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+ 141:sc= -0.576 (180deg=-1.03) USER MOD Single : A 10 HIS : no HD1:sc= -0.982 K(o=-0.98,f=-2.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= -2.91! (180deg=-5.75!) USER MOD Single : A 16 MET CE :methyl 160:sc= -0.128 (180deg=-0.615) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.0255 (180deg=-0.238) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.255 -10.618 3.724 1.00 0.00 N ATOM 2 CA ILE A 1 3.731 -10.125 2.426 1.00 0.00 C ATOM 3 C ILE A 1 3.326 -8.657 2.514 1.00 0.00 C ATOM 4 O ILE A 1 2.806 -8.205 3.534 1.00 0.00 O ATOM 5 CB ILE A 1 2.532 -10.977 1.943 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.450 -11.083 3.025 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.004 -12.364 1.533 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.521 -9.888 3.089 1.00 0.00 C ATOM 0 H1 ILE A 1 3.920 -11.589 3.887 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.295 -10.609 3.704 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.918 -10.002 4.491 1.00 0.00 H new ATOM 0 HA ILE A 1 4.537 -10.219 1.698 1.00 0.00 H new ATOM 0 HB ILE A 1 2.093 -10.479 1.078 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.858 -11.981 2.845 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.932 -11.208 3.995 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.152 -12.953 1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.729 -12.277 0.723 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.470 -12.857 2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.215 -10.041 3.879 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.099 -8.989 3.301 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.009 -9.774 2.134 1.00 0.00 H new ATOM 22 N CYS A 2 3.583 -7.914 1.442 1.00 0.00 N ATOM 23 CA CYS A 2 3.254 -6.494 1.400 1.00 0.00 C ATOM 24 C CYS A 2 1.740 -6.294 1.440 1.00 0.00 C ATOM 25 O CYS A 2 1.005 -6.842 0.613 1.00 0.00 O ATOM 26 CB CYS A 2 3.844 -5.861 0.140 1.00 0.00 C ATOM 27 SG CYS A 2 5.606 -6.248 -0.126 1.00 0.00 S ATOM 0 H CYS A 2 4.018 -8.272 0.591 1.00 0.00 H new ATOM 0 HA CYS A 2 3.685 -6.007 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.273 -6.198 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.725 -4.779 0.199 1.00 0.00 H new ATOM 32 N ILE A 3 1.270 -5.511 2.404 1.00 0.00 N ATOM 33 CA ILE A 3 -0.159 -5.266 2.530 1.00 0.00 C ATOM 34 C ILE A 3 -0.646 -4.270 1.487 1.00 0.00 C ATOM 35 O ILE A 3 -0.570 -3.056 1.677 1.00 0.00 O ATOM 36 CB ILE A 3 -0.544 -4.784 3.943 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.271 -3.551 4.343 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.350 -5.907 4.951 1.00 0.00 C ATOM 39 CD1 ILE A 3 -0.053 -3.028 5.727 1.00 0.00 C ATOM 0 H ILE A 3 1.849 -5.041 3.100 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.653 -6.222 2.357 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.596 -4.500 3.935 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.332 -3.797 4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.096 -2.759 3.615 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.625 -5.555 5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.980 -6.753 4.679 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.695 -6.218 4.952 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.563 -2.155 5.939 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.106 -2.749 5.773 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.150 -3.803 6.466 1.00 0.00 H new ATOM 51 N PHE A 4 -1.144 -4.807 0.380 1.00 0.00 N ATOM 52 CA PHE A 4 -1.654 -3.988 -0.716 1.00 0.00 C ATOM 53 C PHE A 4 -2.584 -2.902 -0.173 1.00 0.00 C ATOM 54 O PHE A 4 -3.711 -3.183 0.236 1.00 0.00 O ATOM 55 CB PHE A 4 -2.398 -4.877 -1.717 1.00 0.00 C ATOM 56 CG PHE A 4 -2.495 -4.302 -3.103 1.00 0.00 C ATOM 57 CD1 PHE A 4 -1.380 -3.754 -3.721 1.00 0.00 C ATOM 58 CD2 PHE A 4 -3.697 -4.322 -3.792 1.00 0.00 C ATOM 59 CE1 PHE A 4 -1.465 -3.237 -5.000 1.00 0.00 C ATOM 60 CE2 PHE A 4 -3.786 -3.805 -5.071 1.00 0.00 C ATOM 61 CZ PHE A 4 -2.669 -3.263 -5.675 1.00 0.00 C ATOM 0 H PHE A 4 -1.206 -5.812 0.216 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.819 -3.504 -1.223 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.895 -5.842 -1.771 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.405 -5.063 -1.342 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.436 -3.731 -3.197 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.574 -4.746 -3.325 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.590 -2.813 -5.471 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.729 -3.825 -5.597 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.737 -2.860 -6.675 1.00 0.00 H new ATOM 71 N CYS A 5 -2.089 -1.666 -0.147 1.00 0.00 N ATOM 72 CA CYS A 5 -2.856 -0.538 0.375 1.00 0.00 C ATOM 73 C CYS A 5 -3.689 0.153 -0.705 1.00 0.00 C ATOM 74 O CYS A 5 -3.196 1.030 -1.415 1.00 0.00 O ATOM 75 CB CYS A 5 -1.912 0.480 1.022 1.00 0.00 C ATOM 76 SG CYS A 5 -1.051 -0.126 2.508 1.00 0.00 S ATOM 0 H CYS A 5 -1.158 -1.420 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.547 -0.937 1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.168 0.786 0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.484 1.370 1.286 1.00 0.00 H new ATOM 81 N CYS A 6 -4.960 -0.228 -0.803 1.00 0.00 N ATOM 82 CA CYS A 6 -5.871 0.375 -1.772 1.00 0.00 C ATOM 83 C CYS A 6 -6.602 1.569 -1.166 1.00 0.00 C ATOM 84 O CYS A 6 -7.813 1.521 -0.949 1.00 0.00 O ATOM 85 CB CYS A 6 -6.880 -0.652 -2.287 1.00 0.00 C ATOM 86 SG CYS A 6 -6.264 -1.674 -3.663 1.00 0.00 S ATOM 0 H CYS A 6 -5.383 -0.952 -0.223 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.273 0.726 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.169 -1.306 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.780 -0.130 -2.611 1.00 0.00 H new ATOM 91 N GLY A 7 -5.860 2.634 -0.892 1.00 0.00 N ATOM 92 CA GLY A 7 -6.457 3.823 -0.308 1.00 0.00 C ATOM 93 C GLY A 7 -6.651 3.693 1.190 1.00 0.00 C ATOM 94 O GLY A 7 -7.753 3.890 1.701 1.00 0.00 O ATOM 0 H GLY A 7 -4.856 2.698 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.823 4.685 -0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.420 4.013 -0.782 1.00 0.00 H new ATOM 98 N CYS A 8 -5.574 3.352 1.890 1.00 0.00 N ATOM 99 CA CYS A 8 -5.620 3.182 3.338 1.00 0.00 C ATOM 100 C CYS A 8 -5.981 4.461 4.043 1.00 0.00 C ATOM 101 O CYS A 8 -6.807 4.485 4.955 1.00 0.00 O ATOM 102 CB CYS A 8 -4.245 2.769 3.891 1.00 0.00 C ATOM 103 SG CYS A 8 -3.003 4.136 3.986 1.00 0.00 S ATOM 0 H CYS A 8 -4.656 3.188 1.477 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.373 2.415 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.381 2.351 4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.841 1.974 3.265 1.00 0.00 H new ATOM 108 N CYS A 9 -5.245 5.489 3.694 1.00 0.00 N ATOM 109 CA CYS A 9 -5.356 6.745 4.367 1.00 0.00 C ATOM 110 C CYS A 9 -5.560 7.928 3.418 1.00 0.00 C ATOM 111 O CYS A 9 -6.611 8.570 3.438 1.00 0.00 O ATOM 112 CB CYS A 9 -4.064 6.861 5.163 1.00 0.00 C ATOM 113 SG CYS A 9 -3.430 5.219 5.717 1.00 0.00 S ATOM 0 H CYS A 9 -4.559 5.471 2.940 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.242 6.778 5.001 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.307 7.353 4.552 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.232 7.495 6.033 1.00 0.00 H new ATOM 118 N HIS A 10 -4.550 8.226 2.603 1.00 0.00 N ATOM 119 CA HIS A 10 -4.633 9.349 1.672 1.00 0.00 C ATOM 120 C HIS A 10 -4.462 8.898 0.224 1.00 0.00 C ATOM 121 O HIS A 10 -5.291 9.214 -0.631 1.00 0.00 O ATOM 122 CB HIS A 10 -3.574 10.398 2.023 1.00 0.00 C ATOM 123 CG HIS A 10 -3.629 11.625 1.165 1.00 0.00 C ATOM 124 ND1 HIS A 10 -3.454 11.597 -0.203 1.00 0.00 N ATOM 125 CD2 HIS A 10 -3.840 12.924 1.489 1.00 0.00 C ATOM 126 CE1 HIS A 10 -3.552 12.826 -0.683 1.00 0.00 C ATOM 127 NE2 HIS A 10 -3.787 13.648 0.323 1.00 0.00 N ATOM 0 H HIS A 10 -3.671 7.710 2.568 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.627 9.787 1.767 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.697 10.690 3.066 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.586 9.947 1.933 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.017 13.317 2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.456 13.109 -1.721 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.909 14.658 0.247 1.00 0.00 H new ATOM 136 N ARG A 11 -3.382 8.172 -0.053 1.00 0.00 N ATOM 137 CA ARG A 11 -3.113 7.698 -1.407 1.00 0.00 C ATOM 138 C ARG A 11 -4.252 6.816 -1.905 1.00 0.00 C ATOM 139 O ARG A 11 -4.464 5.716 -1.400 1.00 0.00 O ATOM 140 CB ARG A 11 -1.795 6.920 -1.448 1.00 0.00 C ATOM 141 CG ARG A 11 -1.398 6.441 -2.839 1.00 0.00 C ATOM 142 CD ARG A 11 -1.017 7.596 -3.757 1.00 0.00 C ATOM 143 NE ARG A 11 -2.158 8.451 -4.080 1.00 0.00 N ATOM 144 CZ ARG A 11 -2.073 9.534 -4.849 1.00 0.00 C ATOM 145 NH1 ARG A 11 -0.907 9.893 -5.369 1.00 0.00 N ATOM 146 NH2 ARG A 11 -3.155 10.259 -5.098 1.00 0.00 N ATOM 0 H ARG A 11 -2.683 7.900 0.638 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.032 8.566 -2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.000 7.552 -1.053 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.874 6.057 -0.787 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.558 5.751 -2.758 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.226 5.886 -3.280 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.241 8.195 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.592 7.199 -4.679 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.070 8.204 -3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.072 9.339 -5.180 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.845 10.724 -5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.054 9.987 -4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.088 11.089 -5.687 1.00 0.00 H new ATOM 160 N SER A 12 -4.983 7.310 -2.901 1.00 0.00 N ATOM 161 CA SER A 12 -6.104 6.570 -3.470 1.00 0.00 C ATOM 162 C SER A 12 -5.619 5.377 -4.286 1.00 0.00 C ATOM 163 O SER A 12 -6.188 4.288 -4.211 1.00 0.00 O ATOM 164 CB SER A 12 -6.955 7.493 -4.347 1.00 0.00 C ATOM 165 OG SER A 12 -6.193 8.027 -5.416 1.00 0.00 O ATOM 0 H SER A 12 -4.818 8.220 -3.330 1.00 0.00 H new ATOM 0 HA SER A 12 -6.712 6.195 -2.647 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.806 6.940 -4.744 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.357 8.305 -3.742 1.00 0.00 H new ATOM 0 HG SER A 12 -6.760 8.611 -5.962 1.00 0.00 H new ATOM 171 N LYS A 13 -4.567 5.594 -5.067 1.00 0.00 N ATOM 172 CA LYS A 13 -4.003 4.543 -5.906 1.00 0.00 C ATOM 173 C LYS A 13 -3.507 3.373 -5.063 1.00 0.00 C ATOM 174 O LYS A 13 -2.787 3.562 -4.083 1.00 0.00 O ATOM 175 CB LYS A 13 -2.855 5.098 -6.750 1.00 0.00 C ATOM 176 CG LYS A 13 -3.281 6.202 -7.704 1.00 0.00 C ATOM 177 CD LYS A 13 -2.110 6.741 -8.517 1.00 0.00 C ATOM 178 CE LYS A 13 -1.583 5.715 -9.513 1.00 0.00 C ATOM 179 NZ LYS A 13 -0.881 4.584 -8.845 1.00 0.00 N ATOM 0 H LYS A 13 -4.086 6.491 -5.137 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.792 4.181 -6.565 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.080 5.481 -6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.410 4.285 -7.324 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.046 5.821 -8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.733 7.016 -7.137 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.423 7.638 -9.052 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.306 7.037 -7.842 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.413 5.326 -10.103 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.900 6.204 -10.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.029 4.335 -9.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.609 4.865 -7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.515 3.761 -8.799 1.00 0.00 H new ATOM 193 N CYS A 14 -3.894 2.163 -5.457 1.00 0.00 N ATOM 194 CA CYS A 14 -3.484 0.959 -4.743 1.00 0.00 C ATOM 195 C CYS A 14 -1.971 0.795 -4.785 1.00 0.00 C ATOM 196 O CYS A 14 -1.333 1.078 -5.800 1.00 0.00 O ATOM 197 CB CYS A 14 -4.152 -0.279 -5.345 1.00 0.00 C ATOM 198 SG CYS A 14 -5.964 -0.330 -5.161 1.00 0.00 S ATOM 0 H CYS A 14 -4.491 1.991 -6.266 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.799 1.063 -3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.906 -0.328 -6.406 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.728 -1.168 -4.878 1.00 0.00 H new ATOM 203 N GLY A 15 -1.404 0.328 -3.679 1.00 0.00 N ATOM 204 CA GLY A 15 0.030 0.125 -3.611 1.00 0.00 C ATOM 205 C GLY A 15 0.426 -0.736 -2.431 1.00 0.00 C ATOM 206 O GLY A 15 0.130 -0.402 -1.284 1.00 0.00 O ATOM 0 H GLY A 15 -1.912 0.086 -2.828 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.374 -0.344 -4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.530 1.091 -3.539 1.00 0.00 H new ATOM 210 N MET A 16 1.092 -1.850 -2.717 1.00 0.00 N ATOM 211 CA MET A 16 1.526 -2.774 -1.678 1.00 0.00 C ATOM 212 C MET A 16 2.375 -2.063 -0.627 1.00 0.00 C ATOM 213 O MET A 16 3.312 -1.338 -0.959 1.00 0.00 O ATOM 214 CB MET A 16 2.314 -3.930 -2.296 1.00 0.00 C ATOM 215 CG MET A 16 3.550 -3.486 -3.063 1.00 0.00 C ATOM 216 SD MET A 16 4.470 -4.869 -3.767 1.00 0.00 S ATOM 217 CE MET A 16 3.249 -5.562 -4.881 1.00 0.00 C ATOM 0 H MET A 16 1.343 -2.135 -3.664 1.00 0.00 H new ATOM 0 HA MET A 16 0.638 -3.169 -1.185 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.615 -4.617 -1.505 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.660 -4.485 -2.968 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.252 -2.809 -3.863 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.203 -2.923 -2.396 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.748 -6.175 -5.632 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.549 -6.178 -4.316 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.707 -4.755 -5.374 1.00 0.00 H new ATOM 227 N CYS A 17 2.043 -2.286 0.642 1.00 0.00 N ATOM 228 CA CYS A 17 2.781 -1.676 1.739 1.00 0.00 C ATOM 229 C CYS A 17 3.690 -2.700 2.400 1.00 0.00 C ATOM 230 O CYS A 17 3.339 -3.300 3.418 1.00 0.00 O ATOM 231 CB CYS A 17 1.826 -1.070 2.770 1.00 0.00 C ATOM 232 SG CYS A 17 0.890 0.376 2.176 1.00 0.00 S ATOM 0 H CYS A 17 1.269 -2.883 0.933 1.00 0.00 H new ATOM 0 HA CYS A 17 3.395 -0.874 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.121 -1.838 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.399 -0.779 3.650 1.00 0.00 H new ATOM 237 N CYS A 18 4.858 -2.894 1.806 1.00 0.00 N ATOM 238 CA CYS A 18 5.831 -3.842 2.321 1.00 0.00 C ATOM 239 C CYS A 18 6.338 -3.393 3.684 1.00 0.00 C ATOM 240 O CYS A 18 6.551 -2.202 3.916 1.00 0.00 O ATOM 241 CB CYS A 18 6.998 -3.984 1.343 1.00 0.00 C ATOM 242 SG CYS A 18 6.490 -4.434 -0.348 1.00 0.00 S ATOM 0 H CYS A 18 5.155 -2.404 0.962 1.00 0.00 H new ATOM 0 HA CYS A 18 5.347 -4.812 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.548 -3.043 1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.685 -4.742 1.720 1.00 0.00 H new ATOM 247 N LYS A 19 6.513 -4.353 4.583 1.00 0.00 N ATOM 248 CA LYS A 19 6.983 -4.071 5.937 1.00 0.00 C ATOM 249 C LYS A 19 8.156 -3.092 5.921 1.00 0.00 C ATOM 250 O LYS A 19 9.085 -3.232 5.126 1.00 0.00 O ATOM 251 CB LYS A 19 7.390 -5.368 6.652 1.00 0.00 C ATOM 252 CG LYS A 19 8.674 -6.003 6.128 1.00 0.00 C ATOM 253 CD LYS A 19 8.531 -6.488 4.693 1.00 0.00 C ATOM 254 CE LYS A 19 9.789 -7.194 4.216 1.00 0.00 C ATOM 255 NZ LYS A 19 10.993 -6.326 4.333 1.00 0.00 N ATOM 0 H LYS A 19 6.336 -5.340 4.399 1.00 0.00 H new ATOM 0 HA LYS A 19 6.160 -3.611 6.484 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.510 -5.160 7.715 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.578 -6.090 6.559 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.486 -5.278 6.185 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.950 -6.842 6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.682 -7.167 4.620 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.318 -5.641 4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.939 -8.102 4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.662 -7.500 3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.789 -6.768 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.792 -5.396 3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.239 -6.208 5.336 1.00 0.00 H new ATOM 269 N THR A 20 8.097 -2.097 6.802 1.00 0.00 N ATOM 270 CA THR A 20 9.145 -1.087 6.891 1.00 0.00 C ATOM 271 C THR A 20 10.478 -1.711 7.295 1.00 0.00 C ATOM 272 O THR A 20 10.530 -2.346 8.369 1.00 0.00 O ATOM 273 CB THR A 20 8.773 0.013 7.905 1.00 0.00 C ATOM 274 OG1 THR A 20 7.514 0.598 7.551 1.00 0.00 O ATOM 275 CG2 THR A 20 9.842 1.096 7.949 1.00 0.00 C ATOM 276 OXT THR A 20 11.456 -1.560 6.533 1.00 0.00 O ATOM 0 H THR A 20 7.333 -1.969 7.465 1.00 0.00 H new ATOM 0 HA THR A 20 9.245 -0.641 5.901 1.00 0.00 H new ATOM 0 HB THR A 20 8.700 -0.445 8.892 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.283 1.295 8.200 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.556 1.860 8.672 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.794 0.655 8.244 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.942 1.549 6.963 1.00 0.00 H new