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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.993! USER MOD Single : A 17 THR OG1 : rot -11:sc= -0.931! USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= -0.0258 (180deg=-0.318) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 7.640 -2.007 -8.004 1.00 0.00 N ATOM 2 CA ARG A 4 6.161 -2.162 -8.041 1.00 0.00 C ATOM 3 C ARG A 4 5.640 -2.773 -6.742 1.00 0.00 C ATOM 4 O ARG A 4 4.946 -3.790 -6.754 1.00 0.00 O ATOM 5 CB ARG A 4 5.793 -3.047 -9.236 1.00 0.00 C ATOM 6 CG ARG A 4 5.415 -2.261 -10.481 1.00 0.00 C ATOM 7 CD ARG A 4 6.644 -1.753 -11.217 1.00 0.00 C ATOM 8 NE ARG A 4 6.443 -0.412 -11.760 1.00 0.00 N ATOM 9 CZ ARG A 4 5.812 -0.162 -12.908 1.00 0.00 C ATOM 10 NH1 ARG A 4 5.322 -1.158 -13.634 1.00 0.00 N ATOM 11 NH2 ARG A 4 5.672 1.088 -13.327 1.00 0.00 N ATOM 0 HA ARG A 4 5.698 -1.181 -8.148 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.636 -3.698 -9.469 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.960 -3.692 -8.957 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.827 -2.893 -11.147 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.783 -1.418 -10.202 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.496 -1.745 -10.537 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.890 -2.439 -12.028 1.00 0.00 H new ATOM 0 HE ARG A 4 6.807 0.380 -11.230 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.427 -2.121 -13.315 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.840 -0.961 -14.511 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.047 1.857 -12.772 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.190 1.281 -14.205 1.00 0.00 H new ATOM 27 N LYS A 5 5.985 -2.143 -5.622 1.00 0.00 N ATOM 28 CA LYS A 5 5.568 -2.608 -4.311 1.00 0.00 C ATOM 29 C LYS A 5 4.061 -2.799 -4.232 1.00 0.00 C ATOM 30 O LYS A 5 3.352 -2.655 -5.228 1.00 0.00 O ATOM 31 CB LYS A 5 6.023 -1.601 -3.258 1.00 0.00 C ATOM 32 CG LYS A 5 6.746 -2.223 -2.085 1.00 0.00 C ATOM 33 CD LYS A 5 7.860 -3.159 -2.524 1.00 0.00 C ATOM 34 CE LYS A 5 7.878 -4.434 -1.696 1.00 0.00 C ATOM 35 NZ LYS A 5 8.081 -5.644 -2.542 1.00 0.00 N ATOM 0 H LYS A 5 6.559 -1.300 -5.602 1.00 0.00 H new ATOM 0 HA LYS A 5 6.029 -3.579 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.679 -0.869 -3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.153 -1.058 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.163 -1.434 -1.459 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.033 -2.774 -1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.731 -3.410 -3.577 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.820 -2.651 -2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.673 -4.373 -0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.939 -4.526 -1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.087 -6.492 -1.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.309 -5.717 -3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.989 -5.569 -3.043 1.00 0.00 H new ATOM 49 N ARG A 6 3.577 -3.125 -3.037 1.00 0.00 N ATOM 50 CA ARG A 6 2.154 -3.334 -2.835 1.00 0.00 C ATOM 51 C ARG A 6 1.543 -2.176 -2.052 1.00 0.00 C ATOM 52 O ARG A 6 1.004 -2.361 -0.960 1.00 0.00 O ATOM 53 CB ARG A 6 1.903 -4.664 -2.116 1.00 0.00 C ATOM 54 CG ARG A 6 0.906 -5.559 -2.833 1.00 0.00 C ATOM 55 CD ARG A 6 1.241 -7.031 -2.644 1.00 0.00 C ATOM 56 NE ARG A 6 0.763 -7.540 -1.361 1.00 0.00 N ATOM 57 CZ ARG A 6 -0.521 -7.737 -1.073 1.00 0.00 C ATOM 58 NH1 ARG A 6 -1.459 -7.475 -1.977 1.00 0.00 N ATOM 59 NH2 ARG A 6 -0.870 -8.198 0.119 1.00 0.00 N ATOM 0 H ARG A 6 4.148 -3.249 -2.201 1.00 0.00 H new ATOM 0 HA ARG A 6 1.673 -3.375 -3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.848 -5.196 -2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.539 -4.461 -1.109 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.098 -5.362 -2.456 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.900 -5.320 -3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.796 -7.611 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.320 -7.169 -2.709 1.00 0.00 H new ATOM 0 HE ARG A 6 1.454 -7.757 -0.643 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.196 -7.121 -2.897 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.442 -7.628 -1.751 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.154 -8.402 0.816 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.854 -8.349 0.339 1.00 0.00 H new ATOM 73 N ILE A 7 1.636 -0.978 -2.618 1.00 0.00 N ATOM 74 CA ILE A 7 1.098 0.216 -1.977 1.00 0.00 C ATOM 75 C ILE A 7 -0.352 0.453 -2.385 1.00 0.00 C ATOM 76 O ILE A 7 -0.650 0.653 -3.563 1.00 0.00 O ATOM 77 CB ILE A 7 1.928 1.468 -2.326 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.420 1.125 -2.391 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.675 2.571 -1.308 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.966 1.076 -3.801 1.00 0.00 C ATOM 0 H ILE A 7 2.080 -0.808 -3.521 1.00 0.00 H new ATOM 0 HA ILE A 7 1.148 0.045 -0.902 1.00 0.00 H new ATOM 0 HB ILE A 7 1.618 1.826 -3.308 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.980 1.864 -1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.584 0.160 -1.912 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.268 3.448 -1.567 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.617 2.834 -1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.959 2.222 -0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.027 0.828 -3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.431 0.317 -4.372 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.834 2.048 -4.276 1.00 0.00 H new ATOM 92 N HIS A 8 -1.251 0.428 -1.407 1.00 0.00 N ATOM 93 CA HIS A 8 -2.671 0.640 -1.667 1.00 0.00 C ATOM 94 C HIS A 8 -3.253 1.666 -0.702 1.00 0.00 C ATOM 95 O HIS A 8 -3.102 1.546 0.514 1.00 0.00 O ATOM 96 CB HIS A 8 -3.434 -0.680 -1.551 1.00 0.00 C ATOM 97 CG HIS A 8 -3.337 -1.536 -2.774 1.00 0.00 C ATOM 98 ND1 HIS A 8 -4.025 -1.267 -3.940 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.626 -2.664 -3.013 1.00 0.00 C ATOM 100 CE1 HIS A 8 -3.740 -2.191 -4.841 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.894 -3.050 -4.303 1.00 0.00 N ATOM 0 H HIS A 8 -1.022 0.263 -0.427 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.777 1.024 -2.682 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.051 -1.237 -0.696 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.484 -0.467 -1.349 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.970 -3.167 -2.318 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.132 -2.236 -5.846 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.503 -3.868 -4.770 1.00 0.00 H new ATOM 110 N ILE A 9 -3.921 2.675 -1.251 1.00 0.00 N ATOM 111 CA ILE A 9 -4.528 3.723 -0.438 1.00 0.00 C ATOM 112 C ILE A 9 -5.962 3.999 -0.880 1.00 0.00 C ATOM 113 O ILE A 9 -6.253 4.064 -2.074 1.00 0.00 O ATOM 114 CB ILE A 9 -3.720 5.031 -0.513 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.234 4.756 -0.272 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.249 6.039 0.497 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.932 4.245 1.120 1.00 0.00 C ATOM 0 H ILE A 9 -4.056 2.789 -2.256 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.529 3.364 0.591 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.833 5.453 -1.512 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.885 4.026 -1.002 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.671 5.673 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.668 6.959 0.432 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.295 6.255 0.281 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.164 5.626 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.860 4.072 1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.250 4.984 1.856 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.468 3.311 1.289 1.00 0.00 H new ATOM 129 N GLY A 10 -6.855 4.162 0.092 1.00 0.00 N ATOM 130 CA GLY A 10 -8.247 4.429 -0.217 1.00 0.00 C ATOM 131 C GLY A 10 -8.883 5.398 0.764 1.00 0.00 C ATOM 132 O GLY A 10 -8.196 6.243 1.335 1.00 0.00 O ATOM 0 H GLY A 10 -6.639 4.114 1.088 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.321 4.837 -1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.804 3.492 -0.210 1.00 0.00 H new ATOM 136 N PRO A 11 -10.205 5.298 0.981 1.00 0.00 N ATOM 137 CA PRO A 11 -10.920 6.177 1.906 1.00 0.00 C ATOM 138 C PRO A 11 -10.719 5.767 3.359 1.00 0.00 C ATOM 139 O PRO A 11 -11.629 5.243 4.002 1.00 0.00 O ATOM 140 CB PRO A 11 -12.379 6.006 1.490 1.00 0.00 C ATOM 141 CG PRO A 11 -12.461 4.629 0.924 1.00 0.00 C ATOM 142 CD PRO A 11 -11.104 4.316 0.344 1.00 0.00 C ATOM 0 HA PRO A 11 -10.569 7.208 1.854 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.048 6.123 2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.669 6.754 0.752 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.727 3.908 1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.232 4.572 0.156 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.801 3.293 0.569 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.101 4.418 -0.741 1.00 0.00 H new ATOM 150 N GLY A 12 -9.514 5.999 3.867 1.00 0.00 N ATOM 151 CA GLY A 12 -9.204 5.634 5.236 1.00 0.00 C ATOM 152 C GLY A 12 -8.698 4.208 5.340 1.00 0.00 C ATOM 153 O GLY A 12 -8.718 3.611 6.416 1.00 0.00 O ATOM 0 H GLY A 12 -8.746 6.433 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.452 6.316 5.632 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.095 5.749 5.853 1.00 0.00 H new ATOM 157 N ARG A 13 -8.245 3.663 4.213 1.00 0.00 N ATOM 158 CA ARG A 13 -7.733 2.298 4.170 1.00 0.00 C ATOM 159 C ARG A 13 -6.267 2.287 3.743 1.00 0.00 C ATOM 160 O ARG A 13 -5.951 2.047 2.578 1.00 0.00 O ATOM 161 CB ARG A 13 -8.565 1.433 3.210 1.00 0.00 C ATOM 162 CG ARG A 13 -9.598 2.207 2.405 1.00 0.00 C ATOM 163 CD ARG A 13 -10.798 2.586 3.256 1.00 0.00 C ATOM 164 NE ARG A 13 -11.762 1.493 3.360 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.712 1.429 4.292 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.826 2.389 5.200 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.548 0.399 4.315 1.00 0.00 N ATOM 0 H ARG A 13 -8.223 4.148 3.316 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.811 1.878 5.173 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.891 0.925 2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.075 0.660 3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.141 3.108 1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.927 1.604 1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.461 2.868 4.253 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.286 3.460 2.826 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.704 0.735 2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.184 3.182 5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.555 2.334 5.911 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.463 -0.343 3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.276 0.349 5.028 1.00 0.00 H new ATOM 181 N ALA A 14 -5.377 2.552 4.694 1.00 0.00 N ATOM 182 CA ALA A 14 -3.947 2.574 4.418 1.00 0.00 C ATOM 183 C ALA A 14 -3.385 1.161 4.307 1.00 0.00 C ATOM 184 O ALA A 14 -3.326 0.427 5.293 1.00 0.00 O ATOM 185 CB ALA A 14 -3.214 3.353 5.499 1.00 0.00 C ATOM 0 H ALA A 14 -5.622 2.755 5.663 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.795 3.071 3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.146 3.362 5.281 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.587 4.377 5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.383 2.880 6.466 1.00 0.00 H new ATOM 191 N PHE A 15 -2.971 0.788 3.101 1.00 0.00 N ATOM 192 CA PHE A 15 -2.411 -0.537 2.860 1.00 0.00 C ATOM 193 C PHE A 15 -1.081 -0.433 2.118 1.00 0.00 C ATOM 194 O PHE A 15 -0.898 -1.036 1.060 1.00 0.00 O ATOM 195 CB PHE A 15 -3.396 -1.392 2.060 1.00 0.00 C ATOM 196 CG PHE A 15 -4.610 -1.799 2.846 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.492 -2.625 3.951 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.871 -1.353 2.479 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.608 -3.000 4.676 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.990 -1.724 3.200 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.858 -2.549 4.301 1.00 0.00 C ATOM 0 H PHE A 15 -3.013 1.385 2.275 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.232 -1.014 3.824 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.713 -0.837 1.177 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.884 -2.287 1.707 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.517 -2.980 4.250 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.980 -0.708 1.620 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.502 -3.645 5.535 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.966 -1.370 2.904 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.731 -2.840 4.867 1.00 0.00 H new ATOM 211 N TYR A 16 -0.159 0.339 2.681 1.00 0.00 N ATOM 212 CA TYR A 16 1.155 0.530 2.077 1.00 0.00 C ATOM 213 C TYR A 16 2.143 -0.521 2.575 1.00 0.00 C ATOM 214 O TYR A 16 2.702 -0.395 3.665 1.00 0.00 O ATOM 215 CB TYR A 16 1.678 1.937 2.389 1.00 0.00 C ATOM 216 CG TYR A 16 3.088 2.202 1.899 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.643 1.457 0.863 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.863 3.201 2.474 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.928 1.703 0.417 1.00 0.00 C ATOM 220 CE2 TYR A 16 5.148 3.453 2.032 1.00 0.00 C ATOM 221 CZ TYR A 16 5.675 2.700 1.005 1.00 0.00 C ATOM 222 OH TYR A 16 6.954 2.948 0.562 1.00 0.00 O ATOM 0 H TYR A 16 -0.297 0.844 3.556 1.00 0.00 H new ATOM 0 HA TYR A 16 1.055 0.418 0.997 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.007 2.669 1.940 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.645 2.093 3.467 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.061 0.674 0.400 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.454 3.791 3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.344 1.116 -0.389 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.736 4.235 2.489 1.00 0.00 H new ATOM 0 HH TYR A 16 7.343 3.683 1.081 1.00 0.00 H new ATOM 232 N THR A 17 2.357 -1.555 1.767 1.00 0.00 N ATOM 233 CA THR A 17 3.281 -2.626 2.125 1.00 0.00 C ATOM 234 C THR A 17 4.536 -2.569 1.261 1.00 0.00 C ATOM 235 O THR A 17 4.482 -2.794 0.048 1.00 0.00 O ATOM 236 CB THR A 17 2.608 -3.995 1.985 1.00 0.00 C ATOM 237 OG1 THR A 17 2.741 -4.491 0.667 1.00 0.00 O ATOM 238 CG2 THR A 17 1.131 -3.981 2.322 1.00 0.00 C ATOM 0 H THR A 17 1.904 -1.674 0.861 1.00 0.00 H new ATOM 0 HA THR A 17 3.569 -2.485 3.167 1.00 0.00 H new ATOM 0 HB THR A 17 3.121 -4.636 2.702 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.083 -3.782 0.083 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.721 -4.984 2.201 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.996 -3.656 3.354 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.612 -3.293 1.654 1.00 0.00 H new ATOM 246 N THR A 18 5.665 -2.264 1.894 1.00 0.00 N ATOM 247 CA THR A 18 6.940 -2.172 1.197 1.00 0.00 C ATOM 248 C THR A 18 8.061 -2.779 2.033 1.00 0.00 C ATOM 249 O THR A 18 8.539 -2.166 2.987 1.00 0.00 O ATOM 250 CB THR A 18 7.261 -0.711 0.875 1.00 0.00 C ATOM 251 OG1 THR A 18 8.611 -0.571 0.468 1.00 0.00 O ATOM 252 CG2 THR A 18 7.034 0.221 2.045 1.00 0.00 C ATOM 0 H THR A 18 5.720 -2.076 2.895 1.00 0.00 H new ATOM 0 HA THR A 18 6.861 -2.734 0.267 1.00 0.00 H new ATOM 0 HB THR A 18 6.578 -0.434 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.796 0.370 0.265 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.280 1.241 1.751 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.989 0.174 2.351 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.669 -0.079 2.878 1.00 0.00 H new ATOM 260 N LYS A 19 8.476 -3.989 1.670 1.00 0.00 N ATOM 261 CA LYS A 19 9.542 -4.679 2.389 1.00 0.00 C ATOM 262 C LYS A 19 9.112 -5.001 3.817 1.00 0.00 C ATOM 263 O LYS A 19 9.944 -5.535 4.579 1.00 0.00 O ATOM 264 CB LYS A 19 10.814 -3.826 2.404 1.00 0.00 C ATOM 265 CG LYS A 19 11.887 -4.319 1.447 1.00 0.00 C ATOM 266 CD LYS A 19 12.629 -5.518 2.012 1.00 0.00 C ATOM 267 CE LYS A 19 13.573 -5.112 3.133 1.00 0.00 C ATOM 268 NZ LYS A 19 14.693 -4.265 2.637 1.00 0.00 N ATOM 269 OXT LYS A 19 7.945 -4.718 4.160 1.00 0.00 O ATOM 0 H LYS A 19 8.091 -4.511 0.883 1.00 0.00 H new ATOM 0 HA LYS A 19 9.750 -5.615 1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.556 -2.798 2.149 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.220 -3.811 3.416 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.431 -4.588 0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.594 -3.514 1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.911 -6.248 2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.194 -6.005 1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.017 -4.568 3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.977 -6.006 3.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.462 -4.261 3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.046 -4.649 1.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.354 -3.293 2.490 1.00 0.00 H new TER 283 LYS A 19