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 Set 1.1: A 12 SER OG : rot 180:sc= 0.0337 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -145:sc= -0.0207 (180deg=-0.349) USER MOD Single : A 1 ILE N :NH3+ 140:sc= -4.47! (180deg=-6.46!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 16 MET CE :methyl 140:sc= -0.155 (180deg=-0.657) USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.053) USER MOD Single : A 20 THR OG1 : rot -16:sc= 0.716 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.449 -11.191 3.344 1.00 0.00 N ATOM 2 CA ILE A 1 3.080 -10.381 2.154 1.00 0.00 C ATOM 3 C ILE A 1 2.848 -8.921 2.534 1.00 0.00 C ATOM 4 O ILE A 1 2.265 -8.626 3.578 1.00 0.00 O ATOM 5 CB ILE A 1 1.813 -10.929 1.455 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.578 -10.817 2.364 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.031 -12.371 1.020 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.636 -11.685 3.605 1.00 0.00 C ATOM 0 H1 ILE A 1 2.977 -12.116 3.294 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.480 -11.329 3.364 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.149 -10.695 4.208 1.00 0.00 H new ATOM 0 HA ILE A 1 3.918 -10.447 1.460 1.00 0.00 H new ATOM 0 HB ILE A 1 1.627 -10.321 0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.458 -9.777 2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.308 -11.085 1.788 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.131 -12.743 0.530 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.869 -12.419 0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.249 -12.986 1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.273 -11.545 4.189 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.723 -12.732 3.313 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.500 -11.403 4.206 1.00 0.00 H new ATOM 22 N CYS A 2 3.309 -8.015 1.678 1.00 0.00 N ATOM 23 CA CYS A 2 3.154 -6.584 1.917 1.00 0.00 C ATOM 24 C CYS A 2 1.675 -6.219 2.024 1.00 0.00 C ATOM 25 O CYS A 2 0.830 -6.767 1.312 1.00 0.00 O ATOM 26 CB CYS A 2 3.838 -5.791 0.803 1.00 0.00 C ATOM 27 SG CYS A 2 5.573 -6.283 0.520 1.00 0.00 S ATOM 0 H CYS A 2 3.794 -8.247 0.811 1.00 0.00 H new ATOM 0 HA CYS A 2 3.631 -6.327 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.276 -5.920 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.805 -4.730 1.050 1.00 0.00 H new ATOM 32 N ILE A 3 1.362 -5.300 2.929 1.00 0.00 N ATOM 33 CA ILE A 3 -0.016 -4.887 3.133 1.00 0.00 C ATOM 34 C ILE A 3 -0.540 -4.086 1.955 1.00 0.00 C ATOM 35 O ILE A 3 -0.324 -2.878 1.859 1.00 0.00 O ATOM 36 CB ILE A 3 -0.181 -4.074 4.423 1.00 0.00 C ATOM 37 CG1 ILE A 3 1.015 -3.144 4.617 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.341 -5.004 5.617 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.804 -2.095 5.688 1.00 0.00 C ATOM 0 H ILE A 3 2.041 -4.831 3.529 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.602 -5.802 3.222 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.081 -3.464 4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.890 -3.741 4.873 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.234 -2.647 3.672 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.457 -4.413 6.526 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.223 -5.629 5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.542 -5.637 5.706 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.695 -1.473 5.768 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.051 -1.472 5.424 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.616 -2.584 6.644 1.00 0.00 H new ATOM 51 N PHE A 4 -1.231 -4.781 1.064 1.00 0.00 N ATOM 52 CA PHE A 4 -1.803 -4.160 -0.125 1.00 0.00 C ATOM 53 C PHE A 4 -2.602 -2.916 0.250 1.00 0.00 C ATOM 54 O PHE A 4 -3.703 -3.011 0.792 1.00 0.00 O ATOM 55 CB PHE A 4 -2.700 -5.164 -0.853 1.00 0.00 C ATOM 56 CG PHE A 4 -3.138 -4.715 -2.219 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.215 -4.228 -3.132 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.470 -4.787 -2.592 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.614 -3.820 -4.390 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.875 -4.379 -3.849 1.00 0.00 C ATOM 61 CZ PHE A 4 -3.945 -3.896 -4.750 1.00 0.00 C ATOM 0 H PHE A 4 -1.411 -5.782 1.141 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.991 -3.859 -0.787 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.167 -6.110 -0.946 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.584 -5.354 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.173 -4.167 -2.857 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.200 -5.166 -1.893 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.885 -3.442 -5.092 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.917 -4.438 -4.127 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.259 -3.579 -5.734 1.00 0.00 H new ATOM 71 N CYS A 5 -2.035 -1.750 -0.045 1.00 0.00 N ATOM 72 CA CYS A 5 -2.683 -0.481 0.256 1.00 0.00 C ATOM 73 C CYS A 5 -3.560 -0.036 -0.905 1.00 0.00 C ATOM 74 O CYS A 5 -3.158 0.797 -1.715 1.00 0.00 O ATOM 75 CB CYS A 5 -1.638 0.594 0.565 1.00 0.00 C ATOM 76 SG CYS A 5 -0.684 0.293 2.089 1.00 0.00 S ATOM 0 H CYS A 5 -1.124 -1.660 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.313 -0.622 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.947 0.665 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.139 1.559 0.648 1.00 0.00 H new ATOM 81 N CYS A 6 -4.754 -0.611 -0.987 1.00 0.00 N ATOM 82 CA CYS A 6 -5.684 -0.282 -2.058 1.00 0.00 C ATOM 83 C CYS A 6 -6.385 1.042 -1.783 1.00 0.00 C ATOM 84 O CYS A 6 -7.611 1.106 -1.675 1.00 0.00 O ATOM 85 CB CYS A 6 -6.705 -1.406 -2.245 1.00 0.00 C ATOM 86 SG CYS A 6 -7.422 -1.503 -3.920 1.00 0.00 S ATOM 0 H CYS A 6 -5.100 -1.306 -0.325 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.115 -0.176 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.226 -2.357 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.512 -1.271 -1.525 1.00 0.00 H new ATOM 91 N GLY A 7 -5.589 2.098 -1.676 1.00 0.00 N ATOM 92 CA GLY A 7 -6.124 3.422 -1.416 1.00 0.00 C ATOM 93 C GLY A 7 -6.842 3.514 -0.085 1.00 0.00 C ATOM 94 O GLY A 7 -7.900 4.135 0.014 1.00 0.00 O ATOM 0 H GLY A 7 -4.574 2.061 -1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.311 4.148 -1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.814 3.694 -2.215 1.00 0.00 H new ATOM 98 N CYS A 8 -6.267 2.895 0.944 1.00 0.00 N ATOM 99 CA CYS A 8 -6.865 2.917 2.275 1.00 0.00 C ATOM 100 C CYS A 8 -6.554 4.202 2.989 1.00 0.00 C ATOM 101 O CYS A 8 -7.422 4.850 3.575 1.00 0.00 O ATOM 102 CB CYS A 8 -6.309 1.782 3.157 1.00 0.00 C ATOM 103 SG CYS A 8 -4.607 2.066 3.818 1.00 0.00 S ATOM 0 H CYS A 8 -5.392 2.375 0.881 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.939 2.803 2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.987 1.630 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.307 0.859 2.577 1.00 0.00 H new ATOM 108 N CYS A 9 -5.272 4.482 3.029 1.00 0.00 N ATOM 109 CA CYS A 9 -4.757 5.590 3.770 1.00 0.00 C ATOM 110 C CYS A 9 -3.830 6.472 2.935 1.00 0.00 C ATOM 111 O CYS A 9 -4.051 7.678 2.810 1.00 0.00 O ATOM 112 CB CYS A 9 -4.034 4.951 4.945 1.00 0.00 C ATOM 113 SG CYS A 9 -4.798 3.350 5.451 1.00 0.00 S ATOM 0 H CYS A 9 -4.559 3.938 2.542 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.548 6.268 4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.990 4.785 4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.042 5.638 5.791 1.00 0.00 H new ATOM 118 N HIS A 10 -2.789 5.864 2.376 1.00 0.00 N ATOM 119 CA HIS A 10 -1.818 6.588 1.561 1.00 0.00 C ATOM 120 C HIS A 10 -2.402 6.957 0.196 1.00 0.00 C ATOM 121 O HIS A 10 -3.553 7.382 0.100 1.00 0.00 O ATOM 122 CB HIS A 10 -0.550 5.747 1.388 1.00 0.00 C ATOM 123 CG HIS A 10 0.131 5.418 2.681 1.00 0.00 C ATOM 124 ND1 HIS A 10 0.599 6.379 3.551 1.00 0.00 N ATOM 125 CD2 HIS A 10 0.424 4.224 3.249 1.00 0.00 C ATOM 126 CE1 HIS A 10 1.151 5.792 4.598 1.00 0.00 C ATOM 127 NE2 HIS A 10 1.056 4.485 4.440 1.00 0.00 N ATOM 0 H HIS A 10 -2.595 4.867 2.473 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.566 7.515 2.076 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.806 4.820 0.875 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.148 6.284 0.746 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.202 3.249 2.841 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.603 6.296 5.440 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.397 3.783 5.096 1.00 0.00 H new ATOM 136 N ARG A 11 -1.598 6.796 -0.856 1.00 0.00 N ATOM 137 CA ARG A 11 -2.029 7.112 -2.213 1.00 0.00 C ATOM 138 C ARG A 11 -3.291 6.340 -2.580 1.00 0.00 C ATOM 139 O ARG A 11 -3.458 5.184 -2.189 1.00 0.00 O ATOM 140 CB ARG A 11 -0.916 6.784 -3.212 1.00 0.00 C ATOM 141 CG ARG A 11 0.355 7.592 -3.002 1.00 0.00 C ATOM 142 CD ARG A 11 0.124 9.075 -3.245 1.00 0.00 C ATOM 143 NE ARG A 11 1.352 9.852 -3.091 1.00 0.00 N ATOM 144 CZ ARG A 11 1.424 11.167 -3.277 1.00 0.00 C ATOM 145 NH1 ARG A 11 0.343 11.852 -3.629 1.00 0.00 N ATOM 146 NH2 ARG A 11 2.578 11.796 -3.115 1.00 0.00 N ATOM 0 H ARG A 11 -0.642 6.447 -0.791 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.250 8.178 -2.255 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.677 5.723 -3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.284 6.960 -4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.718 7.442 -1.985 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.132 7.230 -3.675 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.274 9.220 -4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.628 9.444 -2.548 1.00 0.00 H new ATOM 0 HE ARG A 11 2.203 9.357 -2.825 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.547 11.370 -3.758 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.402 12.860 -3.771 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.411 11.272 -2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.634 12.804 -3.258 1.00 0.00 H new ATOM 160 N SER A 12 -4.171 6.983 -3.340 1.00 0.00 N ATOM 161 CA SER A 12 -5.414 6.354 -3.768 1.00 0.00 C ATOM 162 C SER A 12 -5.116 5.093 -4.568 1.00 0.00 C ATOM 163 O SER A 12 -5.848 4.106 -4.491 1.00 0.00 O ATOM 164 CB SER A 12 -6.241 7.325 -4.614 1.00 0.00 C ATOM 165 OG SER A 12 -5.537 7.714 -5.780 1.00 0.00 O ATOM 0 H SER A 12 -4.046 7.939 -3.672 1.00 0.00 H new ATOM 0 HA SER A 12 -5.988 6.085 -2.882 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.184 6.855 -4.895 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.488 8.207 -4.023 1.00 0.00 H new ATOM 0 HG SER A 12 -6.088 8.333 -6.304 1.00 0.00 H new ATOM 171 N LYS A 13 -4.031 5.138 -5.334 1.00 0.00 N ATOM 172 CA LYS A 13 -3.623 4.002 -6.153 1.00 0.00 C ATOM 173 C LYS A 13 -3.323 2.788 -5.279 1.00 0.00 C ATOM 174 O LYS A 13 -2.554 2.874 -4.322 1.00 0.00 O ATOM 175 CB LYS A 13 -2.393 4.365 -6.986 1.00 0.00 C ATOM 176 CG LYS A 13 -2.581 5.610 -7.842 1.00 0.00 C ATOM 177 CD LYS A 13 -3.738 5.453 -8.816 1.00 0.00 C ATOM 178 CE LYS A 13 -3.936 6.710 -9.648 1.00 0.00 C ATOM 179 NZ LYS A 13 -4.238 7.896 -8.798 1.00 0.00 N ATOM 0 H LYS A 13 -3.418 5.950 -5.405 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.444 3.751 -6.824 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.545 4.518 -6.318 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.142 3.524 -7.633 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.762 6.471 -7.198 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.664 5.813 -8.396 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.549 4.605 -9.474 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.652 5.232 -8.265 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.038 6.903 -10.234 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.751 6.553 -10.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.905 8.519 -9.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.661 7.582 -7.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.359 8.416 -8.603 1.00 0.00 H new ATOM 193 N CYS A 14 -3.940 1.660 -5.614 1.00 0.00 N ATOM 194 CA CYS A 14 -3.749 0.425 -4.861 1.00 0.00 C ATOM 195 C CYS A 14 -2.358 -0.160 -5.097 1.00 0.00 C ATOM 196 O CYS A 14 -1.886 -0.223 -6.232 1.00 0.00 O ATOM 197 CB CYS A 14 -4.831 -0.588 -5.246 1.00 0.00 C ATOM 198 SG CYS A 14 -6.528 0.011 -4.940 1.00 0.00 S ATOM 0 H CYS A 14 -4.579 1.575 -6.405 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.833 0.653 -3.799 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.726 -0.836 -6.302 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.672 -1.509 -4.685 1.00 0.00 H new ATOM 203 N GLY A 15 -1.703 -0.583 -4.015 1.00 0.00 N ATOM 204 CA GLY A 15 -0.372 -1.152 -4.126 1.00 0.00 C ATOM 205 C GLY A 15 0.142 -1.683 -2.801 1.00 0.00 C ATOM 206 O GLY A 15 0.033 -1.014 -1.774 1.00 0.00 O ATOM 0 H GLY A 15 -2.072 -0.541 -3.065 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.385 -1.960 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.315 -0.393 -4.501 1.00 0.00 H new ATOM 210 N MET A 16 0.698 -2.892 -2.828 1.00 0.00 N ATOM 211 CA MET A 16 1.228 -3.526 -1.623 1.00 0.00 C ATOM 212 C MET A 16 2.188 -2.599 -0.883 1.00 0.00 C ATOM 213 O MET A 16 3.030 -1.943 -1.498 1.00 0.00 O ATOM 214 CB MET A 16 1.936 -4.833 -1.984 1.00 0.00 C ATOM 215 CG MET A 16 3.098 -4.653 -2.948 1.00 0.00 C ATOM 216 SD MET A 16 3.954 -6.200 -3.307 1.00 0.00 S ATOM 217 CE MET A 16 2.630 -7.164 -4.036 1.00 0.00 C ATOM 0 H MET A 16 0.793 -3.454 -3.674 1.00 0.00 H new ATOM 0 HA MET A 16 0.389 -3.741 -0.961 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.303 -5.302 -1.071 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.212 -5.518 -2.425 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.729 -4.223 -3.879 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.807 -3.940 -2.527 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.018 -7.736 -4.879 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.224 -7.847 -3.290 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.842 -6.496 -4.383 1.00 0.00 H new ATOM 227 N CYS A 17 2.066 -2.558 0.443 1.00 0.00 N ATOM 228 CA CYS A 17 2.933 -1.723 1.261 1.00 0.00 C ATOM 229 C CYS A 17 3.947 -2.579 2.004 1.00 0.00 C ATOM 230 O CYS A 17 3.621 -3.238 2.992 1.00 0.00 O ATOM 231 CB CYS A 17 2.113 -0.892 2.252 1.00 0.00 C ATOM 232 SG CYS A 17 1.247 0.528 1.507 1.00 0.00 S ATOM 0 H CYS A 17 1.376 -3.093 0.969 1.00 0.00 H new ATOM 0 HA CYS A 17 3.467 -1.040 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.378 -1.540 2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.775 -0.527 3.037 1.00 0.00 H new ATOM 237 N CYS A 18 5.176 -2.564 1.510 1.00 0.00 N ATOM 238 CA CYS A 18 6.254 -3.338 2.105 1.00 0.00 C ATOM 239 C CYS A 18 6.980 -2.522 3.165 1.00 0.00 C ATOM 240 O CYS A 18 8.196 -2.341 3.105 1.00 0.00 O ATOM 241 CB CYS A 18 7.226 -3.782 1.015 1.00 0.00 C ATOM 242 SG CYS A 18 6.427 -4.667 -0.365 1.00 0.00 S ATOM 0 H CYS A 18 5.452 -2.020 0.693 1.00 0.00 H new ATOM 0 HA CYS A 18 5.832 -4.219 2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.742 -2.906 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.985 -4.427 1.458 1.00 0.00 H new ATOM 247 N LYS A 19 6.219 -2.023 4.127 1.00 0.00 N ATOM 248 CA LYS A 19 6.781 -1.210 5.198 1.00 0.00 C ATOM 249 C LYS A 19 6.773 -1.961 6.526 1.00 0.00 C ATOM 250 O LYS A 19 5.748 -2.502 6.941 1.00 0.00 O ATOM 251 CB LYS A 19 5.997 0.097 5.320 1.00 0.00 C ATOM 252 CG LYS A 19 5.780 0.790 3.983 1.00 0.00 C ATOM 253 CD LYS A 19 7.100 1.111 3.299 1.00 0.00 C ATOM 254 CE LYS A 19 6.891 1.514 1.849 1.00 0.00 C ATOM 255 NZ LYS A 19 5.983 2.688 1.722 1.00 0.00 N ATOM 0 H LYS A 19 5.211 -2.166 4.189 1.00 0.00 H new ATOM 0 HA LYS A 19 7.819 -0.986 4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.029 -0.108 5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.529 0.772 5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.179 0.152 3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.216 1.710 4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.601 1.918 3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.756 0.242 3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.854 1.750 1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.475 0.672 1.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.947 2.993 0.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.028 2.424 2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.339 3.468 2.311 1.00 0.00 H new ATOM 269 N THR A 20 7.926 -1.986 7.188 1.00 0.00 N ATOM 270 CA THR A 20 8.062 -2.666 8.469 1.00 0.00 C ATOM 271 C THR A 20 7.257 -1.961 9.556 1.00 0.00 C ATOM 272 O THR A 20 7.116 -2.538 10.655 1.00 0.00 O ATOM 273 CB THR A 20 9.538 -2.747 8.904 1.00 0.00 C ATOM 274 OG1 THR A 20 9.642 -3.399 10.176 1.00 0.00 O ATOM 275 CG2 THR A 20 10.157 -1.359 8.988 1.00 0.00 C ATOM 276 OXT THR A 20 6.776 -0.837 9.301 1.00 0.00 O ATOM 0 H THR A 20 8.782 -1.541 6.856 1.00 0.00 H new ATOM 0 HA THR A 20 7.674 -3.676 8.336 1.00 0.00 H new ATOM 0 HB THR A 20 10.080 -3.324 8.155 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.763 -3.415 10.608 1.00 0.00 H new ATOM 0 HG21 THR A 20 11.199 -1.443 9.297 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.106 -0.878 8.011 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.610 -0.760 9.716 1.00 0.00 H new