.553 23.356 35.343 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.968 22.139 36.461 1.00 0.00 H new ATOM 164 N PHE A 12 29.029 24.348 33.043 1.00 0.00 N ATOM 165 CA PHE A 12 28.931 25.734 32.558 1.00 0.00 C ATOM 166 C PHE A 12 27.489 26.269 32.579 1.00 0.00 C ATOM 167 O PHE A 12 27.274 27.474 32.737 1.00 0.00 O ATOM 168 CB PHE A 12 29.484 25.806 31.124 1.00 0.00 C ATOM 169 CG PHE A 12 30.961 25.469 30.998 1.00 0.00 C ATOM 170 CD1 PHE A 12 31.380 24.128 30.917 1.00 0.00 C ATOM 171 CD2 PHE A 12 31.918 26.500 30.958 1.00 0.00 C ATOM 172 CE1 PHE A 12 32.747 23.820 30.808 1.00 0.00 C ATOM 173 CE2 PHE A 12 33.286 26.192 30.846 1.00 0.00 C ATOM 174 CZ PHE A 12 33.701 24.852 30.775 1.00 0.00 C ATOM 0 H PHE A 12 29.153 23.672 32.289 1.00 0.00 H new ATOM 0 HA PHE A 12 29.516 26.360 33.232 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.914 25.123 30.494 1.00 0.00 H new ATOM 0 HB3 PHE A 12 29.320 26.811 30.735 1.00 0.00 H new ATOM 0 HD1 PHE A 12 30.649 23.333 30.939 1.00 0.00 H new ATOM 0 HD2 PHE A 12 31.601 27.531 31.013 1.00 0.00 H new ATOM 0 HE1 PHE A 12 33.065 22.789 30.750 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.017 26.986 30.815 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.752 24.615 30.695 1.00 0.00 H new ATOM 184 N LEU A 13 26.507 25.371 32.441 1.00 0.00 N ATOM 185 CA LEU A 13 25.079 25.669 32.358 1.00 0.00 C ATOM 186 C LEU A 13 24.267 24.955 33.450 1.00 0.00 C ATOM 187 O LEU A 13 24.726 23.979 34.055 1.00 0.00 O ATOM 188 CB LEU A 13 24.538 25.262 30.974 1.00 0.00 C ATOM 189 CG LEU A 13 25.194 25.877 29.727 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.429 25.394 28.496 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.153 27.402 29.711 1.00 0.00 C ATOM 0 H LEU A 13 26.699 24.371 32.382 1.00 0.00 H new ATOM 0 HA LEU A 13 24.966 26.743 32.509 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.617 24.178 30.891 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.476 25.507 30.947 1.00 0.00 H new ATOM 0 HG LEU A 13 26.239 25.567 29.733 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.878 25.819 27.598 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.473 24.306 28.444 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.389 25.712 28.566 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.633 27.769 28.804 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.116 27.738 29.735 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.680 27.789 30.583 1.00 0.00 H new ATOM 203 N PHE A 14 23.021 25.397 33.644 1.00 0.00 N ATOM 204 CA PHE A 14 22.125 24.969 34.727 1.00 0.00 C ATOM 205 C PHE A 14 20.720 24.557 34.229 1.00 0.00 C ATOM 206 O PHE A 14 19.727 24.748 34.935 1.00 0.00 O ATOM 207 CB PHE A 14 22.065 26.090 35.783 1.00 0.00 C ATOM 208 CG PHE A 14 23.405 26.457 36.397 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.945 25.672 37.434 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.113 27.584 35.937 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.188 26.006 38.001 1.00 0.00 C ATOM 212 CE2 PHE A 14 25.359 27.915 36.500 1.00 0.00 C ATOM 213 CZ PHE A 14 25.898 27.125 37.531 1.00 0.00 C ATOM 0 H PHE A 14 22.591 26.088 33.029 1.00 0.00 H new ATOM 0 HA PHE A 14 22.531 24.063 35.177 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.635 26.980 35.324 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.387 25.784 36.580 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.403 24.811 37.795 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.698 28.196 35.150 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.597 25.403 38.798 1.00 0.00 H new ATOM 0 HE2 PHE A 14 25.902 28.776 36.140 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.856 27.377 37.961 1.00 0.00 H new ATOM 223 N GLY A 15 20.606 24.003 33.017 1.00 0.00 N ATOM 224 CA GLY A 15 19.327 23.542 32.453 1.00 0.00 C ATOM 225 C GLY A 15 18.305 24.663 32.227 1.00 0.00 C ATOM 226 O GLY A 15 17.110 24.447 32.422 1.00 0.00 O ATOM 0 H GLY A 15 21.401 23.860 32.394 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.519 23.043 31.503 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.894 22.799 33.122 1.00 0.00 H new ATOM 230 N LYS A 16 18.776 25.862 31.867 1.00 0.00 N ATOM 231 CA LYS A 16 17.985 27.087 31.674 1.00 0.00 C ATOM 232 C LYS A 16 16.879 26.924 30.616 1.00 0.00 C ATOM 233 O LYS A 16 17.045 26.137 29.670 1.00 0.00 O ATOM 234 CB LYS A 16 18.941 28.232 31.288 1.00 0.00 C ATOM 235 CG LYS A 16 19.861 28.684 32.432 1.00 0.00 C ATOM 236 CD LYS A 16 19.200 29.541 33.525 1.00 0.00 C ATOM 237 CE LYS A 16 19.289 31.045 33.230 1.00 0.00 C ATOM 238 NZ LYS A 16 18.274 31.516 32.262 1.00 0.00 N ATOM 0 H LYS A 16 19.769 26.014 31.693 1.00 0.00 H new ATOM 0 HA LYS A 16 17.475 27.314 32.610 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.554 27.912 30.446 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.353 29.085 30.949 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.288 27.798 32.901 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.689 29.249 32.005 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.153 29.255 33.622 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.677 29.333 34.483 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.175 31.598 34.162 1.00 0.00 H new ATOM 0 HE3 LYS A 16 20.282 31.274 32.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.241 32.555 32.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.525 31.187 31.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.342 31.138 32.525 1.00 0.00 H new ATOM 252 N PRO A 17 15.782 27.699 30.719 1.00 0.00 N ATOM 253 CA PRO A 17 14.672 27.642 29.774 1.00 0.00 C ATOM 254 C PRO A 17 15.101 28.137 28.387 1.00 0.00 C ATOM 255 O PRO A 17 15.770 29.167 28.258 1.00 0.00 O ATOM 256 CB PRO A 17 13.567 28.515 30.378 1.00 0.00 C ATOM 257 CG PRO A 17 14.334 29.523 31.233 1.00 0.00 C ATOM 258 CD PRO A 17 15.519 28.706 31.738 1.00 0.00 C ATOM 0 HA PRO A 17 14.322 26.621 29.623 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.979 29.010 29.605 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.873 27.926 30.978 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.657 30.385 30.650 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.726 29.903 32.054 1.00 0.00 H new ATOM 0 HD2 PRO A 17 16.392 29.341 31.893 1.00 0.00 H new ATOM 0 HD3 PRO A 17 15.290 28.240 32.696 1.00 0.00 H new ATOM 266 N PHE A 18 14.702 27.402 27.347 1.00 0.00 N ATOM 267 CA PHE A 18 14.954 27.757 25.951 1.00 0.00 C ATOM 268 C PHE A 18 14.241 29.070 25.578 1.00 0.00 C ATOM 269 O PHE A 18 13.013 29.122 25.422 1.00 0.00 O ATOM 270 CB PHE A 18 14.552 26.586 25.041 1.00 0.00 C ATOM 271 CG PHE A 18 14.884 26.797 23.573 1.00 0.00 C ATOM 272 CD1 PHE A 18 16.210 26.661 23.119 1.00 0.00 C ATOM 273 CD2 PHE A 18 13.868 27.132 22.658 1.00 0.00 C ATOM 274 CE1 PHE A 18 16.516 26.859 21.760 1.00 0.00 C ATOM 275 CE2 PHE A 18 14.174 27.331 21.299 1.00 0.00 C ATOM 276 CZ PHE A 18 15.498 27.195 20.849 1.00 0.00 C ATOM 0 H PHE A 18 14.186 26.529 27.454 1.00 0.00 H new ATOM 0 HA PHE A 18 16.019 27.938 25.808 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.052 25.682 25.389 1.00 0.00 H new ATOM 0 HB3 PHE A 18 13.480 26.416 25.139 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.994 26.404 23.816 1.00 0.00 H new ATOM 0 HD2 PHE A 18 12.849 27.237 23.001 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.534 26.753 21.416 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.391 27.588 20.601 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.734 27.348 19.806 1.00 0.00 H new ATOM 286 N VAL A 19 15.015 30.154 25.477 1.00 0.00 N ATOM 287 CA VAL A 19 14.545 31.442 24.945 1.00 0.00 C ATOM 288 C VAL A 19 14.051 31.267 23.507 1.00 0.00 C ATOM 289 O VAL A 19 14.670 30.550 22.720 1.00 0.00 O ATOM 290 CB VAL A 19 15.628 32.539 25.028 1.00 0.00 C ATOM 291 CG1 VAL A 19 16.010 32.803 26.489 1.00 0.00 C ATOM 292 CG2 VAL A 19 16.912 32.218 24.248 1.00 0.00 C ATOM 0 H VAL A 19 15.994 30.165 25.764 1.00 0.00 H new ATOM 0 HA VAL A 19 13.715 31.774 25.568 1.00 0.00 H new ATOM 0 HB VAL A 19 15.177 33.418 24.567 1.00 0.00 H new ATOM 0 HG11 VAL A 19 16.775 33.579 26.531 1.00 0.00 H new ATOM 0 HG12 VAL A 19 15.130 33.131 27.042 1.00 0.00 H new ATOM 0 HG13 VAL A 19 16.398 31.887 26.935 1.00 0.00 H new ATOM 0 HG21 VAL A 19 17.620 33.039 24.359 1.00 0.00 H new ATOM 0 HG22 VAL A 19 17.355 31.302 24.638 1.00 0.00 H new ATOM 0 HG23 VAL A 19 16.673 32.085 23.193 1.00 0.00 H new ATOM 302 N PHE A 20 12.933 31.908 23.164 1.00 0.00 N ATOM 303 CA PHE A 20 12.361 31.884 21.813 1.00 0.00 C ATOM 304 C PHE A 20 13.071 32.894 20.908 1.00 0.00 C ATOM 305 O PHE A 20 13.706 32.433 19.917 1.00 0.00 O ATOM 306 CB PHE A 20 10.841 32.107 21.904 1.00 0.00 C ATOM 307 CG PHE A 20 10.056 31.502 20.757 1.00 0.00 C ATOM 308 CD1 PHE A 20 10.001 30.103 20.618 1.00 0.00 C ATOM 309 CD2 PHE A 20 9.351 32.318 19.850 1.00 0.00 C ATOM 310 CE1 PHE A 20 9.245 29.519 19.588 1.00 0.00 C ATOM 311 CE2 PHE A 20 8.599 31.733 18.814 1.00 0.00 C ATOM 312 CZ PHE A 20 8.541 30.334 18.686 1.00 0.00 C ATOM 313 OXT PHE A 20 13.078 34.100 21.232 1.00 0.00 O ATOM 0 H PHE A 20 12.391 32.466 23.823 1.00 0.00 H new ATOM 0 HA PHE A 20 12.520 30.909 21.352 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.478 31.684 22.841 1.00 0.00 H new ATOM 0 HB3 PHE A 20 10.643 33.178 21.940 1.00 0.00 H new ATOM 0 HD1 PHE A 20 10.544 29.474 21.308 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.388 33.393 19.950 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.205 28.444 19.490 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.065 32.360 18.116 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.956 29.887 17.896 1.00 0.00 H new TER 323 PHE A 20