USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 7 SER OG : rot 180:sc= 0.91 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -109:sc= 1.08 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= 1.27 (180deg=1.18) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 149:sc= 1.27 (180deg=0.218) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -11.907 -24.746 -2.592 1.00 0.00 N ATOM 22 CA LEU A 2 -10.725 -23.915 -2.515 1.00 0.00 C ATOM 23 C LEU A 2 -11.252 -22.497 -2.648 1.00 0.00 C ATOM 24 O LEU A 2 -12.287 -22.343 -3.300 1.00 0.00 O ATOM 25 CB LEU A 2 -9.712 -24.171 -3.671 1.00 0.00 C ATOM 26 CG LEU A 2 -9.035 -25.561 -3.670 1.00 0.00 C ATOM 27 CD1 LEU A 2 -9.790 -26.588 -4.531 1.00 0.00 C ATOM 28 CD2 LEU A 2 -7.585 -25.455 -4.167 1.00 0.00 C ATOM 0 HA LEU A 2 -10.186 -24.120 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.231 -24.040 -4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.935 -23.408 -3.625 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.053 -25.912 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.271 -27.546 -4.494 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.803 -26.710 -4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.832 -26.238 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.125 -26.443 -4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.576 -25.058 -5.182 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.024 -24.788 -3.512 1.00 0.00 H new ATOM 40 N PRO A 3 -10.680 -21.445 -2.058 1.00 0.00 N ATOM 41 CA PRO A 3 -11.202 -20.086 -2.191 1.00 0.00 C ATOM 42 C PRO A 3 -11.310 -19.591 -3.632 1.00 0.00 C ATOM 43 O PRO A 3 -10.303 -19.427 -4.322 1.00 0.00 O ATOM 44 CB PRO A 3 -10.254 -19.234 -1.326 1.00 0.00 C ATOM 45 CG PRO A 3 -8.960 -20.053 -1.251 1.00 0.00 C ATOM 46 CD PRO A 3 -9.464 -21.495 -1.244 1.00 0.00 C ATOM 0 HA PRO A 3 -12.238 -20.026 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.079 -18.256 -1.775 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.671 -19.060 -0.334 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.309 -19.857 -2.103 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.388 -19.821 -0.353 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.727 -22.178 -1.667 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.674 -21.840 -0.232 1.00 0.00 H new ATOM 54 N ILE A 4 -12.543 -19.279 -4.081 1.00 0.00 N ATOM 55 CA ILE A 4 -12.839 -18.858 -5.443 1.00 0.00 C ATOM 56 C ILE A 4 -12.218 -17.515 -5.776 1.00 0.00 C ATOM 57 O ILE A 4 -11.595 -17.339 -6.822 1.00 0.00 O ATOM 58 CB ILE A 4 -14.348 -18.817 -5.692 1.00 0.00 C ATOM 59 CG1 ILE A 4 -15.048 -20.141 -5.280 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.639 -18.482 -7.174 1.00 0.00 C ATOM 61 CD1 ILE A 4 -14.513 -21.404 -5.970 1.00 0.00 C ATOM 0 H ILE A 4 -13.370 -19.317 -3.485 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.393 -19.602 -6.103 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.761 -18.029 -5.062 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.949 -20.266 -4.202 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -16.113 -20.052 -5.494 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.717 -18.456 -7.336 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.212 -17.509 -7.418 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -14.194 -19.244 -7.814 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -15.066 -22.274 -5.616 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.637 -21.310 -7.049 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -13.455 -21.526 -5.736 1.00 0.00 H new ATOM 73 N LEU A 5 -12.325 -16.544 -4.846 1.00 0.00 N ATOM 74 CA LEU A 5 -11.806 -15.198 -4.990 1.00 0.00 C ATOM 75 C LEU A 5 -10.296 -15.174 -5.156 1.00 0.00 C ATOM 76 O LEU A 5 -9.770 -14.501 -6.036 1.00 0.00 O ATOM 77 CB LEU A 5 -12.190 -14.303 -3.777 1.00 0.00 C ATOM 78 CG LEU A 5 -13.701 -14.026 -3.558 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.397 -13.504 -4.825 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.486 -15.204 -2.951 1.00 0.00 C ATOM 0 H LEU A 5 -12.792 -16.695 -3.952 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.264 -14.801 -5.896 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.796 -14.769 -2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.682 -13.345 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.716 -13.234 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.452 -13.327 -4.614 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.929 -12.571 -5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.305 -14.243 -5.621 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.532 -14.922 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.415 -16.068 -3.612 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.067 -15.457 -1.977 1.00 0.00 H new ATOM 92 N ALA A 6 -9.562 -15.971 -4.351 1.00 0.00 N ATOM 93 CA ALA A 6 -8.127 -16.137 -4.478 1.00 0.00 C ATOM 94 C ALA A 6 -7.724 -16.771 -5.805 1.00 0.00 C ATOM 95 O ALA A 6 -6.797 -16.319 -6.472 1.00 0.00 O ATOM 96 CB ALA A 6 -7.605 -16.992 -3.309 1.00 0.00 C ATOM 0 H ALA A 6 -9.968 -16.517 -3.591 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.679 -15.144 -4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.526 -17.118 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.831 -16.495 -2.366 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.087 -17.969 -3.329 1.00 0.00 H new ATOM 102 N SER A 7 -8.455 -17.817 -6.252 1.00 0.00 N ATOM 103 CA SER A 7 -8.228 -18.454 -7.545 1.00 0.00 C ATOM 104 C SER A 7 -8.457 -17.528 -8.730 1.00 0.00 C ATOM 105 O SER A 7 -7.690 -17.531 -9.689 1.00 0.00 O ATOM 106 CB SER A 7 -9.121 -19.713 -7.739 1.00 0.00 C ATOM 107 OG SER A 7 -8.668 -20.534 -8.826 1.00 0.00 O ATOM 0 H SER A 7 -9.217 -18.235 -5.717 1.00 0.00 H new ATOM 0 HA SER A 7 -7.175 -18.736 -7.524 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.125 -20.299 -6.820 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.149 -19.403 -7.924 1.00 0.00 H new ATOM 0 HG SER A 7 -9.254 -21.314 -8.913 1.00 0.00 H new ATOM 113 N LEU A 8 -9.528 -16.708 -8.696 1.00 0.00 N ATOM 114 CA LEU A 8 -9.802 -15.688 -9.694 1.00 0.00 C ATOM 115 C LEU A 8 -8.763 -14.574 -9.691 1.00 0.00 C ATOM 116 O LEU A 8 -8.209 -14.218 -10.732 1.00 0.00 O ATOM 117 CB LEU A 8 -11.232 -15.128 -9.450 1.00 0.00 C ATOM 118 CG LEU A 8 -11.834 -14.175 -10.517 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.352 -12.718 -10.397 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.661 -14.690 -11.955 1.00 0.00 C ATOM 0 H LEU A 8 -10.230 -16.748 -7.957 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.745 -16.143 -10.683 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.908 -15.976 -9.340 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.225 -14.600 -8.496 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.901 -14.172 -10.294 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.817 -12.115 -11.177 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.629 -12.323 -9.420 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.268 -12.683 -10.509 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.103 -13.978 -12.652 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.600 -14.803 -12.176 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.157 -15.655 -12.058 1.00 0.00 H new ATOM 132 N ALA A 9 -8.421 -14.042 -8.498 1.00 0.00 N ATOM 133 CA ALA A 9 -7.448 -12.986 -8.313 1.00 0.00 C ATOM 134 C ALA A 9 -6.049 -13.370 -8.763 1.00 0.00 C ATOM 135 O ALA A 9 -5.362 -12.583 -9.403 1.00 0.00 O ATOM 136 CB ALA A 9 -7.420 -12.549 -6.837 1.00 0.00 C ATOM 0 H ALA A 9 -8.837 -14.357 -7.621 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.765 -12.158 -8.947 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.685 -11.754 -6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.405 -12.184 -6.547 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.150 -13.399 -6.211 1.00 0.00 H new ATOM 142 N ALA A 10 -5.612 -14.614 -8.488 1.00 0.00 N ATOM 143 CA ALA A 10 -4.344 -15.153 -8.937 1.00 0.00 C ATOM 144 C ALA A 10 -4.179 -15.194 -10.454 1.00 0.00 C ATOM 145 O ALA A 10 -3.087 -15.002 -10.975 1.00 0.00 O ATOM 146 CB ALA A 10 -4.166 -16.572 -8.363 1.00 0.00 C ATOM 0 H ALA A 10 -6.155 -15.276 -7.933 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.575 -14.473 -8.569 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.213 -16.983 -8.697 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.180 -16.528 -7.274 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.979 -17.210 -8.711 1.00 0.00 H new ATOM 152 N LYS A 11 -5.266 -15.448 -11.206 1.00 0.00 N ATOM 153 CA LYS A 11 -5.227 -15.427 -12.657 1.00 0.00 C ATOM 154 C LYS A 11 -5.380 -14.019 -13.222 1.00 0.00 C ATOM 155 O LYS A 11 -4.572 -13.546 -14.017 1.00 0.00 O ATOM 156 CB LYS A 11 -6.382 -16.304 -13.201 1.00 0.00 C ATOM 157 CG LYS A 11 -6.232 -17.789 -12.831 1.00 0.00 C ATOM 158 CD LYS A 11 -7.588 -18.510 -12.769 1.00 0.00 C ATOM 159 CE LYS A 11 -7.463 -19.928 -12.204 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.768 -20.392 -11.687 1.00 0.00 N ATOM 0 H LYS A 11 -6.182 -15.670 -10.817 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.254 -15.809 -12.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.329 -15.931 -12.811 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.424 -16.208 -14.286 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.593 -18.282 -13.564 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.733 -17.873 -11.866 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.276 -17.934 -12.151 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.020 -18.556 -13.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.110 -20.606 -12.981 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.721 -19.944 -11.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.737 -20.429 -10.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.515 -19.733 -11.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.972 -21.341 -12.061 1.00 0.00 H new ATOM 174 N PHE A 12 -6.437 -13.290 -12.812 1.00 0.00 N ATOM 175 CA PHE A 12 -6.756 -11.988 -13.368 1.00 0.00 C ATOM 176 C PHE A 12 -5.795 -10.892 -12.912 1.00 0.00 C ATOM 177 O PHE A 12 -5.273 -10.092 -13.695 1.00 0.00 O ATOM 178 CB PHE A 12 -8.218 -11.637 -12.974 1.00 0.00 C ATOM 179 CG PHE A 12 -8.718 -10.401 -13.672 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.915 -9.206 -12.958 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.987 -10.424 -15.050 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.371 -8.054 -13.611 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.444 -9.274 -15.706 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.636 -8.088 -14.986 1.00 0.00 C ATOM 0 H PHE A 12 -7.084 -13.599 -12.087 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.650 -12.042 -14.451 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.869 -12.477 -13.217 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.276 -11.491 -11.895 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.713 -9.176 -11.897 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.840 -11.336 -15.609 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.518 -7.140 -13.055 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.648 -9.302 -16.766 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.988 -7.200 -15.491 1.00 0.00 H new ATOM 194 N GLY A 13 -5.501 -10.848 -11.603 1.00 0.00 N ATOM 195 CA GLY A 13 -4.848 -9.719 -10.967 1.00 0.00 C ATOM 196 C GLY A 13 -3.672 -10.031 -10.078 1.00 0.00 C ATOM 197 O GLY A 13 -3.578 -9.337 -9.069 1.00 0.00 O ATOM 0 H GLY A 13 -5.717 -11.609 -10.959 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.513 -9.036 -11.747 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.591 -9.186 -10.374 1.00 0.00 H new ATOM 201 N PRO A 14 -2.708 -10.938 -10.317 1.00 0.00 N ATOM 202 CA PRO A 14 -1.653 -11.251 -9.344 1.00 0.00 C ATOM 203 C PRO A 14 -0.689 -10.094 -9.183 1.00 0.00 C ATOM 204 O PRO A 14 0.104 -10.067 -8.247 1.00 0.00 O ATOM 205 CB PRO A 14 -0.953 -12.477 -9.949 1.00 0.00 C ATOM 206 CG PRO A 14 -1.161 -12.323 -11.459 1.00 0.00 C ATOM 207 CD PRO A 14 -2.572 -11.744 -11.533 1.00 0.00 C ATOM 0 HA PRO A 14 -2.046 -11.439 -8.345 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.106 -12.497 -9.693 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.388 -13.406 -9.580 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.423 -11.656 -11.906 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.085 -13.277 -11.980 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.704 -11.136 -12.428 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.323 -12.534 -11.571 1.00 0.00 H new ATOM 215 N LYS A 15 -0.804 -9.095 -10.072 1.00 0.00 N ATOM 216 CA LYS A 15 -0.132 -7.822 -10.049 1.00 0.00 C ATOM 217 C LYS A 15 -0.395 -7.055 -8.751 1.00 0.00 C ATOM 218 O LYS A 15 0.510 -6.449 -8.182 1.00 0.00 O ATOM 219 CB LYS A 15 -0.599 -6.984 -11.276 1.00 0.00 C ATOM 220 CG LYS A 15 -0.541 -7.722 -12.638 1.00 0.00 C ATOM 221 CD LYS A 15 -1.929 -8.082 -13.226 1.00 0.00 C ATOM 222 CE LYS A 15 -1.864 -8.879 -14.546 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.210 -9.079 -15.146 1.00 0.00 N ATOM 0 H LYS A 15 -1.420 -9.180 -10.880 1.00 0.00 H new ATOM 0 HA LYS A 15 0.942 -7.999 -10.100 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.623 -6.655 -11.102 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.018 -6.087 -11.340 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.007 -7.098 -13.354 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.039 -8.637 -12.518 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.484 -8.663 -12.490 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.490 -7.163 -13.396 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.226 -8.352 -15.256 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.402 -9.849 -14.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.162 -9.830 -15.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.884 -9.352 -14.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.526 -8.194 -15.592 1.00 0.00 H new ATOM 237 N LEU A 16 -1.644 -7.094 -8.224 1.00 0.00 N ATOM 238 CA LEU A 16 -1.982 -6.484 -6.946 1.00 0.00 C ATOM 239 C LEU A 16 -1.301 -7.157 -5.761 1.00 0.00 C ATOM 240 O LEU A 16 -0.828 -6.485 -4.846 1.00 0.00 O ATOM 241 CB LEU A 16 -3.516 -6.324 -6.749 1.00 0.00 C ATOM 242 CG LEU A 16 -4.333 -7.591 -6.403 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.525 -7.765 -4.888 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.710 -7.550 -7.085 1.00 0.00 C ATOM 0 H LEU A 16 -2.432 -7.551 -8.683 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.572 -5.474 -6.982 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.678 -5.594 -5.956 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.929 -5.898 -7.664 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.761 -8.442 -6.773 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.104 -8.668 -4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.551 -7.849 -4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.056 -6.901 -4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.270 -8.450 -6.829 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.259 -6.672 -6.744 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.579 -7.499 -8.166 1.00 0.00 H new ATOM 256 N PHE A 17 -1.189 -8.507 -5.768 1.00 0.00 N ATOM 257 CA PHE A 17 -0.496 -9.264 -4.737 1.00 0.00 C ATOM 258 C PHE A 17 0.980 -8.919 -4.671 1.00 0.00 C ATOM 259 O PHE A 17 1.510 -8.659 -3.594 1.00 0.00 O ATOM 260 CB PHE A 17 -0.642 -10.799 -4.922 1.00 0.00 C ATOM 261 CG PHE A 17 -2.066 -11.270 -4.775 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.581 -12.215 -5.678 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.879 -10.850 -3.705 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.883 -12.710 -5.537 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.183 -11.340 -3.561 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.685 -12.270 -4.479 1.00 0.00 C ATOM 0 H PHE A 17 -1.586 -9.092 -6.503 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.976 -8.977 -3.801 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.271 -11.079 -5.908 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.017 -11.310 -4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.964 -12.565 -6.492 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.493 -10.142 -2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.267 -13.430 -6.244 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.801 -11.001 -2.743 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.691 -12.648 -4.370 1.00 0.00 H new ATOM 276 N SER A 18 1.658 -8.820 -5.832 1.00 0.00 N ATOM 277 CA SER A 18 3.051 -8.397 -5.924 1.00 0.00 C ATOM 278 C SER A 18 3.299 -7.009 -5.364 1.00 0.00 C ATOM 279 O SER A 18 4.308 -6.752 -4.710 1.00 0.00 O ATOM 280 CB SER A 18 3.573 -8.392 -7.382 1.00 0.00 C ATOM 281 OG SER A 18 3.444 -9.693 -7.952 1.00 0.00 O ATOM 0 H SER A 18 1.240 -9.036 -6.737 1.00 0.00 H new ATOM 0 HA SER A 18 3.585 -9.135 -5.326 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.012 -7.669 -7.975 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.617 -8.079 -7.402 1.00 0.00 H new ATOM 0 HG SER A 18 3.775 -9.680 -8.874 1.00 0.00 H new ATOM 287 N LEU A 19 2.367 -6.060 -5.590 1.00 0.00 N ATOM 288 CA LEU A 19 2.427 -4.754 -4.961 1.00 0.00 C ATOM 289 C LEU A 19 2.286 -4.783 -3.442 1.00 0.00 C ATOM 290 O LEU A 19 3.044 -4.114 -2.736 1.00 0.00 O ATOM 291 CB LEU A 19 1.342 -3.806 -5.532 1.00 0.00 C ATOM 292 CG LEU A 19 1.552 -3.401 -7.005 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.302 -2.691 -7.546 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.788 -2.507 -7.192 1.00 0.00 C ATOM 0 H LEU A 19 1.566 -6.189 -6.209 1.00 0.00 H new ATOM 0 HA LEU A 19 3.426 -4.385 -5.193 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.370 -4.290 -5.437 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.310 -2.903 -4.922 1.00 0.00 H new ATOM 0 HG LEU A 19 1.723 -4.318 -7.570 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.465 -2.411 -8.587 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.555 -3.362 -7.480 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.108 -1.796 -6.955 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.894 -2.248 -8.246 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.671 -1.596 -6.605 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.677 -3.042 -6.859 1.00 0.00 H new ATOM 306 N VAL A 20 1.323 -5.543 -2.877 1.00 0.00 N ATOM 307 CA VAL A 20 1.102 -5.531 -1.436 1.00 0.00 C ATOM 308 C VAL A 20 2.037 -6.440 -0.643 1.00 0.00 C ATOM 309 O VAL A 20 2.711 -5.972 0.277 1.00 0.00 O ATOM 310 CB VAL A 20 -0.361 -5.739 -1.031 1.00 0.00 C ATOM 311 CG1 VAL A 20 -1.205 -4.622 -1.674 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.922 -7.117 -1.432 1.00 0.00 C ATOM 0 H VAL A 20 0.700 -6.160 -3.398 1.00 0.00 H new ATOM 0 HA VAL A 20 1.365 -4.511 -1.154 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.411 -5.700 0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.251 -4.752 -1.398 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.854 -3.652 -1.321 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.107 -4.671 -2.759 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.962 -7.193 -1.114 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.865 -7.232 -2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.337 -7.902 -0.952 1.00 0.00 H new ATOM 322 N THR A 21 2.176 -7.739 -0.991 1.00 0.00 N ATOM 323 CA THR A 21 2.779 -8.738 -0.102 1.00 0.00 C ATOM 324 C THR A 21 4.233 -8.992 -0.451 1.00 0.00 C ATOM 325 O THR A 21 4.704 -10.093 -0.719 1.00 0.00 O ATOM 326 CB THR A 21 1.956 -10.015 0.105 1.00 0.00 C ATOM 327 OG1 THR A 21 2.548 -10.885 1.058 1.00 0.00 O ATOM 328 CG2 THR A 21 1.697 -10.821 -1.175 1.00 0.00 C ATOM 0 H THR A 21 1.874 -8.115 -1.890 1.00 0.00 H new ATOM 0 HA THR A 21 2.764 -8.286 0.890 1.00 0.00 H new ATOM 0 HB THR A 21 0.998 -9.643 0.468 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.991 -11.685 1.161 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.109 -11.706 -0.935 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.150 -10.205 -1.889 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.648 -11.125 -1.612 1.00 0.00 H new ATOM 336 N LYS A 22 5.026 -7.915 -0.364 1.00 0.00 N ATOM 337 CA LYS A 22 6.455 -7.873 -0.626 1.00 0.00 C ATOM 338 C LYS A 22 7.265 -8.801 0.279 1.00 0.00 C ATOM 339 O LYS A 22 8.319 -9.313 -0.082 1.00 0.00 O ATOM 340 CB LYS A 22 6.968 -6.432 -0.385 1.00 0.00 C ATOM 341 CG LYS A 22 6.179 -5.337 -1.124 1.00 0.00 C ATOM 342 CD LYS A 22 6.616 -3.942 -0.647 1.00 0.00 C ATOM 343 CE LYS A 22 5.757 -2.785 -1.161 1.00 0.00 C ATOM 344 NZ LYS A 22 4.355 -2.928 -0.713 1.00 0.00 N ATOM 0 H LYS A 22 4.658 -7.003 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 22 6.590 -8.200 -1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.937 -6.224 0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.013 -6.377 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.340 -5.427 -2.198 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.111 -5.469 -0.949 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.605 -3.927 0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.647 -3.775 -0.957 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.163 -1.839 -0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.794 -2.756 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.932 -1.986 -0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.815 -3.460 -1.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.330 -3.439 0.193 1.00 0.00 H new