USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 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+ 144:sc= -0.0399 (180deg=-0.125) USER MOD Single : A 6 CYS SG : rot 40:sc= 0.109 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 29.436 28.286 16.623 1.00 0.00 N ATOM 2 CA LEU A 1 30.493 27.683 15.769 1.00 0.00 C ATOM 3 C LEU A 1 30.858 26.242 16.193 1.00 0.00 C ATOM 4 O LEU A 1 31.971 25.783 15.947 1.00 0.00 O ATOM 5 CB LEU A 1 31.716 28.622 15.676 1.00 0.00 C ATOM 6 CG LEU A 1 31.464 29.854 14.782 1.00 0.00 C ATOM 7 CD1 LEU A 1 32.644 30.819 14.869 1.00 0.00 C ATOM 8 CD2 LEU A 1 31.285 29.477 13.309 1.00 0.00 C ATOM 0 H1 LEU A 1 29.628 29.300 16.749 1.00 0.00 H new ATOM 0 H2 LEU A 1 28.509 28.163 16.167 1.00 0.00 H new ATOM 0 H3 LEU A 1 29.430 27.817 17.551 1.00 0.00 H new ATOM 0 HA LEU A 1 30.088 27.579 14.762 1.00 0.00 H new ATOM 0 HB2 LEU A 1 31.987 28.956 16.677 1.00 0.00 H new ATOM 0 HB3 LEU A 1 32.567 28.064 15.285 1.00 0.00 H new ATOM 0 HG LEU A 1 30.547 30.316 15.147 1.00 0.00 H new ATOM 0 HD11 LEU A 1 32.454 31.684 14.234 1.00 0.00 H new ATOM 0 HD12 LEU A 1 32.770 31.147 15.901 1.00 0.00 H new ATOM 0 HD13 LEU A 1 33.551 30.316 14.535 1.00 0.00 H new ATOM 0 HD21 LEU A 1 31.110 30.378 12.721 1.00 0.00 H new ATOM 0 HD22 LEU A 1 32.185 28.978 12.949 1.00 0.00 H new ATOM 0 HD23 LEU A 1 30.432 28.806 13.206 1.00 0.00 H new ATOM 22 N GLU A 2 29.927 25.494 16.798 1.00 0.00 N ATOM 23 CA GLU A 2 30.160 24.168 17.406 1.00 0.00 C ATOM 24 C GLU A 2 30.263 23.028 16.365 1.00 0.00 C ATOM 25 O GLU A 2 29.250 22.448 15.964 1.00 0.00 O ATOM 26 CB GLU A 2 29.034 23.903 18.429 1.00 0.00 C ATOM 27 CG GLU A 2 29.227 24.723 19.717 1.00 0.00 C ATOM 28 CD GLU A 2 27.930 25.184 20.397 1.00 0.00 C ATOM 29 OE1 GLU A 2 26.836 24.608 20.174 1.00 0.00 O ATOM 30 OE2 GLU A 2 28.014 26.197 21.143 1.00 0.00 O ATOM 0 H GLU A 2 28.958 25.800 16.883 1.00 0.00 H new ATOM 0 HA GLU A 2 31.129 24.181 17.905 1.00 0.00 H new ATOM 0 HB2 GLU A 2 28.071 24.150 17.982 1.00 0.00 H new ATOM 0 HB3 GLU A 2 29.008 22.841 18.674 1.00 0.00 H new ATOM 0 HG2 GLU A 2 29.799 24.125 20.427 1.00 0.00 H new ATOM 0 HG3 GLU A 2 29.828 25.602 19.483 1.00 0.00 H new ATOM 37 N ALA A 3 31.484 22.701 15.929 1.00 0.00 N ATOM 38 CA ALA A 3 31.778 21.676 14.919 1.00 0.00 C ATOM 39 C ALA A 3 31.819 20.242 15.500 1.00 0.00 C ATOM 40 O ALA A 3 32.880 19.610 15.579 1.00 0.00 O ATOM 41 CB ALA A 3 33.067 22.068 14.183 1.00 0.00 C ATOM 0 H ALA A 3 32.325 23.158 16.281 1.00 0.00 H new ATOM 0 HA ALA A 3 30.959 21.643 14.201 1.00 0.00 H new ATOM 0 HB1 ALA A 3 33.299 21.316 13.429 1.00 0.00 H new ATOM 0 HB2 ALA A 3 32.930 23.036 13.700 1.00 0.00 H new ATOM 0 HB3 ALA A 3 33.889 22.131 14.897 1.00 0.00 H new ATOM 47 N ILE A 4 30.654 19.748 15.927 1.00 0.00 N ATOM 48 CA ILE A 4 30.433 18.430 16.549 1.00 0.00 C ATOM 49 C ILE A 4 29.107 17.799 16.073 1.00 0.00 C ATOM 50 O ILE A 4 28.245 18.514 15.551 1.00 0.00 O ATOM 51 CB ILE A 4 30.476 18.544 18.099 1.00 0.00 C ATOM 52 CG1 ILE A 4 29.822 19.801 18.719 1.00 0.00 C ATOM 53 CG2 ILE A 4 31.931 18.469 18.589 1.00 0.00 C ATOM 54 CD1 ILE A 4 28.334 19.976 18.398 1.00 0.00 C ATOM 0 H ILE A 4 29.789 20.282 15.846 1.00 0.00 H new ATOM 0 HA ILE A 4 31.240 17.769 16.233 1.00 0.00 H new ATOM 0 HB ILE A 4 29.871 17.702 18.437 1.00 0.00 H new ATOM 0 HG12 ILE A 4 29.943 19.760 19.801 1.00 0.00 H new ATOM 0 HG13 ILE A 4 30.360 20.683 18.371 1.00 0.00 H new ATOM 0 HG21 ILE A 4 31.954 18.550 19.676 1.00 0.00 H new ATOM 0 HG22 ILE A 4 32.368 17.517 18.287 1.00 0.00 H new ATOM 0 HG23 ILE A 4 32.504 19.287 18.153 1.00 0.00 H new ATOM 0 HD11 ILE A 4 27.963 20.883 18.875 1.00 0.00 H new ATOM 0 HD12 ILE A 4 28.201 20.053 17.319 1.00 0.00 H new ATOM 0 HD13 ILE A 4 27.778 19.116 18.771 1.00 0.00 H new ATOM 66 N PRO A 5 28.891 16.479 16.253 1.00 0.00 N ATOM 67 CA PRO A 5 27.605 15.847 15.943 1.00 0.00 C ATOM 68 C PRO A 5 26.544 16.134 17.021 1.00 0.00 C ATOM 69 O PRO A 5 25.449 16.612 16.718 1.00 0.00 O ATOM 70 CB PRO A 5 27.915 14.347 15.833 1.00 0.00 C ATOM 71 CG PRO A 5 29.123 14.148 16.752 1.00 0.00 C ATOM 72 CD PRO A 5 29.878 15.474 16.633 1.00 0.00 C ATOM 0 HA PRO A 5 27.177 16.241 15.021 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.067 13.740 16.152 1.00 0.00 H new ATOM 0 HB3 PRO A 5 28.144 14.061 14.806 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.818 13.949 17.780 1.00 0.00 H new ATOM 0 HG3 PRO A 5 29.737 13.306 16.433 1.00 0.00 H new ATOM 0 HD2 PRO A 5 30.354 15.736 17.578 1.00 0.00 H new ATOM 0 HD3 PRO A 5 30.669 15.405 15.886 1.00 0.00 H new ATOM 80 N CYS A 6 26.877 15.888 18.292 1.00 0.00 N ATOM 81 CA CYS A 6 25.969 15.976 19.435 1.00 0.00 C ATOM 82 C CYS A 6 25.962 17.386 20.057 1.00 0.00 C ATOM 83 O CYS A 6 26.947 17.831 20.656 1.00 0.00 O ATOM 84 CB CYS A 6 26.346 14.876 20.444 1.00 0.00 C ATOM 85 SG CYS A 6 28.100 14.969 20.920 1.00 0.00 S ATOM 0 H CYS A 6 27.822 15.612 18.561 1.00 0.00 H new ATOM 0 HA CYS A 6 24.944 15.809 19.105 1.00 0.00 H new ATOM 0 HB2 CYS A 6 25.723 14.969 21.333 1.00 0.00 H new ATOM 0 HB3 CYS A 6 26.138 13.898 20.010 1.00 0.00 H new ATOM 0 HG CYS A 6 28.448 16.214 21.055 1.00 0.00 H new ATOM 91 N SER A 7 24.850 18.103 19.891 1.00 0.00 N ATOM 92 CA SER A 7 24.627 19.450 20.434 1.00 0.00 C ATOM 93 C SER A 7 24.537 19.460 21.974 1.00 0.00 C ATOM 94 O SER A 7 24.539 18.407 22.617 1.00 0.00 O ATOM 95 CB SER A 7 23.362 20.025 19.785 1.00 0.00 C ATOM 96 OG SER A 7 23.280 21.427 19.961 1.00 0.00 O ATOM 0 H SER A 7 24.053 17.754 19.359 1.00 0.00 H new ATOM 0 HA SER A 7 25.485 20.078 20.193 1.00 0.00 H new ATOM 0 HB2 SER A 7 23.359 19.790 18.721 1.00 0.00 H new ATOM 0 HB3 SER A 7 22.482 19.551 20.219 1.00 0.00 H new ATOM 0 HG SER A 7 22.464 21.763 19.535 1.00 0.00 H new ATOM 102 N ILE A 8 24.438 20.652 22.576 1.00 0.00 N ATOM 103 CA ILE A 8 24.579 20.897 24.025 1.00 0.00 C ATOM 104 C ILE A 8 25.989 20.493 24.535 1.00 0.00 C ATOM 105 O ILE A 8 26.144 19.509 25.271 1.00 0.00 O ATOM 106 CB ILE A 8 23.391 20.317 24.840 1.00 0.00 C ATOM 107 CG1 ILE A 8 22.000 20.602 24.220 1.00 0.00 C ATOM 108 CG2 ILE A 8 23.414 20.832 26.291 1.00 0.00 C ATOM 109 CD1 ILE A 8 21.663 22.083 23.990 1.00 0.00 C ATOM 0 H ILE A 8 24.251 21.507 22.052 1.00 0.00 H new ATOM 0 HA ILE A 8 24.515 21.971 24.197 1.00 0.00 H new ATOM 0 HB ILE A 8 23.534 19.237 24.819 1.00 0.00 H new ATOM 0 HG12 ILE A 8 21.935 20.081 23.265 1.00 0.00 H new ATOM 0 HG13 ILE A 8 21.238 20.172 24.870 1.00 0.00 H new ATOM 0 HG21 ILE A 8 22.572 20.411 26.840 1.00 0.00 H new ATOM 0 HG22 ILE A 8 24.346 20.531 26.769 1.00 0.00 H new ATOM 0 HG23 ILE A 8 23.341 21.920 26.292 1.00 0.00 H new ATOM 0 HD11 ILE A 8 20.668 22.166 23.553 1.00 0.00 H new ATOM 0 HD12 ILE A 8 21.687 22.614 24.942 1.00 0.00 H new ATOM 0 HD13 ILE A 8 22.395 22.522 23.312 1.00 0.00 H new ATOM 121 N PRO A 9 27.047 21.227 24.125 1.00 0.00 N ATOM 122 CA PRO A 9 28.421 21.004 24.592 1.00 0.00 C ATOM 123 C PRO A 9 28.586 21.343 26.090 1.00 0.00 C ATOM 124 O PRO A 9 27.725 22.026 26.653 1.00 0.00 O ATOM 125 CB PRO A 9 29.287 21.913 23.710 1.00 0.00 C ATOM 126 CG PRO A 9 28.357 23.079 23.420 1.00 0.00 C ATOM 127 CD PRO A 9 27.007 22.394 23.250 1.00 0.00 C ATOM 0 HA PRO A 9 28.709 19.956 24.508 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.192 22.235 24.225 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.603 21.410 22.796 1.00 0.00 H new ATOM 0 HG2 PRO A 9 28.345 23.801 24.237 1.00 0.00 H new ATOM 0 HG3 PRO A 9 28.653 23.620 22.521 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.191 23.062 23.525 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.844 22.101 22.213 1.00 0.00 H new ATOM 135 N PRO A 10 29.688 20.912 26.743 1.00 0.00 N ATOM 136 CA PRO A 10 29.953 21.099 28.178 1.00 0.00 C ATOM 137 C PRO A 10 30.301 22.558 28.549 1.00 0.00 C ATOM 138 O PRO A 10 31.434 22.892 28.898 1.00 0.00 O ATOM 139 CB PRO A 10 31.067 20.096 28.518 1.00 0.00 C ATOM 140 CG PRO A 10 31.851 20.009 27.211 1.00 0.00 C ATOM 141 CD PRO A 10 30.752 20.103 26.156 1.00 0.00 C ATOM 0 HA PRO A 10 29.061 20.908 28.774 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.690 20.446 29.341 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.663 19.127 28.813 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.573 20.820 27.117 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.408 19.075 27.134 1.00 0.00 H new ATOM 0 HD2 PRO A 10 31.129 20.561 25.242 1.00 0.00 H new ATOM 0 HD3 PRO A 10 30.384 19.112 25.888 1.00 0.00 H new ATOM 149 N GLU A 11 29.321 23.450 28.412 1.00 0.00 N ATOM 150 CA GLU A 11 29.451 24.913 28.522 1.00 0.00 C ATOM 151 C GLU A 11 28.246 25.535 29.263 1.00 0.00 C ATOM 152 O GLU A 11 27.742 26.606 28.905 1.00 0.00 O ATOM 153 CB GLU A 11 29.652 25.525 27.121 1.00 0.00 C ATOM 154 CG GLU A 11 30.910 24.997 26.416 1.00 0.00 C ATOM 155 CD GLU A 11 31.235 25.821 25.171 1.00 0.00 C ATOM 156 OE1 GLU A 11 31.832 26.916 25.302 1.00 0.00 O ATOM 157 OE2 GLU A 11 30.947 25.386 24.032 1.00 0.00 O ATOM 0 H GLU A 11 28.363 23.163 28.211 1.00 0.00 H new ATOM 0 HA GLU A 11 30.331 25.144 29.123 1.00 0.00 H new ATOM 0 HB2 GLU A 11 28.778 25.308 26.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.719 26.609 27.209 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.755 25.026 27.104 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.762 23.954 26.136 1.00 0.00 H new ATOM 164 N PHE A 12 27.753 24.834 30.289 1.00 0.00 N ATOM 165 CA PHE A 12 26.599 25.233 31.098 1.00 0.00 C ATOM 166 C PHE A 12 26.829 24.995 32.598 1.00 0.00 C ATOM 167 O PHE A 12 27.516 24.054 33.012 1.00 0.00 O ATOM 168 CB PHE A 12 25.340 24.505 30.592 1.00 0.00 C ATOM 169 CG PHE A 12 25.445 22.990 30.466 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.139 22.149 31.553 1.00 0.00 C ATOM 171 CD2 PHE A 12 25.819 22.415 29.236 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.187 20.750 31.408 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.887 21.017 29.095 1.00 0.00 C ATOM 174 CZ PHE A 12 25.553 20.184 30.174 1.00 0.00 C ATOM 0 H PHE A 12 28.159 23.947 30.588 1.00 0.00 H new ATOM 0 HA PHE A 12 26.456 26.308 30.984 1.00 0.00 H new ATOM 0 HB2 PHE A 12 24.516 24.737 31.267 1.00 0.00 H new ATOM 0 HB3 PHE A 12 25.077 24.913 29.616 1.00 0.00 H new ATOM 0 HD1 PHE A 12 24.866 22.580 32.505 1.00 0.00 H new ATOM 0 HD2 PHE A 12 26.055 23.051 28.396 1.00 0.00 H new ATOM 0 HE1 PHE A 12 24.943 20.111 32.244 1.00 0.00 H new ATOM 0 HE2 PHE A 12 26.197 20.584 28.155 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.577 19.111 30.057 1.00 0.00 H new ATOM 184 N LEU A 13 26.220 25.849 33.423 1.00 0.00 N ATOM 185 CA LEU A 13 26.257 25.787 34.888 1.00 0.00 C ATOM 186 C LEU A 13 24.846 25.539 35.438 1.00 0.00 C ATOM 187 O LEU A 13 24.549 24.435 35.903 1.00 0.00 O ATOM 188 CB LEU A 13 26.842 27.111 35.426 1.00 0.00 C ATOM 189 CG LEU A 13 28.319 27.362 35.069 1.00 0.00 C ATOM 190 CD1 LEU A 13 28.669 28.828 35.336 1.00 0.00 C ATOM 191 CD2 LEU A 13 29.259 26.482 35.899 1.00 0.00 C ATOM 0 H LEU A 13 25.666 26.633 33.077 1.00 0.00 H new ATOM 0 HA LEU A 13 26.890 24.962 35.215 1.00 0.00 H new ATOM 0 HB2 LEU A 13 26.245 27.938 35.041 1.00 0.00 H new ATOM 0 HB3 LEU A 13 26.739 27.122 36.511 1.00 0.00 H new ATOM 0 HG LEU A 13 28.449 27.117 34.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 29.714 29.004 35.083 1.00 0.00 H new ATOM 0 HD12 LEU A 13 28.035 29.471 34.726 1.00 0.00 H new ATOM 0 HD13 LEU A 13 28.508 29.054 36.390 1.00 0.00 H new ATOM 0 HD21 LEU A 13 30.292 26.688 35.619 1.00 0.00 H new ATOM 0 HD22 LEU A 13 29.120 26.699 36.958 1.00 0.00 H new ATOM 0 HD23 LEU A 13 29.034 25.432 35.712 1.00 0.00 H new ATOM 203 N PHE A 14 23.966 26.532 35.296 1.00 0.00 N ATOM 204 CA PHE A 14 22.567 26.490 35.715 1.00 0.00 C ATOM 205 C PHE A 14 21.641 25.907 34.636 1.00 0.00 C ATOM 206 O PHE A 14 22.005 25.786 33.461 1.00 0.00 O ATOM 207 CB PHE A 14 22.129 27.911 36.108 1.00 0.00 C ATOM 208 CG PHE A 14 22.252 28.950 35.006 1.00 0.00 C ATOM 209 CD1 PHE A 14 21.283 29.026 33.986 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.337 29.845 34.999 1.00 0.00 C ATOM 211 CE1 PHE A 14 21.401 29.979 32.960 1.00 0.00 C ATOM 212 CE2 PHE A 14 23.455 30.804 33.977 1.00 0.00 C ATOM 213 CZ PHE A 14 22.492 30.865 32.954 1.00 0.00 C ATOM 0 H PHE A 14 24.221 27.422 34.869 1.00 0.00 H new ATOM 0 HA PHE A 14 22.485 25.821 36.571 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.091 27.876 36.439 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.725 28.236 36.961 1.00 0.00 H new ATOM 0 HD1 PHE A 14 20.443 28.347 33.993 1.00 0.00 H new ATOM 0 HD2 PHE A 14 24.081 29.796 35.780 1.00 0.00 H new ATOM 0 HE1 PHE A 14 20.656 30.030 32.179 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.286 31.494 33.978 1.00 0.00 H new ATOM 0 HZ PHE A 14 22.591 31.593 32.163 1.00 0.00 H new ATOM 223 N GLY A 15 20.419 25.567 35.035 1.00 0.00 N ATOM 224 CA GLY A 15 19.324 25.112 34.175 1.00 0.00 C ATOM 225 C GLY A 15 18.556 23.971 34.840 1.00 0.00 C ATOM 226 O GLY A 15 19.169 22.992 35.282 1.00 0.00 O ATOM 0 H GLY A 15 20.149 25.602 36.018 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.647 25.941 33.969 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.722 24.780 33.216 1.00 0.00 H new ATOM 230 N LYS A 16 17.224 24.082 34.934 1.00 0.00 N ATOM 231 CA LYS A 16 16.361 23.050 35.543 1.00 0.00 C ATOM 232 C LYS A 16 16.457 21.693 34.801 1.00 0.00 C ATOM 233 O LYS A 16 16.802 21.674 33.613 1.00 0.00 O ATOM 234 CB LYS A 16 14.904 23.553 35.595 1.00 0.00 C ATOM 235 CG LYS A 16 14.556 24.426 36.816 1.00 0.00 C ATOM 236 CD LYS A 16 14.892 25.917 36.672 1.00 0.00 C ATOM 237 CE LYS A 16 14.409 26.663 37.921 1.00 0.00 C ATOM 238 NZ LYS A 16 14.428 28.132 37.745 1.00 0.00 N ATOM 0 H LYS A 16 16.709 24.892 34.590 1.00 0.00 H new ATOM 0 HA LYS A 16 16.714 22.873 36.559 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.701 24.125 34.690 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.238 22.690 35.583 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.490 24.329 37.020 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.084 24.034 37.685 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.967 26.050 36.547 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.414 26.326 35.782 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.396 26.342 38.163 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.040 26.393 38.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.093 28.590 38.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.399 28.445 37.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.806 28.395 36.954 1.00 0.00 H new ATOM 252 N PRO A 17 16.150 20.559 35.467 1.00 0.00 N ATOM 253 CA PRO A 17 16.237 19.217 34.885 1.00 0.00 C ATOM 254 C PRO A 17 15.186 18.977 33.782 1.00 0.00 C ATOM 255 O PRO A 17 14.091 18.471 34.037 1.00 0.00 O ATOM 256 CB PRO A 17 16.134 18.243 36.068 1.00 0.00 C ATOM 257 CG PRO A 17 15.344 19.023 37.115 1.00 0.00 C ATOM 258 CD PRO A 17 15.786 20.466 36.880 1.00 0.00 C ATOM 0 HA PRO A 17 17.179 19.070 34.357 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.623 17.323 35.785 1.00 0.00 H new ATOM 0 HB3 PRO A 17 17.119 17.959 36.439 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.269 18.904 36.980 1.00 0.00 H new ATOM 0 HG3 PRO A 17 15.577 18.690 38.126 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.983 21.163 37.121 1.00 0.00 H new ATOM 0 HD3 PRO A 17 16.632 20.722 37.517 1.00 0.00 H new ATOM 266 N PHE A 18 15.552 19.316 32.542 1.00 0.00 N ATOM 267 CA PHE A 18 14.744 19.181 31.314 1.00 0.00 C ATOM 268 C PHE A 18 15.560 18.628 30.116 1.00 0.00 C ATOM 269 O PHE A 18 15.149 18.757 28.963 1.00 0.00 O ATOM 270 CB PHE A 18 14.119 20.550 30.975 1.00 0.00 C ATOM 271 CG PHE A 18 13.062 21.055 31.943 1.00 0.00 C ATOM 272 CD1 PHE A 18 11.831 20.380 32.041 1.00 0.00 C ATOM 273 CD2 PHE A 18 13.270 22.230 32.693 1.00 0.00 C ATOM 274 CE1 PHE A 18 10.828 20.860 32.899 1.00 0.00 C ATOM 275 CE2 PHE A 18 12.263 22.705 33.556 1.00 0.00 C ATOM 276 CZ PHE A 18 11.045 22.013 33.669 1.00 0.00 C ATOM 0 H PHE A 18 16.471 19.715 32.352 1.00 0.00 H new ATOM 0 HA PHE A 18 13.958 18.449 31.502 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.918 21.289 30.922 1.00 0.00 H new ATOM 0 HB3 PHE A 18 13.675 20.489 29.982 1.00 0.00 H new ATOM 0 HD1 PHE A 18 11.657 19.490 31.455 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.203 22.767 32.606 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.884 20.339 32.967 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.427 23.603 34.132 1.00 0.00 H new ATOM 0 HZ PHE A 18 10.280 22.367 34.345 1.00 0.00 H new ATOM 286 N VAL A 19 16.735 18.041 30.378 1.00 0.00 N ATOM 287 CA VAL A 19 17.682 17.501 29.375 1.00 0.00 C ATOM 288 C VAL A 19 18.298 16.172 29.852 1.00 0.00 C ATOM 289 O VAL A 19 17.946 15.680 30.929 1.00 0.00 O ATOM 290 CB VAL A 19 18.785 18.528 29.021 1.00 0.00 C ATOM 291 CG1 VAL A 19 18.210 19.794 28.378 1.00 0.00 C ATOM 292 CG2 VAL A 19 19.646 18.933 30.226 1.00 0.00 C ATOM 0 H VAL A 19 17.072 17.921 31.333 1.00 0.00 H new ATOM 0 HA VAL A 19 17.115 17.303 28.466 1.00 0.00 H new ATOM 0 HB VAL A 19 19.422 18.012 28.303 1.00 0.00 H new ATOM 0 HG11 VAL A 19 19.021 20.485 28.147 1.00 0.00 H new ATOM 0 HG12 VAL A 19 17.686 19.530 27.460 1.00 0.00 H new ATOM 0 HG13 VAL A 19 17.514 20.269 29.069 1.00 0.00 H new ATOM 0 HG21 VAL A 19 20.399 19.654 29.909 1.00 0.00 H new ATOM 0 HG22 VAL A 19 19.013 19.382 30.991 1.00 0.00 H new ATOM 0 HG23 VAL A 19 20.138 18.050 30.635 1.00 0.00 H new ATOM 302 N PHE A 20 19.212 15.586 29.064 1.00 0.00 N ATOM 303 CA PHE A 20 19.929 14.332 29.364 1.00 0.00 C ATOM 304 C PHE A 20 20.577 14.259 30.760 1.00 0.00 C ATOM 305 O PHE A 20 21.048 15.285 31.302 1.00 0.00 O ATOM 306 CB PHE A 20 20.923 14.020 28.230 1.00 0.00 C ATOM 307 CG PHE A 20 22.164 14.892 28.164 1.00 0.00 C ATOM 308 CD1 PHE A 20 23.293 14.564 28.939 1.00 0.00 C ATOM 309 CD2 PHE A 20 22.214 15.999 27.296 1.00 0.00 C ATOM 310 CE1 PHE A 20 24.460 15.344 28.856 1.00 0.00 C ATOM 311 CE2 PHE A 20 23.382 16.780 27.218 1.00 0.00 C ATOM 312 CZ PHE A 20 24.504 16.457 28.001 1.00 0.00 C ATOM 313 OXT PHE A 20 20.538 13.152 31.344 1.00 0.00 O ATOM 0 H PHE A 20 19.484 15.986 28.166 1.00 0.00 H new ATOM 0 HA PHE A 20 19.172 13.549 29.408 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.239 12.982 28.329 1.00 0.00 H new ATOM 0 HB3 PHE A 20 20.395 14.104 27.280 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.262 13.710 29.600 1.00 0.00 H new ATOM 0 HD2 PHE A 20 21.356 16.249 26.690 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.324 15.087 29.451 1.00 0.00 H new ATOM 0 HE2 PHE A 20 23.417 17.631 26.554 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.396 17.063 27.945 1.00 0.00 H new TER 323 PHE A 20