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+ -139:sc= -0.289 (180deg=-2.23!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -150:sc= -0.149 (180deg=-1.42!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -0.0426 X(o=-0.043,f=-0.27) 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 -14.470 2.158 4.225 1.00 0.00 N ATOM 2 CA LYS A 1 -15.039 1.248 3.192 1.00 0.00 C ATOM 3 C LYS A 1 -13.912 0.629 2.359 1.00 0.00 C ATOM 4 O LYS A 1 -12.765 1.015 2.468 1.00 0.00 O ATOM 5 CB LYS A 1 -15.926 2.141 2.325 1.00 0.00 C ATOM 6 CG LYS A 1 -17.035 2.748 3.188 1.00 0.00 C ATOM 7 CD LYS A 1 -17.461 4.095 2.602 1.00 0.00 C ATOM 8 CE LYS A 1 -18.110 4.945 3.697 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.150 6.057 3.939 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.984 2.032 5.120 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.465 1.934 4.369 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.563 3.144 3.908 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.600 0.422 3.628 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.330 2.932 1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.360 1.561 1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.889 2.072 3.230 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.683 2.880 4.211 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.596 4.614 2.189 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.163 3.942 1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -19.081 5.324 3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.276 4.362 4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.525 6.684 4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.237 5.666 4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.017 6.598 3.061 1.00 0.00 H new ATOM 25 N LEU A 2 -14.228 -0.329 1.531 1.00 0.00 N ATOM 26 CA LEU A 2 -13.173 -0.972 0.695 1.00 0.00 C ATOM 27 C LEU A 2 -13.115 -0.313 -0.687 1.00 0.00 C ATOM 28 O LEU A 2 -13.416 -0.931 -1.689 1.00 0.00 O ATOM 29 CB LEU A 2 -13.609 -2.433 0.568 1.00 0.00 C ATOM 30 CG LEU A 2 -12.692 -3.322 1.410 1.00 0.00 C ATOM 31 CD1 LEU A 2 -13.514 -4.447 2.042 1.00 0.00 C ATOM 32 CD2 LEU A 2 -11.610 -3.927 0.513 1.00 0.00 C ATOM 0 H LEU A 2 -15.171 -0.695 1.397 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.181 -0.875 1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.642 -2.544 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.573 -2.743 -0.476 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.226 -2.726 2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.862 -5.081 2.642 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.289 -4.019 2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.978 -5.044 1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.955 -4.561 1.110 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.078 -4.524 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.025 -3.127 0.058 1.00 0.00 H new ATOM 44 N LYS A 3 -12.731 0.934 -0.753 1.00 0.00 N ATOM 45 CA LYS A 3 -12.659 1.616 -2.078 1.00 0.00 C ATOM 46 C LYS A 3 -11.270 1.442 -2.689 1.00 0.00 C ATOM 47 O LYS A 3 -10.760 2.311 -3.369 1.00 0.00 O ATOM 48 CB LYS A 3 -12.954 3.089 -1.792 1.00 0.00 C ATOM 49 CG LYS A 3 -13.091 3.851 -3.112 1.00 0.00 C ATOM 50 CD LYS A 3 -14.567 3.926 -3.508 1.00 0.00 C ATOM 51 CE LYS A 3 -14.681 3.991 -5.036 1.00 0.00 C ATOM 52 NZ LYS A 3 -15.123 5.382 -5.353 1.00 0.00 N ATOM 0 H LYS A 3 -12.466 1.507 0.048 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.368 1.200 -2.794 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.872 3.180 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.153 3.521 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.680 4.855 -3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.519 3.351 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.101 3.055 -3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.031 4.805 -3.060 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.725 3.767 -5.509 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.399 3.259 -5.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.219 5.489 -6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -16.040 5.567 -4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.418 6.060 -4.999 1.00 0.00 H new ATOM 66 N LEU A 4 -10.669 0.313 -2.464 1.00 0.00 N ATOM 67 CA LEU A 4 -9.326 0.044 -3.039 1.00 0.00 C ATOM 68 C LEU A 4 -9.330 -1.360 -3.636 1.00 0.00 C ATOM 69 O LEU A 4 -8.303 -1.986 -3.805 1.00 0.00 O ATOM 70 CB LEU A 4 -8.352 0.136 -1.865 1.00 0.00 C ATOM 71 CG LEU A 4 -7.916 1.592 -1.681 1.00 0.00 C ATOM 72 CD1 LEU A 4 -8.743 2.238 -0.568 1.00 0.00 C ATOM 73 CD2 LEU A 4 -6.432 1.637 -1.305 1.00 0.00 C ATOM 0 H LEU A 4 -11.055 -0.444 -1.900 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.048 0.744 -3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.826 -0.231 -0.955 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.483 -0.495 -2.049 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.073 2.137 -2.612 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.432 3.274 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.799 2.207 -0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.588 1.693 0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.121 2.673 -1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.276 1.091 -0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.842 1.179 -2.098 1.00 0.00 H new ATOM 85 N PHE A 5 -10.498 -1.857 -3.948 1.00 0.00 N ATOM 86 CA PHE A 5 -10.599 -3.228 -4.530 1.00 0.00 C ATOM 87 C PHE A 5 -9.566 -3.414 -5.636 1.00 0.00 C ATOM 88 O PHE A 5 -9.146 -4.514 -5.936 1.00 0.00 O ATOM 89 CB PHE A 5 -12.016 -3.317 -5.095 1.00 0.00 C ATOM 90 CG PHE A 5 -12.775 -4.405 -4.377 1.00 0.00 C ATOM 91 CD1 PHE A 5 -13.049 -4.281 -3.010 1.00 0.00 C ATOM 92 CD2 PHE A 5 -13.203 -5.539 -5.076 1.00 0.00 C ATOM 93 CE1 PHE A 5 -13.752 -5.290 -2.342 1.00 0.00 C ATOM 94 CE2 PHE A 5 -13.906 -6.549 -4.409 1.00 0.00 C ATOM 95 CZ PHE A 5 -14.181 -6.425 -3.042 1.00 0.00 C ATOM 0 H PHE A 5 -11.387 -1.372 -3.825 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.408 -4.004 -3.789 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.528 -2.362 -4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.980 -3.528 -6.164 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -12.718 -3.406 -2.470 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.991 -5.635 -6.131 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -13.964 -5.194 -1.287 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -14.236 -7.424 -4.949 1.00 0.00 H new ATOM 0 HZ PHE A 5 -14.724 -7.204 -2.527 1.00 0.00 H new ATOM 105 N LYS A 6 -9.154 -2.341 -6.236 1.00 0.00 N ATOM 106 CA LYS A 6 -8.141 -2.433 -7.325 1.00 0.00 C ATOM 107 C LYS A 6 -6.739 -2.446 -6.728 1.00 0.00 C ATOM 108 O LYS A 6 -5.900 -3.251 -7.080 1.00 0.00 O ATOM 109 CB LYS A 6 -8.353 -1.178 -8.170 1.00 0.00 C ATOM 110 CG LYS A 6 -9.847 -0.983 -8.433 1.00 0.00 C ATOM 111 CD LYS A 6 -10.306 0.334 -7.804 1.00 0.00 C ATOM 112 CE LYS A 6 -10.249 1.446 -8.853 1.00 0.00 C ATOM 113 NZ LYS A 6 -10.026 2.698 -8.075 1.00 0.00 N ATOM 0 H LYS A 6 -9.474 -1.397 -6.021 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.246 -3.342 -7.917 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.948 -0.307 -7.654 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.816 -1.268 -9.114 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.040 -0.973 -9.506 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.413 -1.815 -8.015 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.321 0.232 -7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.669 0.586 -6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.442 1.275 -9.566 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.175 1.497 -9.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.975 3.507 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.813 2.838 -7.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.134 2.624 -7.546 1.00 0.00 H new ATOM 127 N LYS A 7 -6.491 -1.552 -5.824 1.00 0.00 N ATOM 128 CA LYS A 7 -5.149 -1.481 -5.177 1.00 0.00 C ATOM 129 C LYS A 7 -5.077 -2.440 -3.986 1.00 0.00 C ATOM 130 O LYS A 7 -4.454 -2.153 -2.984 1.00 0.00 O ATOM 131 CB LYS A 7 -5.011 -0.035 -4.700 1.00 0.00 C ATOM 132 CG LYS A 7 -5.392 0.925 -5.830 1.00 0.00 C ATOM 133 CD LYS A 7 -5.712 2.299 -5.240 1.00 0.00 C ATOM 134 CE LYS A 7 -6.006 3.284 -6.373 1.00 0.00 C ATOM 135 NZ LYS A 7 -4.736 3.371 -7.148 1.00 0.00 N ATOM 0 H LYS A 7 -7.163 -0.858 -5.498 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.351 -1.765 -5.863 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.652 0.135 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.987 0.155 -4.379 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.574 1.005 -6.546 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.255 0.540 -6.374 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.571 2.229 -4.572 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.872 2.655 -4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.827 2.933 -6.998 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.298 4.259 -5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.655 4.315 -7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.929 3.209 -6.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.736 2.649 -7.897 1.00 0.00 H new ATOM 149 N ILE A 8 -5.711 -3.576 -4.083 1.00 0.00 N ATOM 150 CA ILE A 8 -5.677 -4.546 -2.950 1.00 0.00 C ATOM 151 C ILE A 8 -4.249 -5.024 -2.704 1.00 0.00 C ATOM 152 O ILE A 8 -3.924 -5.544 -1.655 1.00 0.00 O ATOM 153 CB ILE A 8 -6.555 -5.708 -3.402 1.00 0.00 C ATOM 154 CG1 ILE A 8 -7.986 -5.210 -3.619 1.00 0.00 C ATOM 155 CG2 ILE A 8 -6.542 -6.804 -2.335 1.00 0.00 C ATOM 156 CD1 ILE A 8 -8.677 -5.013 -2.267 1.00 0.00 C ATOM 0 H ILE A 8 -6.250 -3.875 -4.896 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.028 -4.103 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.170 -6.115 -4.337 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.974 -4.271 -4.172 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.543 -5.927 -4.221 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.170 -7.634 -2.659 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.521 -7.157 -2.188 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.926 -6.403 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.695 -4.658 -2.427 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.703 -5.961 -1.730 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.125 -4.279 -1.680 1.00 0.00 H new ATOM 168 N GLY A 9 -3.399 -4.855 -3.670 1.00 0.00 N ATOM 169 CA GLY A 9 -1.987 -5.304 -3.507 1.00 0.00 C ATOM 170 C GLY A 9 -1.026 -4.207 -3.972 1.00 0.00 C ATOM 171 O GLY A 9 0.177 -4.363 -3.915 1.00 0.00 O ATOM 0 H GLY A 9 -3.617 -4.425 -4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.794 -5.548 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.818 -6.214 -4.083 1.00 0.00 H new ATOM 175 N ILE A 10 -1.539 -3.099 -4.432 1.00 0.00 N ATOM 176 CA ILE A 10 -0.636 -2.006 -4.897 1.00 0.00 C ATOM 177 C ILE A 10 -0.598 -0.867 -3.877 1.00 0.00 C ATOM 178 O ILE A 10 -0.259 0.254 -4.199 1.00 0.00 O ATOM 179 CB ILE A 10 -1.234 -1.522 -6.218 1.00 0.00 C ATOM 180 CG1 ILE A 10 -1.255 -2.680 -7.219 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.381 -0.379 -6.774 1.00 0.00 C ATOM 182 CD1 ILE A 10 -1.678 -2.160 -8.594 1.00 0.00 C ATOM 0 H ILE A 10 -2.537 -2.903 -4.506 1.00 0.00 H new ATOM 0 HA ILE A 10 0.390 -2.353 -5.018 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.251 -1.167 -6.052 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.268 -3.139 -7.280 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.946 -3.453 -6.883 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.806 -0.033 -7.716 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.365 0.444 -6.059 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.636 -0.733 -6.943 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.693 -2.985 -9.306 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.673 -1.721 -8.527 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.970 -1.403 -8.930 1.00 0.00 H new ATOM 194 N GLY A 11 -0.936 -1.141 -2.648 1.00 0.00 N ATOM 195 CA GLY A 11 -0.907 -0.067 -1.616 1.00 0.00 C ATOM 196 C GLY A 11 0.425 -0.115 -0.883 1.00 0.00 C ATOM 197 O GLY A 11 1.031 0.897 -0.593 1.00 0.00 O ATOM 0 H GLY A 11 -1.230 -2.059 -2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.043 0.908 -2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.728 -0.200 -0.912 1.00 0.00 H new ATOM 201 N LYS A 12 0.885 -1.289 -0.594 1.00 0.00 N ATOM 202 CA LYS A 12 2.188 -1.432 0.111 1.00 0.00 C ATOM 203 C LYS A 12 3.329 -1.400 -0.905 1.00 0.00 C ATOM 204 O LYS A 12 4.491 -1.422 -0.553 1.00 0.00 O ATOM 205 CB LYS A 12 2.118 -2.792 0.806 1.00 0.00 C ATOM 206 CG LYS A 12 2.037 -2.585 2.319 1.00 0.00 C ATOM 207 CD LYS A 12 2.777 -3.719 3.029 1.00 0.00 C ATOM 208 CE LYS A 12 4.207 -3.272 3.346 1.00 0.00 C ATOM 209 NZ LYS A 12 4.691 -4.219 4.391 1.00 0.00 N ATOM 0 H LYS A 12 0.415 -2.167 -0.815 1.00 0.00 H new ATOM 0 HA LYS A 12 2.370 -0.627 0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.247 -3.347 0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.997 -3.386 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.476 -1.625 2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.995 -2.560 2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.256 -3.989 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.793 -4.608 2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.837 -3.310 2.458 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.227 -2.244 3.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.666 -3.973 4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.077 -4.156 5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.668 -5.189 4.017 1.00 0.00 H new ATOM 223 N PHE A 13 3.002 -1.344 -2.167 1.00 0.00 N ATOM 224 CA PHE A 13 4.063 -1.304 -3.210 1.00 0.00 C ATOM 225 C PHE A 13 4.618 0.110 -3.326 1.00 0.00 C ATOM 226 O PHE A 13 5.737 0.322 -3.749 1.00 0.00 O ATOM 227 CB PHE A 13 3.362 -1.720 -4.504 1.00 0.00 C ATOM 228 CG PHE A 13 3.929 -3.030 -4.994 1.00 0.00 C ATOM 229 CD1 PHE A 13 4.058 -4.112 -4.115 1.00 0.00 C ATOM 230 CD2 PHE A 13 4.322 -3.164 -6.331 1.00 0.00 C ATOM 231 CE1 PHE A 13 4.579 -5.328 -4.573 1.00 0.00 C ATOM 232 CE2 PHE A 13 4.844 -4.380 -6.789 1.00 0.00 C ATOM 233 CZ PHE A 13 4.973 -5.462 -5.910 1.00 0.00 C ATOM 0 H PHE A 13 2.045 -1.324 -2.520 1.00 0.00 H new ATOM 0 HA PHE A 13 4.903 -1.959 -2.979 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.290 -1.819 -4.332 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.494 -0.949 -5.264 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.756 -4.009 -3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.223 -2.329 -7.009 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.677 -6.163 -3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.147 -4.483 -7.820 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.376 -6.400 -6.263 1.00 0.00 H new ATOM 243 N LEU A 14 3.843 1.077 -2.938 1.00 0.00 N ATOM 244 CA LEU A 14 4.320 2.488 -3.005 1.00 0.00 C ATOM 245 C LEU A 14 5.226 2.770 -1.812 1.00 0.00 C ATOM 246 O LEU A 14 6.110 3.605 -1.858 1.00 0.00 O ATOM 247 CB LEU A 14 3.055 3.345 -2.942 1.00 0.00 C ATOM 248 CG LEU A 14 3.317 4.696 -3.608 1.00 0.00 C ATOM 249 CD1 LEU A 14 2.848 4.646 -5.063 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.548 5.788 -2.861 1.00 0.00 C ATOM 0 H LEU A 14 2.897 0.955 -2.576 1.00 0.00 H new ATOM 0 HA LEU A 14 4.894 2.697 -3.908 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.233 2.835 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.754 3.492 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 14 4.384 4.917 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.034 5.609 -5.539 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.394 3.867 -5.595 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.781 4.427 -5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.733 6.752 -3.334 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.481 5.568 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.881 5.823 -1.824 1.00 0.00 H new ATOM 262 N HIS A 15 5.011 2.061 -0.749 1.00 0.00 N ATOM 263 CA HIS A 15 5.841 2.244 0.467 1.00 0.00 C ATOM 264 C HIS A 15 7.101 1.401 0.358 1.00 0.00 C ATOM 265 O HIS A 15 8.168 1.778 0.801 1.00 0.00 O ATOM 266 CB HIS A 15 4.956 1.739 1.599 1.00 0.00 C ATOM 267 CG HIS A 15 5.193 2.565 2.833 1.00 0.00 C ATOM 268 ND1 HIS A 15 6.434 3.104 3.134 1.00 0.00 N ATOM 269 CD2 HIS A 15 4.358 2.955 3.851 1.00 0.00 C ATOM 270 CE1 HIS A 15 6.312 3.782 4.289 1.00 0.00 C ATOM 271 NE2 HIS A 15 5.067 3.724 4.769 1.00 0.00 N ATOM 0 H HIS A 15 4.284 1.350 -0.668 1.00 0.00 H new ATOM 0 HA HIS A 15 6.159 3.275 0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.907 1.796 1.307 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.173 0.691 1.804 1.00 0.00 H new ATOM 0 HD1 HIS A 15 7.285 3.005 2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.311 2.703 3.928 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.122 4.309 4.770 1.00 0.00 H new ATOM 279 N SER A 16 6.973 0.257 -0.233 1.00 0.00 N ATOM 280 CA SER A 16 8.149 -0.644 -0.389 1.00 0.00 C ATOM 281 C SER A 16 9.222 0.033 -1.238 1.00 0.00 C ATOM 282 O SER A 16 10.380 -0.338 -1.214 1.00 0.00 O ATOM 283 CB SER A 16 7.609 -1.887 -1.094 1.00 0.00 C ATOM 284 OG SER A 16 8.308 -3.033 -0.626 1.00 0.00 O ATOM 0 H SER A 16 6.100 -0.101 -0.620 1.00 0.00 H new ATOM 0 HA SER A 16 8.610 -0.890 0.568 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.542 -1.994 -0.901 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.730 -1.789 -2.173 1.00 0.00 H new ATOM 0 HG SER A 16 7.963 -3.833 -1.075 1.00 0.00 H new ATOM 290 N ALA A 17 8.845 1.028 -1.981 1.00 0.00 N ATOM 291 CA ALA A 17 9.840 1.740 -2.833 1.00 0.00 C ATOM 292 C ALA A 17 10.353 2.982 -2.114 1.00 0.00 C ATOM 293 O ALA A 17 11.432 3.470 -2.382 1.00 0.00 O ATOM 294 CB ALA A 17 9.083 2.122 -4.104 1.00 0.00 C ATOM 0 H ALA A 17 7.891 1.383 -2.038 1.00 0.00 H new ATOM 0 HA ALA A 17 10.710 1.122 -3.055 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.753 2.651 -4.781 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.712 1.220 -4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.243 2.767 -3.847 1.00 0.00 H new ATOM 300 N LYS A 18 9.589 3.490 -1.196 1.00 0.00 N ATOM 301 CA LYS A 18 10.032 4.699 -0.445 1.00 0.00 C ATOM 302 C LYS A 18 10.911 4.284 0.739 1.00 0.00 C ATOM 303 O LYS A 18 11.323 5.103 1.537 1.00 0.00 O ATOM 304 CB LYS A 18 8.745 5.366 0.041 1.00 0.00 C ATOM 305 CG LYS A 18 8.766 6.848 -0.343 1.00 0.00 C ATOM 306 CD LYS A 18 8.522 6.993 -1.847 1.00 0.00 C ATOM 307 CE LYS A 18 7.254 7.821 -2.081 1.00 0.00 C ATOM 308 NZ LYS A 18 6.812 7.470 -3.460 1.00 0.00 N ATOM 0 H LYS A 18 8.675 3.123 -0.930 1.00 0.00 H new ATOM 0 HA LYS A 18 10.625 5.376 -1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.878 4.876 -0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.653 5.260 1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.001 7.389 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.726 7.290 -0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.377 7.476 -2.320 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.417 6.010 -2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.485 7.581 -1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.458 8.888 -1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.947 7.999 -3.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.561 7.716 -4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.619 6.450 -3.513 1.00 0.00 H new ATOM 322 N LYS A 19 11.203 3.015 0.857 1.00 0.00 N ATOM 323 CA LYS A 19 12.057 2.545 1.986 1.00 0.00 C ATOM 324 C LYS A 19 13.122 1.568 1.477 1.00 0.00 C ATOM 325 O LYS A 19 13.909 1.043 2.240 1.00 0.00 O ATOM 326 CB LYS A 19 11.097 1.837 2.944 1.00 0.00 C ATOM 327 CG LYS A 19 10.537 2.847 3.949 1.00 0.00 C ATOM 328 CD LYS A 19 11.108 2.557 5.339 1.00 0.00 C ATOM 329 CE LYS A 19 12.484 3.212 5.475 1.00 0.00 C ATOM 330 NZ LYS A 19 13.435 2.075 5.620 1.00 0.00 N ATOM 0 H LYS A 19 10.887 2.284 0.220 1.00 0.00 H new ATOM 0 HA LYS A 19 12.585 3.366 2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.283 1.376 2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.617 1.036 3.469 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.795 3.861 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.449 2.788 3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.435 2.939 6.107 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.189 1.481 5.493 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.722 3.817 4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.523 3.873 6.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.403 2.442 5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.187 1.521 6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.380 1.467 4.778 1.00 0.00 H new ATOM 344 N PHE A 20 13.158 1.321 0.194 1.00 0.00 N ATOM 345 CA PHE A 20 14.178 0.380 -0.355 1.00 0.00 C ATOM 346 C PHE A 20 14.569 0.804 -1.771 1.00 0.00 C ATOM 347 O PHE A 20 15.219 0.068 -2.487 1.00 0.00 O ATOM 348 CB PHE A 20 13.494 -0.988 -0.376 1.00 0.00 C ATOM 349 CG PHE A 20 14.397 -2.013 0.268 1.00 0.00 C ATOM 350 CD1 PHE A 20 14.395 -2.171 1.660 1.00 0.00 C ATOM 351 CD2 PHE A 20 15.236 -2.806 -0.524 1.00 0.00 C ATOM 352 CE1 PHE A 20 15.232 -3.121 2.258 1.00 0.00 C ATOM 353 CE2 PHE A 20 16.073 -3.756 0.074 1.00 0.00 C ATOM 354 CZ PHE A 20 16.070 -3.914 1.465 1.00 0.00 C ATOM 0 H PHE A 20 12.527 1.729 -0.496 1.00 0.00 H new ATOM 0 HA PHE A 20 15.090 0.366 0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.544 -0.939 0.156 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.270 -1.279 -1.402 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.748 -1.560 2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.238 -2.685 -1.597 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.231 -3.242 3.331 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.721 -4.367 -0.538 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.714 -4.648 1.926 1.00 0.00 H new HETATM 364 N NH2 A 21 14.193 1.973 -2.209 1.00 0.00 N TER 367 NH2 A 21