USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 264 hydrogens (13 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+ -176:sc= 0 (180deg=-0.02) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0196 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 9 TYR OH : 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 -36:sc= 0.143 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00583 USER MOD Single : A 21 GLN : amide:sc= -1.1 K(o=-1.1,f=-5.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -40:sc= 0.971 USER MOD Single : A 31 LYS NZ :NH3+ 164:sc= -0.0351 (180deg=-0.292) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.932 3.618 -1.568 1.00 0.96 N ATOM 2 CA ARG A 1 -12.061 2.484 -1.179 1.00 0.94 C ATOM 3 C ARG A 1 -11.831 2.476 0.329 1.00 0.65 C ATOM 4 O ARG A 1 -11.359 3.462 0.896 1.00 0.73 O ATOM 5 CB ARG A 1 -10.719 2.562 -1.911 1.00 1.34 C ATOM 6 CG ARG A 1 -10.806 2.269 -3.402 1.00 1.99 C ATOM 7 CD ARG A 1 -11.260 0.840 -3.670 1.00 2.56 C ATOM 8 NE ARG A 1 -11.333 0.550 -5.100 1.00 3.23 N ATOM 9 CZ ARG A 1 -12.195 -0.308 -5.648 1.00 3.93 C ATOM 10 NH1 ARG A 1 -13.069 -0.960 -4.888 1.00 4.11 N1+ ATOM 11 NH2 ARG A 1 -12.185 -0.508 -6.959 1.00 4.75 N ATOM 0 H1 ARG A 1 -13.133 3.568 -2.587 1.00 0.96 H new ATOM 0 H2 ARG A 1 -13.825 3.568 -1.037 1.00 0.96 H new ATOM 0 H3 ARG A 1 -12.451 4.515 -1.354 1.00 0.96 H new ATOM 0 HA ARG A 1 -12.563 1.559 -1.462 1.00 0.94 H new ATOM 0 HB2 ARG A 1 -10.299 3.558 -1.771 1.00 1.34 H new ATOM 0 HB3 ARG A 1 -10.026 1.856 -1.453 1.00 1.34 H new ATOM 0 HG2 ARG A 1 -11.502 2.966 -3.870 1.00 1.99 H new ATOM 0 HG3 ARG A 1 -9.832 2.434 -3.863 1.00 1.99 H new ATOM 0 HD2 ARG A 1 -10.569 0.144 -3.193 1.00 2.56 H new ATOM 0 HD3 ARG A 1 -12.238 0.679 -3.217 1.00 2.56 H new ATOM 0 HE ARG A 1 -10.683 1.035 -5.719 1.00 3.23 H new ATOM 0 HH11 ARG A 1 -13.083 -0.806 -3.880 1.00 4.11 H new ATOM 0 HH12 ARG A 1 -13.726 -1.615 -5.313 1.00 4.11 H new ATOM 0 HH21 ARG A 1 -11.519 -0.006 -7.546 1.00 4.75 H new ATOM 0 HH22 ARG A 1 -12.843 -1.164 -7.380 1.00 4.75 H new ATOM 27 N PRO A 2 -12.157 1.356 0.996 1.00 0.46 N ATOM 28 CA PRO A 2 -12.081 1.245 2.457 1.00 0.34 C ATOM 29 C PRO A 2 -10.653 1.268 3.000 1.00 0.26 C ATOM 30 O PRO A 2 -10.436 1.578 4.171 1.00 0.36 O ATOM 31 CB PRO A 2 -12.742 -0.104 2.753 1.00 0.51 C ATOM 32 CG PRO A 2 -12.598 -0.886 1.496 1.00 0.64 C ATOM 33 CD PRO A 2 -12.645 0.112 0.375 1.00 0.62 C ATOM 0 HA PRO A 2 -12.566 2.095 2.938 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -12.256 -0.607 3.589 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -13.791 0.021 3.022 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -11.658 -1.438 1.486 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -13.399 -1.619 1.399 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -12.014 -0.193 -0.460 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -13.656 0.229 -0.015 1.00 0.62 H new ATOM 41 N PHE A 3 -9.684 0.944 2.155 1.00 0.17 N ATOM 42 CA PHE A 3 -8.292 0.904 2.581 1.00 0.16 C ATOM 43 C PHE A 3 -7.473 1.926 1.810 1.00 0.18 C ATOM 44 O PHE A 3 -7.811 2.277 0.678 1.00 0.22 O ATOM 45 CB PHE A 3 -7.713 -0.501 2.392 1.00 0.16 C ATOM 46 CG PHE A 3 -8.460 -1.552 3.163 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.441 -2.314 2.551 1.00 0.20 C ATOM 48 CD2 PHE A 3 -8.170 -1.788 4.495 1.00 0.27 C ATOM 49 CE1 PHE A 3 -10.117 -3.291 3.254 1.00 0.27 C ATOM 50 CE2 PHE A 3 -8.846 -2.761 5.204 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.865 -3.474 4.595 1.00 0.33 C ATOM 0 H PHE A 3 -9.835 0.706 1.175 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.247 1.154 3.641 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.729 -0.755 1.332 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.669 -0.503 2.704 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.680 -2.142 1.512 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.406 -1.204 4.986 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.844 -3.912 2.752 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.581 -2.965 6.231 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.459 -4.170 5.169 1.00 0.33 H new HETATM 61 N NLE A 4 -6.409 2.412 2.427 1.00 0.23 N HETATM 62 CA NLE A 4 -5.552 3.400 1.796 1.00 0.27 C HETATM 63 C NLE A 4 -4.137 3.329 2.357 1.00 0.27 C HETATM 64 O NLE A 4 -3.938 3.163 3.562 1.00 0.29 O HETATM 65 CB NLE A 4 -6.127 4.804 2.000 1.00 0.32 C HETATM 66 CG NLE A 4 -5.314 5.908 1.338 1.00 0.46 C HETATM 67 CD NLE A 4 -5.943 7.272 1.563 1.00 0.69 C HETATM 68 CE NLE A 4 -5.079 8.355 0.954 1.00 0.80 C HETATM 0 HG3 NLE A 4 -4.300 5.904 1.737 1.00 0.46 H new HETATM 0 HG2 NLE A 4 -5.237 5.713 0.268 1.00 0.46 H new HETATM 0 HE3 NLE A 4 -4.093 8.337 1.418 1.00 0.80 H new HETATM 0 HE2 NLE A 4 -4.979 8.182 -0.117 1.00 0.80 H new HETATM 0 HE1 NLE A 4 -5.542 9.327 1.123 1.00 0.80 H new HETATM 0 HD3 NLE A 4 -6.938 7.299 1.119 1.00 0.69 H new HETATM 0 HD2 NLE A 4 -6.065 7.452 2.631 1.00 0.69 H new HETATM 0 HB3 NLE A 4 -7.143 4.830 1.607 1.00 0.32 H new HETATM 0 HB2 NLE A 4 -6.193 5.007 3.069 1.00 0.32 H new HETATM 0 HA NLE A 4 -5.510 3.183 0.729 1.00 0.27 H new HETATM 0 H NLE A 4 -6.031 1.792 3.143 1.00 0.23 H new ATOM 80 N CYS A 5 -3.167 3.430 1.463 1.00 0.30 N ATOM 81 CA CYS A 5 -1.765 3.497 1.838 1.00 0.37 C ATOM 82 C CYS A 5 -1.444 4.861 2.435 1.00 0.50 C ATOM 83 O CYS A 5 -1.755 5.896 1.846 1.00 1.46 O ATOM 84 CB CYS A 5 -0.885 3.233 0.614 1.00 0.41 C ATOM 85 SG CYS A 5 0.878 3.487 0.896 1.00 0.53 S ATOM 0 H CYS A 5 -3.330 3.468 0.457 1.00 0.30 H new ATOM 0 HA CYS A 5 -1.563 2.733 2.589 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -1.043 2.207 0.282 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.208 3.884 -0.198 1.00 0.41 H new ATOM 90 N THR A 6 -0.822 4.854 3.602 1.00 0.57 N ATOM 91 CA THR A 6 -0.506 6.082 4.309 1.00 0.58 C ATOM 92 C THR A 6 0.927 6.535 4.045 1.00 0.51 C ATOM 93 O THR A 6 1.473 7.358 4.782 1.00 0.63 O ATOM 94 CB THR A 6 -0.715 5.901 5.822 1.00 0.71 C ATOM 95 OG1 THR A 6 -0.151 4.648 6.242 1.00 1.08 O ATOM 96 CG2 THR A 6 -2.194 5.939 6.174 1.00 0.85 C ATOM 0 H THR A 6 -0.524 4.005 4.082 1.00 0.57 H new ATOM 0 HA THR A 6 -1.182 6.851 3.935 1.00 0.58 H new ATOM 0 HB THR A 6 -0.216 6.721 6.339 1.00 0.71 H new ATOM 0 HG1 THR A 6 -0.284 4.536 7.206 1.00 1.08 H new ATOM 0 HG21 THR A 6 -2.316 5.809 7.249 1.00 0.85 H new ATOM 0 HG22 THR A 6 -2.615 6.899 5.875 1.00 0.85 H new ATOM 0 HG23 THR A 6 -2.713 5.136 5.650 1.00 0.85 H new ATOM 104 N TRP A 7 1.545 6.002 2.997 1.00 0.39 N ATOM 105 CA TRP A 7 2.899 6.399 2.654 1.00 0.32 C ATOM 106 C TRP A 7 2.885 7.749 1.947 1.00 0.26 C ATOM 107 O TRP A 7 2.047 8.000 1.070 1.00 0.25 O ATOM 108 CB TRP A 7 3.574 5.354 1.774 1.00 0.27 C ATOM 109 CG TRP A 7 5.059 5.531 1.697 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.753 6.306 0.814 1.00 0.34 C ATOM 111 CD2 TRP A 7 6.033 4.918 2.544 1.00 0.42 C ATOM 112 NE1 TRP A 7 7.099 6.213 1.062 1.00 0.43 N ATOM 113 CE2 TRP A 7 7.298 5.364 2.118 1.00 0.47 C ATOM 114 CE3 TRP A 7 5.957 4.035 3.622 1.00 0.54 C ATOM 115 CZ2 TRP A 7 8.476 4.952 2.735 1.00 0.60 C ATOM 116 CZ3 TRP A 7 7.126 3.627 4.231 1.00 0.67 C ATOM 117 CH2 TRP A 7 8.370 4.084 3.787 1.00 0.69 C ATOM 0 H TRP A 7 1.134 5.303 2.379 1.00 0.39 H new ATOM 0 HA TRP A 7 3.471 6.483 3.578 1.00 0.32 H new ATOM 0 HB2 TRP A 7 3.351 4.360 2.162 1.00 0.27 H new ATOM 0 HB3 TRP A 7 3.154 5.406 0.769 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.308 6.905 0.034 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.832 6.697 0.544 1.00 0.43 H new ATOM 0 HE3 TRP A 7 5.000 3.677 3.973 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 9.439 5.305 2.395 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 7.079 2.943 5.065 1.00 0.67 H new ATOM 0 HH2 TRP A 7 9.266 3.745 4.285 1.00 0.69 H new ATOM 128 N SER A 8 3.823 8.599 2.344 1.00 0.31 N ATOM 129 CA SER A 8 3.936 9.956 1.834 1.00 0.32 C ATOM 130 C SER A 8 4.001 9.983 0.308 1.00 0.24 C ATOM 131 O SER A 8 4.782 9.245 -0.298 1.00 0.25 O ATOM 132 CB SER A 8 5.190 10.601 2.418 1.00 0.44 C ATOM 133 OG SER A 8 5.267 10.376 3.818 1.00 1.21 O ATOM 0 H SER A 8 4.533 8.362 3.036 1.00 0.31 H new ATOM 0 HA SER A 8 3.048 10.513 2.134 1.00 0.32 H new ATOM 0 HB2 SER A 8 6.075 10.193 1.930 1.00 0.44 H new ATOM 0 HB3 SER A 8 5.181 11.672 2.217 1.00 0.44 H new ATOM 0 HG SER A 8 6.078 10.796 4.173 1.00 1.21 H new ATOM 139 N TYR A 9 3.151 10.821 -0.296 1.00 0.28 N ATOM 140 CA TYR A 9 3.116 11.033 -1.750 1.00 0.33 C ATOM 141 C TYR A 9 2.514 9.847 -2.498 1.00 0.32 C ATOM 142 O TYR A 9 2.205 9.950 -3.686 1.00 0.58 O ATOM 143 CB TYR A 9 4.509 11.351 -2.299 1.00 0.40 C ATOM 144 CG TYR A 9 4.993 12.741 -1.958 1.00 0.89 C ATOM 145 CD1 TYR A 9 5.557 13.022 -0.719 1.00 1.47 C ATOM 146 CD2 TYR A 9 4.884 13.773 -2.879 1.00 1.03 C ATOM 147 CE1 TYR A 9 5.997 14.295 -0.409 1.00 2.14 C ATOM 148 CE2 TYR A 9 5.321 15.046 -2.576 1.00 1.69 C ATOM 149 CZ TYR A 9 5.876 15.302 -1.342 1.00 2.23 C ATOM 150 OH TYR A 9 6.314 16.573 -1.040 1.00 2.92 O ATOM 0 H TYR A 9 2.463 11.376 0.213 1.00 0.28 H new ATOM 0 HA TYR A 9 2.467 11.892 -1.919 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.219 10.622 -1.908 1.00 0.40 H new ATOM 0 HB3 TYR A 9 4.498 11.235 -3.383 1.00 0.40 H new ATOM 0 HD1 TYR A 9 5.653 12.233 0.013 1.00 1.47 H new ATOM 0 HD2 TYR A 9 4.450 13.577 -3.848 1.00 1.03 H new ATOM 0 HE1 TYR A 9 6.433 14.499 0.558 1.00 2.14 H new ATOM 0 HE2 TYR A 9 5.228 15.839 -3.304 1.00 1.69 H new ATOM 0 HH TYR A 9 6.157 17.164 -1.806 1.00 2.92 H new ATOM 160 N CYS A 10 2.336 8.731 -1.813 1.00 0.23 N ATOM 161 CA CYS A 10 1.746 7.562 -2.429 1.00 0.21 C ATOM 162 C CYS A 10 0.227 7.640 -2.329 1.00 0.16 C ATOM 163 O CYS A 10 -0.453 7.867 -3.335 1.00 0.21 O ATOM 164 CB CYS A 10 2.273 6.291 -1.766 1.00 0.27 C ATOM 165 SG CYS A 10 1.716 4.756 -2.536 1.00 0.27 S ATOM 0 H CYS A 10 2.592 8.612 -0.833 1.00 0.23 H new ATOM 0 HA CYS A 10 2.024 7.531 -3.483 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.363 6.315 -1.780 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.967 6.289 -0.720 1.00 0.27 H new ATOM 170 N GLY A 11 -0.293 7.486 -1.109 1.00 0.18 N ATOM 171 CA GLY A 11 -1.729 7.553 -0.882 1.00 0.24 C ATOM 172 C GLY A 11 -2.528 6.684 -1.837 1.00 0.24 C ATOM 173 O GLY A 11 -3.539 7.115 -2.379 1.00 0.34 O ATOM 0 H GLY A 11 0.261 7.315 -0.270 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -1.943 7.247 0.142 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -2.058 8.587 -0.981 1.00 0.24 H new ATOM 177 N LYS A 12 -2.066 5.462 -2.053 1.00 0.19 N ATOM 178 CA LYS A 12 -2.731 4.554 -2.973 1.00 0.20 C ATOM 179 C LYS A 12 -3.878 3.838 -2.266 1.00 0.21 C ATOM 180 O LYS A 12 -3.679 3.209 -1.229 1.00 0.25 O ATOM 181 CB LYS A 12 -1.715 3.558 -3.540 1.00 0.18 C ATOM 182 CG LYS A 12 -2.218 2.776 -4.739 1.00 0.22 C ATOM 183 CD LYS A 12 -1.079 2.062 -5.450 1.00 0.29 C ATOM 184 CE LYS A 12 -1.571 1.292 -6.666 1.00 0.65 C ATOM 185 NZ LYS A 12 -0.452 0.645 -7.402 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.235 5.077 -1.604 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.153 5.120 -3.803 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -0.812 4.098 -3.825 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.432 2.857 -2.755 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -2.961 2.047 -4.415 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -2.716 3.452 -5.434 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.329 2.790 -5.759 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -0.591 1.376 -4.758 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -2.285 0.532 -6.350 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -2.102 1.970 -7.335 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -0.828 0.130 -8.224 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 0.217 1.372 -7.726 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 0.039 -0.021 -6.772 1.00 1.58 H new ATOM 199 N ARG A 13 -5.079 3.956 -2.819 1.00 0.23 N ATOM 200 CA ARG A 13 -6.273 3.385 -2.194 1.00 0.24 C ATOM 201 C ARG A 13 -6.471 1.929 -2.602 1.00 0.17 C ATOM 202 O ARG A 13 -6.115 1.536 -3.713 1.00 0.20 O ATOM 203 CB ARG A 13 -7.528 4.189 -2.560 1.00 0.36 C ATOM 204 CG ARG A 13 -7.587 5.588 -1.958 1.00 1.04 C ATOM 205 CD ARG A 13 -6.709 6.574 -2.712 1.00 1.28 C ATOM 206 NE ARG A 13 -6.819 7.932 -2.181 1.00 1.98 N ATOM 207 CZ ARG A 13 -6.197 8.988 -2.705 1.00 2.53 C ATOM 208 NH1 ARG A 13 -5.438 8.847 -3.787 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -6.334 10.186 -2.149 1.00 3.50 N ATOM 0 H ARG A 13 -5.255 4.441 -3.699 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.121 3.432 -1.116 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -7.585 4.273 -3.645 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -8.407 3.632 -2.236 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -8.618 5.942 -1.966 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -7.272 5.547 -0.915 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -5.670 6.248 -2.658 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -6.988 6.574 -3.766 1.00 1.28 H new ATOM 0 HE ARG A 13 -7.407 8.080 -1.361 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -5.330 7.929 -4.218 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -4.963 9.657 -4.186 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -6.916 10.300 -1.319 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -5.857 10.993 -2.552 1.00 3.50 H new ATOM 223 N PHE A 14 -7.049 1.136 -1.703 1.00 0.14 N ATOM 224 CA PHE A 14 -7.289 -0.282 -1.956 1.00 0.12 C ATOM 225 C PHE A 14 -8.650 -0.706 -1.428 1.00 0.13 C ATOM 226 O PHE A 14 -9.317 0.044 -0.710 1.00 0.20 O ATOM 227 CB PHE A 14 -6.200 -1.128 -1.305 1.00 0.15 C ATOM 228 CG PHE A 14 -4.842 -0.842 -1.855 1.00 0.16 C ATOM 229 CD1 PHE A 14 -3.951 -0.062 -1.150 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.466 -1.341 -3.088 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.705 0.216 -1.663 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.221 -1.067 -3.606 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.341 -0.288 -2.892 1.00 0.22 C ATOM 0 H PHE A 14 -7.362 1.455 -0.786 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.270 -0.438 -3.035 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.198 -0.946 -0.230 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.431 -2.183 -1.449 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.233 0.335 -0.186 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.156 -1.952 -3.650 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.014 0.828 -1.103 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.936 -1.462 -4.570 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.363 -0.071 -3.296 1.00 0.22 H new ATOM 243 N THR A 15 -9.055 -1.915 -1.780 1.00 0.15 N ATOM 244 CA THR A 15 -10.368 -2.406 -1.419 1.00 0.16 C ATOM 245 C THR A 15 -10.266 -3.645 -0.531 1.00 0.15 C ATOM 246 O THR A 15 -11.263 -4.098 0.032 1.00 0.24 O ATOM 247 CB THR A 15 -11.209 -2.710 -2.679 1.00 0.30 C ATOM 248 OG1 THR A 15 -12.576 -2.948 -2.323 1.00 1.39 O ATOM 249 CG2 THR A 15 -10.662 -3.910 -3.437 1.00 1.29 C ATOM 0 H THR A 15 -8.490 -2.573 -2.316 1.00 0.15 H new ATOM 0 HA THR A 15 -10.871 -1.623 -0.852 1.00 0.16 H new ATOM 0 HB THR A 15 -11.151 -1.838 -3.330 1.00 0.30 H new ATOM 0 HG1 THR A 15 -12.613 -3.425 -1.468 1.00 1.39 H new ATOM 0 HG21 THR A 15 -11.277 -4.096 -4.317 1.00 1.29 H new ATOM 0 HG22 THR A 15 -9.637 -3.708 -3.747 1.00 1.29 H new ATOM 0 HG23 THR A 15 -10.679 -4.787 -2.791 1.00 1.29 H new ATOM 257 N ARG A 16 -9.060 -4.188 -0.408 1.00 0.17 N ATOM 258 CA ARG A 16 -8.817 -5.321 0.481 1.00 0.27 C ATOM 259 C ARG A 16 -7.634 -5.037 1.401 1.00 0.21 C ATOM 260 O ARG A 16 -6.704 -4.314 1.034 1.00 0.21 O ATOM 261 CB ARG A 16 -8.566 -6.604 -0.317 1.00 0.45 C ATOM 262 CG ARG A 16 -9.773 -7.083 -1.105 1.00 0.85 C ATOM 263 CD ARG A 16 -9.463 -8.345 -1.893 1.00 0.79 C ATOM 264 NE ARG A 16 -10.629 -8.835 -2.625 1.00 1.28 N ATOM 265 CZ ARG A 16 -10.589 -9.822 -3.517 1.00 1.66 C ATOM 266 NH1 ARG A 16 -9.437 -10.414 -3.806 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -11.705 -10.217 -4.123 1.00 2.76 N ATOM 0 H ARG A 16 -8.235 -3.863 -0.912 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.710 -5.465 1.089 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -7.738 -6.436 -1.006 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -8.256 -7.392 0.369 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -10.601 -7.274 -0.422 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -10.097 -6.298 -1.788 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -8.653 -8.144 -2.594 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -9.111 -9.120 -1.212 1.00 0.79 H new ATOM 0 HE ARG A 16 -11.530 -8.393 -2.441 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -8.579 -10.113 -3.344 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -9.410 -11.170 -4.490 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -12.592 -9.763 -3.904 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -11.674 -10.973 -4.807 1.00 2.76 H new ATOM 281 N SER A 17 -7.675 -5.615 2.593 1.00 0.26 N ATOM 282 CA SER A 17 -6.643 -5.389 3.591 1.00 0.28 C ATOM 283 C SER A 17 -5.335 -6.056 3.182 1.00 0.23 C ATOM 284 O SER A 17 -4.275 -5.437 3.239 1.00 0.21 O ATOM 285 CB SER A 17 -7.110 -5.910 4.949 1.00 0.40 C ATOM 286 OG SER A 17 -7.590 -7.239 4.848 1.00 1.27 O ATOM 0 H SER A 17 -8.417 -6.247 2.892 1.00 0.26 H new ATOM 0 HA SER A 17 -6.462 -4.317 3.667 1.00 0.28 H new ATOM 0 HB2 SER A 17 -6.285 -5.871 5.660 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.897 -5.264 5.339 1.00 0.40 H new ATOM 0 HG SER A 17 -7.881 -7.550 5.731 1.00 1.27 H new ATOM 292 N ASP A 18 -5.421 -7.310 2.747 1.00 0.25 N ATOM 293 CA ASP A 18 -4.250 -8.049 2.279 1.00 0.22 C ATOM 294 C ASP A 18 -3.657 -7.366 1.056 1.00 0.17 C ATOM 295 O ASP A 18 -2.446 -7.382 0.844 1.00 0.16 O ATOM 296 CB ASP A 18 -4.620 -9.498 1.944 1.00 0.29 C ATOM 297 CG ASP A 18 -5.630 -9.610 0.817 1.00 1.32 C ATOM 298 OD1 ASP A 18 -6.826 -9.333 1.048 1.00 2.08 O ATOM 299 OD2 ASP A 18 -5.229 -9.972 -0.309 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.293 -7.838 2.708 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.508 -8.059 3.077 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.717 -10.043 1.670 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -5.024 -9.979 2.835 1.00 0.29 H new ATOM 304 N GLU A 19 -4.528 -6.752 0.276 1.00 0.17 N ATOM 305 CA GLU A 19 -4.136 -5.991 -0.896 1.00 0.17 C ATOM 306 C GLU A 19 -3.251 -4.811 -0.489 1.00 0.12 C ATOM 307 O GLU A 19 -2.180 -4.594 -1.063 1.00 0.14 O ATOM 308 CB GLU A 19 -5.403 -5.517 -1.614 1.00 0.26 C ATOM 309 CG GLU A 19 -5.167 -4.663 -2.841 1.00 0.35 C ATOM 310 CD GLU A 19 -6.474 -4.210 -3.470 1.00 1.04 C ATOM 311 OE1 GLU A 19 -6.644 -4.386 -4.696 1.00 1.02 O ATOM 312 OE2 GLU A 19 -7.343 -3.697 -2.737 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.535 -6.768 0.439 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.554 -6.615 -1.574 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.985 -6.391 -1.906 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -6.011 -4.951 -0.908 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -4.573 -3.791 -2.569 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -4.588 -5.228 -3.572 1.00 0.35 H new ATOM 319 N LEU A 20 -3.695 -4.070 0.522 1.00 0.12 N ATOM 320 CA LEU A 20 -2.928 -2.952 1.059 1.00 0.13 C ATOM 321 C LEU A 20 -1.647 -3.431 1.742 1.00 0.13 C ATOM 322 O LEU A 20 -0.581 -2.860 1.533 1.00 0.16 O ATOM 323 CB LEU A 20 -3.784 -2.151 2.045 1.00 0.16 C ATOM 324 CG LEU A 20 -3.021 -1.121 2.881 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.380 -0.070 1.992 1.00 0.23 C ATOM 326 CD2 LEU A 20 -3.950 -0.466 3.885 1.00 0.26 C ATOM 0 H LEU A 20 -4.589 -4.226 0.988 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.643 -2.309 0.226 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.566 -1.636 1.487 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.280 -2.848 2.720 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.229 -1.640 3.421 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.844 0.651 2.609 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.682 -0.550 1.306 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.153 0.445 1.422 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.394 0.264 4.473 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.761 0.035 3.357 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.363 -1.226 4.548 1.00 0.26 H new ATOM 338 N GLN A 21 -1.756 -4.478 2.554 1.00 0.14 N ATOM 339 CA GLN A 21 -0.600 -5.011 3.277 1.00 0.18 C ATOM 340 C GLN A 21 0.494 -5.430 2.301 1.00 0.13 C ATOM 341 O GLN A 21 1.675 -5.117 2.495 1.00 0.14 O ATOM 342 CB GLN A 21 -1.000 -6.209 4.144 1.00 0.26 C ATOM 343 CG GLN A 21 -1.987 -5.881 5.256 1.00 1.03 C ATOM 344 CD GLN A 21 -1.397 -5.017 6.355 1.00 1.68 C ATOM 345 OE1 GLN A 21 -0.501 -4.204 6.123 1.00 2.43 O ATOM 346 NE2 GLN A 21 -1.894 -5.194 7.567 1.00 2.23 N ATOM 0 H GLN A 21 -2.629 -4.975 2.729 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.220 -4.221 3.925 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.435 -6.976 3.503 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -0.101 -6.637 4.588 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -2.849 -5.370 4.827 1.00 1.03 H new ATOM 0 HG3 GLN A 21 -2.352 -6.811 5.692 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -2.636 -5.877 7.719 1.00 2.23 H new ATOM 0 HE22 GLN A 21 -1.536 -4.647 8.350 1.00 2.23 H new ATOM 355 N ARG A 22 0.082 -6.134 1.253 1.00 0.13 N ATOM 356 CA ARG A 22 0.983 -6.561 0.194 1.00 0.15 C ATOM 357 C ARG A 22 1.663 -5.352 -0.431 1.00 0.13 C ATOM 358 O ARG A 22 2.881 -5.328 -0.603 1.00 0.17 O ATOM 359 CB ARG A 22 0.196 -7.326 -0.868 1.00 0.25 C ATOM 360 CG ARG A 22 1.048 -7.937 -1.963 1.00 1.01 C ATOM 361 CD ARG A 22 0.180 -8.413 -3.117 1.00 1.50 C ATOM 362 NE ARG A 22 -0.943 -9.235 -2.659 1.00 2.22 N ATOM 363 CZ ARG A 22 -2.225 -8.940 -2.885 1.00 3.08 C ATOM 364 NH1 ARG A 22 -2.556 -7.814 -3.510 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 -3.179 -9.760 -2.467 1.00 3.93 N ATOM 0 H ARG A 22 -0.886 -6.424 1.115 1.00 0.13 H new ATOM 0 HA ARG A 22 1.748 -7.214 0.614 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.371 -8.119 -0.381 1.00 0.25 H new ATOM 0 HB3 ARG A 22 -0.528 -6.650 -1.323 1.00 0.25 H new ATOM 0 HG2 ARG A 22 1.769 -7.202 -2.322 1.00 1.01 H new ATOM 0 HG3 ARG A 22 1.619 -8.774 -1.562 1.00 1.01 H new ATOM 0 HD2 ARG A 22 -0.202 -7.550 -3.663 1.00 1.50 H new ATOM 0 HD3 ARG A 22 0.789 -8.988 -3.815 1.00 1.50 H new ATOM 0 HE ARG A 22 -0.732 -10.085 -2.135 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -1.828 -7.170 -3.820 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -3.538 -7.594 -3.680 1.00 3.46 H new ATOM 0 HH21 ARG A 22 -2.934 -10.617 -1.972 1.00 3.93 H new ATOM 0 HH22 ARG A 22 -4.158 -9.533 -2.640 1.00 3.93 H new ATOM 379 N HIS A 23 0.858 -4.344 -0.742 1.00 0.13 N ATOM 380 CA HIS A 23 1.355 -3.113 -1.334 1.00 0.16 C ATOM 381 C HIS A 23 2.390 -2.447 -0.429 1.00 0.19 C ATOM 382 O HIS A 23 3.461 -2.071 -0.887 1.00 0.25 O ATOM 383 CB HIS A 23 0.193 -2.151 -1.615 1.00 0.15 C ATOM 384 CG HIS A 23 0.639 -0.754 -1.921 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.898 -0.269 -3.200 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.937 0.255 -1.068 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.357 0.990 -3.072 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.388 1.319 -1.808 1.00 0.19 N ATOM 0 H HIS A 23 -0.151 -4.358 -0.591 1.00 0.13 H new ATOM 0 HA HIS A 23 1.842 -3.362 -2.277 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.389 -2.531 -2.455 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.470 -2.132 -0.750 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.764 -0.776 -4.075 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.837 0.227 0.007 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.654 1.630 -3.889 1.00 0.18 H new ATOM 396 N LYS A 24 2.071 -2.315 0.856 1.00 0.19 N ATOM 397 CA LYS A 24 2.954 -1.624 1.800 1.00 0.25 C ATOM 398 C LYS A 24 4.343 -2.251 1.829 1.00 0.23 C ATOM 399 O LYS A 24 5.341 -1.579 2.125 1.00 0.28 O ATOM 400 CB LYS A 24 2.357 -1.624 3.207 1.00 0.32 C ATOM 401 CG LYS A 24 1.044 -0.866 3.313 1.00 0.37 C ATOM 402 CD LYS A 24 0.612 -0.676 4.759 1.00 0.54 C ATOM 403 CE LYS A 24 1.584 0.213 5.524 1.00 1.15 C ATOM 404 NZ LYS A 24 1.132 0.461 6.916 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.211 -2.675 1.269 1.00 0.19 H new ATOM 0 HA LYS A 24 3.049 -0.594 1.455 1.00 0.25 H new ATOM 0 HB2 LYS A 24 2.198 -2.654 3.525 1.00 0.32 H new ATOM 0 HB3 LYS A 24 3.077 -1.185 3.898 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.148 0.108 2.834 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.268 -1.407 2.771 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -0.384 -0.234 4.786 1.00 0.54 H new ATOM 0 HD3 LYS A 24 0.544 -1.647 5.249 1.00 0.54 H new ATOM 0 HE2 LYS A 24 2.568 -0.256 5.540 1.00 1.15 H new ATOM 0 HE3 LYS A 24 1.692 1.164 5.003 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 1.821 1.070 7.402 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 0.205 0.931 6.901 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 1.053 -0.444 7.422 1.00 1.57 H new ATOM 418 N ARG A 25 4.409 -3.534 1.488 1.00 0.20 N ATOM 419 CA ARG A 25 5.673 -4.247 1.471 1.00 0.22 C ATOM 420 C ARG A 25 6.599 -3.710 0.379 1.00 0.32 C ATOM 421 O ARG A 25 7.812 -3.922 0.426 1.00 0.47 O ATOM 422 CB ARG A 25 5.435 -5.746 1.279 1.00 0.21 C ATOM 423 CG ARG A 25 4.681 -6.384 2.434 1.00 0.26 C ATOM 424 CD ARG A 25 4.519 -7.883 2.247 1.00 0.77 C ATOM 425 NE ARG A 25 5.803 -8.581 2.256 1.00 1.30 N ATOM 426 CZ ARG A 25 5.936 -9.893 2.444 1.00 1.94 C ATOM 427 NH1 ARG A 25 4.866 -10.653 2.640 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 7.141 -10.446 2.433 1.00 2.76 N ATOM 0 H ARG A 25 3.601 -4.097 1.221 1.00 0.20 H new ATOM 0 HA ARG A 25 6.162 -4.088 2.432 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.876 -5.904 0.357 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.395 -6.248 1.159 1.00 0.21 H new ATOM 0 HG2 ARG A 25 5.213 -6.190 3.366 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.698 -5.921 2.525 1.00 0.26 H new ATOM 0 HD2 ARG A 25 3.886 -8.280 3.040 1.00 0.77 H new ATOM 0 HD3 ARG A 25 4.008 -8.077 1.304 1.00 0.77 H new ATOM 0 HE ARG A 25 6.649 -8.030 2.109 1.00 1.30 H new ATOM 0 HH11 ARG A 25 3.937 -10.233 2.647 1.00 2.22 H new ATOM 0 HH12 ARG A 25 4.973 -11.657 2.783 1.00 2.22 H new ATOM 0 HH21 ARG A 25 7.967 -9.867 2.281 1.00 2.76 H new ATOM 0 HH22 ARG A 25 7.242 -11.451 2.577 1.00 2.76 H new ATOM 442 N THR A 26 6.036 -2.992 -0.586 1.00 0.31 N ATOM 443 CA THR A 26 6.833 -2.424 -1.664 1.00 0.41 C ATOM 444 C THR A 26 7.563 -1.165 -1.186 1.00 0.48 C ATOM 445 O THR A 26 8.503 -0.699 -1.833 1.00 0.63 O ATOM 446 CB THR A 26 5.976 -2.105 -2.918 1.00 0.41 C ATOM 447 OG1 THR A 26 6.804 -2.093 -4.090 1.00 1.27 O ATOM 448 CG2 THR A 26 5.269 -0.759 -2.798 1.00 1.04 C ATOM 0 H THR A 26 5.038 -2.791 -0.643 1.00 0.31 H new ATOM 0 HA THR A 26 7.568 -3.176 -1.952 1.00 0.41 H new ATOM 0 HB THR A 26 5.219 -2.885 -2.998 1.00 0.41 H new ATOM 0 HG1 THR A 26 6.255 -1.892 -4.876 1.00 1.27 H new ATOM 0 HG21 THR A 26 4.681 -0.576 -3.697 1.00 1.04 H new ATOM 0 HG22 THR A 26 4.611 -0.770 -1.929 1.00 1.04 H new ATOM 0 HG23 THR A 26 6.010 0.032 -2.682 1.00 1.04 H new ATOM 456 N HIS A 27 7.131 -0.621 -0.050 1.00 0.44 N ATOM 457 CA HIS A 27 7.802 0.530 0.538 1.00 0.56 C ATOM 458 C HIS A 27 8.828 0.081 1.566 1.00 0.67 C ATOM 459 O HIS A 27 10.035 0.172 1.345 1.00 0.83 O ATOM 460 CB HIS A 27 6.816 1.469 1.234 1.00 0.55 C ATOM 461 CG HIS A 27 5.810 2.119 0.342 1.00 0.44 C ATOM 462 ND1 HIS A 27 6.116 3.053 -0.643 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.464 1.992 0.338 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.956 3.458 -1.195 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.958 2.834 -0.622 1.00 0.29 N ATOM 0 H HIS A 27 6.325 -0.958 0.476 1.00 0.44 H new ATOM 0 HA HIS A 27 8.287 1.061 -0.281 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.285 0.906 2.002 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.382 2.249 1.744 1.00 0.55 H new ATOM 0 HD1 HIS A 27 7.050 3.373 -0.900 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.887 1.341 0.978 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.864 4.185 -1.988 1.00 0.30 H new ATOM 473 N THR A 28 8.333 -0.424 2.688 1.00 0.66 N ATOM 474 CA THR A 28 9.188 -0.727 3.822 1.00 0.78 C ATOM 475 C THR A 28 9.082 -2.201 4.215 1.00 0.98 C ATOM 476 O THR A 28 9.502 -2.604 5.298 1.00 1.49 O ATOM 477 CB THR A 28 8.837 0.178 5.026 1.00 1.10 C ATOM 478 OG1 THR A 28 9.774 -0.008 6.093 1.00 1.83 O ATOM 479 CG2 THR A 28 7.426 -0.100 5.527 1.00 1.04 C ATOM 0 H THR A 28 7.345 -0.631 2.835 1.00 0.66 H new ATOM 0 HA THR A 28 10.218 -0.529 3.526 1.00 0.78 H new ATOM 0 HB THR A 28 8.889 1.212 4.686 1.00 1.10 H new ATOM 0 HG1 THR A 28 9.991 -0.960 6.176 1.00 1.83 H new ATOM 0 HG21 THR A 28 7.206 0.550 6.374 1.00 1.04 H new ATOM 0 HG22 THR A 28 6.711 0.092 4.727 1.00 1.04 H new ATOM 0 HG23 THR A 28 7.350 -1.141 5.840 1.00 1.04 H new ATOM 487 N GLY A 29 8.531 -3.012 3.321 1.00 1.21 N ATOM 488 CA GLY A 29 8.450 -4.440 3.580 1.00 1.55 C ATOM 489 C GLY A 29 9.823 -5.073 3.617 1.00 2.26 C ATOM 490 O GLY A 29 10.049 -6.066 4.307 1.00 2.90 O ATOM 0 H GLY A 29 8.141 -2.712 2.428 1.00 1.21 H new ATOM 0 HA2 GLY A 29 7.943 -4.611 4.530 1.00 1.55 H new ATOM 0 HA3 GLY A 29 7.848 -4.918 2.807 1.00 1.55 H new ATOM 494 N GLU A 30 10.744 -4.484 2.873 1.00 2.78 N ATOM 495 CA GLU A 30 12.121 -4.951 2.832 1.00 3.75 C ATOM 496 C GLU A 30 13.001 -4.103 3.749 1.00 4.14 C ATOM 497 O GLU A 30 14.229 -4.119 3.643 1.00 4.74 O ATOM 498 CB GLU A 30 12.637 -4.908 1.390 1.00 4.38 C ATOM 499 CG GLU A 30 12.417 -3.567 0.706 1.00 4.85 C ATOM 500 CD GLU A 30 12.747 -3.601 -0.772 1.00 5.64 C ATOM 501 OE1 GLU A 30 11.899 -4.064 -1.565 1.00 5.79 O ATOM 502 OE2 GLU A 30 13.860 -3.168 -1.146 1.00 6.35 O1- ATOM 0 H GLU A 30 10.561 -3.673 2.283 1.00 2.78 H new ATOM 0 HA GLU A 30 12.160 -5.980 3.188 1.00 3.75 H new ATOM 0 HB2 GLU A 30 13.702 -5.138 1.387 1.00 4.38 H new ATOM 0 HB3 GLU A 30 12.141 -5.688 0.812 1.00 4.38 H new ATOM 0 HG2 GLU A 30 11.378 -3.265 0.835 1.00 4.85 H new ATOM 0 HG3 GLU A 30 13.032 -2.810 1.194 1.00 4.85 H new ATOM 509 N LYS A 31 12.365 -3.363 4.652 1.00 4.30 N ATOM 510 CA LYS A 31 13.084 -2.499 5.579 1.00 5.19 C ATOM 511 C LYS A 31 12.566 -2.696 7.002 1.00 5.84 C ATOM 512 O LYS A 31 13.117 -3.478 7.771 1.00 6.55 O ATOM 513 CB LYS A 31 12.949 -1.030 5.162 1.00 5.67 C ATOM 514 CG LYS A 31 13.467 -0.736 3.761 1.00 6.00 C ATOM 515 CD LYS A 31 13.358 0.744 3.413 1.00 6.87 C ATOM 516 CE LYS A 31 14.298 1.595 4.255 1.00 7.65 C ATOM 517 NZ LYS A 31 15.725 1.236 4.035 1.00 8.32 N1+ ATOM 0 H LYS A 31 11.351 -3.345 4.761 1.00 4.30 H new ATOM 0 HA LYS A 31 14.139 -2.770 5.552 1.00 5.19 H new ATOM 0 HB2 LYS A 31 11.899 -0.742 5.219 1.00 5.67 H new ATOM 0 HB3 LYS A 31 13.489 -0.409 5.876 1.00 5.67 H new ATOM 0 HG2 LYS A 31 14.508 -1.051 3.685 1.00 6.00 H new ATOM 0 HG3 LYS A 31 12.903 -1.322 3.035 1.00 6.00 H new ATOM 0 HD2 LYS A 31 13.587 0.887 2.357 1.00 6.87 H new ATOM 0 HD3 LYS A 31 12.332 1.078 3.565 1.00 6.87 H new ATOM 0 HE2 LYS A 31 14.148 2.647 4.014 1.00 7.65 H new ATOM 0 HE3 LYS A 31 14.052 1.471 5.310 1.00 7.65 H new ATOM 0 HZ1 LYS A 31 16.334 1.994 4.403 1.00 8.32 H new ATOM 0 HZ2 LYS A 31 15.940 0.348 4.531 1.00 8.32 H new ATOM 0 HZ3 LYS A 31 15.900 1.115 3.017 1.00 8.32 H new HETATM 531 N NH2 A 32 11.503 -1.988 7.351 1.00 5.96 N TER 534 NH2 A 32 HETATM 535 ZN ZN A 101 2.025 3.043 -1.044 1.00 0.26 ZN