USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 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 Set 1.1: A 5 LYS NZ :NH3+ -151:sc= -0.072 (180deg=-0.639) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.0547 USER MOD Single : A 8 HIS : no HD1:sc= -0.974 X(o=-0.97,f=-1) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.368 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 7.383 -6.899 -5.922 1.00 0.00 N ATOM 2 CA ARG A 4 6.882 -5.589 -6.414 1.00 0.00 C ATOM 3 C ARG A 4 6.203 -4.804 -5.297 1.00 0.00 C ATOM 4 O ARG A 4 5.309 -5.313 -4.621 1.00 0.00 O ATOM 5 CB ARG A 4 5.898 -5.843 -7.559 1.00 0.00 C ATOM 6 CG ARG A 4 6.241 -5.090 -8.835 1.00 0.00 C ATOM 7 CD ARG A 4 6.772 -6.021 -9.915 1.00 0.00 C ATOM 8 NE ARG A 4 8.167 -5.739 -10.245 1.00 0.00 N ATOM 9 CZ ARG A 4 8.555 -4.743 -11.039 1.00 0.00 C ATOM 10 NH1 ARG A 4 7.658 -3.931 -11.582 1.00 0.00 N ATOM 11 NH2 ARG A 4 9.844 -4.560 -11.289 1.00 0.00 N ATOM 0 HA ARG A 4 7.723 -4.993 -6.768 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.871 -6.911 -7.774 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.897 -5.557 -7.237 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.353 -4.575 -9.203 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.986 -4.325 -8.616 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.681 -7.054 -9.580 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.160 -5.922 -10.812 1.00 0.00 H new ATOM 0 HE ARG A 4 8.886 -6.341 -9.843 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.665 -4.068 -11.392 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.961 -3.170 -12.189 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.537 -5.182 -10.873 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.142 -3.797 -11.897 1.00 0.00 H new ATOM 27 N LYS A 5 6.633 -3.560 -5.109 1.00 0.00 N ATOM 28 CA LYS A 5 6.067 -2.701 -4.074 1.00 0.00 C ATOM 29 C LYS A 5 4.557 -2.564 -4.242 1.00 0.00 C ATOM 30 O LYS A 5 4.005 -2.902 -5.289 1.00 0.00 O ATOM 31 CB LYS A 5 6.725 -1.321 -4.120 1.00 0.00 C ATOM 32 CG LYS A 5 7.031 -0.748 -2.747 1.00 0.00 C ATOM 33 CD LYS A 5 7.394 0.727 -2.825 1.00 0.00 C ATOM 34 CE LYS A 5 6.470 1.578 -1.968 1.00 0.00 C ATOM 35 NZ LYS A 5 7.162 2.781 -1.430 1.00 0.00 N ATOM 0 H LYS A 5 7.372 -3.124 -5.660 1.00 0.00 H new ATOM 0 HA LYS A 5 6.263 -3.161 -3.105 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.651 -1.388 -4.691 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.070 -0.633 -4.654 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.165 -0.877 -2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.854 -1.303 -2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.425 0.866 -2.498 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.340 1.061 -3.861 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.610 1.889 -2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.088 0.979 -1.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.731 3.053 -0.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.169 2.566 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.070 3.566 -2.106 1.00 0.00 H new ATOM 49 N ARG A 6 3.894 -2.065 -3.204 1.00 0.00 N ATOM 50 CA ARG A 6 2.448 -1.883 -3.240 1.00 0.00 C ATOM 51 C ARG A 6 2.035 -0.635 -2.464 1.00 0.00 C ATOM 52 O ARG A 6 2.292 -0.524 -1.266 1.00 0.00 O ATOM 53 CB ARG A 6 1.744 -3.115 -2.664 1.00 0.00 C ATOM 54 CG ARG A 6 1.103 -3.998 -3.721 1.00 0.00 C ATOM 55 CD ARG A 6 -0.187 -4.627 -3.218 1.00 0.00 C ATOM 56 NE ARG A 6 -0.032 -6.053 -2.943 1.00 0.00 N ATOM 57 CZ ARG A 6 0.507 -6.541 -1.827 1.00 0.00 C ATOM 58 NH1 ARG A 6 0.938 -5.720 -0.876 1.00 0.00 N ATOM 59 NH2 ARG A 6 0.612 -7.851 -1.660 1.00 0.00 N ATOM 0 H ARG A 6 4.334 -1.780 -2.329 1.00 0.00 H new ATOM 0 HA ARG A 6 2.149 -1.755 -4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.466 -3.705 -2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.978 -2.790 -1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.896 -3.407 -4.613 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.801 -4.782 -4.013 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.509 -4.116 -2.311 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.973 -4.485 -3.960 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.356 -6.715 -3.648 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.857 -4.711 -0.998 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.350 -6.099 -0.023 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.280 -8.486 -2.386 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.025 -8.225 -0.805 1.00 0.00 H new ATOM 73 N ILE A 7 1.396 0.301 -3.157 1.00 0.00 N ATOM 74 CA ILE A 7 0.947 1.541 -2.534 1.00 0.00 C ATOM 75 C ILE A 7 -0.535 1.783 -2.801 1.00 0.00 C ATOM 76 O ILE A 7 -0.936 2.043 -3.935 1.00 0.00 O ATOM 77 CB ILE A 7 1.751 2.753 -3.043 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.253 2.476 -2.949 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.387 4.001 -2.253 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.022 2.902 -4.181 1.00 0.00 C ATOM 0 H ILE A 7 1.177 0.225 -4.150 1.00 0.00 H new ATOM 0 HA ILE A 7 1.110 1.432 -1.462 1.00 0.00 H new ATOM 0 HB ILE A 7 1.498 2.922 -4.090 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.657 2.996 -2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.408 1.410 -2.784 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.964 4.848 -2.625 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.323 4.207 -2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.613 3.843 -1.199 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.080 2.676 -4.046 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.644 2.363 -5.050 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.897 3.974 -4.336 1.00 0.00 H new ATOM 92 N HIS A 8 -1.343 1.698 -1.750 1.00 0.00 N ATOM 93 CA HIS A 8 -2.781 1.911 -1.872 1.00 0.00 C ATOM 94 C HIS A 8 -3.357 2.480 -0.581 1.00 0.00 C ATOM 95 O HIS A 8 -3.363 1.814 0.454 1.00 0.00 O ATOM 96 CB HIS A 8 -3.483 0.599 -2.225 1.00 0.00 C ATOM 97 CG HIS A 8 -2.863 -0.119 -3.382 1.00 0.00 C ATOM 98 ND1 HIS A 8 -3.157 0.176 -4.697 1.00 0.00 N ATOM 99 CD2 HIS A 8 -1.958 -1.126 -3.418 1.00 0.00 C ATOM 100 CE1 HIS A 8 -2.459 -0.617 -5.492 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.724 -1.415 -4.740 1.00 0.00 N ATOM 0 H HIS A 8 -1.027 1.483 -0.804 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.951 2.632 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.472 -0.056 -1.353 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.528 0.806 -2.454 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.505 -1.611 -2.566 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.486 -0.613 -6.572 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.085 -2.131 -5.085 1.00 0.00 H new ATOM 110 N ILE A 9 -3.840 3.717 -0.649 1.00 0.00 N ATOM 111 CA ILE A 9 -4.417 4.376 0.516 1.00 0.00 C ATOM 112 C ILE A 9 -5.676 5.151 0.141 1.00 0.00 C ATOM 113 O ILE A 9 -5.600 6.232 -0.444 1.00 0.00 O ATOM 114 CB ILE A 9 -3.410 5.341 1.172 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.072 4.635 1.409 1.00 0.00 C ATOM 116 CG2 ILE A 9 -3.969 5.883 2.479 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.008 5.007 0.399 1.00 0.00 C ATOM 0 H ILE A 9 -3.843 4.282 -1.498 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.674 3.592 1.228 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.241 6.180 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.714 4.878 2.409 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.229 3.557 1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.246 6.563 2.930 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.898 6.419 2.283 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.164 5.056 3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.087 4.471 0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.346 4.738 -0.602 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.823 6.080 0.444 1.00 0.00 H new ATOM 129 N GLY A 10 -6.833 4.594 0.483 1.00 0.00 N ATOM 130 CA GLY A 10 -8.091 5.247 0.175 1.00 0.00 C ATOM 131 C GLY A 10 -8.995 5.353 1.391 1.00 0.00 C ATOM 132 O GLY A 10 -8.527 5.674 2.482 1.00 0.00 O ATOM 0 H GLY A 10 -6.922 3.701 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.894 6.245 -0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.604 4.691 -0.610 1.00 0.00 H new ATOM 136 N PRO A 11 -10.304 5.078 1.235 1.00 0.00 N ATOM 137 CA PRO A 11 -11.267 5.135 2.342 1.00 0.00 C ATOM 138 C PRO A 11 -10.779 4.353 3.551 1.00 0.00 C ATOM 139 O PRO A 11 -11.095 3.173 3.702 1.00 0.00 O ATOM 140 CB PRO A 11 -12.515 4.474 1.755 1.00 0.00 C ATOM 141 CG PRO A 11 -12.412 4.716 0.290 1.00 0.00 C ATOM 142 CD PRO A 11 -10.943 4.676 -0.031 1.00 0.00 C ATOM 0 HA PRO A 11 -11.433 6.153 2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.542 3.408 1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.425 4.910 2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.955 3.956 -0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.845 5.680 0.022 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.627 3.680 -0.342 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.691 5.358 -0.843 1.00 0.00 H new ATOM 150 N GLY A 12 -9.984 5.000 4.401 1.00 0.00 N ATOM 151 CA GLY A 12 -9.447 4.318 5.564 1.00 0.00 C ATOM 152 C GLY A 12 -8.821 2.994 5.173 1.00 0.00 C ATOM 153 O GLY A 12 -8.776 2.053 5.964 1.00 0.00 O ATOM 0 H GLY A 12 -9.705 5.976 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.701 4.949 6.048 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.242 4.149 6.291 1.00 0.00 H new ATOM 157 N ARG A 13 -8.359 2.926 3.925 1.00 0.00 N ATOM 158 CA ARG A 13 -7.754 1.720 3.387 1.00 0.00 C ATOM 159 C ARG A 13 -6.234 1.837 3.333 1.00 0.00 C ATOM 160 O ARG A 13 -5.637 1.832 2.256 1.00 0.00 O ATOM 161 CB ARG A 13 -8.315 1.444 1.993 1.00 0.00 C ATOM 162 CG ARG A 13 -9.737 0.906 2.016 1.00 0.00 C ATOM 163 CD ARG A 13 -10.595 1.534 0.933 1.00 0.00 C ATOM 164 NE ARG A 13 -9.950 1.479 -0.379 1.00 0.00 N ATOM 165 CZ ARG A 13 -10.609 1.541 -1.535 1.00 0.00 C ATOM 166 NH1 ARG A 13 -11.929 1.667 -1.550 1.00 0.00 N ATOM 167 NH2 ARG A 13 -9.942 1.478 -2.679 1.00 0.00 N ATOM 0 H ARG A 13 -8.396 3.704 3.266 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.998 0.888 4.048 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.291 2.365 1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.670 0.727 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.718 -0.176 1.883 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.183 1.100 2.991 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.555 1.019 0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.802 2.572 1.192 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.935 1.388 -0.410 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.447 1.717 -0.672 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.427 1.714 -2.439 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.927 1.382 -2.673 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.444 1.525 -3.565 1.00 0.00 H new ATOM 181 N ALA A 14 -5.611 1.941 4.502 1.00 0.00 N ATOM 182 CA ALA A 14 -4.161 2.057 4.587 1.00 0.00 C ATOM 183 C ALA A 14 -3.482 0.759 4.163 1.00 0.00 C ATOM 184 O ALA A 14 -3.278 -0.142 4.976 1.00 0.00 O ATOM 185 CB ALA A 14 -3.745 2.433 6.002 1.00 0.00 C ATOM 0 H ALA A 14 -6.088 1.947 5.403 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.843 2.844 3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.659 2.516 6.052 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.195 3.388 6.272 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.082 1.664 6.697 1.00 0.00 H new ATOM 191 N PHE A 15 -3.137 0.670 2.882 1.00 0.00 N ATOM 192 CA PHE A 15 -2.482 -0.519 2.347 1.00 0.00 C ATOM 193 C PHE A 15 -1.140 -0.166 1.713 1.00 0.00 C ATOM 194 O PHE A 15 -0.759 -0.732 0.688 1.00 0.00 O ATOM 195 CB PHE A 15 -3.382 -1.202 1.317 1.00 0.00 C ATOM 196 CG PHE A 15 -4.658 -1.743 1.896 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.646 -2.872 2.699 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.869 -1.122 1.637 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.818 -3.372 3.232 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.045 -1.618 2.168 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.019 -2.745 2.967 1.00 0.00 C ATOM 0 H PHE A 15 -3.300 1.407 2.196 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.301 -1.205 3.174 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.624 -0.489 0.529 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.831 -2.018 0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.710 -3.367 2.911 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.895 -0.241 1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.795 -4.253 3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.983 -1.125 1.959 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.936 -3.135 3.383 1.00 0.00 H new ATOM 211 N TYR A 16 -0.428 0.771 2.329 1.00 0.00 N ATOM 212 CA TYR A 16 0.872 1.198 1.825 1.00 0.00 C ATOM 213 C TYR A 16 1.989 0.353 2.430 1.00 0.00 C ATOM 214 O TYR A 16 2.459 0.625 3.535 1.00 0.00 O ATOM 215 CB TYR A 16 1.099 2.681 2.139 1.00 0.00 C ATOM 216 CG TYR A 16 2.518 3.153 1.898 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.108 3.035 0.645 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.266 3.715 2.925 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.404 3.464 0.424 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.562 4.146 2.710 1.00 0.00 C ATOM 221 CZ TYR A 16 5.125 4.019 1.460 1.00 0.00 C ATOM 222 OH TYR A 16 6.416 4.447 1.243 1.00 0.00 O ATOM 0 H TYR A 16 -0.729 1.249 3.178 1.00 0.00 H new ATOM 0 HA TYR A 16 0.885 1.060 0.744 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.420 3.278 1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.838 2.865 3.181 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.546 2.602 -0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.828 3.817 3.907 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.849 3.365 -0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.130 4.580 3.519 1.00 0.00 H new ATOM 0 HH TYR A 16 6.783 4.814 2.074 1.00 0.00 H new ATOM 232 N THR A 17 2.409 -0.674 1.698 1.00 0.00 N ATOM 233 CA THR A 17 3.470 -1.560 2.161 1.00 0.00 C ATOM 234 C THR A 17 4.555 -1.711 1.101 1.00 0.00 C ATOM 235 O THR A 17 4.263 -1.836 -0.089 1.00 0.00 O ATOM 236 CB THR A 17 2.897 -2.933 2.520 1.00 0.00 C ATOM 237 OG1 THR A 17 2.381 -3.577 1.369 1.00 0.00 O ATOM 238 CG2 THR A 17 1.787 -2.868 3.547 1.00 0.00 C ATOM 0 H THR A 17 2.030 -0.913 0.782 1.00 0.00 H new ATOM 0 HA THR A 17 3.916 -1.116 3.051 1.00 0.00 H new ATOM 0 HB THR A 17 3.730 -3.492 2.945 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.021 -4.454 1.618 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.426 -3.875 3.756 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.167 -2.421 4.465 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.968 -2.262 3.160 1.00 0.00 H new ATOM 246 N THR A 18 5.809 -1.697 1.541 1.00 0.00 N ATOM 247 CA THR A 18 6.939 -1.832 0.632 1.00 0.00 C ATOM 248 C THR A 18 7.576 -3.213 0.757 1.00 0.00 C ATOM 249 O THR A 18 7.561 -4.001 -0.188 1.00 0.00 O ATOM 250 CB THR A 18 7.980 -0.748 0.917 1.00 0.00 C ATOM 251 OG1 THR A 18 8.629 -0.986 2.154 1.00 0.00 O ATOM 252 CG2 THR A 18 7.392 0.645 0.969 1.00 0.00 C ATOM 0 H THR A 18 6.067 -1.593 2.522 1.00 0.00 H new ATOM 0 HA THR A 18 6.571 -1.714 -0.387 1.00 0.00 H new ATOM 0 HB THR A 18 8.684 -0.799 0.086 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.292 -0.283 2.316 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.183 1.366 1.175 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.927 0.880 0.012 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.642 0.694 1.758 1.00 0.00 H new ATOM 260 N LYS A 19 8.132 -3.500 1.931 1.00 0.00 N ATOM 261 CA LYS A 19 8.773 -4.786 2.182 1.00 0.00 C ATOM 262 C LYS A 19 9.858 -5.071 1.148 1.00 0.00 C ATOM 263 O LYS A 19 10.369 -4.103 0.547 1.00 0.00 O ATOM 264 CB LYS A 19 7.733 -5.907 2.169 1.00 0.00 C ATOM 265 CG LYS A 19 6.945 -6.021 3.466 1.00 0.00 C ATOM 266 CD LYS A 19 7.714 -6.805 4.520 1.00 0.00 C ATOM 267 CE LYS A 19 7.946 -5.977 5.773 1.00 0.00 C ATOM 268 NZ LYS A 19 9.309 -6.191 6.336 1.00 0.00 N ATOM 269 OXT LYS A 19 10.188 -6.258 0.949 1.00 0.00 O ATOM 0 H LYS A 19 8.151 -2.858 2.724 1.00 0.00 H new ATOM 0 HA LYS A 19 9.241 -4.742 3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.039 -5.738 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.235 -6.855 1.974 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.720 -5.024 3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.991 -6.511 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.162 -7.709 4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.673 -7.123 4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.811 -4.921 5.540 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.199 -6.236 6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.427 -5.609 7.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.429 -7.194 6.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.023 -5.920 5.630 1.00 0.00 H new TER 283 LYS A 19