USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 GLY N :NH3+ -136:sc= 0.0121 (180deg=0) USER MOD Single : A 5 SER OG : rot -130:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= 1.21 (180deg=0.972) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.0558 (180deg=-0.33) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.635 2.122 -1.347 1.00 53.42 N ATOM 2 CA GLY A 1 0.484 1.602 -2.166 1.00 30.31 C ATOM 3 C GLY A 1 0.075 1.387 -3.606 1.00 23.01 C ATOM 4 O GLY A 1 -0.683 2.180 -4.166 1.00 30.43 O ATOM 0 H1 GLY A 1 -0.291 2.890 -0.736 1.00 53.42 H new ATOM 0 H2 GLY A 1 -1.383 2.485 -1.972 1.00 53.42 H new ATOM 0 H3 GLY A 1 -1.018 1.356 -0.757 1.00 53.42 H new ATOM 0 HA2 GLY A 1 1.319 2.301 -2.126 1.00 30.31 H new ATOM 0 HA3 GLY A 1 0.836 0.661 -1.744 1.00 30.31 H new ATOM 10 N GLY A 2 0.568 0.313 -4.208 1.00 11.25 N ATOM 11 CA GLY A 2 0.248 0.030 -5.590 1.00 44.15 C ATOM 12 C GLY A 2 1.275 -0.866 -6.248 1.00 21.32 C ATOM 13 O GLY A 2 1.774 -1.806 -5.627 1.00 42.23 O ATOM 0 H GLY A 2 1.184 -0.367 -3.762 1.00 11.25 H new ATOM 0 HA2 GLY A 2 -0.732 -0.445 -5.643 1.00 44.15 H new ATOM 0 HA3 GLY A 2 0.179 0.967 -6.143 1.00 44.15 H new ATOM 17 N LEU A 3 1.603 -0.558 -7.495 1.00 13.42 N ATOM 18 CA LEU A 3 2.486 -1.398 -8.296 1.00 20.34 C ATOM 19 C LEU A 3 3.929 -1.334 -7.801 1.00 0.52 C ATOM 20 O LEU A 3 4.495 -2.346 -7.389 1.00 42.34 O ATOM 21 CB LEU A 3 2.412 -0.980 -9.767 1.00 72.34 C ATOM 22 CG LEU A 3 1.031 -1.133 -10.412 1.00 75.52 C ATOM 23 CD1 LEU A 3 1.053 -0.637 -11.850 1.00 23.52 C ATOM 24 CD2 LEU A 3 0.577 -2.584 -10.361 1.00 4.03 C ATOM 0 H LEU A 3 1.268 0.275 -7.979 1.00 13.42 H new ATOM 0 HA LEU A 3 2.149 -2.430 -8.195 1.00 20.34 H new ATOM 0 HB2 LEU A 3 2.722 0.062 -9.850 1.00 72.34 H new ATOM 0 HB3 LEU A 3 3.130 -1.572 -10.335 1.00 72.34 H new ATOM 0 HG LEU A 3 0.322 -0.527 -9.848 1.00 75.52 H new ATOM 0 HD11 LEU A 3 0.063 -0.754 -12.290 1.00 23.52 H new ATOM 0 HD12 LEU A 3 1.336 0.416 -11.868 1.00 23.52 H new ATOM 0 HD13 LEU A 3 1.776 -1.217 -12.424 1.00 23.52 H new ATOM 0 HD21 LEU A 3 -0.406 -2.674 -10.824 1.00 4.03 H new ATOM 0 HD22 LEU A 3 1.290 -3.208 -10.900 1.00 4.03 H new ATOM 0 HD23 LEU A 3 0.521 -2.911 -9.323 1.00 4.03 H new ATOM 36 N ARG A 4 4.513 -0.141 -7.819 1.00 64.45 N ATOM 37 CA ARG A 4 5.913 0.032 -7.426 1.00 1.21 C ATOM 38 C ARG A 4 6.083 -0.109 -5.920 1.00 31.14 C ATOM 39 O ARG A 4 7.180 -0.362 -5.427 1.00 72.33 O ATOM 40 CB ARG A 4 6.476 1.382 -7.898 1.00 0.51 C ATOM 41 CG ARG A 4 5.754 2.618 -7.366 1.00 61.34 C ATOM 42 CD ARG A 4 4.461 2.896 -8.121 1.00 12.54 C ATOM 43 NE ARG A 4 4.660 2.888 -9.570 1.00 20.25 N ATOM 44 CZ ARG A 4 4.427 3.927 -10.372 1.00 43.15 C ATOM 45 NH1 ARG A 4 3.995 5.078 -9.876 1.00 13.21 N ATOM 46 NH2 ARG A 4 4.628 3.804 -11.676 1.00 64.51 N ATOM 0 H ARG A 4 4.044 0.720 -8.100 1.00 64.45 H new ATOM 0 HA ARG A 4 6.480 -0.759 -7.917 1.00 1.21 H new ATOM 0 HB2 ARG A 4 7.524 1.441 -7.605 1.00 0.51 H new ATOM 0 HB3 ARG A 4 6.447 1.407 -8.987 1.00 0.51 H new ATOM 0 HG2 ARG A 4 5.533 2.480 -6.308 1.00 61.34 H new ATOM 0 HG3 ARG A 4 6.412 3.483 -7.444 1.00 61.34 H new ATOM 0 HD2 ARG A 4 3.716 2.146 -7.853 1.00 12.54 H new ATOM 0 HD3 ARG A 4 4.063 3.864 -7.815 1.00 12.54 H new ATOM 0 HE ARG A 4 5.001 2.027 -9.997 1.00 20.25 H new ATOM 0 HH11 ARG A 4 3.838 5.174 -8.873 1.00 13.21 H new ATOM 0 HH12 ARG A 4 3.820 5.867 -10.498 1.00 13.21 H new ATOM 0 HH21 ARG A 4 4.959 2.919 -12.060 1.00 64.51 H new ATOM 0 HH22 ARG A 4 4.452 4.595 -12.296 1.00 64.51 H new ATOM 60 N SER A 5 4.985 0.048 -5.200 1.00 42.42 N ATOM 61 CA SER A 5 4.986 -0.063 -3.751 1.00 43.42 C ATOM 62 C SER A 5 5.122 -1.520 -3.307 1.00 43.33 C ATOM 63 O SER A 5 5.411 -1.791 -2.143 1.00 64.24 O ATOM 64 CB SER A 5 3.702 0.540 -3.194 1.00 21.35 C ATOM 65 OG SER A 5 3.475 1.831 -3.739 1.00 0.23 O ATOM 0 H SER A 5 4.071 0.255 -5.602 1.00 42.42 H new ATOM 0 HA SER A 5 5.845 0.484 -3.362 1.00 43.42 H new ATOM 0 HB2 SER A 5 2.859 -0.111 -3.425 1.00 21.35 H new ATOM 0 HB3 SER A 5 3.766 0.605 -2.108 1.00 21.35 H new ATOM 0 HG SER A 5 3.288 2.464 -3.014 1.00 0.23 H new ATOM 71 N LEU A 6 4.877 -2.439 -4.245 1.00 63.32 N ATOM 72 CA LEU A 6 4.891 -3.886 -3.993 1.00 52.33 C ATOM 73 C LEU A 6 6.028 -4.312 -3.061 1.00 30.24 C ATOM 74 O LEU A 6 5.784 -4.957 -2.044 1.00 12.43 O ATOM 75 CB LEU A 6 5.011 -4.645 -5.318 1.00 73.33 C ATOM 76 CG LEU A 6 5.035 -6.171 -5.201 1.00 74.32 C ATOM 77 CD1 LEU A 6 3.692 -6.698 -4.725 1.00 61.23 C ATOM 78 CD2 LEU A 6 5.418 -6.798 -6.531 1.00 65.04 C ATOM 0 H LEU A 6 4.661 -2.198 -5.212 1.00 63.32 H new ATOM 0 HA LEU A 6 3.951 -4.131 -3.498 1.00 52.33 H new ATOM 0 HB2 LEU A 6 4.176 -4.360 -5.957 1.00 73.33 H new ATOM 0 HB3 LEU A 6 5.922 -4.322 -5.821 1.00 73.33 H new ATOM 0 HG LEU A 6 5.786 -6.446 -4.461 1.00 74.32 H new ATOM 0 HD11 LEU A 6 3.734 -7.785 -4.650 1.00 61.23 H new ATOM 0 HD12 LEU A 6 3.461 -6.275 -3.747 1.00 61.23 H new ATOM 0 HD13 LEU A 6 2.917 -6.413 -5.436 1.00 61.23 H new ATOM 0 HD21 LEU A 6 5.431 -7.883 -6.431 1.00 65.04 H new ATOM 0 HD22 LEU A 6 4.691 -6.512 -7.291 1.00 65.04 H new ATOM 0 HD23 LEU A 6 6.408 -6.449 -6.826 1.00 65.04 H new ATOM 90 N GLY A 7 7.257 -3.928 -3.401 1.00 63.12 N ATOM 91 CA GLY A 7 8.421 -4.348 -2.629 1.00 14.21 C ATOM 92 C GLY A 7 8.334 -3.978 -1.155 1.00 14.14 C ATOM 93 O GLY A 7 8.823 -4.709 -0.292 1.00 55.01 O ATOM 0 H GLY A 7 7.470 -3.331 -4.200 1.00 63.12 H new ATOM 0 HA2 GLY A 7 8.537 -5.428 -2.719 1.00 14.21 H new ATOM 0 HA3 GLY A 7 9.315 -3.895 -3.058 1.00 14.21 H new ATOM 97 N ARG A 8 7.699 -2.851 -0.865 1.00 5.51 N ATOM 98 CA ARG A 8 7.557 -2.390 0.511 1.00 40.21 C ATOM 99 C ARG A 8 6.277 -2.943 1.125 1.00 63.21 C ATOM 100 O ARG A 8 6.185 -3.135 2.337 1.00 53.12 O ATOM 101 CB ARG A 8 7.555 -0.862 0.563 1.00 33.45 C ATOM 102 CG ARG A 8 8.841 -0.244 0.047 1.00 34.55 C ATOM 103 CD ARG A 8 8.789 1.272 0.091 1.00 64.22 C ATOM 104 NE ARG A 8 8.527 1.775 1.437 1.00 73.41 N ATOM 105 CZ ARG A 8 9.002 2.926 1.904 1.00 24.01 C ATOM 106 NH1 ARG A 8 9.781 3.688 1.144 1.00 51.12 N ATOM 107 NH2 ARG A 8 8.694 3.308 3.134 1.00 51.55 N ATOM 0 H ARG A 8 7.274 -2.239 -1.562 1.00 5.51 H new ATOM 0 HA ARG A 8 8.406 -2.755 1.089 1.00 40.21 H new ATOM 0 HB2 ARG A 8 6.718 -0.486 -0.025 1.00 33.45 H new ATOM 0 HB3 ARG A 8 7.392 -0.540 1.592 1.00 33.45 H new ATOM 0 HG2 ARG A 8 9.681 -0.597 0.645 1.00 34.55 H new ATOM 0 HG3 ARG A 8 9.018 -0.573 -0.977 1.00 34.55 H new ATOM 0 HD2 ARG A 8 9.735 1.677 -0.269 1.00 64.22 H new ATOM 0 HD3 ARG A 8 8.012 1.627 -0.586 1.00 64.22 H new ATOM 0 HE ARG A 8 7.945 1.210 2.055 1.00 73.41 H new ATOM 0 HH11 ARG A 8 10.017 3.391 0.197 1.00 51.12 H new ATOM 0 HH12 ARG A 8 10.143 4.570 1.507 1.00 51.12 H new ATOM 0 HH21 ARG A 8 8.096 2.721 3.716 1.00 51.55 H new ATOM 0 HH22 ARG A 8 9.054 4.189 3.500 1.00 51.55 H new ATOM 121 N LYS A 9 5.294 -3.210 0.274 1.00 40.02 N ATOM 122 CA LYS A 9 4.030 -3.786 0.717 1.00 33.43 C ATOM 123 C LYS A 9 4.249 -5.213 1.212 1.00 55.42 C ATOM 124 O LYS A 9 3.596 -5.665 2.153 1.00 52.02 O ATOM 125 CB LYS A 9 3.012 -3.787 -0.426 1.00 72.42 C ATOM 126 CG LYS A 9 1.603 -4.172 0.007 1.00 42.52 C ATOM 127 CD LYS A 9 0.711 -4.467 -1.189 1.00 12.22 C ATOM 128 CE LYS A 9 1.152 -5.733 -1.907 1.00 61.13 C ATOM 129 NZ LYS A 9 0.290 -6.044 -3.074 1.00 31.01 N ATOM 0 H LYS A 9 5.348 -3.036 -0.730 1.00 40.02 H new ATOM 0 HA LYS A 9 3.642 -3.178 1.534 1.00 33.43 H new ATOM 0 HB2 LYS A 9 2.985 -2.795 -0.877 1.00 72.42 H new ATOM 0 HB3 LYS A 9 3.347 -4.480 -1.198 1.00 72.42 H new ATOM 0 HG2 LYS A 9 1.647 -5.048 0.654 1.00 42.52 H new ATOM 0 HG3 LYS A 9 1.169 -3.363 0.595 1.00 42.52 H new ATOM 0 HD2 LYS A 9 -0.322 -4.575 -0.857 1.00 12.22 H new ATOM 0 HD3 LYS A 9 0.737 -3.626 -1.881 1.00 12.22 H new ATOM 0 HE2 LYS A 9 2.184 -5.620 -2.239 1.00 61.13 H new ATOM 0 HE3 LYS A 9 1.132 -6.570 -1.209 1.00 61.13 H new ATOM 0 HZ1 LYS A 9 0.627 -6.914 -3.533 1.00 31.01 H new ATOM 0 HZ2 LYS A 9 -0.691 -6.178 -2.755 1.00 31.01 H new ATOM 0 HZ3 LYS A 9 0.328 -5.257 -3.753 1.00 31.01 H new ATOM 143 N ILE A 10 5.168 -5.919 0.562 1.00 4.44 N ATOM 144 CA ILE A 10 5.524 -7.274 0.964 1.00 15.11 C ATOM 145 C ILE A 10 6.291 -7.252 2.285 1.00 33.12 C ATOM 146 O ILE A 10 6.167 -8.162 3.108 1.00 41.40 O ATOM 147 CB ILE A 10 6.393 -7.969 -0.111 1.00 63.31 C ATOM 148 CG1 ILE A 10 5.703 -7.935 -1.479 1.00 52.03 C ATOM 149 CG2 ILE A 10 6.706 -9.403 0.292 1.00 72.40 C ATOM 150 CD1 ILE A 10 4.349 -8.608 -1.506 1.00 71.54 C ATOM 0 H ILE A 10 5.681 -5.573 -0.249 1.00 4.44 H new ATOM 0 HA ILE A 10 4.597 -7.834 1.084 1.00 15.11 H new ATOM 0 HB ILE A 10 7.332 -7.421 -0.189 1.00 63.31 H new ATOM 0 HG12 ILE A 10 5.587 -6.897 -1.789 1.00 52.03 H new ATOM 0 HG13 ILE A 10 6.350 -8.416 -2.212 1.00 52.03 H new ATOM 0 HG21 ILE A 10 7.318 -9.872 -0.478 1.00 72.40 H new ATOM 0 HG22 ILE A 10 7.248 -9.405 1.237 1.00 72.40 H new ATOM 0 HG23 ILE A 10 5.776 -9.960 0.406 1.00 72.40 H new ATOM 0 HD11 ILE A 10 3.929 -8.540 -2.509 1.00 71.54 H new ATOM 0 HD12 ILE A 10 4.458 -9.656 -1.229 1.00 71.54 H new ATOM 0 HD13 ILE A 10 3.683 -8.113 -0.799 1.00 71.54 H new ATOM 162 N LEU A 11 7.053 -6.181 2.488 1.00 4.21 N ATOM 163 CA LEU A 11 7.950 -6.069 3.632 1.00 5.35 C ATOM 164 C LEU A 11 7.190 -6.104 4.957 1.00 13.44 C ATOM 165 O LEU A 11 7.671 -6.678 5.933 1.00 0.22 O ATOM 166 CB LEU A 11 8.772 -4.781 3.540 1.00 54.11 C ATOM 167 CG LEU A 11 9.847 -4.618 4.618 1.00 2.13 C ATOM 168 CD1 LEU A 11 10.898 -5.712 4.495 1.00 30.43 C ATOM 169 CD2 LEU A 11 10.490 -3.245 4.523 1.00 31.13 C ATOM 0 H LEU A 11 7.066 -5.371 1.868 1.00 4.21 H new ATOM 0 HA LEU A 11 8.618 -6.930 3.606 1.00 5.35 H new ATOM 0 HB2 LEU A 11 9.252 -4.744 2.562 1.00 54.11 H new ATOM 0 HB3 LEU A 11 8.093 -3.930 3.595 1.00 54.11 H new ATOM 0 HG LEU A 11 9.372 -4.709 5.595 1.00 2.13 H new ATOM 0 HD11 LEU A 11 11.653 -5.579 5.269 1.00 30.43 H new ATOM 0 HD12 LEU A 11 10.424 -6.687 4.613 1.00 30.43 H new ATOM 0 HD13 LEU A 11 11.370 -5.655 3.514 1.00 30.43 H new ATOM 0 HD21 LEU A 11 11.252 -3.146 5.296 1.00 31.13 H new ATOM 0 HD22 LEU A 11 10.951 -3.126 3.542 1.00 31.13 H new ATOM 0 HD23 LEU A 11 9.729 -2.477 4.662 1.00 31.13 H new ATOM 181 N ARG A 12 6.001 -5.501 4.993 1.00 64.32 N ATOM 182 CA ARG A 12 5.212 -5.461 6.225 1.00 12.13 C ATOM 183 C ARG A 12 4.704 -6.857 6.589 1.00 2.35 C ATOM 184 O ARG A 12 4.325 -7.103 7.731 1.00 55.41 O ATOM 185 CB ARG A 12 4.048 -4.448 6.118 1.00 61.53 C ATOM 186 CG ARG A 12 2.979 -4.802 5.091 1.00 23.35 C ATOM 187 CD ARG A 12 1.960 -5.796 5.634 1.00 12.45 C ATOM 188 NE ARG A 12 1.032 -5.193 6.593 1.00 34.35 N ATOM 189 CZ ARG A 12 0.801 -5.667 7.823 1.00 60.32 C ATOM 190 NH1 ARG A 12 1.512 -6.680 8.309 1.00 2.52 N ATOM 191 NH2 ARG A 12 -0.135 -5.104 8.573 1.00 62.32 N ATOM 0 H ARG A 12 5.567 -5.039 4.194 1.00 64.32 H new ATOM 0 HA ARG A 12 5.864 -5.120 7.029 1.00 12.13 H new ATOM 0 HB2 ARG A 12 3.575 -4.356 7.096 1.00 61.53 H new ATOM 0 HB3 ARG A 12 4.459 -3.470 5.870 1.00 61.53 H new ATOM 0 HG2 ARG A 12 2.465 -3.893 4.777 1.00 23.35 H new ATOM 0 HG3 ARG A 12 3.455 -5.221 4.205 1.00 23.35 H new ATOM 0 HD2 ARG A 12 1.394 -6.218 4.804 1.00 12.45 H new ATOM 0 HD3 ARG A 12 2.485 -6.622 6.114 1.00 12.45 H new ATOM 0 HE ARG A 12 0.528 -4.355 6.304 1.00 34.35 H new ATOM 0 HH11 ARG A 12 2.245 -7.107 7.742 1.00 2.52 H new ATOM 0 HH12 ARG A 12 1.324 -7.030 9.248 1.00 2.52 H new ATOM 0 HH21 ARG A 12 -0.673 -4.316 8.212 1.00 62.32 H new ATOM 0 HH22 ARG A 12 -0.318 -5.459 9.512 1.00 62.32 H new ATOM 205 N ALA A 13 4.691 -7.752 5.598 1.00 23.35 N ATOM 206 CA ALA A 13 4.265 -9.140 5.783 1.00 73.12 C ATOM 207 C ALA A 13 2.870 -9.239 6.392 1.00 61.21 C ATOM 208 O ALA A 13 2.714 -9.352 7.607 1.00 13.41 O ATOM 209 CB ALA A 13 5.269 -9.911 6.629 1.00 52.34 C ATOM 0 H ALA A 13 4.976 -7.533 4.643 1.00 23.35 H new ATOM 0 HA ALA A 13 4.222 -9.591 4.792 1.00 73.12 H new ATOM 0 HB1 ALA A 13 4.928 -10.939 6.751 1.00 52.34 H new ATOM 0 HB2 ALA A 13 6.240 -9.907 6.135 1.00 52.34 H new ATOM 0 HB3 ALA A 13 5.358 -9.440 7.608 1.00 52.34 H new ATOM 215 N TRP A 14 1.858 -9.168 5.541 1.00 44.42 N ATOM 216 CA TRP A 14 0.476 -9.315 5.985 1.00 61.42 C ATOM 217 C TRP A 14 0.244 -10.735 6.484 1.00 21.25 C ATOM 218 O TRP A 14 0.098 -10.973 7.680 1.00 2.31 O ATOM 219 CB TRP A 14 -0.501 -8.991 4.844 1.00 61.12 C ATOM 220 CG TRP A 14 0.180 -8.676 3.542 1.00 63.32 C ATOM 221 CD1 TRP A 14 0.505 -7.439 3.071 1.00 33.32 C ATOM 222 CD2 TRP A 14 0.625 -9.611 2.550 1.00 32.13 C ATOM 223 NE1 TRP A 14 1.131 -7.547 1.855 1.00 4.52 N ATOM 224 CE2 TRP A 14 1.208 -8.867 1.509 1.00 70.13 C ATOM 225 CE3 TRP A 14 0.583 -11.004 2.436 1.00 61.10 C ATOM 226 CZ2 TRP A 14 1.754 -9.468 0.380 1.00 53.34 C ATOM 227 CZ3 TRP A 14 1.123 -11.599 1.314 1.00 71.24 C ATOM 228 CH2 TRP A 14 1.697 -10.832 0.295 1.00 62.15 C ATOM 0 H TRP A 14 1.965 -9.010 4.539 1.00 44.42 H new ATOM 0 HA TRP A 14 0.296 -8.613 6.799 1.00 61.42 H new ATOM 0 HB2 TRP A 14 -1.171 -9.838 4.699 1.00 61.12 H new ATOM 0 HB3 TRP A 14 -1.119 -8.142 5.136 1.00 61.12 H new ATOM 0 HD1 TRP A 14 0.300 -6.509 3.581 1.00 33.32 H new ATOM 0 HE1 TRP A 14 1.482 -6.768 1.299 1.00 4.52 H new ATOM 0 HE3 TRP A 14 0.135 -11.605 3.214 1.00 61.10 H new ATOM 0 HZ2 TRP A 14 2.207 -8.878 -0.403 1.00 53.34 H new ATOM 0 HZ3 TRP A 14 1.102 -12.675 1.221 1.00 71.24 H new ATOM 0 HH2 TRP A 14 2.103 -11.326 -0.575 1.00 62.15 H new ATOM 239 N LYS A 15 0.230 -11.674 5.551 1.00 24.22 N ATOM 240 CA LYS A 15 0.161 -13.087 5.885 1.00 44.53 C ATOM 241 C LYS A 15 1.382 -13.817 5.331 1.00 14.33 C ATOM 242 O LYS A 15 1.452 -15.044 5.358 1.00 40.15 O ATOM 243 CB LYS A 15 -1.149 -13.708 5.377 1.00 54.30 C ATOM 244 CG LYS A 15 -1.582 -13.254 3.989 1.00 51.01 C ATOM 245 CD LYS A 15 -1.318 -14.313 2.934 1.00 24.50 C ATOM 246 CE LYS A 15 -2.096 -14.017 1.659 1.00 54.21 C ATOM 247 NZ LYS A 15 -1.965 -15.101 0.652 1.00 51.01 N ATOM 0 H LYS A 15 0.266 -11.481 4.550 1.00 24.22 H new ATOM 0 HA LYS A 15 0.167 -13.192 6.970 1.00 44.53 H new ATOM 0 HB2 LYS A 15 -1.041 -14.793 5.370 1.00 54.30 H new ATOM 0 HB3 LYS A 15 -1.944 -13.471 6.084 1.00 54.30 H new ATOM 0 HG2 LYS A 15 -2.645 -13.013 4.002 1.00 51.01 H new ATOM 0 HG3 LYS A 15 -1.051 -12.339 3.725 1.00 51.01 H new ATOM 0 HD2 LYS A 15 -0.251 -14.353 2.713 1.00 24.50 H new ATOM 0 HD3 LYS A 15 -1.601 -15.293 3.318 1.00 24.50 H new ATOM 0 HE2 LYS A 15 -3.149 -13.877 1.903 1.00 54.21 H new ATOM 0 HE3 LYS A 15 -1.741 -13.080 1.229 1.00 54.21 H new ATOM 0 HZ1 LYS A 15 -2.717 -15.006 -0.060 1.00 51.01 H new ATOM 0 HZ2 LYS A 15 -1.037 -15.033 0.187 1.00 51.01 H new ATOM 0 HZ3 LYS A 15 -2.049 -16.024 1.123 1.00 51.01 H new ATOM 261 N LYS A 16 2.337 -13.026 4.828 1.00 31.12 N ATOM 262 CA LYS A 16 3.630 -13.528 4.360 1.00 71.20 C ATOM 263 C LYS A 16 3.467 -14.707 3.397 1.00 70.21 C ATOM 264 O LYS A 16 3.853 -15.832 3.709 1.00 41.13 O ATOM 265 CB LYS A 16 4.501 -13.924 5.556 1.00 11.41 C ATOM 266 CG LYS A 16 5.956 -14.199 5.205 1.00 54.05 C ATOM 267 CD LYS A 16 6.650 -12.964 4.650 1.00 53.24 C ATOM 268 CE LYS A 16 8.145 -13.197 4.479 1.00 42.21 C ATOM 269 NZ LYS A 16 8.830 -13.417 5.782 1.00 4.43 N ATOM 0 H LYS A 16 2.232 -12.016 4.735 1.00 31.12 H new ATOM 0 HA LYS A 16 4.122 -12.727 3.809 1.00 71.20 H new ATOM 0 HB2 LYS A 16 4.463 -13.127 6.299 1.00 11.41 H new ATOM 0 HB3 LYS A 16 4.077 -14.814 6.021 1.00 11.41 H new ATOM 0 HG2 LYS A 16 6.485 -14.544 6.094 1.00 54.05 H new ATOM 0 HG3 LYS A 16 6.006 -15.004 4.472 1.00 54.05 H new ATOM 0 HD2 LYS A 16 6.209 -12.698 3.689 1.00 53.24 H new ATOM 0 HD3 LYS A 16 6.486 -12.120 5.320 1.00 53.24 H new ATOM 0 HE2 LYS A 16 8.305 -14.062 3.835 1.00 42.21 H new ATOM 0 HE3 LYS A 16 8.590 -12.338 3.976 1.00 42.21 H new ATOM 0 HZ1 LYS A 16 9.853 -13.268 5.666 1.00 4.43 H new ATOM 0 HZ2 LYS A 16 8.460 -12.747 6.486 1.00 4.43 H new ATOM 0 HZ3 LYS A 16 8.656 -14.390 6.106 1.00 4.43 H new ATOM 283 N TYR A 17 2.865 -14.427 2.242 1.00 13.22 N ATOM 284 CA TYR A 17 2.667 -15.422 1.184 1.00 31.24 C ATOM 285 C TYR A 17 2.081 -16.727 1.707 1.00 42.20 C ATOM 286 O TYR A 17 2.689 -17.790 1.595 1.00 21.11 O ATOM 287 CB TYR A 17 3.970 -15.675 0.424 1.00 64.25 C ATOM 288 CG TYR A 17 4.303 -14.561 -0.536 1.00 60.24 C ATOM 289 CD1 TYR A 17 5.141 -13.521 -0.160 1.00 21.11 C ATOM 290 CD2 TYR A 17 3.758 -14.539 -1.813 1.00 30.21 C ATOM 291 CE1 TYR A 17 5.426 -12.487 -1.029 1.00 24.25 C ATOM 292 CE2 TYR A 17 4.042 -13.511 -2.689 1.00 3.22 C ATOM 293 CZ TYR A 17 4.876 -12.488 -2.293 1.00 61.34 C ATOM 294 OH TYR A 17 5.151 -11.456 -3.163 1.00 4.51 O ATOM 0 H TYR A 17 2.500 -13.503 2.011 1.00 13.22 H new ATOM 0 HA TYR A 17 1.935 -15.004 0.493 1.00 31.24 H new ATOM 0 HB2 TYR A 17 4.786 -15.792 1.137 1.00 64.25 H new ATOM 0 HB3 TYR A 17 3.890 -16.613 -0.126 1.00 64.25 H new ATOM 0 HD1 TYR A 17 5.577 -13.520 0.828 1.00 21.11 H new ATOM 0 HD2 TYR A 17 3.102 -15.338 -2.125 1.00 30.21 H new ATOM 0 HE1 TYR A 17 6.076 -11.682 -0.720 1.00 24.25 H new ATOM 0 HE2 TYR A 17 3.613 -13.508 -3.680 1.00 3.22 H new ATOM 0 HH TYR A 17 4.686 -11.611 -4.012 1.00 4.51 H new ATOM 304 N GLY A 18 0.903 -16.628 2.291 1.00 3.53 N ATOM 305 CA GLY A 18 0.196 -17.803 2.743 1.00 34.42 C ATOM 306 C GLY A 18 -0.941 -18.144 1.808 1.00 1.52 C ATOM 307 O GLY A 18 -0.728 -18.942 0.873 1.00 74.51 O ATOM 308 OXT GLY A 18 -2.038 -17.571 1.971 1.00 0.00 O ATOM 0 H GLY A 18 0.419 -15.747 2.462 1.00 3.53 H new ATOM 0 HA2 GLY A 18 0.885 -18.645 2.805 1.00 34.42 H new ATOM 0 HA3 GLY A 18 -0.192 -17.634 3.747 1.00 34.42 H new TER 312 GLY A 18