USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 167 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 ILE N :NH3+ 170:sc= -0.124 (180deg=-0.322) USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0497) USER MOD Single : A 14 HIS : no HD1:sc= -0.491 X(o=-0.49,f=-0.38) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 37:sc=0.000322 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.332 0.138 1.465 1.00 42.12 N ATOM 2 CA ILE A 1 0.247 0.574 0.174 1.00 32.21 C ATOM 3 C ILE A 1 1.492 1.428 0.388 1.00 44.22 C ATOM 4 O ILE A 1 1.399 2.628 0.653 1.00 31.41 O ATOM 5 CB ILE A 1 -0.773 1.356 -0.687 1.00 31.13 C ATOM 6 CG1 ILE A 1 -1.526 2.391 0.156 1.00 1.33 C ATOM 7 CG2 ILE A 1 -1.744 0.398 -1.360 1.00 2.31 C ATOM 8 CD1 ILE A 1 -2.506 3.228 -0.638 1.00 1.52 C ATOM 0 H1 ILE A 1 -1.264 -0.294 1.300 1.00 42.12 H new ATOM 0 H2 ILE A 1 0.298 -0.559 1.911 1.00 42.12 H new ATOM 0 H3 ILE A 1 -0.438 0.960 2.093 1.00 42.12 H new ATOM 0 HA ILE A 1 0.522 -0.334 -0.363 1.00 32.21 H new ATOM 0 HB ILE A 1 -0.225 1.892 -1.461 1.00 31.13 H new ATOM 0 HG12 ILE A 1 -2.064 1.876 0.952 1.00 1.33 H new ATOM 0 HG13 ILE A 1 -0.803 3.051 0.635 1.00 1.33 H new ATOM 0 HG21 ILE A 1 -2.455 0.964 -1.962 1.00 2.31 H new ATOM 0 HG22 ILE A 1 -1.192 -0.289 -2.001 1.00 2.31 H new ATOM 0 HG23 ILE A 1 -2.282 -0.168 -0.600 1.00 2.31 H new ATOM 0 HD11 ILE A 1 -3.000 3.937 0.026 1.00 1.52 H new ATOM 0 HD12 ILE A 1 -1.972 3.772 -1.417 1.00 1.52 H new ATOM 0 HD13 ILE A 1 -3.252 2.578 -1.095 1.00 1.52 H new ATOM 22 N GLY A 2 2.654 0.795 0.305 1.00 45.13 N ATOM 23 CA GLY A 2 3.911 1.515 0.390 1.00 35.54 C ATOM 24 C GLY A 2 4.171 2.114 1.761 1.00 43.05 C ATOM 25 O GLY A 2 3.457 1.834 2.727 1.00 55.33 O ATOM 0 H GLY A 2 2.749 -0.213 0.179 1.00 45.13 H new ATOM 0 HA2 GLY A 2 4.727 0.838 0.137 1.00 35.54 H new ATOM 0 HA3 GLY A 2 3.916 2.312 -0.353 1.00 35.54 H new ATOM 29 N LEU A 3 5.210 2.932 1.843 1.00 12.41 N ATOM 30 CA LEU A 3 5.556 3.626 3.072 1.00 44.43 C ATOM 31 C LEU A 3 5.061 5.065 3.002 1.00 53.13 C ATOM 32 O LEU A 3 4.798 5.582 1.919 1.00 70.31 O ATOM 33 CB LEU A 3 7.074 3.593 3.285 1.00 23.21 C ATOM 34 CG LEU A 3 7.566 4.168 4.616 1.00 54.41 C ATOM 35 CD1 LEU A 3 7.051 3.329 5.776 1.00 74.13 C ATOM 36 CD2 LEU A 3 9.085 4.244 4.629 1.00 34.15 C ATOM 0 H LEU A 3 5.834 3.132 1.062 1.00 12.41 H new ATOM 0 HA LEU A 3 5.078 3.127 3.915 1.00 44.43 H new ATOM 0 HB2 LEU A 3 7.412 2.559 3.209 1.00 23.21 H new ATOM 0 HB3 LEU A 3 7.549 4.144 2.473 1.00 23.21 H new ATOM 0 HG LEU A 3 7.175 5.179 4.729 1.00 54.41 H new ATOM 0 HD11 LEU A 3 7.409 3.749 6.716 1.00 74.13 H new ATOM 0 HD12 LEU A 3 5.961 3.329 5.770 1.00 74.13 H new ATOM 0 HD13 LEU A 3 7.414 2.306 5.675 1.00 74.13 H new ATOM 0 HD21 LEU A 3 9.421 4.655 5.581 1.00 34.15 H new ATOM 0 HD22 LEU A 3 9.500 3.245 4.498 1.00 34.15 H new ATOM 0 HD23 LEU A 3 9.424 4.887 3.817 1.00 34.15 H new ATOM 48 N ARG A 4 4.932 5.706 4.155 1.00 65.32 N ATOM 49 CA ARG A 4 4.484 7.093 4.205 1.00 4.52 C ATOM 50 C ARG A 4 5.610 8.036 3.800 1.00 3.53 C ATOM 51 O ARG A 4 5.378 9.216 3.545 1.00 4.41 O ATOM 52 CB ARG A 4 3.985 7.448 5.610 1.00 74.41 C ATOM 53 CG ARG A 4 2.841 6.572 6.114 1.00 4.42 C ATOM 54 CD ARG A 4 1.545 6.783 5.333 1.00 43.11 C ATOM 55 NE ARG A 4 1.672 6.411 3.925 1.00 74.52 N ATOM 56 CZ ARG A 4 1.417 5.193 3.448 1.00 52.54 C ATOM 57 NH1 ARG A 4 1.008 4.230 4.264 1.00 34.44 N ATOM 58 NH2 ARG A 4 1.575 4.940 2.157 1.00 61.52 N ATOM 0 H ARG A 4 5.130 5.291 5.066 1.00 65.32 H new ATOM 0 HA ARG A 4 3.660 7.208 3.500 1.00 4.52 H new ATOM 0 HB2 ARG A 4 4.819 7.372 6.308 1.00 74.41 H new ATOM 0 HB3 ARG A 4 3.659 8.488 5.614 1.00 74.41 H new ATOM 0 HG2 ARG A 4 3.134 5.524 6.046 1.00 4.42 H new ATOM 0 HG3 ARG A 4 2.663 6.785 7.168 1.00 4.42 H new ATOM 0 HD2 ARG A 4 0.749 6.195 5.790 1.00 43.11 H new ATOM 0 HD3 ARG A 4 1.249 7.830 5.403 1.00 43.11 H new ATOM 0 HE ARG A 4 1.975 7.129 3.266 1.00 74.52 H new ATOM 0 HH11 ARG A 4 0.888 4.421 5.259 1.00 34.44 H new ATOM 0 HH12 ARG A 4 0.813 3.299 3.897 1.00 34.44 H new ATOM 0 HH21 ARG A 4 1.892 5.678 1.528 1.00 61.52 H new ATOM 0 HH22 ARG A 4 1.380 4.008 1.792 1.00 61.52 H new ATOM 72 N GLY A 5 6.831 7.505 3.770 1.00 35.11 N ATOM 73 CA GLY A 5 7.998 8.286 3.390 1.00 62.11 C ATOM 74 C GLY A 5 8.420 9.265 4.467 1.00 14.43 C ATOM 75 O GLY A 5 9.544 9.213 4.965 1.00 34.24 O ATOM 0 H GLY A 5 7.034 6.534 4.006 1.00 35.11 H new ATOM 0 HA2 GLY A 5 8.826 7.612 3.172 1.00 62.11 H new ATOM 0 HA3 GLY A 5 7.782 8.832 2.472 1.00 62.11 H new ATOM 79 N LEU A 6 7.496 10.130 4.853 1.00 62.24 N ATOM 80 CA LEU A 6 7.751 11.131 5.875 1.00 54.12 C ATOM 81 C LEU A 6 7.470 10.573 7.263 1.00 4.41 C ATOM 82 O LEU A 6 7.468 11.313 8.239 1.00 33.13 O ATOM 83 CB LEU A 6 6.890 12.383 5.644 1.00 51.30 C ATOM 84 CG LEU A 6 7.300 13.283 4.471 1.00 1.35 C ATOM 85 CD1 LEU A 6 8.773 13.643 4.564 1.00 31.11 C ATOM 86 CD2 LEU A 6 6.998 12.623 3.136 1.00 32.14 C ATOM 0 H LEU A 6 6.552 10.158 4.468 1.00 62.24 H new ATOM 0 HA LEU A 6 8.804 11.406 5.808 1.00 54.12 H new ATOM 0 HB2 LEU A 6 5.859 12.065 5.487 1.00 51.30 H new ATOM 0 HB3 LEU A 6 6.904 12.981 6.555 1.00 51.30 H new ATOM 0 HG LEU A 6 6.712 14.199 4.533 1.00 1.35 H new ATOM 0 HD11 LEU A 6 9.045 14.282 3.724 1.00 31.11 H new ATOM 0 HD12 LEU A 6 8.960 14.173 5.498 1.00 31.11 H new ATOM 0 HD13 LEU A 6 9.372 12.733 4.537 1.00 31.11 H new ATOM 0 HD21 LEU A 6 7.300 13.286 2.326 1.00 32.14 H new ATOM 0 HD22 LEU A 6 7.548 11.685 3.061 1.00 32.14 H new ATOM 0 HD23 LEU A 6 5.929 12.424 3.062 1.00 32.14 H new ATOM 98 N GLY A 7 7.227 9.265 7.338 1.00 32.41 N ATOM 99 CA GLY A 7 6.960 8.627 8.617 1.00 12.03 C ATOM 100 C GLY A 7 5.736 9.200 9.302 1.00 1.00 C ATOM 101 O GLY A 7 5.728 9.379 10.513 1.00 43.23 O ATOM 0 H GLY A 7 7.210 8.636 6.535 1.00 32.41 H new ATOM 0 HA2 GLY A 7 6.820 7.557 8.464 1.00 12.03 H new ATOM 0 HA3 GLY A 7 7.826 8.746 9.268 1.00 12.03 H new ATOM 105 N ARG A 8 4.699 9.479 8.518 1.00 20.31 N ATOM 106 CA ARG A 8 3.488 10.121 9.029 1.00 4.14 C ATOM 107 C ARG A 8 2.868 9.324 10.174 1.00 2.30 C ATOM 108 O ARG A 8 2.890 9.760 11.322 1.00 40.12 O ATOM 109 CB ARG A 8 2.461 10.294 7.912 1.00 11.33 C ATOM 110 CG ARG A 8 2.943 11.147 6.752 1.00 5.03 C ATOM 111 CD ARG A 8 1.816 11.416 5.773 1.00 64.41 C ATOM 112 NE ARG A 8 2.259 12.190 4.616 1.00 54.31 N ATOM 113 CZ ARG A 8 1.852 13.430 4.354 1.00 51.24 C ATOM 114 NH1 ARG A 8 1.073 14.076 5.216 1.00 41.04 N ATOM 115 NH2 ARG A 8 2.235 14.024 3.232 1.00 45.11 N ATOM 0 H ARG A 8 4.672 9.270 7.520 1.00 20.31 H new ATOM 0 HA ARG A 8 3.778 11.100 9.411 1.00 4.14 H new ATOM 0 HB2 ARG A 8 2.182 9.310 7.534 1.00 11.33 H new ATOM 0 HB3 ARG A 8 1.559 10.743 8.329 1.00 11.33 H new ATOM 0 HG2 ARG A 8 3.336 12.091 7.129 1.00 5.03 H new ATOM 0 HG3 ARG A 8 3.762 10.642 6.240 1.00 5.03 H new ATOM 0 HD2 ARG A 8 1.398 10.468 5.435 1.00 64.41 H new ATOM 0 HD3 ARG A 8 1.016 11.954 6.282 1.00 64.41 H new ATOM 0 HE ARG A 8 2.919 11.755 3.971 1.00 54.31 H new ATOM 0 HH11 ARG A 8 0.785 13.622 6.082 1.00 41.04 H new ATOM 0 HH12 ARG A 8 0.764 15.026 5.011 1.00 41.04 H new ATOM 0 HH21 ARG A 8 2.839 13.531 2.574 1.00 45.11 H new ATOM 0 HH22 ARG A 8 1.926 14.974 3.027 1.00 45.11 H new ATOM 129 N LYS A 9 2.322 8.156 9.855 1.00 32.11 N ATOM 130 CA LYS A 9 1.705 7.295 10.861 1.00 62.30 C ATOM 131 C LYS A 9 2.784 6.628 11.714 1.00 24.21 C ATOM 132 O LYS A 9 2.517 6.079 12.783 1.00 32.25 O ATOM 133 CB LYS A 9 0.833 6.244 10.169 1.00 1.34 C ATOM 134 CG LYS A 9 -0.121 5.521 11.103 1.00 4.05 C ATOM 135 CD LYS A 9 -1.012 4.555 10.340 1.00 42.43 C ATOM 136 CE LYS A 9 -2.071 3.940 11.240 1.00 71.12 C ATOM 137 NZ LYS A 9 -1.475 3.113 12.319 1.00 53.43 N ATOM 0 H LYS A 9 2.293 7.782 8.907 1.00 32.11 H new ATOM 0 HA LYS A 9 1.076 7.896 11.517 1.00 62.30 H new ATOM 0 HB2 LYS A 9 0.256 6.727 9.380 1.00 1.34 H new ATOM 0 HB3 LYS A 9 1.479 5.510 9.687 1.00 1.34 H new ATOM 0 HG2 LYS A 9 0.447 4.977 11.857 1.00 4.05 H new ATOM 0 HG3 LYS A 9 -0.737 6.248 11.631 1.00 4.05 H new ATOM 0 HD2 LYS A 9 -1.495 5.079 9.515 1.00 42.43 H new ATOM 0 HD3 LYS A 9 -0.402 3.765 9.903 1.00 42.43 H new ATOM 0 HE2 LYS A 9 -2.675 4.732 11.683 1.00 71.12 H new ATOM 0 HE3 LYS A 9 -2.742 3.325 10.641 1.00 71.12 H new ATOM 0 HZ1 LYS A 9 -2.232 2.632 12.846 1.00 53.43 H new ATOM 0 HZ2 LYS A 9 -0.839 2.404 11.902 1.00 53.43 H new ATOM 0 HZ3 LYS A 9 -0.936 3.723 12.967 1.00 53.43 H new ATOM 151 N ILE A 10 4.012 6.692 11.218 1.00 72.23 N ATOM 152 CA ILE A 10 5.177 6.158 11.917 1.00 34.35 C ATOM 153 C ILE A 10 5.807 7.260 12.784 1.00 43.21 C ATOM 154 O ILE A 10 7.008 7.257 13.042 1.00 35.34 O ATOM 155 CB ILE A 10 6.221 5.606 10.912 1.00 31.02 C ATOM 156 CG1 ILE A 10 5.524 4.814 9.799 1.00 1.53 C ATOM 157 CG2 ILE A 10 7.240 4.716 11.619 1.00 45.05 C ATOM 158 CD1 ILE A 10 4.767 3.598 10.291 1.00 74.02 C ATOM 0 H ILE A 10 4.231 7.117 10.317 1.00 72.23 H new ATOM 0 HA ILE A 10 4.854 5.335 12.555 1.00 34.35 H new ATOM 0 HB ILE A 10 6.746 6.454 10.472 1.00 31.02 H new ATOM 0 HG12 ILE A 10 4.831 5.474 9.276 1.00 1.53 H new ATOM 0 HG13 ILE A 10 6.271 4.495 9.072 1.00 1.53 H new ATOM 0 HG21 ILE A 10 7.961 4.341 10.893 1.00 45.05 H new ATOM 0 HG22 ILE A 10 7.761 5.294 12.382 1.00 45.05 H new ATOM 0 HG23 ILE A 10 6.727 3.876 12.087 1.00 45.05 H new ATOM 0 HD11 ILE A 10 4.302 3.092 9.445 1.00 74.02 H new ATOM 0 HD12 ILE A 10 5.457 2.916 10.787 1.00 74.02 H new ATOM 0 HD13 ILE A 10 3.996 3.910 10.995 1.00 74.02 H new ATOM 170 N ALA A 11 4.966 8.204 13.214 1.00 21.21 N ATOM 171 CA ALA A 11 5.395 9.415 13.934 1.00 33.34 C ATOM 172 C ALA A 11 6.428 9.149 15.033 1.00 41.45 C ATOM 173 O ALA A 11 7.319 9.971 15.260 1.00 1.24 O ATOM 174 CB ALA A 11 4.182 10.117 14.528 1.00 72.00 C ATOM 0 H ALA A 11 3.957 8.153 13.073 1.00 21.21 H new ATOM 0 HA ALA A 11 5.887 10.051 13.198 1.00 33.34 H new ATOM 0 HB1 ALA A 11 4.504 11.012 15.060 1.00 72.00 H new ATOM 0 HB2 ALA A 11 3.496 10.397 13.729 1.00 72.00 H new ATOM 0 HB3 ALA A 11 3.676 9.445 15.222 1.00 72.00 H new ATOM 180 N LEU A 12 6.308 8.011 15.708 1.00 4.22 N ATOM 181 CA LEU A 12 7.241 7.640 16.769 1.00 30.14 C ATOM 182 C LEU A 12 8.674 7.602 16.228 1.00 60.23 C ATOM 183 O LEU A 12 9.608 8.068 16.877 1.00 32.14 O ATOM 184 CB LEU A 12 6.837 6.277 17.352 1.00 72.52 C ATOM 185 CG LEU A 12 7.478 5.893 18.697 1.00 72.02 C ATOM 186 CD1 LEU A 12 6.672 4.790 19.366 1.00 5.43 C ATOM 187 CD2 LEU A 12 8.922 5.435 18.521 1.00 43.42 C ATOM 0 H LEU A 12 5.571 7.326 15.539 1.00 4.22 H new ATOM 0 HA LEU A 12 7.203 8.386 17.563 1.00 30.14 H new ATOM 0 HB2 LEU A 12 5.754 6.264 17.473 1.00 72.52 H new ATOM 0 HB3 LEU A 12 7.085 5.506 16.623 1.00 72.52 H new ATOM 0 HG LEU A 12 7.478 6.782 19.327 1.00 72.02 H new ATOM 0 HD11 LEU A 12 7.135 4.527 20.317 1.00 5.43 H new ATOM 0 HD12 LEU A 12 5.654 5.139 19.542 1.00 5.43 H new ATOM 0 HD13 LEU A 12 6.648 3.913 18.719 1.00 5.43 H new ATOM 0 HD21 LEU A 12 9.341 5.172 19.492 1.00 43.42 H new ATOM 0 HD22 LEU A 12 8.950 4.564 17.866 1.00 43.42 H new ATOM 0 HD23 LEU A 12 9.508 6.241 18.079 1.00 43.42 H new ATOM 199 N ILE A 13 8.832 7.062 15.027 1.00 72.31 N ATOM 200 CA ILE A 13 10.141 6.958 14.393 1.00 65.21 C ATOM 201 C ILE A 13 10.418 8.203 13.553 1.00 40.21 C ATOM 202 O ILE A 13 11.567 8.563 13.311 1.00 63.15 O ATOM 203 CB ILE A 13 10.237 5.692 13.506 1.00 31.41 C ATOM 204 CG1 ILE A 13 9.965 4.438 14.343 1.00 50.41 C ATOM 205 CG2 ILE A 13 11.604 5.594 12.837 1.00 64.50 C ATOM 206 CD1 ILE A 13 10.949 4.240 15.479 1.00 23.50 C ATOM 0 H ILE A 13 8.065 6.687 14.469 1.00 72.31 H new ATOM 0 HA ILE A 13 10.890 6.879 15.181 1.00 65.21 H new ATOM 0 HB ILE A 13 9.482 5.767 12.724 1.00 31.41 H new ATOM 0 HG12 ILE A 13 8.957 4.497 14.753 1.00 50.41 H new ATOM 0 HG13 ILE A 13 9.994 3.564 13.692 1.00 50.41 H new ATOM 0 HG21 ILE A 13 11.644 4.696 12.220 1.00 64.50 H new ATOM 0 HG22 ILE A 13 11.767 6.471 12.211 1.00 64.50 H new ATOM 0 HG23 ILE A 13 12.380 5.544 13.601 1.00 64.50 H new ATOM 0 HD11 ILE A 13 10.694 3.333 16.027 1.00 23.50 H new ATOM 0 HD12 ILE A 13 11.957 4.148 15.075 1.00 23.50 H new ATOM 0 HD13 ILE A 13 10.904 5.096 16.152 1.00 23.50 H new ATOM 218 N HIS A 14 9.351 8.865 13.123 1.00 74.43 N ATOM 219 CA HIS A 14 9.464 10.086 12.328 1.00 14.11 C ATOM 220 C HIS A 14 10.298 11.132 13.059 1.00 61.22 C ATOM 221 O HIS A 14 11.194 11.739 12.471 1.00 40.54 O ATOM 222 CB HIS A 14 8.070 10.648 12.019 1.00 61.31 C ATOM 223 CG HIS A 14 8.065 11.936 11.236 1.00 12.04 C ATOM 224 ND1 HIS A 14 6.956 12.743 11.134 1.00 42.32 N ATOM 225 CD2 HIS A 14 9.035 12.548 10.514 1.00 53.12 C ATOM 226 CE1 HIS A 14 7.243 13.795 10.390 1.00 72.15 C ATOM 227 NE2 HIS A 14 8.499 13.701 10.000 1.00 55.21 N ATOM 0 H HIS A 14 8.391 8.576 13.312 1.00 74.43 H new ATOM 0 HA HIS A 14 9.964 9.839 11.391 1.00 14.11 H new ATOM 0 HB2 HIS A 14 7.507 9.899 11.462 1.00 61.31 H new ATOM 0 HB3 HIS A 14 7.542 10.809 12.959 1.00 61.31 H new ATOM 0 HD2 HIS A 14 10.045 12.193 10.370 1.00 53.12 H new ATOM 0 HE1 HIS A 14 6.564 14.597 10.143 1.00 72.15 H new ATOM 0 HE2 HIS A 14 8.991 14.375 9.413 1.00 55.21 H new ATOM 236 N LYS A 15 10.028 11.300 14.349 1.00 11.15 N ATOM 237 CA LYS A 15 10.689 12.326 15.152 1.00 42.22 C ATOM 238 C LYS A 15 12.188 12.056 15.301 1.00 52.23 C ATOM 239 O LYS A 15 12.910 12.840 15.914 1.00 0.53 O ATOM 240 CB LYS A 15 10.031 12.427 16.532 1.00 21.21 C ATOM 241 CG LYS A 15 10.092 11.136 17.338 1.00 75.24 C ATOM 242 CD LYS A 15 9.382 11.268 18.677 1.00 74.01 C ATOM 243 CE LYS A 15 10.030 12.330 19.550 1.00 55.33 C ATOM 244 NZ LYS A 15 9.331 12.482 20.853 1.00 22.01 N ATOM 0 H LYS A 15 9.352 10.736 14.865 1.00 11.15 H new ATOM 0 HA LYS A 15 10.575 13.275 14.628 1.00 42.22 H new ATOM 0 HB2 LYS A 15 10.517 13.221 17.099 1.00 21.21 H new ATOM 0 HB3 LYS A 15 8.988 12.717 16.406 1.00 21.21 H new ATOM 0 HG2 LYS A 15 9.637 10.328 16.764 1.00 75.24 H new ATOM 0 HG3 LYS A 15 11.134 10.861 17.505 1.00 75.24 H new ATOM 0 HD2 LYS A 15 8.335 11.521 18.511 1.00 74.01 H new ATOM 0 HD3 LYS A 15 9.400 10.309 19.195 1.00 74.01 H new ATOM 0 HE2 LYS A 15 11.073 12.067 19.727 1.00 55.33 H new ATOM 0 HE3 LYS A 15 10.026 13.284 19.023 1.00 55.33 H new ATOM 0 HZ1 LYS A 15 9.805 13.216 21.418 1.00 22.01 H new ATOM 0 HZ2 LYS A 15 8.342 12.758 20.686 1.00 22.01 H new ATOM 0 HZ3 LYS A 15 9.356 11.579 21.368 1.00 22.01 H new ATOM 258 N LYS A 16 12.650 10.950 14.738 1.00 13.31 N ATOM 259 CA LYS A 16 14.065 10.618 14.747 1.00 60.11 C ATOM 260 C LYS A 16 14.818 11.400 13.670 1.00 45.42 C ATOM 261 O LYS A 16 15.966 11.797 13.872 1.00 54.10 O ATOM 262 CB LYS A 16 14.255 9.110 14.544 1.00 20.34 C ATOM 263 CG LYS A 16 15.700 8.681 14.314 1.00 35.10 C ATOM 264 CD LYS A 16 16.609 9.074 15.470 1.00 63.33 C ATOM 265 CE LYS A 16 18.058 8.711 15.182 1.00 22.43 C ATOM 266 NZ LYS A 16 18.970 9.179 16.256 1.00 12.42 N ATOM 0 H LYS A 16 12.061 10.264 14.267 1.00 13.31 H new ATOM 0 HA LYS A 16 14.476 10.898 15.717 1.00 60.11 H new ATOM 0 HB2 LYS A 16 13.869 8.587 15.419 1.00 20.34 H new ATOM 0 HB3 LYS A 16 13.655 8.792 13.691 1.00 20.34 H new ATOM 0 HG2 LYS A 16 15.738 7.601 14.175 1.00 35.10 H new ATOM 0 HG3 LYS A 16 16.069 9.134 13.394 1.00 35.10 H new ATOM 0 HD2 LYS A 16 16.529 10.146 15.650 1.00 63.33 H new ATOM 0 HD3 LYS A 16 16.280 8.573 16.380 1.00 63.33 H new ATOM 0 HE2 LYS A 16 18.147 7.630 15.076 1.00 22.43 H new ATOM 0 HE3 LYS A 16 18.360 9.151 14.232 1.00 22.43 H new ATOM 0 HZ1 LYS A 16 19.948 8.912 16.022 1.00 12.42 H new ATOM 0 HZ2 LYS A 16 18.904 10.213 16.341 1.00 12.42 H new ATOM 0 HZ3 LYS A 16 18.698 8.740 17.158 1.00 12.42 H new ATOM 280 N TYR A 17 14.169 11.645 12.538 1.00 72.43 N ATOM 281 CA TYR A 17 14.847 12.282 11.413 1.00 25.33 C ATOM 282 C TYR A 17 14.114 13.536 10.940 1.00 73.25 C ATOM 283 O TYR A 17 14.389 14.058 9.857 1.00 14.24 O ATOM 284 CB TYR A 17 15.013 11.287 10.256 1.00 70.33 C ATOM 285 CG TYR A 17 13.715 10.713 9.731 1.00 24.44 C ATOM 286 CD1 TYR A 17 13.060 11.302 8.658 1.00 3.40 C ATOM 287 CD2 TYR A 17 13.151 9.579 10.300 1.00 52.41 C ATOM 288 CE1 TYR A 17 11.881 10.779 8.167 1.00 62.52 C ATOM 289 CE2 TYR A 17 11.972 9.050 9.816 1.00 64.43 C ATOM 290 CZ TYR A 17 11.340 9.652 8.749 1.00 44.51 C ATOM 291 OH TYR A 17 10.168 9.125 8.258 1.00 3.32 O ATOM 0 H TYR A 17 13.188 11.417 12.374 1.00 72.43 H new ATOM 0 HA TYR A 17 15.833 12.593 11.758 1.00 25.33 H new ATOM 0 HB2 TYR A 17 15.533 11.785 9.437 1.00 70.33 H new ATOM 0 HB3 TYR A 17 15.651 10.467 10.587 1.00 70.33 H new ATOM 0 HD1 TYR A 17 13.480 12.185 8.200 1.00 3.40 H new ATOM 0 HD2 TYR A 17 13.643 9.103 11.135 1.00 52.41 H new ATOM 0 HE1 TYR A 17 11.385 11.250 7.331 1.00 62.52 H new ATOM 0 HE2 TYR A 17 11.546 8.168 10.271 1.00 64.43 H new ATOM 0 HH TYR A 17 10.151 9.218 7.283 1.00 3.32 H new ATOM 301 N GLY A 18 13.191 14.028 11.746 1.00 4.32 N ATOM 302 CA GLY A 18 12.485 15.238 11.393 1.00 3.41 C ATOM 303 C GLY A 18 11.049 15.205 11.845 1.00 35.03 C ATOM 304 O GLY A 18 10.770 14.587 12.889 1.00 64.41 O ATOM 305 OXT GLY A 18 10.192 15.782 11.145 1.00 0.00 O ATOM 0 H GLY A 18 12.918 13.613 12.637 1.00 4.32 H new ATOM 0 HA2 GLY A 18 12.987 16.095 11.842 1.00 3.41 H new ATOM 0 HA3 GLY A 18 12.522 15.377 10.313 1.00 3.41 H new TER 309 GLY A 18