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+ 139:sc= -4.43! (180deg=-6.49!) USER MOD Single : A 10 HIS : no HD1:sc= -0.248 K(o=-0.25,f=-1.9) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= -0.0647 (180deg=-0.354) USER MOD Single : A 16 MET CE :methyl -159:sc= -0.121 (180deg=-0.756) 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 3.420 -11.159 3.317 1.00 0.00 N ATOM 2 CA ILE A 1 3.010 -10.403 2.106 1.00 0.00 C ATOM 3 C ILE A 1 2.776 -8.932 2.432 1.00 0.00 C ATOM 4 O ILE A 1 2.260 -8.594 3.498 1.00 0.00 O ATOM 5 CB ILE A 1 1.732 -10.991 1.466 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.523 -10.853 2.405 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.955 -12.449 1.087 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.614 -11.684 3.669 1.00 0.00 C ATOM 0 H1 ILE A 1 2.942 -12.083 3.328 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.450 -11.302 3.305 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.156 -10.622 4.168 1.00 0.00 H new ATOM 0 HA ILE A 1 3.828 -10.491 1.391 1.00 0.00 H new ATOM 0 HB ILE A 1 1.514 -10.423 0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.411 -9.805 2.681 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.378 -11.138 1.862 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.047 -12.851 0.637 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.775 -12.518 0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.203 -13.023 1.980 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.280 -11.527 4.273 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.693 -12.739 3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.494 -11.385 4.238 1.00 0.00 H new ATOM 22 N CYS A 2 3.165 -8.060 1.507 1.00 0.00 N ATOM 23 CA CYS A 2 3.004 -6.622 1.691 1.00 0.00 C ATOM 24 C CYS A 2 1.534 -6.254 1.879 1.00 0.00 C ATOM 25 O CYS A 2 0.662 -6.746 1.158 1.00 0.00 O ATOM 26 CB CYS A 2 3.569 -5.867 0.487 1.00 0.00 C ATOM 27 SG CYS A 2 5.305 -6.258 0.095 1.00 0.00 S ATOM 0 H CYS A 2 3.595 -8.325 0.621 1.00 0.00 H new ATOM 0 HA CYS A 2 3.552 -6.337 2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.954 -6.088 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.484 -4.796 0.673 1.00 0.00 H new ATOM 32 N ILE A 3 1.260 -5.371 2.832 1.00 0.00 N ATOM 33 CA ILE A 3 -0.101 -4.936 3.079 1.00 0.00 C ATOM 34 C ILE A 3 -0.612 -4.122 1.903 1.00 0.00 C ATOM 35 O ILE A 3 -0.338 -2.926 1.788 1.00 0.00 O ATOM 36 CB ILE A 3 -0.213 -4.106 4.366 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.975 -3.152 4.482 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.293 -5.019 5.581 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.765 -2.034 5.481 1.00 0.00 C ATOM 0 H ILE A 3 1.960 -4.947 3.441 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.711 -5.831 3.202 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.128 -3.514 4.325 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.860 -3.721 4.768 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.178 -2.718 3.503 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.372 -4.415 6.485 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.169 -5.662 5.496 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.605 -5.635 5.633 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.650 -1.399 5.508 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.099 -1.440 5.185 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.593 -2.458 6.470 1.00 0.00 H new ATOM 51 N PHE A 4 -1.340 -4.791 1.021 1.00 0.00 N ATOM 52 CA PHE A 4 -1.886 -4.156 -0.172 1.00 0.00 C ATOM 53 C PHE A 4 -2.593 -2.849 0.179 1.00 0.00 C ATOM 54 O PHE A 4 -3.678 -2.850 0.760 1.00 0.00 O ATOM 55 CB PHE A 4 -2.856 -5.117 -0.865 1.00 0.00 C ATOM 56 CG PHE A 4 -3.345 -4.644 -2.206 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.486 -4.017 -3.097 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.665 -4.838 -2.580 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.937 -3.592 -4.332 1.00 0.00 C ATOM 60 CE2 PHE A 4 -5.121 -4.414 -3.813 1.00 0.00 C ATOM 61 CZ PHE A 4 -4.255 -3.790 -4.690 1.00 0.00 C ATOM 0 H PHE A 4 -1.568 -5.781 1.109 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.065 -3.920 -0.849 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.365 -6.082 -0.990 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.716 -5.279 -0.214 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.453 -3.859 -2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.346 -5.327 -1.899 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.258 -3.105 -5.017 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.153 -4.570 -4.091 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.609 -3.458 -5.655 1.00 0.00 H new ATOM 71 N CYS A 5 -1.961 -1.735 -0.184 1.00 0.00 N ATOM 72 CA CYS A 5 -2.512 -0.410 0.083 1.00 0.00 C ATOM 73 C CYS A 5 -3.459 0.014 -1.026 1.00 0.00 C ATOM 74 O CYS A 5 -3.161 0.925 -1.799 1.00 0.00 O ATOM 75 CB CYS A 5 -1.389 0.620 0.230 1.00 0.00 C ATOM 76 SG CYS A 5 -0.253 0.310 1.620 1.00 0.00 S ATOM 0 H CYS A 5 -1.062 -1.725 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.070 -0.461 1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.813 0.644 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.833 1.607 0.354 1.00 0.00 H new ATOM 81 N CYS A 6 -4.597 -0.656 -1.102 1.00 0.00 N ATOM 82 CA CYS A 6 -5.587 -0.350 -2.125 1.00 0.00 C ATOM 83 C CYS A 6 -6.424 0.859 -1.727 1.00 0.00 C ATOM 84 O CYS A 6 -7.643 0.769 -1.576 1.00 0.00 O ATOM 85 CB CYS A 6 -6.481 -1.561 -2.398 1.00 0.00 C ATOM 86 SG CYS A 6 -7.310 -1.520 -4.022 1.00 0.00 S ATOM 0 H CYS A 6 -4.859 -1.413 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.055 -0.106 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.878 -2.467 -2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.238 -1.624 -1.617 1.00 0.00 H new ATOM 91 N GLY A 7 -5.749 1.990 -1.563 1.00 0.00 N ATOM 92 CA GLY A 7 -6.423 3.220 -1.188 1.00 0.00 C ATOM 93 C GLY A 7 -7.122 3.124 0.155 1.00 0.00 C ATOM 94 O GLY A 7 -8.243 3.607 0.311 1.00 0.00 O ATOM 0 H GLY A 7 -4.740 2.078 -1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.696 4.032 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.154 3.476 -1.955 1.00 0.00 H new ATOM 98 N CYS A 8 -6.462 2.501 1.127 1.00 0.00 N ATOM 99 CA CYS A 8 -7.037 2.350 2.460 1.00 0.00 C ATOM 100 C CYS A 8 -7.003 3.648 3.218 1.00 0.00 C ATOM 101 O CYS A 8 -7.981 4.065 3.841 1.00 0.00 O ATOM 102 CB CYS A 8 -6.241 1.338 3.305 1.00 0.00 C ATOM 103 SG CYS A 8 -4.624 1.962 3.949 1.00 0.00 S ATOM 0 H CYS A 8 -5.533 2.094 1.018 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.061 2.010 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.857 1.028 4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.057 0.449 2.702 1.00 0.00 H new ATOM 108 N CYS A 9 -5.815 4.203 3.253 1.00 0.00 N ATOM 109 CA CYS A 9 -5.545 5.371 4.031 1.00 0.00 C ATOM 110 C CYS A 9 -4.864 6.470 3.218 1.00 0.00 C ATOM 111 O CYS A 9 -5.358 7.595 3.141 1.00 0.00 O ATOM 112 CB CYS A 9 -4.667 4.869 5.167 1.00 0.00 C ATOM 113 SG CYS A 9 -5.051 3.124 5.628 1.00 0.00 S ATOM 0 H CYS A 9 -5.009 3.849 2.737 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.460 5.840 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.620 4.943 4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.801 5.511 6.038 1.00 0.00 H new ATOM 118 N HIS A 10 -3.725 6.136 2.619 1.00 0.00 N ATOM 119 CA HIS A 10 -2.969 7.093 1.818 1.00 0.00 C ATOM 120 C HIS A 10 -3.662 7.362 0.481 1.00 0.00 C ATOM 121 O HIS A 10 -4.888 7.453 0.417 1.00 0.00 O ATOM 122 CB HIS A 10 -1.546 6.579 1.589 1.00 0.00 C ATOM 123 CG HIS A 10 -0.749 6.447 2.849 1.00 0.00 C ATOM 124 ND1 HIS A 10 -1.133 5.645 3.904 1.00 0.00 N ATOM 125 CD2 HIS A 10 0.421 7.021 3.221 1.00 0.00 C ATOM 126 CE1 HIS A 10 -0.237 5.734 4.870 1.00 0.00 C ATOM 127 NE2 HIS A 10 0.715 6.561 4.481 1.00 0.00 N ATOM 0 H HIS A 10 -3.305 5.208 2.673 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.921 8.034 2.366 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.594 5.608 1.095 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.028 7.257 0.910 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.011 7.711 2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.277 5.218 5.818 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.537 6.817 5.028 1.00 0.00 H new ATOM 136 N ARG A 11 -2.870 7.491 -0.583 1.00 0.00 N ATOM 137 CA ARG A 11 -3.407 7.752 -1.913 1.00 0.00 C ATOM 138 C ARG A 11 -4.331 6.627 -2.364 1.00 0.00 C ATOM 139 O ARG A 11 -4.177 5.476 -1.953 1.00 0.00 O ATOM 140 CB ARG A 11 -2.270 7.941 -2.919 1.00 0.00 C ATOM 141 CG ARG A 11 -1.360 9.111 -2.583 1.00 0.00 C ATOM 142 CD ARG A 11 -0.297 9.318 -3.650 1.00 0.00 C ATOM 143 NE ARG A 11 0.557 10.463 -3.350 1.00 0.00 N ATOM 144 CZ ARG A 11 1.550 10.867 -4.136 1.00 0.00 C ATOM 145 NH1 ARG A 11 1.813 10.222 -5.264 1.00 0.00 N ATOM 146 NH2 ARG A 11 2.280 11.920 -3.795 1.00 0.00 N ATOM 0 H ARG A 11 -1.853 7.418 -0.547 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.992 8.671 -1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.676 7.028 -2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.694 8.092 -3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.956 10.018 -2.481 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.880 8.935 -1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.315 8.420 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.777 9.466 -4.617 1.00 0.00 H new ATOM 0 HE ARG A 11 0.382 10.982 -2.489 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.253 9.413 -5.531 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.576 10.535 -5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.080 12.421 -2.929 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.042 12.229 -4.399 1.00 0.00 H new ATOM 160 N SER A 12 -5.298 6.974 -3.208 1.00 0.00 N ATOM 161 CA SER A 12 -6.262 6.009 -3.718 1.00 0.00 C ATOM 162 C SER A 12 -5.566 4.880 -4.466 1.00 0.00 C ATOM 163 O SER A 12 -6.054 3.751 -4.494 1.00 0.00 O ATOM 164 CB SER A 12 -7.267 6.702 -4.640 1.00 0.00 C ATOM 165 OG SER A 12 -6.616 7.298 -5.748 1.00 0.00 O ATOM 0 H SER A 12 -5.434 7.924 -3.554 1.00 0.00 H new ATOM 0 HA SER A 12 -6.791 5.581 -2.867 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.001 5.978 -4.992 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.812 7.463 -4.082 1.00 0.00 H new ATOM 0 HG SER A 12 -7.280 7.733 -6.323 1.00 0.00 H new ATOM 171 N LYS A 13 -4.429 5.198 -5.078 1.00 0.00 N ATOM 172 CA LYS A 13 -3.668 4.209 -5.836 1.00 0.00 C ATOM 173 C LYS A 13 -3.434 2.943 -5.018 1.00 0.00 C ATOM 174 O LYS A 13 -2.878 2.991 -3.920 1.00 0.00 O ATOM 175 CB LYS A 13 -2.327 4.794 -6.281 1.00 0.00 C ATOM 176 CG LYS A 13 -2.460 5.943 -7.266 1.00 0.00 C ATOM 177 CD LYS A 13 -1.099 6.455 -7.710 1.00 0.00 C ATOM 178 CE LYS A 13 -1.231 7.548 -8.757 1.00 0.00 C ATOM 179 NZ LYS A 13 -1.958 7.071 -9.967 1.00 0.00 N ATOM 0 H LYS A 13 -4.015 6.130 -5.064 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.254 3.944 -6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.782 5.141 -5.403 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.729 4.004 -6.736 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.028 5.614 -8.136 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.023 6.755 -6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.554 6.839 -6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.513 5.630 -8.115 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.759 8.400 -8.328 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.239 7.898 -9.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.783 7.724 -10.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.621 6.121 -10.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.978 7.034 -9.767 1.00 0.00 H new ATOM 193 N CYS A 14 -3.864 1.811 -5.566 1.00 0.00 N ATOM 194 CA CYS A 14 -3.707 0.524 -4.898 1.00 0.00 C ATOM 195 C CYS A 14 -2.320 -0.059 -5.156 1.00 0.00 C ATOM 196 O CYS A 14 -1.841 -0.067 -6.291 1.00 0.00 O ATOM 197 CB CYS A 14 -4.793 -0.448 -5.370 1.00 0.00 C ATOM 198 SG CYS A 14 -6.488 0.090 -4.958 1.00 0.00 S ATOM 0 H CYS A 14 -4.325 1.759 -6.474 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.813 0.678 -3.824 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.713 -0.572 -6.450 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.613 -1.426 -4.923 1.00 0.00 H new ATOM 203 N GLY A 15 -1.676 -0.546 -4.096 1.00 0.00 N ATOM 204 CA GLY A 15 -0.350 -1.121 -4.233 1.00 0.00 C ATOM 205 C GLY A 15 0.171 -1.705 -2.933 1.00 0.00 C ATOM 206 O GLY A 15 0.117 -1.057 -1.889 1.00 0.00 O ATOM 0 H GLY A 15 -2.050 -0.552 -3.147 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.373 -1.901 -4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.340 -0.354 -4.584 1.00 0.00 H new ATOM 210 N MET A 16 0.672 -2.936 -3.004 1.00 0.00 N ATOM 211 CA MET A 16 1.204 -3.627 -1.833 1.00 0.00 C ATOM 212 C MET A 16 2.256 -2.782 -1.117 1.00 0.00 C ATOM 213 O MET A 16 3.038 -2.075 -1.754 1.00 0.00 O ATOM 214 CB MET A 16 1.807 -4.969 -2.249 1.00 0.00 C ATOM 215 CG MET A 16 0.809 -5.903 -2.915 1.00 0.00 C ATOM 216 SD MET A 16 1.551 -7.470 -3.411 1.00 0.00 S ATOM 217 CE MET A 16 2.785 -6.909 -4.581 1.00 0.00 C ATOM 0 H MET A 16 0.720 -3.478 -3.867 1.00 0.00 H new ATOM 0 HA MET A 16 0.381 -3.797 -1.139 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.636 -4.789 -2.933 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.221 -5.461 -1.369 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.016 -6.097 -2.229 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.386 -5.412 -3.791 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.064 -7.732 -5.239 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.377 -6.092 -5.176 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.666 -6.561 -4.042 1.00 0.00 H new ATOM 227 N CYS A 17 2.264 -2.856 0.213 1.00 0.00 N ATOM 228 CA CYS A 17 3.216 -2.090 1.016 1.00 0.00 C ATOM 229 C CYS A 17 3.962 -2.984 2.005 1.00 0.00 C ATOM 230 O CYS A 17 3.348 -3.706 2.788 1.00 0.00 O ATOM 231 CB CYS A 17 2.486 -0.988 1.787 1.00 0.00 C ATOM 232 SG CYS A 17 1.578 0.197 0.741 1.00 0.00 S ATOM 0 H CYS A 17 1.625 -3.436 0.756 1.00 0.00 H new ATOM 0 HA CYS A 17 3.942 -1.649 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.785 -1.452 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.213 -0.440 2.387 1.00 0.00 H new ATOM 237 N CYS A 18 5.291 -2.921 1.977 1.00 0.00 N ATOM 238 CA CYS A 18 6.116 -3.716 2.885 1.00 0.00 C ATOM 239 C CYS A 18 7.001 -2.827 3.747 1.00 0.00 C ATOM 240 O CYS A 18 8.219 -3.006 3.802 1.00 0.00 O ATOM 241 CB CYS A 18 6.973 -4.719 2.113 1.00 0.00 C ATOM 242 SG CYS A 18 6.202 -6.357 1.908 1.00 0.00 S ATOM 0 H CYS A 18 5.820 -2.329 1.337 1.00 0.00 H new ATOM 0 HA CYS A 18 5.441 -4.267 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.195 -4.308 1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.925 -4.840 2.630 1.00 0.00 H new ATOM 247 N LYS A 19 6.380 -1.873 4.421 1.00 0.00 N ATOM 248 CA LYS A 19 7.106 -0.954 5.289 1.00 0.00 C ATOM 249 C LYS A 19 7.322 -1.567 6.670 1.00 0.00 C ATOM 250 O LYS A 19 6.402 -2.134 7.257 1.00 0.00 O ATOM 251 CB LYS A 19 6.353 0.370 5.408 1.00 0.00 C ATOM 252 CG LYS A 19 6.037 1.034 4.070 1.00 0.00 C ATOM 253 CD LYS A 19 7.295 1.426 3.303 1.00 0.00 C ATOM 254 CE LYS A 19 7.850 0.272 2.479 1.00 0.00 C ATOM 255 NZ LYS A 19 9.086 0.658 1.742 1.00 0.00 N ATOM 0 H LYS A 19 5.373 -1.713 4.385 1.00 0.00 H new ATOM 0 HA LYS A 19 8.083 -0.764 4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.420 0.197 5.944 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.945 1.058 6.011 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.441 0.353 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.429 1.922 4.243 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.070 2.265 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.055 1.767 4.006 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.067 -0.571 3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.094 -0.063 1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.432 -0.155 1.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.874 1.446 1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.817 0.954 2.420 1.00 0.00 H new ATOM 269 N THR A 20 8.544 -1.448 7.182 1.00 0.00 N ATOM 270 CA THR A 20 8.879 -1.991 8.494 1.00 0.00 C ATOM 271 C THR A 20 8.058 -1.323 9.591 1.00 0.00 C ATOM 272 O THR A 20 7.849 -1.962 10.644 1.00 0.00 O ATOM 273 CB THR A 20 10.376 -1.818 8.811 1.00 0.00 C ATOM 274 OG1 THR A 20 10.723 -0.428 8.811 1.00 0.00 O ATOM 275 CG2 THR A 20 11.233 -2.559 7.797 1.00 0.00 C ATOM 276 OXT THR A 20 7.630 -0.167 9.390 1.00 0.00 O ATOM 0 H THR A 20 9.317 -0.981 6.709 1.00 0.00 H new ATOM 0 HA THR A 20 8.644 -3.055 8.464 1.00 0.00 H new ATOM 0 HB THR A 20 10.564 -2.238 9.799 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.676 -0.329 9.015 1.00 0.00 H new ATOM 0 HG21 THR A 20 12.286 -2.422 8.042 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.990 -3.621 7.822 1.00 0.00 H new ATOM 0 HG23 THR A 20 11.038 -2.166 6.799 1.00 0.00 H new