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+ -116:sc= 0.0671 (180deg=0) USER MOD Single : A 5 SER OG : rot -130:sc= 0.109 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= 1.21 (180deg=1.11) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc=-0.00965 (180deg=-0.248) USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.411 1.423 -1.558 1.00 22.05 N ATOM 2 CA GLY A 1 1.360 0.997 -2.613 1.00 21.14 C ATOM 3 C GLY A 1 0.940 -0.300 -3.272 1.00 52.13 C ATOM 4 O GLY A 1 0.083 -1.015 -2.752 1.00 34.31 O ATOM 0 H1 GLY A 1 -0.032 2.323 -1.832 1.00 22.05 H new ATOM 0 H2 GLY A 1 -0.325 0.698 -1.439 1.00 22.05 H new ATOM 0 H3 GLY A 1 0.922 1.548 -0.661 1.00 22.05 H new ATOM 0 HA2 GLY A 1 1.435 1.779 -3.369 1.00 21.14 H new ATOM 0 HA3 GLY A 1 2.353 0.877 -2.179 1.00 21.14 H new ATOM 10 N GLY A 2 1.552 -0.613 -4.409 1.00 31.45 N ATOM 11 CA GLY A 2 1.190 -1.811 -5.141 1.00 73.24 C ATOM 12 C GLY A 2 2.237 -2.231 -6.158 1.00 62.43 C ATOM 13 O GLY A 2 3.177 -2.949 -5.824 1.00 2.21 O ATOM 0 H GLY A 2 2.293 -0.057 -4.837 1.00 31.45 H new ATOM 0 HA2 GLY A 2 1.031 -2.626 -4.435 1.00 73.24 H new ATOM 0 HA3 GLY A 2 0.242 -1.644 -5.653 1.00 73.24 H new ATOM 17 N LEU A 3 2.089 -1.755 -7.390 1.00 43.20 N ATOM 18 CA LEU A 3 2.919 -2.214 -8.504 1.00 34.52 C ATOM 19 C LEU A 3 4.354 -1.717 -8.363 1.00 74.44 C ATOM 20 O LEU A 3 5.289 -2.501 -8.220 1.00 73.21 O ATOM 21 CB LEU A 3 2.365 -1.714 -9.849 1.00 31.32 C ATOM 22 CG LEU A 3 0.911 -2.077 -10.179 1.00 73.13 C ATOM 23 CD1 LEU A 3 -0.066 -1.209 -9.398 1.00 33.24 C ATOM 24 CD2 LEU A 3 0.668 -1.931 -11.673 1.00 71.10 C ATOM 0 H LEU A 3 1.399 -1.048 -7.645 1.00 43.20 H new ATOM 0 HA LEU A 3 2.904 -3.304 -8.481 1.00 34.52 H new ATOM 0 HB2 LEU A 3 2.457 -0.628 -9.871 1.00 31.32 H new ATOM 0 HB3 LEU A 3 3.001 -2.104 -10.644 1.00 31.32 H new ATOM 0 HG LEU A 3 0.743 -3.114 -9.887 1.00 73.13 H new ATOM 0 HD11 LEU A 3 -1.087 -1.490 -9.654 1.00 33.24 H new ATOM 0 HD12 LEU A 3 0.093 -1.353 -8.329 1.00 33.24 H new ATOM 0 HD13 LEU A 3 0.096 -0.161 -9.651 1.00 33.24 H new ATOM 0 HD21 LEU A 3 -0.366 -2.190 -11.900 1.00 71.10 H new ATOM 0 HD22 LEU A 3 0.858 -0.901 -11.974 1.00 71.10 H new ATOM 0 HD23 LEU A 3 1.337 -2.597 -12.217 1.00 71.10 H new ATOM 36 N ARG A 4 4.513 -0.403 -8.390 1.00 31.10 N ATOM 37 CA ARG A 4 5.834 0.213 -8.339 1.00 75.02 C ATOM 38 C ARG A 4 6.334 0.277 -6.902 1.00 12.51 C ATOM 39 O ARG A 4 7.524 0.439 -6.638 1.00 63.42 O ATOM 40 CB ARG A 4 5.788 1.604 -8.977 1.00 40.52 C ATOM 41 CG ARG A 4 4.881 2.594 -8.257 1.00 43.51 C ATOM 42 CD ARG A 4 4.330 3.643 -9.210 1.00 63.22 C ATOM 43 NE ARG A 4 5.361 4.187 -10.090 1.00 1.10 N ATOM 44 CZ ARG A 4 5.273 5.363 -10.712 1.00 71.40 C ATOM 45 NH1 ARG A 4 4.188 6.117 -10.578 1.00 33.33 N ATOM 46 NH2 ARG A 4 6.269 5.772 -11.486 1.00 10.34 N ATOM 0 H ARG A 4 3.741 0.262 -8.447 1.00 31.10 H new ATOM 0 HA ARG A 4 6.536 -0.397 -8.907 1.00 75.02 H new ATOM 0 HB2 ARG A 4 6.799 2.011 -9.007 1.00 40.52 H new ATOM 0 HB3 ARG A 4 5.453 1.506 -10.010 1.00 40.52 H new ATOM 0 HG2 ARG A 4 4.056 2.058 -7.788 1.00 43.51 H new ATOM 0 HG3 ARG A 4 5.438 3.084 -7.458 1.00 43.51 H new ATOM 0 HD2 ARG A 4 3.536 3.202 -9.813 1.00 63.22 H new ATOM 0 HD3 ARG A 4 3.881 4.453 -8.635 1.00 63.22 H new ATOM 0 HE ARG A 4 6.203 3.631 -10.238 1.00 1.10 H new ATOM 0 HH11 ARG A 4 3.414 5.798 -9.996 1.00 33.33 H new ATOM 0 HH12 ARG A 4 4.129 7.015 -11.057 1.00 33.33 H new ATOM 0 HH21 ARG A 4 7.097 5.188 -11.603 1.00 10.34 H new ATOM 0 HH22 ARG A 4 6.207 6.671 -11.964 1.00 10.34 H new ATOM 60 N SER A 5 5.396 0.157 -5.985 1.00 25.33 N ATOM 61 CA SER A 5 5.679 0.160 -4.560 1.00 14.52 C ATOM 62 C SER A 5 6.152 -1.211 -4.082 1.00 23.40 C ATOM 63 O SER A 5 6.625 -1.337 -2.959 1.00 1.11 O ATOM 64 CB SER A 5 4.434 0.568 -3.789 1.00 43.22 C ATOM 65 OG SER A 5 3.708 1.556 -4.499 1.00 34.52 O ATOM 0 H SER A 5 4.406 0.054 -6.208 1.00 25.33 H new ATOM 0 HA SER A 5 6.479 0.878 -4.377 1.00 14.52 H new ATOM 0 HB2 SER A 5 3.802 -0.304 -3.621 1.00 43.22 H new ATOM 0 HB3 SER A 5 4.716 0.951 -2.808 1.00 43.22 H new ATOM 0 HG SER A 5 3.503 2.305 -3.901 1.00 34.52 H new ATOM 71 N LEU A 6 5.968 -2.225 -4.934 1.00 23.24 N ATOM 72 CA LEU A 6 6.128 -3.643 -4.570 1.00 71.30 C ATOM 73 C LEU A 6 7.296 -3.911 -3.615 1.00 31.42 C ATOM 74 O LEU A 6 7.124 -4.621 -2.626 1.00 3.24 O ATOM 75 CB LEU A 6 6.296 -4.487 -5.836 1.00 20.54 C ATOM 76 CG LEU A 6 6.417 -5.998 -5.607 1.00 34.44 C ATOM 77 CD1 LEU A 6 5.169 -6.540 -4.929 1.00 3.11 C ATOM 78 CD2 LEU A 6 6.658 -6.715 -6.927 1.00 10.30 C ATOM 0 H LEU A 6 5.700 -2.086 -5.908 1.00 23.24 H new ATOM 0 HA LEU A 6 5.221 -3.924 -4.034 1.00 71.30 H new ATOM 0 HB2 LEU A 6 5.444 -4.303 -6.491 1.00 20.54 H new ATOM 0 HB3 LEU A 6 7.185 -4.144 -6.365 1.00 20.54 H new ATOM 0 HG LEU A 6 7.269 -6.179 -4.951 1.00 34.44 H new ATOM 0 HD11 LEU A 6 5.275 -7.614 -4.776 1.00 3.11 H new ATOM 0 HD12 LEU A 6 5.035 -6.047 -3.966 1.00 3.11 H new ATOM 0 HD13 LEU A 6 4.300 -6.348 -5.559 1.00 3.11 H new ATOM 0 HD21 LEU A 6 6.742 -7.787 -6.749 1.00 10.30 H new ATOM 0 HD22 LEU A 6 5.824 -6.524 -7.603 1.00 10.30 H new ATOM 0 HD23 LEU A 6 7.581 -6.349 -7.377 1.00 10.30 H new ATOM 90 N GLY A 7 8.472 -3.361 -3.901 1.00 54.04 N ATOM 91 CA GLY A 7 9.614 -3.550 -3.015 1.00 35.41 C ATOM 92 C GLY A 7 9.306 -3.153 -1.579 1.00 52.04 C ATOM 93 O GLY A 7 9.607 -3.887 -0.635 1.00 50.53 O ATOM 0 H GLY A 7 8.658 -2.790 -4.726 1.00 54.04 H new ATOM 0 HA2 GLY A 7 9.922 -4.595 -3.042 1.00 35.41 H new ATOM 0 HA3 GLY A 7 10.455 -2.960 -3.380 1.00 35.41 H new ATOM 97 N ARG A 8 8.669 -2.005 -1.427 1.00 14.33 N ATOM 98 CA ARG A 8 8.283 -1.487 -0.121 1.00 2.42 C ATOM 99 C ARG A 8 7.077 -2.237 0.434 1.00 14.10 C ATOM 100 O ARG A 8 6.909 -2.347 1.648 1.00 54.34 O ATOM 101 CB ARG A 8 7.963 0.004 -0.226 1.00 2.43 C ATOM 102 CG ARG A 8 9.186 0.874 -0.451 1.00 64.44 C ATOM 103 CD ARG A 8 10.068 0.903 0.784 1.00 41.01 C ATOM 104 NE ARG A 8 9.334 1.395 1.946 1.00 3.14 N ATOM 105 CZ ARG A 8 9.892 2.022 2.979 1.00 62.34 C ATOM 106 NH1 ARG A 8 11.213 2.159 3.054 1.00 5.43 N ATOM 107 NH2 ARG A 8 9.121 2.487 3.952 1.00 70.13 N ATOM 0 H ARG A 8 8.403 -1.403 -2.206 1.00 14.33 H new ATOM 0 HA ARG A 8 9.119 -1.633 0.563 1.00 2.42 H new ATOM 0 HB2 ARG A 8 7.261 0.160 -1.045 1.00 2.43 H new ATOM 0 HB3 ARG A 8 7.462 0.325 0.688 1.00 2.43 H new ATOM 0 HG2 ARG A 8 9.755 0.495 -1.300 1.00 64.44 H new ATOM 0 HG3 ARG A 8 8.874 1.888 -0.703 1.00 64.44 H new ATOM 0 HD2 ARG A 8 10.447 -0.099 0.987 1.00 41.01 H new ATOM 0 HD3 ARG A 8 10.934 1.540 0.601 1.00 41.01 H new ATOM 0 HE ARG A 8 8.325 1.248 1.968 1.00 3.14 H new ATOM 0 HH11 ARG A 8 11.808 1.782 2.316 1.00 5.43 H new ATOM 0 HH12 ARG A 8 11.631 2.641 3.850 1.00 5.43 H new ATOM 0 HH21 ARG A 8 8.110 2.363 3.905 1.00 70.13 H new ATOM 0 HH22 ARG A 8 9.539 2.969 4.748 1.00 70.13 H new ATOM 121 N LYS A 9 6.240 -2.751 -0.461 1.00 61.22 N ATOM 122 CA LYS A 9 5.047 -3.482 -0.057 1.00 55.44 C ATOM 123 C LYS A 9 5.430 -4.841 0.527 1.00 3.44 C ATOM 124 O LYS A 9 4.855 -5.286 1.523 1.00 65.33 O ATOM 125 CB LYS A 9 4.098 -3.647 -1.246 1.00 22.04 C ATOM 126 CG LYS A 9 2.730 -4.185 -0.860 1.00 63.45 C ATOM 127 CD LYS A 9 1.752 -4.108 -2.021 1.00 14.20 C ATOM 128 CE LYS A 9 0.369 -4.588 -1.614 1.00 60.14 C ATOM 129 NZ LYS A 9 -0.617 -4.446 -2.716 1.00 61.12 N ATOM 0 H LYS A 9 6.367 -2.674 -1.470 1.00 61.22 H new ATOM 0 HA LYS A 9 4.530 -2.913 0.716 1.00 55.44 H new ATOM 0 HB2 LYS A 9 3.975 -2.683 -1.739 1.00 22.04 H new ATOM 0 HB3 LYS A 9 4.553 -4.320 -1.973 1.00 22.04 H new ATOM 0 HG2 LYS A 9 2.825 -5.220 -0.531 1.00 63.45 H new ATOM 0 HG3 LYS A 9 2.339 -3.617 -0.016 1.00 63.45 H new ATOM 0 HD2 LYS A 9 1.691 -3.081 -2.380 1.00 14.20 H new ATOM 0 HD3 LYS A 9 2.120 -4.714 -2.849 1.00 14.20 H new ATOM 0 HE2 LYS A 9 0.423 -5.633 -1.309 1.00 60.14 H new ATOM 0 HE3 LYS A 9 0.029 -4.020 -0.748 1.00 60.14 H new ATOM 0 HZ1 LYS A 9 -1.547 -4.785 -2.396 1.00 61.12 H new ATOM 0 HZ2 LYS A 9 -0.689 -3.446 -2.991 1.00 61.12 H new ATOM 0 HZ3 LYS A 9 -0.307 -5.008 -3.534 1.00 61.12 H new ATOM 143 N ILE A 10 6.419 -5.486 -0.087 1.00 61.14 N ATOM 144 CA ILE A 10 6.932 -6.760 0.407 1.00 42.31 C ATOM 145 C ILE A 10 7.662 -6.560 1.729 1.00 10.52 C ATOM 146 O ILE A 10 7.634 -7.428 2.603 1.00 41.20 O ATOM 147 CB ILE A 10 7.883 -7.424 -0.618 1.00 4.41 C ATOM 148 CG1 ILE A 10 7.129 -7.750 -1.908 1.00 61.03 C ATOM 149 CG2 ILE A 10 8.515 -8.688 -0.051 1.00 54.10 C ATOM 150 CD1 ILE A 10 5.932 -8.655 -1.700 1.00 11.23 C ATOM 0 H ILE A 10 6.882 -5.146 -0.930 1.00 61.14 H new ATOM 0 HA ILE A 10 6.079 -7.421 0.560 1.00 42.31 H new ATOM 0 HB ILE A 10 8.682 -6.716 -0.838 1.00 4.41 H new ATOM 0 HG12 ILE A 10 6.795 -6.820 -2.368 1.00 61.03 H new ATOM 0 HG13 ILE A 10 7.815 -8.225 -2.610 1.00 61.03 H new ATOM 0 HG21 ILE A 10 9.177 -9.129 -0.796 1.00 54.10 H new ATOM 0 HG22 ILE A 10 9.088 -8.439 0.842 1.00 54.10 H new ATOM 0 HG23 ILE A 10 7.733 -9.402 0.207 1.00 54.10 H new ATOM 0 HD11 ILE A 10 5.447 -8.843 -2.658 1.00 11.23 H new ATOM 0 HD12 ILE A 10 6.261 -9.600 -1.269 1.00 11.23 H new ATOM 0 HD13 ILE A 10 5.225 -8.174 -1.024 1.00 11.23 H new ATOM 162 N LEU A 11 8.289 -5.394 1.871 1.00 14.32 N ATOM 163 CA LEU A 11 9.002 -5.037 3.093 1.00 50.53 C ATOM 164 C LEU A 11 8.046 -5.055 4.283 1.00 5.01 C ATOM 165 O LEU A 11 8.427 -5.428 5.392 1.00 70.22 O ATOM 166 CB LEU A 11 9.656 -3.654 2.928 1.00 15.43 C ATOM 167 CG LEU A 11 10.636 -3.227 4.030 1.00 40.23 C ATOM 168 CD1 LEU A 11 11.632 -2.218 3.481 1.00 10.53 C ATOM 169 CD2 LEU A 11 9.899 -2.619 5.216 1.00 72.53 C ATOM 0 H LEU A 11 8.317 -4.676 1.147 1.00 14.32 H new ATOM 0 HA LEU A 11 9.788 -5.769 3.281 1.00 50.53 H new ATOM 0 HB2 LEU A 11 10.185 -3.638 1.975 1.00 15.43 H new ATOM 0 HB3 LEU A 11 8.865 -2.907 2.866 1.00 15.43 H new ATOM 0 HG LEU A 11 11.166 -4.117 4.370 1.00 40.23 H new ATOM 0 HD11 LEU A 11 12.322 -1.922 4.271 1.00 10.53 H new ATOM 0 HD12 LEU A 11 12.191 -2.668 2.660 1.00 10.53 H new ATOM 0 HD13 LEU A 11 11.098 -1.340 3.118 1.00 10.53 H new ATOM 0 HD21 LEU A 11 10.619 -2.326 5.980 1.00 72.53 H new ATOM 0 HD22 LEU A 11 9.342 -1.742 4.887 1.00 72.53 H new ATOM 0 HD23 LEU A 11 9.208 -3.353 5.630 1.00 72.53 H new ATOM 181 N ARG A 12 6.801 -4.662 4.038 1.00 44.32 N ATOM 182 CA ARG A 12 5.770 -4.684 5.070 1.00 61.41 C ATOM 183 C ARG A 12 5.457 -6.118 5.502 1.00 60.41 C ATOM 184 O ARG A 12 5.246 -6.380 6.688 1.00 42.45 O ATOM 185 CB ARG A 12 4.495 -4.001 4.567 1.00 14.42 C ATOM 186 CG ARG A 12 3.293 -4.233 5.468 1.00 1.50 C ATOM 187 CD ARG A 12 2.023 -3.643 4.887 1.00 75.33 C ATOM 188 NE ARG A 12 0.834 -4.210 5.519 1.00 32.12 N ATOM 189 CZ ARG A 12 -0.402 -4.066 5.046 1.00 61.53 C ATOM 190 NH1 ARG A 12 -0.632 -3.274 4.007 1.00 32.31 N ATOM 191 NH2 ARG A 12 -1.409 -4.704 5.629 1.00 65.21 N ATOM 0 H ARG A 12 6.480 -4.323 3.131 1.00 44.32 H new ATOM 0 HA ARG A 12 6.149 -4.138 5.934 1.00 61.41 H new ATOM 0 HB2 ARG A 12 4.675 -2.929 4.482 1.00 14.42 H new ATOM 0 HB3 ARG A 12 4.266 -4.367 3.566 1.00 14.42 H new ATOM 0 HG2 ARG A 12 3.157 -5.303 5.622 1.00 1.50 H new ATOM 0 HG3 ARG A 12 3.483 -3.791 6.446 1.00 1.50 H new ATOM 0 HD2 ARG A 12 2.028 -2.561 5.022 1.00 75.33 H new ATOM 0 HD3 ARG A 12 1.991 -3.830 3.814 1.00 75.33 H new ATOM 0 HE ARG A 12 0.959 -4.750 6.376 1.00 32.12 H new ATOM 0 HH11 ARG A 12 0.140 -2.773 3.567 1.00 32.31 H new ATOM 0 HH12 ARG A 12 -1.581 -3.167 3.648 1.00 32.31 H new ATOM 0 HH21 ARG A 12 -1.235 -5.302 6.437 1.00 65.21 H new ATOM 0 HH22 ARG A 12 -2.357 -4.596 5.270 1.00 65.21 H new ATOM 205 N ALA A 13 5.428 -7.029 4.525 1.00 62.53 N ATOM 206 CA ALA A 13 5.117 -8.440 4.764 1.00 0.11 C ATOM 207 C ALA A 13 3.777 -8.598 5.471 1.00 14.43 C ATOM 208 O ALA A 13 3.706 -9.048 6.616 1.00 62.42 O ATOM 209 CB ALA A 13 6.228 -9.110 5.561 1.00 41.14 C ATOM 0 H ALA A 13 5.619 -6.809 3.548 1.00 62.53 H new ATOM 0 HA ALA A 13 5.044 -8.933 3.795 1.00 0.11 H new ATOM 0 HB1 ALA A 13 5.976 -10.157 5.727 1.00 41.14 H new ATOM 0 HB2 ALA A 13 7.164 -9.045 5.006 1.00 41.14 H new ATOM 0 HB3 ALA A 13 6.341 -8.607 6.522 1.00 41.14 H new ATOM 215 N TRP A 14 2.717 -8.211 4.778 1.00 20.42 N ATOM 216 CA TRP A 14 1.372 -8.268 5.330 1.00 22.32 C ATOM 217 C TRP A 14 0.949 -9.711 5.610 1.00 4.40 C ATOM 218 O TRP A 14 0.266 -9.982 6.594 1.00 4.03 O ATOM 219 CB TRP A 14 0.377 -7.581 4.380 1.00 20.50 C ATOM 220 CG TRP A 14 0.158 -8.311 3.082 1.00 2.31 C ATOM 221 CD1 TRP A 14 -0.977 -8.969 2.702 1.00 61.23 C ATOM 222 CD2 TRP A 14 1.095 -8.472 2.004 1.00 10.13 C ATOM 223 NE1 TRP A 14 -0.805 -9.527 1.461 1.00 2.23 N ATOM 224 CE2 TRP A 14 0.456 -9.237 1.011 1.00 61.52 C ATOM 225 CE3 TRP A 14 2.408 -8.045 1.780 1.00 1.24 C ATOM 226 CZ2 TRP A 14 1.086 -9.585 -0.180 1.00 71.21 C ATOM 227 CZ3 TRP A 14 3.028 -8.392 0.596 1.00 21.14 C ATOM 228 CH2 TRP A 14 2.367 -9.155 -0.370 1.00 44.20 C ATOM 0 H TRP A 14 2.763 -7.851 3.825 1.00 20.42 H new ATOM 0 HA TRP A 14 1.371 -7.734 6.280 1.00 22.32 H new ATOM 0 HB2 TRP A 14 -0.580 -7.475 4.890 1.00 20.50 H new ATOM 0 HB3 TRP A 14 0.736 -6.575 4.162 1.00 20.50 H new ATOM 0 HD1 TRP A 14 -1.878 -9.040 3.293 1.00 61.23 H new ATOM 0 HE1 TRP A 14 -1.504 -10.071 0.954 1.00 2.23 H new ATOM 0 HE3 TRP A 14 2.928 -7.454 2.520 1.00 1.24 H new ATOM 0 HZ2 TRP A 14 0.578 -10.175 -0.928 1.00 71.21 H new ATOM 0 HZ3 TRP A 14 4.042 -8.068 0.413 1.00 21.14 H new ATOM 0 HH2 TRP A 14 2.880 -9.410 -1.285 1.00 44.20 H new ATOM 239 N LYS A 15 1.354 -10.629 4.739 1.00 52.22 N ATOM 240 CA LYS A 15 1.067 -12.049 4.929 1.00 72.43 C ATOM 241 C LYS A 15 2.355 -12.860 4.998 1.00 53.12 C ATOM 242 O LYS A 15 2.338 -14.029 5.380 1.00 22.03 O ATOM 243 CB LYS A 15 0.200 -12.590 3.790 1.00 31.02 C ATOM 244 CG LYS A 15 0.846 -12.453 2.420 1.00 41.42 C ATOM 245 CD LYS A 15 0.323 -13.491 1.442 1.00 53.12 C ATOM 246 CE LYS A 15 -1.176 -13.375 1.232 1.00 51.11 C ATOM 247 NZ LYS A 15 -1.685 -14.450 0.343 1.00 52.44 N ATOM 0 H LYS A 15 1.883 -10.416 3.893 1.00 52.22 H new ATOM 0 HA LYS A 15 0.527 -12.147 5.871 1.00 72.43 H new ATOM 0 HB2 LYS A 15 -0.017 -13.642 3.977 1.00 31.02 H new ATOM 0 HB3 LYS A 15 -0.754 -12.063 3.788 1.00 31.02 H new ATOM 0 HG2 LYS A 15 0.655 -11.455 2.027 1.00 41.42 H new ATOM 0 HG3 LYS A 15 1.927 -12.556 2.516 1.00 41.42 H new ATOM 0 HD2 LYS A 15 0.832 -13.376 0.485 1.00 53.12 H new ATOM 0 HD3 LYS A 15 0.561 -14.489 1.812 1.00 53.12 H new ATOM 0 HE2 LYS A 15 -1.685 -13.426 2.195 1.00 51.11 H new ATOM 0 HE3 LYS A 15 -1.410 -12.402 0.799 1.00 51.11 H new ATOM 0 HZ1 LYS A 15 -2.703 -14.582 0.506 1.00 52.44 H new ATOM 0 HZ2 LYS A 15 -1.525 -14.184 -0.650 1.00 52.44 H new ATOM 0 HZ3 LYS A 15 -1.183 -15.337 0.549 1.00 52.44 H new ATOM 261 N LYS A 16 3.462 -12.231 4.595 1.00 22.54 N ATOM 262 CA LYS A 16 4.770 -12.889 4.543 1.00 60.52 C ATOM 263 C LYS A 16 4.745 -14.067 3.557 1.00 52.04 C ATOM 264 O LYS A 16 5.507 -15.022 3.693 1.00 32.23 O ATOM 265 CB LYS A 16 5.186 -13.361 5.945 1.00 5.34 C ATOM 266 CG LYS A 16 6.672 -13.659 6.083 1.00 70.22 C ATOM 267 CD LYS A 16 7.514 -12.438 5.754 1.00 32.32 C ATOM 268 CE LYS A 16 8.991 -12.694 5.989 1.00 74.23 C ATOM 269 NZ LYS A 16 9.288 -12.937 7.425 1.00 45.11 N ATOM 0 H LYS A 16 3.477 -11.256 4.297 1.00 22.54 H new ATOM 0 HA LYS A 16 5.507 -12.168 4.190 1.00 60.52 H new ATOM 0 HB2 LYS A 16 4.910 -12.596 6.671 1.00 5.34 H new ATOM 0 HB3 LYS A 16 4.621 -14.258 6.197 1.00 5.34 H new ATOM 0 HG2 LYS A 16 6.886 -13.987 7.100 1.00 70.22 H new ATOM 0 HG3 LYS A 16 6.943 -14.480 5.419 1.00 70.22 H new ATOM 0 HD2 LYS A 16 7.355 -12.156 4.713 1.00 32.32 H new ATOM 0 HD3 LYS A 16 7.189 -11.596 6.366 1.00 32.32 H new ATOM 0 HE2 LYS A 16 9.308 -13.555 5.401 1.00 74.23 H new ATOM 0 HE3 LYS A 16 9.568 -11.839 5.638 1.00 74.23 H new ATOM 0 HZ1 LYS A 16 10.312 -12.855 7.586 1.00 45.11 H new ATOM 0 HZ2 LYS A 16 8.789 -12.234 8.007 1.00 45.11 H new ATOM 0 HZ3 LYS A 16 8.971 -13.892 7.688 1.00 45.11 H new ATOM 283 N TYR A 17 3.878 -13.959 2.546 1.00 0.12 N ATOM 284 CA TYR A 17 3.693 -15.004 1.534 1.00 1.33 C ATOM 285 C TYR A 17 3.083 -16.269 2.133 1.00 4.10 C ATOM 286 O TYR A 17 3.747 -17.034 2.837 1.00 21.24 O ATOM 287 CB TYR A 17 5.004 -15.327 0.806 1.00 23.25 C ATOM 288 CG TYR A 17 5.372 -14.311 -0.250 1.00 11.54 C ATOM 289 CD1 TYR A 17 4.800 -14.374 -1.512 1.00 72.14 C ATOM 290 CD2 TYR A 17 6.282 -13.295 0.010 1.00 42.24 C ATOM 291 CE1 TYR A 17 5.122 -13.453 -2.487 1.00 73.11 C ATOM 292 CE2 TYR A 17 6.610 -12.368 -0.962 1.00 33.12 C ATOM 293 CZ TYR A 17 6.026 -12.453 -2.210 1.00 1.13 C ATOM 294 OH TYR A 17 6.349 -11.536 -3.184 1.00 55.30 O ATOM 0 H TYR A 17 3.283 -13.142 2.406 1.00 0.12 H new ATOM 0 HA TYR A 17 2.991 -14.610 0.800 1.00 1.33 H new ATOM 0 HB2 TYR A 17 5.811 -15.389 1.537 1.00 23.25 H new ATOM 0 HB3 TYR A 17 4.920 -16.309 0.341 1.00 23.25 H new ATOM 0 HD1 TYR A 17 4.091 -15.157 -1.735 1.00 72.14 H new ATOM 0 HD2 TYR A 17 6.740 -13.228 0.986 1.00 42.24 H new ATOM 0 HE1 TYR A 17 4.666 -13.516 -3.464 1.00 73.11 H new ATOM 0 HE2 TYR A 17 7.319 -11.582 -0.746 1.00 33.12 H new ATOM 0 HH TYR A 17 5.583 -11.411 -3.783 1.00 55.30 H new ATOM 304 N GLY A 18 1.809 -16.480 1.839 1.00 64.10 N ATOM 305 CA GLY A 18 1.096 -17.624 2.360 1.00 34.31 C ATOM 306 C GLY A 18 -0.208 -17.829 1.632 1.00 31.13 C ATOM 307 O GLY A 18 -0.707 -18.971 1.598 1.00 51.31 O ATOM 308 OXT GLY A 18 -0.732 -16.844 1.068 1.00 0.00 O ATOM 0 H GLY A 18 1.252 -15.870 1.241 1.00 64.10 H new ATOM 0 HA2 GLY A 18 1.714 -18.517 2.263 1.00 34.31 H new ATOM 0 HA3 GLY A 18 0.904 -17.483 3.424 1.00 34.31 H new TER 312 GLY A 18