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= -3.67! K(o=-3.7!,f=-1.6) USER MOD Single : A 16 TYR OH : rot 180:sc= -1.67 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 7.999 -2.868 -7.129 1.00 0.00 N ATOM 2 CA ARG A 4 8.033 -4.238 -6.554 1.00 0.00 C ATOM 3 C ARG A 4 7.046 -4.377 -5.400 1.00 0.00 C ATOM 4 O ARG A 4 6.461 -5.441 -5.195 1.00 0.00 O ATOM 5 CB ARG A 4 9.455 -4.528 -6.069 1.00 0.00 C ATOM 6 CG ARG A 4 9.789 -6.009 -6.016 1.00 0.00 C ATOM 7 CD ARG A 4 11.195 -6.245 -5.489 1.00 0.00 C ATOM 8 NE ARG A 4 11.268 -7.423 -4.630 1.00 0.00 N ATOM 9 CZ ARG A 4 10.870 -7.440 -3.359 1.00 0.00 C ATOM 10 NH1 ARG A 4 10.370 -6.347 -2.798 1.00 0.00 N ATOM 11 NH2 ARG A 4 10.971 -8.556 -2.648 1.00 0.00 N ATOM 0 HA ARG A 4 7.743 -4.955 -7.322 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.164 -4.028 -6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.586 -4.099 -5.076 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.069 -6.523 -5.378 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.696 -6.440 -7.013 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.881 -6.365 -6.328 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.525 -5.369 -4.931 1.00 0.00 H new ATOM 0 HE ARG A 4 11.646 -8.284 -5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.288 -5.487 -3.340 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.067 -6.367 -1.824 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.353 -9.400 -3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.666 -8.570 -1.675 1.00 0.00 H new ATOM 27 N LYS A 5 6.864 -3.295 -4.649 1.00 0.00 N ATOM 28 CA LYS A 5 5.945 -3.298 -3.516 1.00 0.00 C ATOM 29 C LYS A 5 4.511 -3.075 -3.976 1.00 0.00 C ATOM 30 O LYS A 5 4.202 -3.188 -5.162 1.00 0.00 O ATOM 31 CB LYS A 5 6.349 -2.226 -2.499 1.00 0.00 C ATOM 32 CG LYS A 5 5.728 -0.856 -2.759 1.00 0.00 C ATOM 33 CD LYS A 5 6.548 0.266 -2.142 1.00 0.00 C ATOM 34 CE LYS A 5 7.998 0.203 -2.584 1.00 0.00 C ATOM 35 NZ LYS A 5 8.584 1.558 -2.776 1.00 0.00 N ATOM 0 H LYS A 5 7.340 -2.406 -4.804 1.00 0.00 H new ATOM 0 HA LYS A 5 6.001 -4.276 -3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.062 -2.560 -1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.435 -2.128 -2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.643 -0.694 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.717 -0.833 -2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.122 1.228 -2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.495 0.202 -1.055 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.580 -0.341 -1.840 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.068 -0.357 -3.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.575 1.468 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.045 2.069 -3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.541 2.085 -1.880 1.00 0.00 H new ATOM 49 N ARG A 6 3.641 -2.744 -3.028 1.00 0.00 N ATOM 50 CA ARG A 6 2.245 -2.492 -3.338 1.00 0.00 C ATOM 51 C ARG A 6 1.715 -1.319 -2.524 1.00 0.00 C ATOM 52 O ARG A 6 1.360 -1.469 -1.354 1.00 0.00 O ATOM 53 CB ARG A 6 1.404 -3.742 -3.074 1.00 0.00 C ATOM 54 CG ARG A 6 2.024 -5.018 -3.622 1.00 0.00 C ATOM 55 CD ARG A 6 1.068 -6.195 -3.515 1.00 0.00 C ATOM 56 NE ARG A 6 1.751 -7.419 -3.103 1.00 0.00 N ATOM 57 CZ ARG A 6 1.244 -8.640 -3.261 1.00 0.00 C ATOM 58 NH1 ARG A 6 0.052 -8.804 -3.821 1.00 0.00 N ATOM 59 NH2 ARG A 6 1.932 -9.700 -2.859 1.00 0.00 N ATOM 0 H ARG A 6 3.881 -2.645 -2.041 1.00 0.00 H new ATOM 0 HA ARG A 6 2.172 -2.239 -4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.258 -3.851 -1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.418 -3.607 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.303 -4.869 -4.665 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.940 -5.242 -3.076 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.282 -5.959 -2.798 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.583 -6.357 -4.478 1.00 0.00 H new ATOM 0 HE ARG A 6 2.670 -7.333 -2.669 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.481 -7.992 -4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.331 -9.742 -3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.849 -9.580 -2.429 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.544 -10.636 -2.980 1.00 0.00 H new ATOM 73 N ILE A 7 1.668 -0.149 -3.151 1.00 0.00 N ATOM 74 CA ILE A 7 1.185 1.055 -2.486 1.00 0.00 C ATOM 75 C ILE A 7 -0.237 1.384 -2.932 1.00 0.00 C ATOM 76 O ILE A 7 -0.462 1.763 -4.081 1.00 0.00 O ATOM 77 CB ILE A 7 2.096 2.263 -2.783 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.574 1.865 -2.686 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.784 3.411 -1.833 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.379 2.233 -3.913 1.00 0.00 C ATOM 0 H ILE A 7 1.958 -0.009 -4.119 1.00 0.00 H new ATOM 0 HA ILE A 7 1.196 0.858 -1.414 1.00 0.00 H new ATOM 0 HB ILE A 7 1.902 2.598 -3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.015 2.347 -1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.643 0.789 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.436 4.256 -2.056 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.744 3.713 -1.956 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.948 3.088 -0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.415 1.922 -3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.962 1.730 -4.786 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.341 3.312 -4.063 1.00 0.00 H new ATOM 92 N HIS A 8 -1.190 1.239 -2.018 1.00 0.00 N ATOM 93 CA HIS A 8 -2.591 1.518 -2.319 1.00 0.00 C ATOM 94 C HIS A 8 -3.310 2.096 -1.105 1.00 0.00 C ATOM 95 O HIS A 8 -3.266 1.524 -0.016 1.00 0.00 O ATOM 96 CB HIS A 8 -3.303 0.242 -2.776 1.00 0.00 C ATOM 97 CG HIS A 8 -2.522 -0.567 -3.765 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.203 -1.894 -3.566 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.002 -0.234 -4.969 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.520 -2.341 -4.605 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.385 -1.353 -5.470 1.00 0.00 N ATOM 0 H HIS A 8 -1.019 0.930 -1.061 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.617 2.254 -3.122 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.516 -0.376 -1.904 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.262 0.511 -3.218 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.061 0.733 -5.447 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.137 -3.344 -4.726 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.901 -1.412 -6.366 1.00 0.00 H new ATOM 110 N ILE A 9 -3.979 3.228 -1.301 1.00 0.00 N ATOM 111 CA ILE A 9 -4.715 3.877 -0.222 1.00 0.00 C ATOM 112 C ILE A 9 -6.210 3.905 -0.527 1.00 0.00 C ATOM 113 O ILE A 9 -6.633 4.415 -1.564 1.00 0.00 O ATOM 114 CB ILE A 9 -4.222 5.317 0.013 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.693 5.352 0.066 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.813 5.875 1.299 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.110 4.586 1.233 1.00 0.00 C ATOM 0 H ILE A 9 -4.026 3.714 -2.196 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.537 3.294 0.681 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.554 5.940 -0.818 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.296 4.941 -0.862 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.363 6.389 0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.456 6.893 1.452 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.901 5.879 1.228 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.507 5.253 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.022 4.655 1.206 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.478 5.011 2.167 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.409 3.540 1.168 1.00 0.00 H new ATOM 129 N GLY A 10 -7.005 3.347 0.381 1.00 0.00 N ATOM 130 CA GLY A 10 -8.443 3.312 0.185 1.00 0.00 C ATOM 131 C GLY A 10 -9.169 4.406 0.947 1.00 0.00 C ATOM 132 O GLY A 10 -8.563 5.404 1.336 1.00 0.00 O ATOM 0 H GLY A 10 -6.680 2.919 1.248 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.662 3.410 -0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.824 2.341 0.501 1.00 0.00 H new ATOM 136 N PRO A 11 -10.484 4.240 1.175 1.00 0.00 N ATOM 137 CA PRO A 11 -11.300 5.221 1.899 1.00 0.00 C ATOM 138 C PRO A 11 -10.901 5.323 3.366 1.00 0.00 C ATOM 139 O PRO A 11 -11.663 4.946 4.258 1.00 0.00 O ATOM 140 CB PRO A 11 -12.732 4.677 1.769 1.00 0.00 C ATOM 141 CG PRO A 11 -12.670 3.643 0.695 1.00 0.00 C ATOM 142 CD PRO A 11 -11.280 3.083 0.747 1.00 0.00 C ATOM 0 HA PRO A 11 -11.181 6.226 1.494 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.075 4.246 2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.431 5.471 1.509 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.413 2.862 0.860 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.879 4.080 -0.281 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.203 2.255 1.452 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.958 2.706 -0.224 1.00 0.00 H new ATOM 150 N GLY A 12 -9.696 5.821 3.610 1.00 0.00 N ATOM 151 CA GLY A 12 -9.210 5.944 4.971 1.00 0.00 C ATOM 152 C GLY A 12 -8.625 4.642 5.482 1.00 0.00 C ATOM 153 O GLY A 12 -8.407 4.478 6.682 1.00 0.00 O ATOM 0 H GLY A 12 -9.047 6.142 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.451 6.725 5.016 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.027 6.255 5.622 1.00 0.00 H new ATOM 157 N ARG A 13 -8.369 3.713 4.562 1.00 0.00 N ATOM 158 CA ARG A 13 -7.804 2.416 4.914 1.00 0.00 C ATOM 159 C ARG A 13 -6.383 2.293 4.373 1.00 0.00 C ATOM 160 O ARG A 13 -6.139 1.600 3.386 1.00 0.00 O ATOM 161 CB ARG A 13 -8.675 1.269 4.374 1.00 0.00 C ATOM 162 CG ARG A 13 -9.767 1.709 3.406 1.00 0.00 C ATOM 163 CD ARG A 13 -10.954 2.305 4.143 1.00 0.00 C ATOM 164 NE ARG A 13 -11.653 1.310 4.950 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.382 0.320 4.441 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.514 0.190 3.127 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.983 -0.544 5.248 1.00 0.00 N ATOM 0 H ARG A 13 -8.545 3.837 3.565 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.778 2.343 6.001 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.032 0.546 3.873 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.138 0.754 5.215 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.363 2.444 2.709 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.096 0.855 2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.612 3.117 4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.647 2.739 3.422 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.578 1.378 5.965 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.055 0.851 2.500 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.074 -0.571 2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.886 -0.450 6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.542 -1.303 4.858 1.00 0.00 H new ATOM 181 N ALA A 14 -5.449 2.979 5.024 1.00 0.00 N ATOM 182 CA ALA A 14 -4.053 2.956 4.607 1.00 0.00 C ATOM 183 C ALA A 14 -3.429 1.583 4.824 1.00 0.00 C ATOM 184 O ALA A 14 -3.347 1.098 5.952 1.00 0.00 O ATOM 185 CB ALA A 14 -3.265 4.020 5.357 1.00 0.00 C ATOM 0 H ALA A 14 -5.635 3.558 5.843 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.017 3.172 3.539 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.223 3.994 5.038 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.686 5.003 5.143 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.321 3.827 6.428 1.00 0.00 H new ATOM 191 N PHE A 15 -2.981 0.966 3.735 1.00 0.00 N ATOM 192 CA PHE A 15 -2.354 -0.349 3.804 1.00 0.00 C ATOM 193 C PHE A 15 -1.239 -0.466 2.769 1.00 0.00 C ATOM 194 O PHE A 15 -1.160 -1.447 2.029 1.00 0.00 O ATOM 195 CB PHE A 15 -3.394 -1.454 3.597 1.00 0.00 C ATOM 196 CG PHE A 15 -3.933 -1.534 2.196 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.569 -0.446 1.620 1.00 0.00 C ATOM 198 CD2 PHE A 15 -3.804 -2.699 1.457 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.066 -0.519 0.333 1.00 0.00 C ATOM 200 CE2 PHE A 15 -4.301 -2.778 0.170 1.00 0.00 C ATOM 201 CZ PHE A 15 -4.932 -1.687 -0.393 1.00 0.00 C ATOM 0 H PHE A 15 -3.041 1.356 2.794 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.918 -0.468 4.796 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.947 -2.413 3.858 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.223 -1.291 4.285 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.677 0.469 2.183 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.309 -3.555 1.892 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.559 0.336 -0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.196 -3.692 -0.395 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.320 -1.746 -1.399 1.00 0.00 H new ATOM 211 N TYR A 16 -0.381 0.548 2.726 1.00 0.00 N ATOM 212 CA TYR A 16 0.735 0.575 1.788 1.00 0.00 C ATOM 213 C TYR A 16 1.973 -0.077 2.405 1.00 0.00 C ATOM 214 O TYR A 16 2.369 0.256 3.521 1.00 0.00 O ATOM 215 CB TYR A 16 1.022 2.027 1.369 1.00 0.00 C ATOM 216 CG TYR A 16 2.484 2.413 1.383 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.388 1.816 0.515 1.00 0.00 C ATOM 218 CD2 TYR A 16 2.959 3.374 2.266 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.723 2.168 0.524 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.294 3.732 2.281 1.00 0.00 C ATOM 221 CZ TYR A 16 5.171 3.125 1.408 1.00 0.00 C ATOM 222 OH TYR A 16 6.502 3.479 1.421 1.00 0.00 O ATOM 0 H TYR A 16 -0.438 1.366 3.333 1.00 0.00 H new ATOM 0 HA TYR A 16 0.470 0.002 0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.628 2.185 0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.477 2.697 2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.041 1.064 -0.178 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.274 3.849 2.952 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.413 1.695 -0.159 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.648 4.483 2.972 1.00 0.00 H new ATOM 0 HH TYR A 16 6.651 4.168 2.102 1.00 0.00 H new ATOM 232 N THR A 17 2.573 -1.010 1.671 1.00 0.00 N ATOM 233 CA THR A 17 3.760 -1.710 2.151 1.00 0.00 C ATOM 234 C THR A 17 4.881 -1.672 1.117 1.00 0.00 C ATOM 235 O THR A 17 4.630 -1.694 -0.089 1.00 0.00 O ATOM 236 CB THR A 17 3.416 -3.162 2.491 1.00 0.00 C ATOM 237 OG1 THR A 17 2.353 -3.629 1.677 1.00 0.00 O ATOM 238 CG2 THR A 17 3.009 -3.358 3.935 1.00 0.00 C ATOM 0 H THR A 17 2.258 -1.298 0.745 1.00 0.00 H new ATOM 0 HA THR A 17 4.108 -1.201 3.050 1.00 0.00 H new ATOM 0 HB THR A 17 4.331 -3.726 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.149 -4.559 1.908 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.779 -4.409 4.109 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.827 -3.053 4.588 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.128 -2.753 4.150 1.00 0.00 H new ATOM 246 N THR A 18 6.119 -1.615 1.603 1.00 0.00 N ATOM 247 CA THR A 18 7.288 -1.575 0.735 1.00 0.00 C ATOM 248 C THR A 18 8.098 -2.862 0.853 1.00 0.00 C ATOM 249 O THR A 18 9.322 -2.852 0.725 1.00 0.00 O ATOM 250 CB THR A 18 8.166 -0.374 1.085 1.00 0.00 C ATOM 251 OG1 THR A 18 8.865 -0.598 2.296 1.00 0.00 O ATOM 252 CG2 THR A 18 7.383 0.912 1.238 1.00 0.00 C ATOM 0 H THR A 18 6.336 -1.595 2.599 1.00 0.00 H new ATOM 0 HA THR A 18 6.942 -1.478 -0.294 1.00 0.00 H new ATOM 0 HB THR A 18 8.855 -0.265 0.247 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.422 0.182 2.501 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.065 1.726 1.486 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.871 1.140 0.303 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.648 0.798 2.035 1.00 0.00 H new ATOM 260 N LYS A 19 7.404 -3.970 1.096 1.00 0.00 N ATOM 261 CA LYS A 19 8.058 -5.266 1.231 1.00 0.00 C ATOM 262 C LYS A 19 7.337 -6.328 0.407 1.00 0.00 C ATOM 263 O LYS A 19 8.027 -7.166 -0.210 1.00 0.00 O ATOM 264 CB LYS A 19 8.103 -5.687 2.701 1.00 0.00 C ATOM 265 CG LYS A 19 6.789 -5.478 3.436 1.00 0.00 C ATOM 266 CD LYS A 19 6.897 -5.883 4.896 1.00 0.00 C ATOM 267 CE LYS A 19 6.061 -4.980 5.789 1.00 0.00 C ATOM 268 NZ LYS A 19 4.713 -5.553 6.052 1.00 0.00 N ATOM 269 OXT LYS A 19 6.088 -6.314 0.389 1.00 0.00 O ATOM 0 H LYS A 19 6.390 -3.996 1.203 1.00 0.00 H new ATOM 0 HA LYS A 19 9.077 -5.172 0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.379 -6.740 2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.886 -5.123 3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.496 -4.430 3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.004 -6.060 2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.570 -6.916 5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.940 -5.842 5.210 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.580 -4.824 6.735 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.954 -4.002 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.175 -4.907 6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.207 -5.679 5.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.813 -6.474 6.524 1.00 0.00 H new TER 283 LYS A 19