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+ 155:sc= -0.103 (180deg=-0.871) USER MOD Single : A 1 LYS NZ :NH3+ -144:sc= -0.439 (180deg=-2.43!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0329 X(o=-0.033,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000745) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.301 -0.849 1.450 1.00 0.00 N ATOM 2 CA LYS A 1 -19.765 0.242 2.313 1.00 0.00 C ATOM 3 C LYS A 1 -18.370 0.659 1.836 1.00 0.00 C ATOM 4 O LYS A 1 -17.424 0.698 2.598 1.00 0.00 O ATOM 5 CB LYS A 1 -19.709 -0.348 3.727 1.00 0.00 C ATOM 6 CG LYS A 1 -18.875 -1.630 3.727 1.00 0.00 C ATOM 7 CD LYS A 1 -19.803 -2.840 3.852 1.00 0.00 C ATOM 8 CE LYS A 1 -19.497 -3.589 5.153 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.027 -3.833 5.122 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.000 -1.403 1.985 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.755 -0.436 0.611 1.00 0.00 H new ATOM 0 H3 LYS A 1 -19.522 -1.470 1.152 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.387 1.136 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.276 0.377 4.416 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.718 -0.561 4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.292 -1.698 2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.165 -1.615 4.554 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.844 -2.516 3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.669 -3.504 2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -19.781 -2.999 6.024 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -20.051 -4.526 5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.820 -4.759 5.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.694 -3.823 4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.540 -3.088 5.659 1.00 0.00 H new ATOM 25 N LEU A 2 -18.242 0.980 0.577 1.00 0.00 N ATOM 26 CA LEU A 2 -16.917 1.408 0.036 1.00 0.00 C ATOM 27 C LEU A 2 -15.846 0.342 0.295 1.00 0.00 C ATOM 28 O LEU A 2 -15.512 0.044 1.424 1.00 0.00 O ATOM 29 CB LEU A 2 -16.585 2.698 0.789 1.00 0.00 C ATOM 30 CG LEU A 2 -17.505 3.820 0.306 1.00 0.00 C ATOM 31 CD1 LEU A 2 -17.552 4.929 1.357 1.00 0.00 C ATOM 32 CD2 LEU A 2 -16.972 4.388 -1.012 1.00 0.00 C ATOM 0 H LEU A 2 -19.001 0.965 -0.104 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.947 1.554 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.709 2.548 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.543 2.971 0.623 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.508 3.424 0.150 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -18.208 5.729 1.013 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.933 4.525 2.295 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.548 5.325 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.628 5.188 -1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.968 4.784 -0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.940 3.598 -1.762 1.00 0.00 H new ATOM 44 N LYS A 3 -15.299 -0.230 -0.747 1.00 0.00 N ATOM 45 CA LYS A 3 -14.244 -1.270 -0.562 1.00 0.00 C ATOM 46 C LYS A 3 -12.980 -0.879 -1.334 1.00 0.00 C ATOM 47 O LYS A 3 -12.433 -1.660 -2.088 1.00 0.00 O ATOM 48 CB LYS A 3 -14.845 -2.561 -1.125 1.00 0.00 C ATOM 49 CG LYS A 3 -14.966 -2.456 -2.647 1.00 0.00 C ATOM 50 CD LYS A 3 -15.968 -3.496 -3.154 1.00 0.00 C ATOM 51 CE LYS A 3 -17.282 -2.801 -3.515 1.00 0.00 C ATOM 52 NZ LYS A 3 -17.956 -3.720 -4.474 1.00 0.00 N ATOM 0 H LYS A 3 -15.537 -0.022 -1.717 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.956 -1.384 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.217 -3.411 -0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -15.826 -2.739 -0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -15.292 -1.455 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.993 -2.617 -3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.565 -4.011 -4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.142 -4.253 -2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -17.896 -2.635 -2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -17.101 -1.825 -3.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -18.866 -3.310 -4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.352 -3.854 -5.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -18.122 -4.639 -4.016 1.00 0.00 H new ATOM 66 N LEU A 4 -12.514 0.327 -1.153 1.00 0.00 N ATOM 67 CA LEU A 4 -11.288 0.772 -1.880 1.00 0.00 C ATOM 68 C LEU A 4 -10.037 0.469 -1.058 1.00 0.00 C ATOM 69 O LEU A 4 -8.988 1.044 -1.271 1.00 0.00 O ATOM 70 CB LEU A 4 -11.460 2.280 -2.063 1.00 0.00 C ATOM 71 CG LEU A 4 -12.197 2.551 -3.373 1.00 0.00 C ATOM 72 CD1 LEU A 4 -13.705 2.427 -3.146 1.00 0.00 C ATOM 73 CD2 LEU A 4 -11.871 3.966 -3.861 1.00 0.00 C ATOM 0 H LEU A 4 -12.928 1.024 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.168 0.256 -2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.019 2.698 -1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.486 2.770 -2.073 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.881 1.826 -4.123 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.231 2.620 -4.081 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.939 1.420 -2.800 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -14.021 3.152 -2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.397 4.159 -4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.186 4.691 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.797 4.056 -4.024 1.00 0.00 H new ATOM 85 N PHE A 5 -10.134 -0.438 -0.132 1.00 0.00 N ATOM 86 CA PHE A 5 -8.943 -0.786 0.689 1.00 0.00 C ATOM 87 C PHE A 5 -7.789 -1.157 -0.224 1.00 0.00 C ATOM 88 O PHE A 5 -6.634 -0.898 0.054 1.00 0.00 O ATOM 89 CB PHE A 5 -9.370 -2.001 1.501 1.00 0.00 C ATOM 90 CG PHE A 5 -8.637 -2.003 2.819 1.00 0.00 C ATOM 91 CD1 PHE A 5 -8.909 -1.018 3.775 1.00 0.00 C ATOM 92 CD2 PHE A 5 -7.676 -2.987 3.082 1.00 0.00 C ATOM 93 CE1 PHE A 5 -8.224 -1.018 4.996 1.00 0.00 C ATOM 94 CE2 PHE A 5 -6.990 -2.986 4.302 1.00 0.00 C ATOM 95 CZ PHE A 5 -7.263 -2.002 5.259 1.00 0.00 C ATOM 0 H PHE A 5 -10.985 -0.954 0.093 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.616 0.039 1.322 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.446 -1.979 1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.153 -2.916 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.648 -0.257 3.571 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.464 -3.746 2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.437 -0.259 5.735 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.249 -3.745 4.505 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.733 -2.002 6.200 1.00 0.00 H new ATOM 105 N LYS A 6 -8.111 -1.772 -1.312 1.00 0.00 N ATOM 106 CA LYS A 6 -7.059 -2.193 -2.279 1.00 0.00 C ATOM 107 C LYS A 6 -6.683 -1.029 -3.193 1.00 0.00 C ATOM 108 O LYS A 6 -5.712 -1.085 -3.921 1.00 0.00 O ATOM 109 CB LYS A 6 -7.689 -3.329 -3.082 1.00 0.00 C ATOM 110 CG LYS A 6 -7.397 -4.663 -2.392 1.00 0.00 C ATOM 111 CD LYS A 6 -8.693 -5.234 -1.814 1.00 0.00 C ATOM 112 CE LYS A 6 -8.762 -6.737 -2.097 1.00 0.00 C ATOM 113 NZ LYS A 6 -10.218 -7.058 -2.107 1.00 0.00 N ATOM 0 H LYS A 6 -9.066 -2.008 -1.583 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.143 -2.509 -1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.765 -3.178 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.290 -3.337 -4.096 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.964 -5.365 -3.104 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.664 -4.521 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.735 -5.053 -0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.553 -4.731 -2.256 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.297 -6.981 -3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.237 -7.308 -1.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.349 -8.072 -2.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.632 -6.821 -1.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.690 -6.505 -2.850 1.00 0.00 H new ATOM 127 N LYS A 7 -7.443 0.023 -3.157 1.00 0.00 N ATOM 128 CA LYS A 7 -7.134 1.199 -4.020 1.00 0.00 C ATOM 129 C LYS A 7 -6.133 2.128 -3.323 1.00 0.00 C ATOM 130 O LYS A 7 -6.093 3.314 -3.580 1.00 0.00 O ATOM 131 CB LYS A 7 -8.475 1.904 -4.227 1.00 0.00 C ATOM 132 CG LYS A 7 -8.872 1.819 -5.702 1.00 0.00 C ATOM 133 CD LYS A 7 -7.892 2.638 -6.543 1.00 0.00 C ATOM 134 CE LYS A 7 -7.499 1.842 -7.790 1.00 0.00 C ATOM 135 NZ LYS A 7 -8.309 2.430 -8.893 1.00 0.00 N ATOM 0 H LYS A 7 -8.269 0.124 -2.567 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.679 0.906 -4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.241 1.441 -3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.402 2.947 -3.918 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.869 0.780 -6.031 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.886 2.194 -5.839 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.348 3.585 -6.832 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.005 2.877 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.432 1.929 -7.994 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.714 0.781 -7.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.095 1.936 -9.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.320 2.326 -8.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.078 3.439 -8.993 1.00 0.00 H new ATOM 149 N ILE A 8 -5.322 1.599 -2.445 1.00 0.00 N ATOM 150 CA ILE A 8 -4.324 2.457 -1.738 1.00 0.00 C ATOM 151 C ILE A 8 -2.906 2.033 -2.115 1.00 0.00 C ATOM 152 O ILE A 8 -1.938 2.672 -1.754 1.00 0.00 O ATOM 153 CB ILE A 8 -4.564 2.212 -0.248 1.00 0.00 C ATOM 154 CG1 ILE A 8 -6.069 2.176 0.035 1.00 0.00 C ATOM 155 CG2 ILE A 8 -3.921 3.339 0.561 1.00 0.00 C ATOM 156 CD1 ILE A 8 -6.302 2.140 1.546 1.00 0.00 C ATOM 0 H ILE A 8 -5.307 0.612 -2.187 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.432 3.509 -2.002 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.122 1.257 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.552 3.052 -0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.517 1.300 -0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.091 3.167 1.624 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.849 3.363 0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.364 4.292 0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.373 2.114 1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.832 1.251 1.966 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.868 3.029 2.002 1.00 0.00 H new ATOM 168 N GLY A 9 -2.778 0.953 -2.830 1.00 0.00 N ATOM 169 CA GLY A 9 -1.423 0.479 -3.222 1.00 0.00 C ATOM 170 C GLY A 9 -0.727 -0.103 -1.996 1.00 0.00 C ATOM 171 O GLY A 9 0.481 -0.079 -1.878 1.00 0.00 O ATOM 0 H GLY A 9 -3.553 0.377 -3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.500 -0.275 -4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.839 1.304 -3.630 1.00 0.00 H new ATOM 175 N ILE A 10 -1.492 -0.613 -1.078 1.00 0.00 N ATOM 176 CA ILE A 10 -0.897 -1.195 0.161 1.00 0.00 C ATOM 177 C ILE A 10 0.293 -2.082 -0.184 1.00 0.00 C ATOM 178 O ILE A 10 1.314 -2.065 0.475 1.00 0.00 O ATOM 179 CB ILE A 10 -2.009 -2.030 0.797 1.00 0.00 C ATOM 180 CG1 ILE A 10 -3.255 -1.164 1.018 1.00 0.00 C ATOM 181 CG2 ILE A 10 -1.522 -2.565 2.144 1.00 0.00 C ATOM 182 CD1 ILE A 10 -4.228 -1.897 1.946 1.00 0.00 C ATOM 0 H ILE A 10 -2.510 -0.654 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.534 -0.419 0.835 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.263 -2.858 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.972 -0.206 1.454 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.737 -0.951 0.064 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.309 -3.162 2.605 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.639 -3.185 1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.270 -1.730 2.798 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.114 -1.282 2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.520 -2.844 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.744 -2.088 2.904 1.00 0.00 H new ATOM 194 N GLY A 11 0.164 -2.855 -1.213 1.00 0.00 N ATOM 195 CA GLY A 11 1.281 -3.754 -1.618 1.00 0.00 C ATOM 196 C GLY A 11 2.490 -2.908 -1.997 1.00 0.00 C ATOM 197 O GLY A 11 3.613 -3.369 -2.009 1.00 0.00 O ATOM 0 H GLY A 11 -0.669 -2.908 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.536 -4.429 -0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.977 -4.375 -2.461 1.00 0.00 H new ATOM 201 N LYS A 12 2.260 -1.668 -2.305 1.00 0.00 N ATOM 202 CA LYS A 12 3.382 -0.768 -2.687 1.00 0.00 C ATOM 203 C LYS A 12 4.014 -0.151 -1.442 1.00 0.00 C ATOM 204 O LYS A 12 5.115 0.359 -1.479 1.00 0.00 O ATOM 205 CB LYS A 12 2.741 0.312 -3.556 1.00 0.00 C ATOM 206 CG LYS A 12 3.473 0.392 -4.895 1.00 0.00 C ATOM 207 CD LYS A 12 4.568 1.459 -4.818 1.00 0.00 C ATOM 208 CE LYS A 12 5.027 1.819 -6.233 1.00 0.00 C ATOM 209 NZ LYS A 12 6.466 1.440 -6.280 1.00 0.00 N ATOM 0 H LYS A 12 1.337 -1.233 -2.309 1.00 0.00 H new ATOM 0 HA LYS A 12 4.176 -1.298 -3.213 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.687 0.085 -3.719 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.784 1.275 -3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.911 -0.576 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.770 0.635 -5.692 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.191 2.346 -4.309 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.411 1.090 -4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.452 1.278 -6.984 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.892 2.882 -6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.852 1.657 -7.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.990 1.976 -5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.563 0.422 -6.093 1.00 0.00 H new ATOM 223 N PHE A 13 3.328 -0.198 -0.341 1.00 0.00 N ATOM 224 CA PHE A 13 3.894 0.384 0.907 1.00 0.00 C ATOM 225 C PHE A 13 4.882 -0.597 1.523 1.00 0.00 C ATOM 226 O PHE A 13 5.785 -0.223 2.246 1.00 0.00 O ATOM 227 CB PHE A 13 2.699 0.612 1.830 1.00 0.00 C ATOM 228 CG PHE A 13 2.588 2.084 2.154 1.00 0.00 C ATOM 229 CD1 PHE A 13 2.025 2.967 1.224 1.00 0.00 C ATOM 230 CD2 PHE A 13 3.050 2.567 3.386 1.00 0.00 C ATOM 231 CE1 PHE A 13 1.924 4.332 1.526 1.00 0.00 C ATOM 232 CE2 PHE A 13 2.949 3.932 3.686 1.00 0.00 C ATOM 233 CZ PHE A 13 2.386 4.813 2.756 1.00 0.00 C ATOM 0 H PHE A 13 2.401 -0.613 -0.248 1.00 0.00 H new ATOM 0 HA PHE A 13 4.433 1.314 0.728 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.784 0.264 1.351 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.818 0.035 2.747 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.669 2.596 0.274 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.484 1.887 4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.489 5.013 0.809 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.306 4.304 4.635 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.308 5.865 2.988 1.00 0.00 H new ATOM 243 N LEU A 14 4.727 -1.848 1.220 1.00 0.00 N ATOM 244 CA LEU A 14 5.665 -2.868 1.761 1.00 0.00 C ATOM 245 C LEU A 14 6.954 -2.836 0.951 1.00 0.00 C ATOM 246 O LEU A 14 8.042 -3.013 1.466 1.00 0.00 O ATOM 247 CB LEU A 14 4.949 -4.210 1.598 1.00 0.00 C ATOM 248 CG LEU A 14 3.971 -4.409 2.757 1.00 0.00 C ATOM 249 CD1 LEU A 14 2.723 -3.557 2.524 1.00 0.00 C ATOM 250 CD2 LEU A 14 3.574 -5.884 2.842 1.00 0.00 C ATOM 0 H LEU A 14 3.989 -2.214 0.618 1.00 0.00 H new ATOM 0 HA LEU A 14 5.927 -2.690 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.415 -4.236 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.676 -5.022 1.578 1.00 0.00 H new ATOM 0 HG LEU A 14 4.447 -4.107 3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.026 -3.699 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.006 -2.506 2.464 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.246 -3.858 1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.877 -6.026 3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.098 -6.187 1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.464 -6.491 3.009 1.00 0.00 H new ATOM 262 N HIS A 15 6.830 -2.589 -0.316 1.00 0.00 N ATOM 263 CA HIS A 15 8.020 -2.517 -1.189 1.00 0.00 C ATOM 264 C HIS A 15 8.633 -1.132 -1.082 1.00 0.00 C ATOM 265 O HIS A 15 9.833 -0.953 -1.152 1.00 0.00 O ATOM 266 CB HIS A 15 7.456 -2.754 -2.580 1.00 0.00 C ATOM 267 CG HIS A 15 8.423 -3.567 -3.386 1.00 0.00 C ATOM 268 ND1 HIS A 15 8.975 -3.088 -4.557 1.00 0.00 N ATOM 269 CD2 HIS A 15 8.945 -4.824 -3.209 1.00 0.00 C ATOM 270 CE1 HIS A 15 9.790 -4.042 -5.043 1.00 0.00 C ATOM 271 NE2 HIS A 15 9.809 -5.123 -4.257 1.00 0.00 N ATOM 0 H HIS A 15 5.940 -2.432 -0.789 1.00 0.00 H new ATOM 0 HA HIS A 15 8.801 -3.232 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.499 -3.272 -2.512 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.268 -1.801 -3.074 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.719 -5.481 -2.382 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.359 -3.946 -5.956 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.342 -5.982 -4.396 1.00 0.00 H new ATOM 279 N SER A 16 7.803 -0.157 -0.894 1.00 0.00 N ATOM 280 CA SER A 16 8.304 1.237 -0.759 1.00 0.00 C ATOM 281 C SER A 16 9.037 1.382 0.572 1.00 0.00 C ATOM 282 O SER A 16 9.828 2.282 0.770 1.00 0.00 O ATOM 283 CB SER A 16 7.056 2.117 -0.789 1.00 0.00 C ATOM 284 OG SER A 16 7.444 3.483 -0.719 1.00 0.00 O ATOM 0 H SER A 16 6.791 -0.261 -0.827 1.00 0.00 H new ATOM 0 HA SER A 16 9.003 1.513 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.490 1.934 -1.702 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.402 1.869 0.047 1.00 0.00 H new ATOM 0 HG SER A 16 6.646 4.051 -0.740 1.00 0.00 H new ATOM 290 N ALA A 17 8.782 0.485 1.478 1.00 0.00 N ATOM 291 CA ALA A 17 9.465 0.540 2.800 1.00 0.00 C ATOM 292 C ALA A 17 10.828 -0.133 2.695 1.00 0.00 C ATOM 293 O ALA A 17 11.739 0.148 3.449 1.00 0.00 O ATOM 294 CB ALA A 17 8.555 -0.228 3.760 1.00 0.00 C ATOM 0 H ALA A 17 8.127 -0.288 1.361 1.00 0.00 H new ATOM 0 HA ALA A 17 9.631 1.561 3.143 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.996 -0.229 4.757 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.577 0.252 3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.443 -1.255 3.412 1.00 0.00 H new ATOM 300 N LYS A 18 10.973 -1.010 1.747 1.00 0.00 N ATOM 301 CA LYS A 18 12.278 -1.703 1.559 1.00 0.00 C ATOM 302 C LYS A 18 13.214 -0.819 0.731 1.00 0.00 C ATOM 303 O LYS A 18 14.373 -1.128 0.535 1.00 0.00 O ATOM 304 CB LYS A 18 11.943 -2.992 0.803 1.00 0.00 C ATOM 305 CG LYS A 18 11.332 -4.012 1.768 1.00 0.00 C ATOM 306 CD LYS A 18 11.519 -5.423 1.206 1.00 0.00 C ATOM 307 CE LYS A 18 11.313 -6.452 2.320 1.00 0.00 C ATOM 308 NZ LYS A 18 9.836 -6.573 2.465 1.00 0.00 N ATOM 0 H LYS A 18 10.241 -1.280 1.089 1.00 0.00 H new ATOM 0 HA LYS A 18 12.781 -1.912 2.503 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.245 -2.779 -0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.844 -3.402 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.807 -3.933 2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.272 -3.804 1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.809 -5.600 0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.518 -5.527 0.782 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.764 -7.410 2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.775 -6.124 3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.616 -7.275 3.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.437 -5.651 2.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.422 -6.878 1.561 1.00 0.00 H new ATOM 322 N LYS A 19 12.711 0.283 0.245 1.00 0.00 N ATOM 323 CA LYS A 19 13.553 1.202 -0.574 1.00 0.00 C ATOM 324 C LYS A 19 13.776 2.519 0.173 1.00 0.00 C ATOM 325 O LYS A 19 14.623 3.314 -0.180 1.00 0.00 O ATOM 326 CB LYS A 19 12.744 1.439 -1.849 1.00 0.00 C ATOM 327 CG LYS A 19 13.687 1.541 -3.048 1.00 0.00 C ATOM 328 CD LYS A 19 12.892 1.970 -4.284 1.00 0.00 C ATOM 329 CE LYS A 19 13.728 2.941 -5.123 1.00 0.00 C ATOM 330 NZ LYS A 19 12.923 3.193 -6.356 1.00 0.00 N ATOM 0 H LYS A 19 11.747 0.588 0.381 1.00 0.00 H new ATOM 0 HA LYS A 19 14.538 0.787 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.037 0.623 -1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.160 2.354 -1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.478 2.262 -2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.170 0.581 -3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.626 1.096 -4.879 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.959 2.446 -3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.916 3.867 -4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.700 2.512 -5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.436 3.851 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.765 2.295 -6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.007 3.609 -6.093 1.00 0.00 H new ATOM 344 N PHE A 20 13.020 2.746 1.204 1.00 0.00 N ATOM 345 CA PHE A 20 13.173 4.004 1.992 1.00 0.00 C ATOM 346 C PHE A 20 12.631 3.794 3.407 1.00 0.00 C ATOM 347 O PHE A 20 13.159 4.324 4.364 1.00 0.00 O ATOM 348 CB PHE A 20 12.339 5.050 1.246 1.00 0.00 C ATOM 349 CG PHE A 20 13.250 6.063 0.590 1.00 0.00 C ATOM 350 CD1 PHE A 20 14.382 6.534 1.267 1.00 0.00 C ATOM 351 CD2 PHE A 20 12.959 6.535 -0.696 1.00 0.00 C ATOM 352 CE1 PHE A 20 15.222 7.475 0.658 1.00 0.00 C ATOM 353 CE2 PHE A 20 13.799 7.475 -1.305 1.00 0.00 C ATOM 354 CZ PHE A 20 14.930 7.945 -0.628 1.00 0.00 C ATOM 0 H PHE A 20 12.296 2.112 1.541 1.00 0.00 H new ATOM 0 HA PHE A 20 14.214 4.313 2.086 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.719 4.564 0.493 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.663 5.551 1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.607 6.171 2.259 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.086 6.173 -1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.095 7.838 1.180 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.574 7.837 -2.297 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.578 8.670 -1.098 1.00 0.00 H new HETATM 364 N NH2 A 21 11.589 3.026 3.580 1.00 0.00 N TER 367 NH2 A 21