USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -144:sc= -0.0601 (180deg=-0.612) USER MOD Single : A 6 LYS NZ :NH3+ -109:sc= 0 (180deg=-0.0373) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -1.05 (180deg=-1.95!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.434 -14.155 -7.813 1.00 0.00 N ATOM 2 CA LYS A 1 5.232 -12.680 -7.701 1.00 0.00 C ATOM 3 C LYS A 1 6.311 -12.065 -6.809 1.00 0.00 C ATOM 4 O LYS A 1 6.697 -12.631 -5.804 1.00 0.00 O ATOM 5 CB LYS A 1 3.853 -12.517 -7.063 1.00 0.00 C ATOM 6 CG LYS A 1 2.960 -11.683 -7.983 1.00 0.00 C ATOM 7 CD LYS A 1 3.359 -10.210 -7.882 1.00 0.00 C ATOM 8 CE LYS A 1 2.147 -9.382 -7.449 1.00 0.00 C ATOM 9 NZ LYS A 1 1.873 -8.475 -8.597 1.00 0.00 N ATOM 0 H1 LYS A 1 4.695 -14.561 -8.421 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.368 -14.347 -8.228 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.380 -14.586 -6.868 1.00 0.00 H new ATOM 0 HA LYS A 1 5.296 -12.180 -8.667 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.403 -13.495 -6.890 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.945 -12.032 -6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.058 -12.028 -9.012 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.914 -11.808 -7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.170 -10.090 -7.164 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.730 -9.856 -8.844 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.289 -10.019 -7.236 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.358 -8.817 -6.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.054 -7.874 -8.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.705 -7.876 -8.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.669 -9.041 -9.445 1.00 0.00 H new ATOM 25 N LEU A 2 6.800 -10.909 -7.164 1.00 0.00 N ATOM 26 CA LEU A 2 7.851 -10.259 -6.330 1.00 0.00 C ATOM 27 C LEU A 2 7.331 -10.050 -4.905 1.00 0.00 C ATOM 28 O LEU A 2 6.142 -9.940 -4.680 1.00 0.00 O ATOM 29 CB LEU A 2 8.128 -8.918 -7.012 1.00 0.00 C ATOM 30 CG LEU A 2 8.955 -9.154 -8.277 1.00 0.00 C ATOM 31 CD1 LEU A 2 8.713 -8.017 -9.271 1.00 0.00 C ATOM 32 CD2 LEU A 2 10.441 -9.202 -7.913 1.00 0.00 C ATOM 0 H LEU A 2 6.518 -10.387 -7.994 1.00 0.00 H new ATOM 0 HA LEU A 2 8.755 -10.863 -6.252 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.189 -8.425 -7.264 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.664 -8.255 -6.332 1.00 0.00 H new ATOM 0 HG LEU A 2 8.658 -10.100 -8.730 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.304 -8.188 -10.171 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.655 -7.981 -9.533 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.007 -7.070 -8.819 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.031 -9.370 -8.814 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.735 -8.256 -7.458 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.617 -10.014 -7.207 1.00 0.00 H new ATOM 44 N LYS A 3 8.209 -10.004 -3.941 1.00 0.00 N ATOM 45 CA LYS A 3 7.757 -9.815 -2.533 1.00 0.00 C ATOM 46 C LYS A 3 8.577 -8.721 -1.846 1.00 0.00 C ATOM 47 O LYS A 3 9.235 -8.957 -0.851 1.00 0.00 O ATOM 48 CB LYS A 3 7.993 -11.167 -1.860 1.00 0.00 C ATOM 49 CG LYS A 3 7.406 -12.278 -2.733 1.00 0.00 C ATOM 50 CD LYS A 3 6.821 -13.376 -1.841 1.00 0.00 C ATOM 51 CE LYS A 3 5.904 -14.278 -2.672 1.00 0.00 C ATOM 52 NZ LYS A 3 4.662 -13.480 -2.888 1.00 0.00 N ATOM 0 H LYS A 3 9.218 -10.089 -4.067 1.00 0.00 H new ATOM 0 HA LYS A 3 6.714 -9.504 -2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.060 -11.331 -1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.529 -11.181 -0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.631 -11.872 -3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.179 -12.694 -3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.624 -13.965 -1.398 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.262 -12.931 -1.018 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.370 -14.546 -3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.688 -15.209 -2.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.836 -14.112 -2.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.571 -12.768 -2.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.712 -13.003 -3.811 1.00 0.00 H new ATOM 66 N LEU A 4 8.540 -7.524 -2.362 1.00 0.00 N ATOM 67 CA LEU A 4 9.314 -6.414 -1.732 1.00 0.00 C ATOM 68 C LEU A 4 8.409 -5.197 -1.525 1.00 0.00 C ATOM 69 O LEU A 4 8.873 -4.087 -1.349 1.00 0.00 O ATOM 70 CB LEU A 4 10.432 -6.094 -2.726 1.00 0.00 C ATOM 71 CG LEU A 4 11.776 -6.521 -2.134 1.00 0.00 C ATOM 72 CD1 LEU A 4 12.099 -7.949 -2.580 1.00 0.00 C ATOM 73 CD2 LEU A 4 12.874 -5.577 -2.628 1.00 0.00 C ATOM 0 H LEU A 4 8.008 -7.265 -3.193 1.00 0.00 H new ATOM 0 HA LEU A 4 9.710 -6.686 -0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.256 -6.613 -3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.442 -5.027 -2.947 1.00 0.00 H new ATOM 0 HG LEU A 4 11.722 -6.481 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.057 -8.254 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.318 -8.624 -2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.153 -7.987 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.832 -5.881 -2.206 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.927 -5.618 -3.716 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.646 -4.558 -2.314 1.00 0.00 H new ATOM 85 N PHE A 5 7.120 -5.397 -1.548 1.00 0.00 N ATOM 86 CA PHE A 5 6.180 -4.255 -1.356 1.00 0.00 C ATOM 87 C PHE A 5 5.365 -4.448 -0.079 1.00 0.00 C ATOM 88 O PHE A 5 4.796 -3.519 0.458 1.00 0.00 O ATOM 89 CB PHE A 5 5.266 -4.297 -2.577 1.00 0.00 C ATOM 90 CG PHE A 5 5.441 -3.039 -3.394 1.00 0.00 C ATOM 91 CD1 PHE A 5 6.450 -2.966 -4.363 1.00 0.00 C ATOM 92 CD2 PHE A 5 4.593 -1.945 -3.185 1.00 0.00 C ATOM 93 CE1 PHE A 5 6.608 -1.801 -5.122 1.00 0.00 C ATOM 94 CE2 PHE A 5 4.752 -0.780 -3.944 1.00 0.00 C ATOM 95 CZ PHE A 5 5.761 -0.707 -4.912 1.00 0.00 C ATOM 0 H PHE A 5 6.676 -6.304 -1.692 1.00 0.00 H new ATOM 0 HA PHE A 5 6.701 -3.302 -1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.498 -5.171 -3.185 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.227 -4.394 -2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.106 -3.809 -4.524 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.815 -2.000 -2.437 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.384 -1.746 -5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.096 0.063 -3.783 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.886 0.193 -5.496 1.00 0.00 H new ATOM 105 N LYS A 6 5.302 -5.652 0.400 1.00 0.00 N ATOM 106 CA LYS A 6 4.517 -5.930 1.639 1.00 0.00 C ATOM 107 C LYS A 6 5.201 -5.316 2.868 1.00 0.00 C ATOM 108 O LYS A 6 4.698 -5.395 3.970 1.00 0.00 O ATOM 109 CB LYS A 6 4.466 -7.458 1.750 1.00 0.00 C ATOM 110 CG LYS A 6 5.786 -7.992 2.315 1.00 0.00 C ATOM 111 CD LYS A 6 5.541 -8.588 3.703 1.00 0.00 C ATOM 112 CE LYS A 6 6.882 -8.926 4.359 1.00 0.00 C ATOM 113 NZ LYS A 6 7.288 -10.225 3.755 1.00 0.00 N ATOM 0 H LYS A 6 5.761 -6.464 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 6 3.519 -5.493 1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.639 -7.756 2.395 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.279 -7.895 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.199 -8.750 1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.520 -7.188 2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.990 -7.880 4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.928 -9.485 3.622 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.623 -8.151 4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.783 -9.008 5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.204 -10.980 4.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.670 -10.440 2.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.274 -10.164 3.430 1.00 0.00 H new ATOM 127 N LYS A 7 6.341 -4.707 2.689 1.00 0.00 N ATOM 128 CA LYS A 7 7.044 -4.093 3.853 1.00 0.00 C ATOM 129 C LYS A 7 6.406 -2.747 4.205 1.00 0.00 C ATOM 130 O LYS A 7 6.847 -2.055 5.103 1.00 0.00 O ATOM 131 CB LYS A 7 8.487 -3.895 3.388 1.00 0.00 C ATOM 132 CG LYS A 7 9.305 -5.147 3.710 1.00 0.00 C ATOM 133 CD LYS A 7 9.816 -5.066 5.150 1.00 0.00 C ATOM 134 CE LYS A 7 11.190 -4.394 5.167 1.00 0.00 C ATOM 135 NZ LYS A 7 11.006 -3.161 5.981 1.00 0.00 N ATOM 0 H LYS A 7 6.815 -4.608 1.791 1.00 0.00 H new ATOM 0 HA LYS A 7 6.986 -4.717 4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.511 -3.698 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.923 -3.026 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.692 -6.039 3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.144 -5.234 3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.115 -4.501 5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.883 -6.065 5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.944 -5.048 5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.525 -4.154 4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.907 -2.645 6.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.288 -2.555 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.694 -3.421 6.939 1.00 0.00 H new ATOM 149 N ILE A 8 5.375 -2.367 3.501 1.00 0.00 N ATOM 150 CA ILE A 8 4.714 -1.061 3.790 1.00 0.00 C ATOM 151 C ILE A 8 3.256 -1.286 4.205 1.00 0.00 C ATOM 152 O ILE A 8 2.762 -0.674 5.132 1.00 0.00 O ATOM 153 CB ILE A 8 4.780 -0.282 2.473 1.00 0.00 C ATOM 154 CG1 ILE A 8 6.146 -0.502 1.811 1.00 0.00 C ATOM 155 CG2 ILE A 8 4.589 1.209 2.752 1.00 0.00 C ATOM 156 CD1 ILE A 8 6.238 0.338 0.536 1.00 0.00 C ATOM 0 H ILE A 8 4.961 -2.903 2.738 1.00 0.00 H new ATOM 0 HA ILE A 8 5.199 -0.526 4.606 1.00 0.00 H new ATOM 0 HB ILE A 8 3.992 -0.634 1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.944 -0.225 2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.281 -1.557 1.574 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.636 1.763 1.815 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.618 1.370 3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.377 1.558 3.420 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.209 0.181 0.066 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.449 0.040 -0.154 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.122 1.393 0.786 1.00 0.00 H new ATOM 168 N GLY A 9 2.562 -2.158 3.524 1.00 0.00 N ATOM 169 CA GLY A 9 1.137 -2.419 3.878 1.00 0.00 C ATOM 170 C GLY A 9 0.272 -1.248 3.408 1.00 0.00 C ATOM 171 O GLY A 9 -0.134 -0.412 4.189 1.00 0.00 O ATOM 0 H GLY A 9 2.920 -2.701 2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.799 -3.345 3.412 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.037 -2.550 4.956 1.00 0.00 H new ATOM 175 N ILE A 10 -0.010 -1.180 2.135 1.00 0.00 N ATOM 176 CA ILE A 10 -0.845 -0.059 1.614 1.00 0.00 C ATOM 177 C ILE A 10 -1.873 -0.581 0.604 1.00 0.00 C ATOM 178 O ILE A 10 -2.984 -0.097 0.527 1.00 0.00 O ATOM 179 CB ILE A 10 0.146 0.882 0.930 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.999 1.580 1.992 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.618 1.928 0.118 1.00 0.00 C ATOM 182 CD1 ILE A 10 1.966 2.553 1.315 1.00 0.00 C ATOM 0 H ILE A 10 0.301 -1.852 1.433 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.406 0.438 2.405 1.00 0.00 H new ATOM 0 HB ILE A 10 0.791 0.309 0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.359 2.116 2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.555 0.841 2.569 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.090 2.599 -0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.225 1.430 -0.638 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.264 2.503 0.781 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.573 3.049 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.615 2.005 0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.400 3.299 0.757 1.00 0.00 H new ATOM 194 N GLY A 11 -1.507 -1.563 -0.173 1.00 0.00 N ATOM 195 CA GLY A 11 -2.458 -2.112 -1.182 1.00 0.00 C ATOM 196 C GLY A 11 -3.805 -2.411 -0.520 1.00 0.00 C ATOM 197 O GLY A 11 -4.806 -1.790 -0.821 1.00 0.00 O ATOM 0 H GLY A 11 -0.590 -2.010 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.593 -1.397 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.050 -3.022 -1.622 1.00 0.00 H new ATOM 201 N LYS A 12 -3.842 -3.363 0.372 1.00 0.00 N ATOM 202 CA LYS A 12 -5.130 -3.706 1.044 1.00 0.00 C ATOM 203 C LYS A 12 -5.704 -2.486 1.771 1.00 0.00 C ATOM 204 O LYS A 12 -6.901 -2.359 1.935 1.00 0.00 O ATOM 205 CB LYS A 12 -4.774 -4.811 2.040 1.00 0.00 C ATOM 206 CG LYS A 12 -4.004 -4.210 3.217 1.00 0.00 C ATOM 207 CD LYS A 12 -3.004 -5.239 3.749 1.00 0.00 C ATOM 208 CE LYS A 12 -1.629 -4.584 3.897 1.00 0.00 C ATOM 209 NZ LYS A 12 -1.309 -4.688 5.349 1.00 0.00 N ATOM 0 H LYS A 12 -3.038 -3.918 0.665 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.890 -4.026 0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.681 -5.299 2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.171 -5.576 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.481 -3.308 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.696 -3.917 4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.340 -5.625 4.711 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.943 -6.088 3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.881 -5.094 3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.649 -3.544 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.379 -4.260 5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.035 -4.188 5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.290 -5.689 5.629 1.00 0.00 H new ATOM 223 N PHE A 13 -4.863 -1.587 2.210 1.00 0.00 N ATOM 224 CA PHE A 13 -5.376 -0.382 2.922 1.00 0.00 C ATOM 225 C PHE A 13 -6.130 0.523 1.946 1.00 0.00 C ATOM 226 O PHE A 13 -7.078 1.192 2.311 1.00 0.00 O ATOM 227 CB PHE A 13 -4.133 0.325 3.465 1.00 0.00 C ATOM 228 CG PHE A 13 -4.075 0.157 4.965 1.00 0.00 C ATOM 229 CD1 PHE A 13 -3.641 -1.053 5.518 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.459 1.212 5.803 1.00 0.00 C ATOM 231 CE1 PHE A 13 -3.586 -1.208 6.909 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.404 1.055 7.194 1.00 0.00 C ATOM 233 CZ PHE A 13 -3.969 -0.155 7.747 1.00 0.00 C ATOM 0 H PHE A 13 -3.849 -1.635 2.107 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.072 -0.639 3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.236 -0.090 3.007 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.162 1.384 3.207 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.348 -1.868 4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.797 2.145 5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.248 -2.141 7.335 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.698 1.869 7.841 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.929 -0.276 8.819 1.00 0.00 H new ATOM 243 N LEU A 14 -5.724 0.548 0.706 1.00 0.00 N ATOM 244 CA LEU A 14 -6.426 1.406 -0.290 1.00 0.00 C ATOM 245 C LEU A 14 -7.750 0.755 -0.693 1.00 0.00 C ATOM 246 O LEU A 14 -8.768 1.407 -0.801 1.00 0.00 O ATOM 247 CB LEU A 14 -5.480 1.486 -1.488 1.00 0.00 C ATOM 248 CG LEU A 14 -5.812 2.729 -2.315 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.622 3.979 -1.454 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.881 2.800 -3.526 1.00 0.00 C ATOM 0 H LEU A 14 -4.937 0.012 0.340 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.660 2.395 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.446 1.528 -1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.576 0.591 -2.102 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.846 2.674 -2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.858 4.866 -2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.285 3.930 -0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.587 4.034 -1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.118 3.686 -4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.847 2.855 -3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.014 1.909 -4.140 1.00 0.00 H new ATOM 262 N HIS A 15 -7.741 -0.533 -0.903 1.00 0.00 N ATOM 263 CA HIS A 15 -8.993 -1.235 -1.284 1.00 0.00 C ATOM 264 C HIS A 15 -10.061 -0.979 -0.231 1.00 0.00 C ATOM 265 O HIS A 15 -11.187 -0.628 -0.525 1.00 0.00 O ATOM 266 CB HIS A 15 -8.604 -2.709 -1.310 1.00 0.00 C ATOM 267 CG HIS A 15 -9.511 -3.458 -2.246 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.837 -3.716 -1.940 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.297 -4.012 -3.485 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.366 -4.399 -2.973 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.469 -4.605 -3.941 1.00 0.00 N ATOM 0 H HIS A 15 -6.917 -1.129 -0.826 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.399 -0.901 -2.239 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.568 -2.816 -1.630 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.673 -3.131 -0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.361 -3.990 -4.023 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.390 -4.739 -3.014 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.613 -5.093 -4.825 1.00 0.00 H new ATOM 279 N SER A 16 -9.697 -1.145 0.997 1.00 0.00 N ATOM 280 CA SER A 16 -10.660 -0.910 2.107 1.00 0.00 C ATOM 281 C SER A 16 -11.419 0.389 1.865 1.00 0.00 C ATOM 282 O SER A 16 -12.623 0.405 1.697 1.00 0.00 O ATOM 283 CB SER A 16 -9.800 -0.800 3.365 1.00 0.00 C ATOM 284 OG SER A 16 -10.270 -1.725 4.337 1.00 0.00 O ATOM 0 H SER A 16 -8.765 -1.437 1.290 1.00 0.00 H new ATOM 0 HA SER A 16 -11.400 -1.706 2.191 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.757 -1.005 3.125 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.843 0.215 3.761 1.00 0.00 H new ATOM 0 HG SER A 16 -9.719 -1.658 5.145 1.00 0.00 H new ATOM 290 N ALA A 17 -10.714 1.473 1.842 1.00 0.00 N ATOM 291 CA ALA A 17 -11.367 2.791 1.607 1.00 0.00 C ATOM 292 C ALA A 17 -11.876 2.874 0.167 1.00 0.00 C ATOM 293 O ALA A 17 -12.552 3.811 -0.210 1.00 0.00 O ATOM 294 CB ALA A 17 -10.272 3.827 1.855 1.00 0.00 C ATOM 0 H ALA A 17 -9.704 1.510 1.976 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.227 2.950 2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.676 4.828 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.910 3.735 2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.448 3.658 1.162 1.00 0.00 H new ATOM 300 N LYS A 18 -11.555 1.898 -0.640 1.00 0.00 N ATOM 301 CA LYS A 18 -12.019 1.913 -2.058 1.00 0.00 C ATOM 302 C LYS A 18 -13.470 1.441 -2.139 1.00 0.00 C ATOM 303 O LYS A 18 -14.155 1.657 -3.119 1.00 0.00 O ATOM 304 CB LYS A 18 -11.091 0.940 -2.789 1.00 0.00 C ATOM 305 CG LYS A 18 -11.147 1.208 -4.293 1.00 0.00 C ATOM 306 CD LYS A 18 -12.491 0.732 -4.848 1.00 0.00 C ATOM 307 CE LYS A 18 -12.255 -0.166 -6.065 1.00 0.00 C ATOM 308 NZ LYS A 18 -13.125 -1.355 -5.844 1.00 0.00 N ATOM 0 H LYS A 18 -10.991 1.090 -0.378 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.985 2.910 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.069 1.055 -2.427 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.389 -0.088 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.018 2.273 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.330 0.690 -4.796 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.040 0.185 -4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.104 1.589 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.516 0.347 -6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.207 -0.454 -6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.727 -2.174 -6.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.176 -1.564 -4.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.080 -1.158 -6.205 1.00 0.00 H new ATOM 322 N LYS A 19 -13.941 0.804 -1.109 1.00 0.00 N ATOM 323 CA LYS A 19 -15.351 0.315 -1.112 1.00 0.00 C ATOM 324 C LYS A 19 -16.189 1.113 -0.107 1.00 0.00 C ATOM 325 O LYS A 19 -17.397 1.185 -0.212 1.00 0.00 O ATOM 326 CB LYS A 19 -15.268 -1.154 -0.694 1.00 0.00 C ATOM 327 CG LYS A 19 -14.781 -1.995 -1.875 1.00 0.00 C ATOM 328 CD LYS A 19 -15.970 -2.362 -2.769 1.00 0.00 C ATOM 329 CE LYS A 19 -15.531 -2.340 -4.236 1.00 0.00 C ATOM 330 NZ LYS A 19 -16.693 -2.886 -4.993 1.00 0.00 N ATOM 0 H LYS A 19 -13.413 0.598 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.825 0.432 -2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.587 -1.265 0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.246 -1.505 -0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.039 -1.439 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.292 -2.900 -1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.345 -3.351 -2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.788 -1.658 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.288 -1.328 -4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.639 -2.947 -4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.469 -2.903 -6.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.896 -3.853 -4.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.526 -2.284 -4.832 1.00 0.00 H new ATOM 344 N PHE A 20 -15.556 1.714 0.865 1.00 0.00 N ATOM 345 CA PHE A 20 -16.317 2.505 1.873 1.00 0.00 C ATOM 346 C PHE A 20 -15.391 3.526 2.531 1.00 0.00 C ATOM 347 O PHE A 20 -15.726 4.688 2.652 1.00 0.00 O ATOM 348 CB PHE A 20 -16.796 1.480 2.901 1.00 0.00 C ATOM 349 CG PHE A 20 -18.222 1.087 2.600 1.00 0.00 C ATOM 350 CD1 PHE A 20 -19.278 1.862 3.088 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.485 -0.055 1.834 1.00 0.00 C ATOM 352 CE1 PHE A 20 -20.601 1.497 2.811 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.808 -0.421 1.557 1.00 0.00 C ATOM 354 CZ PHE A 20 -20.866 0.355 2.046 1.00 0.00 C ATOM 0 H PHE A 20 -14.546 1.691 1.004 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.148 3.056 1.432 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -16.153 0.600 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.728 1.898 3.905 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -19.073 2.743 3.679 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.668 -0.653 1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -21.417 2.096 3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -20.012 -1.302 0.966 1.00 0.00 H new ATOM 0 HZ PHE A 20 -21.886 0.072 1.833 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.225 3.134 2.956 1.00 0.00 N TER 367 NH2 A 21