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+ 166:sc= -0.184 (180deg=-0.376) USER MOD Single : A 8 HIS : no HD1:sc= -0.783 X(o=-0.78,f=-1.1) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.595 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 8.510 -5.569 -5.657 1.00 0.00 N ATOM 2 CA ARG A 4 7.333 -6.271 -5.078 1.00 0.00 C ATOM 3 C ARG A 4 6.623 -5.400 -4.044 1.00 0.00 C ATOM 4 O ARG A 4 6.311 -5.857 -2.944 1.00 0.00 O ATOM 5 CB ARG A 4 7.813 -7.573 -4.433 1.00 0.00 C ATOM 6 CG ARG A 4 8.644 -8.445 -5.361 1.00 0.00 C ATOM 7 CD ARG A 4 10.129 -8.154 -5.217 1.00 0.00 C ATOM 8 NE ARG A 4 10.689 -8.740 -4.002 1.00 0.00 N ATOM 9 CZ ARG A 4 11.025 -10.022 -3.885 1.00 0.00 C ATOM 10 NH1 ARG A 4 10.847 -10.858 -4.901 1.00 0.00 N ATOM 11 NH2 ARG A 4 11.537 -10.472 -2.747 1.00 0.00 N ATOM 0 HA ARG A 4 6.617 -6.485 -5.872 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.403 -7.334 -3.548 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.947 -8.141 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.455 -9.496 -5.141 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.337 -8.275 -6.393 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.660 -8.544 -6.085 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.287 -7.076 -5.205 1.00 0.00 H new ATOM 0 HE ARG A 4 10.831 -8.131 -3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.451 -10.518 -5.777 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.107 -11.840 -4.805 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.673 -9.835 -1.962 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.795 -11.455 -2.657 1.00 0.00 H new ATOM 27 N LYS A 5 6.372 -4.145 -4.403 1.00 0.00 N ATOM 28 CA LYS A 5 5.701 -3.212 -3.510 1.00 0.00 C ATOM 29 C LYS A 5 4.332 -2.831 -4.065 1.00 0.00 C ATOM 30 O LYS A 5 4.024 -3.101 -5.226 1.00 0.00 O ATOM 31 CB LYS A 5 6.579 -1.965 -3.321 1.00 0.00 C ATOM 32 CG LYS A 5 5.815 -0.660 -3.138 1.00 0.00 C ATOM 33 CD LYS A 5 6.743 0.541 -3.196 1.00 0.00 C ATOM 34 CE LYS A 5 7.895 0.409 -2.213 1.00 0.00 C ATOM 35 NZ LYS A 5 8.327 1.730 -1.680 1.00 0.00 N ATOM 0 H LYS A 5 6.625 -3.752 -5.309 1.00 0.00 H new ATOM 0 HA LYS A 5 5.548 -3.688 -2.542 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.219 -2.118 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.234 -1.866 -4.186 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.054 -0.571 -3.913 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.294 -0.673 -2.180 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.137 0.648 -4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.179 1.448 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.594 -0.235 -1.386 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.738 -0.077 -2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.939 1.587 -0.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.853 2.245 -2.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.491 2.282 -1.401 1.00 0.00 H new ATOM 49 N ARG A 6 3.520 -2.195 -3.231 1.00 0.00 N ATOM 50 CA ARG A 6 2.193 -1.765 -3.642 1.00 0.00 C ATOM 51 C ARG A 6 1.590 -0.815 -2.612 1.00 0.00 C ATOM 52 O ARG A 6 1.328 -1.202 -1.474 1.00 0.00 O ATOM 53 CB ARG A 6 1.277 -2.975 -3.843 1.00 0.00 C ATOM 54 CG ARG A 6 1.246 -3.481 -5.276 1.00 0.00 C ATOM 55 CD ARG A 6 -0.084 -4.139 -5.605 1.00 0.00 C ATOM 56 NE ARG A 6 -0.143 -4.597 -6.991 1.00 0.00 N ATOM 57 CZ ARG A 6 -1.266 -4.963 -7.604 1.00 0.00 C ATOM 58 NH1 ARG A 6 -2.426 -4.923 -6.959 1.00 0.00 N ATOM 59 NH2 ARG A 6 -1.231 -5.370 -8.866 1.00 0.00 N ATOM 0 H ARG A 6 3.758 -1.966 -2.266 1.00 0.00 H new ATOM 0 HA ARG A 6 2.286 -1.234 -4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.606 -3.782 -3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.265 -2.709 -3.538 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.422 -2.651 -5.960 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.055 -4.196 -5.428 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.244 -4.985 -4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.893 -3.431 -5.423 1.00 0.00 H new ATOM 0 HE ARG A 6 0.728 -4.639 -7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.459 -4.611 -5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.284 -5.205 -7.434 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.343 -5.403 -9.367 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.092 -5.650 -9.335 1.00 0.00 H new ATOM 73 N ILE A 7 1.378 0.434 -3.018 1.00 0.00 N ATOM 74 CA ILE A 7 0.814 1.442 -2.129 1.00 0.00 C ATOM 75 C ILE A 7 -0.482 2.013 -2.694 1.00 0.00 C ATOM 76 O ILE A 7 -0.512 2.517 -3.817 1.00 0.00 O ATOM 77 CB ILE A 7 1.804 2.599 -1.885 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.209 2.060 -1.602 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.324 3.471 -0.735 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.309 2.903 -2.213 1.00 0.00 C ATOM 0 H ILE A 7 1.589 0.771 -3.957 1.00 0.00 H new ATOM 0 HA ILE A 7 0.608 0.943 -1.182 1.00 0.00 H new ATOM 0 HB ILE A 7 1.850 3.209 -2.787 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.359 2.005 -0.524 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.284 1.043 -1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.033 4.283 -0.574 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.345 3.886 -0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.250 2.870 0.171 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.278 2.465 -1.974 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.183 2.937 -3.295 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.259 3.914 -1.810 1.00 0.00 H new ATOM 92 N HIS A 8 -1.552 1.934 -1.909 1.00 0.00 N ATOM 93 CA HIS A 8 -2.851 2.446 -2.332 1.00 0.00 C ATOM 94 C HIS A 8 -3.667 2.917 -1.132 1.00 0.00 C ATOM 95 O HIS A 8 -4.038 2.120 -0.270 1.00 0.00 O ATOM 96 CB HIS A 8 -3.620 1.369 -3.099 1.00 0.00 C ATOM 97 CG HIS A 8 -2.879 0.837 -4.286 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.723 1.548 -5.458 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.248 -0.345 -4.480 1.00 0.00 C ATOM 100 CE1 HIS A 8 -2.029 0.826 -6.319 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.728 -0.326 -5.750 1.00 0.00 N ATOM 0 H HIS A 8 -1.545 1.520 -0.977 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.683 3.299 -2.989 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.847 0.545 -2.423 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.573 1.781 -3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.169 -1.153 -3.768 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.754 1.127 -7.319 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.195 -1.080 -6.184 1.00 0.00 H new ATOM 110 N ILE A 9 -3.945 4.216 -1.082 1.00 0.00 N ATOM 111 CA ILE A 9 -4.718 4.790 0.013 1.00 0.00 C ATOM 112 C ILE A 9 -6.182 4.967 -0.380 1.00 0.00 C ATOM 113 O ILE A 9 -6.489 5.525 -1.433 1.00 0.00 O ATOM 114 CB ILE A 9 -4.145 6.151 0.456 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.652 6.024 0.765 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.898 6.677 1.670 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.764 6.254 -0.439 1.00 0.00 C ATOM 0 H ILE A 9 -3.647 4.890 -1.787 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.652 4.091 0.846 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.271 6.862 -0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.388 6.740 1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.456 5.030 1.167 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.480 7.638 1.969 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.951 6.801 1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.802 5.968 2.493 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.719 6.148 -0.146 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.000 5.521 -1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.932 7.258 -0.828 1.00 0.00 H new ATOM 129 N GLY A 10 -7.079 4.486 0.475 1.00 0.00 N ATOM 130 CA GLY A 10 -8.501 4.599 0.204 1.00 0.00 C ATOM 131 C GLY A 10 -9.243 5.324 1.310 1.00 0.00 C ATOM 132 O GLY A 10 -8.642 6.098 2.056 1.00 0.00 O ATOM 0 H GLY A 10 -6.846 4.019 1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.648 5.129 -0.737 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.925 3.603 0.078 1.00 0.00 H new ATOM 136 N PRO A 11 -10.558 5.091 1.445 1.00 0.00 N ATOM 137 CA PRO A 11 -11.367 5.734 2.481 1.00 0.00 C ATOM 138 C PRO A 11 -11.099 5.141 3.859 1.00 0.00 C ATOM 139 O PRO A 11 -11.982 4.544 4.474 1.00 0.00 O ATOM 140 CB PRO A 11 -12.802 5.455 2.035 1.00 0.00 C ATOM 141 CG PRO A 11 -12.723 4.202 1.232 1.00 0.00 C ATOM 142 CD PRO A 11 -11.354 4.178 0.604 1.00 0.00 C ATOM 0 HA PRO A 11 -11.146 6.797 2.581 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.464 5.333 2.892 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.198 6.279 1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.875 3.327 1.864 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.500 4.182 0.468 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.935 3.172 0.600 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.385 4.515 -0.432 1.00 0.00 H new ATOM 150 N GLY A 12 -9.867 5.296 4.328 1.00 0.00 N ATOM 151 CA GLY A 12 -9.490 4.758 5.620 1.00 0.00 C ATOM 152 C GLY A 12 -8.919 3.359 5.503 1.00 0.00 C ATOM 153 O GLY A 12 -8.895 2.604 6.476 1.00 0.00 O ATOM 0 H GLY A 12 -9.121 5.786 3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.754 5.413 6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.361 4.741 6.275 1.00 0.00 H new ATOM 157 N ARG A 13 -8.462 3.011 4.301 1.00 0.00 N ATOM 158 CA ARG A 13 -7.891 1.693 4.046 1.00 0.00 C ATOM 159 C ARG A 13 -6.421 1.807 3.654 1.00 0.00 C ATOM 160 O ARG A 13 -6.087 1.869 2.470 1.00 0.00 O ATOM 161 CB ARG A 13 -8.672 0.964 2.942 1.00 0.00 C ATOM 162 CG ARG A 13 -9.792 1.787 2.318 1.00 0.00 C ATOM 163 CD ARG A 13 -10.955 1.966 3.278 1.00 0.00 C ATOM 164 NE ARG A 13 -11.920 0.873 3.182 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.796 0.570 4.137 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.836 1.277 5.260 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.634 -0.445 3.971 1.00 0.00 N ATOM 0 H ARG A 13 -8.477 3.626 3.488 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.964 1.114 4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.976 0.665 2.158 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.097 0.050 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.407 2.764 2.026 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.142 1.297 1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.576 2.026 4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.456 2.911 3.068 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.922 0.309 2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.193 2.057 5.395 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.510 1.040 5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.607 -0.993 3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.305 -0.677 4.703 1.00 0.00 H new ATOM 181 N ALA A 14 -5.547 1.834 4.654 1.00 0.00 N ATOM 182 CA ALA A 14 -4.113 1.941 4.414 1.00 0.00 C ATOM 183 C ALA A 14 -3.548 0.641 3.848 1.00 0.00 C ATOM 184 O ALA A 14 -3.687 -0.422 4.453 1.00 0.00 O ATOM 185 CB ALA A 14 -3.391 2.317 5.698 1.00 0.00 C ATOM 0 H ALA A 14 -5.807 1.783 5.639 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.953 2.726 3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.321 2.394 5.505 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.764 3.276 6.058 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.569 1.552 6.453 1.00 0.00 H new ATOM 191 N PHE A 15 -2.909 0.736 2.687 1.00 0.00 N ATOM 192 CA PHE A 15 -2.321 -0.431 2.039 1.00 0.00 C ATOM 193 C PHE A 15 -0.880 -0.148 1.620 1.00 0.00 C ATOM 194 O PHE A 15 -0.491 -0.396 0.479 1.00 0.00 O ATOM 195 CB PHE A 15 -3.151 -0.839 0.819 1.00 0.00 C ATOM 196 CG PHE A 15 -4.217 -1.851 1.128 1.00 0.00 C ATOM 197 CD1 PHE A 15 -3.887 -3.074 1.690 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.548 -1.579 0.857 1.00 0.00 C ATOM 199 CE1 PHE A 15 -4.865 -4.007 1.975 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.531 -2.508 1.140 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.189 -3.724 1.699 1.00 0.00 C ATOM 0 H PHE A 15 -2.785 1.609 2.175 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.319 -1.252 2.755 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.618 0.050 0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.486 -1.245 0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.854 -3.300 1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.821 -0.630 0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.595 -4.957 2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.565 -2.284 0.924 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.955 -4.452 1.920 1.00 0.00 H new ATOM 211 N TYR A 16 -0.091 0.373 2.554 1.00 0.00 N ATOM 212 CA TYR A 16 1.306 0.694 2.287 1.00 0.00 C ATOM 213 C TYR A 16 2.205 -0.499 2.598 1.00 0.00 C ATOM 214 O TYR A 16 2.656 -0.669 3.731 1.00 0.00 O ATOM 215 CB TYR A 16 1.738 1.904 3.117 1.00 0.00 C ATOM 216 CG TYR A 16 3.142 2.379 2.822 1.00 0.00 C ATOM 217 CD1 TYR A 16 4.237 1.808 3.458 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.373 3.399 1.908 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.523 2.241 3.192 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.656 3.837 1.636 1.00 0.00 C ATOM 221 CZ TYR A 16 5.726 3.255 2.281 1.00 0.00 C ATOM 222 OH TYR A 16 7.005 3.688 2.014 1.00 0.00 O ATOM 0 H TYR A 16 -0.396 0.582 3.504 1.00 0.00 H new ATOM 0 HA TYR A 16 1.405 0.934 1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.042 2.723 2.936 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.665 1.651 4.175 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.081 1.013 4.172 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.537 3.858 1.401 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.364 1.787 3.695 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.819 4.631 0.922 1.00 0.00 H new ATOM 0 HH TYR A 16 6.975 4.407 1.349 1.00 0.00 H new ATOM 232 N THR A 17 2.457 -1.324 1.586 1.00 0.00 N ATOM 233 CA THR A 17 3.301 -2.502 1.753 1.00 0.00 C ATOM 234 C THR A 17 4.520 -2.438 0.838 1.00 0.00 C ATOM 235 O THR A 17 4.466 -2.862 -0.315 1.00 0.00 O ATOM 236 CB THR A 17 2.501 -3.772 1.462 1.00 0.00 C ATOM 237 OG1 THR A 17 3.362 -4.890 1.338 1.00 0.00 O ATOM 238 CG2 THR A 17 1.677 -3.684 0.196 1.00 0.00 C ATOM 0 H THR A 17 2.089 -1.199 0.643 1.00 0.00 H new ATOM 0 HA THR A 17 3.647 -2.524 2.786 1.00 0.00 H new ATOM 0 HB THR A 17 1.824 -3.887 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.831 -5.693 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.135 -4.618 0.049 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.967 -2.861 0.281 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.335 -3.509 -0.655 1.00 0.00 H new ATOM 246 N THR A 18 5.619 -1.907 1.363 1.00 0.00 N ATOM 247 CA THR A 18 6.854 -1.790 0.596 1.00 0.00 C ATOM 248 C THR A 18 7.717 -3.036 0.765 1.00 0.00 C ATOM 249 O THR A 18 7.292 -4.019 1.373 1.00 0.00 O ATOM 250 CB THR A 18 7.635 -0.551 1.036 1.00 0.00 C ATOM 251 OG1 THR A 18 8.089 -0.690 2.370 1.00 0.00 O ATOM 252 CG2 THR A 18 6.825 0.725 0.957 1.00 0.00 C ATOM 0 H THR A 18 5.680 -1.551 2.317 1.00 0.00 H new ATOM 0 HA THR A 18 6.592 -1.691 -0.457 1.00 0.00 H new ATOM 0 HB THR A 18 8.472 -0.476 0.341 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.587 0.112 2.631 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.438 1.566 1.283 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.502 0.888 -0.071 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.951 0.642 1.603 1.00 0.00 H new ATOM 260 N LYS A 19 8.929 -2.990 0.223 1.00 0.00 N ATOM 261 CA LYS A 19 9.851 -4.116 0.315 1.00 0.00 C ATOM 262 C LYS A 19 10.149 -4.461 1.772 1.00 0.00 C ATOM 263 O LYS A 19 11.123 -3.907 2.323 1.00 0.00 O ATOM 264 CB LYS A 19 11.153 -3.798 -0.422 1.00 0.00 C ATOM 265 CG LYS A 19 11.699 -2.412 -0.122 1.00 0.00 C ATOM 266 CD LYS A 19 13.149 -2.275 -0.559 1.00 0.00 C ATOM 267 CE LYS A 19 13.317 -1.195 -1.616 1.00 0.00 C ATOM 268 NZ LYS A 19 13.755 0.099 -1.023 1.00 0.00 N ATOM 269 OXT LYS A 19 9.403 -5.280 2.348 1.00 0.00 O ATOM 0 H LYS A 19 9.296 -2.185 -0.285 1.00 0.00 H new ATOM 0 HA LYS A 19 9.377 -4.979 -0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.904 -4.541 -0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.985 -3.889 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.093 -1.663 -0.632 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.620 -2.213 0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.769 -2.038 0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.502 -3.228 -0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.048 -1.521 -2.356 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.373 -1.052 -2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.858 0.809 -1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.045 0.424 -0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.668 -0.031 -0.542 1.00 0.00 H new TER 283 LYS A 19