USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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+ 143:sc= -0.486 (180deg=-1.53!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -120:sc= -0.0821 (180deg=-0.658) 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+ 148:sc= -0.516 (180deg=-2.17!) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -1.23 F(o=-2.7!,f=-1.2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.758 8.708 8.187 1.00 0.00 N ATOM 2 CA LYS A 1 -12.028 7.628 7.191 1.00 0.00 C ATOM 3 C LYS A 1 -12.023 8.207 5.776 1.00 0.00 C ATOM 4 O LYS A 1 -13.023 8.702 5.294 1.00 0.00 O ATOM 5 CB LYS A 1 -13.415 7.080 7.539 1.00 0.00 C ATOM 6 CG LYS A 1 -13.309 5.580 7.818 1.00 0.00 C ATOM 7 CD LYS A 1 -14.205 5.215 9.004 1.00 0.00 C ATOM 8 CE LYS A 1 -13.361 5.148 10.280 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.881 3.965 11.022 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.328 8.543 9.041 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.749 8.704 8.439 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.008 9.630 7.776 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.269 6.846 7.224 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.815 7.597 8.412 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.107 7.261 6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.607 5.014 6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.275 5.312 8.034 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.996 5.956 9.117 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.690 4.255 8.825 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.302 5.034 10.048 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.462 6.060 10.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.352 3.852 11.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.889 4.105 11.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.765 3.111 10.439 1.00 0.00 H new ATOM 25 N TRP A 2 -10.908 8.149 5.104 1.00 0.00 N ATOM 26 CA TRP A 2 -10.850 8.697 3.723 1.00 0.00 C ATOM 27 C TRP A 2 -9.696 8.082 2.936 1.00 0.00 C ATOM 28 O TRP A 2 -9.298 6.956 3.157 1.00 0.00 O ATOM 29 CB TRP A 2 -10.658 10.207 3.898 1.00 0.00 C ATOM 30 CG TRP A 2 -9.234 10.524 4.234 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.340 11.074 3.382 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.533 10.338 5.499 1.00 0.00 C ATOM 33 NE1 TRP A 2 -7.134 11.237 4.042 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.202 10.797 5.349 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.918 9.819 6.745 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.288 10.746 6.403 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.001 9.762 7.807 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.688 10.226 7.637 1.00 0.00 C ATOM 0 H TRP A 2 -10.037 7.747 5.451 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.753 8.468 3.158 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.944 10.724 2.982 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.313 10.573 4.688 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.535 11.342 2.354 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.297 11.634 3.615 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.927 9.461 6.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.279 11.106 6.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.308 9.358 8.760 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.988 10.181 8.458 1.00 0.00 H new ATOM 49 N LYS A 3 -9.182 8.819 2.003 1.00 0.00 N ATOM 50 CA LYS A 3 -8.064 8.310 1.152 1.00 0.00 C ATOM 51 C LYS A 3 -6.950 7.683 1.995 1.00 0.00 C ATOM 52 O LYS A 3 -6.131 6.937 1.495 1.00 0.00 O ATOM 53 CB LYS A 3 -7.548 9.541 0.406 1.00 0.00 C ATOM 54 CG LYS A 3 -8.432 9.801 -0.815 1.00 0.00 C ATOM 55 CD LYS A 3 -8.176 11.216 -1.341 1.00 0.00 C ATOM 56 CE LYS A 3 -7.079 11.171 -2.409 1.00 0.00 C ATOM 57 NZ LYS A 3 -7.720 10.560 -3.611 1.00 0.00 N ATOM 0 H LYS A 3 -9.488 9.767 1.785 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.402 7.524 0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.555 10.409 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.515 9.385 0.095 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.219 9.068 -1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.482 9.686 -0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.092 11.631 -1.762 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.876 11.871 -0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.704 12.170 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.228 10.578 -2.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.216 9.687 -3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.714 10.337 -3.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.677 11.230 -4.405 1.00 0.00 H new ATOM 71 N LEU A 4 -6.904 7.972 3.260 1.00 0.00 N ATOM 72 CA LEU A 4 -5.831 7.379 4.114 1.00 0.00 C ATOM 73 C LEU A 4 -5.731 5.876 3.854 1.00 0.00 C ATOM 74 O LEU A 4 -4.673 5.285 3.941 1.00 0.00 O ATOM 75 CB LEU A 4 -6.257 7.675 5.562 1.00 0.00 C ATOM 76 CG LEU A 4 -5.848 6.524 6.493 1.00 0.00 C ATOM 77 CD1 LEU A 4 -4.359 6.228 6.313 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.111 6.921 7.947 1.00 0.00 C ATOM 0 H LEU A 4 -7.557 8.589 3.743 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.846 7.796 3.902 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.797 8.604 5.899 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.336 7.820 5.607 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.431 5.637 6.247 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.068 5.411 6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.167 5.944 5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.779 7.118 6.559 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.820 6.103 8.606 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.529 7.809 8.193 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.172 7.134 8.080 1.00 0.00 H new ATOM 90 N PHE A 5 -6.828 5.262 3.543 1.00 0.00 N ATOM 91 CA PHE A 5 -6.823 3.795 3.282 1.00 0.00 C ATOM 92 C PHE A 5 -5.907 3.467 2.110 1.00 0.00 C ATOM 93 O PHE A 5 -5.378 2.379 2.003 1.00 0.00 O ATOM 94 CB PHE A 5 -8.273 3.454 2.952 1.00 0.00 C ATOM 95 CG PHE A 5 -8.902 2.722 4.114 1.00 0.00 C ATOM 96 CD1 PHE A 5 -8.611 3.108 5.429 1.00 0.00 C ATOM 97 CD2 PHE A 5 -9.781 1.659 3.876 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.200 2.430 6.505 1.00 0.00 C ATOM 99 CE2 PHE A 5 -10.369 0.981 4.951 1.00 0.00 C ATOM 100 CZ PHE A 5 -10.079 1.368 6.265 1.00 0.00 C ATOM 0 H PHE A 5 -7.739 5.712 3.456 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.453 3.222 4.133 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.831 4.366 2.739 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.316 2.837 2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.933 3.928 5.614 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.006 1.361 2.862 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.976 2.727 7.519 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.046 0.160 4.767 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.534 0.846 7.094 1.00 0.00 H new ATOM 110 N LYS A 6 -5.706 4.405 1.239 1.00 0.00 N ATOM 111 CA LYS A 6 -4.809 4.152 0.079 1.00 0.00 C ATOM 112 C LYS A 6 -3.375 3.949 0.585 1.00 0.00 C ATOM 113 O LYS A 6 -2.496 3.537 -0.145 1.00 0.00 O ATOM 114 CB LYS A 6 -4.955 5.394 -0.823 1.00 0.00 C ATOM 115 CG LYS A 6 -3.696 6.268 -0.779 1.00 0.00 C ATOM 116 CD LYS A 6 -3.772 7.317 -1.891 1.00 0.00 C ATOM 117 CE LYS A 6 -2.383 7.905 -2.141 1.00 0.00 C ATOM 118 NZ LYS A 6 -2.584 8.906 -3.227 1.00 0.00 N ATOM 0 H LYS A 6 -6.121 5.336 1.276 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.062 3.252 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.146 5.080 -1.849 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.817 5.979 -0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.611 6.756 0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.806 5.651 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.156 6.864 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.467 8.108 -1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.983 8.372 -1.241 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.674 7.133 -2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.675 9.355 -3.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.959 8.430 -4.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.258 9.631 -2.910 1.00 0.00 H new ATOM 132 N LYS A 7 -3.144 4.222 1.840 1.00 0.00 N ATOM 133 CA LYS A 7 -1.783 4.034 2.409 1.00 0.00 C ATOM 134 C LYS A 7 -1.572 2.561 2.751 1.00 0.00 C ATOM 135 O LYS A 7 -0.460 2.078 2.824 1.00 0.00 O ATOM 136 CB LYS A 7 -1.753 4.892 3.675 1.00 0.00 C ATOM 137 CG LYS A 7 -0.495 4.566 4.481 1.00 0.00 C ATOM 138 CD LYS A 7 -0.895 3.997 5.843 1.00 0.00 C ATOM 139 CE LYS A 7 0.271 3.195 6.426 1.00 0.00 C ATOM 140 NZ LYS A 7 -0.367 2.155 7.280 1.00 0.00 N ATOM 0 H LYS A 7 -3.843 4.568 2.497 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.995 4.323 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.765 5.949 3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.642 4.703 4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.120 3.846 3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.108 5.464 4.613 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.168 4.806 6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.772 3.359 5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.873 2.744 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.936 3.832 7.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.369 1.564 7.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.928 2.614 8.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.989 1.560 6.696 1.00 0.00 H new ATOM 154 N ILE A 8 -2.639 1.847 2.953 1.00 0.00 N ATOM 155 CA ILE A 8 -2.515 0.397 3.284 1.00 0.00 C ATOM 156 C ILE A 8 -2.111 -0.393 2.036 1.00 0.00 C ATOM 157 O ILE A 8 -1.606 -1.495 2.123 1.00 0.00 O ATOM 158 CB ILE A 8 -3.904 -0.026 3.763 1.00 0.00 C ATOM 159 CG1 ILE A 8 -4.131 0.494 5.184 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.001 -1.553 3.760 1.00 0.00 C ATOM 161 CD1 ILE A 8 -4.356 2.005 5.143 1.00 0.00 C ATOM 0 H ILE A 8 -3.594 2.201 2.904 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.754 0.210 4.041 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.661 0.388 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.993 -0.001 5.631 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.270 0.261 5.810 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.991 -1.855 4.101 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.836 -1.926 2.749 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.245 -1.967 4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.518 2.376 6.155 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.480 2.492 4.714 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.231 2.226 4.531 1.00 0.00 H new ATOM 173 N GLY A 9 -2.330 0.163 0.874 1.00 0.00 N ATOM 174 CA GLY A 9 -1.956 -0.552 -0.381 1.00 0.00 C ATOM 175 C GLY A 9 -0.669 0.051 -0.945 1.00 0.00 C ATOM 176 O GLY A 9 -0.391 -0.038 -2.124 1.00 0.00 O ATOM 0 H GLY A 9 -2.752 1.082 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.815 -1.614 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.760 -0.470 -1.113 1.00 0.00 H new ATOM 180 N ILE A 10 0.119 0.666 -0.106 1.00 0.00 N ATOM 181 CA ILE A 10 1.393 1.281 -0.580 1.00 0.00 C ATOM 182 C ILE A 10 2.375 1.394 0.578 1.00 0.00 C ATOM 183 O ILE A 10 3.560 1.166 0.442 1.00 0.00 O ATOM 184 CB ILE A 10 0.989 2.658 -1.099 1.00 0.00 C ATOM 185 CG1 ILE A 10 2.003 3.130 -2.144 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.932 3.670 0.051 1.00 0.00 C ATOM 187 CD1 ILE A 10 1.260 3.628 -3.386 1.00 0.00 C ATOM 0 H ILE A 10 -0.065 0.770 0.892 1.00 0.00 H new ATOM 0 HA ILE A 10 1.888 0.691 -1.351 1.00 0.00 H new ATOM 0 HB ILE A 10 0.000 2.584 -1.552 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.621 3.928 -1.732 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.673 2.313 -2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.642 4.646 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.200 3.341 0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.913 3.743 0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.981 3.964 -4.131 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.661 2.817 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.608 4.457 -3.112 1.00 0.00 H new ATOM 199 N GLY A 11 1.869 1.746 1.716 1.00 0.00 N ATOM 200 CA GLY A 11 2.741 1.884 2.919 1.00 0.00 C ATOM 201 C GLY A 11 3.702 0.704 2.966 1.00 0.00 C ATOM 202 O GLY A 11 4.882 0.835 2.707 1.00 0.00 O ATOM 0 H GLY A 11 0.882 1.947 1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.296 2.821 2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.134 1.913 3.824 1.00 0.00 H new ATOM 206 N LYS A 12 3.198 -0.449 3.268 1.00 0.00 N ATOM 207 CA LYS A 12 4.069 -1.659 3.305 1.00 0.00 C ATOM 208 C LYS A 12 4.688 -1.873 1.921 1.00 0.00 C ATOM 209 O LYS A 12 5.646 -2.600 1.753 1.00 0.00 O ATOM 210 CB LYS A 12 3.137 -2.812 3.674 1.00 0.00 C ATOM 211 CG LYS A 12 3.924 -4.123 3.705 1.00 0.00 C ATOM 212 CD LYS A 12 3.058 -5.253 3.141 1.00 0.00 C ATOM 213 CE LYS A 12 2.247 -5.894 4.271 1.00 0.00 C ATOM 214 NZ LYS A 12 1.166 -4.913 4.573 1.00 0.00 N ATOM 0 H LYS A 12 2.217 -0.614 3.493 1.00 0.00 H new ATOM 0 HA LYS A 12 4.889 -1.573 4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.682 -2.627 4.647 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.325 -2.881 2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.838 -4.024 3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.223 -4.356 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.388 -4.863 2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.688 -6.003 2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.834 -6.855 3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.868 -6.079 5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.313 -5.421 4.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.481 -4.272 5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.949 -4.361 3.718 1.00 0.00 H new ATOM 228 N PHE A 13 4.138 -1.223 0.937 1.00 0.00 N ATOM 229 CA PHE A 13 4.660 -1.338 -0.452 1.00 0.00 C ATOM 230 C PHE A 13 5.928 -0.506 -0.598 1.00 0.00 C ATOM 231 O PHE A 13 6.898 -0.911 -1.207 1.00 0.00 O ATOM 232 CB PHE A 13 3.540 -0.748 -1.308 1.00 0.00 C ATOM 233 CG PHE A 13 3.458 -1.445 -2.642 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.533 -2.208 -3.100 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.298 -1.323 -3.421 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.457 -2.856 -4.337 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.221 -1.972 -4.661 1.00 0.00 C ATOM 238 CZ PHE A 13 3.301 -2.739 -5.119 1.00 0.00 C ATOM 0 H PHE A 13 3.333 -0.605 1.038 1.00 0.00 H new ATOM 0 HA PHE A 13 4.915 -2.360 -0.733 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.589 -0.843 -0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.716 0.317 -1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.425 -2.298 -2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.467 -0.731 -3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.290 -3.447 -4.689 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.329 -1.881 -5.264 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.242 -3.239 -6.074 1.00 0.00 H new ATOM 248 N LEU A 14 5.912 0.662 -0.038 1.00 0.00 N ATOM 249 CA LEU A 14 7.098 1.558 -0.123 1.00 0.00 C ATOM 250 C LEU A 14 8.262 0.968 0.670 1.00 0.00 C ATOM 251 O LEU A 14 9.381 1.435 0.589 1.00 0.00 O ATOM 252 CB LEU A 14 6.638 2.887 0.482 1.00 0.00 C ATOM 253 CG LEU A 14 7.034 4.040 -0.443 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.566 3.744 -1.870 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.375 5.332 0.046 1.00 0.00 C ATOM 0 H LEU A 14 5.121 1.043 0.482 1.00 0.00 H new ATOM 0 HA LEU A 14 7.451 1.685 -1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.557 2.878 0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.089 3.025 1.465 1.00 0.00 H new ATOM 0 HG LEU A 14 8.118 4.152 -0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.850 4.568 -2.524 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.032 2.824 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.482 3.629 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.656 6.155 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.291 5.214 0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.708 5.549 1.061 1.00 0.00 H new ATOM 267 N HIS A 15 8.012 -0.063 1.424 1.00 0.00 N ATOM 268 CA HIS A 15 9.116 -0.689 2.203 1.00 0.00 C ATOM 269 C HIS A 15 10.257 -1.035 1.255 1.00 0.00 C ATOM 270 O HIS A 15 11.418 -0.811 1.534 1.00 0.00 O ATOM 271 CB HIS A 15 8.516 -1.960 2.806 1.00 0.00 C ATOM 272 CG HIS A 15 8.098 -1.699 4.226 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.041 -1.003 4.759 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 8.811 -2.191 5.308 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 7.097 -1.060 6.149 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 8.182 -1.787 6.426 1.00 0.00 N flip ATOM 0 H HIS A 15 7.096 -0.498 1.535 1.00 0.00 H new ATOM 0 HA HIS A 15 9.512 -0.032 2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.657 -2.283 2.218 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.246 -2.769 2.775 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.709 -2.790 5.262 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.410 -0.612 6.852 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.496 -2.009 7.371 1.00 0.00 H new ATOM 284 N SER A 16 9.914 -1.569 0.126 1.00 0.00 N ATOM 285 CA SER A 16 10.941 -1.937 -0.886 1.00 0.00 C ATOM 286 C SER A 16 11.397 -0.691 -1.634 1.00 0.00 C ATOM 287 O SER A 16 12.515 -0.600 -2.104 1.00 0.00 O ATOM 288 CB SER A 16 10.224 -2.897 -1.832 1.00 0.00 C ATOM 289 OG SER A 16 11.183 -3.570 -2.637 1.00 0.00 O ATOM 0 H SER A 16 8.952 -1.771 -0.147 1.00 0.00 H new ATOM 0 HA SER A 16 11.829 -2.387 -0.442 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.641 -3.620 -1.261 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.524 -2.349 -2.463 1.00 0.00 H new ATOM 0 HG SER A 16 10.725 -4.188 -3.244 1.00 0.00 H new ATOM 295 N ALA A 17 10.532 0.269 -1.741 1.00 0.00 N ATOM 296 CA ALA A 17 10.890 1.529 -2.452 1.00 0.00 C ATOM 297 C ALA A 17 11.762 2.405 -1.555 1.00 0.00 C ATOM 298 O ALA A 17 12.290 3.414 -1.978 1.00 0.00 O ATOM 299 CB ALA A 17 9.556 2.217 -2.742 1.00 0.00 C ATOM 0 H ALA A 17 9.584 0.240 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 17 11.456 1.343 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.737 3.155 -3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.939 1.568 -3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.039 2.419 -1.804 1.00 0.00 H new ATOM 305 N LYS A 18 11.928 2.021 -0.319 1.00 0.00 N ATOM 306 CA LYS A 18 12.780 2.832 0.596 1.00 0.00 C ATOM 307 C LYS A 18 14.240 2.685 0.184 1.00 0.00 C ATOM 308 O LYS A 18 15.080 3.502 0.504 1.00 0.00 O ATOM 309 CB LYS A 18 12.546 2.254 1.990 1.00 0.00 C ATOM 310 CG LYS A 18 12.838 3.326 3.041 1.00 0.00 C ATOM 311 CD LYS A 18 13.288 2.657 4.340 1.00 0.00 C ATOM 312 CE LYS A 18 13.890 3.709 5.273 1.00 0.00 C ATOM 313 NZ LYS A 18 15.255 3.203 5.589 1.00 0.00 N ATOM 0 H LYS A 18 11.513 1.186 0.095 1.00 0.00 H new ATOM 0 HA LYS A 18 12.537 3.894 0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.517 1.908 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.189 1.388 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.613 4.002 2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.947 3.928 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.441 2.169 4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.023 1.881 4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.932 4.686 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.292 3.824 6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.734 3.871 6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.183 2.274 6.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.803 3.110 4.710 1.00 0.00 H new ATOM 327 N LYS A 19 14.533 1.648 -0.538 1.00 0.00 N ATOM 328 CA LYS A 19 15.929 1.424 -1.004 1.00 0.00 C ATOM 329 C LYS A 19 16.261 2.411 -2.125 1.00 0.00 C ATOM 330 O LYS A 19 17.389 2.515 -2.565 1.00 0.00 O ATOM 331 CB LYS A 19 15.937 -0.020 -1.520 1.00 0.00 C ATOM 332 CG LYS A 19 17.075 -0.210 -2.529 1.00 0.00 C ATOM 333 CD LYS A 19 18.420 -0.073 -1.816 1.00 0.00 C ATOM 334 CE LYS A 19 19.475 0.416 -2.808 1.00 0.00 C ATOM 335 NZ LYS A 19 20.016 -0.823 -3.434 1.00 0.00 N ATOM 0 H LYS A 19 13.862 0.937 -0.830 1.00 0.00 H new ATOM 0 HA LYS A 19 16.671 1.576 -0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.059 -0.712 -0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.981 -0.252 -1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.999 -1.191 -2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.997 0.531 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.334 0.628 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 19 18.719 -1.032 -1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.038 1.078 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.260 0.979 -2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.748 -0.570 -4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.432 -1.430 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.247 -1.335 -3.912 1.00 0.00 H new ATOM 349 N PHE A 20 15.280 3.127 -2.591 1.00 0.00 N ATOM 350 CA PHE A 20 15.517 4.105 -3.689 1.00 0.00 C ATOM 351 C PHE A 20 15.034 5.499 -3.275 1.00 0.00 C ATOM 352 O PHE A 20 14.160 5.633 -2.441 1.00 0.00 O ATOM 353 CB PHE A 20 14.692 3.571 -4.858 1.00 0.00 C ATOM 354 CG PHE A 20 15.200 2.201 -5.241 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.255 2.076 -6.153 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.621 1.058 -4.679 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.728 0.807 -6.505 1.00 0.00 C ATOM 358 CE2 PHE A 20 15.094 -0.211 -5.031 1.00 0.00 C ATOM 359 CZ PHE A 20 16.148 -0.337 -5.943 1.00 0.00 C ATOM 0 H PHE A 20 14.317 3.078 -2.257 1.00 0.00 H new ATOM 0 HA PHE A 20 16.573 4.205 -3.941 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.639 3.517 -4.581 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.763 4.249 -5.708 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.703 2.959 -6.585 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.809 1.155 -3.974 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.540 0.710 -7.210 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.646 -1.093 -4.599 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.514 -1.316 -6.213 1.00 0.00 H new HETATM 369 N NH2 A 21 15.573 6.551 -3.828 1.00 0.00 N TER 372 NH2 A 21