USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 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+ 176:sc= -0.505 (180deg=-0.517) USER MOD Single : A 10 HIS : no HD1:sc= -2.27 K(o=-2.3,f=-6.2!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.024 (180deg=-0.295) USER MOD Single : A 16 MET CE :methyl -159:sc= -0.151 (180deg=-0.674) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.300 -10.897 3.033 1.00 0.00 N ATOM 2 CA ILE A 1 3.818 -10.172 1.829 1.00 0.00 C ATOM 3 C ILE A 1 3.263 -8.800 2.198 1.00 0.00 C ATOM 4 O ILE A 1 2.509 -8.662 3.162 1.00 0.00 O ATOM 5 CB ILE A 1 2.727 -10.977 1.091 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.554 -11.279 2.029 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.313 -12.267 0.531 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.413 -12.018 1.360 1.00 0.00 C ATOM 0 H1 ILE A 1 4.609 -11.852 2.762 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.099 -10.380 3.453 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.529 -10.967 3.728 1.00 0.00 H new ATOM 0 HA ILE A 1 4.676 -10.046 1.169 1.00 0.00 H new ATOM 0 HB ILE A 1 2.353 -10.377 0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.916 -11.872 2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.177 -10.342 2.439 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.534 -12.826 0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.115 -12.029 -0.168 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.711 -12.870 1.347 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.380 -12.196 2.086 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.024 -11.418 0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.773 -12.972 0.975 1.00 0.00 H new ATOM 22 N CYS A 2 3.642 -7.786 1.423 1.00 0.00 N ATOM 23 CA CYS A 2 3.180 -6.425 1.669 1.00 0.00 C ATOM 24 C CYS A 2 1.661 -6.346 1.530 1.00 0.00 C ATOM 25 O CYS A 2 1.073 -6.908 0.601 1.00 0.00 O ATOM 26 CB CYS A 2 3.863 -5.452 0.709 1.00 0.00 C ATOM 27 SG CYS A 2 5.685 -5.545 0.740 1.00 0.00 S ATOM 0 H CYS A 2 4.266 -7.882 0.622 1.00 0.00 H new ATOM 0 HA CYS A 2 3.445 -6.144 2.688 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.515 -5.652 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.556 -4.436 0.957 1.00 0.00 H new ATOM 32 N ILE A 3 1.022 -5.657 2.464 1.00 0.00 N ATOM 33 CA ILE A 3 -0.424 -5.534 2.441 1.00 0.00 C ATOM 34 C ILE A 3 -0.891 -4.549 1.382 1.00 0.00 C ATOM 35 O ILE A 3 -0.928 -3.341 1.614 1.00 0.00 O ATOM 36 CB ILE A 3 -0.988 -5.126 3.816 1.00 0.00 C ATOM 37 CG1 ILE A 3 -0.255 -3.898 4.362 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.891 -6.290 4.792 1.00 0.00 C ATOM 39 CD1 ILE A 3 -0.800 -3.400 5.684 1.00 0.00 C ATOM 0 H ILE A 3 1.479 -5.179 3.240 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.809 -6.522 2.189 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.039 -4.863 3.694 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.801 -4.140 4.483 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.316 -3.094 3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.293 -5.988 5.759 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.463 -7.135 4.409 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.153 -6.582 4.908 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.231 -2.529 6.007 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.848 -3.125 5.565 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.714 -4.187 6.433 1.00 0.00 H new ATOM 51 N PHE A 4 -1.257 -5.088 0.221 1.00 0.00 N ATOM 52 CA PHE A 4 -1.746 -4.279 -0.895 1.00 0.00 C ATOM 53 C PHE A 4 -2.756 -3.255 -0.383 1.00 0.00 C ATOM 54 O PHE A 4 -3.943 -3.551 -0.241 1.00 0.00 O ATOM 55 CB PHE A 4 -2.393 -5.187 -1.947 1.00 0.00 C ATOM 56 CG PHE A 4 -2.603 -4.536 -3.285 1.00 0.00 C ATOM 57 CD1 PHE A 4 -1.596 -3.793 -3.878 1.00 0.00 C ATOM 58 CD2 PHE A 4 -3.806 -4.684 -3.958 1.00 0.00 C ATOM 59 CE1 PHE A 4 -1.784 -3.206 -5.114 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.000 -4.100 -5.196 1.00 0.00 C ATOM 61 CZ PHE A 4 -2.987 -3.361 -5.775 1.00 0.00 C ATOM 0 H PHE A 4 -1.224 -6.089 0.027 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.911 -3.750 -1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.768 -6.070 -2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.356 -5.532 -1.569 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.652 -3.671 -3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.601 -5.262 -3.510 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.991 -2.626 -5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.942 -4.221 -5.710 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.135 -2.905 -6.743 1.00 0.00 H new ATOM 71 N CYS A 5 -2.262 -2.061 -0.070 1.00 0.00 N ATOM 72 CA CYS A 5 -3.097 -0.995 0.471 1.00 0.00 C ATOM 73 C CYS A 5 -3.663 -0.090 -0.617 1.00 0.00 C ATOM 74 O CYS A 5 -2.919 0.544 -1.365 1.00 0.00 O ATOM 75 CB CYS A 5 -2.295 -0.177 1.491 1.00 0.00 C ATOM 76 SG CYS A 5 -0.621 0.283 0.931 1.00 0.00 S ATOM 0 H CYS A 5 -1.281 -1.807 -0.183 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.949 -1.461 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.849 0.731 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.212 -0.750 2.415 1.00 0.00 H new ATOM 81 N CYS A 6 -4.990 -0.023 -0.683 1.00 0.00 N ATOM 82 CA CYS A 6 -5.673 0.817 -1.659 1.00 0.00 C ATOM 83 C CYS A 6 -5.931 2.209 -1.102 1.00 0.00 C ATOM 84 O CYS A 6 -7.079 2.627 -0.945 1.00 0.00 O ATOM 85 CB CYS A 6 -6.984 0.173 -2.108 1.00 0.00 C ATOM 86 SG CYS A 6 -6.772 -1.166 -3.323 1.00 0.00 S ATOM 0 H CYS A 6 -5.615 -0.544 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.020 0.914 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.501 -0.222 -1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.626 0.942 -2.538 1.00 0.00 H new ATOM 91 N GLY A 7 -4.855 2.921 -0.806 1.00 0.00 N ATOM 92 CA GLY A 7 -4.976 4.263 -0.271 1.00 0.00 C ATOM 93 C GLY A 7 -5.439 4.287 1.170 1.00 0.00 C ATOM 94 O GLY A 7 -6.363 5.024 1.517 1.00 0.00 O ATOM 0 H GLY A 7 -3.897 2.593 -0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.012 4.766 -0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.679 4.830 -0.882 1.00 0.00 H new ATOM 98 N CYS A 8 -4.795 3.486 2.012 1.00 0.00 N ATOM 99 CA CYS A 8 -5.147 3.429 3.425 1.00 0.00 C ATOM 100 C CYS A 8 -4.941 4.766 4.078 1.00 0.00 C ATOM 101 O CYS A 8 -5.776 5.259 4.837 1.00 0.00 O ATOM 102 CB CYS A 8 -4.247 2.438 4.185 1.00 0.00 C ATOM 103 SG CYS A 8 -2.522 3.029 4.487 1.00 0.00 S ATOM 0 H CYS A 8 -4.029 2.869 1.741 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.191 3.120 3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.711 2.211 5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.203 1.505 3.623 1.00 0.00 H new ATOM 108 N CYS A 9 -3.754 5.273 3.855 1.00 0.00 N ATOM 109 CA CYS A 9 -3.309 6.476 4.483 1.00 0.00 C ATOM 110 C CYS A 9 -2.756 7.487 3.480 1.00 0.00 C ATOM 111 O CYS A 9 -3.208 8.631 3.423 1.00 0.00 O ATOM 112 CB CYS A 9 -2.255 6.012 5.477 1.00 0.00 C ATOM 113 SG CYS A 9 -2.601 4.319 6.125 1.00 0.00 S ATOM 0 H CYS A 9 -3.069 4.853 3.226 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.126 7.009 4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.277 6.022 4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.209 6.715 6.309 1.00 0.00 H new ATOM 118 N HIS A 10 -1.772 7.057 2.693 1.00 0.00 N ATOM 119 CA HIS A 10 -1.149 7.923 1.694 1.00 0.00 C ATOM 120 C HIS A 10 -1.981 7.985 0.409 1.00 0.00 C ATOM 121 O HIS A 10 -3.205 8.104 0.462 1.00 0.00 O ATOM 122 CB HIS A 10 0.276 7.444 1.399 1.00 0.00 C ATOM 123 CG HIS A 10 0.371 5.984 1.075 1.00 0.00 C ATOM 124 ND1 HIS A 10 -0.280 5.401 0.008 1.00 0.00 N ATOM 125 CD2 HIS A 10 1.052 4.986 1.687 1.00 0.00 C ATOM 126 CE1 HIS A 10 -0.005 4.109 -0.021 1.00 0.00 C ATOM 127 NE2 HIS A 10 0.802 3.832 0.986 1.00 0.00 N ATOM 0 H HIS A 10 -1.388 6.113 2.728 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.103 8.933 2.100 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.676 8.018 0.563 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.906 7.656 2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.676 5.080 2.564 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.377 3.400 -0.746 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.179 2.910 1.208 1.00 0.00 H new ATOM 136 N ARG A 11 -1.307 7.917 -0.743 1.00 0.00 N ATOM 137 CA ARG A 11 -1.982 7.977 -2.037 1.00 0.00 C ATOM 138 C ARG A 11 -3.112 6.953 -2.116 1.00 0.00 C ATOM 139 O ARG A 11 -2.967 5.820 -1.666 1.00 0.00 O ATOM 140 CB ARG A 11 -0.979 7.743 -3.170 1.00 0.00 C ATOM 141 CG ARG A 11 -0.339 6.365 -3.149 1.00 0.00 C ATOM 142 CD ARG A 11 0.698 6.219 -4.251 1.00 0.00 C ATOM 143 NE ARG A 11 0.135 6.480 -5.574 1.00 0.00 N ATOM 144 CZ ARG A 11 0.845 6.446 -6.698 1.00 0.00 C ATOM 145 NH1 ARG A 11 2.139 6.154 -6.663 1.00 0.00 N ATOM 146 NH2 ARG A 11 0.261 6.700 -7.861 1.00 0.00 N ATOM 0 H ARG A 11 -0.293 7.820 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.416 8.971 -2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.485 7.884 -4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.195 8.498 -3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.131 6.195 -2.180 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.109 5.603 -3.268 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.522 6.908 -4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.113 5.211 -4.226 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.859 6.701 -5.639 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.593 5.954 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.680 6.129 -7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.734 6.922 -7.894 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.807 6.674 -8.722 1.00 0.00 H new ATOM 160 N SER A 12 -4.238 7.372 -2.690 1.00 0.00 N ATOM 161 CA SER A 12 -5.407 6.507 -2.829 1.00 0.00 C ATOM 162 C SER A 12 -5.091 5.280 -3.674 1.00 0.00 C ATOM 163 O SER A 12 -5.625 4.196 -3.435 1.00 0.00 O ATOM 164 CB SER A 12 -6.567 7.283 -3.453 1.00 0.00 C ATOM 165 OG SER A 12 -7.717 6.465 -3.583 1.00 0.00 O ATOM 0 H SER A 12 -4.365 8.311 -3.068 1.00 0.00 H new ATOM 0 HA SER A 12 -5.693 6.169 -1.833 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.802 8.150 -2.836 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.272 7.659 -4.433 1.00 0.00 H new ATOM 0 HG SER A 12 -8.445 6.985 -3.983 1.00 0.00 H new ATOM 171 N LYS A 13 -4.231 5.464 -4.669 1.00 0.00 N ATOM 172 CA LYS A 13 -3.846 4.377 -5.568 1.00 0.00 C ATOM 173 C LYS A 13 -3.417 3.133 -4.792 1.00 0.00 C ATOM 174 O LYS A 13 -2.624 3.215 -3.853 1.00 0.00 O ATOM 175 CB LYS A 13 -2.711 4.829 -6.489 1.00 0.00 C ATOM 176 CG LYS A 13 -3.080 5.997 -7.391 1.00 0.00 C ATOM 177 CD LYS A 13 -4.212 5.637 -8.340 1.00 0.00 C ATOM 178 CE LYS A 13 -4.574 6.804 -9.241 1.00 0.00 C ATOM 179 NZ LYS A 13 -4.992 7.999 -8.457 1.00 0.00 N ATOM 0 H LYS A 13 -3.785 6.358 -4.876 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.719 4.119 -6.167 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.852 5.110 -5.880 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.401 3.987 -7.109 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.375 6.850 -6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.206 6.303 -7.966 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.919 4.782 -8.950 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.087 5.334 -7.766 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.718 7.060 -9.865 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.381 6.509 -9.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.452 8.685 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.660 7.710 -7.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.156 8.437 -8.020 1.00 0.00 H new ATOM 193 N CYS A 14 -3.944 1.980 -5.200 1.00 0.00 N ATOM 194 CA CYS A 14 -3.618 0.711 -4.555 1.00 0.00 C ATOM 195 C CYS A 14 -2.136 0.390 -4.719 1.00 0.00 C ATOM 196 O CYS A 14 -1.539 0.683 -5.754 1.00 0.00 O ATOM 197 CB CYS A 14 -4.455 -0.423 -5.150 1.00 0.00 C ATOM 198 SG CYS A 14 -6.258 -0.181 -5.025 1.00 0.00 S ATOM 0 H CYS A 14 -4.600 1.899 -5.977 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.846 0.805 -3.493 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.189 -0.541 -6.201 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.191 -1.354 -4.648 1.00 0.00 H new ATOM 203 N GLY A 15 -1.549 -0.216 -3.692 1.00 0.00 N ATOM 204 CA GLY A 15 -0.145 -0.568 -3.747 1.00 0.00 C ATOM 205 C GLY A 15 0.277 -1.351 -2.529 1.00 0.00 C ATOM 206 O GLY A 15 -0.094 -1.006 -1.414 1.00 0.00 O ATOM 0 H GLY A 15 -2.021 -0.469 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.049 -1.156 -4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.456 0.338 -3.824 1.00 0.00 H new ATOM 210 N MET A 16 1.041 -2.415 -2.734 1.00 0.00 N ATOM 211 CA MET A 16 1.490 -3.243 -1.624 1.00 0.00 C ATOM 212 C MET A 16 2.170 -2.392 -0.555 1.00 0.00 C ATOM 213 O MET A 16 3.133 -1.678 -0.840 1.00 0.00 O ATOM 214 CB MET A 16 2.450 -4.325 -2.126 1.00 0.00 C ATOM 215 CG MET A 16 1.851 -5.229 -3.192 1.00 0.00 C ATOM 216 SD MET A 16 2.986 -6.527 -3.720 1.00 0.00 S ATOM 217 CE MET A 16 4.362 -5.555 -4.328 1.00 0.00 C ATOM 0 H MET A 16 1.361 -2.723 -3.652 1.00 0.00 H new ATOM 0 HA MET A 16 0.618 -3.722 -1.179 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.343 -3.847 -2.528 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.768 -4.936 -1.281 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.939 -5.684 -2.806 1.00 0.00 H new ATOM 0 HG3 MET A 16 1.566 -4.627 -4.055 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.961 -6.159 -5.010 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.984 -4.679 -4.856 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.980 -5.234 -3.489 1.00 0.00 H new ATOM 227 N CYS A 17 1.673 -2.478 0.679 1.00 0.00 N ATOM 228 CA CYS A 17 2.251 -1.719 1.783 1.00 0.00 C ATOM 229 C CYS A 17 3.362 -2.523 2.445 1.00 0.00 C ATOM 230 O CYS A 17 3.102 -3.519 3.123 1.00 0.00 O ATOM 231 CB CYS A 17 1.175 -1.349 2.810 1.00 0.00 C ATOM 232 SG CYS A 17 0.491 0.337 2.634 1.00 0.00 S ATOM 0 H CYS A 17 0.877 -3.062 0.936 1.00 0.00 H new ATOM 0 HA CYS A 17 2.673 -0.796 1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.358 -2.067 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.597 -1.452 3.810 1.00 0.00 H new ATOM 237 N CYS A 18 4.599 -2.092 2.234 1.00 0.00 N ATOM 238 CA CYS A 18 5.755 -2.775 2.797 1.00 0.00 C ATOM 239 C CYS A 18 6.291 -2.029 4.008 1.00 0.00 C ATOM 240 O CYS A 18 7.484 -1.731 4.098 1.00 0.00 O ATOM 241 CB CYS A 18 6.848 -2.916 1.738 1.00 0.00 C ATOM 242 SG CYS A 18 6.289 -3.688 0.183 1.00 0.00 S ATOM 0 H CYS A 18 4.827 -1.270 1.675 1.00 0.00 H new ATOM 0 HA CYS A 18 5.442 -3.768 3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.252 -1.928 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.664 -3.508 2.151 1.00 0.00 H new ATOM 247 N LYS A 19 5.398 -1.729 4.937 1.00 0.00 N ATOM 248 CA LYS A 19 5.767 -1.012 6.152 1.00 0.00 C ATOM 249 C LYS A 19 6.437 -1.943 7.157 1.00 0.00 C ATOM 250 O LYS A 19 5.965 -3.053 7.400 1.00 0.00 O ATOM 251 CB LYS A 19 4.533 -0.361 6.778 1.00 0.00 C ATOM 252 CG LYS A 19 3.764 0.563 5.836 1.00 0.00 C ATOM 253 CD LYS A 19 4.597 1.757 5.380 1.00 0.00 C ATOM 254 CE LYS A 19 5.466 1.423 4.174 1.00 0.00 C ATOM 255 NZ LYS A 19 6.305 2.580 3.756 1.00 0.00 N ATOM 0 H LYS A 19 4.409 -1.971 4.875 1.00 0.00 H new ATOM 0 HA LYS A 19 6.481 -0.234 5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.861 -1.145 7.128 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.842 0.208 7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.438 -0.003 4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.865 0.922 6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.935 2.586 5.131 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.231 2.091 6.201 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.109 0.576 4.413 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.831 1.116 3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.881 2.312 2.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.691 3.380 3.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.930 2.857 4.540 1.00 0.00 H new ATOM 269 N THR A 20 7.541 -1.482 7.738 1.00 0.00 N ATOM 270 CA THR A 20 8.276 -2.272 8.719 1.00 0.00 C ATOM 271 C THR A 20 7.426 -2.542 9.956 1.00 0.00 C ATOM 272 O THR A 20 6.390 -1.863 10.119 1.00 0.00 O ATOM 273 CB THR A 20 9.577 -1.568 9.150 1.00 0.00 C ATOM 274 OG1 THR A 20 9.275 -0.302 9.749 1.00 0.00 O ATOM 275 CG2 THR A 20 10.503 -1.363 7.960 1.00 0.00 C ATOM 276 OXT THR A 20 7.803 -3.427 10.751 1.00 0.00 O ATOM 0 H THR A 20 7.946 -0.566 7.546 1.00 0.00 H new ATOM 0 HA THR A 20 8.526 -3.218 8.238 1.00 0.00 H new ATOM 0 HB THR A 20 10.082 -2.203 9.878 1.00 0.00 H new ATOM 0 HG1 THR A 20 10.107 0.138 10.022 1.00 0.00 H new ATOM 0 HG21 THR A 20 11.414 -0.864 8.290 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.756 -2.330 7.525 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.003 -0.748 7.212 1.00 0.00 H new