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+ -174:sc= 0 (180deg=-0.0215) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.68) USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= -0.0375 (180deg=-0.307) USER MOD Single : A 26 THR OG1 : rot -65:sc= 1.18 USER MOD Single : A 28 THR OG1 : rot 74:sc= 0.309 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.850 -1.878 5.382 1.00 1.54 N ATOM 2 CA ARG A 1 12.488 -2.428 5.571 1.00 1.34 C ATOM 3 C ARG A 1 11.651 -2.248 4.312 1.00 1.09 C ATOM 4 O ARG A 1 11.387 -1.122 3.896 1.00 1.12 O ATOM 5 CB ARG A 1 11.781 -1.732 6.733 1.00 1.63 C ATOM 6 CG ARG A 1 12.382 -2.020 8.095 1.00 1.96 C ATOM 7 CD ARG A 1 11.619 -1.285 9.182 1.00 2.20 C ATOM 8 NE ARG A 1 12.081 -1.632 10.521 1.00 2.98 N ATOM 9 CZ ARG A 1 11.538 -1.149 11.636 1.00 3.58 C ATOM 10 NH1 ARG A 1 10.550 -0.263 11.566 1.00 3.70 N1+ ATOM 11 NH2 ARG A 1 11.987 -1.543 12.819 1.00 4.45 N ATOM 0 H1 ARG A 1 14.433 -2.102 6.214 1.00 1.54 H new ATOM 0 H2 ARG A 1 14.280 -2.300 4.534 1.00 1.54 H new ATOM 0 H3 ARG A 1 13.795 -0.846 5.265 1.00 1.54 H new ATOM 0 HA ARG A 1 12.592 -3.491 5.789 1.00 1.34 H new ATOM 0 HB2 ARG A 1 11.800 -0.656 6.561 1.00 1.63 H new ATOM 0 HB3 ARG A 1 10.734 -2.036 6.740 1.00 1.63 H new ATOM 0 HG2 ARG A 1 12.359 -3.092 8.289 1.00 1.96 H new ATOM 0 HG3 ARG A 1 13.429 -1.716 8.108 1.00 1.96 H new ATOM 0 HD2 ARG A 1 11.724 -0.210 9.032 1.00 2.20 H new ATOM 0 HD3 ARG A 1 10.557 -1.516 9.096 1.00 2.20 H new ATOM 0 HE ARG A 1 12.863 -2.281 10.608 1.00 2.98 H new ATOM 0 HH11 ARG A 1 10.207 0.048 10.657 1.00 3.70 H new ATOM 0 HH12 ARG A 1 10.135 0.106 12.421 1.00 3.70 H new ATOM 0 HH21 ARG A 1 12.750 -2.218 12.876 1.00 4.45 H new ATOM 0 HH22 ARG A 1 11.570 -1.172 13.672 1.00 4.45 H new ATOM 27 N PRO A 2 11.229 -3.351 3.683 1.00 0.92 N ATOM 28 CA PRO A 2 10.338 -3.294 2.532 1.00 0.80 C ATOM 29 C PRO A 2 8.886 -3.103 2.960 1.00 0.68 C ATOM 30 O PRO A 2 8.501 -3.479 4.072 1.00 1.00 O ATOM 31 CB PRO A 2 10.537 -4.660 1.876 1.00 0.93 C ATOM 32 CG PRO A 2 10.866 -5.574 3.007 1.00 0.95 C ATOM 33 CD PRO A 2 11.592 -4.737 4.035 1.00 0.99 C ATOM 0 HA PRO A 2 10.555 -2.458 1.868 1.00 0.80 H new ATOM 0 HB2 PRO A 2 9.637 -4.984 1.353 1.00 0.93 H new ATOM 0 HB3 PRO A 2 11.341 -4.634 1.140 1.00 0.93 H new ATOM 0 HG2 PRO A 2 9.961 -6.010 3.430 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.490 -6.401 2.669 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.278 -4.987 5.048 1.00 0.99 H new ATOM 0 HD3 PRO A 2 12.670 -4.892 3.988 1.00 0.99 H new ATOM 41 N PHE A 3 8.089 -2.505 2.090 1.00 0.35 N ATOM 42 CA PHE A 3 6.677 -2.294 2.367 1.00 0.28 C ATOM 43 C PHE A 3 5.844 -3.257 1.542 1.00 0.33 C ATOM 44 O PHE A 3 6.236 -3.629 0.438 1.00 0.66 O ATOM 45 CB PHE A 3 6.281 -0.849 2.062 1.00 0.20 C ATOM 46 CG PHE A 3 6.923 0.149 2.980 1.00 0.17 C ATOM 47 CD1 PHE A 3 8.115 0.767 2.637 1.00 0.20 C ATOM 48 CD2 PHE A 3 6.334 0.463 4.191 1.00 0.23 C ATOM 49 CE1 PHE A 3 8.705 1.682 3.487 1.00 0.23 C ATOM 50 CE2 PHE A 3 6.918 1.375 5.045 1.00 0.28 C ATOM 51 CZ PHE A 3 8.105 1.986 4.693 1.00 0.27 C ATOM 0 H PHE A 3 8.397 -2.156 1.182 1.00 0.35 H new ATOM 0 HA PHE A 3 6.492 -2.481 3.425 1.00 0.28 H new ATOM 0 HB2 PHE A 3 6.554 -0.614 1.033 1.00 0.20 H new ATOM 0 HB3 PHE A 3 5.198 -0.754 2.134 1.00 0.20 H new ATOM 0 HD1 PHE A 3 8.588 0.531 1.695 1.00 0.20 H new ATOM 0 HD2 PHE A 3 5.405 -0.012 4.472 1.00 0.23 H new ATOM 0 HE1 PHE A 3 9.633 2.159 3.209 1.00 0.23 H new ATOM 0 HE2 PHE A 3 6.447 1.611 5.988 1.00 0.28 H new ATOM 0 HZ PHE A 3 8.564 2.701 5.360 1.00 0.27 H new HETATM 61 N NLE A 4 4.711 -3.675 2.078 1.00 0.15 N HETATM 62 CA NLE A 4 3.847 -4.608 1.379 1.00 0.16 C HETATM 63 C NLE A 4 2.393 -4.401 1.773 1.00 0.17 C HETATM 64 O NLE A 4 2.082 -4.167 2.942 1.00 0.23 O HETATM 65 CB NLE A 4 4.272 -6.043 1.694 1.00 0.23 C HETATM 66 CG NLE A 4 3.435 -7.105 0.997 1.00 0.30 C HETATM 67 CD NLE A 4 3.889 -8.502 1.376 1.00 0.42 C HETATM 68 CE NLE A 4 3.006 -9.533 0.711 1.00 0.52 C HETATM 0 HG3 NLE A 4 2.386 -6.977 1.263 1.00 0.30 H new HETATM 0 HG2 NLE A 4 3.508 -6.977 -0.083 1.00 0.30 H new HETATM 0 HE3 NLE A 4 1.975 -9.392 1.035 1.00 0.52 H new HETATM 0 HE2 NLE A 4 3.065 -9.419 -0.371 1.00 0.52 H new HETATM 0 HE1 NLE A 4 3.340 -10.532 0.989 1.00 0.52 H new HETATM 0 HD3 NLE A 4 4.926 -8.650 1.074 1.00 0.42 H new HETATM 0 HD2 NLE A 4 3.852 -8.624 2.459 1.00 0.42 H new HETATM 0 HB3 NLE A 4 5.316 -6.173 1.408 1.00 0.23 H new HETATM 0 HB2 NLE A 4 4.215 -6.200 2.771 1.00 0.23 H new HETATM 0 HA NLE A 4 3.941 -4.428 0.308 1.00 0.16 H new HETATM 0 H NLE A 4 4.311 -3.001 2.731 1.00 0.15 H new ATOM 80 N CYS A 5 1.509 -4.464 0.789 1.00 0.16 N ATOM 81 CA CYS A 5 0.084 -4.432 1.046 1.00 0.19 C ATOM 82 C CYS A 5 -0.379 -5.794 1.548 1.00 0.26 C ATOM 83 O CYS A 5 -0.183 -6.815 0.886 1.00 0.38 O ATOM 84 CB CYS A 5 -0.687 -4.027 -0.211 1.00 0.25 C ATOM 85 SG CYS A 5 -2.470 -4.255 -0.069 1.00 0.26 S ATOM 0 H CYS A 5 1.758 -4.538 -0.197 1.00 0.16 H new ATOM 0 HA CYS A 5 -0.118 -3.685 1.814 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.480 -2.980 -0.433 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.321 -4.611 -1.056 1.00 0.25 H new ATOM 90 N THR A 6 -0.976 -5.806 2.728 1.00 0.37 N ATOM 91 CA THR A 6 -1.393 -7.048 3.351 1.00 0.52 C ATOM 92 C THR A 6 -2.900 -7.262 3.228 1.00 0.45 C ATOM 93 O THR A 6 -3.493 -8.029 3.985 1.00 0.57 O ATOM 94 CB THR A 6 -0.976 -7.077 4.832 1.00 0.76 C ATOM 95 OG1 THR A 6 -1.426 -5.887 5.497 1.00 1.70 O ATOM 96 CG2 THR A 6 0.537 -7.184 4.958 1.00 1.00 C ATOM 0 H THR A 6 -1.182 -4.969 3.273 1.00 0.37 H new ATOM 0 HA THR A 6 -0.894 -7.861 2.824 1.00 0.52 H new ATOM 0 HB THR A 6 -1.435 -7.948 5.299 1.00 0.76 H new ATOM 0 HG1 THR A 6 -1.157 -5.917 6.439 1.00 1.70 H new ATOM 0 HG21 THR A 6 0.814 -7.203 6.012 1.00 1.00 H new ATOM 0 HG22 THR A 6 0.878 -8.100 4.476 1.00 1.00 H new ATOM 0 HG23 THR A 6 1.004 -6.325 4.476 1.00 1.00 H new ATOM 104 N TRP A 7 -3.512 -6.583 2.268 1.00 0.34 N ATOM 105 CA TRP A 7 -4.940 -6.719 2.036 1.00 0.42 C ATOM 106 C TRP A 7 -5.201 -7.868 1.067 1.00 0.51 C ATOM 107 O TRP A 7 -4.630 -7.900 -0.025 1.00 0.54 O ATOM 108 CB TRP A 7 -5.517 -5.415 1.473 1.00 0.47 C ATOM 109 CG TRP A 7 -7.019 -5.410 1.383 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.890 -4.871 2.284 1.00 0.82 C ATOM 111 CD2 TRP A 7 -7.824 -5.973 0.337 1.00 0.83 C ATOM 112 NE1 TRP A 7 -9.183 -5.056 1.861 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.168 -5.731 0.671 1.00 1.02 C ATOM 114 CE3 TRP A 7 -7.538 -6.656 -0.850 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.222 -6.148 -0.137 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -8.584 -7.068 -1.648 1.00 1.12 C ATOM 117 CH2 TRP A 7 -9.911 -6.812 -1.290 1.00 1.26 C ATOM 0 H TRP A 7 -3.041 -5.933 1.638 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.430 -6.934 2.985 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -5.196 -4.584 2.102 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.101 -5.242 0.480 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -7.604 -4.371 3.198 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -10.019 -4.741 2.354 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -6.516 -6.857 -1.136 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.248 -5.954 0.137 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -8.375 -7.598 -2.566 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -10.707 -7.146 -1.939 1.00 1.26 H new HETATM 128 N DPR A 8 -6.054 -8.828 1.464 1.00 0.61 N HETATM 129 CA DPR A 8 -6.462 -9.955 0.612 1.00 0.73 C HETATM 130 CB DPR A 8 -7.131 -10.913 1.591 1.00 0.85 C HETATM 131 CG DPR A 8 -7.667 -10.031 2.664 1.00 0.81 C HETATM 132 CD DPR A 8 -6.695 -8.888 2.791 1.00 0.64 C HETATM 133 C DPR A 8 -5.281 -10.629 -0.086 1.00 0.75 C HETATM 134 O DPR A 8 -4.248 -10.898 0.530 1.00 0.81 O HETATM 0 HG3 DPR A 8 -8.663 -9.669 2.409 1.00 0.81 H new HETATM 0 HG2 DPR A 8 -7.756 -10.573 3.605 1.00 0.81 H new HETATM 0 HD3 DPR A 8 -5.966 -9.068 3.581 1.00 0.64 H new HETATM 0 HD2 DPR A 8 -7.203 -7.955 3.033 1.00 0.64 H new HETATM 0 HB3 DPR A 8 -7.927 -11.482 1.110 1.00 0.85 H new HETATM 0 HB2 DPR A 8 -6.419 -11.636 1.989 1.00 0.85 H new HETATM 0 HA DPR A 8 -7.112 -9.633 -0.201 1.00 0.73 H new ATOM 142 N GLY A 9 -5.440 -10.888 -1.377 1.00 0.77 N ATOM 143 CA GLY A 9 -4.360 -11.445 -2.167 1.00 0.83 C ATOM 144 C GLY A 9 -3.621 -10.364 -2.924 1.00 0.70 C ATOM 145 O GLY A 9 -2.905 -10.636 -3.889 1.00 0.78 O ATOM 0 H GLY A 9 -6.303 -10.721 -1.894 1.00 0.77 H new ATOM 0 HA2 GLY A 9 -3.666 -11.976 -1.515 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -4.760 -12.176 -2.870 1.00 0.83 H new ATOM 149 N CYS A 10 -3.809 -9.129 -2.481 1.00 0.55 N ATOM 150 CA CYS A 10 -3.173 -7.976 -3.085 1.00 0.44 C ATOM 151 C CYS A 10 -1.789 -7.767 -2.470 1.00 0.48 C ATOM 152 O CYS A 10 -1.593 -6.880 -1.643 1.00 0.94 O ATOM 153 CB CYS A 10 -4.059 -6.747 -2.871 1.00 0.34 C ATOM 154 SG CYS A 10 -3.429 -5.223 -3.599 1.00 0.33 S ATOM 0 H CYS A 10 -4.410 -8.902 -1.689 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.047 -8.137 -4.156 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.045 -6.951 -3.287 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.191 -6.594 -1.800 1.00 0.34 H new ATOM 159 N GLY A 11 -0.832 -8.591 -2.878 1.00 0.40 N ATOM 160 CA GLY A 11 0.480 -8.571 -2.262 1.00 0.34 C ATOM 161 C GLY A 11 1.474 -7.689 -2.993 1.00 0.30 C ATOM 162 O GLY A 11 2.597 -8.114 -3.274 1.00 0.43 O ATOM 0 H GLY A 11 -0.942 -9.275 -3.627 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.385 -8.224 -1.233 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.870 -9.588 -2.221 1.00 0.34 H new ATOM 166 N LYS A 12 1.070 -6.463 -3.298 1.00 0.25 N ATOM 167 CA LYS A 12 1.965 -5.512 -3.941 1.00 0.25 C ATOM 168 C LYS A 12 2.950 -4.946 -2.922 1.00 0.19 C ATOM 169 O LYS A 12 2.568 -4.599 -1.803 1.00 0.20 O ATOM 170 CB LYS A 12 1.176 -4.375 -4.604 1.00 0.32 C ATOM 171 CG LYS A 12 2.067 -3.343 -5.282 1.00 0.37 C ATOM 172 CD LYS A 12 1.267 -2.287 -6.029 1.00 0.63 C ATOM 173 CE LYS A 12 0.615 -2.841 -7.282 1.00 0.95 C ATOM 174 NZ LYS A 12 0.013 -1.762 -8.109 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.133 -6.105 -3.111 1.00 0.25 H new ATOM 0 HA LYS A 12 2.520 -6.038 -4.718 1.00 0.25 H new ATOM 0 HB2 LYS A 12 0.493 -4.797 -5.342 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.564 -3.879 -3.851 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.692 -2.858 -4.532 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.737 -3.847 -5.978 1.00 0.37 H new ATOM 0 HD2 LYS A 12 0.499 -1.883 -5.370 1.00 0.63 H new ATOM 0 HD3 LYS A 12 1.923 -1.460 -6.299 1.00 0.63 H new ATOM 0 HE2 LYS A 12 1.357 -3.380 -7.871 1.00 0.95 H new ATOM 0 HE3 LYS A 12 -0.156 -3.560 -7.004 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 -0.423 -2.177 -8.957 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 -0.712 -1.264 -7.555 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 0.753 -1.090 -8.395 1.00 1.57 H new ATOM 188 N ARG A 13 4.213 -4.866 -3.312 1.00 0.19 N ATOM 189 CA ARG A 13 5.257 -4.365 -2.432 1.00 0.17 C ATOM 190 C ARG A 13 5.706 -2.974 -2.853 1.00 0.14 C ATOM 191 O ARG A 13 5.664 -2.625 -4.033 1.00 0.22 O ATOM 192 CB ARG A 13 6.441 -5.328 -2.414 1.00 0.25 C ATOM 193 CG ARG A 13 6.136 -6.633 -1.705 1.00 0.35 C ATOM 194 CD ARG A 13 7.144 -7.708 -2.063 1.00 0.46 C ATOM 195 NE ARG A 13 7.022 -8.111 -3.463 1.00 1.40 N ATOM 196 CZ ARG A 13 7.704 -9.113 -4.012 1.00 1.98 C ATOM 197 NH1 ARG A 13 8.602 -9.780 -3.296 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 7.492 -9.442 -5.282 1.00 3.11 N ATOM 0 H ARG A 13 4.541 -5.143 -4.237 1.00 0.19 H new ATOM 0 HA ARG A 13 4.848 -4.294 -1.424 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.744 -5.541 -3.439 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.287 -4.845 -1.925 1.00 0.25 H new ATOM 0 HG2 ARG A 13 6.141 -6.472 -0.627 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.134 -6.968 -1.973 1.00 0.35 H new ATOM 0 HD2 ARG A 13 8.153 -7.340 -1.876 1.00 0.46 H new ATOM 0 HD3 ARG A 13 6.997 -8.575 -1.419 1.00 0.46 H new ATOM 0 HE ARG A 13 6.374 -7.592 -4.056 1.00 1.40 H new ATOM 0 HH11 ARG A 13 8.770 -9.525 -2.323 1.00 1.93 H new ATOM 0 HH12 ARG A 13 9.123 -10.548 -3.719 1.00 1.93 H new ATOM 0 HH21 ARG A 13 6.807 -8.927 -5.835 1.00 3.11 H new ATOM 0 HH22 ARG A 13 8.014 -10.210 -5.704 1.00 3.11 H new ATOM 212 N PHE A 14 6.132 -2.190 -1.876 1.00 0.13 N ATOM 213 CA PHE A 14 6.495 -0.801 -2.097 1.00 0.15 C ATOM 214 C PHE A 14 7.829 -0.484 -1.435 1.00 0.18 C ATOM 215 O PHE A 14 8.328 -1.256 -0.608 1.00 0.32 O ATOM 216 CB PHE A 14 5.415 0.108 -1.524 1.00 0.20 C ATOM 217 CG PHE A 14 4.053 -0.161 -2.083 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.183 -1.012 -1.431 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.643 0.444 -3.260 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.927 -1.261 -1.942 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.387 0.200 -3.776 1.00 0.27 C ATOM 222 CZ PHE A 14 1.533 -0.663 -3.122 1.00 0.29 C ATOM 0 H PHE A 14 6.236 -2.498 -0.909 1.00 0.13 H new ATOM 0 HA PHE A 14 6.587 -0.632 -3.170 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.386 -0.013 -0.441 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.682 1.146 -1.721 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.490 -1.488 -0.511 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.313 1.113 -3.779 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.252 -1.923 -1.420 1.00 0.29 H new ATOM 0 HE2 PHE A 14 2.073 0.683 -4.689 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.556 -0.871 -3.533 1.00 0.29 H new ATOM 232 N THR A 15 8.398 0.656 -1.798 1.00 0.14 N ATOM 233 CA THR A 15 9.677 1.080 -1.262 1.00 0.17 C ATOM 234 C THR A 15 9.481 2.208 -0.248 1.00 0.17 C ATOM 235 O THR A 15 10.289 2.387 0.666 1.00 0.32 O ATOM 236 CB THR A 15 10.609 1.552 -2.397 1.00 0.27 C ATOM 237 OG1 THR A 15 10.635 0.567 -3.439 1.00 1.05 O ATOM 238 CG2 THR A 15 12.025 1.784 -1.887 1.00 1.06 C ATOM 0 H THR A 15 7.988 1.307 -2.468 1.00 0.14 H new ATOM 0 HA THR A 15 10.137 0.229 -0.761 1.00 0.17 H new ATOM 0 HB THR A 15 10.223 2.495 -2.783 1.00 0.27 H new ATOM 0 HG1 THR A 15 11.226 0.869 -4.160 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.658 2.116 -2.710 1.00 1.06 H new ATOM 0 HG22 THR A 15 12.011 2.547 -1.109 1.00 1.06 H new ATOM 0 HG23 THR A 15 12.421 0.855 -1.477 1.00 1.06 H new ATOM 246 N ARG A 16 8.401 2.960 -0.411 1.00 0.16 N ATOM 247 CA ARG A 16 8.087 4.054 0.491 1.00 0.19 C ATOM 248 C ARG A 16 6.723 3.829 1.137 1.00 0.12 C ATOM 249 O ARG A 16 5.811 3.270 0.518 1.00 0.13 O ATOM 250 CB ARG A 16 8.085 5.381 -0.275 1.00 0.34 C ATOM 251 CG ARG A 16 9.377 5.658 -1.023 1.00 0.50 C ATOM 252 CD ARG A 16 9.278 6.930 -1.850 1.00 0.95 C ATOM 253 NE ARG A 16 9.086 8.117 -1.018 1.00 1.65 N ATOM 254 CZ ARG A 16 8.575 9.268 -1.459 1.00 2.28 C ATOM 255 NH1 ARG A 16 8.174 9.389 -2.720 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 8.465 10.303 -0.636 1.00 3.20 N ATOM 0 H ARG A 16 7.726 2.829 -1.164 1.00 0.16 H new ATOM 0 HA ARG A 16 8.847 4.093 1.272 1.00 0.19 H new ATOM 0 HB2 ARG A 16 7.258 5.379 -0.985 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.900 6.195 0.426 1.00 0.34 H new ATOM 0 HG2 ARG A 16 10.199 5.747 -0.312 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.610 4.816 -1.675 1.00 0.50 H new ATOM 0 HD2 ARG A 16 10.185 7.047 -2.443 1.00 0.95 H new ATOM 0 HD3 ARG A 16 8.448 6.842 -2.551 1.00 0.95 H new ATOM 0 HE ARG A 16 9.360 8.062 -0.037 1.00 1.65 H new ATOM 0 HH11 ARG A 16 8.256 8.598 -3.359 1.00 2.39 H new ATOM 0 HH12 ARG A 16 7.785 10.273 -3.049 1.00 2.39 H new ATOM 0 HH21 ARG A 16 8.771 10.219 0.333 1.00 3.20 H new ATOM 0 HH22 ARG A 16 8.074 11.183 -0.973 1.00 3.20 H new ATOM 270 N SER A 17 6.590 4.270 2.383 1.00 0.13 N ATOM 271 CA SER A 17 5.346 4.126 3.119 1.00 0.14 C ATOM 272 C SER A 17 4.248 4.962 2.480 1.00 0.13 C ATOM 273 O SER A 17 3.085 4.578 2.496 1.00 0.18 O ATOM 274 CB SER A 17 5.549 4.542 4.577 1.00 0.23 C ATOM 275 OG SER A 17 6.079 5.853 4.662 1.00 1.25 O ATOM 0 H SER A 17 7.335 4.732 2.904 1.00 0.13 H new ATOM 0 HA SER A 17 5.042 3.080 3.089 1.00 0.14 H new ATOM 0 HB2 SER A 17 4.598 4.495 5.108 1.00 0.23 H new ATOM 0 HB3 SER A 17 6.223 3.841 5.068 1.00 0.23 H new ATOM 0 HG SER A 17 6.198 6.097 5.604 1.00 1.25 H new ATOM 281 N ASP A 18 4.630 6.104 1.914 1.00 0.15 N ATOM 282 CA ASP A 18 3.685 6.976 1.211 1.00 0.23 C ATOM 283 C ASP A 18 3.009 6.242 0.061 1.00 0.19 C ATOM 284 O ASP A 18 1.818 6.441 -0.197 1.00 0.21 O ATOM 285 CB ASP A 18 4.382 8.234 0.681 1.00 0.38 C ATOM 286 CG ASP A 18 4.801 9.182 1.785 1.00 1.26 C ATOM 287 OD1 ASP A 18 5.915 9.010 2.327 1.00 1.91 O ATOM 288 OD2 ASP A 18 4.022 10.098 2.121 1.00 2.04 O1- ATOM 0 H ASP A 18 5.589 6.450 1.927 1.00 0.15 H new ATOM 0 HA ASP A 18 2.924 7.274 1.932 1.00 0.23 H new ATOM 0 HB2 ASP A 18 5.261 7.942 0.106 1.00 0.38 H new ATOM 0 HB3 ASP A 18 3.712 8.754 -0.003 1.00 0.38 H new ATOM 293 N GLU A 19 3.769 5.391 -0.622 1.00 0.18 N ATOM 294 CA GLU A 19 3.228 4.576 -1.698 1.00 0.20 C ATOM 295 C GLU A 19 2.143 3.662 -1.149 1.00 0.12 C ATOM 296 O GLU A 19 1.021 3.631 -1.654 1.00 0.14 O ATOM 297 CB GLU A 19 4.317 3.713 -2.339 1.00 0.29 C ATOM 298 CG GLU A 19 5.415 4.476 -3.062 1.00 0.49 C ATOM 299 CD GLU A 19 6.482 3.542 -3.610 1.00 1.62 C ATOM 300 OE1 GLU A 19 7.193 2.900 -2.808 1.00 2.45 O ATOM 301 OE2 GLU A 19 6.627 3.459 -4.845 1.00 2.12 O1- ATOM 0 H GLU A 19 4.764 5.250 -0.447 1.00 0.18 H new ATOM 0 HA GLU A 19 2.818 5.246 -2.454 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.775 3.101 -1.562 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.846 3.031 -3.047 1.00 0.29 H new ATOM 0 HG2 GLU A 19 4.981 5.051 -3.879 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.873 5.190 -2.378 1.00 0.49 H new ATOM 308 N LEU A 20 2.493 2.944 -0.088 1.00 0.11 N ATOM 309 CA LEU A 20 1.589 1.989 0.533 1.00 0.12 C ATOM 310 C LEU A 20 0.375 2.685 1.144 1.00 0.11 C ATOM 311 O LEU A 20 -0.733 2.160 1.088 1.00 0.14 O ATOM 312 CB LEU A 20 2.333 1.179 1.598 1.00 0.15 C ATOM 313 CG LEU A 20 1.469 0.217 2.419 1.00 0.18 C ATOM 314 CD1 LEU A 20 0.788 -0.803 1.519 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.316 -0.483 3.468 1.00 0.22 C ATOM 0 H LEU A 20 3.406 3.008 0.362 1.00 0.11 H new ATOM 0 HA LEU A 20 1.227 1.313 -0.242 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.120 0.605 1.109 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.822 1.873 2.281 1.00 0.15 H new ATOM 0 HG LEU A 20 0.694 0.796 2.922 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.180 -1.475 2.125 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.151 -0.287 0.801 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.544 -1.379 0.985 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.691 -1.164 4.045 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.110 -1.046 2.978 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.756 0.259 4.135 1.00 0.22 H new ATOM 327 N GLN A 21 0.585 3.865 1.718 1.00 0.12 N ATOM 328 CA GLN A 21 -0.505 4.632 2.308 1.00 0.15 C ATOM 329 C GLN A 21 -1.532 5.008 1.249 1.00 0.13 C ATOM 330 O GLN A 21 -2.725 4.734 1.400 1.00 0.14 O ATOM 331 CB GLN A 21 0.023 5.895 2.994 1.00 0.19 C ATOM 332 CG GLN A 21 0.798 5.626 4.273 1.00 0.24 C ATOM 333 CD GLN A 21 1.291 6.900 4.927 1.00 0.30 C ATOM 334 OE1 GLN A 21 1.570 7.893 4.255 1.00 1.10 O ATOM 335 NE2 GLN A 21 1.405 6.881 6.243 1.00 1.20 N ATOM 0 H GLN A 21 1.500 4.311 1.787 1.00 0.12 H new ATOM 0 HA GLN A 21 -0.986 4.004 3.058 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.667 6.432 2.297 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.817 6.551 3.222 1.00 0.19 H new ATOM 0 HG2 GLN A 21 0.162 5.084 4.973 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.649 4.982 4.051 1.00 0.24 H new ATOM 0 HE21 GLN A 21 1.164 6.038 6.764 1.00 1.20 H new ATOM 0 HE22 GLN A 21 1.734 7.710 6.738 1.00 1.20 H new ATOM 344 N ARG A 22 -1.056 5.618 0.168 1.00 0.13 N ATOM 345 CA ARG A 22 -1.932 6.011 -0.925 1.00 0.15 C ATOM 346 C ARG A 22 -2.623 4.783 -1.501 1.00 0.13 C ATOM 347 O ARG A 22 -3.841 4.776 -1.692 1.00 0.17 O ATOM 348 CB ARG A 22 -1.139 6.728 -2.021 1.00 0.24 C ATOM 349 CG ARG A 22 -2.006 7.243 -3.160 1.00 0.88 C ATOM 350 CD ARG A 22 -1.163 7.833 -4.278 1.00 1.15 C ATOM 351 NE ARG A 22 -1.987 8.380 -5.356 1.00 2.03 N ATOM 352 CZ ARG A 22 -1.680 8.291 -6.649 1.00 2.63 C ATOM 353 NH1 ARG A 22 -0.595 7.630 -7.039 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 -2.467 8.855 -7.557 1.00 3.55 N ATOM 0 H ARG A 22 -0.073 5.849 0.028 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.684 6.698 -0.538 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.599 7.565 -1.579 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.392 6.044 -2.424 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -2.614 6.428 -3.553 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -2.693 8.000 -2.782 1.00 0.88 H new ATOM 0 HD2 ARG A 22 -0.525 8.619 -3.875 1.00 1.15 H new ATOM 0 HD3 ARG A 22 -0.504 7.063 -4.680 1.00 1.15 H new ATOM 0 HE ARG A 22 -2.851 8.859 -5.102 1.00 2.03 H new ATOM 0 HH11 ARG A 22 0.009 7.187 -6.346 1.00 2.75 H new ATOM 0 HH12 ARG A 22 -0.366 7.566 -8.031 1.00 2.75 H new ATOM 0 HH21 ARG A 22 -3.306 9.356 -7.264 1.00 3.55 H new ATOM 0 HH22 ARG A 22 -2.233 8.787 -8.547 1.00 3.55 H new ATOM 368 N HIS A 23 -1.837 3.740 -1.750 1.00 0.11 N ATOM 369 CA HIS A 23 -2.356 2.491 -2.277 1.00 0.11 C ATOM 370 C HIS A 23 -3.457 1.933 -1.376 1.00 0.10 C ATOM 371 O HIS A 23 -4.532 1.579 -1.849 1.00 0.11 O ATOM 372 CB HIS A 23 -1.225 1.463 -2.433 1.00 0.15 C ATOM 373 CG HIS A 23 -1.711 0.081 -2.749 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.729 -0.474 -4.025 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.258 -0.849 -1.925 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.291 -1.692 -3.932 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.617 -1.932 -2.689 1.00 0.16 N ATOM 0 H HIS A 23 -0.829 3.740 -1.592 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.786 2.691 -3.258 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.552 1.793 -3.225 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.643 1.433 -1.512 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.379 -0.036 -4.877 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.388 -0.754 -0.857 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.449 -2.369 -4.758 1.00 0.17 H new ATOM 385 N LYS A 24 -3.182 1.869 -0.079 1.00 0.12 N ATOM 386 CA LYS A 24 -4.103 1.271 0.883 1.00 0.17 C ATOM 387 C LYS A 24 -5.458 1.971 0.862 1.00 0.16 C ATOM 388 O LYS A 24 -6.490 1.363 1.163 1.00 0.20 O ATOM 389 CB LYS A 24 -3.498 1.327 2.290 1.00 0.25 C ATOM 390 CG LYS A 24 -4.262 0.515 3.325 1.00 0.80 C ATOM 391 CD LYS A 24 -4.174 -0.981 3.049 1.00 1.05 C ATOM 392 CE LYS A 24 -2.757 -1.510 3.240 1.00 1.87 C ATOM 393 NZ LYS A 24 -2.275 -1.330 4.635 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.321 2.227 0.335 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.261 0.230 0.601 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.470 0.967 2.247 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.458 2.366 2.616 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -3.864 0.725 4.318 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -5.308 0.823 3.329 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -4.854 -1.514 3.714 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -4.503 -1.182 2.029 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -2.728 -2.568 2.981 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -2.083 -0.995 2.555 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -1.441 -1.930 4.794 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -2.019 -0.334 4.788 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -3.028 -1.600 5.300 1.00 2.20 H new ATOM 407 N ARG A 25 -5.454 3.240 0.472 1.00 0.16 N ATOM 408 CA ARG A 25 -6.679 4.022 0.406 1.00 0.21 C ATOM 409 C ARG A 25 -7.637 3.492 -0.657 1.00 0.14 C ATOM 410 O ARG A 25 -8.826 3.815 -0.639 1.00 0.20 O ATOM 411 CB ARG A 25 -6.368 5.489 0.130 1.00 0.35 C ATOM 412 CG ARG A 25 -5.622 6.174 1.254 1.00 0.48 C ATOM 413 CD ARG A 25 -5.578 7.678 1.043 1.00 0.65 C ATOM 414 NE ARG A 25 -6.923 8.255 1.000 1.00 1.61 N ATOM 415 CZ ARG A 25 -7.268 9.309 0.262 1.00 2.01 C ATOM 416 NH1 ARG A 25 -6.366 9.932 -0.487 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -8.522 9.744 0.275 1.00 3.16 N ATOM 0 H ARG A 25 -4.614 3.749 0.197 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.167 3.932 1.377 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.777 5.560 -0.783 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.302 6.021 -0.052 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -6.106 5.951 2.205 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.607 5.782 1.313 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -5.008 8.142 1.847 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -5.056 7.900 0.112 1.00 0.65 H new ATOM 0 HE ARG A 25 -7.645 7.820 1.574 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -5.400 9.604 -0.500 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -6.639 10.738 -1.049 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -9.220 9.271 0.850 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -8.788 10.551 -0.289 1.00 3.16 H new ATOM 431 N THR A 26 -7.130 2.687 -1.583 1.00 0.12 N ATOM 432 CA THR A 26 -7.984 2.092 -2.599 1.00 0.19 C ATOM 433 C THR A 26 -8.840 0.988 -1.987 1.00 0.21 C ATOM 434 O THR A 26 -9.938 0.696 -2.466 1.00 0.30 O ATOM 435 CB THR A 26 -7.177 1.519 -3.784 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.300 0.476 -3.335 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.371 2.612 -4.470 1.00 0.35 C ATOM 0 H THR A 26 -6.144 2.435 -1.650 1.00 0.12 H new ATOM 0 HA THR A 26 -8.621 2.888 -2.985 1.00 0.19 H new ATOM 0 HB THR A 26 -7.883 1.105 -4.503 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.623 0.853 -2.735 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.811 2.184 -5.301 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.046 3.381 -4.845 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.677 3.055 -3.756 1.00 0.35 H new ATOM 445 N HIS A 27 -8.332 0.388 -0.915 1.00 0.19 N ATOM 446 CA HIS A 27 -9.064 -0.640 -0.196 1.00 0.26 C ATOM 447 C HIS A 27 -9.908 -0.007 0.901 1.00 0.32 C ATOM 448 O HIS A 27 -11.138 -0.061 0.857 1.00 0.43 O ATOM 449 CB HIS A 27 -8.109 -1.655 0.439 1.00 0.26 C ATOM 450 CG HIS A 27 -7.173 -2.328 -0.516 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.574 -3.110 -1.594 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.817 -2.362 -0.509 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.464 -3.588 -2.188 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.405 -3.155 -1.556 1.00 0.22 N ATOM 0 H HIS A 27 -7.413 0.599 -0.527 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.705 -1.155 -0.912 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.521 -1.148 1.204 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.699 -2.419 0.945 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.536 -3.289 -1.883 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.173 -1.856 0.195 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.451 -4.232 -3.055 1.00 0.25 H new ATOM 462 N THR A 28 -9.236 0.614 1.870 1.00 0.39 N ATOM 463 CA THR A 28 -9.902 1.166 3.045 1.00 0.53 C ATOM 464 C THR A 28 -10.806 0.105 3.692 1.00 1.47 C ATOM 465 O THR A 28 -11.985 0.337 3.969 1.00 2.16 O ATOM 466 CB THR A 28 -10.719 2.425 2.675 1.00 1.31 C ATOM 467 OG1 THR A 28 -9.918 3.296 1.864 1.00 2.16 O ATOM 468 CG2 THR A 28 -11.157 3.182 3.919 1.00 1.79 C ATOM 0 H THR A 28 -8.225 0.747 1.862 1.00 0.39 H new ATOM 0 HA THR A 28 -9.139 1.460 3.766 1.00 0.53 H new ATOM 0 HB THR A 28 -11.606 2.103 2.129 1.00 1.31 H new ATOM 0 HG1 THR A 28 -9.840 2.922 0.961 1.00 2.16 H new ATOM 0 HG21 THR A 28 -11.729 4.062 3.627 1.00 1.79 H new ATOM 0 HG22 THR A 28 -11.778 2.535 4.539 1.00 1.79 H new ATOM 0 HG23 THR A 28 -10.278 3.492 4.484 1.00 1.79 H new ATOM 476 N GLY A 29 -10.239 -1.073 3.909 1.00 2.08 N ATOM 477 CA GLY A 29 -10.991 -2.168 4.488 1.00 3.18 C ATOM 478 C GLY A 29 -10.889 -2.192 5.994 1.00 3.85 C ATOM 479 O GLY A 29 -11.712 -2.802 6.672 1.00 4.55 O ATOM 0 H GLY A 29 -9.266 -1.291 3.693 1.00 2.08 H new ATOM 0 HA2 GLY A 29 -12.038 -2.082 4.197 1.00 3.18 H new ATOM 0 HA3 GLY A 29 -10.625 -3.112 4.085 1.00 3.18 H new ATOM 483 N GLU A 30 -9.871 -1.524 6.513 1.00 4.09 N ATOM 484 CA GLU A 30 -9.655 -1.456 7.952 1.00 5.05 C ATOM 485 C GLU A 30 -10.645 -0.480 8.584 1.00 5.25 C ATOM 486 O GLU A 30 -11.004 -0.609 9.754 1.00 6.02 O ATOM 487 CB GLU A 30 -8.215 -1.028 8.256 1.00 5.70 C ATOM 488 CG GLU A 30 -7.805 -1.213 9.709 1.00 6.61 C ATOM 489 CD GLU A 30 -7.804 -2.666 10.139 1.00 7.39 C ATOM 490 OE1 GLU A 30 -6.779 -3.351 9.943 1.00 8.01 O ATOM 491 OE2 GLU A 30 -8.832 -3.134 10.674 1.00 7.59 O1- ATOM 0 H GLU A 30 -9.179 -1.020 5.959 1.00 4.09 H new ATOM 0 HA GLU A 30 -9.817 -2.446 8.379 1.00 5.05 H new ATOM 0 HB2 GLU A 30 -7.536 -1.599 7.623 1.00 5.70 H new ATOM 0 HB3 GLU A 30 -8.095 0.021 7.987 1.00 5.70 H new ATOM 0 HG2 GLU A 30 -6.809 -0.795 9.857 1.00 6.61 H new ATOM 0 HG3 GLU A 30 -8.485 -0.650 10.348 1.00 6.61 H new ATOM 498 N LYS A 31 -11.093 0.487 7.792 1.00 4.92 N ATOM 499 CA LYS A 31 -12.048 1.478 8.257 1.00 5.57 C ATOM 500 C LYS A 31 -13.001 1.851 7.126 1.00 5.77 C ATOM 501 O LYS A 31 -12.942 2.947 6.570 1.00 5.91 O ATOM 502 CB LYS A 31 -11.314 2.720 8.770 1.00 5.76 C ATOM 503 CG LYS A 31 -12.225 3.746 9.428 1.00 6.19 C ATOM 504 CD LYS A 31 -11.452 4.970 9.894 1.00 6.83 C ATOM 505 CE LYS A 31 -10.853 5.740 8.726 1.00 7.38 C ATOM 506 NZ LYS A 31 -10.092 6.934 9.178 1.00 8.09 N1+ ATOM 0 H LYS A 31 -10.807 0.604 6.820 1.00 4.92 H new ATOM 0 HA LYS A 31 -12.627 1.056 9.078 1.00 5.57 H new ATOM 0 HB2 LYS A 31 -10.554 2.411 9.487 1.00 5.76 H new ATOM 0 HB3 LYS A 31 -10.793 3.192 7.937 1.00 5.76 H new ATOM 0 HG2 LYS A 31 -12.998 4.051 8.723 1.00 6.19 H new ATOM 0 HG3 LYS A 31 -12.731 3.290 10.279 1.00 6.19 H new ATOM 0 HD2 LYS A 31 -12.115 5.625 10.459 1.00 6.83 H new ATOM 0 HD3 LYS A 31 -10.656 4.661 10.572 1.00 6.83 H new ATOM 0 HE2 LYS A 31 -10.194 5.083 8.159 1.00 7.38 H new ATOM 0 HE3 LYS A 31 -11.650 6.052 8.051 1.00 7.38 H new ATOM 0 HZ1 LYS A 31 -9.701 7.430 8.352 1.00 8.09 H new ATOM 0 HZ2 LYS A 31 -10.726 7.574 9.697 1.00 8.09 H new ATOM 0 HZ3 LYS A 31 -9.315 6.635 9.802 1.00 8.09 H new HETATM 520 N NH2 A 32 -13.875 0.927 6.779 1.00 6.20 N TER 523 NH2 A 32 HETATM 524 ZN ZN A 101 -3.507 -3.575 -2.003 1.00 0.21 ZN