USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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+ -131:sc= -0.58 (180deg=-2.6!) USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 0.00266 (180deg=0.0024) USER MOD Single : A 12 HIS : no HD1:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= -0.0776 (180deg=-0.961) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.154 -1.359 -0.598 1.00 73.01 N ATOM 2 CA ARG A 1 0.403 -0.071 -0.992 1.00 64.04 C ATOM 3 C ARG A 1 -0.553 0.675 -1.918 1.00 62.15 C ATOM 4 O ARG A 1 -1.441 0.075 -2.524 1.00 4.22 O ATOM 5 CB ARG A 1 1.753 -0.266 -1.685 1.00 61.34 C ATOM 6 CG ARG A 1 2.921 -0.389 -0.720 1.00 61.05 C ATOM 7 CD ARG A 1 3.031 -1.797 -0.156 1.00 4.54 C ATOM 8 NE ARG A 1 3.528 -2.747 -1.147 1.00 52.12 N ATOM 9 CZ ARG A 1 3.355 -4.061 -1.057 1.00 12.12 C ATOM 10 NH1 ARG A 1 2.701 -4.577 -0.026 1.00 33.44 N ATOM 11 NH2 ARG A 1 3.836 -4.861 -2.000 1.00 20.04 N ATOM 0 H1 ARG A 1 -0.082 -1.468 0.434 1.00 73.01 H new ATOM 0 H2 ARG A 1 -1.153 -1.407 -0.882 1.00 73.01 H new ATOM 0 H3 ARG A 1 0.375 -2.123 -1.064 1.00 73.01 H new ATOM 0 HA ARG A 1 0.547 0.525 -0.091 1.00 64.04 H new ATOM 0 HB2 ARG A 1 1.708 -1.162 -2.304 1.00 61.34 H new ATOM 0 HB3 ARG A 1 1.933 0.575 -2.355 1.00 61.34 H new ATOM 0 HG2 ARG A 1 3.847 -0.128 -1.232 1.00 61.05 H new ATOM 0 HG3 ARG A 1 2.797 0.323 0.096 1.00 61.05 H new ATOM 0 HD2 ARG A 1 3.698 -1.791 0.706 1.00 4.54 H new ATOM 0 HD3 ARG A 1 2.053 -2.122 0.199 1.00 4.54 H new ATOM 0 HE ARG A 1 4.036 -2.382 -1.953 1.00 52.12 H new ATOM 0 HH11 ARG A 1 2.329 -3.965 0.700 1.00 33.44 H new ATOM 0 HH12 ARG A 1 2.569 -5.586 0.041 1.00 33.44 H new ATOM 0 HH21 ARG A 1 4.339 -4.467 -2.795 1.00 20.04 H new ATOM 0 HH22 ARG A 1 3.703 -5.870 -1.930 1.00 20.04 H new ATOM 25 N ALA A 2 -0.365 1.986 -2.023 1.00 3.41 N ATOM 26 CA ALA A 2 -1.209 2.814 -2.876 1.00 21.23 C ATOM 27 C ALA A 2 -0.400 3.923 -3.538 1.00 43.45 C ATOM 28 O ALA A 2 -0.261 5.017 -2.990 1.00 0.44 O ATOM 29 CB ALA A 2 -2.356 3.404 -2.069 1.00 52.03 C ATOM 0 H ALA A 2 0.365 2.498 -1.528 1.00 3.41 H new ATOM 0 HA ALA A 2 -1.620 2.182 -3.663 1.00 21.23 H new ATOM 0 HB1 ALA A 2 -2.978 4.020 -2.718 1.00 52.03 H new ATOM 0 HB2 ALA A 2 -2.957 2.598 -1.648 1.00 52.03 H new ATOM 0 HB3 ALA A 2 -1.955 4.017 -1.262 1.00 52.03 H new ATOM 35 N LEU A 3 0.133 3.635 -4.721 1.00 2.24 N ATOM 36 CA LEU A 3 0.930 4.609 -5.459 1.00 0.13 C ATOM 37 C LEU A 3 0.507 4.661 -6.923 1.00 54.41 C ATOM 38 O LEU A 3 1.301 5.010 -7.797 1.00 73.20 O ATOM 39 CB LEU A 3 2.417 4.263 -5.358 1.00 35.22 C ATOM 40 CG LEU A 3 2.858 2.986 -6.073 1.00 62.33 C ATOM 41 CD1 LEU A 3 3.962 3.289 -7.075 1.00 12.33 C ATOM 42 CD2 LEU A 3 3.321 1.943 -5.066 1.00 44.13 C ATOM 0 H LEU A 3 0.028 2.735 -5.189 1.00 2.24 H new ATOM 0 HA LEU A 3 0.761 5.590 -5.016 1.00 0.13 H new ATOM 0 HB2 LEU A 3 2.992 5.098 -5.759 1.00 35.22 H new ATOM 0 HB3 LEU A 3 2.678 4.174 -4.304 1.00 35.22 H new ATOM 0 HG LEU A 3 2.003 2.583 -6.616 1.00 62.33 H new ATOM 0 HD11 LEU A 3 4.263 2.368 -7.574 1.00 12.33 H new ATOM 0 HD12 LEU A 3 3.596 4.000 -7.816 1.00 12.33 H new ATOM 0 HD13 LEU A 3 4.819 3.716 -6.554 1.00 12.33 H new ATOM 0 HD21 LEU A 3 3.631 1.041 -5.593 1.00 44.13 H new ATOM 0 HD22 LEU A 3 4.162 2.337 -4.495 1.00 44.13 H new ATOM 0 HD23 LEU A 3 2.502 1.703 -4.388 1.00 44.13 H new ATOM 54 N ARG A 4 -0.750 4.315 -7.183 1.00 62.02 N ATOM 55 CA ARG A 4 -1.279 4.323 -8.542 1.00 11.54 C ATOM 56 C ARG A 4 -1.557 5.750 -9.008 1.00 32.52 C ATOM 57 O ARG A 4 -1.117 6.159 -10.082 1.00 63.11 O ATOM 58 CB ARG A 4 -2.561 3.492 -8.618 1.00 23.45 C ATOM 59 CG ARG A 4 -2.318 2.029 -8.952 1.00 75.12 C ATOM 60 CD ARG A 4 -1.403 1.368 -7.933 1.00 41.54 C ATOM 61 NE ARG A 4 -1.149 -0.034 -8.253 1.00 54.21 N ATOM 62 CZ ARG A 4 -0.356 -0.820 -7.534 1.00 43.42 C ATOM 63 NH1 ARG A 4 0.258 -0.343 -6.460 1.00 2.00 N ATOM 64 NH2 ARG A 4 -0.175 -2.085 -7.889 1.00 70.41 N ATOM 0 H ARG A 4 -1.421 4.026 -6.471 1.00 62.02 H new ATOM 0 HA ARG A 4 -0.529 3.883 -9.200 1.00 11.54 H new ATOM 0 HB2 ARG A 4 -3.083 3.556 -7.663 1.00 23.45 H new ATOM 0 HB3 ARG A 4 -3.220 3.924 -9.371 1.00 23.45 H new ATOM 0 HG2 ARG A 4 -3.270 1.499 -8.985 1.00 75.12 H new ATOM 0 HG3 ARG A 4 -1.875 1.950 -9.945 1.00 75.12 H new ATOM 0 HD2 ARG A 4 -0.457 1.907 -7.892 1.00 41.54 H new ATOM 0 HD3 ARG A 4 -1.853 1.438 -6.943 1.00 41.54 H new ATOM 0 HE ARG A 4 -1.606 -0.431 -9.074 1.00 54.21 H new ATOM 0 HH11 ARG A 4 0.122 0.630 -6.184 1.00 2.00 H new ATOM 0 HH12 ARG A 4 0.867 -0.949 -5.909 1.00 2.00 H new ATOM 0 HH21 ARG A 4 -0.645 -2.455 -8.715 1.00 70.41 H new ATOM 0 HH22 ARG A 4 0.434 -2.688 -7.336 1.00 70.41 H new ATOM 78 N ARG A 5 -2.291 6.500 -8.193 1.00 50.40 N ATOM 79 CA ARG A 5 -2.629 7.880 -8.523 1.00 33.33 C ATOM 80 C ARG A 5 -1.450 8.809 -8.251 1.00 23.31 C ATOM 81 O ARG A 5 -1.259 9.807 -8.947 1.00 24.03 O ATOM 82 CB ARG A 5 -3.847 8.335 -7.717 1.00 12.13 C ATOM 83 CG ARG A 5 -3.652 8.241 -6.212 1.00 61.24 C ATOM 84 CD ARG A 5 -3.224 9.575 -5.621 1.00 63.14 C ATOM 85 NE ARG A 5 -2.502 9.410 -4.363 1.00 22.53 N ATOM 86 CZ ARG A 5 -3.077 9.016 -3.232 1.00 20.40 C ATOM 87 NH1 ARG A 5 -4.375 8.748 -3.203 1.00 31.31 N ATOM 88 NH2 ARG A 5 -2.353 8.889 -2.127 1.00 70.52 N ATOM 0 H ARG A 5 -2.663 6.176 -7.300 1.00 50.40 H new ATOM 0 HA ARG A 5 -2.867 7.925 -9.586 1.00 33.33 H new ATOM 0 HB2 ARG A 5 -4.082 9.366 -7.981 1.00 12.13 H new ATOM 0 HB3 ARG A 5 -4.707 7.729 -8.002 1.00 12.13 H new ATOM 0 HG2 ARG A 5 -4.581 7.916 -5.743 1.00 61.24 H new ATOM 0 HG3 ARG A 5 -2.900 7.485 -5.988 1.00 61.24 H new ATOM 0 HD2 ARG A 5 -2.591 10.102 -6.336 1.00 63.14 H new ATOM 0 HD3 ARG A 5 -4.104 10.197 -5.455 1.00 63.14 H new ATOM 0 HE ARG A 5 -1.501 9.608 -4.352 1.00 22.53 H new ATOM 0 HH11 ARG A 5 -4.935 8.844 -4.050 1.00 31.31 H new ATOM 0 HH12 ARG A 5 -4.814 8.446 -2.333 1.00 31.31 H new ATOM 0 HH21 ARG A 5 -1.354 9.094 -2.145 1.00 70.52 H new ATOM 0 HH22 ARG A 5 -2.796 8.586 -1.259 1.00 70.52 H new ATOM 102 N LEU A 6 -0.662 8.474 -7.235 1.00 41.10 N ATOM 103 CA LEU A 6 0.499 9.278 -6.870 1.00 43.32 C ATOM 104 C LEU A 6 1.575 9.201 -7.949 1.00 5.25 C ATOM 105 O LEU A 6 1.921 10.207 -8.567 1.00 44.20 O ATOM 106 CB LEU A 6 1.069 8.809 -5.531 1.00 21.35 C ATOM 107 CG LEU A 6 2.273 9.590 -5.002 1.00 71.44 C ATOM 108 CD1 LEU A 6 1.973 11.080 -4.977 1.00 51.34 C ATOM 109 CD2 LEU A 6 2.660 9.098 -3.615 1.00 44.42 C ATOM 0 H LEU A 6 -0.806 7.651 -6.650 1.00 41.10 H new ATOM 0 HA LEU A 6 0.177 10.315 -6.777 1.00 43.32 H new ATOM 0 HB2 LEU A 6 0.275 8.855 -4.785 1.00 21.35 H new ATOM 0 HB3 LEU A 6 1.355 7.762 -5.628 1.00 21.35 H new ATOM 0 HG LEU A 6 3.115 9.421 -5.673 1.00 71.44 H new ATOM 0 HD11 LEU A 6 2.841 11.620 -4.598 1.00 51.34 H new ATOM 0 HD12 LEU A 6 1.745 11.422 -5.987 1.00 51.34 H new ATOM 0 HD13 LEU A 6 1.117 11.268 -4.329 1.00 51.34 H new ATOM 0 HD21 LEU A 6 3.518 9.665 -3.254 1.00 44.42 H new ATOM 0 HD22 LEU A 6 1.821 9.236 -2.933 1.00 44.42 H new ATOM 0 HD23 LEU A 6 2.918 8.040 -3.663 1.00 44.42 H new ATOM 121 N ALA A 7 2.099 8.000 -8.170 1.00 4.04 N ATOM 122 CA ALA A 7 3.133 7.791 -9.176 1.00 72.20 C ATOM 123 C ALA A 7 2.673 8.281 -10.545 1.00 21.01 C ATOM 124 O ALA A 7 3.491 8.632 -11.395 1.00 52.55 O ATOM 125 CB ALA A 7 3.516 6.320 -9.241 1.00 72.33 C ATOM 0 H ALA A 7 1.824 7.157 -7.666 1.00 4.04 H new ATOM 0 HA ALA A 7 4.010 8.371 -8.887 1.00 72.20 H new ATOM 0 HB1 ALA A 7 4.289 6.178 -9.996 1.00 72.33 H new ATOM 0 HB2 ALA A 7 3.894 5.999 -8.270 1.00 72.33 H new ATOM 0 HB3 ALA A 7 2.640 5.727 -9.503 1.00 72.33 H new ATOM 131 N ARG A 8 1.360 8.301 -10.751 1.00 4.10 N ATOM 132 CA ARG A 8 0.793 8.746 -12.018 1.00 14.52 C ATOM 133 C ARG A 8 1.174 10.196 -12.305 1.00 32.22 C ATOM 134 O ARG A 8 1.860 10.487 -13.285 1.00 75.42 O ATOM 135 CB ARG A 8 -0.730 8.603 -11.997 1.00 13.10 C ATOM 136 CG ARG A 8 -1.410 9.145 -13.244 1.00 32.12 C ATOM 137 CD ARG A 8 -2.834 8.627 -13.372 1.00 31.43 C ATOM 138 NE ARG A 8 -2.877 7.277 -13.929 1.00 54.53 N ATOM 139 CZ ARG A 8 -3.928 6.472 -13.823 1.00 72.20 C ATOM 140 NH1 ARG A 8 -5.017 6.877 -13.184 1.00 2.41 N ATOM 141 NH2 ARG A 8 -3.892 5.258 -14.357 1.00 64.23 N ATOM 0 H ARG A 8 0.670 8.014 -10.057 1.00 4.10 H new ATOM 0 HA ARG A 8 1.200 8.118 -12.810 1.00 14.52 H new ATOM 0 HB2 ARG A 8 -0.986 7.550 -11.883 1.00 13.10 H new ATOM 0 HB3 ARG A 8 -1.123 9.123 -11.124 1.00 13.10 H new ATOM 0 HG2 ARG A 8 -1.420 10.234 -13.210 1.00 32.12 H new ATOM 0 HG3 ARG A 8 -0.837 8.859 -14.126 1.00 32.12 H new ATOM 0 HD2 ARG A 8 -3.310 8.630 -12.392 1.00 31.43 H new ATOM 0 HD3 ARG A 8 -3.409 9.300 -14.008 1.00 31.43 H new ATOM 0 HE ARG A 8 -2.055 6.934 -14.426 1.00 54.53 H new ATOM 0 HH11 ARG A 8 -5.049 7.809 -12.772 1.00 2.41 H new ATOM 0 HH12 ARG A 8 -5.822 6.256 -13.105 1.00 2.41 H new ATOM 0 HH21 ARG A 8 -3.057 4.942 -14.850 1.00 64.23 H new ATOM 0 HH22 ARG A 8 -4.700 4.641 -14.275 1.00 64.23 H new ATOM 155 N LYS A 9 0.724 11.102 -11.443 1.00 44.13 N ATOM 156 CA LYS A 9 1.018 12.521 -11.602 1.00 50.44 C ATOM 157 C LYS A 9 2.523 12.767 -11.622 1.00 23.31 C ATOM 158 O LYS A 9 3.013 13.617 -12.366 1.00 63.42 O ATOM 159 CB LYS A 9 0.374 13.326 -10.471 1.00 51.43 C ATOM 160 CG LYS A 9 0.648 12.760 -9.089 1.00 61.20 C ATOM 161 CD LYS A 9 0.192 13.712 -7.996 1.00 22.42 C ATOM 162 CE LYS A 9 -1.324 13.830 -7.956 1.00 44.04 C ATOM 163 NZ LYS A 9 -1.951 12.683 -7.244 1.00 73.20 N ATOM 0 H LYS A 9 0.154 10.878 -10.627 1.00 44.13 H new ATOM 0 HA LYS A 9 0.602 12.848 -12.555 1.00 50.44 H new ATOM 0 HB2 LYS A 9 0.739 14.352 -10.513 1.00 51.43 H new ATOM 0 HB3 LYS A 9 -0.703 13.364 -10.632 1.00 51.43 H new ATOM 0 HG2 LYS A 9 0.135 11.805 -8.978 1.00 61.20 H new ATOM 0 HG3 LYS A 9 1.715 12.564 -8.980 1.00 61.20 H new ATOM 0 HD2 LYS A 9 0.556 13.360 -7.031 1.00 22.42 H new ATOM 0 HD3 LYS A 9 0.630 14.696 -8.163 1.00 22.42 H new ATOM 0 HE2 LYS A 9 -1.603 14.761 -7.462 1.00 44.04 H new ATOM 0 HE3 LYS A 9 -1.711 13.881 -8.974 1.00 44.04 H new ATOM 0 HZ1 LYS A 9 -2.982 12.818 -7.209 1.00 73.20 H new ATOM 0 HZ2 LYS A 9 -1.734 11.800 -7.749 1.00 73.20 H new ATOM 0 HZ3 LYS A 9 -1.576 12.629 -6.276 1.00 73.20 H new ATOM 177 N ILE A 10 3.251 12.017 -10.801 1.00 60.00 N ATOM 178 CA ILE A 10 4.700 12.152 -10.727 1.00 5.12 C ATOM 179 C ILE A 10 5.353 11.813 -12.063 1.00 2.43 C ATOM 180 O ILE A 10 6.002 12.658 -12.680 1.00 74.20 O ATOM 181 CB ILE A 10 5.295 11.245 -9.633 1.00 41.41 C ATOM 182 CG1 ILE A 10 4.687 11.586 -8.271 1.00 51.12 C ATOM 183 CG2 ILE A 10 6.809 11.387 -9.593 1.00 64.14 C ATOM 184 CD1 ILE A 10 4.886 10.505 -7.233 1.00 23.53 C ATOM 0 H ILE A 10 2.861 11.310 -10.178 1.00 60.00 H new ATOM 0 HA ILE A 10 4.907 13.193 -10.478 1.00 5.12 H new ATOM 0 HB ILE A 10 5.053 10.209 -9.869 1.00 41.41 H new ATOM 0 HG12 ILE A 10 5.129 12.514 -7.907 1.00 51.12 H new ATOM 0 HG13 ILE A 10 3.619 11.768 -8.394 1.00 51.12 H new ATOM 0 HG21 ILE A 10 7.215 10.740 -8.815 1.00 64.14 H new ATOM 0 HG22 ILE A 10 7.227 11.100 -10.558 1.00 64.14 H new ATOM 0 HG23 ILE A 10 7.072 12.423 -9.377 1.00 64.14 H new ATOM 0 HD11 ILE A 10 4.430 10.815 -6.293 1.00 23.53 H new ATOM 0 HD12 ILE A 10 4.420 9.581 -7.576 1.00 23.53 H new ATOM 0 HD13 ILE A 10 5.952 10.338 -7.081 1.00 23.53 H new ATOM 196 N ALA A 11 5.176 10.572 -12.504 1.00 53.50 N ATOM 197 CA ALA A 11 5.744 10.123 -13.769 1.00 30.13 C ATOM 198 C ALA A 11 5.344 11.050 -14.911 1.00 52.40 C ATOM 199 O ALA A 11 6.191 11.509 -15.678 1.00 63.41 O ATOM 200 CB ALA A 11 5.306 8.696 -14.067 1.00 3.45 C ATOM 0 H ALA A 11 4.644 9.860 -12.004 1.00 53.50 H new ATOM 0 HA ALA A 11 6.830 10.148 -13.680 1.00 30.13 H new ATOM 0 HB1 ALA A 11 5.737 8.373 -15.015 1.00 3.45 H new ATOM 0 HB2 ALA A 11 5.648 8.036 -13.269 1.00 3.45 H new ATOM 0 HB3 ALA A 11 4.219 8.655 -14.131 1.00 3.45 H new ATOM 206 N HIS A 12 4.047 11.323 -15.019 1.00 43.13 N ATOM 207 CA HIS A 12 3.535 12.197 -16.069 1.00 72.41 C ATOM 208 C HIS A 12 4.232 13.553 -16.036 1.00 1.25 C ATOM 209 O HIS A 12 4.811 13.989 -17.030 1.00 53.12 O ATOM 210 CB HIS A 12 2.025 12.382 -15.915 1.00 50.24 C ATOM 211 CG HIS A 12 1.282 12.345 -17.215 1.00 54.31 C ATOM 212 ND1 HIS A 12 -0.028 11.928 -17.321 1.00 54.13 N ATOM 213 CD2 HIS A 12 1.671 12.679 -18.468 1.00 25.43 C ATOM 214 CE1 HIS A 12 -0.412 12.005 -18.583 1.00 64.52 C ATOM 215 NE2 HIS A 12 0.601 12.458 -19.300 1.00 24.45 N ATOM 0 H HIS A 12 3.332 10.952 -14.393 1.00 43.13 H new ATOM 0 HA HIS A 12 3.740 11.727 -17.031 1.00 72.41 H new ATOM 0 HB2 HIS A 12 1.636 11.601 -15.261 1.00 50.24 H new ATOM 0 HB3 HIS A 12 1.832 13.335 -15.423 1.00 50.24 H new ATOM 0 HD2 HIS A 12 2.642 13.050 -18.759 1.00 25.43 H new ATOM 0 HE1 HIS A 12 -1.388 11.742 -18.964 1.00 64.52 H new ATOM 0 HE2 HIS A 12 0.590 12.618 -20.307 1.00 24.45 H new ATOM 223 N ALA A 13 4.172 14.216 -14.885 1.00 71.20 N ATOM 224 CA ALA A 13 4.798 15.522 -14.722 1.00 24.31 C ATOM 225 C ALA A 13 6.258 15.489 -15.163 1.00 53.53 C ATOM 226 O ALA A 13 6.743 16.420 -15.807 1.00 73.12 O ATOM 227 CB ALA A 13 4.693 15.981 -13.275 1.00 75.22 C ATOM 0 H ALA A 13 3.696 13.870 -14.052 1.00 71.20 H new ATOM 0 HA ALA A 13 4.269 16.233 -15.357 1.00 24.31 H new ATOM 0 HB1 ALA A 13 5.165 16.958 -13.168 1.00 75.22 H new ATOM 0 HB2 ALA A 13 3.643 16.052 -12.991 1.00 75.22 H new ATOM 0 HB3 ALA A 13 5.196 15.262 -12.628 1.00 75.22 H new ATOM 233 N VAL A 14 6.954 14.413 -14.812 1.00 72.21 N ATOM 234 CA VAL A 14 8.358 14.259 -15.172 1.00 42.45 C ATOM 235 C VAL A 14 8.516 13.988 -16.664 1.00 42.54 C ATOM 236 O VAL A 14 9.521 14.360 -17.271 1.00 60.24 O ATOM 237 CB VAL A 14 9.019 13.115 -14.381 1.00 72.13 C ATOM 238 CG1 VAL A 14 10.461 12.923 -14.824 1.00 23.31 C ATOM 239 CG2 VAL A 14 8.943 13.388 -12.887 1.00 30.13 C ATOM 0 H VAL A 14 6.568 13.634 -14.278 1.00 72.21 H new ATOM 0 HA VAL A 14 8.853 15.197 -14.921 1.00 42.45 H new ATOM 0 HB VAL A 14 8.476 12.193 -14.587 1.00 72.13 H new ATOM 0 HG11 VAL A 14 10.912 12.110 -14.254 1.00 23.31 H new ATOM 0 HG12 VAL A 14 10.486 12.679 -15.886 1.00 23.31 H new ATOM 0 HG13 VAL A 14 11.021 13.842 -14.650 1.00 23.31 H new ATOM 0 HG21 VAL A 14 9.415 12.570 -12.343 1.00 30.13 H new ATOM 0 HG22 VAL A 14 9.461 14.320 -12.661 1.00 30.13 H new ATOM 0 HG23 VAL A 14 7.899 13.470 -12.585 1.00 30.13 H new ATOM 249 N LYS A 15 7.517 13.339 -17.251 1.00 73.13 N ATOM 250 CA LYS A 15 7.542 13.019 -18.674 1.00 21.25 C ATOM 251 C LYS A 15 7.149 14.231 -19.511 1.00 52.33 C ATOM 252 O LYS A 15 7.369 14.260 -20.722 1.00 44.32 O ATOM 253 CB LYS A 15 6.598 11.852 -18.972 1.00 20.34 C ATOM 254 CG LYS A 15 7.040 10.538 -18.350 1.00 14.22 C ATOM 255 CD LYS A 15 5.863 9.603 -18.128 1.00 71.44 C ATOM 256 CE LYS A 15 5.412 8.957 -19.430 1.00 33.15 C ATOM 257 NZ LYS A 15 4.483 9.836 -20.192 1.00 52.21 N ATOM 0 H LYS A 15 6.679 13.024 -16.763 1.00 73.13 H new ATOM 0 HA LYS A 15 8.560 12.732 -18.938 1.00 21.25 H new ATOM 0 HB2 LYS A 15 5.601 12.100 -18.607 1.00 20.34 H new ATOM 0 HB3 LYS A 15 6.520 11.725 -20.052 1.00 20.34 H new ATOM 0 HG2 LYS A 15 7.772 10.056 -18.998 1.00 14.22 H new ATOM 0 HG3 LYS A 15 7.536 10.733 -17.399 1.00 14.22 H new ATOM 0 HD2 LYS A 15 6.142 8.828 -17.414 1.00 71.44 H new ATOM 0 HD3 LYS A 15 5.034 10.158 -17.689 1.00 71.44 H new ATOM 0 HE2 LYS A 15 6.284 8.731 -20.044 1.00 33.15 H new ATOM 0 HE3 LYS A 15 4.920 8.009 -19.214 1.00 33.15 H new ATOM 0 HZ1 LYS A 15 3.783 9.251 -20.692 1.00 52.21 H new ATOM 0 HZ2 LYS A 15 3.993 10.476 -19.535 1.00 52.21 H new ATOM 0 HZ3 LYS A 15 5.023 10.396 -20.882 1.00 52.21 H new ATOM 271 N LYS A 16 6.566 15.232 -18.859 1.00 24.40 N ATOM 272 CA LYS A 16 6.145 16.449 -19.542 1.00 74.44 C ATOM 273 C LYS A 16 7.153 17.572 -19.324 1.00 54.41 C ATOM 274 O LYS A 16 7.578 18.231 -20.274 1.00 20.25 O ATOM 275 CB LYS A 16 4.764 16.884 -19.047 1.00 11.15 C ATOM 276 CG LYS A 16 4.237 18.132 -19.734 1.00 34.14 C ATOM 277 CD LYS A 16 2.858 18.511 -19.219 1.00 50.24 C ATOM 278 CE LYS A 16 2.542 19.972 -19.499 1.00 15.53 C ATOM 279 NZ LYS A 16 1.601 20.538 -18.493 1.00 12.44 N ATOM 0 H LYS A 16 6.374 15.224 -17.857 1.00 24.40 H new ATOM 0 HA LYS A 16 6.091 16.237 -20.610 1.00 74.44 H new ATOM 0 HB2 LYS A 16 4.058 16.068 -19.202 1.00 11.15 H new ATOM 0 HB3 LYS A 16 4.812 17.064 -17.973 1.00 11.15 H new ATOM 0 HG2 LYS A 16 4.928 18.959 -19.569 1.00 34.14 H new ATOM 0 HG3 LYS A 16 4.191 17.965 -20.810 1.00 34.14 H new ATOM 0 HD2 LYS A 16 2.106 17.878 -19.690 1.00 50.24 H new ATOM 0 HD3 LYS A 16 2.805 18.325 -18.146 1.00 50.24 H new ATOM 0 HE2 LYS A 16 3.466 20.550 -19.498 1.00 15.53 H new ATOM 0 HE3 LYS A 16 2.109 20.066 -20.495 1.00 15.53 H new ATOM 0 HZ1 LYS A 16 1.410 21.535 -18.718 1.00 12.44 H new ATOM 0 HZ2 LYS A 16 0.710 20.002 -18.511 1.00 12.44 H new ATOM 0 HZ3 LYS A 16 2.025 20.472 -17.546 1.00 12.44 H new ATOM 293 N TYR A 17 7.531 17.785 -18.069 1.00 5.41 N ATOM 294 CA TYR A 17 8.489 18.830 -17.726 1.00 50.23 C ATOM 295 C TYR A 17 9.824 18.596 -18.426 1.00 43.33 C ATOM 296 O TYR A 17 10.324 19.464 -19.141 1.00 2.24 O ATOM 297 CB TYR A 17 8.697 18.884 -16.212 1.00 11.11 C ATOM 298 CG TYR A 17 7.812 19.893 -15.515 1.00 24.13 C ATOM 299 CD1 TYR A 17 6.505 19.576 -15.167 1.00 53.53 C ATOM 300 CD2 TYR A 17 8.284 21.162 -15.204 1.00 54.53 C ATOM 301 CE1 TYR A 17 5.693 20.495 -14.531 1.00 15.11 C ATOM 302 CE2 TYR A 17 7.479 22.087 -14.567 1.00 22.23 C ATOM 303 CZ TYR A 17 6.184 21.749 -14.232 1.00 64.43 C ATOM 304 OH TYR A 17 5.379 22.667 -13.598 1.00 44.24 O ATOM 0 H TYR A 17 7.189 17.248 -17.272 1.00 5.41 H new ATOM 0 HA TYR A 17 8.084 19.784 -18.064 1.00 50.23 H new ATOM 0 HB2 TYR A 17 8.508 17.896 -15.792 1.00 11.11 H new ATOM 0 HB3 TYR A 17 9.740 19.124 -16.005 1.00 11.11 H new ATOM 0 HD1 TYR A 17 6.117 18.595 -15.398 1.00 53.53 H new ATOM 0 HD2 TYR A 17 9.297 21.430 -15.464 1.00 54.53 H new ATOM 0 HE1 TYR A 17 4.679 20.233 -14.269 1.00 15.11 H new ATOM 0 HE2 TYR A 17 7.862 23.069 -14.333 1.00 22.23 H new ATOM 0 HH TYR A 17 5.878 23.499 -13.460 1.00 44.24 H new ATOM 314 N GLY A 18 10.397 17.415 -18.215 1.00 73.24 N ATOM 315 CA GLY A 18 11.668 17.086 -18.833 1.00 23.15 C ATOM 316 C GLY A 18 12.354 15.914 -18.159 1.00 31.14 C ATOM 317 O GLY A 18 13.556 15.956 -17.898 1.00 62.20 O ATOM 0 H GLY A 18 10.004 16.680 -17.627 1.00 73.24 H new ATOM 0 HA2 GLY A 18 11.507 16.853 -19.886 1.00 23.15 H new ATOM 0 HA3 GLY A 18 12.323 17.957 -18.796 1.00 23.15 H new TER 321 GLY A 18