USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 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 8 DPR H : A 8 DPR N : A 7 TRP 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.168 (180deg=-0.647) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 24 LYS NZ :NH3+ 130:sc= -0.0518 (180deg=-0.412) USER MOD Single : A 26 THR OG1 : rot -88:sc= 1.33 USER MOD Single : A 28 THR OG1 : rot -47:sc= 0.391 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.292 0.414 2.127 1.00 1.54 N ATOM 2 CA ARG A 1 13.325 -0.342 2.948 1.00 1.34 C ATOM 3 C ARG A 1 12.067 -0.643 2.143 1.00 1.09 C ATOM 4 O ARG A 1 11.376 0.272 1.697 1.00 1.12 O ATOM 5 CB ARG A 1 12.965 0.458 4.201 1.00 1.63 C ATOM 6 CG ARG A 1 11.940 -0.227 5.089 1.00 1.96 C ATOM 7 CD ARG A 1 11.713 0.562 6.368 1.00 2.20 C ATOM 8 NE ARG A 1 12.947 0.700 7.139 1.00 2.98 N ATOM 9 CZ ARG A 1 13.088 1.506 8.187 1.00 3.58 C ATOM 10 NH1 ARG A 1 12.066 2.233 8.617 1.00 3.70 N1+ ATOM 11 NH2 ARG A 1 14.258 1.582 8.805 1.00 4.45 N ATOM 0 H1 ARG A 1 15.144 0.612 2.689 1.00 1.54 H new ATOM 0 H2 ARG A 1 14.551 -0.147 1.291 1.00 1.54 H new ATOM 0 H3 ARG A 1 13.862 1.311 1.822 1.00 1.54 H new ATOM 0 HA ARG A 1 13.783 -1.285 3.247 1.00 1.34 H new ATOM 0 HB2 ARG A 1 13.871 0.638 4.779 1.00 1.63 H new ATOM 0 HB3 ARG A 1 12.579 1.432 3.901 1.00 1.63 H new ATOM 0 HG2 ARG A 1 10.998 -0.331 4.550 1.00 1.96 H new ATOM 0 HG3 ARG A 1 12.280 -1.233 5.334 1.00 1.96 H new ATOM 0 HD2 ARG A 1 11.324 1.550 6.123 1.00 2.20 H new ATOM 0 HD3 ARG A 1 10.957 0.063 6.975 1.00 2.20 H new ATOM 0 HE ARG A 1 13.752 0.142 6.855 1.00 2.98 H new ATOM 0 HH11 ARG A 1 11.165 2.176 8.143 1.00 3.70 H new ATOM 0 HH12 ARG A 1 12.181 2.849 9.422 1.00 3.70 H new ATOM 0 HH21 ARG A 1 15.046 1.024 8.476 1.00 4.45 H new ATOM 0 HH22 ARG A 1 14.371 2.199 9.609 1.00 4.45 H new ATOM 27 N PRO A 2 11.758 -1.930 1.937 1.00 0.92 N ATOM 28 CA PRO A 2 10.571 -2.343 1.195 1.00 0.80 C ATOM 29 C PRO A 2 9.318 -2.320 2.058 1.00 0.68 C ATOM 30 O PRO A 2 9.389 -2.395 3.286 1.00 1.00 O ATOM 31 CB PRO A 2 10.909 -3.773 0.788 1.00 0.93 C ATOM 32 CG PRO A 2 11.753 -4.278 1.904 1.00 0.95 C ATOM 33 CD PRO A 2 12.541 -3.091 2.404 1.00 0.99 C ATOM 0 HA PRO A 2 10.352 -1.680 0.358 1.00 0.80 H new ATOM 0 HB2 PRO A 2 10.009 -4.376 0.665 1.00 0.93 H new ATOM 0 HB3 PRO A 2 11.444 -3.801 -0.161 1.00 0.93 H new ATOM 0 HG2 PRO A 2 11.137 -4.699 2.698 1.00 0.95 H new ATOM 0 HG3 PRO A 2 12.418 -5.071 1.562 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.634 -3.101 3.490 1.00 0.99 H new ATOM 0 HD3 PRO A 2 13.552 -3.082 1.998 1.00 0.99 H new ATOM 41 N PHE A 3 8.174 -2.214 1.410 1.00 0.35 N ATOM 42 CA PHE A 3 6.897 -2.206 2.100 1.00 0.28 C ATOM 43 C PHE A 3 5.950 -3.182 1.422 1.00 0.33 C ATOM 44 O PHE A 3 6.124 -3.497 0.249 1.00 0.66 O ATOM 45 CB PHE A 3 6.313 -0.793 2.109 1.00 0.20 C ATOM 46 CG PHE A 3 7.113 0.165 2.939 1.00 0.17 C ATOM 47 CD1 PHE A 3 8.100 0.938 2.357 1.00 0.20 C ATOM 48 CD2 PHE A 3 6.865 0.306 4.293 1.00 0.23 C ATOM 49 CE1 PHE A 3 8.828 1.837 3.110 1.00 0.23 C ATOM 50 CE2 PHE A 3 7.592 1.200 5.054 1.00 0.28 C ATOM 51 CZ PHE A 3 8.612 1.912 4.490 1.00 0.27 C ATOM 0 H PHE A 3 8.103 -2.131 0.396 1.00 0.35 H new ATOM 0 HA PHE A 3 7.039 -2.518 3.135 1.00 0.28 H new ATOM 0 HB2 PHE A 3 6.259 -0.421 1.086 1.00 0.20 H new ATOM 0 HB3 PHE A 3 5.292 -0.830 2.489 1.00 0.20 H new ATOM 0 HD1 PHE A 3 8.304 0.837 1.301 1.00 0.20 H new ATOM 0 HD2 PHE A 3 6.094 -0.290 4.760 1.00 0.23 H new ATOM 0 HE1 PHE A 3 9.558 2.477 2.638 1.00 0.23 H new ATOM 0 HE2 PHE A 3 7.353 1.337 6.098 1.00 0.28 H new ATOM 0 HZ PHE A 3 9.248 2.530 5.106 1.00 0.27 H new HETATM 61 N NLE A 4 4.968 -3.676 2.153 1.00 0.15 N HETATM 62 CA NLE A 4 4.042 -4.650 1.602 1.00 0.16 C HETATM 63 C NLE A 4 2.616 -4.364 2.047 1.00 0.17 C HETATM 64 O NLE A 4 2.371 -4.033 3.207 1.00 0.23 O HETATM 65 CB NLE A 4 4.451 -6.056 2.042 1.00 0.23 C HETATM 66 CG NLE A 4 3.571 -7.161 1.475 1.00 0.30 C HETATM 67 CD NLE A 4 3.961 -8.519 2.032 1.00 0.42 C HETATM 68 CE NLE A 4 3.080 -9.602 1.443 1.00 0.52 C HETATM 0 HG3 NLE A 4 2.527 -6.955 1.712 1.00 0.30 H new HETATM 0 HG2 NLE A 4 3.655 -7.174 0.388 1.00 0.30 H new HETATM 0 HE3 NLE A 4 2.039 -9.401 1.694 1.00 0.52 H new HETATM 0 HE2 NLE A 4 3.196 -9.616 0.359 1.00 0.52 H new HETATM 0 HE1 NLE A 4 3.371 -10.570 1.851 1.00 0.52 H new HETATM 0 HD3 NLE A 4 5.006 -8.727 1.803 1.00 0.42 H new HETATM 0 HD2 NLE A 4 3.867 -8.515 3.118 1.00 0.42 H new HETATM 0 HB3 NLE A 4 5.483 -6.235 1.739 1.00 0.23 H new HETATM 0 HB2 NLE A 4 4.425 -6.107 3.130 1.00 0.23 H new HETATM 0 HA NLE A 4 4.079 -4.581 0.515 1.00 0.16 H new HETATM 0 H NLE A 4 4.623 -2.927 2.753 1.00 0.15 H new ATOM 80 N CYS A 5 1.682 -4.473 1.115 1.00 0.16 N ATOM 81 CA CYS A 5 0.272 -4.391 1.442 1.00 0.19 C ATOM 82 C CYS A 5 -0.196 -5.723 2.008 1.00 0.26 C ATOM 83 O CYS A 5 -0.160 -6.748 1.327 1.00 0.38 O ATOM 84 CB CYS A 5 -0.551 -4.002 0.211 1.00 0.25 C ATOM 85 SG CYS A 5 -2.335 -4.189 0.427 1.00 0.26 S ATOM 0 H CYS A 5 1.878 -4.619 0.125 1.00 0.16 H new ATOM 0 HA CYS A 5 0.126 -3.615 2.194 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.334 -2.965 -0.045 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.232 -4.613 -0.634 1.00 0.25 H new ATOM 90 N THR A 6 -0.612 -5.710 3.263 1.00 0.37 N ATOM 91 CA THR A 6 -1.024 -6.928 3.937 1.00 0.52 C ATOM 92 C THR A 6 -2.538 -7.112 3.884 1.00 0.45 C ATOM 93 O THR A 6 -3.119 -7.825 4.704 1.00 0.57 O ATOM 94 CB THR A 6 -0.538 -6.926 5.400 1.00 0.76 C ATOM 95 OG1 THR A 6 -0.944 -5.717 6.061 1.00 1.70 O ATOM 96 CG2 THR A 6 0.975 -7.047 5.457 1.00 1.00 C ATOM 0 H THR A 6 -0.673 -4.868 3.836 1.00 0.37 H new ATOM 0 HA THR A 6 -0.566 -7.767 3.413 1.00 0.52 H new ATOM 0 HB THR A 6 -0.985 -7.781 5.907 1.00 0.76 H new ATOM 0 HG1 THR A 6 -0.630 -5.730 6.989 1.00 1.70 H new ATOM 0 HG21 THR A 6 1.301 -7.044 6.497 1.00 1.00 H new ATOM 0 HG22 THR A 6 1.284 -7.979 4.983 1.00 1.00 H new ATOM 0 HG23 THR A 6 1.427 -6.205 4.932 1.00 1.00 H new ATOM 104 N TRP A 7 -3.174 -6.478 2.907 1.00 0.34 N ATOM 105 CA TRP A 7 -4.614 -6.575 2.745 1.00 0.42 C ATOM 106 C TRP A 7 -4.965 -7.772 1.864 1.00 0.51 C ATOM 107 O TRP A 7 -4.411 -7.921 0.773 1.00 0.54 O ATOM 108 CB TRP A 7 -5.161 -5.286 2.124 1.00 0.47 C ATOM 109 CG TRP A 7 -6.658 -5.214 2.102 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.456 -4.592 3.015 1.00 0.82 C ATOM 111 CD2 TRP A 7 -7.537 -5.785 1.125 1.00 0.83 C ATOM 112 NE1 TRP A 7 -8.773 -4.737 2.667 1.00 1.02 N ATOM 113 CE2 TRP A 7 -8.850 -5.466 1.510 1.00 1.02 C ATOM 114 CE3 TRP A 7 -7.339 -6.534 -0.039 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -9.959 -5.870 0.772 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -8.438 -6.933 -0.768 1.00 1.12 C ATOM 117 CH2 TRP A 7 -9.734 -6.600 -0.362 1.00 1.26 C ATOM 0 H TRP A 7 -2.711 -5.890 2.214 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.069 -6.715 3.725 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -4.773 -4.433 2.680 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -4.787 -5.198 1.104 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -7.102 -4.062 3.886 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.568 -4.363 3.186 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -6.342 -6.795 -0.361 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -10.961 -5.616 1.084 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -8.296 -7.513 -1.668 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -10.575 -6.926 -0.956 1.00 1.26 H new HETATM 128 N DPR A 8 -5.878 -8.641 2.337 1.00 0.61 N HETATM 129 CA DPR A 8 -6.365 -9.800 1.573 1.00 0.73 C HETATM 130 CB DPR A 8 -7.089 -10.633 2.625 1.00 0.85 C HETATM 131 CG DPR A 8 -7.564 -9.636 3.624 1.00 0.81 C HETATM 132 CD DPR A 8 -6.515 -8.557 3.665 1.00 0.64 C HETATM 133 C DPR A 8 -5.234 -10.602 0.930 1.00 0.75 C HETATM 134 O DPR A 8 -4.284 -11.012 1.602 1.00 0.81 O HETATM 0 HG3 DPR A 8 -8.533 -9.227 3.337 1.00 0.81 H new HETATM 0 HG2 DPR A 8 -7.690 -10.095 4.604 1.00 0.81 H new HETATM 0 HD3 DPR A 8 -5.796 -8.727 4.466 1.00 0.64 H new HETATM 0 HD2 DPR A 8 -6.956 -7.575 3.836 1.00 0.64 H new HETATM 0 HB3 DPR A 8 -7.921 -11.187 2.190 1.00 0.85 H new HETATM 0 HB2 DPR A 8 -6.422 -11.365 3.080 1.00 0.85 H new HETATM 0 HA DPR A 8 -6.997 -9.500 0.737 1.00 0.73 H new ATOM 142 N GLY A 9 -5.344 -10.815 -0.374 1.00 0.77 N ATOM 143 CA GLY A 9 -4.285 -11.471 -1.116 1.00 0.83 C ATOM 144 C GLY A 9 -3.538 -10.476 -1.973 1.00 0.70 C ATOM 145 O GLY A 9 -2.824 -10.842 -2.906 1.00 0.78 O ATOM 0 H GLY A 9 -6.152 -10.544 -0.934 1.00 0.77 H new ATOM 0 HA2 GLY A 9 -3.594 -11.953 -0.424 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -4.707 -12.256 -1.744 1.00 0.83 H new ATOM 149 N CYS A 10 -3.720 -9.206 -1.649 1.00 0.55 N ATOM 150 CA CYS A 10 -3.098 -8.118 -2.378 1.00 0.44 C ATOM 151 C CYS A 10 -1.679 -7.879 -1.862 1.00 0.48 C ATOM 152 O CYS A 10 -1.389 -6.850 -1.253 1.00 0.94 O ATOM 153 CB CYS A 10 -3.957 -6.861 -2.219 1.00 0.34 C ATOM 154 SG CYS A 10 -3.308 -5.388 -3.032 1.00 0.33 S ATOM 0 H CYS A 10 -4.305 -8.902 -0.871 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.029 -8.372 -3.436 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -4.952 -7.067 -2.613 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.073 -6.650 -1.156 1.00 0.34 H new ATOM 159 N GLY A 11 -0.803 -8.846 -2.100 1.00 0.40 N ATOM 160 CA GLY A 11 0.568 -8.745 -1.640 1.00 0.34 C ATOM 161 C GLY A 11 1.432 -7.904 -2.558 1.00 0.30 C ATOM 162 O GLY A 11 2.420 -8.390 -3.113 1.00 0.43 O ATOM 0 H GLY A 11 -1.020 -9.704 -2.607 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.580 -8.313 -0.639 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.995 -9.745 -1.561 1.00 0.34 H new ATOM 166 N LYS A 12 1.049 -6.651 -2.736 1.00 0.25 N ATOM 167 CA LYS A 12 1.827 -5.725 -3.541 1.00 0.25 C ATOM 168 C LYS A 12 2.931 -5.099 -2.699 1.00 0.19 C ATOM 169 O LYS A 12 2.715 -4.745 -1.538 1.00 0.20 O ATOM 170 CB LYS A 12 0.928 -4.640 -4.144 1.00 0.32 C ATOM 171 CG LYS A 12 1.669 -3.697 -5.076 1.00 0.37 C ATOM 172 CD LYS A 12 0.712 -2.859 -5.906 1.00 0.63 C ATOM 173 CE LYS A 12 1.451 -2.053 -6.963 1.00 0.95 C ATOM 174 NZ LYS A 12 2.267 -2.922 -7.854 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.202 -6.251 -2.333 1.00 0.25 H new ATOM 0 HA LYS A 12 2.284 -6.279 -4.361 1.00 0.25 H new ATOM 0 HB2 LYS A 12 0.114 -5.115 -4.691 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.476 -4.062 -3.338 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.314 -3.041 -4.492 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.316 -4.273 -5.738 1.00 0.37 H new ATOM 0 HD2 LYS A 12 -0.019 -3.509 -6.387 1.00 0.63 H new ATOM 0 HD3 LYS A 12 0.158 -2.184 -5.254 1.00 0.63 H new ATOM 0 HE2 LYS A 12 0.732 -1.493 -7.561 1.00 0.95 H new ATOM 0 HE3 LYS A 12 2.098 -1.323 -6.476 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 2.533 -2.391 -8.708 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 3.127 -3.223 -7.352 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 1.713 -3.759 -8.125 1.00 1.57 H new ATOM 188 N ARG A 13 4.111 -4.972 -3.288 1.00 0.19 N ATOM 189 CA ARG A 13 5.266 -4.451 -2.577 1.00 0.17 C ATOM 190 C ARG A 13 5.639 -3.060 -3.074 1.00 0.14 C ATOM 191 O ARG A 13 5.502 -2.749 -4.256 1.00 0.22 O ATOM 192 CB ARG A 13 6.450 -5.405 -2.717 1.00 0.25 C ATOM 193 CG ARG A 13 6.224 -6.741 -2.030 1.00 0.35 C ATOM 194 CD ARG A 13 7.428 -7.658 -2.179 1.00 0.46 C ATOM 195 NE ARG A 13 7.655 -8.048 -3.568 1.00 1.40 N ATOM 196 CZ ARG A 13 8.808 -8.529 -4.026 1.00 1.98 C ATOM 197 NH1 ARG A 13 9.848 -8.674 -3.209 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 8.920 -8.871 -5.300 1.00 3.11 N ATOM 0 H ARG A 13 4.293 -5.224 -4.260 1.00 0.19 H new ATOM 0 HA ARG A 13 5.004 -4.369 -1.522 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.648 -5.576 -3.775 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.340 -4.934 -2.299 1.00 0.25 H new ATOM 0 HG2 ARG A 13 6.020 -6.577 -0.972 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.343 -7.224 -2.453 1.00 0.35 H new ATOM 0 HD2 ARG A 13 8.315 -7.155 -1.795 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.280 -8.551 -1.572 1.00 0.46 H new ATOM 0 HE ARG A 13 6.883 -7.945 -4.227 1.00 1.40 H new ATOM 0 HH11 ARG A 13 9.764 -8.416 -2.226 1.00 1.93 H new ATOM 0 HH12 ARG A 13 10.729 -9.043 -3.566 1.00 1.93 H new ATOM 0 HH21 ARG A 13 8.123 -8.766 -5.928 1.00 3.11 H new ATOM 0 HH22 ARG A 13 9.803 -9.240 -5.653 1.00 3.11 H new ATOM 212 N PHE A 14 6.097 -2.230 -2.151 1.00 0.13 N ATOM 213 CA PHE A 14 6.463 -0.853 -2.440 1.00 0.15 C ATOM 214 C PHE A 14 7.839 -0.562 -1.862 1.00 0.18 C ATOM 215 O PHE A 14 8.472 -1.443 -1.277 1.00 0.32 O ATOM 216 CB PHE A 14 5.436 0.102 -1.825 1.00 0.20 C ATOM 217 CG PHE A 14 4.036 -0.174 -2.273 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.256 -1.110 -1.614 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.508 0.485 -3.366 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.975 -1.382 -2.039 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.225 0.220 -3.794 1.00 0.27 C ATOM 222 CZ PHE A 14 1.459 -0.716 -3.130 1.00 0.29 C ATOM 0 H PHE A 14 6.226 -2.494 -1.174 1.00 0.13 H new ATOM 0 HA PHE A 14 6.482 -0.707 -3.520 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.485 0.028 -0.739 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.699 1.127 -2.087 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.657 -1.632 -0.758 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.106 1.215 -3.890 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.376 -2.115 -1.519 1.00 0.29 H new ATOM 0 HE2 PHE A 14 1.820 0.744 -4.647 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.454 -0.927 -3.465 1.00 0.29 H new ATOM 232 N THR A 15 8.300 0.662 -2.031 1.00 0.14 N ATOM 233 CA THR A 15 9.570 1.083 -1.469 1.00 0.17 C ATOM 234 C THR A 15 9.390 2.329 -0.611 1.00 0.17 C ATOM 235 O THR A 15 10.346 2.846 -0.034 1.00 0.32 O ATOM 236 CB THR A 15 10.609 1.352 -2.578 1.00 0.27 C ATOM 237 OG1 THR A 15 10.032 2.175 -3.603 1.00 1.05 O ATOM 238 CG2 THR A 15 11.110 0.050 -3.190 1.00 1.06 C ATOM 0 H THR A 15 7.811 1.387 -2.556 1.00 0.14 H new ATOM 0 HA THR A 15 9.940 0.272 -0.842 1.00 0.17 H new ATOM 0 HB THR A 15 11.456 1.869 -2.127 1.00 0.27 H new ATOM 0 HG1 THR A 15 10.698 2.342 -4.302 1.00 1.05 H new ATOM 0 HG21 THR A 15 11.841 0.271 -3.968 1.00 1.06 H new ATOM 0 HG22 THR A 15 11.577 -0.560 -2.416 1.00 1.06 H new ATOM 0 HG23 THR A 15 10.271 -0.494 -3.624 1.00 1.06 H new ATOM 246 N ARG A 16 8.153 2.809 -0.531 1.00 0.16 N ATOM 247 CA ARG A 16 7.835 3.984 0.263 1.00 0.19 C ATOM 248 C ARG A 16 6.542 3.759 1.042 1.00 0.12 C ATOM 249 O ARG A 16 5.549 3.268 0.496 1.00 0.13 O ATOM 250 CB ARG A 16 7.691 5.210 -0.641 1.00 0.34 C ATOM 251 CG ARG A 16 8.945 5.530 -1.432 1.00 0.50 C ATOM 252 CD ARG A 16 8.735 6.717 -2.350 1.00 0.95 C ATOM 253 NE ARG A 16 9.922 7.002 -3.151 1.00 1.65 N ATOM 254 CZ ARG A 16 9.956 7.895 -4.138 1.00 2.28 C ATOM 255 NH1 ARG A 16 8.866 8.587 -4.452 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 11.080 8.090 -4.815 1.00 3.20 N ATOM 0 H ARG A 16 7.352 2.397 -1.010 1.00 0.16 H new ATOM 0 HA ARG A 16 8.648 4.158 0.968 1.00 0.19 H new ATOM 0 HB2 ARG A 16 6.866 5.045 -1.334 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.427 6.073 -0.030 1.00 0.34 H new ATOM 0 HG2 ARG A 16 9.765 5.740 -0.746 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.237 4.660 -2.021 1.00 0.50 H new ATOM 0 HD2 ARG A 16 7.890 6.521 -3.010 1.00 0.95 H new ATOM 0 HD3 ARG A 16 8.478 7.594 -1.756 1.00 0.95 H new ATOM 0 HE ARG A 16 10.777 6.486 -2.942 1.00 1.65 H new ATOM 0 HH11 ARG A 16 7.999 8.435 -3.936 1.00 2.39 H new ATOM 0 HH12 ARG A 16 8.896 9.270 -5.209 1.00 2.39 H new ATOM 0 HH21 ARG A 16 11.917 7.556 -4.579 1.00 3.20 H new ATOM 0 HH22 ARG A 16 11.108 8.774 -5.571 1.00 3.20 H new ATOM 270 N SER A 17 6.561 4.128 2.319 1.00 0.13 N ATOM 271 CA SER A 17 5.428 3.900 3.203 1.00 0.14 C ATOM 272 C SER A 17 4.268 4.810 2.819 1.00 0.13 C ATOM 273 O SER A 17 3.105 4.470 3.024 1.00 0.18 O ATOM 274 CB SER A 17 5.839 4.146 4.658 1.00 0.23 C ATOM 275 OG SER A 17 4.857 3.666 5.566 1.00 1.25 O ATOM 0 H SER A 17 7.354 4.589 2.765 1.00 0.13 H new ATOM 0 HA SER A 17 5.105 2.864 3.101 1.00 0.14 H new ATOM 0 HB2 SER A 17 6.791 3.653 4.856 1.00 0.23 H new ATOM 0 HB3 SER A 17 5.993 5.213 4.818 1.00 0.23 H new ATOM 0 HG SER A 17 5.150 3.837 6.485 1.00 1.25 H new ATOM 281 N ASP A 18 4.592 5.964 2.247 1.00 0.15 N ATOM 282 CA ASP A 18 3.574 6.903 1.793 1.00 0.23 C ATOM 283 C ASP A 18 2.875 6.372 0.545 1.00 0.19 C ATOM 284 O ASP A 18 1.688 6.621 0.335 1.00 0.21 O ATOM 285 CB ASP A 18 4.181 8.285 1.528 1.00 0.38 C ATOM 286 CG ASP A 18 5.258 8.271 0.463 1.00 1.26 C ATOM 287 OD1 ASP A 18 4.997 8.755 -0.659 1.00 1.91 O ATOM 288 OD2 ASP A 18 6.361 7.757 0.734 1.00 2.04 O1- ATOM 0 H ASP A 18 5.551 6.271 2.087 1.00 0.15 H new ATOM 0 HA ASP A 18 2.832 7.008 2.585 1.00 0.23 H new ATOM 0 HB2 ASP A 18 3.389 8.970 1.225 1.00 0.38 H new ATOM 0 HB3 ASP A 18 4.602 8.674 2.455 1.00 0.38 H new ATOM 293 N GLU A 19 3.610 5.621 -0.267 1.00 0.18 N ATOM 294 CA GLU A 19 3.033 4.966 -1.432 1.00 0.20 C ATOM 295 C GLU A 19 2.131 3.827 -1.002 1.00 0.12 C ATOM 296 O GLU A 19 1.086 3.589 -1.606 1.00 0.14 O ATOM 297 CB GLU A 19 4.124 4.448 -2.363 1.00 0.29 C ATOM 298 CG GLU A 19 4.776 5.544 -3.185 1.00 0.49 C ATOM 299 CD GLU A 19 3.815 6.165 -4.178 1.00 1.62 C ATOM 300 OE1 GLU A 19 3.184 7.192 -3.851 1.00 2.45 O ATOM 301 OE2 GLU A 19 3.683 5.625 -5.297 1.00 2.12 O1- ATOM 0 H GLU A 19 4.608 5.451 -0.139 1.00 0.18 H new ATOM 0 HA GLU A 19 2.440 5.702 -1.975 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.888 3.943 -1.772 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.697 3.704 -3.035 1.00 0.29 H new ATOM 0 HG2 GLU A 19 5.157 6.318 -2.518 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.633 5.134 -3.719 1.00 0.49 H new ATOM 308 N LEU A 20 2.545 3.126 0.044 1.00 0.11 N ATOM 309 CA LEU A 20 1.720 2.086 0.634 1.00 0.12 C ATOM 310 C LEU A 20 0.432 2.686 1.194 1.00 0.11 C ATOM 311 O LEU A 20 -0.651 2.141 0.994 1.00 0.14 O ATOM 312 CB LEU A 20 2.492 1.347 1.730 1.00 0.15 C ATOM 313 CG LEU A 20 1.682 0.311 2.513 1.00 0.18 C ATOM 314 CD1 LEU A 20 1.156 -0.771 1.586 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.525 -0.304 3.621 1.00 0.22 C ATOM 0 H LEU A 20 3.447 3.260 0.500 1.00 0.11 H new ATOM 0 HA LEU A 20 1.457 1.368 -0.142 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.348 0.848 1.276 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.887 2.081 2.432 1.00 0.15 H new ATOM 0 HG LEU A 20 0.831 0.819 2.968 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.583 -1.497 2.163 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.514 -0.321 0.829 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.993 -1.272 1.100 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.931 -1.038 4.166 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.396 -0.793 3.186 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.852 0.478 4.306 1.00 0.22 H new ATOM 327 N GLN A 21 0.554 3.821 1.882 1.00 0.12 N ATOM 328 CA GLN A 21 -0.611 4.530 2.408 1.00 0.15 C ATOM 329 C GLN A 21 -1.542 4.956 1.276 1.00 0.13 C ATOM 330 O GLN A 21 -2.760 4.748 1.343 1.00 0.14 O ATOM 331 CB GLN A 21 -0.183 5.756 3.218 1.00 0.19 C ATOM 332 CG GLN A 21 0.433 5.421 4.568 1.00 0.24 C ATOM 333 CD GLN A 21 0.821 6.661 5.351 1.00 0.30 C ATOM 334 OE1 GLN A 21 1.190 7.687 4.778 1.00 1.10 O ATOM 335 NE2 GLN A 21 0.731 6.581 6.668 1.00 1.20 N ATOM 0 H GLN A 21 1.447 4.268 2.088 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.147 3.846 3.066 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.536 6.331 2.635 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -1.051 6.396 3.375 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.275 4.833 5.152 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.315 4.799 4.417 1.00 0.24 H new ATOM 0 HE21 GLN A 21 0.421 5.714 7.106 1.00 1.20 H new ATOM 0 HE22 GLN A 21 0.971 7.387 7.245 1.00 1.20 H new ATOM 344 N ARG A 22 -0.959 5.545 0.236 1.00 0.13 N ATOM 345 CA ARG A 22 -1.715 5.958 -0.937 1.00 0.15 C ATOM 346 C ARG A 22 -2.422 4.757 -1.552 1.00 0.13 C ATOM 347 O ARG A 22 -3.605 4.817 -1.886 1.00 0.17 O ATOM 348 CB ARG A 22 -0.793 6.617 -1.968 1.00 0.24 C ATOM 349 CG ARG A 22 -1.525 7.123 -3.199 1.00 0.88 C ATOM 350 CD ARG A 22 -0.605 7.901 -4.132 1.00 1.15 C ATOM 351 NE ARG A 22 0.414 7.057 -4.758 1.00 2.03 N ATOM 352 CZ ARG A 22 0.330 6.596 -6.009 1.00 2.63 C ATOM 353 NH1 ARG A 22 -0.754 6.830 -6.740 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 1.332 5.901 -6.528 1.00 3.55 N ATOM 0 H ARG A 22 0.039 5.747 0.184 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.463 6.689 -0.629 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.271 7.450 -1.497 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.033 5.899 -2.276 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -1.956 6.279 -3.737 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -2.353 7.762 -2.891 1.00 0.88 H new ATOM 0 HD2 ARG A 22 -1.202 8.378 -4.909 1.00 1.15 H new ATOM 0 HD3 ARG A 22 -0.116 8.698 -3.571 1.00 1.15 H new ATOM 0 HE ARG A 22 1.235 6.806 -4.207 1.00 2.03 H new ATOM 0 HH11 ARG A 22 -1.529 7.365 -6.347 1.00 2.75 H new ATOM 0 HH12 ARG A 22 -0.812 6.475 -7.695 1.00 2.75 H new ATOM 0 HH21 ARG A 22 2.167 5.718 -5.972 1.00 3.55 H new ATOM 0 HH22 ARG A 22 1.268 5.549 -7.483 1.00 3.55 H new ATOM 368 N HIS A 23 -1.689 3.659 -1.672 1.00 0.11 N ATOM 369 CA HIS A 23 -2.235 2.419 -2.195 1.00 0.11 C ATOM 370 C HIS A 23 -3.410 1.943 -1.341 1.00 0.10 C ATOM 371 O HIS A 23 -4.461 1.585 -1.871 1.00 0.11 O ATOM 372 CB HIS A 23 -1.140 1.347 -2.251 1.00 0.15 C ATOM 373 CG HIS A 23 -1.658 -0.034 -2.500 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.739 -0.633 -3.753 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.164 -0.930 -1.621 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.295 -1.845 -3.589 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.558 -2.039 -2.325 1.00 0.16 N ATOM 0 H HIS A 23 -0.705 3.604 -1.411 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.603 2.598 -3.205 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.431 1.606 -3.037 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.589 1.354 -1.310 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.432 -0.226 -4.636 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.244 -0.795 -0.552 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.494 -2.551 -4.382 1.00 0.17 H new ATOM 385 N LYS A 24 -3.228 1.956 -0.024 1.00 0.12 N ATOM 386 CA LYS A 24 -4.253 1.499 0.909 1.00 0.17 C ATOM 387 C LYS A 24 -5.567 2.240 0.713 1.00 0.16 C ATOM 388 O LYS A 24 -6.633 1.708 1.023 1.00 0.20 O ATOM 389 CB LYS A 24 -3.789 1.665 2.358 1.00 0.25 C ATOM 390 CG LYS A 24 -2.739 0.655 2.796 1.00 0.80 C ATOM 391 CD LYS A 24 -3.266 -0.768 2.715 1.00 1.05 C ATOM 392 CE LYS A 24 -2.297 -1.758 3.342 1.00 1.87 C ATOM 393 NZ LYS A 24 -2.105 -1.502 4.794 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.372 2.281 0.425 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.418 0.442 0.701 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -3.386 2.670 2.486 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -4.654 1.582 3.016 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -1.854 0.753 2.167 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -2.429 0.871 3.818 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -4.229 -0.830 3.221 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -3.437 -1.035 1.672 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -2.670 -2.772 3.198 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -1.335 -1.697 2.832 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -2.232 -2.389 5.323 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -1.146 -1.136 4.958 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -2.803 -0.802 5.118 1.00 2.20 H new ATOM 407 N ARG A 25 -5.490 3.455 0.182 1.00 0.16 N ATOM 408 CA ARG A 25 -6.680 4.264 -0.060 1.00 0.21 C ATOM 409 C ARG A 25 -7.639 3.589 -1.046 1.00 0.14 C ATOM 410 O ARG A 25 -8.819 3.936 -1.103 1.00 0.20 O ATOM 411 CB ARG A 25 -6.289 5.649 -0.576 1.00 0.35 C ATOM 412 CG ARG A 25 -5.520 6.477 0.439 1.00 0.48 C ATOM 413 CD ARG A 25 -5.213 7.874 -0.089 1.00 0.65 C ATOM 414 NE ARG A 25 -6.431 8.619 -0.402 1.00 1.61 N ATOM 415 CZ ARG A 25 -6.501 9.948 -0.468 1.00 2.01 C ATOM 416 NH1 ARG A 25 -5.437 10.691 -0.203 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -7.646 10.533 -0.792 1.00 3.16 N ATOM 0 H ARG A 25 -4.615 3.903 -0.090 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.200 4.368 0.892 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.683 5.536 -1.475 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.191 6.189 -0.865 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -6.099 6.555 1.359 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.588 5.970 0.691 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.632 8.423 0.653 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -4.595 7.796 -0.984 1.00 0.65 H new ATOM 0 HE ARG A 25 -7.283 8.087 -0.582 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -4.556 10.246 0.054 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -5.499 11.708 -0.256 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -8.470 9.966 -0.990 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -7.702 11.550 -0.843 1.00 3.16 H new ATOM 431 N THR A 26 -7.137 2.629 -1.819 1.00 0.12 N ATOM 432 CA THR A 26 -7.984 1.889 -2.745 1.00 0.19 C ATOM 433 C THR A 26 -8.823 0.853 -2.003 1.00 0.21 C ATOM 434 O THR A 26 -9.940 0.528 -2.415 1.00 0.30 O ATOM 435 CB THR A 26 -7.163 1.190 -3.852 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.212 0.283 -3.278 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.438 2.212 -4.715 1.00 0.35 C ATOM 0 H THR A 26 -6.156 2.348 -1.822 1.00 0.12 H new ATOM 0 HA THR A 26 -8.642 2.618 -3.219 1.00 0.19 H new ATOM 0 HB THR A 26 -7.857 0.629 -4.479 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.377 0.760 -3.090 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.867 1.697 -5.487 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.166 2.874 -5.183 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.761 2.798 -4.094 1.00 0.35 H new ATOM 445 N HIS A 27 -8.283 0.336 -0.903 1.00 0.19 N ATOM 446 CA HIS A 27 -9.009 -0.617 -0.073 1.00 0.26 C ATOM 447 C HIS A 27 -9.881 0.130 0.925 1.00 0.32 C ATOM 448 O HIS A 27 -11.040 -0.223 1.153 1.00 0.43 O ATOM 449 CB HIS A 27 -8.049 -1.539 0.688 1.00 0.26 C ATOM 450 CG HIS A 27 -7.098 -2.307 -0.177 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.484 -3.187 -1.184 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.740 -2.336 -0.155 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.365 -3.710 -1.723 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.315 -3.215 -1.125 1.00 0.22 N ATOM 0 H HIS A 27 -7.347 0.561 -0.567 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.629 -1.228 -0.729 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.473 -0.939 1.393 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.635 -2.246 1.275 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.442 -3.398 -1.464 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.104 -1.768 0.508 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.340 -4.430 -2.528 1.00 0.25 H new ATOM 462 N THR A 28 -9.310 1.173 1.509 1.00 0.39 N ATOM 463 CA THR A 28 -9.990 1.966 2.515 1.00 0.53 C ATOM 464 C THR A 28 -10.463 3.292 1.925 1.00 1.47 C ATOM 465 O THR A 28 -9.942 4.364 2.248 1.00 2.16 O ATOM 466 CB THR A 28 -9.077 2.221 3.735 1.00 1.31 C ATOM 467 OG1 THR A 28 -7.792 2.709 3.311 1.00 2.16 O ATOM 468 CG2 THR A 28 -8.894 0.948 4.551 1.00 1.79 C ATOM 0 H THR A 28 -8.364 1.491 1.298 1.00 0.39 H new ATOM 0 HA THR A 28 -10.859 1.401 2.852 1.00 0.53 H new ATOM 0 HB THR A 28 -9.558 2.974 4.359 1.00 1.31 H new ATOM 0 HG1 THR A 28 -7.459 2.156 2.574 1.00 2.16 H new ATOM 0 HG21 THR A 28 -8.248 1.153 5.404 1.00 1.79 H new ATOM 0 HG22 THR A 28 -9.864 0.601 4.906 1.00 1.79 H new ATOM 0 HG23 THR A 28 -8.439 0.178 3.927 1.00 1.79 H new ATOM 476 N GLY A 29 -11.449 3.209 1.043 1.00 2.08 N ATOM 477 CA GLY A 29 -11.977 4.395 0.412 1.00 3.18 C ATOM 478 C GLY A 29 -12.951 5.124 1.306 1.00 3.85 C ATOM 479 O GLY A 29 -13.135 6.337 1.182 1.00 4.55 O ATOM 0 H GLY A 29 -11.892 2.337 0.754 1.00 2.08 H new ATOM 0 HA2 GLY A 29 -11.156 5.062 0.150 1.00 3.18 H new ATOM 0 HA3 GLY A 29 -12.474 4.120 -0.518 1.00 3.18 H new ATOM 483 N GLU A 30 -13.561 4.385 2.216 1.00 4.09 N ATOM 484 CA GLU A 30 -14.542 4.953 3.127 1.00 5.05 C ATOM 485 C GLU A 30 -13.877 5.931 4.090 1.00 5.25 C ATOM 486 O GLU A 30 -14.270 7.093 4.179 1.00 6.02 O ATOM 487 CB GLU A 30 -15.257 3.850 3.913 1.00 5.70 C ATOM 488 CG GLU A 30 -16.440 4.357 4.715 1.00 6.61 C ATOM 489 CD GLU A 30 -17.490 4.995 3.833 1.00 7.39 C ATOM 490 OE1 GLU A 30 -18.331 4.259 3.278 1.00 8.01 O ATOM 491 OE2 GLU A 30 -17.474 6.232 3.681 1.00 7.59 O1- ATOM 0 H GLU A 30 -13.394 3.387 2.345 1.00 4.09 H new ATOM 0 HA GLU A 30 -15.280 5.491 2.533 1.00 5.05 H new ATOM 0 HB2 GLU A 30 -15.599 3.082 3.219 1.00 5.70 H new ATOM 0 HB3 GLU A 30 -14.546 3.375 4.588 1.00 5.70 H new ATOM 0 HG2 GLU A 30 -16.885 3.530 5.268 1.00 6.61 H new ATOM 0 HG3 GLU A 30 -16.095 5.083 5.451 1.00 6.61 H new ATOM 498 N LYS A 31 -12.865 5.459 4.799 1.00 4.92 N ATOM 499 CA LYS A 31 -12.159 6.286 5.764 1.00 5.57 C ATOM 500 C LYS A 31 -10.755 6.592 5.269 1.00 5.77 C ATOM 501 O LYS A 31 -9.796 5.892 5.597 1.00 5.91 O ATOM 502 CB LYS A 31 -12.096 5.592 7.126 1.00 5.76 C ATOM 503 CG LYS A 31 -13.457 5.197 7.679 1.00 6.19 C ATOM 504 CD LYS A 31 -14.368 6.402 7.845 1.00 6.83 C ATOM 505 CE LYS A 31 -15.731 5.993 8.377 1.00 7.38 C ATOM 506 NZ LYS A 31 -16.647 7.155 8.508 1.00 8.09 N1+ ATOM 0 H LYS A 31 -12.513 4.505 4.724 1.00 4.92 H new ATOM 0 HA LYS A 31 -12.706 7.222 5.877 1.00 5.57 H new ATOM 0 HB2 LYS A 31 -11.477 4.699 7.040 1.00 5.76 H new ATOM 0 HB3 LYS A 31 -11.603 6.254 7.838 1.00 5.76 H new ATOM 0 HG2 LYS A 31 -13.926 4.476 7.010 1.00 6.19 H new ATOM 0 HG3 LYS A 31 -13.329 4.702 8.642 1.00 6.19 H new ATOM 0 HD2 LYS A 31 -13.908 7.117 8.527 1.00 6.83 H new ATOM 0 HD3 LYS A 31 -14.486 6.907 6.886 1.00 6.83 H new ATOM 0 HE2 LYS A 31 -16.175 5.255 7.709 1.00 7.38 H new ATOM 0 HE3 LYS A 31 -15.612 5.513 9.348 1.00 7.38 H new ATOM 0 HZ1 LYS A 31 -17.566 6.833 8.874 1.00 8.09 H new ATOM 0 HZ2 LYS A 31 -16.236 7.848 9.165 1.00 8.09 H new ATOM 0 HZ3 LYS A 31 -16.781 7.598 7.577 1.00 8.09 H new HETATM 520 N NH2 A 32 -10.640 7.631 4.465 1.00 6.20 N TER 523 NH2 A 32 HETATM 524 ZN ZN A 101 -3.410 -3.652 -1.535 1.00 0.21 ZN