USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 139 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 ILE N :NH3+ 177:sc= -0.469 (180deg=-0.524) USER MOD Single : A 10 HIS : no HE2:sc= -1.26! C(o=-1.3!,f=-7.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= -0.0106 (180deg=-0.15) USER MOD Single : A 16 MET CE :methyl 160:sc= -0.129 (180deg=-0.693) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -27:sc= 0.0396 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.193 -10.195 3.750 1.00 0.00 N ATOM 2 CA ILE A 1 2.641 -9.499 2.559 1.00 0.00 C ATOM 3 C ILE A 1 2.581 -7.990 2.779 1.00 0.00 C ATOM 4 O ILE A 1 2.157 -7.523 3.838 1.00 0.00 O ATOM 5 CB ILE A 1 1.229 -10.013 2.216 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.297 -9.858 3.422 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.292 -11.466 1.766 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.127 -10.296 3.153 1.00 0.00 C ATOM 0 H1 ILE A 1 3.175 -11.223 3.591 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.173 -9.887 3.909 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.618 -9.963 4.585 1.00 0.00 H new ATOM 0 HA ILE A 1 3.312 -9.714 1.728 1.00 0.00 H new ATOM 0 HB ILE A 1 0.828 -9.416 1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.695 -10.439 4.254 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.293 -8.814 3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.288 -11.817 1.527 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.925 -11.546 0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.709 -12.077 2.567 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.727 -10.157 4.053 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.544 -9.699 2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.137 -11.349 2.870 1.00 0.00 H new ATOM 22 N CYS A 2 3.007 -7.233 1.772 1.00 0.00 N ATOM 23 CA CYS A 2 3.001 -5.776 1.853 1.00 0.00 C ATOM 24 C CYS A 2 1.577 -5.249 2.000 1.00 0.00 C ATOM 25 O CYS A 2 0.664 -5.691 1.299 1.00 0.00 O ATOM 26 CB CYS A 2 3.646 -5.171 0.606 1.00 0.00 C ATOM 27 SG CYS A 2 5.346 -5.742 0.279 1.00 0.00 S ATOM 0 H CYS A 2 3.361 -7.605 0.890 1.00 0.00 H new ATOM 0 HA CYS A 2 3.576 -5.484 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.025 -5.406 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.654 -4.086 0.707 1.00 0.00 H new ATOM 32 N ILE A 3 1.387 -4.296 2.906 1.00 0.00 N ATOM 33 CA ILE A 3 0.069 -3.719 3.118 1.00 0.00 C ATOM 34 C ILE A 3 -0.411 -3.018 1.852 1.00 0.00 C ATOM 35 O ILE A 3 -0.035 -1.881 1.569 1.00 0.00 O ATOM 36 CB ILE A 3 0.051 -2.733 4.305 1.00 0.00 C ATOM 37 CG1 ILE A 3 1.073 -1.608 4.102 1.00 0.00 C ATOM 38 CG2 ILE A 3 0.320 -3.476 5.606 1.00 0.00 C ATOM 39 CD1 ILE A 3 1.118 -0.612 5.243 1.00 0.00 C ATOM 0 H ILE A 3 2.122 -3.911 3.499 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.608 -4.538 3.360 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.938 -2.278 4.359 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.063 -2.047 3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.839 -1.079 3.178 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.305 -2.771 6.437 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.449 -4.233 5.758 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.297 -3.957 5.555 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.863 0.154 5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.140 -0.145 5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.383 -1.128 6.166 1.00 0.00 H new ATOM 51 N PHE A 4 -1.230 -3.720 1.080 1.00 0.00 N ATOM 52 CA PHE A 4 -1.749 -3.179 -0.168 1.00 0.00 C ATOM 53 C PHE A 4 -2.383 -1.810 0.063 1.00 0.00 C ATOM 54 O PHE A 4 -3.516 -1.707 0.536 1.00 0.00 O ATOM 55 CB PHE A 4 -2.770 -4.142 -0.780 1.00 0.00 C ATOM 56 CG PHE A 4 -3.093 -3.849 -2.218 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.079 -3.679 -3.148 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.409 -3.753 -2.642 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.371 -3.417 -4.473 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.706 -3.492 -3.966 1.00 0.00 C ATOM 61 CZ PHE A 4 -3.686 -3.324 -4.882 1.00 0.00 C ATOM 0 H PHE A 4 -1.549 -4.664 1.296 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.919 -3.061 -0.864 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.387 -5.160 -0.703 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.689 -4.102 -0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.049 -3.752 -2.833 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.211 -3.884 -1.930 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.572 -3.285 -5.187 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.735 -3.419 -4.284 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.917 -3.120 -5.917 1.00 0.00 H new ATOM 71 N CYS A 5 -1.632 -0.764 -0.268 1.00 0.00 N ATOM 72 CA CYS A 5 -2.089 0.611 -0.098 1.00 0.00 C ATOM 73 C CYS A 5 -3.122 0.994 -1.148 1.00 0.00 C ATOM 74 O CYS A 5 -2.843 1.781 -2.050 1.00 0.00 O ATOM 75 CB CYS A 5 -0.904 1.577 -0.163 1.00 0.00 C ATOM 76 SG CYS A 5 0.263 1.441 1.227 1.00 0.00 S ATOM 0 H CYS A 5 -0.694 -0.845 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.561 0.680 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.362 1.404 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.286 2.597 -0.201 1.00 0.00 H new ATOM 81 N CYS A 6 -4.317 0.440 -1.017 1.00 0.00 N ATOM 82 CA CYS A 6 -5.395 0.734 -1.951 1.00 0.00 C ATOM 83 C CYS A 6 -5.974 2.118 -1.669 1.00 0.00 C ATOM 84 O CYS A 6 -5.773 2.672 -0.589 1.00 0.00 O ATOM 85 CB CYS A 6 -6.487 -0.334 -1.873 1.00 0.00 C ATOM 86 SG CYS A 6 -7.099 -0.897 -3.500 1.00 0.00 S ATOM 0 H CYS A 6 -4.566 -0.214 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.988 0.727 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.101 -1.193 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.325 0.060 -1.298 1.00 0.00 H new ATOM 91 N GLY A 7 -6.674 2.679 -2.653 1.00 0.00 N ATOM 92 CA GLY A 7 -7.256 4.002 -2.498 1.00 0.00 C ATOM 93 C GLY A 7 -8.472 4.030 -1.591 1.00 0.00 C ATOM 94 O GLY A 7 -9.468 4.678 -1.909 1.00 0.00 O ATOM 0 H GLY A 7 -6.849 2.239 -3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.500 4.678 -2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.537 4.383 -3.480 1.00 0.00 H new ATOM 98 N CYS A 8 -8.395 3.338 -0.459 1.00 0.00 N ATOM 99 CA CYS A 8 -9.504 3.308 0.487 1.00 0.00 C ATOM 100 C CYS A 8 -9.584 4.596 1.258 1.00 0.00 C ATOM 101 O CYS A 8 -10.648 5.195 1.419 1.00 0.00 O ATOM 102 CB CYS A 8 -9.320 2.189 1.530 1.00 0.00 C ATOM 103 SG CYS A 8 -8.066 2.541 2.842 1.00 0.00 S ATOM 0 H CYS A 8 -7.581 2.793 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 8 -10.406 3.143 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -10.280 1.998 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.034 1.274 1.012 1.00 0.00 H new ATOM 108 N CYS A 9 -8.451 4.934 1.828 1.00 0.00 N ATOM 109 CA CYS A 9 -8.347 6.057 2.706 1.00 0.00 C ATOM 110 C CYS A 9 -7.195 6.990 2.332 1.00 0.00 C ATOM 111 O CYS A 9 -7.409 8.157 2.003 1.00 0.00 O ATOM 112 CB CYS A 9 -8.161 5.439 4.083 1.00 0.00 C ATOM 113 SG CYS A 9 -8.986 3.796 4.234 1.00 0.00 S ATOM 0 H CYS A 9 -7.575 4.430 1.690 1.00 0.00 H new ATOM 0 HA CYS A 9 -9.229 6.696 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.096 5.328 4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -8.562 6.115 4.839 1.00 0.00 H new ATOM 118 N HIS A 10 -5.973 6.466 2.394 1.00 0.00 N ATOM 119 CA HIS A 10 -4.781 7.247 2.072 1.00 0.00 C ATOM 120 C HIS A 10 -4.576 7.358 0.557 1.00 0.00 C ATOM 121 O HIS A 10 -5.482 7.776 -0.164 1.00 0.00 O ATOM 122 CB HIS A 10 -3.548 6.640 2.752 1.00 0.00 C ATOM 123 CG HIS A 10 -3.379 5.170 2.510 1.00 0.00 C ATOM 124 ND1 HIS A 10 -4.308 4.230 2.903 1.00 0.00 N ATOM 125 CD2 HIS A 10 -2.376 4.479 1.918 1.00 0.00 C ATOM 126 CE1 HIS A 10 -3.884 3.026 2.566 1.00 0.00 C ATOM 127 NE2 HIS A 10 -2.714 3.149 1.966 1.00 0.00 N ATOM 0 H HIS A 10 -5.782 5.501 2.665 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.925 8.258 2.454 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.658 7.161 2.399 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.615 6.816 3.826 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -5.186 4.433 3.380 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.477 4.896 1.488 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.405 2.098 2.750 1.00 0.00 H new ATOM 136 N ARG A 11 -3.379 6.993 0.083 1.00 0.00 N ATOM 137 CA ARG A 11 -3.054 7.063 -1.341 1.00 0.00 C ATOM 138 C ARG A 11 -4.194 6.533 -2.200 1.00 0.00 C ATOM 139 O ARG A 11 -4.730 5.457 -1.943 1.00 0.00 O ATOM 140 CB ARG A 11 -1.781 6.267 -1.632 1.00 0.00 C ATOM 141 CG ARG A 11 -0.539 6.855 -0.989 1.00 0.00 C ATOM 142 CD ARG A 11 0.674 5.959 -1.191 1.00 0.00 C ATOM 143 NE ARG A 11 1.866 6.488 -0.531 1.00 0.00 N ATOM 144 CZ ARG A 11 1.971 6.661 0.786 1.00 0.00 C ATOM 145 NH1 ARG A 11 0.969 6.325 1.588 1.00 0.00 N ATOM 146 NH2 ARG A 11 3.084 7.165 1.302 1.00 0.00 N ATOM 0 H ARG A 11 -2.620 6.646 0.669 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.895 8.112 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.913 5.244 -1.280 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.633 6.216 -2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.340 7.839 -1.414 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.713 6.997 0.078 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.457 4.964 -0.803 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.869 5.850 -2.258 1.00 0.00 H new ATOM 0 HE ARG A 11 2.665 6.740 -1.113 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.113 5.932 1.197 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.055 6.460 2.595 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.860 7.420 0.691 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.164 7.297 2.310 1.00 0.00 H new ATOM 160 N SER A 12 -4.554 7.301 -3.223 1.00 0.00 N ATOM 161 CA SER A 12 -5.629 6.922 -4.129 1.00 0.00 C ATOM 162 C SER A 12 -5.253 5.690 -4.944 1.00 0.00 C ATOM 163 O SER A 12 -6.080 4.808 -5.172 1.00 0.00 O ATOM 164 CB SER A 12 -5.962 8.083 -5.068 1.00 0.00 C ATOM 165 OG SER A 12 -6.359 9.231 -4.338 1.00 0.00 O ATOM 0 H SER A 12 -4.114 8.194 -3.445 1.00 0.00 H new ATOM 0 HA SER A 12 -6.506 6.681 -3.528 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.092 8.320 -5.681 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.760 7.787 -5.749 1.00 0.00 H new ATOM 0 HG SER A 12 -6.565 9.959 -4.960 1.00 0.00 H new ATOM 171 N LYS A 13 -4.002 5.641 -5.385 1.00 0.00 N ATOM 172 CA LYS A 13 -3.522 4.516 -6.181 1.00 0.00 C ATOM 173 C LYS A 13 -3.226 3.305 -5.300 1.00 0.00 C ATOM 174 O LYS A 13 -2.474 3.401 -4.330 1.00 0.00 O ATOM 175 CB LYS A 13 -2.268 4.912 -6.965 1.00 0.00 C ATOM 176 CG LYS A 13 -2.481 6.086 -7.912 1.00 0.00 C ATOM 177 CD LYS A 13 -3.567 5.797 -8.940 1.00 0.00 C ATOM 178 CE LYS A 13 -3.205 4.616 -9.827 1.00 0.00 C ATOM 179 NZ LYS A 13 -1.969 4.872 -10.619 1.00 0.00 N ATOM 0 H LYS A 13 -3.304 6.363 -5.207 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.310 4.244 -6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.475 5.164 -6.261 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.923 4.052 -7.539 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.752 6.972 -7.337 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.546 6.313 -8.425 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.507 5.592 -8.428 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.727 6.680 -9.558 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.063 3.729 -9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.032 4.404 -10.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.869 4.141 -11.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.033 5.807 -11.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.142 4.847 -9.989 1.00 0.00 H new ATOM 193 N CYS A 14 -3.818 2.166 -5.650 1.00 0.00 N ATOM 194 CA CYS A 14 -3.614 0.936 -4.894 1.00 0.00 C ATOM 195 C CYS A 14 -2.240 0.341 -5.194 1.00 0.00 C ATOM 196 O CYS A 14 -1.837 0.243 -6.352 1.00 0.00 O ATOM 197 CB CYS A 14 -4.711 -0.083 -5.221 1.00 0.00 C ATOM 198 SG CYS A 14 -6.397 0.487 -4.821 1.00 0.00 S ATOM 0 H CYS A 14 -4.442 2.070 -6.451 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.664 1.177 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.663 -0.325 -6.283 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.511 -1.005 -4.674 1.00 0.00 H new ATOM 203 N GLY A 15 -1.527 -0.057 -4.143 1.00 0.00 N ATOM 204 CA GLY A 15 -0.208 -0.638 -4.322 1.00 0.00 C ATOM 205 C GLY A 15 0.374 -1.168 -3.026 1.00 0.00 C ATOM 206 O GLY A 15 0.411 -0.461 -2.021 1.00 0.00 O ATOM 0 H GLY A 15 -1.838 0.012 -3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.267 -1.449 -5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.463 0.114 -4.737 1.00 0.00 H new ATOM 210 N MET A 16 0.825 -2.419 -3.055 1.00 0.00 N ATOM 211 CA MET A 16 1.407 -3.063 -1.881 1.00 0.00 C ATOM 212 C MET A 16 2.487 -2.191 -1.245 1.00 0.00 C ATOM 213 O MET A 16 3.278 -1.559 -1.945 1.00 0.00 O ATOM 214 CB MET A 16 1.993 -4.421 -2.270 1.00 0.00 C ATOM 215 CG MET A 16 3.112 -4.329 -3.297 1.00 0.00 C ATOM 216 SD MET A 16 3.788 -5.942 -3.739 1.00 0.00 S ATOM 217 CE MET A 16 2.345 -6.735 -4.444 1.00 0.00 C ATOM 0 H MET A 16 0.798 -3.011 -3.885 1.00 0.00 H new ATOM 0 HA MET A 16 0.615 -3.205 -1.146 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.372 -4.914 -1.375 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.197 -5.051 -2.667 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.736 -3.839 -4.195 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.911 -3.701 -2.902 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.658 -7.569 -5.072 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.705 -7.104 -3.643 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.792 -6.015 -5.047 1.00 0.00 H new ATOM 227 N CYS A 17 2.512 -2.161 0.086 1.00 0.00 N ATOM 228 CA CYS A 17 3.495 -1.360 0.812 1.00 0.00 C ATOM 229 C CYS A 17 4.218 -2.184 1.875 1.00 0.00 C ATOM 230 O CYS A 17 3.589 -2.772 2.753 1.00 0.00 O ATOM 231 CB CYS A 17 2.819 -0.163 1.481 1.00 0.00 C ATOM 232 SG CYS A 17 2.033 1.009 0.330 1.00 0.00 S ATOM 0 H CYS A 17 1.866 -2.680 0.681 1.00 0.00 H new ATOM 0 HA CYS A 17 4.228 -1.012 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.064 -0.531 2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.562 0.373 2.072 1.00 0.00 H new ATOM 237 N CYS A 18 5.545 -2.200 1.800 1.00 0.00 N ATOM 238 CA CYS A 18 6.363 -2.928 2.764 1.00 0.00 C ATOM 239 C CYS A 18 7.334 -1.991 3.474 1.00 0.00 C ATOM 240 O CYS A 18 7.770 -0.989 2.906 1.00 0.00 O ATOM 241 CB CYS A 18 7.129 -4.068 2.088 1.00 0.00 C ATOM 242 SG CYS A 18 6.245 -5.662 2.093 1.00 0.00 S ATOM 0 H CYS A 18 6.079 -1.715 1.079 1.00 0.00 H new ATOM 0 HA CYS A 18 5.691 -3.358 3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.343 -3.787 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.088 -4.195 2.590 1.00 0.00 H new ATOM 247 N LYS A 19 7.659 -2.328 4.720 1.00 0.00 N ATOM 248 CA LYS A 19 8.576 -1.532 5.533 1.00 0.00 C ATOM 249 C LYS A 19 9.770 -1.047 4.711 1.00 0.00 C ATOM 250 O LYS A 19 10.312 -1.786 3.889 1.00 0.00 O ATOM 251 CB LYS A 19 9.073 -2.354 6.728 1.00 0.00 C ATOM 252 CG LYS A 19 10.069 -3.451 6.361 1.00 0.00 C ATOM 253 CD LYS A 19 9.464 -4.479 5.415 1.00 0.00 C ATOM 254 CE LYS A 19 10.495 -5.506 4.975 1.00 0.00 C ATOM 255 NZ LYS A 19 9.905 -6.532 4.072 1.00 0.00 N ATOM 0 H LYS A 19 7.296 -3.156 5.193 1.00 0.00 H new ATOM 0 HA LYS A 19 8.030 -0.660 5.893 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.539 -1.682 7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.215 -2.808 7.224 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.947 -3.003 5.895 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.409 -3.950 7.268 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.633 -4.984 5.908 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.056 -3.974 4.540 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.315 -5.001 4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.918 -5.995 5.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.640 -7.214 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.139 -7.031 4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.524 -6.069 3.223 1.00 0.00 H new ATOM 269 N THR A 20 10.169 0.201 4.937 1.00 0.00 N ATOM 270 CA THR A 20 11.296 0.788 4.220 1.00 0.00 C ATOM 271 C THR A 20 12.593 0.046 4.527 1.00 0.00 C ATOM 272 O THR A 20 12.650 -0.637 5.572 1.00 0.00 O ATOM 273 CB THR A 20 11.473 2.277 4.573 1.00 0.00 C ATOM 274 OG1 THR A 20 12.605 2.814 3.879 1.00 0.00 O ATOM 275 CG2 THR A 20 11.655 2.462 6.073 1.00 0.00 C ATOM 276 OXT THR A 20 13.540 0.153 3.720 1.00 0.00 O ATOM 0 H THR A 20 9.728 0.826 5.612 1.00 0.00 H new ATOM 0 HA THR A 20 11.074 0.698 3.157 1.00 0.00 H new ATOM 0 HB THR A 20 10.573 2.809 4.265 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.248 2.097 3.697 1.00 0.00 H new ATOM 0 HG21 THR A 20 11.778 3.522 6.297 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.778 2.080 6.596 1.00 0.00 H new ATOM 0 HG23 THR A 20 12.540 1.917 6.402 1.00 0.00 H new