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+ 175:sc= 0 (180deg=-0.0307) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00759 USER MOD Single : A 8 SER OG : rot -86:sc= 0.0506 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000411) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -91:sc= 0.0199 USER MOD Single : A 21 GLN : amide:sc=-0.00764 K(o=-0.0076,f=-1.3) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 86:sc= 0.0106 USER MOD Single : A 28 THR OG1 : rot -62:sc= 0.445 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.502 4.622 0.370 1.00 0.96 N ATOM 2 CA ARG A 1 -12.221 3.882 0.380 1.00 0.94 C ATOM 3 C ARG A 1 -12.134 2.978 1.606 1.00 0.65 C ATOM 4 O ARG A 1 -11.979 3.449 2.733 1.00 0.73 O ATOM 5 CB ARG A 1 -11.028 4.852 0.347 1.00 1.34 C ATOM 6 CG ARG A 1 -11.050 5.903 1.447 1.00 1.99 C ATOM 7 CD ARG A 1 -9.778 6.739 1.460 1.00 2.56 C ATOM 8 NE ARG A 1 -9.593 7.485 0.216 1.00 3.23 N ATOM 9 CZ ARG A 1 -8.932 8.640 0.129 1.00 3.93 C ATOM 10 NH1 ARG A 1 -8.408 9.194 1.215 1.00 4.11 N1+ ATOM 11 NH2 ARG A 1 -8.804 9.240 -1.048 1.00 4.75 N ATOM 0 H1 ARG A 1 -13.509 5.294 -0.424 1.00 0.96 H new ATOM 0 H2 ARG A 1 -14.290 3.951 0.262 1.00 0.96 H new ATOM 0 H3 ARG A 1 -13.610 5.142 1.264 1.00 0.96 H new ATOM 0 HA ARG A 1 -12.183 3.261 -0.515 1.00 0.94 H new ATOM 0 HB2 ARG A 1 -10.105 4.278 0.426 1.00 1.34 H new ATOM 0 HB3 ARG A 1 -11.009 5.354 -0.620 1.00 1.34 H new ATOM 0 HG2 ARG A 1 -11.912 6.556 1.308 1.00 1.99 H new ATOM 0 HG3 ARG A 1 -11.173 5.414 2.413 1.00 1.99 H new ATOM 0 HD2 ARG A 1 -9.812 7.436 2.298 1.00 2.56 H new ATOM 0 HD3 ARG A 1 -8.919 6.088 1.622 1.00 2.56 H new ATOM 0 HE ARG A 1 -9.994 7.098 -0.638 1.00 3.23 H new ATOM 0 HH11 ARG A 1 -8.510 8.736 2.121 1.00 4.11 H new ATOM 0 HH12 ARG A 1 -7.903 10.077 1.144 1.00 4.11 H new ATOM 0 HH21 ARG A 1 -9.211 8.818 -1.883 1.00 4.75 H new ATOM 0 HH22 ARG A 1 -8.299 10.123 -1.118 1.00 4.75 H new ATOM 27 N PRO A 2 -12.271 1.660 1.404 1.00 0.46 N ATOM 28 CA PRO A 2 -12.153 0.678 2.486 1.00 0.34 C ATOM 29 C PRO A 2 -10.763 0.686 3.117 1.00 0.26 C ATOM 30 O PRO A 2 -10.625 0.601 4.337 1.00 0.36 O ATOM 31 CB PRO A 2 -12.429 -0.665 1.794 1.00 0.51 C ATOM 32 CG PRO A 2 -13.149 -0.307 0.540 1.00 0.64 C ATOM 33 CD PRO A 2 -12.584 1.017 0.117 1.00 0.62 C ATOM 0 HA PRO A 2 -12.840 0.889 3.305 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.502 -1.197 1.580 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -13.033 -1.318 2.424 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.996 -1.063 -0.230 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -14.223 -0.239 0.710 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.696 0.899 -0.503 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -13.302 1.598 -0.462 1.00 0.62 H new ATOM 41 N PHE A 3 -9.737 0.789 2.281 1.00 0.17 N ATOM 42 CA PHE A 3 -8.359 0.822 2.752 1.00 0.16 C ATOM 43 C PHE A 3 -7.564 1.867 1.982 1.00 0.18 C ATOM 44 O PHE A 3 -7.931 2.244 0.867 1.00 0.22 O ATOM 45 CB PHE A 3 -7.712 -0.559 2.610 1.00 0.16 C ATOM 46 CG PHE A 3 -8.340 -1.590 3.500 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.372 -2.387 3.036 1.00 0.20 C ATOM 48 CD2 PHE A 3 -7.912 -1.746 4.805 1.00 0.27 C ATOM 49 CE1 PHE A 3 -9.966 -3.322 3.860 1.00 0.27 C ATOM 50 CE2 PHE A 3 -8.499 -2.680 5.634 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.529 -3.470 5.161 1.00 0.33 C ATOM 0 H PHE A 3 -9.835 0.851 1.268 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.358 1.094 3.807 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.788 -0.886 1.573 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.650 -0.483 2.843 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.716 -2.276 2.018 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.109 -1.130 5.180 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.772 -3.937 3.487 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.154 -2.793 6.651 1.00 0.34 H new ATOM 0 HZ PHE A 3 -9.991 -4.201 5.807 1.00 0.33 H new HETATM 61 N NLE A 4 -6.484 2.342 2.582 1.00 0.23 N HETATM 62 CA NLE A 4 -5.657 3.363 1.962 1.00 0.27 C HETATM 63 C NLE A 4 -4.219 3.271 2.449 1.00 0.27 C HETATM 64 O NLE A 4 -3.964 3.035 3.633 1.00 0.29 O HETATM 65 CB NLE A 4 -6.216 4.751 2.278 1.00 0.32 C HETATM 66 CG NLE A 4 -5.390 5.892 1.701 1.00 0.46 C HETATM 67 CD NLE A 4 -5.899 7.241 2.176 1.00 0.69 C HETATM 68 CE NLE A 4 -5.018 8.355 1.648 1.00 0.80 C HETATM 0 HG3 NLE A 4 -4.347 5.772 1.993 1.00 0.46 H new HETATM 0 HG2 NLE A 4 -5.423 5.852 0.612 1.00 0.46 H new HETATM 0 HE3 NLE A 4 -3.999 8.214 2.008 1.00 0.80 H new HETATM 0 HE2 NLE A 4 -5.024 8.338 0.558 1.00 0.80 H new HETATM 0 HE1 NLE A 4 -5.397 9.315 1.998 1.00 0.80 H new HETATM 0 HD3 NLE A 4 -6.925 7.389 1.838 1.00 0.69 H new HETATM 0 HD2 NLE A 4 -5.915 7.267 3.266 1.00 0.69 H new HETATM 0 HB3 NLE A 4 -7.233 4.819 1.892 1.00 0.32 H new HETATM 0 HB2 NLE A 4 -6.277 4.870 3.360 1.00 0.32 H new HETATM 0 HA NLE A 4 -5.669 3.200 0.884 1.00 0.27 H new HETATM 0 H NLE A 4 -6.073 1.688 3.248 1.00 0.23 H new ATOM 80 N CYS A 5 -3.289 3.444 1.526 1.00 0.30 N ATOM 81 CA CYS A 5 -1.882 3.561 1.858 1.00 0.37 C ATOM 82 C CYS A 5 -1.588 4.985 2.310 1.00 0.50 C ATOM 83 O CYS A 5 -1.775 5.934 1.551 1.00 1.46 O ATOM 84 CB CYS A 5 -1.010 3.204 0.650 1.00 0.41 C ATOM 85 SG CYS A 5 0.748 3.503 0.917 1.00 0.53 S ATOM 0 H CYS A 5 -3.488 3.507 0.528 1.00 0.30 H new ATOM 0 HA CYS A 5 -1.649 2.865 2.664 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -1.158 2.153 0.403 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.342 3.783 -0.211 1.00 0.41 H new ATOM 90 N THR A 6 -1.128 5.130 3.540 1.00 0.57 N ATOM 91 CA THR A 6 -0.887 6.445 4.104 1.00 0.58 C ATOM 92 C THR A 6 0.543 6.906 3.854 1.00 0.51 C ATOM 93 O THR A 6 0.974 7.931 4.388 1.00 0.63 O ATOM 94 CB THR A 6 -1.174 6.456 5.616 1.00 0.71 C ATOM 95 OG1 THR A 6 -0.541 5.330 6.240 1.00 1.08 O ATOM 96 CG2 THR A 6 -2.671 6.416 5.879 1.00 0.85 C ATOM 0 H THR A 6 -0.914 4.354 4.166 1.00 0.57 H new ATOM 0 HA THR A 6 -1.567 7.136 3.606 1.00 0.58 H new ATOM 0 HB THR A 6 -0.772 7.377 6.038 1.00 0.71 H new ATOM 0 HG1 THR A 6 -0.725 5.343 7.202 1.00 1.08 H new ATOM 0 HG21 THR A 6 -2.852 6.424 6.954 1.00 0.85 H new ATOM 0 HG22 THR A 6 -3.144 7.287 5.425 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.092 5.508 5.447 1.00 0.85 H new ATOM 104 N TRP A 7 1.278 6.153 3.046 1.00 0.39 N ATOM 105 CA TRP A 7 2.651 6.508 2.734 1.00 0.32 C ATOM 106 C TRP A 7 2.680 7.800 1.929 1.00 0.26 C ATOM 107 O TRP A 7 1.959 7.946 0.931 1.00 0.25 O ATOM 108 CB TRP A 7 3.338 5.387 1.957 1.00 0.27 C ATOM 109 CG TRP A 7 4.831 5.453 2.027 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.663 6.183 1.228 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.670 4.753 2.949 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.970 5.982 1.603 1.00 0.43 N ATOM 113 CE2 TRP A 7 7.000 5.104 2.656 1.00 0.47 C ATOM 114 CE3 TRP A 7 5.424 3.861 3.994 1.00 0.54 C ATOM 115 CZ2 TRP A 7 8.078 4.594 3.373 1.00 0.60 C ATOM 116 CZ3 TRP A 7 6.494 3.355 4.704 1.00 0.67 C ATOM 117 CH2 TRP A 7 7.807 3.723 4.391 1.00 0.69 C ATOM 0 H TRP A 7 0.947 5.298 2.599 1.00 0.39 H new ATOM 0 HA TRP A 7 3.192 6.656 3.668 1.00 0.32 H new ATOM 0 HB2 TRP A 7 3.004 4.425 2.347 1.00 0.27 H new ATOM 0 HB3 TRP A 7 3.027 5.433 0.913 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.342 6.824 0.420 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.785 6.415 1.169 1.00 0.43 H new ATOM 0 HE3 TRP A 7 4.414 3.572 4.243 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 9.093 4.876 3.134 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 6.315 2.664 5.514 1.00 0.67 H new ATOM 0 HH2 TRP A 7 8.623 3.310 4.965 1.00 0.69 H new ATOM 128 N SER A 8 3.506 8.732 2.381 1.00 0.31 N ATOM 129 CA SER A 8 3.617 10.041 1.761 1.00 0.32 C ATOM 130 C SER A 8 4.001 9.915 0.290 1.00 0.24 C ATOM 131 O SER A 8 4.778 9.033 -0.085 1.00 0.25 O ATOM 132 CB SER A 8 4.655 10.881 2.505 1.00 0.44 C ATOM 133 OG SER A 8 4.603 12.241 2.108 1.00 1.21 O ATOM 0 H SER A 8 4.117 8.601 3.187 1.00 0.31 H new ATOM 0 HA SER A 8 2.647 10.534 1.819 1.00 0.32 H new ATOM 0 HB2 SER A 8 4.483 10.807 3.579 1.00 0.44 H new ATOM 0 HB3 SER A 8 5.652 10.483 2.314 1.00 0.44 H new ATOM 0 HG SER A 8 5.160 12.371 1.312 1.00 1.21 H new ATOM 139 N TYR A 9 3.430 10.794 -0.531 1.00 0.28 N ATOM 140 CA TYR A 9 3.659 10.817 -1.978 1.00 0.33 C ATOM 141 C TYR A 9 3.058 9.594 -2.671 1.00 0.32 C ATOM 142 O TYR A 9 3.184 9.438 -3.886 1.00 0.58 O ATOM 143 CB TYR A 9 5.153 10.924 -2.309 1.00 0.40 C ATOM 144 CG TYR A 9 5.812 12.177 -1.777 1.00 0.89 C ATOM 145 CD1 TYR A 9 6.756 12.109 -0.759 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.492 13.427 -2.292 1.00 1.03 C ATOM 147 CE1 TYR A 9 7.360 13.250 -0.271 1.00 2.14 C ATOM 148 CE2 TYR A 9 6.093 14.572 -1.808 1.00 1.69 C ATOM 149 CZ TYR A 9 7.025 14.477 -0.798 1.00 2.23 C ATOM 150 OH TYR A 9 7.624 15.618 -0.313 1.00 2.92 O ATOM 0 H TYR A 9 2.788 11.519 -0.209 1.00 0.28 H new ATOM 0 HA TYR A 9 3.154 11.705 -2.357 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.668 10.054 -1.902 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.278 10.891 -3.391 1.00 0.40 H new ATOM 0 HD1 TYR A 9 7.021 11.148 -0.343 1.00 1.47 H new ATOM 0 HD2 TYR A 9 4.761 13.504 -3.084 1.00 1.03 H new ATOM 0 HE1 TYR A 9 8.092 13.181 0.520 1.00 2.14 H new ATOM 0 HE2 TYR A 9 5.834 15.537 -2.219 1.00 1.69 H new ATOM 0 HH TYR A 9 7.277 16.399 -0.793 1.00 2.92 H new ATOM 160 N CYS A 10 2.412 8.725 -1.905 1.00 0.23 N ATOM 161 CA CYS A 10 1.769 7.558 -2.473 1.00 0.21 C ATOM 162 C CYS A 10 0.251 7.718 -2.422 1.00 0.16 C ATOM 163 O CYS A 10 -0.378 7.997 -3.443 1.00 0.21 O ATOM 164 CB CYS A 10 2.220 6.296 -1.735 1.00 0.27 C ATOM 165 SG CYS A 10 1.702 4.749 -2.507 1.00 0.27 S ATOM 0 H CYS A 10 2.322 8.810 -0.893 1.00 0.23 H new ATOM 0 HA CYS A 10 2.063 7.459 -3.518 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.307 6.303 -1.661 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.831 6.327 -0.717 1.00 0.27 H new ATOM 170 N GLY A 11 -0.328 7.576 -1.225 1.00 0.18 N ATOM 171 CA GLY A 11 -1.769 7.728 -1.060 1.00 0.24 C ATOM 172 C GLY A 11 -2.578 6.854 -2.007 1.00 0.24 C ATOM 173 O GLY A 11 -3.495 7.333 -2.673 1.00 0.34 O ATOM 0 H GLY A 11 0.177 7.358 -0.366 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -2.038 7.484 -0.032 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -2.038 8.772 -1.221 1.00 0.24 H new ATOM 177 N LYS A 12 -2.232 5.578 -2.076 1.00 0.19 N ATOM 178 CA LYS A 12 -2.915 4.641 -2.960 1.00 0.20 C ATOM 179 C LYS A 12 -4.084 3.973 -2.235 1.00 0.21 C ATOM 180 O LYS A 12 -3.937 3.513 -1.106 1.00 0.25 O ATOM 181 CB LYS A 12 -1.916 3.597 -3.465 1.00 0.18 C ATOM 182 CG LYS A 12 -2.492 2.615 -4.467 1.00 0.22 C ATOM 183 CD LYS A 12 -1.406 1.711 -5.022 1.00 0.29 C ATOM 184 CE LYS A 12 -1.978 0.602 -5.889 1.00 0.65 C ATOM 185 NZ LYS A 12 -2.594 1.127 -7.132 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.478 5.164 -1.528 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.321 5.183 -3.814 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -1.071 4.111 -3.923 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.527 3.041 -2.612 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -3.264 2.012 -3.989 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -2.970 3.159 -5.282 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.705 2.305 -5.608 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -0.842 1.273 -4.198 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -1.186 -0.101 -6.146 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -2.725 0.047 -5.321 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -2.956 0.335 -7.701 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -3.378 1.765 -6.888 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -1.880 1.649 -7.680 1.00 1.58 H new ATOM 199 N ARG A 13 -5.243 3.930 -2.883 1.00 0.23 N ATOM 200 CA ARG A 13 -6.445 3.361 -2.269 1.00 0.24 C ATOM 201 C ARG A 13 -6.553 1.859 -2.543 1.00 0.17 C ATOM 202 O ARG A 13 -6.065 1.368 -3.564 1.00 0.20 O ATOM 203 CB ARG A 13 -7.707 4.057 -2.795 1.00 0.36 C ATOM 204 CG ARG A 13 -8.003 3.741 -4.253 1.00 1.04 C ATOM 205 CD ARG A 13 -9.422 4.118 -4.640 1.00 1.28 C ATOM 206 NE ARG A 13 -9.641 5.563 -4.650 1.00 1.98 N ATOM 207 CZ ARG A 13 -10.722 6.142 -5.172 1.00 2.53 C ATOM 208 NH1 ARG A 13 -11.679 5.401 -5.719 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -10.847 7.464 -5.147 1.00 3.50 N ATOM 0 H ARG A 13 -5.379 4.281 -3.831 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.362 3.520 -1.194 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -8.560 3.758 -2.185 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -7.594 5.135 -2.679 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -7.299 4.276 -4.890 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -7.849 2.677 -4.432 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -9.644 3.715 -5.628 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -10.119 3.654 -3.943 1.00 1.28 H new ATOM 0 HE ARG A 13 -8.927 6.161 -4.235 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -11.588 4.385 -5.741 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -12.505 5.848 -6.117 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -10.115 8.038 -4.728 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -11.675 7.906 -5.547 1.00 3.50 H new ATOM 223 N PHE A 14 -7.197 1.140 -1.626 1.00 0.14 N ATOM 224 CA PHE A 14 -7.441 -0.290 -1.785 1.00 0.12 C ATOM 225 C PHE A 14 -8.825 -0.654 -1.268 1.00 0.13 C ATOM 226 O PHE A 14 -9.435 0.096 -0.503 1.00 0.20 O ATOM 227 CB PHE A 14 -6.392 -1.113 -1.035 1.00 0.15 C ATOM 228 CG PHE A 14 -5.005 -0.903 -1.544 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.182 0.046 -0.970 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.529 -1.654 -2.600 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.903 0.242 -1.444 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.252 -1.463 -3.076 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.441 -0.514 -2.497 1.00 0.22 C ATOM 0 H PHE A 14 -7.562 1.530 -0.757 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.377 -0.520 -2.849 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.426 -0.855 0.024 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.645 -2.170 -1.114 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.544 0.639 -0.143 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.165 -2.398 -3.057 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.265 0.986 -0.991 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.887 -2.056 -3.902 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.439 -0.362 -2.870 1.00 0.22 H new ATOM 243 N THR A 15 -9.318 -1.806 -1.693 1.00 0.15 N ATOM 244 CA THR A 15 -10.615 -2.290 -1.261 1.00 0.16 C ATOM 245 C THR A 15 -10.471 -3.455 -0.287 1.00 0.15 C ATOM 246 O THR A 15 -11.433 -3.853 0.370 1.00 0.24 O ATOM 247 CB THR A 15 -11.464 -2.730 -2.465 1.00 0.30 C ATOM 248 OG1 THR A 15 -10.683 -3.562 -3.334 1.00 1.39 O ATOM 249 CG2 THR A 15 -11.980 -1.524 -3.239 1.00 1.29 C ATOM 0 H THR A 15 -8.833 -2.426 -2.342 1.00 0.15 H new ATOM 0 HA THR A 15 -11.117 -1.467 -0.752 1.00 0.16 H new ATOM 0 HB THR A 15 -12.320 -3.292 -2.091 1.00 0.30 H new ATOM 0 HG1 THR A 15 -11.229 -3.841 -4.098 1.00 1.39 H new ATOM 0 HG21 THR A 15 -12.577 -1.863 -4.085 1.00 1.29 H new ATOM 0 HG22 THR A 15 -12.596 -0.908 -2.584 1.00 1.29 H new ATOM 0 HG23 THR A 15 -11.137 -0.937 -3.602 1.00 1.29 H new ATOM 257 N ARG A 16 -9.261 -3.992 -0.194 1.00 0.17 N ATOM 258 CA ARG A 16 -8.986 -5.118 0.689 1.00 0.27 C ATOM 259 C ARG A 16 -7.631 -4.951 1.372 1.00 0.21 C ATOM 260 O ARG A 16 -6.684 -4.404 0.795 1.00 0.21 O ATOM 261 CB ARG A 16 -9.033 -6.433 -0.093 1.00 0.45 C ATOM 262 CG ARG A 16 -8.187 -6.424 -1.352 1.00 0.85 C ATOM 263 CD ARG A 16 -8.171 -7.785 -2.026 1.00 0.79 C ATOM 264 NE ARG A 16 -9.516 -8.247 -2.363 1.00 1.28 N ATOM 265 CZ ARG A 16 -9.769 -9.230 -3.222 1.00 1.66 C ATOM 266 NH1 ARG A 16 -8.774 -9.835 -3.858 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -11.021 -9.602 -3.453 1.00 2.76 N ATOM 0 H ARG A 16 -8.452 -3.664 -0.721 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.756 -5.145 1.460 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -8.697 -7.243 0.554 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -10.067 -6.649 -0.362 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -8.575 -5.678 -2.046 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -7.168 -6.129 -1.104 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -7.568 -7.733 -2.933 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -7.694 -8.510 -1.367 1.00 0.79 H new ATOM 0 HE ARG A 16 -10.308 -7.788 -1.912 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -7.810 -9.547 -3.689 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -8.973 -10.589 -4.516 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -11.789 -9.134 -2.972 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -11.216 -10.356 -4.112 1.00 2.76 H new ATOM 281 N SER A 17 -7.560 -5.436 2.607 1.00 0.26 N ATOM 282 CA SER A 17 -6.406 -5.225 3.465 1.00 0.28 C ATOM 283 C SER A 17 -5.194 -6.006 2.987 1.00 0.23 C ATOM 284 O SER A 17 -4.074 -5.522 3.085 1.00 0.21 O ATOM 285 CB SER A 17 -6.754 -5.609 4.903 1.00 0.40 C ATOM 286 OG SER A 17 -7.450 -6.843 4.940 1.00 1.27 O ATOM 0 H SER A 17 -8.302 -5.986 3.039 1.00 0.26 H new ATOM 0 HA SER A 17 -6.146 -4.167 3.423 1.00 0.28 H new ATOM 0 HB2 SER A 17 -5.842 -5.683 5.495 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.365 -4.828 5.355 1.00 0.40 H new ATOM 0 HG SER A 17 -8.415 -6.676 4.892 1.00 1.27 H new ATOM 292 N ASP A 18 -5.416 -7.206 2.464 1.00 0.25 N ATOM 293 CA ASP A 18 -4.317 -8.027 1.956 1.00 0.22 C ATOM 294 C ASP A 18 -3.604 -7.323 0.813 1.00 0.17 C ATOM 295 O ASP A 18 -2.377 -7.364 0.717 1.00 0.16 O ATOM 296 CB ASP A 18 -4.816 -9.397 1.489 1.00 0.29 C ATOM 297 CG ASP A 18 -5.018 -10.368 2.634 1.00 1.32 C ATOM 298 OD1 ASP A 18 -6.087 -10.325 3.279 1.00 2.08 O ATOM 299 OD2 ASP A 18 -4.112 -11.186 2.894 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.339 -7.632 2.380 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.614 -8.177 2.776 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.757 -9.273 0.953 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -4.100 -9.818 0.783 1.00 0.29 H new ATOM 304 N GLU A 19 -4.374 -6.657 -0.035 1.00 0.17 N ATOM 305 CA GLU A 19 -3.813 -5.928 -1.157 1.00 0.17 C ATOM 306 C GLU A 19 -2.975 -4.764 -0.641 1.00 0.12 C ATOM 307 O GLU A 19 -1.844 -4.557 -1.080 1.00 0.14 O ATOM 308 CB GLU A 19 -4.926 -5.421 -2.079 1.00 0.26 C ATOM 309 CG GLU A 19 -4.435 -4.955 -3.437 1.00 0.35 C ATOM 310 CD GLU A 19 -3.879 -6.085 -4.278 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.547 -6.502 -5.247 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.775 -6.575 -3.968 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.390 -6.608 0.035 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.175 -6.598 -1.734 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.657 -6.217 -2.221 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.444 -4.597 -1.588 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -5.257 -4.480 -3.972 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.664 -4.197 -3.299 1.00 0.35 H new ATOM 319 N LEU A 20 -3.534 -4.026 0.316 1.00 0.12 N ATOM 320 CA LEU A 20 -2.823 -2.922 0.947 1.00 0.13 C ATOM 321 C LEU A 20 -1.544 -3.407 1.628 1.00 0.13 C ATOM 322 O LEU A 20 -0.484 -2.818 1.453 1.00 0.16 O ATOM 323 CB LEU A 20 -3.727 -2.225 1.965 1.00 0.16 C ATOM 324 CG LEU A 20 -3.019 -1.226 2.881 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.439 -0.076 2.078 1.00 0.23 C ATOM 326 CD2 LEU A 20 -3.974 -0.704 3.937 1.00 0.26 C ATOM 0 H LEU A 20 -4.479 -4.175 0.670 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.545 -2.211 0.169 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.519 -1.704 1.428 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.207 -2.984 2.582 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.199 -1.744 3.379 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.940 0.622 2.750 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.719 -0.463 1.357 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.241 0.440 1.549 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.453 0.006 4.580 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.814 -0.206 3.453 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.342 -1.536 4.538 1.00 0.26 H new ATOM 338 N GLN A 21 -1.652 -4.487 2.388 1.00 0.14 N ATOM 339 CA GLN A 21 -0.517 -5.023 3.134 1.00 0.18 C ATOM 340 C GLN A 21 0.605 -5.459 2.202 1.00 0.13 C ATOM 341 O GLN A 21 1.771 -5.142 2.437 1.00 0.14 O ATOM 342 CB GLN A 21 -0.963 -6.193 4.011 1.00 0.26 C ATOM 343 CG GLN A 21 -1.846 -5.773 5.176 1.00 1.03 C ATOM 344 CD GLN A 21 -2.431 -6.952 5.923 1.00 1.68 C ATOM 345 OE1 GLN A 21 -2.685 -8.009 5.343 1.00 2.43 O ATOM 346 NE2 GLN A 21 -2.645 -6.784 7.216 1.00 2.23 N ATOM 0 H GLN A 21 -2.518 -5.013 2.506 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.131 -4.228 3.772 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.504 -6.913 3.396 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -0.081 -6.703 4.399 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -1.263 -5.164 5.867 1.00 1.03 H new ATOM 0 HG3 GLN A 21 -2.656 -5.146 4.804 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -2.421 -5.893 7.658 1.00 2.23 H new ATOM 0 HE22 GLN A 21 -3.034 -7.546 7.772 1.00 2.23 H new ATOM 355 N ARG A 22 0.253 -6.168 1.135 1.00 0.13 N ATOM 356 CA ARG A 22 1.244 -6.586 0.150 1.00 0.15 C ATOM 357 C ARG A 22 1.885 -5.363 -0.482 1.00 0.13 C ATOM 358 O ARG A 22 3.098 -5.317 -0.695 1.00 0.17 O ATOM 359 CB ARG A 22 0.618 -7.473 -0.928 1.00 0.25 C ATOM 360 CG ARG A 22 0.177 -8.834 -0.417 1.00 1.01 C ATOM 361 CD ARG A 22 -0.365 -9.705 -1.537 1.00 1.50 C ATOM 362 NE ARG A 22 -1.481 -9.072 -2.239 1.00 2.22 N ATOM 363 CZ ARG A 22 -2.684 -9.625 -2.388 1.00 3.08 C ATOM 364 NH1 ARG A 22 -2.957 -10.808 -1.845 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 -3.618 -8.987 -3.076 1.00 3.93 N ATOM 0 H ARG A 22 -0.702 -6.463 0.931 1.00 0.13 H new ATOM 0 HA ARG A 22 2.008 -7.173 0.660 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.243 -6.958 -1.355 1.00 0.25 H new ATOM 0 HB3 ARG A 22 1.338 -7.613 -1.734 1.00 0.25 H new ATOM 0 HG2 ARG A 22 1.020 -9.335 0.058 1.00 1.01 H new ATOM 0 HG3 ARG A 22 -0.589 -8.705 0.347 1.00 1.01 H new ATOM 0 HD2 ARG A 22 0.434 -9.919 -2.247 1.00 1.50 H new ATOM 0 HD3 ARG A 22 -0.691 -10.660 -1.126 1.00 1.50 H new ATOM 0 HE ARG A 22 -1.328 -8.147 -2.641 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -2.242 -11.300 -1.309 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -3.881 -11.223 -1.965 1.00 3.46 H new ATOM 0 HH21 ARG A 22 -3.415 -8.077 -3.489 1.00 3.93 H new ATOM 0 HH22 ARG A 22 -4.541 -9.406 -3.193 1.00 3.93 H new ATOM 379 N HIS A 23 1.062 -4.362 -0.748 1.00 0.13 N ATOM 380 CA HIS A 23 1.527 -3.103 -1.302 1.00 0.16 C ATOM 381 C HIS A 23 2.496 -2.409 -0.342 1.00 0.19 C ATOM 382 O HIS A 23 3.546 -1.912 -0.751 1.00 0.25 O ATOM 383 CB HIS A 23 0.322 -2.200 -1.610 1.00 0.15 C ATOM 384 CG HIS A 23 0.691 -0.782 -1.900 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.862 -0.256 -3.177 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.983 0.218 -1.037 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.267 1.019 -3.038 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.347 1.317 -1.768 1.00 0.19 N ATOM 0 H HIS A 23 0.056 -4.400 -0.586 1.00 0.13 H new ATOM 0 HA HIS A 23 2.067 -3.302 -2.228 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.217 -2.608 -2.465 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.363 -2.222 -0.762 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.708 -0.748 -4.057 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.937 0.160 0.040 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.492 1.693 -3.851 1.00 0.18 H new ATOM 396 N LYS A 24 2.139 -2.380 0.935 1.00 0.19 N ATOM 397 CA LYS A 24 2.963 -1.728 1.946 1.00 0.25 C ATOM 398 C LYS A 24 4.316 -2.409 2.069 1.00 0.23 C ATOM 399 O LYS A 24 5.315 -1.767 2.411 1.00 0.28 O ATOM 400 CB LYS A 24 2.258 -1.720 3.302 1.00 0.32 C ATOM 401 CG LYS A 24 1.001 -0.863 3.330 1.00 0.37 C ATOM 402 CD LYS A 24 0.365 -0.827 4.712 1.00 0.54 C ATOM 403 CE LYS A 24 1.293 -0.202 5.745 1.00 1.15 C ATOM 404 NZ LYS A 24 0.643 -0.081 7.075 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.283 -2.801 1.297 1.00 0.19 H new ATOM 0 HA LYS A 24 3.121 -0.697 1.628 1.00 0.25 H new ATOM 0 HB2 LYS A 24 1.996 -2.743 3.572 1.00 0.32 H new ATOM 0 HB3 LYS A 24 2.952 -1.358 4.061 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.247 0.152 3.018 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.281 -1.252 2.610 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -0.565 -0.261 4.669 1.00 0.54 H new ATOM 0 HD3 LYS A 24 0.108 -1.840 5.020 1.00 0.54 H new ATOM 0 HE2 LYS A 24 2.195 -0.808 5.836 1.00 1.15 H new ATOM 0 HE3 LYS A 24 1.605 0.785 5.403 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 1.308 0.349 7.749 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 -0.204 0.518 6.994 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 0.368 -1.025 7.414 1.00 1.57 H new ATOM 418 N ARG A 25 4.351 -3.705 1.772 1.00 0.20 N ATOM 419 CA ARG A 25 5.593 -4.461 1.821 1.00 0.22 C ATOM 420 C ARG A 25 6.581 -3.944 0.783 1.00 0.32 C ATOM 421 O ARG A 25 7.789 -4.135 0.913 1.00 0.47 O ATOM 422 CB ARG A 25 5.331 -5.949 1.602 1.00 0.21 C ATOM 423 CG ARG A 25 4.538 -6.589 2.726 1.00 0.26 C ATOM 424 CD ARG A 25 4.309 -8.071 2.483 1.00 0.77 C ATOM 425 NE ARG A 25 5.556 -8.830 2.475 1.00 1.30 N ATOM 426 CZ ARG A 25 5.648 -10.116 2.814 1.00 1.94 C ATOM 427 NH1 ARG A 25 4.572 -10.782 3.218 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 6.822 -10.734 2.758 1.00 2.76 N ATOM 0 H ARG A 25 3.534 -4.250 1.496 1.00 0.20 H new ATOM 0 HA ARG A 25 6.028 -4.328 2.812 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.792 -6.082 0.664 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.284 -6.467 1.498 1.00 0.21 H new ATOM 0 HG2 ARG A 25 5.069 -6.453 3.668 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.577 -6.084 2.826 1.00 0.26 H new ATOM 0 HD2 ARG A 25 3.651 -8.466 3.256 1.00 0.77 H new ATOM 0 HD3 ARG A 25 3.798 -8.206 1.530 1.00 0.77 H new ATOM 0 HE ARG A 25 6.409 -8.347 2.193 1.00 1.30 H new ATOM 0 HH11 ARG A 25 3.670 -10.310 3.270 1.00 2.22 H new ATOM 0 HH12 ARG A 25 4.648 -11.766 3.476 1.00 2.22 H new ATOM 0 HH21 ARG A 25 7.653 -10.225 2.456 1.00 2.76 H new ATOM 0 HH22 ARG A 25 6.893 -11.718 3.017 1.00 2.76 H new ATOM 442 N THR A 26 6.062 -3.276 -0.239 1.00 0.31 N ATOM 443 CA THR A 26 6.904 -2.689 -1.263 1.00 0.41 C ATOM 444 C THR A 26 7.627 -1.450 -0.723 1.00 0.48 C ATOM 445 O THR A 26 8.753 -1.154 -1.126 1.00 0.63 O ATOM 446 CB THR A 26 6.082 -2.314 -2.511 1.00 0.41 C ATOM 447 OG1 THR A 26 5.239 -3.411 -2.887 1.00 1.27 O ATOM 448 CG2 THR A 26 6.996 -1.957 -3.672 1.00 1.04 C ATOM 0 H THR A 26 5.062 -3.129 -0.377 1.00 0.31 H new ATOM 0 HA THR A 26 7.645 -3.435 -1.550 1.00 0.41 H new ATOM 0 HB THR A 26 5.469 -1.446 -2.269 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.403 -3.371 -2.377 1.00 1.27 H new ATOM 0 HG21 THR A 26 6.394 -1.696 -4.542 1.00 1.04 H new ATOM 0 HG22 THR A 26 7.621 -1.108 -3.395 1.00 1.04 H new ATOM 0 HG23 THR A 26 7.629 -2.811 -3.912 1.00 1.04 H new ATOM 456 N HIS A 27 6.985 -0.730 0.199 1.00 0.44 N ATOM 457 CA HIS A 27 7.626 0.418 0.835 1.00 0.56 C ATOM 458 C HIS A 27 8.590 -0.066 1.909 1.00 0.67 C ATOM 459 O HIS A 27 9.728 0.396 2.002 1.00 0.83 O ATOM 460 CB HIS A 27 6.611 1.361 1.493 1.00 0.55 C ATOM 461 CG HIS A 27 5.659 2.051 0.564 1.00 0.44 C ATOM 462 ND1 HIS A 27 6.016 3.044 -0.349 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.316 1.921 0.468 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.887 3.476 -0.949 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.861 2.817 -0.475 1.00 0.29 N ATOM 0 H HIS A 27 6.035 -0.919 0.517 1.00 0.44 H new ATOM 0 HA HIS A 27 8.150 0.966 0.052 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.031 0.790 2.218 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.159 2.121 2.051 1.00 0.55 H new ATOM 0 HD1 HIS A 27 6.961 3.383 -0.530 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.705 1.233 1.033 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.838 4.247 -1.704 1.00 0.30 H new ATOM 473 N THR A 28 8.121 -1.013 2.708 1.00 0.66 N ATOM 474 CA THR A 28 8.878 -1.514 3.843 1.00 0.78 C ATOM 475 C THR A 28 9.764 -2.689 3.442 1.00 0.98 C ATOM 476 O THR A 28 9.635 -3.791 3.975 1.00 1.49 O ATOM 477 CB THR A 28 7.936 -1.939 4.990 1.00 1.10 C ATOM 478 OG1 THR A 28 6.845 -2.720 4.474 1.00 1.83 O ATOM 479 CG2 THR A 28 7.390 -0.723 5.724 1.00 1.04 C ATOM 0 H THR A 28 7.209 -1.453 2.588 1.00 0.66 H new ATOM 0 HA THR A 28 9.516 -0.702 4.192 1.00 0.78 H new ATOM 0 HB THR A 28 8.512 -2.541 5.693 1.00 1.10 H new ATOM 0 HG1 THR A 28 6.321 -2.177 3.848 1.00 1.83 H new ATOM 0 HG21 THR A 28 6.729 -1.049 6.527 1.00 1.04 H new ATOM 0 HG22 THR A 28 8.217 -0.150 6.144 1.00 1.04 H new ATOM 0 HG23 THR A 28 6.832 -0.097 5.027 1.00 1.04 H new ATOM 487 N GLY A 29 10.658 -2.448 2.496 1.00 1.21 N ATOM 488 CA GLY A 29 11.559 -3.488 2.051 1.00 1.55 C ATOM 489 C GLY A 29 12.831 -3.520 2.867 1.00 2.26 C ATOM 490 O GLY A 29 12.795 -3.402 4.094 1.00 2.90 O ATOM 0 H GLY A 29 10.775 -1.549 2.028 1.00 1.21 H new ATOM 0 HA2 GLY A 29 11.060 -4.454 2.119 1.00 1.55 H new ATOM 0 HA3 GLY A 29 11.805 -3.330 1.001 1.00 1.55 H new ATOM 494 N GLU A 30 13.959 -3.656 2.189 1.00 2.78 N ATOM 495 CA GLU A 30 15.250 -3.722 2.859 1.00 3.75 C ATOM 496 C GLU A 30 15.661 -2.347 3.372 1.00 4.14 C ATOM 497 O GLU A 30 16.512 -2.228 4.253 1.00 4.74 O ATOM 498 CB GLU A 30 16.317 -4.262 1.906 1.00 4.38 C ATOM 499 CG GLU A 30 15.962 -5.605 1.294 1.00 4.85 C ATOM 500 CD GLU A 30 17.084 -6.175 0.455 1.00 5.64 C ATOM 501 OE1 GLU A 30 17.252 -5.733 -0.702 1.00 5.79 O ATOM 502 OE2 GLU A 30 17.804 -7.071 0.945 1.00 6.35 O1- ATOM 0 H GLU A 30 14.008 -3.723 1.172 1.00 2.78 H new ATOM 0 HA GLU A 30 15.158 -4.398 3.709 1.00 3.75 H new ATOM 0 HB2 GLU A 30 16.477 -3.539 1.106 1.00 4.38 H new ATOM 0 HB3 GLU A 30 17.260 -4.356 2.445 1.00 4.38 H new ATOM 0 HG2 GLU A 30 15.714 -6.308 2.089 1.00 4.85 H new ATOM 0 HG3 GLU A 30 15.071 -5.495 0.676 1.00 4.85 H new ATOM 509 N LYS A 31 15.049 -1.312 2.817 1.00 4.30 N ATOM 510 CA LYS A 31 15.367 0.053 3.194 1.00 5.19 C ATOM 511 C LYS A 31 14.125 0.748 3.737 1.00 5.84 C ATOM 512 O LYS A 31 13.922 0.820 4.946 1.00 6.55 O ATOM 513 CB LYS A 31 15.928 0.811 1.988 1.00 5.67 C ATOM 514 CG LYS A 31 17.147 0.141 1.378 1.00 6.00 C ATOM 515 CD LYS A 31 17.543 0.781 0.060 1.00 6.87 C ATOM 516 CE LYS A 31 18.683 0.020 -0.594 1.00 7.65 C ATOM 517 NZ LYS A 31 19.023 0.565 -1.933 1.00 8.32 N1+ ATOM 0 H LYS A 31 14.327 -1.394 2.101 1.00 4.30 H new ATOM 0 HA LYS A 31 16.125 0.041 3.978 1.00 5.19 H new ATOM 0 HB2 LYS A 31 15.151 0.899 1.228 1.00 5.67 H new ATOM 0 HB3 LYS A 31 16.192 1.824 2.293 1.00 5.67 H new ATOM 0 HG2 LYS A 31 17.982 0.201 2.076 1.00 6.00 H new ATOM 0 HG3 LYS A 31 16.939 -0.917 1.220 1.00 6.00 H new ATOM 0 HD2 LYS A 31 16.684 0.803 -0.610 1.00 6.87 H new ATOM 0 HD3 LYS A 31 17.842 1.816 0.229 1.00 6.87 H new ATOM 0 HE2 LYS A 31 19.563 0.063 0.048 1.00 7.65 H new ATOM 0 HE3 LYS A 31 18.409 -1.031 -0.690 1.00 7.65 H new ATOM 0 HZ1 LYS A 31 19.806 0.016 -2.343 1.00 8.32 H new ATOM 0 HZ2 LYS A 31 18.192 0.501 -2.555 1.00 8.32 H new ATOM 0 HZ3 LYS A 31 19.310 1.560 -1.840 1.00 8.32 H new HETATM 531 N NH2 A 32 13.286 1.246 2.845 1.00 5.96 N TER 534 NH2 A 32 HETATM 535 ZN ZN A 101 1.944 3.045 -0.988 1.00 0.26 ZN