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+ 178:sc= -0.491 (180deg=-0.552) USER MOD Single : A 10 HIS : no HE2:sc= -2.57 K(o=-2.6,f=-5.1!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -160:sc= -0.203 (180deg=-0.895) USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -0.0121 (180deg=-0.895) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.835 -10.977 2.852 1.00 0.00 N ATOM 2 CA ILE A 1 3.272 -10.183 1.733 1.00 0.00 C ATOM 3 C ILE A 1 3.030 -8.736 2.148 1.00 0.00 C ATOM 4 O ILE A 1 2.525 -8.469 3.240 1.00 0.00 O ATOM 5 CB ILE A 1 1.949 -10.788 1.228 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.941 -10.901 2.377 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.201 -12.149 0.594 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.414 -11.421 1.949 1.00 0.00 C ATOM 0 H1 ILE A 1 3.957 -11.965 2.550 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.757 -10.583 3.128 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.186 -10.941 3.664 1.00 0.00 H new ATOM 0 HA ILE A 1 4.007 -10.207 0.928 1.00 0.00 H new ATOM 0 HB ILE A 1 1.528 -10.128 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.349 -11.562 3.142 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.815 -9.920 2.836 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.258 -12.566 0.241 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.886 -12.038 -0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.640 -12.819 1.333 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.074 -11.474 2.815 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.844 -10.749 1.206 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.302 -12.416 1.517 1.00 0.00 H new ATOM 22 N CYS A 2 3.397 -7.806 1.273 1.00 0.00 N ATOM 23 CA CYS A 2 3.225 -6.384 1.544 1.00 0.00 C ATOM 24 C CYS A 2 1.749 -6.035 1.727 1.00 0.00 C ATOM 25 O CYS A 2 0.899 -6.441 0.931 1.00 0.00 O ATOM 26 CB CYS A 2 3.809 -5.554 0.400 1.00 0.00 C ATOM 27 SG CYS A 2 5.561 -5.897 0.034 1.00 0.00 S ATOM 0 H CYS A 2 3.817 -8.013 0.367 1.00 0.00 H new ATOM 0 HA CYS A 2 3.754 -6.152 2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.221 -5.735 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.702 -4.497 0.644 1.00 0.00 H new ATOM 32 N ILE A 3 1.447 -5.268 2.770 1.00 0.00 N ATOM 33 CA ILE A 3 0.075 -4.864 3.030 1.00 0.00 C ATOM 34 C ILE A 3 -0.443 -4.007 1.881 1.00 0.00 C ATOM 35 O ILE A 3 -0.174 -2.808 1.807 1.00 0.00 O ATOM 36 CB ILE A 3 -0.065 -4.099 4.364 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.843 -2.862 4.387 1.00 0.00 C ATOM 38 CG2 ILE A 3 0.253 -5.021 5.534 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.765 -2.068 5.675 1.00 0.00 C ATOM 0 H ILE A 3 2.129 -4.918 3.442 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.523 -5.772 3.110 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.096 -3.758 4.457 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.874 -3.177 4.228 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.576 -2.212 3.554 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.151 -4.471 6.469 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.438 -5.864 5.532 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.274 -5.390 5.440 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.434 -1.210 5.615 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.257 -1.721 5.827 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.061 -2.701 6.511 1.00 0.00 H new ATOM 51 N PHE A 4 -1.171 -4.642 0.972 1.00 0.00 N ATOM 52 CA PHE A 4 -1.712 -3.949 -0.189 1.00 0.00 C ATOM 53 C PHE A 4 -2.427 -2.668 0.231 1.00 0.00 C ATOM 54 O PHE A 4 -3.514 -2.708 0.808 1.00 0.00 O ATOM 55 CB PHE A 4 -2.672 -4.868 -0.951 1.00 0.00 C ATOM 56 CG PHE A 4 -3.139 -4.309 -2.267 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.248 -3.690 -3.129 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.468 -4.410 -2.643 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.674 -3.184 -4.343 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.902 -3.905 -3.854 1.00 0.00 C ATOM 61 CZ PHE A 4 -4.003 -3.290 -4.704 1.00 0.00 C ATOM 0 H PHE A 4 -1.400 -5.635 1.016 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.885 -3.679 -0.846 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.179 -5.824 -1.128 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.541 -5.069 -0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.209 -3.602 -2.849 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.174 -4.890 -1.981 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.969 -2.707 -5.008 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.941 -3.991 -4.135 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.339 -2.892 -5.650 1.00 0.00 H new ATOM 71 N CYS A 5 -1.799 -1.533 -0.060 1.00 0.00 N ATOM 72 CA CYS A 5 -2.354 -0.230 0.284 1.00 0.00 C ATOM 73 C CYS A 5 -3.275 0.282 -0.811 1.00 0.00 C ATOM 74 O CYS A 5 -2.944 1.229 -1.524 1.00 0.00 O ATOM 75 CB CYS A 5 -1.233 0.783 0.529 1.00 0.00 C ATOM 76 SG CYS A 5 -0.133 0.377 1.922 1.00 0.00 S ATOM 0 H CYS A 5 -0.898 -1.491 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.936 -0.350 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.633 0.867 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.679 1.761 0.709 1.00 0.00 H new ATOM 81 N CYS A 6 -4.428 -0.352 -0.940 1.00 0.00 N ATOM 82 CA CYS A 6 -5.397 0.041 -1.954 1.00 0.00 C ATOM 83 C CYS A 6 -6.203 1.245 -1.483 1.00 0.00 C ATOM 84 O CYS A 6 -7.418 1.166 -1.301 1.00 0.00 O ATOM 85 CB CYS A 6 -6.321 -1.127 -2.298 1.00 0.00 C ATOM 86 SG CYS A 6 -7.077 -1.020 -3.955 1.00 0.00 S ATOM 0 H CYS A 6 -4.717 -1.139 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.855 0.323 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.755 -2.056 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.114 -1.180 -1.552 1.00 0.00 H new ATOM 91 N GLY A 7 -5.507 2.358 -1.279 1.00 0.00 N ATOM 92 CA GLY A 7 -6.156 3.573 -0.819 1.00 0.00 C ATOM 93 C GLY A 7 -6.786 3.398 0.547 1.00 0.00 C ATOM 94 O GLY A 7 -7.889 3.882 0.798 1.00 0.00 O ATOM 0 H GLY A 7 -4.501 2.441 -1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.426 4.382 -0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.922 3.869 -1.536 1.00 0.00 H new ATOM 98 N CYS A 8 -6.083 2.692 1.428 1.00 0.00 N ATOM 99 CA CYS A 8 -6.580 2.438 2.775 1.00 0.00 C ATOM 100 C CYS A 8 -6.433 3.644 3.661 1.00 0.00 C ATOM 101 O CYS A 8 -7.350 4.030 4.387 1.00 0.00 O ATOM 102 CB CYS A 8 -5.789 1.305 3.456 1.00 0.00 C ATOM 103 SG CYS A 8 -4.113 1.785 4.070 1.00 0.00 S ATOM 0 H CYS A 8 -5.168 2.286 1.233 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.630 2.172 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.373 0.928 4.295 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.679 0.483 2.749 1.00 0.00 H new ATOM 108 N CYS A 9 -5.220 4.142 3.683 1.00 0.00 N ATOM 109 CA CYS A 9 -4.862 5.200 4.575 1.00 0.00 C ATOM 110 C CYS A 9 -4.176 6.377 3.878 1.00 0.00 C ATOM 111 O CYS A 9 -4.706 7.487 3.859 1.00 0.00 O ATOM 112 CB CYS A 9 -3.954 4.536 5.599 1.00 0.00 C ATOM 113 SG CYS A 9 -4.396 2.769 5.886 1.00 0.00 S ATOM 0 H CYS A 9 -4.461 3.821 3.082 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.745 5.653 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.920 4.599 5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.014 5.081 6.541 1.00 0.00 H new ATOM 118 N HIS A 10 -2.990 6.134 3.324 1.00 0.00 N ATOM 119 CA HIS A 10 -2.233 7.187 2.652 1.00 0.00 C ATOM 120 C HIS A 10 -2.740 7.429 1.225 1.00 0.00 C ATOM 121 O HIS A 10 -3.947 7.513 0.997 1.00 0.00 O ATOM 122 CB HIS A 10 -0.734 6.853 2.656 1.00 0.00 C ATOM 123 CG HIS A 10 -0.371 5.577 1.951 1.00 0.00 C ATOM 124 ND1 HIS A 10 0.928 5.125 1.847 1.00 0.00 N ATOM 125 CD2 HIS A 10 -1.136 4.666 1.302 1.00 0.00 C ATOM 126 CE1 HIS A 10 0.946 3.994 1.166 1.00 0.00 C ATOM 127 NE2 HIS A 10 -0.292 3.693 0.823 1.00 0.00 N ATOM 0 H HIS A 10 -2.534 5.221 3.327 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.384 8.113 3.207 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.192 7.676 2.190 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.393 6.790 3.689 1.00 0.00 H new ATOM 0 HD1 HIS A 10 1.747 5.592 2.236 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.209 4.699 1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.825 3.413 0.930 1.00 0.00 H new ATOM 136 N ARG A 11 -1.809 7.551 0.277 1.00 0.00 N ATOM 137 CA ARG A 11 -2.150 7.795 -1.124 1.00 0.00 C ATOM 138 C ARG A 11 -3.279 6.874 -1.583 1.00 0.00 C ATOM 139 O ARG A 11 -3.314 5.694 -1.233 1.00 0.00 O ATOM 140 CB ARG A 11 -0.910 7.594 -2.000 1.00 0.00 C ATOM 141 CG ARG A 11 -1.088 8.064 -3.434 1.00 0.00 C ATOM 142 CD ARG A 11 0.168 7.820 -4.258 1.00 0.00 C ATOM 143 NE ARG A 11 0.031 8.307 -5.628 1.00 0.00 N ATOM 144 CZ ARG A 11 -0.125 9.589 -5.947 1.00 0.00 C ATOM 145 NH1 ARG A 11 -0.148 10.517 -4.998 1.00 0.00 N ATOM 146 NH2 ARG A 11 -0.251 9.946 -7.218 1.00 0.00 N ATOM 0 H ARG A 11 -0.807 7.484 0.457 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.497 8.824 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.071 8.129 -1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.648 6.536 -2.004 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.930 7.541 -3.888 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.330 9.127 -3.443 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.015 8.314 -3.781 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.389 6.753 -4.274 1.00 0.00 H new ATOM 0 HE ARG A 11 0.056 7.624 -6.385 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.046 10.248 -4.019 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.268 11.499 -5.247 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.228 9.237 -7.951 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.371 10.929 -7.462 1.00 0.00 H new ATOM 160 N SER A 12 -4.205 7.429 -2.362 1.00 0.00 N ATOM 161 CA SER A 12 -5.345 6.672 -2.868 1.00 0.00 C ATOM 162 C SER A 12 -4.893 5.527 -3.761 1.00 0.00 C ATOM 163 O SER A 12 -5.476 4.442 -3.740 1.00 0.00 O ATOM 164 CB SER A 12 -6.289 7.594 -3.642 1.00 0.00 C ATOM 165 OG SER A 12 -6.767 8.644 -2.820 1.00 0.00 O ATOM 0 H SER A 12 -4.187 8.405 -2.657 1.00 0.00 H new ATOM 0 HA SER A 12 -5.874 6.250 -2.013 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.768 8.011 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.130 7.018 -4.026 1.00 0.00 H new ATOM 0 HG SER A 12 -7.367 9.219 -3.340 1.00 0.00 H new ATOM 171 N LYS A 13 -3.854 5.779 -4.548 1.00 0.00 N ATOM 172 CA LYS A 13 -3.322 4.772 -5.458 1.00 0.00 C ATOM 173 C LYS A 13 -3.049 3.465 -4.724 1.00 0.00 C ATOM 174 O LYS A 13 -2.345 3.440 -3.713 1.00 0.00 O ATOM 175 CB LYS A 13 -2.037 5.277 -6.119 1.00 0.00 C ATOM 176 CG LYS A 13 -2.233 6.534 -6.954 1.00 0.00 C ATOM 177 CD LYS A 13 -3.212 6.305 -8.096 1.00 0.00 C ATOM 178 CE LYS A 13 -2.717 5.231 -9.054 1.00 0.00 C ATOM 179 NZ LYS A 13 -3.680 4.988 -10.163 1.00 0.00 N ATOM 0 H LYS A 13 -3.363 6.673 -4.574 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.070 4.586 -6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.295 5.477 -5.346 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.631 4.489 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.598 7.340 -6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.273 6.856 -7.357 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.181 6.013 -7.692 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.361 7.238 -8.640 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.754 5.530 -9.468 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.553 4.303 -8.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.305 4.250 -10.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.591 4.678 -9.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.817 5.866 -10.703 1.00 0.00 H new ATOM 193 N CYS A 14 -3.617 2.380 -5.239 1.00 0.00 N ATOM 194 CA CYS A 14 -3.447 1.062 -4.639 1.00 0.00 C ATOM 195 C CYS A 14 -2.048 0.512 -4.912 1.00 0.00 C ATOM 196 O CYS A 14 -1.546 0.599 -6.032 1.00 0.00 O ATOM 197 CB CYS A 14 -4.515 0.105 -5.173 1.00 0.00 C ATOM 198 SG CYS A 14 -6.222 0.626 -4.790 1.00 0.00 S ATOM 0 H CYS A 14 -4.202 2.388 -6.075 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.563 1.156 -3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.405 0.018 -6.254 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.344 -0.887 -4.754 1.00 0.00 H new ATOM 203 N GLY A 15 -1.424 -0.051 -3.878 1.00 0.00 N ATOM 204 CA GLY A 15 -0.090 -0.603 -4.028 1.00 0.00 C ATOM 205 C GLY A 15 0.406 -1.277 -2.764 1.00 0.00 C ATOM 206 O GLY A 15 0.314 -0.713 -1.674 1.00 0.00 O ATOM 0 H GLY A 15 -1.819 -0.134 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.089 -1.325 -4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.600 0.194 -4.306 1.00 0.00 H new ATOM 210 N MET A 16 0.933 -2.489 -2.914 1.00 0.00 N ATOM 211 CA MET A 16 1.449 -3.261 -1.786 1.00 0.00 C ATOM 212 C MET A 16 2.466 -2.455 -0.978 1.00 0.00 C ATOM 213 O MET A 16 3.244 -1.682 -1.538 1.00 0.00 O ATOM 214 CB MET A 16 2.090 -4.554 -2.292 1.00 0.00 C ATOM 215 CG MET A 16 1.144 -5.432 -3.094 1.00 0.00 C ATOM 216 SD MET A 16 1.937 -6.934 -3.700 1.00 0.00 S ATOM 217 CE MET A 16 3.249 -6.243 -4.706 1.00 0.00 C ATOM 0 H MET A 16 1.015 -2.962 -3.814 1.00 0.00 H new ATOM 0 HA MET A 16 0.613 -3.501 -1.129 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.952 -4.304 -2.911 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.464 -5.122 -1.440 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.290 -5.702 -2.473 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.756 -4.864 -3.940 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.598 -6.994 -5.415 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.872 -5.377 -5.250 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.076 -5.937 -4.065 1.00 0.00 H new ATOM 227 N CYS A 17 2.452 -2.638 0.343 1.00 0.00 N ATOM 228 CA CYS A 17 3.375 -1.920 1.226 1.00 0.00 C ATOM 229 C CYS A 17 4.103 -2.872 2.174 1.00 0.00 C ATOM 230 O CYS A 17 3.474 -3.643 2.894 1.00 0.00 O ATOM 231 CB CYS A 17 2.617 -0.883 2.057 1.00 0.00 C ATOM 232 SG CYS A 17 1.718 0.365 1.082 1.00 0.00 S ATOM 0 H CYS A 17 1.816 -3.274 0.824 1.00 0.00 H new ATOM 0 HA CYS A 17 4.110 -1.427 0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.907 -1.402 2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.325 -0.373 2.710 1.00 0.00 H new ATOM 237 N CYS A 18 5.432 -2.796 2.189 1.00 0.00 N ATOM 238 CA CYS A 18 6.236 -3.639 3.072 1.00 0.00 C ATOM 239 C CYS A 18 7.069 -2.794 4.019 1.00 0.00 C ATOM 240 O CYS A 18 8.262 -3.033 4.207 1.00 0.00 O ATOM 241 CB CYS A 18 7.142 -4.571 2.265 1.00 0.00 C ATOM 242 SG CYS A 18 6.391 -6.181 1.859 1.00 0.00 S ATOM 0 H CYS A 18 5.974 -2.162 1.602 1.00 0.00 H new ATOM 0 HA CYS A 18 5.550 -4.247 3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.425 -4.071 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.060 -4.743 2.827 1.00 0.00 H new ATOM 247 N LYS A 19 6.423 -1.806 4.613 1.00 0.00 N ATOM 248 CA LYS A 19 7.088 -0.910 5.550 1.00 0.00 C ATOM 249 C LYS A 19 6.571 -1.124 6.970 1.00 0.00 C ATOM 250 O LYS A 19 5.365 -1.092 7.213 1.00 0.00 O ATOM 251 CB LYS A 19 6.900 0.550 5.124 1.00 0.00 C ATOM 252 CG LYS A 19 7.553 0.879 3.787 1.00 0.00 C ATOM 253 CD LYS A 19 6.813 0.238 2.622 1.00 0.00 C ATOM 254 CE LYS A 19 7.653 0.242 1.356 1.00 0.00 C ATOM 255 NZ LYS A 19 6.903 -0.301 0.190 1.00 0.00 N ATOM 0 H LYS A 19 5.435 -1.601 4.464 1.00 0.00 H new ATOM 0 HA LYS A 19 8.154 -1.139 5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.834 0.768 5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.315 1.201 5.893 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.577 1.960 3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.587 0.535 3.794 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.546 -0.787 2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.881 0.774 2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.976 1.260 1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.554 -0.351 1.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.244 0.150 -0.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.051 -1.329 0.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.889 -0.104 0.307 1.00 0.00 H new ATOM 269 N THR A 20 7.494 -1.343 7.901 1.00 0.00 N ATOM 270 CA THR A 20 7.135 -1.564 9.298 1.00 0.00 C ATOM 271 C THR A 20 6.561 -0.296 9.924 1.00 0.00 C ATOM 272 O THR A 20 7.306 0.702 10.024 1.00 0.00 O ATOM 273 CB THR A 20 8.351 -2.030 10.121 1.00 0.00 C ATOM 274 OG1 THR A 20 8.898 -3.224 9.552 1.00 0.00 O ATOM 275 CG2 THR A 20 7.962 -2.290 11.569 1.00 0.00 C ATOM 276 OXT THR A 20 5.373 -0.312 10.307 1.00 0.00 O ATOM 0 H THR A 20 8.496 -1.372 7.714 1.00 0.00 H new ATOM 0 HA THR A 20 6.376 -2.346 9.313 1.00 0.00 H new ATOM 0 HB THR A 20 9.099 -1.237 10.099 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.672 -3.513 10.080 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.838 -2.618 12.128 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.572 -1.373 12.011 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.197 -3.065 11.607 1.00 0.00 H new TER 284 THR A 20