USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 hydrogens (20 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 NoAdj-H: A 4 NLE HN2 : A 4 NLE N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 ARG N :NH3+ -175:sc= 0 (180deg=-0.0199) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0697) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 21 GLN : amide:sc= -0.0997 K(o=-0.1,f=-0.72) USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -0.043 (180deg=-0.404) USER MOD Single : A 26 THR OG1 : rot -89:sc= 1.28 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.624 USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0774) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.987 1.083 -5.185 1.00 1.49 N ATOM 2 CA ARG A 1 -13.112 -0.111 -5.136 1.00 1.23 C ATOM 3 C ARG A 1 -12.307 -0.130 -3.844 1.00 0.92 C ATOM 4 O ARG A 1 -11.722 0.885 -3.463 1.00 0.87 O ATOM 5 CB ARG A 1 -12.136 -0.115 -6.317 1.00 1.39 C ATOM 6 CG ARG A 1 -12.787 -0.284 -7.678 1.00 1.72 C ATOM 7 CD ARG A 1 -11.740 -0.261 -8.779 1.00 2.08 C ATOM 8 NE ARG A 1 -12.324 -0.375 -10.114 1.00 2.72 N ATOM 9 CZ ARG A 1 -11.758 0.122 -11.213 1.00 3.37 C ATOM 10 NH1 ARG A 1 -10.608 0.778 -11.130 1.00 3.46 N1+ ATOM 11 NH2 ARG A 1 -12.343 -0.029 -12.393 1.00 4.31 N ATOM 0 H1 ARG A 1 -14.590 1.037 -6.031 1.00 1.49 H new ATOM 0 H2 ARG A 1 -14.585 1.110 -4.335 1.00 1.49 H new ATOM 0 H3 ARG A 1 -13.401 1.941 -5.224 1.00 1.49 H new ATOM 0 HA ARG A 1 -13.752 -0.992 -5.186 1.00 1.23 H new ATOM 0 HB2 ARG A 1 -11.576 0.820 -6.311 1.00 1.39 H new ATOM 0 HB3 ARG A 1 -11.415 -0.919 -6.172 1.00 1.39 H new ATOM 0 HG2 ARG A 1 -13.336 -1.225 -7.710 1.00 1.72 H new ATOM 0 HG3 ARG A 1 -13.512 0.513 -7.842 1.00 1.72 H new ATOM 0 HD2 ARG A 1 -11.170 0.666 -8.714 1.00 2.08 H new ATOM 0 HD3 ARG A 1 -11.037 -1.079 -8.623 1.00 2.08 H new ATOM 0 HE ARG A 1 -13.215 -0.862 -10.210 1.00 2.72 H new ATOM 0 HH11 ARG A 1 -10.156 0.902 -10.224 1.00 3.46 H new ATOM 0 HH12 ARG A 1 -10.176 1.158 -11.972 1.00 3.46 H new ATOM 0 HH21 ARG A 1 -13.230 -0.527 -12.462 1.00 4.31 H new ATOM 0 HH22 ARG A 1 -11.906 0.353 -13.232 1.00 4.31 H new ATOM 27 N PRO A 2 -12.266 -1.275 -3.143 1.00 0.80 N ATOM 28 CA PRO A 2 -11.403 -1.438 -1.977 1.00 0.58 C ATOM 29 C PRO A 2 -9.940 -1.537 -2.396 1.00 0.50 C ATOM 30 O PRO A 2 -9.617 -2.176 -3.400 1.00 0.76 O ATOM 31 CB PRO A 2 -11.880 -2.750 -1.354 1.00 0.73 C ATOM 32 CG PRO A 2 -12.471 -3.514 -2.485 1.00 1.00 C ATOM 33 CD PRO A 2 -13.060 -2.489 -3.419 1.00 1.00 C ATOM 0 HA PRO A 2 -11.461 -0.597 -1.286 1.00 0.58 H new ATOM 0 HB2 PRO A 2 -11.054 -3.295 -0.898 1.00 0.73 H new ATOM 0 HB3 PRO A 2 -12.616 -2.571 -0.570 1.00 0.73 H new ATOM 0 HG2 PRO A 2 -11.712 -4.111 -2.990 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -13.237 -4.204 -2.131 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -12.972 -2.798 -4.461 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -14.120 -2.329 -3.222 1.00 1.00 H new ATOM 41 N PHE A 3 -9.059 -0.900 -1.642 1.00 0.23 N ATOM 42 CA PHE A 3 -7.653 -0.861 -2.001 1.00 0.22 C ATOM 43 C PHE A 3 -6.886 -1.937 -1.258 1.00 0.33 C ATOM 44 O PHE A 3 -6.991 -2.060 -0.041 1.00 0.73 O ATOM 45 CB PHE A 3 -7.066 0.522 -1.716 1.00 0.20 C ATOM 46 CG PHE A 3 -7.738 1.603 -2.506 1.00 0.20 C ATOM 47 CD1 PHE A 3 -7.417 1.798 -3.837 1.00 0.30 C ATOM 48 CD2 PHE A 3 -8.701 2.410 -1.926 1.00 0.21 C ATOM 49 CE1 PHE A 3 -8.044 2.778 -4.579 1.00 0.41 C ATOM 50 CE2 PHE A 3 -9.331 3.396 -2.660 1.00 0.33 C ATOM 51 CZ PHE A 3 -9.003 3.580 -3.989 1.00 0.43 C ATOM 0 H PHE A 3 -9.292 -0.405 -0.781 1.00 0.23 H new ATOM 0 HA PHE A 3 -7.562 -1.055 -3.070 1.00 0.22 H new ATOM 0 HB2 PHE A 3 -7.160 0.741 -0.652 1.00 0.20 H new ATOM 0 HB3 PHE A 3 -6.001 0.516 -1.947 1.00 0.20 H new ATOM 0 HD1 PHE A 3 -6.666 1.176 -4.301 1.00 0.30 H new ATOM 0 HD2 PHE A 3 -8.963 2.267 -0.888 1.00 0.21 H new ATOM 0 HE1 PHE A 3 -7.786 2.918 -5.618 1.00 0.41 H new ATOM 0 HE2 PHE A 3 -10.079 4.022 -2.196 1.00 0.33 H new ATOM 0 HZ PHE A 3 -9.495 4.349 -4.566 1.00 0.43 H new HETATM 61 N NLE A 4 -6.127 -2.724 -1.995 1.00 0.09 N HETATM 62 CA NLE A 4 -5.384 -3.821 -1.407 1.00 0.10 C HETATM 63 C NLE A 4 -3.990 -3.897 -2.000 1.00 0.11 C HETATM 64 O NLE A 4 -3.820 -3.957 -3.219 1.00 0.17 O HETATM 65 CB NLE A 4 -6.114 -5.146 -1.634 1.00 0.16 C HETATM 66 CG NLE A 4 -5.374 -6.351 -1.073 1.00 0.22 C HETATM 67 CD NLE A 4 -6.069 -7.651 -1.436 1.00 0.36 C HETATM 68 CE NLE A 4 -5.265 -8.828 -0.931 1.00 0.47 C HETATM 0 HG3 NLE A 4 -4.354 -6.363 -1.457 1.00 0.22 H new HETATM 0 HG2 NLE A 4 -5.306 -6.265 0.011 1.00 0.22 H new HETATM 0 HE3 NLE A 4 -4.274 -8.813 -1.385 1.00 0.47 H new HETATM 0 HE2 NLE A 4 -5.169 -8.765 0.153 1.00 0.47 H new HETATM 0 HE1 NLE A 4 -5.772 -9.756 -1.196 1.00 0.47 H new HETATM 0 HD3 NLE A 4 -7.069 -7.671 -1.003 1.00 0.36 H new HETATM 0 HD2 NLE A 4 -6.188 -7.719 -2.517 1.00 0.36 H new HETATM 0 HB3 NLE A 4 -7.102 -5.091 -1.176 1.00 0.16 H new HETATM 0 HB2 NLE A 4 -6.266 -5.289 -2.704 1.00 0.16 H new HETATM 0 HA NLE A 4 -5.304 -3.640 -0.335 1.00 0.10 H new HETATM 0 H NLE A 4 -5.691 -2.135 -2.705 1.00 0.09 H new ATOM 80 N CYS A 5 -2.999 -3.874 -1.132 1.00 0.10 N ATOM 81 CA CYS A 5 -1.620 -4.036 -1.540 1.00 0.12 C ATOM 82 C CYS A 5 -1.391 -5.458 -2.029 1.00 0.17 C ATOM 83 O CYS A 5 -1.331 -6.399 -1.232 1.00 0.19 O ATOM 84 CB CYS A 5 -0.686 -3.720 -0.379 1.00 0.12 C ATOM 85 SG CYS A 5 1.055 -3.955 -0.769 1.00 0.17 S ATOM 0 H CYS A 5 -3.127 -3.743 -0.129 1.00 0.10 H new ATOM 0 HA CYS A 5 -1.407 -3.343 -2.354 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.844 -2.687 -0.068 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.948 -4.352 0.469 1.00 0.12 H new ATOM 90 N THR A 6 -1.249 -5.607 -3.337 1.00 0.27 N ATOM 91 CA THR A 6 -1.156 -6.919 -3.953 1.00 0.35 C ATOM 92 C THR A 6 0.293 -7.420 -3.958 1.00 0.37 C ATOM 93 O THR A 6 0.652 -8.334 -4.704 1.00 0.47 O ATOM 94 CB THR A 6 -1.716 -6.870 -5.390 1.00 0.47 C ATOM 95 OG1 THR A 6 -2.865 -6.008 -5.420 1.00 0.91 O ATOM 96 CG2 THR A 6 -2.118 -8.254 -5.878 1.00 1.03 C ATOM 0 H THR A 6 -1.196 -4.829 -3.995 1.00 0.27 H new ATOM 0 HA THR A 6 -1.752 -7.618 -3.366 1.00 0.35 H new ATOM 0 HB THR A 6 -0.934 -6.489 -6.047 1.00 0.47 H new ATOM 0 HG1 THR A 6 -3.223 -5.972 -6.331 1.00 0.91 H new ATOM 0 HG21 THR A 6 -2.508 -8.183 -6.893 1.00 1.03 H new ATOM 0 HG22 THR A 6 -1.248 -8.910 -5.869 1.00 1.03 H new ATOM 0 HG23 THR A 6 -2.887 -8.662 -5.222 1.00 1.03 H new ATOM 104 N TRP A 7 1.122 -6.818 -3.109 1.00 0.31 N ATOM 105 CA TRP A 7 2.503 -7.241 -2.962 1.00 0.37 C ATOM 106 C TRP A 7 2.542 -8.644 -2.376 1.00 0.40 C ATOM 107 O TRP A 7 1.801 -8.950 -1.438 1.00 0.54 O ATOM 108 CB TRP A 7 3.268 -6.275 -2.058 1.00 0.39 C ATOM 109 CG TRP A 7 4.754 -6.468 -2.085 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.483 -7.354 -1.347 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.693 -5.744 -2.884 1.00 0.51 C ATOM 112 NE1 TRP A 7 6.818 -7.224 -1.642 1.00 0.66 N ATOM 113 CE2 TRP A 7 6.973 -6.242 -2.582 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.575 -4.724 -3.827 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.127 -5.749 -3.189 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.718 -4.235 -4.431 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.979 -4.748 -4.110 1.00 0.67 C ATOM 0 H TRP A 7 0.856 -6.034 -2.513 1.00 0.31 H new ATOM 0 HA TRP A 7 2.979 -7.242 -3.943 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.038 -5.253 -2.358 1.00 0.39 H new ATOM 0 HB3 TRP A 7 2.914 -6.394 -1.034 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.071 -8.054 -0.636 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.572 -7.771 -1.227 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.605 -4.322 -4.082 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.102 -6.143 -2.941 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.636 -3.444 -5.162 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.854 -4.346 -4.599 1.00 0.67 H new HETATM 128 N AIB A 8 3.403 -9.477 -2.938 1.00 0.61 N HETATM 129 CA AIB A 8 3.523 -10.882 -2.542 1.00 0.65 C HETATM 130 C AIB A 8 3.715 -10.997 -1.019 1.00 0.65 C HETATM 131 O AIB A 8 4.730 -10.550 -0.478 1.00 0.76 O HETATM 132 CB1 AIB A 8 4.716 -11.493 -3.247 1.00 0.73 C HETATM 133 CB2 AIB A 8 2.293 -11.651 -2.996 1.00 0.78 C HETATM 0 H AIB A 8 4.042 -9.203 -3.684 1.00 0.61 H new HETATM 0 HB11 AIB A 8 4.813 -12.539 -2.958 1.00 0.73 H new HETATM 0 HB12 AIB A 8 4.575 -11.426 -4.326 1.00 0.73 H new HETATM 0 HB13 AIB A 8 5.620 -10.954 -2.966 1.00 0.73 H new HETATM 0 HB21 AIB A 8 2.387 -12.696 -2.699 1.00 0.78 H new HETATM 0 HB22 AIB A 8 1.404 -11.221 -2.534 1.00 0.78 H new HETATM 0 HB23 AIB A 8 2.205 -11.589 -4.081 1.00 0.78 H new ATOM 141 N GLY A 9 2.731 -11.573 -0.335 1.00 0.71 N ATOM 142 CA GLY A 9 2.859 -11.836 1.084 1.00 0.81 C ATOM 143 C GLY A 9 2.414 -10.679 1.956 1.00 0.65 C ATOM 144 O GLY A 9 2.582 -10.721 3.174 1.00 0.80 O ATOM 0 H GLY A 9 1.842 -11.863 -0.743 1.00 0.71 H new ATOM 0 HA2 GLY A 9 2.271 -12.718 1.336 1.00 0.81 H new ATOM 0 HA3 GLY A 9 3.899 -12.071 1.309 1.00 0.81 H new ATOM 148 N CYS A 10 1.849 -9.644 1.351 1.00 0.45 N ATOM 149 CA CYS A 10 1.409 -8.486 2.109 1.00 0.31 C ATOM 150 C CYS A 10 -0.113 -8.495 2.282 1.00 0.19 C ATOM 151 O CYS A 10 -0.620 -8.942 3.314 1.00 0.27 O ATOM 152 CB CYS A 10 1.873 -7.207 1.421 1.00 0.28 C ATOM 153 SG CYS A 10 1.767 -5.729 2.452 1.00 0.24 S ATOM 0 H CYS A 10 1.686 -9.584 0.346 1.00 0.45 H new ATOM 0 HA CYS A 10 1.855 -8.527 3.103 1.00 0.31 H new ATOM 0 HB2 CYS A 10 2.906 -7.337 1.097 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.274 -7.053 0.523 1.00 0.28 H new ATOM 158 N GLY A 11 -0.842 -8.023 1.276 1.00 0.15 N ATOM 159 CA GLY A 11 -2.291 -7.999 1.363 1.00 0.16 C ATOM 160 C GLY A 11 -2.814 -6.953 2.332 1.00 0.15 C ATOM 161 O GLY A 11 -3.879 -7.125 2.926 1.00 0.28 O ATOM 0 H GLY A 11 -0.457 -7.658 0.405 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.705 -7.807 0.373 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.646 -8.982 1.672 1.00 0.16 H new ATOM 165 N LYS A 12 -2.062 -5.874 2.497 1.00 0.11 N ATOM 166 CA LYS A 12 -2.482 -4.771 3.351 1.00 0.15 C ATOM 167 C LYS A 12 -3.619 -4.008 2.675 1.00 0.12 C ATOM 168 O LYS A 12 -3.481 -3.570 1.537 1.00 0.17 O ATOM 169 CB LYS A 12 -1.303 -3.832 3.610 1.00 0.24 C ATOM 170 CG LYS A 12 -1.335 -3.164 4.972 1.00 0.75 C ATOM 171 CD LYS A 12 -0.901 -4.127 6.064 1.00 1.23 C ATOM 172 CE LYS A 12 -0.943 -3.477 7.435 1.00 1.80 C ATOM 173 NZ LYS A 12 -2.333 -3.195 7.872 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.155 -5.738 2.050 1.00 0.11 H new ATOM 0 HA LYS A 12 -2.831 -5.167 4.305 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.375 -4.396 3.515 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.289 -3.062 2.839 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -0.679 -2.293 4.969 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.342 -2.803 5.180 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -1.550 -5.002 6.056 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.110 -4.478 5.859 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.460 -4.130 8.161 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -0.374 -2.548 7.414 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -2.330 -2.895 8.868 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -2.735 -2.438 7.283 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -2.910 -4.055 7.772 1.00 2.23 H new ATOM 187 N ARG A 13 -4.735 -3.853 3.369 1.00 0.13 N ATOM 188 CA ARG A 13 -5.923 -3.256 2.772 1.00 0.13 C ATOM 189 C ARG A 13 -6.166 -1.844 3.302 1.00 0.12 C ATOM 190 O ARG A 13 -5.979 -1.574 4.489 1.00 0.16 O ATOM 191 CB ARG A 13 -7.137 -4.145 3.036 1.00 0.18 C ATOM 192 CG ARG A 13 -8.396 -3.684 2.326 1.00 0.84 C ATOM 193 CD ARG A 13 -9.492 -4.727 2.406 1.00 0.77 C ATOM 194 NE ARG A 13 -9.072 -5.997 1.810 1.00 1.57 N ATOM 195 CZ ARG A 13 -9.746 -6.637 0.858 1.00 2.12 C ATOM 196 NH1 ARG A 13 -10.894 -6.150 0.403 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -9.273 -7.778 0.369 1.00 3.21 N ATOM 0 H ARG A 13 -4.845 -4.131 4.344 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.763 -3.178 1.697 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -6.906 -5.163 2.723 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -7.326 -4.177 4.109 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -8.746 -2.752 2.771 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -8.169 -3.473 1.281 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.767 -4.887 3.448 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -10.382 -4.361 1.894 1.00 0.77 H new ATOM 0 HE ARG A 13 -8.206 -6.418 2.147 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -11.265 -5.279 0.783 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -11.405 -6.646 -0.327 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -8.396 -8.160 0.723 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -9.787 -8.272 -0.361 1.00 3.21 H new ATOM 211 N PHE A 14 -6.581 -0.953 2.408 1.00 0.11 N ATOM 212 CA PHE A 14 -6.810 0.447 2.744 1.00 0.12 C ATOM 213 C PHE A 14 -8.113 0.943 2.121 1.00 0.14 C ATOM 214 O PHE A 14 -8.607 0.369 1.146 1.00 0.23 O ATOM 215 CB PHE A 14 -5.647 1.303 2.235 1.00 0.15 C ATOM 216 CG PHE A 14 -4.310 0.831 2.713 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.802 1.269 3.922 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.557 -0.038 1.947 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.567 0.846 4.360 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.321 -0.466 2.379 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.847 -0.060 3.609 1.00 0.19 C ATOM 0 H PHE A 14 -6.768 -1.181 1.431 1.00 0.11 H new ATOM 0 HA PHE A 14 -6.881 0.532 3.828 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.656 1.304 1.145 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.796 2.334 2.556 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.380 1.950 4.529 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.942 -0.385 0.999 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.163 1.222 5.288 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.725 -1.117 1.757 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.913 -0.451 3.984 1.00 0.19 H new ATOM 231 N THR A 15 -8.666 2.003 2.695 1.00 0.13 N ATOM 232 CA THR A 15 -9.889 2.603 2.185 1.00 0.16 C ATOM 233 C THR A 15 -9.572 3.751 1.223 1.00 0.14 C ATOM 234 O THR A 15 -10.420 4.174 0.437 1.00 0.28 O ATOM 235 CB THR A 15 -10.762 3.124 3.347 1.00 0.25 C ATOM 236 OG1 THR A 15 -10.896 2.104 4.347 1.00 1.03 O ATOM 237 CG2 THR A 15 -12.145 3.536 2.862 1.00 1.16 C ATOM 0 H THR A 15 -8.283 2.467 3.519 1.00 0.13 H new ATOM 0 HA THR A 15 -10.439 1.833 1.643 1.00 0.16 H new ATOM 0 HB THR A 15 -10.270 4.001 3.769 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.449 2.439 5.084 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.733 3.898 3.705 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.049 4.328 2.120 1.00 1.16 H new ATOM 0 HG23 THR A 15 -12.644 2.677 2.413 1.00 1.16 H new ATOM 245 N ARG A 16 -8.341 4.248 1.279 1.00 0.12 N ATOM 246 CA ARG A 16 -7.929 5.345 0.415 1.00 0.14 C ATOM 247 C ARG A 16 -6.711 4.950 -0.411 1.00 0.12 C ATOM 248 O ARG A 16 -5.833 4.218 0.056 1.00 0.13 O ATOM 249 CB ARG A 16 -7.591 6.587 1.234 1.00 0.24 C ATOM 250 CG ARG A 16 -8.699 7.051 2.164 1.00 0.36 C ATOM 251 CD ARG A 16 -8.373 8.411 2.759 1.00 1.34 C ATOM 252 NE ARG A 16 -6.928 8.606 2.884 1.00 2.17 N ATOM 253 CZ ARG A 16 -6.210 8.236 3.941 1.00 3.16 C ATOM 254 NH1 ARG A 16 -6.802 7.700 5.004 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -4.896 8.406 3.929 1.00 4.11 N ATOM 0 H ARG A 16 -7.615 3.910 1.911 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.763 5.570 -0.250 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.699 6.384 1.826 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -7.343 7.400 0.552 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.640 7.105 1.617 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.837 6.323 2.964 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -8.795 9.195 2.131 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -8.840 8.502 3.739 1.00 1.34 H new ATOM 0 HE ARG A 16 -6.439 9.055 2.110 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -7.814 7.570 5.013 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -6.245 7.419 5.811 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -4.442 8.818 3.113 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -4.338 8.125 4.735 1.00 4.11 H new ATOM 269 N SER A 17 -6.664 5.462 -1.634 1.00 0.15 N ATOM 270 CA SER A 17 -5.591 5.151 -2.563 1.00 0.18 C ATOM 271 C SER A 17 -4.291 5.831 -2.148 1.00 0.15 C ATOM 272 O SER A 17 -3.206 5.295 -2.364 1.00 0.17 O ATOM 273 CB SER A 17 -5.998 5.589 -3.970 1.00 0.27 C ATOM 274 OG SER A 17 -6.538 6.899 -3.949 1.00 0.75 O ATOM 0 H SER A 17 -7.366 6.101 -2.007 1.00 0.15 H new ATOM 0 HA SER A 17 -5.418 4.075 -2.553 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.132 5.558 -4.631 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.733 4.893 -4.375 1.00 0.27 H new ATOM 0 HG SER A 17 -6.791 7.163 -4.858 1.00 0.75 H new ATOM 280 N ASP A 18 -4.409 7.007 -1.538 1.00 0.14 N ATOM 281 CA ASP A 18 -3.238 7.753 -1.083 1.00 0.16 C ATOM 282 C ASP A 18 -2.595 7.055 0.108 1.00 0.11 C ATOM 283 O ASP A 18 -1.384 7.145 0.317 1.00 0.12 O ATOM 284 CB ASP A 18 -3.609 9.193 -0.708 1.00 0.25 C ATOM 285 CG ASP A 18 -4.483 9.287 0.532 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.722 9.183 0.402 1.00 1.91 O ATOM 287 OD2 ASP A 18 -3.943 9.456 1.641 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.301 7.464 -1.347 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.524 7.787 -1.906 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -2.696 9.765 -0.544 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -4.129 9.657 -1.546 1.00 0.25 H new ATOM 292 N GLU A 19 -3.415 6.354 0.879 1.00 0.10 N ATOM 293 CA GLU A 19 -2.931 5.594 2.021 1.00 0.10 C ATOM 294 C GLU A 19 -2.174 4.365 1.528 1.00 0.08 C ATOM 295 O GLU A 19 -1.110 4.022 2.049 1.00 0.10 O ATOM 296 CB GLU A 19 -4.100 5.181 2.918 1.00 0.16 C ATOM 297 CG GLU A 19 -3.678 4.742 4.307 1.00 0.63 C ATOM 298 CD GLU A 19 -2.978 5.842 5.080 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.667 6.728 5.624 1.00 0.94 O ATOM 300 OE2 GLU A 19 -1.731 5.824 5.156 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.423 6.297 0.732 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.256 6.216 2.608 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.792 6.018 3.006 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.644 4.367 2.439 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.557 4.415 4.863 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -3.014 3.881 4.226 1.00 0.63 H new ATOM 307 N LEU A 20 -2.731 3.711 0.510 1.00 0.07 N ATOM 308 CA LEU A 20 -2.064 2.593 -0.147 1.00 0.08 C ATOM 309 C LEU A 20 -0.752 3.048 -0.776 1.00 0.08 C ATOM 310 O LEU A 20 0.270 2.374 -0.653 1.00 0.09 O ATOM 311 CB LEU A 20 -2.981 1.987 -1.215 1.00 0.10 C ATOM 312 CG LEU A 20 -2.331 0.940 -2.125 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.835 -0.250 -1.321 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.311 0.483 -3.193 1.00 0.17 C ATOM 0 H LEU A 20 -3.647 3.939 0.122 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.842 1.832 0.601 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.836 1.530 -0.718 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.368 2.794 -1.837 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.472 1.403 -2.611 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.378 -0.978 -1.992 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.097 0.085 -0.593 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.674 -0.713 -0.801 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.833 -0.261 -3.831 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.188 0.044 -2.718 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.615 1.338 -3.797 1.00 0.17 H new ATOM 326 N GLN A 21 -0.789 4.192 -1.447 1.00 0.10 N ATOM 327 CA GLN A 21 0.404 4.766 -2.060 1.00 0.12 C ATOM 328 C GLN A 21 1.477 5.022 -1.002 1.00 0.09 C ATOM 329 O GLN A 21 2.643 4.658 -1.178 1.00 0.11 O ATOM 330 CB GLN A 21 0.043 6.067 -2.784 1.00 0.19 C ATOM 331 CG GLN A 21 1.206 6.705 -3.527 1.00 1.06 C ATOM 332 CD GLN A 21 1.800 5.793 -4.581 1.00 1.66 C ATOM 333 OE1 GLN A 21 1.112 4.943 -5.150 1.00 2.34 O ATOM 334 NE2 GLN A 21 3.080 5.970 -4.857 1.00 2.22 N ATOM 0 H GLN A 21 -1.636 4.744 -1.581 1.00 0.10 H new ATOM 0 HA GLN A 21 0.803 4.058 -2.787 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.761 5.865 -3.492 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.345 6.780 -2.056 1.00 0.19 H new ATOM 0 HG2 GLN A 21 0.867 7.627 -4.000 1.00 1.06 H new ATOM 0 HG3 GLN A 21 1.981 6.980 -2.812 1.00 1.06 H new ATOM 0 HE21 GLN A 21 3.614 6.685 -4.363 1.00 2.22 H new ATOM 0 HE22 GLN A 21 3.534 5.392 -5.564 1.00 2.22 H new ATOM 343 N ARG A 22 1.065 5.637 0.104 1.00 0.11 N ATOM 344 CA ARG A 22 1.949 5.876 1.239 1.00 0.15 C ATOM 345 C ARG A 22 2.558 4.565 1.719 1.00 0.11 C ATOM 346 O ARG A 22 3.763 4.473 1.958 1.00 0.15 O ATOM 347 CB ARG A 22 1.168 6.538 2.378 1.00 0.25 C ATOM 348 CG ARG A 22 1.955 6.671 3.673 1.00 0.37 C ATOM 349 CD ARG A 22 1.069 7.157 4.809 1.00 0.51 C ATOM 350 NE ARG A 22 1.761 7.134 6.096 1.00 1.09 N ATOM 351 CZ ARG A 22 1.197 6.746 7.240 1.00 1.51 C ATOM 352 NH1 ARG A 22 -0.068 6.337 7.262 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 1.903 6.766 8.362 1.00 2.47 N ATOM 0 H ARG A 22 0.114 5.982 0.237 1.00 0.11 H new ATOM 0 HA ARG A 22 2.753 6.541 0.924 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.847 7.529 2.057 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.266 5.958 2.571 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.392 5.708 3.936 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.781 7.367 3.529 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.733 8.172 4.597 1.00 0.51 H new ATOM 0 HD3 ARG A 22 0.178 6.532 4.866 1.00 0.51 H new ATOM 0 HE ARG A 22 2.736 7.433 6.121 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -0.613 6.319 6.400 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -0.493 6.041 8.141 1.00 1.42 H new ATOM 0 HH21 ARG A 22 2.874 7.078 8.348 1.00 2.47 H new ATOM 0 HH22 ARG A 22 1.475 6.470 9.239 1.00 2.47 H new ATOM 367 N HIS A 23 1.713 3.555 1.844 1.00 0.10 N ATOM 368 CA HIS A 23 2.140 2.241 2.289 1.00 0.10 C ATOM 369 C HIS A 23 3.173 1.637 1.338 1.00 0.11 C ATOM 370 O HIS A 23 4.199 1.128 1.781 1.00 0.17 O ATOM 371 CB HIS A 23 0.923 1.317 2.421 1.00 0.12 C ATOM 372 CG HIS A 23 1.276 -0.130 2.544 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.529 -0.783 3.746 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.461 -1.048 1.568 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.869 -2.052 3.454 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.834 -2.227 2.158 1.00 0.15 N ATOM 0 H HIS A 23 0.716 3.623 1.641 1.00 0.10 H new ATOM 0 HA HIS A 23 2.616 2.348 3.264 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.344 1.616 3.295 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.280 1.452 1.551 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.468 -0.374 4.679 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.336 -0.881 0.508 1.00 0.12 H new ATOM 0 HE1 HIS A 23 2.131 -2.809 4.178 1.00 0.19 H new ATOM 384 N LYS A 24 2.904 1.712 0.037 1.00 0.10 N ATOM 385 CA LYS A 24 3.774 1.102 -0.973 1.00 0.14 C ATOM 386 C LYS A 24 5.206 1.613 -0.876 1.00 0.15 C ATOM 387 O LYS A 24 6.150 0.923 -1.275 1.00 0.17 O ATOM 388 CB LYS A 24 3.241 1.358 -2.382 1.00 0.22 C ATOM 389 CG LYS A 24 1.987 0.573 -2.717 1.00 0.28 C ATOM 390 CD LYS A 24 1.592 0.763 -4.170 1.00 1.08 C ATOM 391 CE LYS A 24 0.478 -0.187 -4.567 1.00 1.23 C ATOM 392 NZ LYS A 24 0.910 -1.607 -4.495 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.089 2.190 -0.346 1.00 0.10 H new ATOM 0 HA LYS A 24 3.777 0.030 -0.775 1.00 0.14 H new ATOM 0 HB2 LYS A 24 3.032 2.422 -2.493 1.00 0.22 H new ATOM 0 HB3 LYS A 24 4.018 1.108 -3.105 1.00 0.22 H new ATOM 0 HG2 LYS A 24 2.154 -0.486 -2.518 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.170 0.894 -2.070 1.00 0.28 H new ATOM 0 HD2 LYS A 24 1.270 1.792 -4.330 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.459 0.598 -4.809 1.00 1.08 H new ATOM 0 HE2 LYS A 24 -0.380 -0.035 -3.912 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.150 0.042 -5.581 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.276 -2.193 -5.075 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 1.883 -1.692 -4.852 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 0.874 -1.931 -3.508 1.00 1.43 H new ATOM 406 N ARG A 25 5.366 2.811 -0.329 1.00 0.17 N ATOM 407 CA ARG A 25 6.684 3.410 -0.169 1.00 0.22 C ATOM 408 C ARG A 25 7.579 2.552 0.725 1.00 0.25 C ATOM 409 O ARG A 25 8.804 2.653 0.662 1.00 0.39 O ATOM 410 CB ARG A 25 6.560 4.813 0.417 1.00 0.33 C ATOM 411 CG ARG A 25 5.690 5.739 -0.411 1.00 0.46 C ATOM 412 CD ARG A 25 5.510 7.085 0.266 1.00 0.63 C ATOM 413 NE ARG A 25 4.524 7.909 -0.426 1.00 1.40 N ATOM 414 CZ ARG A 25 3.738 8.797 0.176 1.00 2.00 C ATOM 415 NH1 ARG A 25 3.836 9.001 1.485 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 2.852 9.481 -0.533 1.00 2.90 N ATOM 0 H ARG A 25 4.597 3.388 0.012 1.00 0.17 H new ATOM 0 HA ARG A 25 7.144 3.471 -1.155 1.00 0.22 H new ATOM 0 HB2 ARG A 25 6.147 4.743 1.423 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.555 5.249 0.510 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.141 5.882 -1.393 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.715 5.278 -0.571 1.00 0.46 H new ATOM 0 HD2 ARG A 25 5.197 6.934 1.299 1.00 0.63 H new ATOM 0 HD3 ARG A 25 6.466 7.608 0.295 1.00 0.63 H new ATOM 0 HE ARG A 25 4.432 7.797 -1.436 1.00 1.40 H new ATOM 0 HH11 ARG A 25 4.517 8.475 2.034 1.00 1.85 H new ATOM 0 HH12 ARG A 25 3.231 9.683 1.942 1.00 1.85 H new ATOM 0 HH21 ARG A 25 2.774 9.326 -1.538 1.00 2.90 H new ATOM 0 HH22 ARG A 25 2.248 10.163 -0.074 1.00 2.90 H new ATOM 430 N THR A 26 6.968 1.699 1.538 1.00 0.25 N ATOM 431 CA THR A 26 7.721 0.852 2.453 1.00 0.32 C ATOM 432 C THR A 26 8.304 -0.361 1.730 1.00 0.33 C ATOM 433 O THR A 26 9.249 -0.983 2.208 1.00 0.47 O ATOM 434 CB THR A 26 6.852 0.370 3.634 1.00 0.41 C ATOM 435 OG1 THR A 26 5.759 -0.422 3.153 1.00 0.83 O ATOM 436 CG2 THR A 26 6.316 1.549 4.432 1.00 0.59 C ATOM 0 H THR A 26 5.956 1.576 1.582 1.00 0.25 H new ATOM 0 HA THR A 26 8.534 1.463 2.845 1.00 0.32 H new ATOM 0 HB THR A 26 7.478 -0.237 4.288 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.993 0.159 2.962 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.707 1.182 5.258 1.00 0.59 H new ATOM 0 HG22 THR A 26 7.149 2.131 4.826 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.707 2.180 3.785 1.00 0.59 H new ATOM 444 N HIS A 27 7.731 -0.707 0.581 1.00 0.28 N ATOM 445 CA HIS A 27 8.260 -1.802 -0.222 1.00 0.30 C ATOM 446 C HIS A 27 9.321 -1.278 -1.177 1.00 0.34 C ATOM 447 O HIS A 27 10.351 -1.915 -1.391 1.00 0.38 O ATOM 448 CB HIS A 27 7.163 -2.496 -1.036 1.00 0.30 C ATOM 449 CG HIS A 27 6.109 -3.189 -0.231 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.312 -4.353 0.511 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.794 -2.891 -0.106 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.126 -4.714 1.040 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.209 -3.853 0.685 1.00 0.24 N ATOM 0 H HIS A 27 6.908 -0.249 0.189 1.00 0.28 H new ATOM 0 HA HIS A 27 8.691 -2.529 0.466 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.681 -1.754 -1.672 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.631 -3.226 -1.696 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.199 -4.843 0.631 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.291 -2.045 -0.550 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.959 -5.581 1.662 1.00 0.34 H new ATOM 461 N THR A 28 9.058 -0.110 -1.753 1.00 0.39 N ATOM 462 CA THR A 28 9.971 0.488 -2.711 1.00 0.51 C ATOM 463 C THR A 28 11.203 1.062 -2.015 1.00 1.07 C ATOM 464 O THR A 28 12.283 1.136 -2.602 1.00 1.59 O ATOM 465 CB THR A 28 9.269 1.585 -3.531 1.00 1.07 C ATOM 466 OG1 THR A 28 8.609 2.512 -2.654 1.00 1.78 O ATOM 467 CG2 THR A 28 8.255 0.972 -4.491 1.00 0.82 C ATOM 0 H THR A 28 8.218 0.439 -1.571 1.00 0.39 H new ATOM 0 HA THR A 28 10.295 -0.301 -3.390 1.00 0.51 H new ATOM 0 HB THR A 28 10.024 2.115 -4.111 1.00 1.07 H new ATOM 0 HG1 THR A 28 8.167 3.207 -3.185 1.00 1.78 H new ATOM 0 HG21 THR A 28 7.769 1.764 -5.062 1.00 0.82 H new ATOM 0 HG22 THR A 28 8.765 0.293 -5.174 1.00 0.82 H new ATOM 0 HG23 THR A 28 7.505 0.421 -3.924 1.00 0.82 H new ATOM 475 N GLY A 29 11.037 1.464 -0.764 1.00 1.75 N ATOM 476 CA GLY A 29 12.155 1.955 0.010 1.00 2.45 C ATOM 477 C GLY A 29 12.698 0.885 0.928 1.00 3.23 C ATOM 478 O GLY A 29 11.961 0.334 1.744 1.00 3.94 O ATOM 0 H GLY A 29 10.144 1.458 -0.271 1.00 1.75 H new ATOM 0 HA2 GLY A 29 12.943 2.296 -0.661 1.00 2.45 H new ATOM 0 HA3 GLY A 29 11.842 2.818 0.598 1.00 2.45 H new ATOM 482 N GLU A 30 13.978 0.577 0.791 1.00 3.65 N ATOM 483 CA GLU A 30 14.590 -0.476 1.587 1.00 4.77 C ATOM 484 C GLU A 30 14.856 0.022 3.003 1.00 5.13 C ATOM 485 O GLU A 30 14.595 -0.684 3.978 1.00 5.68 O ATOM 486 CB GLU A 30 15.882 -0.952 0.929 1.00 5.63 C ATOM 487 CG GLU A 30 16.522 -2.141 1.617 1.00 6.09 C ATOM 488 CD GLU A 30 17.789 -2.579 0.925 1.00 6.97 C ATOM 489 OE1 GLU A 30 18.860 -2.008 1.220 1.00 7.32 O ATOM 490 OE2 GLU A 30 17.724 -3.486 0.071 1.00 7.52 O1- ATOM 0 H GLU A 30 14.612 1.039 0.139 1.00 3.65 H new ATOM 0 HA GLU A 30 13.903 -1.321 1.643 1.00 4.77 H new ATOM 0 HB2 GLU A 30 15.674 -1.214 -0.108 1.00 5.63 H new ATOM 0 HB3 GLU A 30 16.595 -0.127 0.913 1.00 5.63 H new ATOM 0 HG2 GLU A 30 16.745 -1.884 2.653 1.00 6.09 H new ATOM 0 HG3 GLU A 30 15.815 -2.971 1.639 1.00 6.09 H new ATOM 497 N LYS A 31 15.363 1.242 3.112 1.00 5.24 N ATOM 498 CA LYS A 31 15.593 1.859 4.410 1.00 5.99 C ATOM 499 C LYS A 31 14.610 3.007 4.636 1.00 6.17 C ATOM 500 O LYS A 31 14.984 4.181 4.673 1.00 6.59 O ATOM 501 CB LYS A 31 17.045 2.348 4.534 1.00 6.33 C ATOM 502 CG LYS A 31 17.529 3.176 3.349 1.00 6.99 C ATOM 503 CD LYS A 31 18.871 3.841 3.628 1.00 7.69 C ATOM 504 CE LYS A 31 19.970 2.826 3.909 1.00 8.59 C ATOM 505 NZ LYS A 31 20.230 1.942 2.744 1.00 8.93 N1+ ATOM 0 H LYS A 31 15.623 1.824 2.316 1.00 5.24 H new ATOM 0 HA LYS A 31 15.426 1.108 5.182 1.00 5.99 H new ATOM 0 HB2 LYS A 31 17.140 2.944 5.442 1.00 6.33 H new ATOM 0 HB3 LYS A 31 17.699 1.484 4.650 1.00 6.33 H new ATOM 0 HG2 LYS A 31 17.617 2.536 2.471 1.00 6.99 H new ATOM 0 HG3 LYS A 31 16.788 3.940 3.113 1.00 6.99 H new ATOM 0 HD2 LYS A 31 19.155 4.454 2.773 1.00 7.69 H new ATOM 0 HD3 LYS A 31 18.772 4.512 4.482 1.00 7.69 H new ATOM 0 HE2 LYS A 31 20.887 3.351 4.176 1.00 8.59 H new ATOM 0 HE3 LYS A 31 19.689 2.218 4.769 1.00 8.59 H new ATOM 0 HZ1 LYS A 31 21.072 1.360 2.931 1.00 8.93 H new ATOM 0 HZ2 LYS A 31 19.409 1.323 2.588 1.00 8.93 H new ATOM 0 HZ3 LYS A 31 20.391 2.523 1.897 1.00 8.93 H new HETATM 519 N NH2 A 32 13.342 2.665 4.790 1.00 6.25 N TER 522 NH2 A 32 HETATM 523 ZN ZN A 101 2.273 -3.896 1.171 1.00 0.19 ZN