USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 ARG N :NH3+ 143:sc= -0.0931 (180deg=-0.165) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= -0.0123 (180deg=-0.137) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.739 0.372 -0.500 1.00 33.32 N ATOM 2 CA ARG A 1 1.628 1.343 -1.126 1.00 72.41 C ATOM 3 C ARG A 1 2.044 0.879 -2.519 1.00 3.10 C ATOM 4 O ARG A 1 3.191 1.060 -2.928 1.00 35.24 O ATOM 5 CB ARG A 1 2.868 1.564 -0.259 1.00 2.05 C ATOM 6 CG ARG A 1 2.590 2.350 1.012 1.00 22.04 C ATOM 7 CD ARG A 1 2.144 3.770 0.703 1.00 52.34 C ATOM 8 NE ARG A 1 2.047 4.589 1.908 1.00 31.23 N ATOM 9 CZ ARG A 1 1.093 4.443 2.821 1.00 71.30 C ATOM 10 NH1 ARG A 1 0.159 3.514 2.666 1.00 1.30 N ATOM 11 NH2 ARG A 1 1.072 5.226 3.892 1.00 51.13 N ATOM 0 H1 ARG A 1 0.947 0.316 0.517 1.00 33.32 H new ATOM 0 H2 ARG A 1 -0.249 0.668 -0.636 1.00 33.32 H new ATOM 0 H3 ARG A 1 0.884 -0.562 -0.934 1.00 33.32 H new ATOM 0 HA ARG A 1 1.088 2.285 -1.221 1.00 72.41 H new ATOM 0 HB2 ARG A 1 3.292 0.596 0.008 1.00 2.05 H new ATOM 0 HB3 ARG A 1 3.621 2.091 -0.845 1.00 2.05 H new ATOM 0 HG2 ARG A 1 1.819 1.844 1.593 1.00 22.04 H new ATOM 0 HG3 ARG A 1 3.488 2.376 1.629 1.00 22.04 H new ATOM 0 HD2 ARG A 1 2.849 4.228 0.009 1.00 52.34 H new ATOM 0 HD3 ARG A 1 1.176 3.745 0.203 1.00 52.34 H new ATOM 0 HE ARG A 1 2.750 5.313 2.057 1.00 31.23 H new ATOM 0 HH11 ARG A 1 0.172 2.910 1.844 1.00 1.30 H new ATOM 0 HH12 ARG A 1 -0.572 3.404 3.368 1.00 1.30 H new ATOM 0 HH21 ARG A 1 1.789 5.941 4.015 1.00 51.13 H new ATOM 0 HH22 ARG A 1 0.339 5.113 4.592 1.00 51.13 H new ATOM 25 N GLY A 2 1.104 0.280 -3.243 1.00 62.35 N ATOM 26 CA GLY A 2 1.393 -0.201 -4.582 1.00 21.00 C ATOM 27 C GLY A 2 1.816 0.913 -5.519 1.00 72.33 C ATOM 28 O GLY A 2 1.512 2.083 -5.283 1.00 35.43 O ATOM 0 H GLY A 2 0.148 0.119 -2.927 1.00 62.35 H new ATOM 0 HA2 GLY A 2 2.183 -0.950 -4.533 1.00 21.00 H new ATOM 0 HA3 GLY A 2 0.510 -0.696 -4.986 1.00 21.00 H new ATOM 32 N LEU A 3 2.520 0.551 -6.586 1.00 23.43 N ATOM 33 CA LEU A 3 2.988 1.529 -7.562 1.00 74.41 C ATOM 34 C LEU A 3 1.886 1.871 -8.560 1.00 11.01 C ATOM 35 O LEU A 3 2.042 1.672 -9.765 1.00 3.52 O ATOM 36 CB LEU A 3 4.214 0.993 -8.303 1.00 71.11 C ATOM 37 CG LEU A 3 5.225 2.040 -8.773 1.00 33.22 C ATOM 38 CD1 LEU A 3 4.529 3.135 -9.567 1.00 21.25 C ATOM 39 CD2 LEU A 3 5.971 2.631 -7.586 1.00 31.04 C ATOM 0 H LEU A 3 2.779 -0.413 -6.797 1.00 23.43 H new ATOM 0 HA LEU A 3 3.264 2.438 -7.026 1.00 74.41 H new ATOM 0 HB2 LEU A 3 4.728 0.288 -7.650 1.00 71.11 H new ATOM 0 HB3 LEU A 3 3.872 0.432 -9.172 1.00 71.11 H new ATOM 0 HG LEU A 3 5.949 1.552 -9.425 1.00 33.22 H new ATOM 0 HD11 LEU A 3 5.264 3.871 -9.893 1.00 21.25 H new ATOM 0 HD12 LEU A 3 4.041 2.698 -10.438 1.00 21.25 H new ATOM 0 HD13 LEU A 3 3.783 3.621 -8.939 1.00 21.25 H new ATOM 0 HD21 LEU A 3 6.686 3.374 -7.939 1.00 31.04 H new ATOM 0 HD22 LEU A 3 5.260 3.105 -6.909 1.00 31.04 H new ATOM 0 HD23 LEU A 3 6.502 1.838 -7.059 1.00 31.04 H new ATOM 51 N ARG A 4 0.773 2.388 -8.050 1.00 52.21 N ATOM 52 CA ARG A 4 -0.355 2.759 -8.897 1.00 4.54 C ATOM 53 C ARG A 4 -0.639 4.255 -8.798 1.00 15.34 C ATOM 54 O ARG A 4 -1.113 4.872 -9.752 1.00 63.44 O ATOM 55 CB ARG A 4 -1.600 1.965 -8.501 1.00 35.13 C ATOM 56 CG ARG A 4 -2.690 1.972 -9.561 1.00 25.41 C ATOM 57 CD ARG A 4 -3.992 1.396 -9.026 1.00 5.32 C ATOM 58 NE ARG A 4 -4.553 2.216 -7.956 1.00 13.33 N ATOM 59 CZ ARG A 4 -5.569 1.832 -7.191 1.00 74.34 C ATOM 60 NH1 ARG A 4 -6.132 0.646 -7.378 1.00 62.40 N ATOM 61 NH2 ARG A 4 -6.025 2.634 -6.238 1.00 4.13 N ATOM 0 H ARG A 4 0.628 2.560 -7.055 1.00 52.21 H new ATOM 0 HA ARG A 4 -0.096 2.523 -9.929 1.00 4.54 H new ATOM 0 HB2 ARG A 4 -1.313 0.934 -8.294 1.00 35.13 H new ATOM 0 HB3 ARG A 4 -2.003 2.375 -7.575 1.00 35.13 H new ATOM 0 HG2 ARG A 4 -2.857 2.992 -9.906 1.00 25.41 H new ATOM 0 HG3 ARG A 4 -2.363 1.393 -10.425 1.00 25.41 H new ATOM 0 HD2 ARG A 4 -4.714 1.316 -9.838 1.00 5.32 H new ATOM 0 HD3 ARG A 4 -3.817 0.386 -8.655 1.00 5.32 H new ATOM 0 HE ARG A 4 -4.142 3.134 -7.787 1.00 13.33 H new ATOM 0 HH11 ARG A 4 -5.785 0.027 -8.110 1.00 62.40 H new ATOM 0 HH12 ARG A 4 -6.912 0.353 -6.789 1.00 62.40 H new ATOM 0 HH21 ARG A 4 -5.596 3.547 -6.091 1.00 4.13 H new ATOM 0 HH22 ARG A 4 -6.805 2.337 -5.652 1.00 4.13 H new ATOM 75 N ARG A 5 -0.349 4.832 -7.636 1.00 44.11 N ATOM 76 CA ARG A 5 -0.575 6.255 -7.412 1.00 31.32 C ATOM 77 C ARG A 5 0.747 6.993 -7.225 1.00 63.02 C ATOM 78 O ARG A 5 0.845 8.191 -7.493 1.00 12.31 O ATOM 79 CB ARG A 5 -1.466 6.464 -6.186 1.00 23.03 C ATOM 80 CG ARG A 5 -2.936 6.179 -6.445 1.00 41.01 C ATOM 81 CD ARG A 5 -3.692 7.446 -6.815 1.00 31.45 C ATOM 82 NE ARG A 5 -3.668 8.431 -5.737 1.00 54.21 N ATOM 83 CZ ARG A 5 -4.434 8.355 -4.654 1.00 70.32 C ATOM 84 NH1 ARG A 5 -5.279 7.344 -4.506 1.00 23.35 N ATOM 85 NH2 ARG A 5 -4.355 9.291 -3.717 1.00 31.30 N ATOM 0 H ARG A 5 0.043 4.336 -6.835 1.00 44.11 H new ATOM 0 HA ARG A 5 -1.076 6.661 -8.291 1.00 31.32 H new ATOM 0 HB2 ARG A 5 -1.116 5.820 -5.379 1.00 23.03 H new ATOM 0 HB3 ARG A 5 -1.359 7.493 -5.841 1.00 23.03 H new ATOM 0 HG2 ARG A 5 -3.030 5.450 -7.250 1.00 41.01 H new ATOM 0 HG3 ARG A 5 -3.383 5.733 -5.557 1.00 41.01 H new ATOM 0 HD2 ARG A 5 -3.254 7.881 -7.713 1.00 31.45 H new ATOM 0 HD3 ARG A 5 -4.725 7.195 -7.054 1.00 31.45 H new ATOM 0 HE ARG A 5 -3.028 9.221 -5.820 1.00 54.21 H new ATOM 0 HH11 ARG A 5 -5.342 6.623 -5.224 1.00 23.35 H new ATOM 0 HH12 ARG A 5 -5.866 7.288 -3.674 1.00 23.35 H new ATOM 0 HH21 ARG A 5 -3.706 10.070 -3.828 1.00 31.30 H new ATOM 0 HH22 ARG A 5 -4.944 9.232 -2.886 1.00 31.30 H new ATOM 99 N LEU A 6 1.762 6.270 -6.764 1.00 42.43 N ATOM 100 CA LEU A 6 3.079 6.856 -6.541 1.00 44.31 C ATOM 101 C LEU A 6 3.832 7.022 -7.858 1.00 20.55 C ATOM 102 O LEU A 6 4.700 7.884 -7.984 1.00 50.11 O ATOM 103 CB LEU A 6 3.892 5.984 -5.582 1.00 55.02 C ATOM 104 CG LEU A 6 4.152 6.574 -4.196 1.00 34.45 C ATOM 105 CD1 LEU A 6 5.134 7.731 -4.283 1.00 51.34 C ATOM 106 CD2 LEU A 6 2.847 7.026 -3.555 1.00 64.20 C ATOM 0 H LEU A 6 1.698 5.278 -6.538 1.00 42.43 H new ATOM 0 HA LEU A 6 2.940 7.842 -6.097 1.00 44.31 H new ATOM 0 HB2 LEU A 6 3.373 5.033 -5.459 1.00 55.02 H new ATOM 0 HB3 LEU A 6 4.853 5.765 -6.048 1.00 55.02 H new ATOM 0 HG LEU A 6 4.592 5.798 -3.569 1.00 34.45 H new ATOM 0 HD11 LEU A 6 5.306 8.138 -3.287 1.00 51.34 H new ATOM 0 HD12 LEU A 6 6.077 7.377 -4.699 1.00 51.34 H new ATOM 0 HD13 LEU A 6 4.723 8.509 -4.926 1.00 51.34 H new ATOM 0 HD21 LEU A 6 3.051 7.443 -2.569 1.00 64.20 H new ATOM 0 HD22 LEU A 6 2.378 7.786 -4.181 1.00 64.20 H new ATOM 0 HD23 LEU A 6 2.176 6.173 -3.456 1.00 64.20 H new ATOM 118 N GLY A 7 3.491 6.189 -8.837 1.00 2.12 N ATOM 119 CA GLY A 7 4.143 6.261 -10.132 1.00 33.34 C ATOM 120 C GLY A 7 4.084 7.650 -10.734 1.00 41.41 C ATOM 121 O GLY A 7 5.047 8.108 -11.350 1.00 12.53 O ATOM 0 H GLY A 7 2.776 5.466 -8.757 1.00 2.12 H new ATOM 0 HA2 GLY A 7 5.185 5.957 -10.028 1.00 33.34 H new ATOM 0 HA3 GLY A 7 3.671 5.553 -10.813 1.00 33.34 H new ATOM 125 N ARG A 8 2.951 8.323 -10.558 1.00 61.43 N ATOM 126 CA ARG A 8 2.770 9.667 -11.092 1.00 12.10 C ATOM 127 C ARG A 8 3.483 10.698 -10.222 1.00 13.11 C ATOM 128 O ARG A 8 3.865 11.769 -10.695 1.00 72.42 O ATOM 129 CB ARG A 8 1.281 10.005 -11.186 1.00 12.25 C ATOM 130 CG ARG A 8 0.528 9.807 -9.880 1.00 60.10 C ATOM 131 CD ARG A 8 -0.862 10.421 -9.940 1.00 30.43 C ATOM 132 NE ARG A 8 -0.813 11.872 -10.098 1.00 73.44 N ATOM 133 CZ ARG A 8 -1.840 12.599 -10.525 1.00 2.13 C ATOM 134 NH1 ARG A 8 -2.989 12.014 -10.833 1.00 22.21 N ATOM 135 NH2 ARG A 8 -1.718 13.915 -10.643 1.00 51.11 N ATOM 0 H ARG A 8 2.145 7.959 -10.050 1.00 61.43 H new ATOM 0 HA ARG A 8 3.206 9.696 -12.091 1.00 12.10 H new ATOM 0 HB2 ARG A 8 1.172 11.042 -11.505 1.00 12.25 H new ATOM 0 HB3 ARG A 8 0.824 9.384 -11.957 1.00 12.25 H new ATOM 0 HG2 ARG A 8 0.447 8.742 -9.663 1.00 60.10 H new ATOM 0 HG3 ARG A 8 1.091 10.257 -9.062 1.00 60.10 H new ATOM 0 HD2 ARG A 8 -1.416 9.984 -10.771 1.00 30.43 H new ATOM 0 HD3 ARG A 8 -1.407 10.174 -9.029 1.00 30.43 H new ATOM 0 HE ARG A 8 0.056 12.353 -9.868 1.00 73.44 H new ATOM 0 HH11 ARG A 8 -3.087 11.003 -10.742 1.00 22.21 H new ATOM 0 HH12 ARG A 8 -3.775 12.575 -11.160 1.00 22.21 H new ATOM 0 HH21 ARG A 8 -0.836 14.369 -10.406 1.00 51.11 H new ATOM 0 HH22 ARG A 8 -2.506 14.473 -10.971 1.00 51.11 H new ATOM 149 N LYS A 9 3.658 10.369 -8.947 1.00 23.42 N ATOM 150 CA LYS A 9 4.326 11.264 -8.009 1.00 54.14 C ATOM 151 C LYS A 9 5.841 11.174 -8.156 1.00 22.44 C ATOM 152 O LYS A 9 6.562 12.123 -7.846 1.00 14.12 O ATOM 153 CB LYS A 9 3.920 10.926 -6.573 1.00 1.51 C ATOM 154 CG LYS A 9 4.730 11.666 -5.522 1.00 64.14 C ATOM 155 CD LYS A 9 4.026 11.671 -4.176 1.00 71.31 C ATOM 156 CE LYS A 9 4.997 11.954 -3.040 1.00 53.30 C ATOM 157 NZ LYS A 9 4.287 12.291 -1.775 1.00 51.41 N ATOM 0 H LYS A 9 3.346 9.488 -8.539 1.00 23.42 H new ATOM 0 HA LYS A 9 4.017 12.284 -8.236 1.00 54.14 H new ATOM 0 HB2 LYS A 9 2.864 11.161 -6.438 1.00 1.51 H new ATOM 0 HB3 LYS A 9 4.030 9.853 -6.416 1.00 1.51 H new ATOM 0 HG2 LYS A 9 5.709 11.198 -5.420 1.00 64.14 H new ATOM 0 HG3 LYS A 9 4.900 12.692 -5.848 1.00 64.14 H new ATOM 0 HD2 LYS A 9 3.238 12.424 -4.179 1.00 71.31 H new ATOM 0 HD3 LYS A 9 3.544 10.707 -4.013 1.00 71.31 H new ATOM 0 HE2 LYS A 9 5.632 11.083 -2.879 1.00 53.30 H new ATOM 0 HE3 LYS A 9 5.653 12.779 -3.319 1.00 53.30 H new ATOM 0 HZ1 LYS A 9 4.983 12.477 -1.025 1.00 51.41 H new ATOM 0 HZ2 LYS A 9 3.701 13.137 -1.921 1.00 51.41 H new ATOM 0 HZ3 LYS A 9 3.681 11.494 -1.494 1.00 51.41 H new ATOM 171 N ILE A 10 6.318 10.028 -8.630 1.00 71.21 N ATOM 172 CA ILE A 10 7.748 9.816 -8.820 1.00 35.35 C ATOM 173 C ILE A 10 8.132 9.941 -10.290 1.00 11.22 C ATOM 174 O ILE A 10 8.863 10.853 -10.675 1.00 63.30 O ATOM 175 CB ILE A 10 8.185 8.432 -8.302 1.00 52.45 C ATOM 176 CG1 ILE A 10 7.693 8.221 -6.869 1.00 72.42 C ATOM 177 CG2 ILE A 10 9.698 8.294 -8.375 1.00 1.13 C ATOM 178 CD1 ILE A 10 7.962 6.830 -6.337 1.00 53.33 C ATOM 0 H ILE A 10 5.735 9.232 -8.890 1.00 71.21 H new ATOM 0 HA ILE A 10 8.261 10.588 -8.247 1.00 35.35 H new ATOM 0 HB ILE A 10 7.739 7.665 -8.935 1.00 52.45 H new ATOM 0 HG12 ILE A 10 8.174 8.950 -6.217 1.00 72.42 H new ATOM 0 HG13 ILE A 10 6.621 8.416 -6.829 1.00 72.42 H new ATOM 0 HG21 ILE A 10 9.992 7.311 -8.006 1.00 1.13 H new ATOM 0 HG22 ILE A 10 10.024 8.406 -9.409 1.00 1.13 H new ATOM 0 HG23 ILE A 10 10.164 9.066 -7.762 1.00 1.13 H new ATOM 0 HD11 ILE A 10 7.587 6.752 -5.317 1.00 53.33 H new ATOM 0 HD12 ILE A 10 7.458 6.096 -6.966 1.00 53.33 H new ATOM 0 HD13 ILE A 10 9.035 6.639 -6.345 1.00 53.33 H new ATOM 190 N ALA A 11 7.632 9.020 -11.107 1.00 40.11 N ATOM 191 CA ALA A 11 7.920 9.030 -12.536 1.00 74.30 C ATOM 192 C ALA A 11 7.130 7.946 -13.262 1.00 64.42 C ATOM 193 O ALA A 11 7.308 6.755 -13.003 1.00 24.00 O ATOM 194 CB ALA A 11 9.411 8.849 -12.775 1.00 43.13 C ATOM 0 H ALA A 11 7.026 8.258 -10.804 1.00 40.11 H new ATOM 0 HA ALA A 11 7.614 9.996 -12.937 1.00 74.30 H new ATOM 0 HB1 ALA A 11 9.612 8.858 -13.846 1.00 43.13 H new ATOM 0 HB2 ALA A 11 9.957 9.662 -12.296 1.00 43.13 H new ATOM 0 HB3 ALA A 11 9.734 7.897 -12.354 1.00 43.13 H new ATOM 200 N HIS A 12 6.257 8.365 -14.172 1.00 41.13 N ATOM 201 CA HIS A 12 5.440 7.429 -14.936 1.00 71.02 C ATOM 202 C HIS A 12 6.308 6.359 -15.592 1.00 3.34 C ATOM 203 O HIS A 12 7.014 6.628 -16.563 1.00 21.32 O ATOM 204 CB HIS A 12 4.636 8.174 -16.003 1.00 31.55 C ATOM 205 CG HIS A 12 3.721 7.287 -16.790 1.00 53.31 C ATOM 206 ND1 HIS A 12 2.558 6.756 -16.273 1.00 23.04 N ATOM 207 CD2 HIS A 12 3.801 6.841 -18.065 1.00 45.25 C ATOM 208 CE1 HIS A 12 1.964 6.020 -17.195 1.00 25.10 C ATOM 209 NE2 HIS A 12 2.698 6.055 -18.293 1.00 4.54 N ATOM 0 H HIS A 12 6.097 9.347 -14.398 1.00 41.13 H new ATOM 0 HA HIS A 12 4.751 6.941 -14.247 1.00 71.02 H new ATOM 0 HB2 HIS A 12 4.047 8.956 -15.523 1.00 31.55 H new ATOM 0 HB3 HIS A 12 5.326 8.669 -16.687 1.00 31.55 H new ATOM 0 HD2 HIS A 12 4.587 7.062 -18.772 1.00 45.25 H new ATOM 0 HE1 HIS A 12 1.036 5.481 -17.072 1.00 25.10 H new ATOM 0 HE2 HIS A 12 2.481 5.576 -19.167 1.00 4.54 H new ATOM 217 N GLY A 13 6.251 5.145 -15.052 1.00 43.14 N ATOM 218 CA GLY A 13 7.038 4.054 -15.597 1.00 72.11 C ATOM 219 C GLY A 13 8.320 3.821 -14.823 1.00 61.31 C ATOM 220 O GLY A 13 9.284 3.271 -15.356 1.00 22.12 O ATOM 0 H GLY A 13 5.674 4.898 -14.248 1.00 43.14 H new ATOM 0 HA2 GLY A 13 6.442 3.141 -15.590 1.00 72.11 H new ATOM 0 HA3 GLY A 13 7.280 4.269 -16.638 1.00 72.11 H new ATOM 224 N VAL A 14 8.333 4.241 -13.562 1.00 42.21 N ATOM 225 CA VAL A 14 9.507 4.076 -12.713 1.00 60.33 C ATOM 226 C VAL A 14 9.382 2.834 -11.838 1.00 34.11 C ATOM 227 O VAL A 14 9.924 2.781 -10.734 1.00 1.10 O ATOM 228 CB VAL A 14 9.726 5.306 -11.812 1.00 71.42 C ATOM 229 CG1 VAL A 14 8.678 5.354 -10.711 1.00 55.42 C ATOM 230 CG2 VAL A 14 11.129 5.292 -11.224 1.00 34.42 C ATOM 0 H VAL A 14 7.544 4.698 -13.106 1.00 42.21 H new ATOM 0 HA VAL A 14 10.364 3.964 -13.377 1.00 60.33 H new ATOM 0 HB VAL A 14 9.621 6.204 -12.420 1.00 71.42 H new ATOM 0 HG11 VAL A 14 8.848 6.229 -10.084 1.00 55.42 H new ATOM 0 HG12 VAL A 14 7.685 5.414 -11.156 1.00 55.42 H new ATOM 0 HG13 VAL A 14 8.748 4.453 -10.102 1.00 55.42 H new ATOM 0 HG21 VAL A 14 11.267 6.168 -10.590 1.00 34.42 H new ATOM 0 HG22 VAL A 14 11.265 4.389 -10.629 1.00 34.42 H new ATOM 0 HG23 VAL A 14 11.862 5.309 -12.031 1.00 34.42 H new ATOM 240 N LYS A 15 8.663 1.835 -12.338 1.00 33.41 N ATOM 241 CA LYS A 15 8.466 0.590 -11.603 1.00 42.44 C ATOM 242 C LYS A 15 9.799 0.025 -11.124 1.00 4.41 C ATOM 243 O LYS A 15 9.866 -0.648 -10.095 1.00 44.22 O ATOM 244 CB LYS A 15 7.751 -0.438 -12.483 1.00 42.30 C ATOM 245 CG LYS A 15 8.532 -0.821 -13.728 1.00 23.20 C ATOM 246 CD LYS A 15 7.678 -1.620 -14.698 1.00 42.12 C ATOM 247 CE LYS A 15 6.737 -0.720 -15.484 1.00 12.45 C ATOM 248 NZ LYS A 15 7.358 -0.235 -16.747 1.00 4.20 N ATOM 0 H LYS A 15 8.207 1.863 -13.250 1.00 33.41 H new ATOM 0 HA LYS A 15 7.848 0.805 -10.731 1.00 42.44 H new ATOM 0 HB2 LYS A 15 7.558 -1.335 -11.895 1.00 42.30 H new ATOM 0 HB3 LYS A 15 6.782 -0.037 -12.781 1.00 42.30 H new ATOM 0 HG2 LYS A 15 8.898 0.080 -14.221 1.00 23.20 H new ATOM 0 HG3 LYS A 15 9.407 -1.406 -13.444 1.00 23.20 H new ATOM 0 HD2 LYS A 15 8.322 -2.165 -15.388 1.00 42.12 H new ATOM 0 HD3 LYS A 15 7.099 -2.362 -14.148 1.00 42.12 H new ATOM 0 HE2 LYS A 15 5.822 -1.265 -15.715 1.00 12.45 H new ATOM 0 HE3 LYS A 15 6.452 0.133 -14.868 1.00 12.45 H new ATOM 0 HZ1 LYS A 15 6.685 0.375 -17.253 1.00 4.20 H new ATOM 0 HZ2 LYS A 15 8.217 0.307 -16.525 1.00 4.20 H new ATOM 0 HZ3 LYS A 15 7.607 -1.048 -17.346 1.00 4.20 H new ATOM 262 N LYS A 16 10.859 0.304 -11.875 1.00 5.42 N ATOM 263 CA LYS A 16 12.192 -0.173 -11.526 1.00 21.33 C ATOM 264 C LYS A 16 12.794 0.666 -10.404 1.00 4.34 C ATOM 265 O LYS A 16 12.106 1.478 -9.785 1.00 1.41 O ATOM 266 CB LYS A 16 13.107 -0.136 -12.752 1.00 30.41 C ATOM 267 CG LYS A 16 12.473 -0.723 -14.001 1.00 42.15 C ATOM 268 CD LYS A 16 13.525 -1.223 -14.978 1.00 14.11 C ATOM 269 CE LYS A 16 14.430 -0.095 -15.448 1.00 2.23 C ATOM 270 NZ LYS A 16 13.680 0.935 -16.219 1.00 35.52 N ATOM 0 H LYS A 16 10.821 0.859 -12.730 1.00 5.42 H new ATOM 0 HA LYS A 16 12.102 -1.202 -11.178 1.00 21.33 H new ATOM 0 HB2 LYS A 16 13.393 0.897 -12.951 1.00 30.41 H new ATOM 0 HB3 LYS A 16 14.023 -0.683 -12.528 1.00 30.41 H new ATOM 0 HG2 LYS A 16 11.813 -1.545 -13.723 1.00 42.15 H new ATOM 0 HG3 LYS A 16 11.855 0.032 -14.486 1.00 42.15 H new ATOM 0 HD2 LYS A 16 14.125 -1.998 -14.502 1.00 14.11 H new ATOM 0 HD3 LYS A 16 13.036 -1.681 -15.838 1.00 14.11 H new ATOM 0 HE2 LYS A 16 14.905 0.372 -14.586 1.00 2.23 H new ATOM 0 HE3 LYS A 16 15.227 -0.504 -16.069 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 14.352 1.583 -16.677 1.00 35.52 H new ATOM 0 HZ2 LYS A 16 13.098 0.470 -16.945 1.00 35.52 H new ATOM 0 HZ3 LYS A 16 13.066 1.472 -15.574 1.00 35.52 H new ATOM 284 N TYR A 17 14.082 0.466 -10.147 1.00 43.23 N ATOM 285 CA TYR A 17 14.777 1.204 -9.099 1.00 54.40 C ATOM 286 C TYR A 17 14.589 2.708 -9.276 1.00 1.11 C ATOM 287 O TYR A 17 14.614 3.467 -8.308 1.00 20.43 O ATOM 288 CB TYR A 17 16.267 0.861 -9.106 1.00 21.21 C ATOM 289 CG TYR A 17 17.021 1.461 -10.271 1.00 24.51 C ATOM 290 CD1 TYR A 17 17.156 0.767 -11.467 1.00 63.14 C ATOM 291 CD2 TYR A 17 17.600 2.720 -10.175 1.00 61.02 C ATOM 292 CE1 TYR A 17 17.845 1.310 -12.534 1.00 42.44 C ATOM 293 CE2 TYR A 17 18.289 3.272 -11.238 1.00 24.15 C ATOM 294 CZ TYR A 17 18.409 2.563 -12.415 1.00 4.32 C ATOM 295 OH TYR A 17 19.097 3.109 -13.475 1.00 14.12 O ATOM 0 H TYR A 17 14.666 -0.202 -10.651 1.00 43.23 H new ATOM 0 HA TYR A 17 14.349 0.912 -8.140 1.00 54.40 H new ATOM 0 HB2 TYR A 17 16.716 1.209 -8.176 1.00 21.21 H new ATOM 0 HB3 TYR A 17 16.382 -0.223 -9.129 1.00 21.21 H new ATOM 0 HD1 TYR A 17 16.715 -0.214 -11.564 1.00 63.14 H new ATOM 0 HD2 TYR A 17 17.510 3.277 -9.254 1.00 61.02 H new ATOM 0 HE1 TYR A 17 17.942 0.756 -13.456 1.00 42.44 H new ATOM 0 HE2 TYR A 17 18.731 4.253 -11.148 1.00 24.15 H new ATOM 0 HH TYR A 17 19.430 3.997 -13.227 1.00 14.12 H new ATOM 305 N GLY A 18 14.400 3.132 -10.522 1.00 64.01 N ATOM 306 CA GLY A 18 14.211 4.543 -10.805 1.00 73.41 C ATOM 307 C GLY A 18 15.506 5.327 -10.736 1.00 51.12 C ATOM 308 O GLY A 18 15.568 6.381 -10.104 1.00 52.40 O ATOM 0 H GLY A 18 14.374 2.524 -11.340 1.00 64.01 H new ATOM 0 HA2 GLY A 18 13.774 4.656 -11.797 1.00 73.41 H new ATOM 0 HA3 GLY A 18 13.499 4.961 -10.094 1.00 73.41 H new TER 312 GLY A 18