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+ -135:sc= 0 (180deg=-1.16) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0681) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0082) USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= -0.162 (180deg=-0.685) 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 3.631 1.124 -1.750 1.00 73.22 N ATOM 2 CA ARG A 1 2.260 0.810 -1.367 1.00 75.44 C ATOM 3 C ARG A 1 1.326 1.975 -1.683 1.00 4.15 C ATOM 4 O ARG A 1 1.569 3.108 -1.267 1.00 24.52 O ATOM 5 CB ARG A 1 2.188 0.474 0.123 1.00 31.24 C ATOM 6 CG ARG A 1 0.928 -0.280 0.518 1.00 3.32 C ATOM 7 CD ARG A 1 1.110 -1.783 0.375 1.00 4.33 C ATOM 8 NE ARG A 1 0.870 -2.236 -0.992 1.00 15.30 N ATOM 9 CZ ARG A 1 1.259 -3.419 -1.454 1.00 11.15 C ATOM 10 NH1 ARG A 1 1.904 -4.264 -0.661 1.00 50.30 N ATOM 11 NH2 ARG A 1 1.003 -3.759 -2.710 1.00 72.32 N ATOM 0 H1 ARG A 1 4.047 0.312 -2.249 1.00 73.22 H new ATOM 0 H2 ARG A 1 3.635 1.954 -2.377 1.00 73.22 H new ATOM 0 H3 ARG A 1 4.191 1.331 -0.898 1.00 73.22 H new ATOM 0 HA ARG A 1 1.938 -0.057 -1.944 1.00 75.44 H new ATOM 0 HB2 ARG A 1 3.059 -0.123 0.394 1.00 31.24 H new ATOM 0 HB3 ARG A 1 2.243 1.398 0.698 1.00 31.24 H new ATOM 0 HG2 ARG A 1 0.668 -0.040 1.549 1.00 3.32 H new ATOM 0 HG3 ARG A 1 0.096 0.048 -0.105 1.00 3.32 H new ATOM 0 HD2 ARG A 1 2.122 -2.056 0.675 1.00 4.33 H new ATOM 0 HD3 ARG A 1 0.428 -2.297 1.052 1.00 4.33 H new ATOM 0 HE ARG A 1 0.376 -1.609 -1.627 1.00 15.30 H new ATOM 0 HH11 ARG A 1 2.102 -4.006 0.306 1.00 50.30 H new ATOM 0 HH12 ARG A 1 2.202 -5.172 -1.018 1.00 50.30 H new ATOM 0 HH21 ARG A 1 0.507 -3.112 -3.323 1.00 72.32 H new ATOM 0 HH22 ARG A 1 1.302 -4.668 -3.063 1.00 72.32 H new ATOM 25 N ALA A 2 0.259 1.689 -2.420 1.00 73.23 N ATOM 26 CA ALA A 2 -0.711 2.712 -2.790 1.00 12.11 C ATOM 27 C ALA A 2 -0.049 3.836 -3.580 1.00 13.24 C ATOM 28 O ALA A 2 -0.237 5.015 -3.277 1.00 53.43 O ATOM 29 CB ALA A 2 -1.392 3.267 -1.548 1.00 10.24 C ATOM 0 H ALA A 2 0.044 0.757 -2.773 1.00 73.23 H new ATOM 0 HA ALA A 2 -1.464 2.250 -3.428 1.00 12.11 H new ATOM 0 HB1 ALA A 2 -2.114 4.030 -1.839 1.00 10.24 H new ATOM 0 HB2 ALA A 2 -1.907 2.461 -1.025 1.00 10.24 H new ATOM 0 HB3 ALA A 2 -0.644 3.708 -0.889 1.00 10.24 H new ATOM 35 N LEU A 3 0.727 3.464 -4.592 1.00 15.42 N ATOM 36 CA LEU A 3 1.418 4.442 -5.425 1.00 74.04 C ATOM 37 C LEU A 3 0.794 4.510 -6.816 1.00 13.35 C ATOM 38 O LEU A 3 1.468 4.830 -7.794 1.00 42.24 O ATOM 39 CB LEU A 3 2.902 4.088 -5.537 1.00 14.22 C ATOM 40 CG LEU A 3 3.226 2.768 -6.236 1.00 62.31 C ATOM 41 CD1 LEU A 3 4.173 3.000 -7.403 1.00 41.42 C ATOM 42 CD2 LEU A 3 3.825 1.775 -5.250 1.00 44.34 C ATOM 0 H LEU A 3 0.893 2.493 -4.855 1.00 15.42 H new ATOM 0 HA LEU A 3 1.318 5.420 -4.953 1.00 74.04 H new ATOM 0 HB2 LEU A 3 3.408 4.893 -6.071 1.00 14.22 H new ATOM 0 HB3 LEU A 3 3.324 4.057 -4.533 1.00 14.22 H new ATOM 0 HG LEU A 3 2.298 2.348 -6.625 1.00 62.31 H new ATOM 0 HD11 LEU A 3 4.392 2.049 -7.888 1.00 41.42 H new ATOM 0 HD12 LEU A 3 3.707 3.675 -8.121 1.00 41.42 H new ATOM 0 HD13 LEU A 3 5.099 3.443 -7.037 1.00 41.42 H new ATOM 0 HD21 LEU A 3 4.049 0.841 -5.765 1.00 44.34 H new ATOM 0 HD22 LEU A 3 4.743 2.187 -4.830 1.00 44.34 H new ATOM 0 HD23 LEU A 3 3.113 1.584 -4.447 1.00 44.34 H new ATOM 54 N ARG A 4 -0.499 4.210 -6.894 1.00 25.30 N ATOM 55 CA ARG A 4 -1.214 4.238 -8.164 1.00 62.00 C ATOM 56 C ARG A 4 -1.415 5.673 -8.643 1.00 23.30 C ATOM 57 O ARG A 4 -0.912 6.062 -9.697 1.00 73.35 O ATOM 58 CB ARG A 4 -2.568 3.541 -8.026 1.00 74.54 C ATOM 59 CG ARG A 4 -2.508 2.041 -8.265 1.00 32.41 C ATOM 60 CD ARG A 4 -1.585 1.355 -7.270 1.00 44.03 C ATOM 61 NE ARG A 4 -1.602 -0.098 -7.419 1.00 3.30 N ATOM 62 CZ ARG A 4 -0.959 -0.745 -8.385 1.00 32.23 C ATOM 63 NH1 ARG A 4 -0.252 -0.072 -9.282 1.00 74.21 N ATOM 64 NH2 ARG A 4 -1.023 -2.069 -8.454 1.00 3.22 N ATOM 0 H ARG A 4 -1.072 3.945 -6.093 1.00 25.30 H new ATOM 0 HA ARG A 4 -0.613 3.707 -8.903 1.00 62.00 H new ATOM 0 HB2 ARG A 4 -2.962 3.726 -7.027 1.00 74.54 H new ATOM 0 HB3 ARG A 4 -3.269 3.985 -8.732 1.00 74.54 H new ATOM 0 HG2 ARG A 4 -3.510 1.618 -8.185 1.00 32.41 H new ATOM 0 HG3 ARG A 4 -2.160 1.847 -9.280 1.00 32.41 H new ATOM 0 HD2 ARG A 4 -0.568 1.722 -7.407 1.00 44.03 H new ATOM 0 HD3 ARG A 4 -1.885 1.619 -6.256 1.00 44.03 H new ATOM 0 HE ARG A 4 -2.137 -0.646 -6.745 1.00 3.30 H new ATOM 0 HH11 ARG A 4 -0.201 0.945 -9.232 1.00 74.21 H new ATOM 0 HH12 ARG A 4 0.241 -0.572 -10.022 1.00 74.21 H new ATOM 0 HH21 ARG A 4 -1.566 -2.590 -7.765 1.00 3.22 H new ATOM 0 HH22 ARG A 4 -0.529 -2.565 -9.196 1.00 3.22 H new ATOM 78 N ARG A 5 -2.153 6.454 -7.861 1.00 44.23 N ATOM 79 CA ARG A 5 -2.421 7.845 -8.206 1.00 74.14 C ATOM 80 C ARG A 5 -1.177 8.705 -8.006 1.00 11.11 C ATOM 81 O ARG A 5 -0.988 9.712 -8.690 1.00 73.10 O ATOM 82 CB ARG A 5 -3.573 8.390 -7.359 1.00 62.52 C ATOM 83 CG ARG A 5 -3.378 8.187 -5.865 1.00 54.44 C ATOM 84 CD ARG A 5 -3.824 9.408 -5.075 1.00 43.24 C ATOM 85 NE ARG A 5 -4.317 9.051 -3.748 1.00 3.11 N ATOM 86 CZ ARG A 5 -5.464 8.415 -3.536 1.00 44.14 C ATOM 87 NH1 ARG A 5 -6.231 8.068 -4.560 1.00 73.40 N ATOM 88 NH2 ARG A 5 -5.844 8.125 -2.299 1.00 33.01 N ATOM 0 H ARG A 5 -2.576 6.147 -6.985 1.00 44.23 H new ATOM 0 HA ARG A 5 -2.703 7.884 -9.258 1.00 74.14 H new ATOM 0 HB2 ARG A 5 -3.689 9.455 -7.561 1.00 62.52 H new ATOM 0 HB3 ARG A 5 -4.500 7.905 -7.665 1.00 62.52 H new ATOM 0 HG2 ARG A 5 -3.943 7.314 -5.538 1.00 54.44 H new ATOM 0 HG3 ARG A 5 -2.328 7.982 -5.658 1.00 54.44 H new ATOM 0 HD2 ARG A 5 -2.989 10.101 -4.977 1.00 43.24 H new ATOM 0 HD3 ARG A 5 -4.608 9.929 -5.625 1.00 43.24 H new ATOM 0 HE ARG A 5 -3.750 9.304 -2.939 1.00 3.11 H new ATOM 0 HH11 ARG A 5 -5.941 8.289 -5.513 1.00 73.40 H new ATOM 0 HH12 ARG A 5 -7.111 7.580 -4.395 1.00 73.40 H new ATOM 0 HH21 ARG A 5 -5.255 8.390 -1.509 1.00 33.01 H new ATOM 0 HH22 ARG A 5 -6.725 7.637 -2.137 1.00 33.01 H new ATOM 102 N LEU A 6 -0.332 8.302 -7.064 1.00 5.32 N ATOM 103 CA LEU A 6 0.895 9.036 -6.772 1.00 42.13 C ATOM 104 C LEU A 6 1.876 8.942 -7.937 1.00 31.13 C ATOM 105 O LEU A 6 2.237 9.952 -8.540 1.00 71.44 O ATOM 106 CB LEU A 6 1.546 8.495 -5.498 1.00 14.42 C ATOM 107 CG LEU A 6 2.770 9.259 -4.993 1.00 45.12 C ATOM 108 CD1 LEU A 6 2.459 10.742 -4.865 1.00 2.14 C ATOM 109 CD2 LEU A 6 3.240 8.693 -3.661 1.00 2.30 C ATOM 0 H LEU A 6 -0.473 7.471 -6.489 1.00 5.32 H new ATOM 0 HA LEU A 6 0.635 10.084 -6.623 1.00 42.13 H new ATOM 0 HB2 LEU A 6 0.796 8.486 -4.707 1.00 14.42 H new ATOM 0 HB3 LEU A 6 1.836 7.459 -5.674 1.00 14.42 H new ATOM 0 HG LEU A 6 3.574 9.140 -5.719 1.00 45.12 H new ATOM 0 HD11 LEU A 6 3.342 11.269 -4.504 1.00 2.14 H new ATOM 0 HD12 LEU A 6 2.172 11.139 -5.839 1.00 2.14 H new ATOM 0 HD13 LEU A 6 1.640 10.882 -4.160 1.00 2.14 H new ATOM 0 HD21 LEU A 6 4.112 9.249 -3.317 1.00 2.30 H new ATOM 0 HD22 LEU A 6 2.440 8.781 -2.926 1.00 2.30 H new ATOM 0 HD23 LEU A 6 3.505 7.643 -3.785 1.00 2.30 H new ATOM 121 N ALA A 7 2.302 7.722 -8.248 1.00 34.12 N ATOM 122 CA ALA A 7 3.237 7.495 -9.343 1.00 12.24 C ATOM 123 C ALA A 7 2.708 8.081 -10.647 1.00 54.40 C ATOM 124 O ALA A 7 3.479 8.423 -11.543 1.00 44.31 O ATOM 125 CB ALA A 7 3.511 6.007 -9.503 1.00 52.21 C ATOM 0 H ALA A 7 2.014 6.876 -7.757 1.00 34.12 H new ATOM 0 HA ALA A 7 4.172 8.001 -9.101 1.00 12.24 H new ATOM 0 HB1 ALA A 7 4.211 5.852 -10.324 1.00 52.21 H new ATOM 0 HB2 ALA A 7 3.941 5.615 -8.581 1.00 52.21 H new ATOM 0 HB3 ALA A 7 2.578 5.486 -9.718 1.00 52.21 H new ATOM 131 N ARG A 8 1.387 8.194 -10.747 1.00 61.00 N ATOM 132 CA ARG A 8 0.755 8.737 -11.943 1.00 41.13 C ATOM 133 C ARG A 8 1.125 10.205 -12.135 1.00 11.12 C ATOM 134 O ARG A 8 1.771 10.571 -13.117 1.00 12.10 O ATOM 135 CB ARG A 8 -0.765 8.591 -11.854 1.00 71.40 C ATOM 136 CG ARG A 8 -1.511 9.280 -12.985 1.00 1.23 C ATOM 137 CD ARG A 8 -1.143 8.689 -14.337 1.00 0.33 C ATOM 138 NE ARG A 8 -1.434 7.260 -14.407 1.00 31.13 N ATOM 139 CZ ARG A 8 -0.944 6.455 -15.343 1.00 50.10 C ATOM 140 NH1 ARG A 8 -0.143 6.937 -16.283 1.00 62.01 N ATOM 141 NH2 ARG A 8 -1.255 5.165 -15.340 1.00 1.10 N ATOM 0 H ARG A 8 0.734 7.917 -10.014 1.00 61.00 H new ATOM 0 HA ARG A 8 1.118 8.173 -12.802 1.00 41.13 H new ATOM 0 HB2 ARG A 8 -1.020 7.531 -11.854 1.00 71.40 H new ATOM 0 HB3 ARG A 8 -1.106 9.001 -10.903 1.00 71.40 H new ATOM 0 HG2 ARG A 8 -2.585 9.184 -12.825 1.00 1.23 H new ATOM 0 HG3 ARG A 8 -1.281 10.345 -12.978 1.00 1.23 H new ATOM 0 HD2 ARG A 8 -1.692 9.210 -15.122 1.00 0.33 H new ATOM 0 HD3 ARG A 8 -0.082 8.853 -14.528 1.00 0.33 H new ATOM 0 HE ARG A 8 -2.047 6.858 -13.698 1.00 31.13 H new ATOM 0 HH11 ARG A 8 0.098 7.928 -16.288 1.00 62.01 H new ATOM 0 HH12 ARG A 8 0.232 6.317 -17.001 1.00 62.01 H new ATOM 0 HH21 ARG A 8 -1.871 4.791 -14.618 1.00 1.10 H new ATOM 0 HH22 ARG A 8 -0.878 4.548 -16.059 1.00 1.10 H new ATOM 155 N LYS A 9 0.711 11.042 -11.190 1.00 14.32 N ATOM 156 CA LYS A 9 0.998 12.470 -11.253 1.00 0.44 C ATOM 157 C LYS A 9 2.496 12.718 -11.398 1.00 40.04 C ATOM 158 O LYS A 9 2.917 13.640 -12.098 1.00 32.02 O ATOM 159 CB LYS A 9 0.474 13.173 -9.998 1.00 31.31 C ATOM 160 CG LYS A 9 0.974 12.557 -8.703 1.00 31.14 C ATOM 161 CD LYS A 9 0.524 13.360 -7.493 1.00 61.25 C ATOM 162 CE LYS A 9 1.444 14.543 -7.237 1.00 3.34 C ATOM 163 NZ LYS A 9 2.743 14.118 -6.645 1.00 61.12 N ATOM 0 H LYS A 9 0.175 10.756 -10.371 1.00 14.32 H new ATOM 0 HA LYS A 9 0.493 12.878 -12.129 1.00 0.44 H new ATOM 0 HB2 LYS A 9 0.769 14.222 -10.029 1.00 31.31 H new ATOM 0 HB3 LYS A 9 -0.616 13.148 -10.006 1.00 31.31 H new ATOM 0 HG2 LYS A 9 0.606 11.534 -8.620 1.00 31.14 H new ATOM 0 HG3 LYS A 9 2.063 12.503 -8.721 1.00 31.14 H new ATOM 0 HD2 LYS A 9 -0.494 13.716 -7.650 1.00 61.25 H new ATOM 0 HD3 LYS A 9 0.505 12.716 -6.614 1.00 61.25 H new ATOM 0 HE2 LYS A 9 1.627 15.070 -8.173 1.00 3.34 H new ATOM 0 HE3 LYS A 9 0.952 15.247 -6.566 1.00 3.34 H new ATOM 0 HZ1 LYS A 9 3.257 14.953 -6.299 1.00 61.12 H new ATOM 0 HZ2 LYS A 9 2.567 13.467 -5.853 1.00 61.12 H new ATOM 0 HZ3 LYS A 9 3.313 13.636 -7.369 1.00 61.12 H new ATOM 177 N ILE A 10 3.295 11.889 -10.735 1.00 44.15 N ATOM 178 CA ILE A 10 4.746 12.017 -10.794 1.00 41.51 C ATOM 179 C ILE A 10 5.267 11.732 -12.199 1.00 11.14 C ATOM 180 O ILE A 10 5.896 12.585 -12.824 1.00 10.44 O ATOM 181 CB ILE A 10 5.436 11.065 -9.800 1.00 2.34 C ATOM 182 CG1 ILE A 10 4.961 11.351 -8.373 1.00 63.34 C ATOM 183 CG2 ILE A 10 6.948 11.202 -9.898 1.00 2.14 C ATOM 184 CD1 ILE A 10 5.225 10.215 -7.410 1.00 73.40 C ATOM 0 H ILE A 10 2.962 11.122 -10.151 1.00 44.15 H new ATOM 0 HA ILE A 10 4.983 13.046 -10.523 1.00 41.51 H new ATOM 0 HB ILE A 10 5.166 10.040 -10.054 1.00 2.34 H new ATOM 0 HG12 ILE A 10 5.457 12.250 -8.007 1.00 63.34 H new ATOM 0 HG13 ILE A 10 3.892 11.561 -8.390 1.00 63.34 H new ATOM 0 HG21 ILE A 10 7.422 10.523 -9.189 1.00 2.14 H new ATOM 0 HG22 ILE A 10 7.271 10.954 -10.909 1.00 2.14 H new ATOM 0 HG23 ILE A 10 7.236 12.227 -9.666 1.00 2.14 H new ATOM 0 HD11 ILE A 10 4.863 10.487 -6.419 1.00 73.40 H new ATOM 0 HD12 ILE A 10 4.707 9.320 -7.753 1.00 73.40 H new ATOM 0 HD13 ILE A 10 6.296 10.019 -7.364 1.00 73.40 H new ATOM 196 N ALA A 11 4.999 10.527 -12.690 1.00 33.43 N ATOM 197 CA ALA A 11 5.437 10.130 -14.022 1.00 74.31 C ATOM 198 C ALA A 11 4.925 11.102 -15.080 1.00 65.42 C ATOM 199 O ALA A 11 5.689 11.579 -15.920 1.00 63.42 O ATOM 200 CB ALA A 11 4.969 8.715 -14.332 1.00 0.42 C ATOM 0 H ALA A 11 4.480 9.808 -12.185 1.00 33.43 H new ATOM 0 HA ALA A 11 6.527 10.153 -14.041 1.00 74.31 H new ATOM 0 HB1 ALA A 11 5.303 8.432 -15.330 1.00 0.42 H new ATOM 0 HB2 ALA A 11 5.387 8.025 -13.600 1.00 0.42 H new ATOM 0 HB3 ALA A 11 3.881 8.674 -14.289 1.00 0.42 H new ATOM 206 N HIS A 12 3.629 11.391 -15.034 1.00 72.25 N ATOM 207 CA HIS A 12 3.016 12.306 -15.990 1.00 54.41 C ATOM 208 C HIS A 12 3.725 13.657 -15.980 1.00 42.15 C ATOM 209 O HIS A 12 4.212 14.121 -17.011 1.00 75.34 O ATOM 210 CB HIS A 12 1.533 12.494 -15.669 1.00 54.01 C ATOM 211 CG HIS A 12 0.658 12.543 -16.884 1.00 63.32 C ATOM 212 ND1 HIS A 12 -0.519 11.832 -16.993 1.00 44.45 N ATOM 213 CD2 HIS A 12 0.794 13.224 -18.046 1.00 21.11 C ATOM 214 CE1 HIS A 12 -1.068 12.073 -18.171 1.00 1.24 C ATOM 215 NE2 HIS A 12 -0.291 12.915 -18.828 1.00 72.04 N ATOM 0 H HIS A 12 2.983 11.005 -14.345 1.00 72.25 H new ATOM 0 HA HIS A 12 3.113 11.871 -16.985 1.00 54.41 H new ATOM 0 HB2 HIS A 12 1.203 11.678 -15.026 1.00 54.01 H new ATOM 0 HB3 HIS A 12 1.406 13.417 -15.103 1.00 54.01 H new ATOM 0 HD2 HIS A 12 1.605 13.887 -18.309 1.00 21.11 H new ATOM 0 HE1 HIS A 12 -1.994 11.653 -18.534 1.00 1.24 H new ATOM 0 HE2 HIS A 12 -0.468 13.277 -19.765 1.00 72.04 H new ATOM 223 N ALA A 13 3.779 14.283 -14.810 1.00 4.35 N ATOM 224 CA ALA A 13 4.430 15.580 -14.666 1.00 22.41 C ATOM 225 C ALA A 13 5.841 15.553 -15.245 1.00 32.23 C ATOM 226 O ALA A 13 6.273 16.502 -15.898 1.00 54.44 O ATOM 227 CB ALA A 13 4.466 15.993 -13.202 1.00 70.11 C ATOM 0 H ALA A 13 3.380 13.913 -13.947 1.00 4.35 H new ATOM 0 HA ALA A 13 3.850 16.314 -15.225 1.00 22.41 H new ATOM 0 HB1 ALA A 13 4.955 16.963 -13.109 1.00 70.11 H new ATOM 0 HB2 ALA A 13 3.448 16.061 -12.818 1.00 70.11 H new ATOM 0 HB3 ALA A 13 5.021 15.251 -12.628 1.00 70.11 H new ATOM 233 N VAL A 14 6.555 14.459 -14.999 1.00 44.15 N ATOM 234 CA VAL A 14 7.918 14.309 -15.497 1.00 32.42 C ATOM 235 C VAL A 14 7.931 14.093 -17.006 1.00 2.11 C ATOM 236 O VAL A 14 8.880 14.476 -17.691 1.00 20.02 O ATOM 237 CB VAL A 14 8.637 13.130 -14.814 1.00 43.04 C ATOM 238 CG1 VAL A 14 10.028 12.942 -15.400 1.00 45.31 C ATOM 239 CG2 VAL A 14 8.708 13.348 -13.311 1.00 10.14 C ATOM 0 H VAL A 14 6.213 13.664 -14.459 1.00 44.15 H new ATOM 0 HA VAL A 14 8.446 15.233 -15.261 1.00 32.42 H new ATOM 0 HB VAL A 14 8.065 12.221 -14.999 1.00 43.04 H new ATOM 0 HG11 VAL A 14 10.521 12.105 -14.906 1.00 45.31 H new ATOM 0 HG12 VAL A 14 9.948 12.737 -16.468 1.00 45.31 H new ATOM 0 HG13 VAL A 14 10.613 13.849 -15.247 1.00 45.31 H new ATOM 0 HG21 VAL A 14 9.219 12.506 -12.845 1.00 10.14 H new ATOM 0 HG22 VAL A 14 9.257 14.266 -13.102 1.00 10.14 H new ATOM 0 HG23 VAL A 14 7.699 13.429 -12.907 1.00 10.14 H new ATOM 249 N LYS A 15 6.872 13.478 -17.520 1.00 34.55 N ATOM 250 CA LYS A 15 6.759 13.212 -18.949 1.00 32.53 C ATOM 251 C LYS A 15 6.280 14.452 -19.697 1.00 23.32 C ATOM 252 O LYS A 15 6.377 14.527 -20.922 1.00 23.41 O ATOM 253 CB LYS A 15 5.795 12.049 -19.198 1.00 10.25 C ATOM 254 CG LYS A 15 6.291 10.721 -18.653 1.00 73.31 C ATOM 255 CD LYS A 15 5.137 9.799 -18.295 1.00 13.41 C ATOM 256 CE LYS A 15 5.624 8.395 -17.975 1.00 31.54 C ATOM 257 NZ LYS A 15 6.404 7.808 -19.099 1.00 44.32 N ATOM 0 H LYS A 15 6.078 13.154 -16.967 1.00 34.55 H new ATOM 0 HA LYS A 15 7.747 12.943 -19.322 1.00 32.53 H new ATOM 0 HB2 LYS A 15 4.832 12.282 -18.743 1.00 10.25 H new ATOM 0 HB3 LYS A 15 5.626 11.952 -20.270 1.00 10.25 H new ATOM 0 HG2 LYS A 15 6.928 10.238 -19.394 1.00 73.31 H new ATOM 0 HG3 LYS A 15 6.906 10.896 -17.770 1.00 73.31 H new ATOM 0 HD2 LYS A 15 4.600 10.203 -17.437 1.00 13.41 H new ATOM 0 HD3 LYS A 15 4.430 9.760 -19.124 1.00 13.41 H new ATOM 0 HE2 LYS A 15 6.243 8.421 -17.078 1.00 31.54 H new ATOM 0 HE3 LYS A 15 4.769 7.756 -17.754 1.00 31.54 H new ATOM 0 HZ1 LYS A 15 6.414 6.772 -19.011 1.00 44.32 H new ATOM 0 HZ2 LYS A 15 5.965 8.075 -20.003 1.00 44.32 H new ATOM 0 HZ3 LYS A 15 7.380 8.167 -19.069 1.00 44.32 H new ATOM 271 N LYS A 16 5.765 15.424 -18.952 1.00 73.13 N ATOM 272 CA LYS A 16 5.273 16.663 -19.544 1.00 24.30 C ATOM 273 C LYS A 16 6.300 17.781 -19.395 1.00 13.31 C ATOM 274 O LYS A 16 6.616 18.479 -20.359 1.00 22.12 O ATOM 275 CB LYS A 16 3.954 17.076 -18.889 1.00 54.51 C ATOM 276 CG LYS A 16 3.363 18.353 -19.464 1.00 23.53 C ATOM 277 CD LYS A 16 2.069 18.732 -18.765 1.00 15.12 C ATOM 278 CE LYS A 16 2.326 19.625 -17.561 1.00 41.41 C ATOM 279 NZ LYS A 16 2.533 21.046 -17.958 1.00 74.34 N ATOM 0 H LYS A 16 5.677 15.378 -17.937 1.00 73.13 H new ATOM 0 HA LYS A 16 5.104 16.488 -20.606 1.00 24.30 H new ATOM 0 HB2 LYS A 16 3.232 16.267 -19.004 1.00 54.51 H new ATOM 0 HB3 LYS A 16 4.115 17.210 -17.819 1.00 54.51 H new ATOM 0 HG2 LYS A 16 4.083 19.165 -19.364 1.00 23.53 H new ATOM 0 HG3 LYS A 16 3.177 18.221 -20.530 1.00 23.53 H new ATOM 0 HD2 LYS A 16 1.412 19.246 -19.467 1.00 15.12 H new ATOM 0 HD3 LYS A 16 1.549 17.829 -18.445 1.00 15.12 H new ATOM 0 HE2 LYS A 16 1.483 19.559 -16.873 1.00 41.41 H new ATOM 0 HE3 LYS A 16 3.204 19.266 -17.024 1.00 41.41 H new ATOM 0 HZ1 LYS A 16 2.705 21.622 -17.109 1.00 74.34 H new ATOM 0 HZ2 LYS A 16 3.353 21.113 -18.594 1.00 74.34 H new ATOM 0 HZ3 LYS A 16 1.685 21.396 -18.448 1.00 74.34 H new ATOM 293 N TYR A 17 6.817 17.946 -18.182 1.00 72.45 N ATOM 294 CA TYR A 17 7.807 18.980 -17.908 1.00 11.14 C ATOM 295 C TYR A 17 9.052 18.785 -18.768 1.00 11.05 C ATOM 296 O TYR A 17 9.561 19.731 -19.366 1.00 44.32 O ATOM 297 CB TYR A 17 8.189 18.969 -16.427 1.00 24.24 C ATOM 298 CG TYR A 17 7.397 19.947 -15.589 1.00 33.40 C ATOM 299 CD1 TYR A 17 6.123 19.628 -15.134 1.00 1.23 C ATOM 300 CD2 TYR A 17 7.921 21.189 -15.254 1.00 34.14 C ATOM 301 CE1 TYR A 17 5.395 20.519 -14.369 1.00 33.43 C ATOM 302 CE2 TYR A 17 7.200 22.085 -14.488 1.00 21.22 C ATOM 303 CZ TYR A 17 5.938 21.745 -14.048 1.00 53.30 C ATOM 304 OH TYR A 17 5.216 22.636 -13.286 1.00 62.42 O ATOM 0 H TYR A 17 6.567 17.377 -17.373 1.00 72.45 H new ATOM 0 HA TYR A 17 7.365 19.945 -18.156 1.00 11.14 H new ATOM 0 HB2 TYR A 17 8.044 17.964 -16.031 1.00 24.24 H new ATOM 0 HB3 TYR A 17 9.250 19.199 -16.333 1.00 24.24 H new ATOM 0 HD1 TYR A 17 5.695 18.668 -15.382 1.00 1.23 H new ATOM 0 HD2 TYR A 17 8.909 21.459 -15.598 1.00 34.14 H new ATOM 0 HE1 TYR A 17 4.406 20.256 -14.024 1.00 33.43 H new ATOM 0 HE2 TYR A 17 7.622 23.046 -14.235 1.00 21.22 H new ATOM 0 HH TYR A 17 5.742 23.451 -13.149 1.00 62.42 H new ATOM 314 N GLY A 18 9.536 17.548 -18.824 1.00 5.02 N ATOM 315 CA GLY A 18 10.717 17.249 -19.613 1.00 3.12 C ATOM 316 C GLY A 18 10.849 15.771 -19.922 1.00 2.12 C ATOM 317 O GLY A 18 11.247 15.394 -21.024 1.00 20.32 O ATOM 0 H GLY A 18 9.132 16.748 -18.337 1.00 5.02 H new ATOM 0 HA2 GLY A 18 10.678 17.810 -20.547 1.00 3.12 H new ATOM 0 HA3 GLY A 18 11.604 17.585 -19.076 1.00 3.12 H new TER 321 GLY A 18