USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=3 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= -0.658 K(o=-0.66,f=-0.12) USER MOD Single : A 16 TYR OH : rot 175:sc= -1.26 USER MOD Single : A 17 THR OG1 : rot 12:sc= 1.06 USER MOD Single : A 18 THR OG1 : rot 180:sc= -2.24! USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 8.320 -5.615 -6.472 1.00 0.00 N ATOM 2 CA ARG A 4 7.565 -6.447 -5.499 1.00 0.00 C ATOM 3 C ARG A 4 7.055 -5.606 -4.332 1.00 0.00 C ATOM 4 O ARG A 4 7.525 -5.739 -3.203 1.00 0.00 O ATOM 5 CB ARG A 4 8.488 -7.557 -4.987 1.00 0.00 C ATOM 6 CG ARG A 4 9.286 -8.241 -6.085 1.00 0.00 C ATOM 7 CD ARG A 4 10.391 -9.110 -5.511 1.00 0.00 C ATOM 8 NE ARG A 4 11.292 -8.351 -4.646 1.00 0.00 N ATOM 9 CZ ARG A 4 12.247 -8.904 -3.903 1.00 0.00 C ATOM 10 NH1 ARG A 4 12.432 -10.218 -3.919 1.00 0.00 N ATOM 11 NH2 ARG A 4 13.021 -8.141 -3.144 1.00 0.00 N ATOM 0 HA ARG A 4 6.696 -6.879 -5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.179 -7.135 -4.257 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.889 -8.304 -4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.620 -8.853 -6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.719 -7.489 -6.744 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.950 -9.930 -4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.961 -9.556 -6.326 1.00 0.00 H new ATOM 0 HE ARG A 4 11.182 -7.338 -4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.841 -10.809 -4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.166 -10.637 -3.347 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.884 -7.130 -3.130 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.753 -8.565 -2.574 1.00 0.00 H new ATOM 27 N LYS A 5 6.090 -4.735 -4.616 1.00 0.00 N ATOM 28 CA LYS A 5 5.516 -3.870 -3.592 1.00 0.00 C ATOM 29 C LYS A 5 4.400 -3.010 -4.169 1.00 0.00 C ATOM 30 O LYS A 5 4.370 -2.735 -5.368 1.00 0.00 O ATOM 31 CB LYS A 5 6.607 -2.994 -2.962 1.00 0.00 C ATOM 32 CG LYS A 5 6.718 -1.591 -3.551 1.00 0.00 C ATOM 33 CD LYS A 5 8.160 -1.101 -3.592 1.00 0.00 C ATOM 34 CE LYS A 5 8.886 -1.340 -2.277 1.00 0.00 C ATOM 35 NZ LYS A 5 10.361 -1.190 -2.423 1.00 0.00 N ATOM 0 H LYS A 5 5.690 -4.610 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 5 5.085 -4.500 -2.814 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.414 -2.910 -1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.567 -3.497 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.305 -1.588 -4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.117 -0.901 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.692 -1.609 -4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.174 -0.036 -3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.522 -0.637 -1.528 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.657 -2.341 -1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.820 -1.361 -1.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.713 -1.878 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.582 -0.227 -2.747 1.00 0.00 H new ATOM 49 N ARG A 6 3.490 -2.582 -3.306 1.00 0.00 N ATOM 50 CA ARG A 6 2.378 -1.746 -3.730 1.00 0.00 C ATOM 51 C ARG A 6 1.872 -0.897 -2.571 1.00 0.00 C ATOM 52 O ARG A 6 1.818 -1.353 -1.429 1.00 0.00 O ATOM 53 CB ARG A 6 1.228 -2.588 -4.309 1.00 0.00 C ATOM 54 CG ARG A 6 1.387 -4.097 -4.137 1.00 0.00 C ATOM 55 CD ARG A 6 1.385 -4.818 -5.477 1.00 0.00 C ATOM 56 NE ARG A 6 2.522 -5.726 -5.614 1.00 0.00 N ATOM 57 CZ ARG A 6 2.604 -6.907 -5.006 1.00 0.00 C ATOM 58 NH1 ARG A 6 1.622 -7.326 -4.217 1.00 0.00 N ATOM 59 NH2 ARG A 6 3.671 -7.672 -5.188 1.00 0.00 N ATOM 0 H ARG A 6 3.500 -2.800 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 6 2.745 -1.088 -4.518 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.296 -2.279 -3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.134 -2.366 -5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.319 -4.307 -3.612 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.577 -4.480 -3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.457 -5.380 -5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.408 -4.085 -6.283 1.00 0.00 H new ATOM 0 HE ARG A 6 3.298 -5.438 -6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.798 -6.742 -4.074 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.691 -8.232 -3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.428 -7.355 -5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.735 -8.577 -4.722 1.00 0.00 H new ATOM 73 N ILE A 7 1.510 0.344 -2.874 1.00 0.00 N ATOM 74 CA ILE A 7 1.016 1.265 -1.859 1.00 0.00 C ATOM 75 C ILE A 7 -0.306 1.893 -2.284 1.00 0.00 C ATOM 76 O ILE A 7 -0.354 2.682 -3.229 1.00 0.00 O ATOM 77 CB ILE A 7 2.037 2.386 -1.582 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.462 1.824 -1.596 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.736 3.056 -0.250 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.254 2.222 -2.823 1.00 0.00 C ATOM 0 H ILE A 7 1.550 0.735 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 7 0.863 0.685 -0.949 1.00 0.00 H new ATOM 0 HB ILE A 7 1.957 3.135 -2.369 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.989 2.168 -0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.416 0.736 -1.539 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.465 3.846 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.735 3.486 -0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.793 2.318 0.550 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.253 1.790 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.749 1.855 -3.717 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.331 3.308 -2.870 1.00 0.00 H new ATOM 92 N HIS A 8 -1.379 1.539 -1.584 1.00 0.00 N ATOM 93 CA HIS A 8 -2.701 2.070 -1.893 1.00 0.00 C ATOM 94 C HIS A 8 -3.334 2.707 -0.660 1.00 0.00 C ATOM 95 O HIS A 8 -3.409 2.089 0.402 1.00 0.00 O ATOM 96 CB HIS A 8 -3.607 0.960 -2.430 1.00 0.00 C ATOM 97 CG HIS A 8 -2.936 0.069 -3.429 1.00 0.00 C ATOM 98 ND1 HIS A 8 -3.119 -1.297 -3.464 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.074 0.356 -4.434 1.00 0.00 C ATOM 100 CE1 HIS A 8 -2.400 -1.812 -4.446 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.758 -0.830 -5.050 1.00 0.00 N ATOM 0 H HIS A 8 -1.359 0.887 -0.800 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.586 2.838 -2.658 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.960 0.355 -1.595 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.486 1.411 -2.891 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.704 1.335 -4.701 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.347 -2.858 -4.709 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.129 -0.935 -5.846 1.00 0.00 H new ATOM 110 N ILE A 9 -3.789 3.946 -0.809 1.00 0.00 N ATOM 111 CA ILE A 9 -4.416 4.668 0.292 1.00 0.00 C ATOM 112 C ILE A 9 -5.769 5.232 -0.124 1.00 0.00 C ATOM 113 O ILE A 9 -5.845 6.170 -0.918 1.00 0.00 O ATOM 114 CB ILE A 9 -3.522 5.819 0.792 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.098 5.321 1.036 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.102 6.426 2.062 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.197 5.454 -0.173 1.00 0.00 C ATOM 0 H ILE A 9 -3.735 4.472 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.557 3.952 1.102 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.488 6.592 0.024 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.664 5.878 1.866 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.134 4.275 1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.460 7.238 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.100 6.814 1.857 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.162 5.661 2.836 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.202 5.082 0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.608 4.874 -0.999 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.131 6.502 -0.464 1.00 0.00 H new ATOM 129 N GLY A 10 -6.837 4.656 0.419 1.00 0.00 N ATOM 130 CA GLY A 10 -8.175 5.115 0.094 1.00 0.00 C ATOM 131 C GLY A 10 -8.917 5.646 1.306 1.00 0.00 C ATOM 132 O GLY A 10 -8.306 6.235 2.197 1.00 0.00 O ATOM 0 H GLY A 10 -6.800 3.879 1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.114 5.898 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.741 4.293 -0.343 1.00 0.00 H new ATOM 136 N PRO A 11 -10.244 5.447 1.373 1.00 0.00 N ATOM 137 CA PRO A 11 -11.053 5.914 2.502 1.00 0.00 C ATOM 138 C PRO A 11 -10.782 5.110 3.768 1.00 0.00 C ATOM 139 O PRO A 11 -11.656 4.400 4.266 1.00 0.00 O ATOM 140 CB PRO A 11 -12.490 5.702 2.022 1.00 0.00 C ATOM 141 CG PRO A 11 -12.401 4.605 1.019 1.00 0.00 C ATOM 142 CD PRO A 11 -11.057 4.749 0.359 1.00 0.00 C ATOM 0 HA PRO A 11 -10.833 6.948 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.146 5.429 2.848 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.897 6.611 1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.497 3.631 1.498 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.205 4.681 0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.631 3.779 0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.124 5.323 -0.565 1.00 0.00 H new ATOM 150 N GLY A 12 -9.559 5.217 4.275 1.00 0.00 N ATOM 151 CA GLY A 12 -9.186 4.485 5.470 1.00 0.00 C ATOM 152 C GLY A 12 -8.681 3.092 5.150 1.00 0.00 C ATOM 153 O GLY A 12 -8.724 2.199 5.996 1.00 0.00 O ATOM 0 H GLY A 12 -8.819 5.798 3.880 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.413 5.036 6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.047 4.414 6.135 1.00 0.00 H new ATOM 157 N ARG A 13 -8.201 2.909 3.923 1.00 0.00 N ATOM 158 CA ARG A 13 -7.686 1.617 3.484 1.00 0.00 C ATOM 159 C ARG A 13 -6.160 1.609 3.516 1.00 0.00 C ATOM 160 O ARG A 13 -5.506 1.764 2.485 1.00 0.00 O ATOM 161 CB ARG A 13 -8.184 1.282 2.069 1.00 0.00 C ATOM 162 CG ARG A 13 -9.339 2.153 1.591 1.00 0.00 C ATOM 163 CD ARG A 13 -10.532 2.064 2.527 1.00 0.00 C ATOM 164 NE ARG A 13 -11.516 1.086 2.069 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.746 0.983 2.565 1.00 0.00 C ATOM 166 NH1 ARG A 13 -13.150 1.796 3.533 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.575 0.063 2.093 1.00 0.00 N ATOM 0 H ARG A 13 -8.158 3.641 3.214 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.056 0.856 4.171 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.354 1.384 1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.496 0.238 2.043 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.009 3.189 1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.638 1.844 0.589 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.190 1.793 3.526 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.004 3.043 2.607 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.244 0.444 1.325 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.516 2.505 3.901 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.094 1.712 3.909 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.270 -0.566 1.350 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.518 -0.017 2.473 1.00 0.00 H new ATOM 181 N ALA A 14 -5.600 1.433 4.708 1.00 0.00 N ATOM 182 CA ALA A 14 -4.152 1.412 4.876 1.00 0.00 C ATOM 183 C ALA A 14 -3.530 0.209 4.174 1.00 0.00 C ATOM 184 O ALA A 14 -3.211 -0.796 4.809 1.00 0.00 O ATOM 185 CB ALA A 14 -3.793 1.404 6.355 1.00 0.00 C ATOM 0 H ALA A 14 -6.127 1.303 5.572 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.747 2.314 4.417 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.709 1.388 6.466 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.194 2.299 6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.219 0.519 6.828 1.00 0.00 H new ATOM 191 N PHE A 15 -3.353 0.323 2.861 1.00 0.00 N ATOM 192 CA PHE A 15 -2.761 -0.754 2.073 1.00 0.00 C ATOM 193 C PHE A 15 -1.334 -0.397 1.665 1.00 0.00 C ATOM 194 O PHE A 15 -0.965 -0.496 0.493 1.00 0.00 O ATOM 195 CB PHE A 15 -3.610 -1.036 0.832 1.00 0.00 C ATOM 196 CG PHE A 15 -4.910 -1.724 1.138 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.953 -2.798 2.012 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.091 -1.296 0.551 1.00 0.00 C ATOM 199 CE1 PHE A 15 -6.149 -3.432 2.296 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.288 -1.925 0.831 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.318 -2.994 1.704 1.00 0.00 C ATOM 0 H PHE A 15 -3.611 1.149 2.321 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.732 -1.653 2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.817 -0.095 0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.035 -1.653 0.141 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.042 -3.144 2.477 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.075 -0.461 -0.133 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.169 -4.268 2.979 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.201 -1.581 0.367 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.253 -3.487 1.924 1.00 0.00 H new ATOM 211 N TYR A 16 -0.537 0.020 2.642 1.00 0.00 N ATOM 212 CA TYR A 16 0.850 0.399 2.399 1.00 0.00 C ATOM 213 C TYR A 16 1.775 -0.805 2.555 1.00 0.00 C ATOM 214 O TYR A 16 1.844 -1.413 3.623 1.00 0.00 O ATOM 215 CB TYR A 16 1.260 1.513 3.368 1.00 0.00 C ATOM 216 CG TYR A 16 2.738 1.833 3.358 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.638 1.071 4.091 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.231 2.903 2.622 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.988 1.365 4.089 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.579 3.204 2.617 1.00 0.00 C ATOM 221 CZ TYR A 16 5.454 2.431 3.352 1.00 0.00 C ATOM 222 OH TYR A 16 6.797 2.731 3.352 1.00 0.00 O ATOM 0 H TYR A 16 -0.830 0.104 3.615 1.00 0.00 H new ATOM 0 HA TYR A 16 0.938 0.764 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.703 2.417 3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.969 1.225 4.378 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.277 0.235 4.672 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.549 3.509 2.044 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.675 0.761 4.663 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.946 4.040 2.041 1.00 0.00 H new ATOM 0 HH TYR A 16 6.969 3.460 2.720 1.00 0.00 H new ATOM 232 N THR A 17 2.484 -1.148 1.482 1.00 0.00 N ATOM 233 CA THR A 17 3.401 -2.281 1.507 1.00 0.00 C ATOM 234 C THR A 17 4.571 -2.067 0.548 1.00 0.00 C ATOM 235 O THR A 17 4.769 -2.840 -0.389 1.00 0.00 O ATOM 236 CB THR A 17 2.658 -3.570 1.153 1.00 0.00 C ATOM 237 OG1 THR A 17 2.028 -3.455 -0.110 1.00 0.00 O ATOM 238 CG2 THR A 17 1.596 -3.945 2.164 1.00 0.00 C ATOM 0 H THR A 17 2.440 -0.659 0.588 1.00 0.00 H new ATOM 0 HA THR A 17 3.803 -2.367 2.516 1.00 0.00 H new ATOM 0 HB THR A 17 3.420 -4.350 1.144 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.353 -2.650 -0.565 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.107 -4.868 1.853 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.058 -4.090 3.140 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.856 -3.147 2.228 1.00 0.00 H new ATOM 246 N THR A 18 5.345 -1.013 0.793 1.00 0.00 N ATOM 247 CA THR A 18 6.498 -0.695 -0.040 1.00 0.00 C ATOM 248 C THR A 18 7.790 -1.140 0.642 1.00 0.00 C ATOM 249 O THR A 18 8.749 -0.375 0.741 1.00 0.00 O ATOM 250 CB THR A 18 6.538 0.808 -0.332 1.00 0.00 C ATOM 251 OG1 THR A 18 7.469 1.107 -1.355 1.00 0.00 O ATOM 252 CG2 THR A 18 6.898 1.647 0.872 1.00 0.00 C ATOM 0 H THR A 18 5.193 -0.364 1.565 1.00 0.00 H new ATOM 0 HA THR A 18 6.406 -1.233 -0.983 1.00 0.00 H new ATOM 0 HB THR A 18 5.523 1.059 -0.641 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.473 2.073 -1.522 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.907 2.700 0.592 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.162 1.488 1.660 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.885 1.359 1.234 1.00 0.00 H new ATOM 260 N LYS A 19 7.805 -2.383 1.113 1.00 0.00 N ATOM 261 CA LYS A 19 8.976 -2.930 1.785 1.00 0.00 C ATOM 262 C LYS A 19 9.305 -4.322 1.254 1.00 0.00 C ATOM 263 O LYS A 19 10.465 -4.537 0.841 1.00 0.00 O ATOM 264 CB LYS A 19 8.740 -2.987 3.296 1.00 0.00 C ATOM 265 CG LYS A 19 9.909 -3.575 4.074 1.00 0.00 C ATOM 266 CD LYS A 19 10.548 -2.543 4.989 1.00 0.00 C ATOM 267 CE LYS A 19 11.228 -3.202 6.178 1.00 0.00 C ATOM 268 NZ LYS A 19 11.841 -2.200 7.092 1.00 0.00 N ATOM 269 OXT LYS A 19 8.403 -5.185 1.256 1.00 0.00 O ATOM 0 H LYS A 19 7.019 -3.029 1.041 1.00 0.00 H new ATOM 0 HA LYS A 19 9.823 -2.275 1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.541 -1.980 3.662 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.848 -3.581 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.563 -4.422 4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.656 -3.956 3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.278 -1.959 4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.787 -1.847 5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.500 -3.798 6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.997 -3.887 5.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.294 -2.689 7.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.554 -1.648 6.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.103 -1.561 7.452 1.00 0.00 H new TER 283 LYS A 19