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+ 169:sc= -0.0577 (180deg=-0.225) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0295 USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0277) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0345 USER MOD Single : A 21 GLN : amide:sc= -0.338 K(o=-0.34,f=-0.9) USER MOD Single : A 24 LYS NZ :NH3+ -168:sc= 1.02 (180deg=0.895) USER MOD Single : A 26 THR OG1 : rot -91:sc= 1.29 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -166:sc= -0.0522 (180deg=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.283 2.953 -3.336 1.00 1.49 N ATOM 2 CA ARG A 1 -13.456 1.845 -3.868 1.00 1.23 C ATOM 3 C ARG A 1 -12.425 1.403 -2.833 1.00 0.92 C ATOM 4 O ARG A 1 -11.700 2.230 -2.282 1.00 0.87 O ATOM 5 CB ARG A 1 -12.755 2.278 -5.162 1.00 1.39 C ATOM 6 CG ARG A 1 -11.922 3.541 -5.016 1.00 1.72 C ATOM 7 CD ARG A 1 -11.278 3.949 -6.328 1.00 2.08 C ATOM 8 NE ARG A 1 -10.527 5.193 -6.188 1.00 2.72 N ATOM 9 CZ ARG A 1 -9.896 5.803 -7.187 1.00 3.37 C ATOM 10 NH1 ARG A 1 -9.931 5.298 -8.413 1.00 3.46 N1+ ATOM 11 NH2 ARG A 1 -9.234 6.928 -6.957 1.00 4.31 N ATOM 0 H1 ARG A 1 -14.848 3.365 -4.106 1.00 1.49 H new ATOM 0 H2 ARG A 1 -14.918 2.589 -2.597 1.00 1.49 H new ATOM 0 H3 ARG A 1 -13.664 3.684 -2.931 1.00 1.49 H new ATOM 0 HA ARG A 1 -14.110 1.001 -4.089 1.00 1.23 H new ATOM 0 HB2 ARG A 1 -12.112 1.467 -5.504 1.00 1.39 H new ATOM 0 HB3 ARG A 1 -13.506 2.437 -5.935 1.00 1.39 H new ATOM 0 HG2 ARG A 1 -12.553 4.352 -4.654 1.00 1.72 H new ATOM 0 HG3 ARG A 1 -11.148 3.380 -4.266 1.00 1.72 H new ATOM 0 HD2 ARG A 1 -10.612 3.157 -6.670 1.00 2.08 H new ATOM 0 HD3 ARG A 1 -12.047 4.070 -7.091 1.00 2.08 H new ATOM 0 HE ARG A 1 -10.483 5.622 -5.264 1.00 2.72 H new ATOM 0 HH11 ARG A 1 -10.445 4.436 -8.595 1.00 3.46 H new ATOM 0 HH12 ARG A 1 -9.444 5.772 -9.174 1.00 3.46 H new ATOM 0 HH21 ARG A 1 -9.210 7.322 -6.017 1.00 4.31 H new ATOM 0 HH22 ARG A 1 -8.749 7.399 -7.720 1.00 4.31 H new ATOM 27 N PRO A 2 -12.370 0.099 -2.524 1.00 0.80 N ATOM 28 CA PRO A 2 -11.370 -0.442 -1.611 1.00 0.58 C ATOM 29 C PRO A 2 -10.024 -0.657 -2.297 1.00 0.50 C ATOM 30 O PRO A 2 -9.954 -0.883 -3.507 1.00 0.76 O ATOM 31 CB PRO A 2 -11.977 -1.773 -1.185 1.00 0.73 C ATOM 32 CG PRO A 2 -12.781 -2.209 -2.359 1.00 1.00 C ATOM 33 CD PRO A 2 -13.289 -0.948 -3.016 1.00 1.00 C ATOM 0 HA PRO A 2 -11.159 0.230 -0.779 1.00 0.58 H new ATOM 0 HB2 PRO A 2 -11.204 -2.502 -0.941 1.00 0.73 H new ATOM 0 HB3 PRO A 2 -12.600 -1.659 -0.298 1.00 0.73 H new ATOM 0 HG2 PRO A 2 -12.173 -2.791 -3.052 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -13.609 -2.846 -2.048 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -13.263 -1.025 -4.103 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -14.321 -0.739 -2.736 1.00 1.00 H new ATOM 41 N PHE A 3 -8.961 -0.582 -1.519 1.00 0.23 N ATOM 42 CA PHE A 3 -7.613 -0.754 -2.029 1.00 0.22 C ATOM 43 C PHE A 3 -6.942 -1.911 -1.315 1.00 0.33 C ATOM 44 O PHE A 3 -7.148 -2.103 -0.121 1.00 0.73 O ATOM 45 CB PHE A 3 -6.806 0.531 -1.823 1.00 0.20 C ATOM 46 CG PHE A 3 -7.344 1.701 -2.594 1.00 0.20 C ATOM 47 CD1 PHE A 3 -6.872 1.984 -3.863 1.00 0.30 C ATOM 48 CD2 PHE A 3 -8.325 2.511 -2.053 1.00 0.21 C ATOM 49 CE1 PHE A 3 -7.371 3.053 -4.579 1.00 0.41 C ATOM 50 CE2 PHE A 3 -8.828 3.582 -2.761 1.00 0.33 C ATOM 51 CZ PHE A 3 -8.350 3.853 -4.027 1.00 0.43 C ATOM 0 H PHE A 3 -9.007 -0.400 -0.516 1.00 0.23 H new ATOM 0 HA PHE A 3 -7.659 -0.971 -3.096 1.00 0.22 H new ATOM 0 HB2 PHE A 3 -6.795 0.779 -0.762 1.00 0.20 H new ATOM 0 HB3 PHE A 3 -5.772 0.354 -2.120 1.00 0.20 H new ATOM 0 HD1 PHE A 3 -6.104 1.361 -4.298 1.00 0.30 H new ATOM 0 HD2 PHE A 3 -8.702 2.302 -1.063 1.00 0.21 H new ATOM 0 HE1 PHE A 3 -6.996 3.263 -5.570 1.00 0.41 H new ATOM 0 HE2 PHE A 3 -9.594 4.207 -2.326 1.00 0.33 H new ATOM 0 HZ PHE A 3 -8.742 4.691 -4.585 1.00 0.43 H new HETATM 61 N NLE A 4 -6.155 -2.690 -2.031 1.00 0.09 N HETATM 62 CA NLE A 4 -5.470 -3.812 -1.420 1.00 0.10 C HETATM 63 C NLE A 4 -4.084 -3.985 -2.014 1.00 0.11 C HETATM 64 O NLE A 4 -3.924 -4.114 -3.228 1.00 0.17 O HETATM 65 CB NLE A 4 -6.280 -5.098 -1.587 1.00 0.16 C HETATM 66 CG NLE A 4 -5.685 -6.294 -0.860 1.00 0.22 C HETATM 67 CD NLE A 4 -6.534 -7.539 -1.051 1.00 0.36 C HETATM 68 CE NLE A 4 -5.924 -8.702 -0.300 1.00 0.47 C HETATM 0 HG3 NLE A 4 -4.676 -6.480 -1.228 1.00 0.22 H new HETATM 0 HG2 NLE A 4 -5.600 -6.070 0.203 1.00 0.22 H new HETATM 0 HE3 NLE A 4 -4.919 -8.892 -0.678 1.00 0.47 H new HETATM 0 HE2 NLE A 4 -5.873 -8.463 0.762 1.00 0.47 H new HETATM 0 HE1 NLE A 4 -6.539 -9.590 -0.443 1.00 0.47 H new HETATM 0 HD3 NLE A 4 -7.547 -7.356 -0.694 1.00 0.36 H new HETATM 0 HD2 NLE A 4 -6.608 -7.779 -2.112 1.00 0.36 H new HETATM 0 HB3 NLE A 4 -7.293 -4.929 -1.222 1.00 0.16 H new HETATM 0 HB2 NLE A 4 -6.359 -5.332 -2.649 1.00 0.16 H new HETATM 0 HA NLE A 4 -5.367 -3.603 -0.355 1.00 0.10 H new HETATM 0 H NLE A 4 -5.692 -2.144 -2.757 1.00 0.09 H new ATOM 80 N CYS A 5 -3.090 -3.970 -1.147 1.00 0.10 N ATOM 81 CA CYS A 5 -1.716 -4.181 -1.550 1.00 0.12 C ATOM 82 C CYS A 5 -1.438 -5.669 -1.704 1.00 0.17 C ATOM 83 O CYS A 5 -1.129 -6.361 -0.728 1.00 0.19 O ATOM 84 CB CYS A 5 -0.767 -3.575 -0.521 1.00 0.12 C ATOM 85 SG CYS A 5 0.979 -3.824 -0.900 1.00 0.17 S ATOM 0 H CYS A 5 -3.213 -3.812 -0.147 1.00 0.10 H new ATOM 0 HA CYS A 5 -1.553 -3.691 -2.510 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.963 -2.505 -0.446 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.982 -4.008 0.456 1.00 0.12 H new ATOM 90 N THR A 6 -1.541 -6.156 -2.927 1.00 0.27 N ATOM 91 CA THR A 6 -1.321 -7.562 -3.210 1.00 0.35 C ATOM 92 C THR A 6 0.155 -7.849 -3.471 1.00 0.37 C ATOM 93 O THR A 6 0.505 -8.624 -4.362 1.00 0.47 O ATOM 94 CB THR A 6 -2.170 -8.016 -4.412 1.00 0.47 C ATOM 95 OG1 THR A 6 -2.107 -7.032 -5.456 1.00 0.91 O ATOM 96 CG2 THR A 6 -3.618 -8.234 -3.997 1.00 1.03 C ATOM 0 H THR A 6 -1.777 -5.594 -3.745 1.00 0.27 H new ATOM 0 HA THR A 6 -1.628 -8.127 -2.330 1.00 0.35 H new ATOM 0 HB THR A 6 -1.768 -8.960 -4.780 1.00 0.47 H new ATOM 0 HG1 THR A 6 -2.648 -7.328 -6.218 1.00 0.91 H new ATOM 0 HG21 THR A 6 -4.200 -8.554 -4.861 1.00 1.03 H new ATOM 0 HG22 THR A 6 -3.663 -9.001 -3.224 1.00 1.03 H new ATOM 0 HG23 THR A 6 -4.029 -7.303 -3.608 1.00 1.03 H new ATOM 104 N TRP A 7 1.018 -7.197 -2.698 1.00 0.31 N ATOM 105 CA TRP A 7 2.444 -7.453 -2.756 1.00 0.37 C ATOM 106 C TRP A 7 2.714 -8.852 -2.230 1.00 0.40 C ATOM 107 O TRP A 7 2.027 -9.308 -1.313 1.00 0.54 O ATOM 108 CB TRP A 7 3.203 -6.414 -1.924 1.00 0.39 C ATOM 109 CG TRP A 7 4.695 -6.517 -2.021 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.512 -7.339 -1.301 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.547 -5.752 -2.875 1.00 0.51 C ATOM 112 NE1 TRP A 7 6.820 -7.141 -1.665 1.00 0.66 N ATOM 113 CE2 TRP A 7 6.868 -6.169 -2.630 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.320 -4.757 -3.828 1.00 0.51 C ATOM 115 CZ2 TRP A 7 7.957 -5.622 -3.304 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.402 -4.215 -4.495 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.704 -4.648 -4.231 1.00 0.67 C ATOM 0 H TRP A 7 0.747 -6.484 -2.021 1.00 0.31 H new ATOM 0 HA TRP A 7 2.788 -7.379 -3.787 1.00 0.37 H new ATOM 0 HB2 TRP A 7 2.898 -5.417 -2.243 1.00 0.39 H new ATOM 0 HB3 TRP A 7 2.910 -6.518 -0.879 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.178 -8.043 -0.553 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.625 -7.636 -1.280 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.317 -4.417 -4.040 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 8.965 -5.955 -3.102 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.239 -3.444 -5.233 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.528 -4.204 -4.770 1.00 0.67 H new HETATM 128 N AIB A 8 3.691 -9.520 -2.831 1.00 0.61 N HETATM 129 CA AIB A 8 4.069 -10.891 -2.466 1.00 0.65 C HETATM 130 C AIB A 8 4.305 -10.996 -0.949 1.00 0.65 C HETATM 131 O AIB A 8 5.386 -10.673 -0.459 1.00 0.76 O HETATM 132 CB1 AIB A 8 5.339 -11.274 -3.202 1.00 0.73 C HETATM 133 CB2 AIB A 8 2.984 -11.859 -2.907 1.00 0.78 C HETATM 0 H AIB A 8 4.250 -9.129 -3.590 1.00 0.61 H new HETATM 0 HB11 AIB A 8 5.623 -12.292 -2.933 1.00 0.73 H new HETATM 0 HB12 AIB A 8 5.168 -11.217 -4.277 1.00 0.73 H new HETATM 0 HB13 AIB A 8 6.140 -10.589 -2.925 1.00 0.73 H new HETATM 0 HB21 AIB A 8 3.270 -12.875 -2.634 1.00 0.78 H new HETATM 0 HB22 AIB A 8 2.045 -11.602 -2.416 1.00 0.78 H new HETATM 0 HB23 AIB A 8 2.858 -11.796 -3.988 1.00 0.78 H new ATOM 141 N GLY A 9 3.289 -11.436 -0.216 1.00 0.71 N ATOM 142 CA GLY A 9 3.430 -11.630 1.210 1.00 0.81 C ATOM 143 C GLY A 9 3.029 -10.408 2.014 1.00 0.65 C ATOM 144 O GLY A 9 3.538 -10.192 3.114 1.00 0.80 O ATOM 0 H GLY A 9 2.367 -11.662 -0.589 1.00 0.71 H new ATOM 0 HA2 GLY A 9 2.819 -12.478 1.518 1.00 0.81 H new ATOM 0 HA3 GLY A 9 4.466 -11.884 1.436 1.00 0.81 H new ATOM 148 N CYS A 10 2.136 -9.592 1.472 1.00 0.45 N ATOM 149 CA CYS A 10 1.657 -8.428 2.197 1.00 0.31 C ATOM 150 C CYS A 10 0.157 -8.539 2.486 1.00 0.19 C ATOM 151 O CYS A 10 -0.235 -8.968 3.574 1.00 0.27 O ATOM 152 CB CYS A 10 1.976 -7.152 1.423 1.00 0.28 C ATOM 153 SG CYS A 10 1.625 -5.639 2.341 1.00 0.24 S ATOM 0 H CYS A 10 1.733 -9.714 0.543 1.00 0.45 H new ATOM 0 HA CYS A 10 2.174 -8.384 3.156 1.00 0.31 H new ATOM 0 HB2 CYS A 10 3.030 -7.161 1.144 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.401 -7.146 0.497 1.00 0.28 H new ATOM 158 N GLY A 11 -0.677 -8.173 1.516 1.00 0.15 N ATOM 159 CA GLY A 11 -2.115 -8.245 1.708 1.00 0.16 C ATOM 160 C GLY A 11 -2.629 -7.205 2.687 1.00 0.15 C ATOM 161 O GLY A 11 -3.484 -7.495 3.525 1.00 0.28 O ATOM 0 H GLY A 11 -0.383 -7.828 0.602 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.613 -8.111 0.748 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.380 -9.239 2.068 1.00 0.16 H new ATOM 165 N LYS A 12 -2.095 -5.997 2.596 1.00 0.11 N ATOM 166 CA LYS A 12 -2.550 -4.895 3.432 1.00 0.15 C ATOM 167 C LYS A 12 -3.680 -4.157 2.720 1.00 0.12 C ATOM 168 O LYS A 12 -3.528 -3.753 1.570 1.00 0.17 O ATOM 169 CB LYS A 12 -1.390 -3.937 3.717 1.00 0.24 C ATOM 170 CG LYS A 12 -1.446 -3.282 5.085 1.00 0.75 C ATOM 171 CD LYS A 12 -1.100 -4.271 6.188 1.00 1.23 C ATOM 172 CE LYS A 12 -1.048 -3.596 7.548 1.00 1.80 C ATOM 173 NZ LYS A 12 -2.379 -3.095 7.976 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.344 -5.754 1.950 1.00 0.11 H new ATOM 0 HA LYS A 12 -2.916 -5.286 4.381 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.451 -4.484 3.626 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.380 -3.159 2.954 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -0.752 -2.442 5.117 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.444 -2.878 5.256 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -1.841 -5.071 6.206 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.137 -4.734 5.974 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.672 -4.302 8.288 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -0.343 -2.765 7.513 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -2.317 -2.734 8.949 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -2.682 -2.329 7.341 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -3.071 -3.871 7.938 1.00 2.23 H new ATOM 187 N ARG A 13 -4.810 -3.987 3.390 1.00 0.13 N ATOM 188 CA ARG A 13 -5.991 -3.423 2.745 1.00 0.13 C ATOM 189 C ARG A 13 -6.299 -2.025 3.277 1.00 0.12 C ATOM 190 O ARG A 13 -6.242 -1.778 4.483 1.00 0.16 O ATOM 191 CB ARG A 13 -7.194 -4.346 2.943 1.00 0.18 C ATOM 192 CG ARG A 13 -8.341 -4.055 1.989 1.00 0.84 C ATOM 193 CD ARG A 13 -9.483 -5.039 2.168 1.00 0.77 C ATOM 194 NE ARG A 13 -10.470 -4.925 1.092 1.00 1.57 N ATOM 195 CZ ARG A 13 -11.787 -5.008 1.271 1.00 2.12 C ATOM 196 NH1 ARG A 13 -12.291 -5.183 2.486 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -12.603 -4.922 0.227 1.00 3.21 N ATOM 0 H ARG A 13 -4.936 -4.229 4.373 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.784 -3.336 1.678 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -6.875 -5.380 2.811 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -7.551 -4.251 3.968 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -8.705 -3.041 2.156 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -7.980 -4.099 0.961 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.088 -6.055 2.193 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -9.969 -4.862 3.128 1.00 0.77 H new ATOM 0 HE ARG A 13 -10.126 -4.772 0.144 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -11.669 -5.255 3.291 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -13.301 -5.246 2.615 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -12.221 -4.793 -0.710 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -13.612 -4.985 0.362 1.00 3.21 H new ATOM 211 N PHE A 14 -6.632 -1.119 2.364 1.00 0.11 N ATOM 212 CA PHE A 14 -6.898 0.273 2.698 1.00 0.12 C ATOM 213 C PHE A 14 -8.181 0.740 2.018 1.00 0.14 C ATOM 214 O PHE A 14 -8.717 0.052 1.151 1.00 0.23 O ATOM 215 CB PHE A 14 -5.729 1.152 2.244 1.00 0.15 C ATOM 216 CG PHE A 14 -4.401 0.675 2.741 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.972 0.995 4.015 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.586 -0.096 1.932 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.748 0.557 4.476 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.363 -0.538 2.385 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.944 -0.211 3.659 1.00 0.19 C ATOM 0 H PHE A 14 -6.725 -1.331 1.371 1.00 0.11 H new ATOM 0 HA PHE A 14 -7.015 0.357 3.778 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.711 1.186 1.155 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.894 2.172 2.592 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.601 1.594 4.656 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.912 -0.354 0.935 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.420 0.814 5.472 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.733 -1.139 1.745 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.985 -0.557 4.017 1.00 0.19 H new ATOM 231 N THR A 15 -8.679 1.899 2.419 1.00 0.13 N ATOM 232 CA THR A 15 -9.867 2.470 1.803 1.00 0.16 C ATOM 233 C THR A 15 -9.546 3.780 1.091 1.00 0.14 C ATOM 234 O THR A 15 -10.424 4.420 0.511 1.00 0.28 O ATOM 235 CB THR A 15 -10.968 2.705 2.853 1.00 0.25 C ATOM 236 OG1 THR A 15 -10.384 3.215 4.059 1.00 1.03 O ATOM 237 CG2 THR A 15 -11.718 1.414 3.152 1.00 1.16 C ATOM 0 H THR A 15 -8.279 2.463 3.169 1.00 0.13 H new ATOM 0 HA THR A 15 -10.228 1.754 1.064 1.00 0.16 H new ATOM 0 HB THR A 15 -11.677 3.430 2.453 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.087 3.365 4.725 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.491 1.606 3.897 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.180 1.041 2.238 1.00 1.16 H new ATOM 0 HG23 THR A 15 -11.021 0.669 3.536 1.00 1.16 H new ATOM 245 N ARG A 16 -8.280 4.172 1.138 1.00 0.12 N ATOM 246 CA ARG A 16 -7.833 5.402 0.505 1.00 0.14 C ATOM 247 C ARG A 16 -6.605 5.155 -0.364 1.00 0.12 C ATOM 248 O ARG A 16 -5.686 4.426 0.020 1.00 0.13 O ATOM 249 CB ARG A 16 -7.520 6.450 1.572 1.00 0.24 C ATOM 250 CG ARG A 16 -8.760 7.051 2.211 1.00 0.36 C ATOM 251 CD ARG A 16 -9.543 7.894 1.218 1.00 1.34 C ATOM 252 NE ARG A 16 -8.690 8.883 0.554 1.00 2.17 N ATOM 253 CZ ARG A 16 -9.043 9.566 -0.536 1.00 3.16 C ATOM 254 NH1 ARG A 16 -10.251 9.407 -1.068 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -8.186 10.410 -1.091 1.00 4.11 N ATOM 0 H ARG A 16 -7.542 3.651 1.611 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.634 5.769 -0.137 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.905 5.995 2.348 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.928 7.248 1.124 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.396 6.253 2.595 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.470 7.666 3.063 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -9.998 7.245 0.470 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -10.356 8.404 1.735 1.00 1.34 H new ATOM 0 HE ARG A 16 -7.767 9.061 0.951 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -10.914 8.760 -0.643 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -10.514 9.933 -1.902 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -7.259 10.536 -0.685 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -8.453 10.934 -1.925 1.00 4.11 H new ATOM 269 N SER A 17 -6.607 5.777 -1.539 1.00 0.15 N ATOM 270 CA SER A 17 -5.530 5.634 -2.508 1.00 0.18 C ATOM 271 C SER A 17 -4.240 6.240 -1.979 1.00 0.15 C ATOM 272 O SER A 17 -3.163 5.676 -2.157 1.00 0.17 O ATOM 273 CB SER A 17 -5.937 6.315 -3.814 1.00 0.27 C ATOM 274 OG SER A 17 -6.536 7.574 -3.550 1.00 0.75 O ATOM 0 H SER A 17 -7.358 6.395 -1.845 1.00 0.15 H new ATOM 0 HA SER A 17 -5.353 4.573 -2.687 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.062 6.448 -4.450 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.635 5.680 -4.360 1.00 0.27 H new ATOM 0 HG SER A 17 -6.790 7.999 -4.396 1.00 0.75 H new ATOM 280 N ASP A 18 -4.363 7.390 -1.323 1.00 0.14 N ATOM 281 CA ASP A 18 -3.211 8.066 -0.730 1.00 0.16 C ATOM 282 C ASP A 18 -2.573 7.180 0.324 1.00 0.11 C ATOM 283 O ASP A 18 -1.353 7.179 0.503 1.00 0.12 O ATOM 284 CB ASP A 18 -3.618 9.397 -0.089 1.00 0.25 C ATOM 285 CG ASP A 18 -4.373 10.307 -1.033 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.558 10.595 -0.766 1.00 1.91 O ATOM 287 OD2 ASP A 18 -3.795 10.730 -2.054 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.250 7.875 -1.188 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.496 8.267 -1.528 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -4.237 9.197 0.786 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -2.724 9.911 0.264 1.00 0.25 H new ATOM 292 N GLU A 19 -3.415 6.416 1.004 1.00 0.10 N ATOM 293 CA GLU A 19 -2.967 5.515 2.047 1.00 0.10 C ATOM 294 C GLU A 19 -2.167 4.376 1.431 1.00 0.08 C ATOM 295 O GLU A 19 -1.064 4.065 1.881 1.00 0.10 O ATOM 296 CB GLU A 19 -4.169 4.960 2.812 1.00 0.16 C ATOM 297 CG GLU A 19 -3.829 4.455 4.197 1.00 0.63 C ATOM 298 CD GLU A 19 -3.449 5.576 5.140 1.00 0.72 C ATOM 299 OE1 GLU A 19 -4.351 6.125 5.804 1.00 0.94 O ATOM 300 OE2 GLU A 19 -2.251 5.916 5.215 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.423 6.405 0.847 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.331 6.061 2.744 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.927 5.739 2.895 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.610 4.146 2.237 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.684 3.915 4.604 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -3.005 3.744 4.130 1.00 0.63 H new ATOM 307 N LEU A 20 -2.729 3.770 0.387 1.00 0.07 N ATOM 308 CA LEU A 20 -2.058 2.695 -0.332 1.00 0.08 C ATOM 309 C LEU A 20 -0.734 3.176 -0.918 1.00 0.08 C ATOM 310 O LEU A 20 0.267 2.472 -0.844 1.00 0.09 O ATOM 311 CB LEU A 20 -2.956 2.155 -1.449 1.00 0.10 C ATOM 312 CG LEU A 20 -2.309 1.084 -2.336 1.00 0.10 C ATOM 313 CD1 LEU A 20 -2.033 -0.182 -1.540 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.185 0.779 -3.544 1.00 0.17 C ATOM 0 H LEU A 20 -3.651 4.008 0.021 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.853 1.893 0.377 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.858 1.739 -1.001 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.268 2.988 -2.079 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.357 1.474 -2.696 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.574 -0.927 -2.190 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.357 0.046 -0.716 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.970 -0.574 -1.143 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.705 0.017 -4.158 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.156 0.416 -3.207 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.322 1.686 -4.133 1.00 0.17 H new ATOM 326 N GLN A 21 -0.736 4.373 -1.494 1.00 0.10 N ATOM 327 CA GLN A 21 0.477 4.944 -2.077 1.00 0.12 C ATOM 328 C GLN A 21 1.566 5.109 -1.025 1.00 0.09 C ATOM 329 O GLN A 21 2.705 4.674 -1.222 1.00 0.11 O ATOM 330 CB GLN A 21 0.180 6.292 -2.739 1.00 0.19 C ATOM 331 CG GLN A 21 -0.595 6.169 -4.040 1.00 1.06 C ATOM 332 CD GLN A 21 0.152 5.363 -5.085 1.00 1.66 C ATOM 333 OE1 GLN A 21 1.382 5.354 -5.118 1.00 2.34 O ATOM 334 NE2 GLN A 21 -0.585 4.680 -5.945 1.00 2.22 N ATOM 0 H GLN A 21 -1.561 4.967 -1.571 1.00 0.10 H new ATOM 0 HA GLN A 21 0.835 4.251 -2.838 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.387 6.912 -2.045 1.00 0.19 H new ATOM 0 HB3 GLN A 21 1.120 6.808 -2.933 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -1.558 5.699 -3.843 1.00 1.06 H new ATOM 0 HG3 GLN A 21 -0.801 7.165 -4.432 1.00 1.06 H new ATOM 0 HE21 GLN A 21 -1.603 4.714 -5.884 1.00 2.22 H new ATOM 0 HE22 GLN A 21 -0.136 4.119 -6.669 1.00 2.22 H new ATOM 343 N ARG A 22 1.208 5.725 0.097 1.00 0.11 N ATOM 344 CA ARG A 22 2.150 5.908 1.192 1.00 0.15 C ATOM 345 C ARG A 22 2.679 4.555 1.649 1.00 0.11 C ATOM 346 O ARG A 22 3.883 4.372 1.826 1.00 0.15 O ATOM 347 CB ARG A 22 1.486 6.634 2.363 1.00 0.25 C ATOM 348 CG ARG A 22 2.445 6.944 3.502 1.00 0.37 C ATOM 349 CD ARG A 22 1.747 7.657 4.647 1.00 0.51 C ATOM 350 NE ARG A 22 2.673 7.982 5.729 1.00 1.09 N ATOM 351 CZ ARG A 22 2.318 8.601 6.855 1.00 1.51 C ATOM 352 NH1 ARG A 22 1.063 8.990 7.038 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 3.224 8.834 7.794 1.00 2.47 N ATOM 0 H ARG A 22 0.277 6.104 0.270 1.00 0.11 H new ATOM 0 HA ARG A 22 2.980 6.518 0.837 1.00 0.15 H new ATOM 0 HB2 ARG A 22 1.048 7.565 2.003 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.667 6.023 2.743 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.888 6.017 3.867 1.00 0.37 H new ATOM 0 HG3 ARG A 22 3.262 7.564 3.131 1.00 0.37 H new ATOM 0 HD2 ARG A 22 1.285 8.572 4.277 1.00 0.51 H new ATOM 0 HD3 ARG A 22 0.945 7.028 5.032 1.00 0.51 H new ATOM 0 HE ARG A 22 3.652 7.719 5.616 1.00 1.09 H new ATOM 0 HH11 ARG A 22 0.365 8.816 6.315 1.00 1.42 H new ATOM 0 HH12 ARG A 22 0.796 9.463 7.901 1.00 1.42 H new ATOM 0 HH21 ARG A 22 4.191 8.540 7.654 1.00 2.47 H new ATOM 0 HH22 ARG A 22 2.955 9.307 8.656 1.00 2.47 H new ATOM 367 N HIS A 23 1.766 3.603 1.797 1.00 0.10 N ATOM 368 CA HIS A 23 2.118 2.255 2.205 1.00 0.10 C ATOM 369 C HIS A 23 3.074 1.612 1.201 1.00 0.11 C ATOM 370 O HIS A 23 4.054 0.983 1.590 1.00 0.17 O ATOM 371 CB HIS A 23 0.856 1.395 2.363 1.00 0.12 C ATOM 372 CG HIS A 23 1.155 -0.063 2.473 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.361 -0.741 3.670 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.362 -0.965 1.487 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.697 -2.006 3.366 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.706 -2.155 2.067 1.00 0.15 N ATOM 0 H HIS A 23 0.769 3.745 1.638 1.00 0.10 H new ATOM 0 HA HIS A 23 2.624 2.315 3.168 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.312 1.717 3.251 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.199 1.562 1.509 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.273 -0.349 4.608 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.272 -0.778 0.427 1.00 0.12 H new ATOM 0 HE1 HIS A 23 1.925 -2.780 4.084 1.00 0.19 H new ATOM 384 N LYS A 24 2.781 1.764 -0.086 1.00 0.10 N ATOM 385 CA LYS A 24 3.613 1.185 -1.142 1.00 0.14 C ATOM 386 C LYS A 24 5.060 1.630 -1.002 1.00 0.15 C ATOM 387 O LYS A 24 5.988 0.890 -1.348 1.00 0.17 O ATOM 388 CB LYS A 24 3.096 1.579 -2.529 1.00 0.22 C ATOM 389 CG LYS A 24 1.845 0.835 -2.972 1.00 0.28 C ATOM 390 CD LYS A 24 2.116 -0.646 -3.171 1.00 1.08 C ATOM 391 CE LYS A 24 0.937 -1.345 -3.823 1.00 1.23 C ATOM 392 NZ LYS A 24 1.196 -2.794 -4.021 1.00 1.43 N1+ ATOM 0 H LYS A 24 1.972 2.284 -0.427 1.00 0.10 H new ATOM 0 HA LYS A 24 3.560 0.101 -1.037 1.00 0.14 H new ATOM 0 HB2 LYS A 24 2.888 2.649 -2.535 1.00 0.22 H new ATOM 0 HB3 LYS A 24 3.885 1.404 -3.260 1.00 0.22 H new ATOM 0 HG2 LYS A 24 1.061 0.965 -2.226 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.475 1.266 -3.902 1.00 0.28 H new ATOM 0 HD2 LYS A 24 3.004 -0.774 -3.790 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.329 -1.111 -2.208 1.00 1.08 H new ATOM 0 HE2 LYS A 24 0.050 -1.216 -3.203 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.725 -0.879 -4.785 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.466 -3.195 -4.644 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 2.132 -2.923 -4.456 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 1.172 -3.280 -3.102 1.00 1.43 H new ATOM 406 N ARG A 25 5.250 2.825 -0.463 1.00 0.17 N ATOM 407 CA ARG A 25 6.578 3.386 -0.319 1.00 0.22 C ATOM 408 C ARG A 25 7.313 2.812 0.894 1.00 0.25 C ATOM 409 O ARG A 25 8.343 3.337 1.313 1.00 0.39 O ATOM 410 CB ARG A 25 6.487 4.907 -0.264 1.00 0.33 C ATOM 411 CG ARG A 25 5.980 5.485 -1.574 1.00 0.46 C ATOM 412 CD ARG A 25 5.845 6.994 -1.538 1.00 0.63 C ATOM 413 NE ARG A 25 5.498 7.519 -2.856 1.00 1.40 N ATOM 414 CZ ARG A 25 4.731 8.584 -3.069 1.00 2.00 C ATOM 415 NH1 ARG A 25 4.234 9.270 -2.049 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 4.461 8.960 -4.312 1.00 2.90 N ATOM 0 H ARG A 25 4.498 3.423 -0.119 1.00 0.17 H new ATOM 0 HA ARG A 25 7.170 3.105 -1.190 1.00 0.22 H new ATOM 0 HB2 ARG A 25 5.821 5.203 0.547 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.469 5.323 -0.038 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.662 5.205 -2.377 1.00 0.46 H new ATOM 0 HG3 ARG A 25 5.012 5.044 -1.810 1.00 0.46 H new ATOM 0 HD2 ARG A 25 5.079 7.277 -0.816 1.00 0.63 H new ATOM 0 HD3 ARG A 25 6.781 7.439 -1.200 1.00 0.63 H new ATOM 0 HE ARG A 25 5.871 7.034 -3.672 1.00 1.40 H new ATOM 0 HH11 ARG A 25 4.439 8.982 -1.092 1.00 1.85 H new ATOM 0 HH12 ARG A 25 3.646 10.086 -2.221 1.00 1.85 H new ATOM 0 HH21 ARG A 25 4.841 8.433 -5.098 1.00 2.90 H new ATOM 0 HH22 ARG A 25 3.873 9.776 -4.482 1.00 2.90 H new ATOM 430 N THR A 26 6.775 1.734 1.457 1.00 0.25 N ATOM 431 CA THR A 26 7.516 0.934 2.422 1.00 0.32 C ATOM 432 C THR A 26 8.223 -0.204 1.692 1.00 0.33 C ATOM 433 O THR A 26 9.322 -0.617 2.065 1.00 0.47 O ATOM 434 CB THR A 26 6.609 0.353 3.528 1.00 0.41 C ATOM 435 OG1 THR A 26 5.632 -0.533 2.966 1.00 0.83 O ATOM 436 CG2 THR A 26 5.909 1.464 4.292 1.00 0.59 C ATOM 0 H THR A 26 5.832 1.397 1.262 1.00 0.25 H new ATOM 0 HA THR A 26 8.240 1.589 2.908 1.00 0.32 H new ATOM 0 HB THR A 26 7.241 -0.205 4.218 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.819 -0.030 2.751 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.276 1.030 5.066 1.00 0.59 H new ATOM 0 HG22 THR A 26 6.653 2.113 4.754 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.295 2.047 3.605 1.00 0.59 H new ATOM 444 N HIS A 27 7.584 -0.697 0.633 1.00 0.28 N ATOM 445 CA HIS A 27 8.181 -1.720 -0.213 1.00 0.30 C ATOM 446 C HIS A 27 9.177 -1.063 -1.156 1.00 0.34 C ATOM 447 O HIS A 27 10.263 -1.583 -1.401 1.00 0.38 O ATOM 448 CB HIS A 27 7.119 -2.456 -1.043 1.00 0.30 C ATOM 449 CG HIS A 27 6.036 -3.125 -0.253 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.218 -4.262 0.528 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.715 -2.824 -0.175 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.020 -4.610 1.036 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.110 -3.765 0.629 1.00 0.24 N ATOM 0 H HIS A 27 6.652 -0.402 0.343 1.00 0.28 H new ATOM 0 HA HIS A 27 8.677 -2.447 0.430 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.659 -1.743 -1.727 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.617 -3.208 -1.654 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.102 -4.746 0.688 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.224 -1.992 -0.659 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.839 -5.457 1.681 1.00 0.34 H new ATOM 461 N THR A 28 8.789 0.098 -1.666 1.00 0.39 N ATOM 462 CA THR A 28 9.612 0.849 -2.598 1.00 0.51 C ATOM 463 C THR A 28 10.145 2.123 -1.943 1.00 1.07 C ATOM 464 O THR A 28 10.087 3.214 -2.517 1.00 1.59 O ATOM 465 CB THR A 28 8.809 1.204 -3.866 1.00 1.07 C ATOM 466 OG1 THR A 28 7.539 1.773 -3.505 1.00 1.78 O ATOM 467 CG2 THR A 28 8.585 -0.030 -4.728 1.00 0.82 C ATOM 0 H THR A 28 7.898 0.543 -1.445 1.00 0.39 H new ATOM 0 HA THR A 28 10.458 0.223 -2.882 1.00 0.51 H new ATOM 0 HB THR A 28 9.384 1.932 -4.438 1.00 1.07 H new ATOM 0 HG1 THR A 28 7.038 1.996 -4.317 1.00 1.78 H new ATOM 0 HG21 THR A 28 8.017 0.245 -5.616 1.00 0.82 H new ATOM 0 HG22 THR A 28 9.548 -0.445 -5.027 1.00 0.82 H new ATOM 0 HG23 THR A 28 8.030 -0.776 -4.159 1.00 0.82 H new ATOM 475 N GLY A 29 10.663 1.977 -0.733 1.00 1.75 N ATOM 476 CA GLY A 29 11.162 3.121 0.000 1.00 2.45 C ATOM 477 C GLY A 29 12.355 2.770 0.859 1.00 3.23 C ATOM 478 O GLY A 29 12.940 1.697 0.708 1.00 3.94 O ATOM 0 H GLY A 29 10.747 1.085 -0.245 1.00 1.75 H new ATOM 0 HA2 GLY A 29 11.440 3.907 -0.702 1.00 2.45 H new ATOM 0 HA3 GLY A 29 10.368 3.522 0.630 1.00 2.45 H new ATOM 482 N GLU A 30 12.700 3.663 1.775 1.00 3.65 N ATOM 483 CA GLU A 30 13.870 3.476 2.621 1.00 4.77 C ATOM 484 C GLU A 30 13.628 2.387 3.659 1.00 5.13 C ATOM 485 O GLU A 30 14.431 1.464 3.801 1.00 5.68 O ATOM 486 CB GLU A 30 14.254 4.787 3.310 1.00 5.63 C ATOM 487 CG GLU A 30 14.742 5.859 2.352 1.00 6.09 C ATOM 488 CD GLU A 30 15.944 5.404 1.554 1.00 6.97 C ATOM 489 OE1 GLU A 30 17.063 5.419 2.102 1.00 7.32 O ATOM 490 OE2 GLU A 30 15.777 5.032 0.374 1.00 7.52 O1- ATOM 0 H GLU A 30 12.185 4.526 1.952 1.00 3.65 H new ATOM 0 HA GLU A 30 14.696 3.162 1.982 1.00 4.77 H new ATOM 0 HB2 GLU A 30 13.391 5.166 3.857 1.00 5.63 H new ATOM 0 HB3 GLU A 30 15.034 4.586 4.045 1.00 5.63 H new ATOM 0 HG2 GLU A 30 13.936 6.129 1.670 1.00 6.09 H new ATOM 0 HG3 GLU A 30 14.999 6.757 2.914 1.00 6.09 H new ATOM 497 N LYS A 31 12.527 2.497 4.385 1.00 5.24 N ATOM 498 CA LYS A 31 12.168 1.494 5.370 1.00 5.99 C ATOM 499 C LYS A 31 11.038 0.624 4.830 1.00 6.17 C ATOM 500 O LYS A 31 9.863 0.844 5.122 1.00 6.59 O ATOM 501 CB LYS A 31 11.758 2.159 6.691 1.00 6.33 C ATOM 502 CG LYS A 31 11.477 1.176 7.819 1.00 6.99 C ATOM 503 CD LYS A 31 12.697 0.327 8.148 1.00 7.69 C ATOM 504 CE LYS A 31 12.420 -0.634 9.293 1.00 8.59 C ATOM 505 NZ LYS A 31 12.056 0.080 10.546 1.00 8.93 N1+ ATOM 0 H LYS A 31 11.868 3.271 4.309 1.00 5.24 H new ATOM 0 HA LYS A 31 13.035 0.863 5.566 1.00 5.99 H new ATOM 0 HB2 LYS A 31 12.550 2.839 7.005 1.00 6.33 H new ATOM 0 HB3 LYS A 31 10.868 2.764 6.520 1.00 6.33 H new ATOM 0 HG2 LYS A 31 11.165 1.723 8.708 1.00 6.99 H new ATOM 0 HG3 LYS A 31 10.648 0.527 7.537 1.00 6.99 H new ATOM 0 HD2 LYS A 31 12.998 -0.236 7.265 1.00 7.69 H new ATOM 0 HD3 LYS A 31 13.532 0.976 8.411 1.00 7.69 H new ATOM 0 HE2 LYS A 31 11.611 -1.308 9.012 1.00 8.59 H new ATOM 0 HE3 LYS A 31 13.302 -1.250 9.470 1.00 8.59 H new ATOM 0 HZ1 LYS A 31 12.107 -0.579 11.349 1.00 8.93 H new ATOM 0 HZ2 LYS A 31 12.718 0.867 10.702 1.00 8.93 H new ATOM 0 HZ3 LYS A 31 11.088 0.452 10.465 1.00 8.93 H new HETATM 519 N NH2 A 32 11.399 -0.351 4.020 1.00 6.25 N TER 522 NH2 A 32 HETATM 523 ZN ZN A 101 2.165 -3.808 1.067 1.00 0.19 ZN