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+ -167:sc=-0.00322 (180deg=-0.138) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.0745 (180deg=-0.374) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0162 USER MOD Single : A 21 GLN :FLIP amide:sc= -0.0971 F(o=-1.1,f=-0.097) USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0311) USER MOD Single : A 26 THR OG1 : rot -80:sc= 1.22 USER MOD Single : A 28 THR OG1 : rot -79:sc= -0.611 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.063 2.181 -2.838 1.00 1.49 N ATOM 2 CA ARG A 1 -13.090 1.246 -3.444 1.00 1.23 C ATOM 3 C ARG A 1 -12.165 0.675 -2.380 1.00 0.92 C ATOM 4 O ARG A 1 -11.398 1.412 -1.765 1.00 0.87 O ATOM 5 CB ARG A 1 -12.248 1.956 -4.504 1.00 1.39 C ATOM 6 CG ARG A 1 -13.037 2.411 -5.717 1.00 1.72 C ATOM 7 CD ARG A 1 -12.171 3.218 -6.668 1.00 2.08 C ATOM 8 NE ARG A 1 -11.016 2.456 -7.147 1.00 2.72 N ATOM 9 CZ ARG A 1 -9.927 3.015 -7.677 1.00 3.37 C ATOM 10 NH1 ARG A 1 -9.826 4.337 -7.757 1.00 3.46 N1+ ATOM 11 NH2 ARG A 1 -8.930 2.252 -8.107 1.00 4.31 N ATOM 0 H1 ARG A 1 -14.817 2.390 -3.523 1.00 1.49 H new ATOM 0 H2 ARG A 1 -14.478 1.748 -1.988 1.00 1.49 H new ATOM 0 H3 ARG A 1 -13.579 3.063 -2.575 1.00 1.49 H new ATOM 0 HA ARG A 1 -13.652 0.437 -3.910 1.00 1.23 H new ATOM 0 HB2 ARG A 1 -11.767 2.823 -4.050 1.00 1.39 H new ATOM 0 HB3 ARG A 1 -11.453 1.285 -4.831 1.00 1.39 H new ATOM 0 HG2 ARG A 1 -13.441 1.543 -6.238 1.00 1.72 H new ATOM 0 HG3 ARG A 1 -13.887 3.013 -5.396 1.00 1.72 H new ATOM 0 HD2 ARG A 1 -12.771 3.538 -7.520 1.00 2.08 H new ATOM 0 HD3 ARG A 1 -11.825 4.121 -6.164 1.00 2.08 H new ATOM 0 HE ARG A 1 -11.046 1.439 -7.071 1.00 2.72 H new ATOM 0 HH11 ARG A 1 -10.583 4.928 -7.413 1.00 3.46 H new ATOM 0 HH12 ARG A 1 -8.992 4.761 -8.163 1.00 3.46 H new ATOM 0 HH21 ARG A 1 -8.996 1.237 -8.032 1.00 4.31 H new ATOM 0 HH22 ARG A 1 -8.098 2.681 -8.512 1.00 4.31 H new ATOM 27 N PRO A 2 -12.233 -0.639 -2.129 1.00 0.80 N ATOM 28 CA PRO A 2 -11.293 -1.314 -1.242 1.00 0.58 C ATOM 29 C PRO A 2 -9.939 -1.504 -1.918 1.00 0.50 C ATOM 30 O PRO A 2 -9.832 -2.188 -2.938 1.00 0.76 O ATOM 31 CB PRO A 2 -11.944 -2.677 -0.967 1.00 0.73 C ATOM 32 CG PRO A 2 -13.303 -2.616 -1.586 1.00 1.00 C ATOM 33 CD PRO A 2 -13.230 -1.573 -2.664 1.00 1.00 C ATOM 0 HA PRO A 2 -11.105 -0.742 -0.334 1.00 0.58 H new ATOM 0 HB2 PRO A 2 -11.354 -3.485 -1.399 1.00 0.73 H new ATOM 0 HB3 PRO A 2 -12.011 -2.869 0.104 1.00 0.73 H new ATOM 0 HG2 PRO A 2 -13.585 -3.584 -2.000 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -14.057 -2.355 -0.843 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -12.919 -1.996 -3.619 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -14.193 -1.090 -2.828 1.00 1.00 H new ATOM 41 N PHE A 3 -8.916 -0.887 -1.362 1.00 0.23 N ATOM 42 CA PHE A 3 -7.575 -0.979 -1.914 1.00 0.22 C ATOM 43 C PHE A 3 -6.802 -2.089 -1.223 1.00 0.33 C ATOM 44 O PHE A 3 -6.933 -2.285 -0.017 1.00 0.73 O ATOM 45 CB PHE A 3 -6.848 0.359 -1.762 1.00 0.20 C ATOM 46 CG PHE A 3 -7.492 1.463 -2.545 1.00 0.20 C ATOM 47 CD1 PHE A 3 -7.244 1.598 -3.900 1.00 0.30 C ATOM 48 CD2 PHE A 3 -8.356 2.355 -1.932 1.00 0.21 C ATOM 49 CE1 PHE A 3 -7.845 2.603 -4.631 1.00 0.41 C ATOM 50 CE2 PHE A 3 -8.960 3.363 -2.657 1.00 0.33 C ATOM 51 CZ PHE A 3 -8.705 3.487 -4.009 1.00 0.43 C ATOM 0 H PHE A 3 -8.987 -0.312 -0.522 1.00 0.23 H new ATOM 0 HA PHE A 3 -7.644 -1.214 -2.976 1.00 0.22 H new ATOM 0 HB2 PHE A 3 -6.822 0.635 -0.708 1.00 0.20 H new ATOM 0 HB3 PHE A 3 -5.814 0.244 -2.087 1.00 0.20 H new ATOM 0 HD1 PHE A 3 -6.573 0.909 -4.391 1.00 0.30 H new ATOM 0 HD2 PHE A 3 -8.560 2.261 -0.876 1.00 0.21 H new ATOM 0 HE1 PHE A 3 -7.643 2.698 -5.688 1.00 0.41 H new ATOM 0 HE2 PHE A 3 -9.631 4.054 -2.168 1.00 0.33 H new ATOM 0 HZ PHE A 3 -9.177 4.274 -4.579 1.00 0.43 H new HETATM 61 N NLE A 4 -6.015 -2.824 -1.985 1.00 0.09 N HETATM 62 CA NLE A 4 -5.257 -3.933 -1.433 1.00 0.10 C HETATM 63 C NLE A 4 -3.844 -3.945 -1.985 1.00 0.11 C HETATM 64 O NLE A 4 -3.637 -3.957 -3.198 1.00 0.17 O HETATM 65 CB NLE A 4 -5.945 -5.259 -1.752 1.00 0.16 C HETATM 66 CG NLE A 4 -5.199 -6.479 -1.229 1.00 0.22 C HETATM 67 CD NLE A 4 -5.828 -7.769 -1.722 1.00 0.36 C HETATM 68 CE NLE A 4 -5.021 -8.957 -1.246 1.00 0.47 C HETATM 0 HG3 NLE A 4 -4.158 -6.435 -1.549 1.00 0.22 H new HETATM 0 HG2 NLE A 4 -5.198 -6.467 -0.139 1.00 0.22 H new HETATM 0 HE3 NLE A 4 -4.004 -8.885 -1.633 1.00 0.47 H new HETATM 0 HE2 NLE A 4 -4.995 -8.966 -0.156 1.00 0.47 H new HETATM 0 HE1 NLE A 4 -5.481 -9.877 -1.606 1.00 0.47 H new HETATM 0 HD3 NLE A 4 -6.852 -7.846 -1.357 1.00 0.36 H new HETATM 0 HD2 NLE A 4 -5.877 -7.766 -2.811 1.00 0.36 H new HETATM 0 HB3 NLE A 4 -6.949 -5.248 -1.327 1.00 0.16 H new HETATM 0 HB2 NLE A 4 -6.057 -5.349 -2.832 1.00 0.16 H new HETATM 0 HA NLE A 4 -5.211 -3.805 -0.351 1.00 0.10 H new HETATM 0 H NLE A 4 -5.576 -2.187 -2.650 1.00 0.09 H new ATOM 80 N CYS A 5 -2.875 -3.938 -1.091 1.00 0.10 N ATOM 81 CA CYS A 5 -1.487 -4.055 -1.485 1.00 0.12 C ATOM 82 C CYS A 5 -1.178 -5.489 -1.885 1.00 0.17 C ATOM 83 O CYS A 5 -0.993 -6.358 -1.030 1.00 0.19 O ATOM 84 CB CYS A 5 -0.564 -3.618 -0.356 1.00 0.12 C ATOM 85 SG CYS A 5 1.181 -3.930 -0.687 1.00 0.17 S ATOM 0 H CYS A 5 -3.025 -3.852 -0.086 1.00 0.10 H new ATOM 0 HA CYS A 5 -1.317 -3.400 -2.340 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.706 -2.553 -0.174 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.850 -4.138 0.558 1.00 0.12 H new ATOM 90 N THR A 6 -1.120 -5.730 -3.183 1.00 0.27 N ATOM 91 CA THR A 6 -0.862 -7.061 -3.697 1.00 0.35 C ATOM 92 C THR A 6 0.645 -7.298 -3.833 1.00 0.37 C ATOM 93 O THR A 6 1.140 -7.713 -4.882 1.00 0.47 O ATOM 94 CB THR A 6 -1.568 -7.261 -5.052 1.00 0.47 C ATOM 95 OG1 THR A 6 -2.874 -6.660 -5.002 1.00 0.91 O ATOM 96 CG2 THR A 6 -1.713 -8.741 -5.382 1.00 1.03 C ATOM 0 H THR A 6 -1.249 -5.018 -3.902 1.00 0.27 H new ATOM 0 HA THR A 6 -1.262 -7.789 -2.991 1.00 0.35 H new ATOM 0 HB THR A 6 -0.963 -6.790 -5.827 1.00 0.47 H new ATOM 0 HG1 THR A 6 -3.325 -6.784 -5.863 1.00 0.91 H new ATOM 0 HG21 THR A 6 -2.215 -8.852 -6.343 1.00 1.03 H new ATOM 0 HG22 THR A 6 -0.726 -9.201 -5.432 1.00 1.03 H new ATOM 0 HG23 THR A 6 -2.302 -9.231 -4.607 1.00 1.03 H new ATOM 104 N TRP A 7 1.372 -6.995 -2.766 1.00 0.31 N ATOM 105 CA TRP A 7 2.795 -7.270 -2.707 1.00 0.37 C ATOM 106 C TRP A 7 2.995 -8.686 -2.197 1.00 0.40 C ATOM 107 O TRP A 7 2.193 -9.167 -1.396 1.00 0.54 O ATOM 108 CB TRP A 7 3.494 -6.272 -1.780 1.00 0.39 C ATOM 109 CG TRP A 7 4.990 -6.340 -1.831 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.796 -7.193 -1.136 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.860 -5.504 -2.600 1.00 0.51 C ATOM 112 NE1 TRP A 7 7.112 -6.950 -1.439 1.00 0.66 N ATOM 113 CE2 TRP A 7 7.178 -5.914 -2.332 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.651 -4.450 -3.491 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.282 -5.307 -2.925 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.747 -3.846 -4.078 1.00 0.61 C ATOM 117 CH2 TRP A 7 8.049 -4.276 -3.794 1.00 0.67 C ATOM 0 H TRP A 7 0.994 -6.556 -1.927 1.00 0.31 H new ATOM 0 HA TRP A 7 3.229 -7.169 -3.702 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.177 -5.263 -2.043 1.00 0.39 H new ATOM 0 HB3 TRP A 7 3.167 -6.452 -0.756 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.449 -7.949 -0.448 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.911 -7.458 -1.061 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.651 -4.112 -3.718 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.287 -5.638 -2.707 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.597 -3.028 -4.767 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.885 -3.785 -4.270 1.00 0.67 H new HETATM 128 N AIB A 8 4.050 -9.339 -2.669 1.00 0.61 N HETATM 129 CA AIB A 8 4.362 -10.722 -2.291 1.00 0.65 C HETATM 130 C AIB A 8 4.454 -10.854 -0.760 1.00 0.65 C HETATM 131 O AIB A 8 5.482 -10.538 -0.160 1.00 0.76 O HETATM 132 CB1 AIB A 8 5.685 -11.127 -2.910 1.00 0.73 C HETATM 133 CB2 AIB A 8 3.305 -11.656 -2.847 1.00 0.78 C HETATM 0 H AIB A 8 4.716 -8.930 -3.324 1.00 0.61 H new HETATM 0 HB11 AIB A 8 5.918 -12.154 -2.630 1.00 0.73 H new HETATM 0 HB12 AIB A 8 5.617 -11.053 -3.995 1.00 0.73 H new HETATM 0 HB13 AIB A 8 6.473 -10.465 -2.550 1.00 0.73 H new HETATM 0 HB21 AIB A 8 3.541 -12.682 -2.564 1.00 0.78 H new HETATM 0 HB22 AIB A 8 2.330 -11.383 -2.444 1.00 0.78 H new HETATM 0 HB23 AIB A 8 3.284 -11.575 -3.934 1.00 0.78 H new ATOM 141 N GLY A 9 3.370 -11.305 -0.138 1.00 0.71 N ATOM 142 CA GLY A 9 3.377 -11.551 1.286 1.00 0.81 C ATOM 143 C GLY A 9 2.981 -10.336 2.095 1.00 0.65 C ATOM 144 O GLY A 9 3.557 -10.070 3.151 1.00 0.80 O ATOM 0 H GLY A 9 2.483 -11.505 -0.601 1.00 0.71 H new ATOM 0 HA2 GLY A 9 2.694 -12.370 1.512 1.00 0.81 H new ATOM 0 HA3 GLY A 9 4.373 -11.874 1.589 1.00 0.81 H new ATOM 148 N CYS A 10 2.004 -9.590 1.604 1.00 0.45 N ATOM 149 CA CYS A 10 1.514 -8.433 2.325 1.00 0.31 C ATOM 150 C CYS A 10 -0.011 -8.479 2.432 1.00 0.19 C ATOM 151 O CYS A 10 -0.551 -8.916 3.449 1.00 0.27 O ATOM 152 CB CYS A 10 1.985 -7.159 1.630 1.00 0.28 C ATOM 153 SG CYS A 10 1.742 -5.652 2.592 1.00 0.24 S ATOM 0 H CYS A 10 1.539 -9.766 0.714 1.00 0.45 H new ATOM 0 HA CYS A 10 1.916 -8.440 3.338 1.00 0.31 H new ATOM 0 HB2 CYS A 10 3.045 -7.258 1.395 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.456 -7.060 0.682 1.00 0.28 H new ATOM 158 N GLY A 11 -0.705 -8.053 1.381 1.00 0.15 N ATOM 159 CA GLY A 11 -2.153 -8.114 1.373 1.00 0.16 C ATOM 160 C GLY A 11 -2.804 -7.200 2.397 1.00 0.15 C ATOM 161 O GLY A 11 -3.790 -7.575 3.030 1.00 0.28 O ATOM 0 H GLY A 11 -0.288 -7.666 0.534 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.514 -7.849 0.379 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.467 -9.141 1.563 1.00 0.16 H new ATOM 165 N LYS A 12 -2.254 -6.007 2.571 1.00 0.11 N ATOM 166 CA LYS A 12 -2.857 -5.022 3.459 1.00 0.15 C ATOM 167 C LYS A 12 -3.958 -4.267 2.726 1.00 0.12 C ATOM 168 O LYS A 12 -3.818 -3.951 1.543 1.00 0.17 O ATOM 169 CB LYS A 12 -1.807 -4.042 3.994 1.00 0.24 C ATOM 170 CG LYS A 12 -0.770 -4.680 4.904 1.00 0.75 C ATOM 171 CD LYS A 12 -1.405 -5.287 6.146 1.00 1.23 C ATOM 172 CE LYS A 12 -0.355 -5.804 7.120 1.00 1.80 C ATOM 173 NZ LYS A 12 0.541 -4.721 7.602 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.397 -5.698 2.113 1.00 0.11 H new ATOM 0 HA LYS A 12 -3.289 -5.549 4.310 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -1.297 -3.576 3.151 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -2.313 -3.246 4.540 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -0.232 -5.453 4.356 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -0.036 -3.930 5.200 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -2.024 -4.539 6.641 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -2.065 -6.104 5.855 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.850 -6.271 7.972 1.00 1.80 H new ATOM 0 HE3 LYS A 12 0.240 -6.577 6.634 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 1.053 -5.045 8.447 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 1.223 -4.477 6.856 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -0.026 -3.882 7.840 1.00 2.23 H new ATOM 187 N ARG A 13 -5.049 -3.986 3.424 1.00 0.13 N ATOM 188 CA ARG A 13 -6.205 -3.349 2.807 1.00 0.13 C ATOM 189 C ARG A 13 -6.370 -1.917 3.302 1.00 0.12 C ATOM 190 O ARG A 13 -6.214 -1.639 4.493 1.00 0.16 O ATOM 191 CB ARG A 13 -7.472 -4.153 3.102 1.00 0.18 C ATOM 192 CG ARG A 13 -7.428 -5.581 2.584 1.00 0.84 C ATOM 193 CD ARG A 13 -8.685 -6.341 2.968 1.00 0.77 C ATOM 194 NE ARG A 13 -8.614 -7.759 2.616 1.00 1.57 N ATOM 195 CZ ARG A 13 -9.184 -8.730 3.331 1.00 2.12 C ATOM 196 NH1 ARG A 13 -9.871 -8.437 4.431 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -9.068 -9.994 2.945 1.00 3.21 N ATOM 0 H ARG A 13 -5.159 -4.189 4.418 1.00 0.13 H new ATOM 0 HA ARG A 13 -6.041 -3.322 1.730 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.636 -4.172 4.179 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.327 -3.642 2.659 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -7.320 -5.574 1.499 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.553 -6.091 2.988 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -8.850 -6.245 4.041 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -9.544 -5.890 2.472 1.00 0.77 H new ATOM 0 HE ARG A 13 -8.099 -8.020 1.775 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -9.964 -7.467 4.731 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -10.305 -9.183 4.975 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -8.543 -10.223 2.101 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -9.504 -10.736 3.492 1.00 3.21 H new ATOM 211 N PHE A 14 -6.682 -1.017 2.379 1.00 0.11 N ATOM 212 CA PHE A 14 -6.847 0.395 2.692 1.00 0.12 C ATOM 213 C PHE A 14 -8.113 0.931 2.030 1.00 0.14 C ATOM 214 O PHE A 14 -8.559 0.403 1.016 1.00 0.23 O ATOM 215 CB PHE A 14 -5.636 1.188 2.194 1.00 0.15 C ATOM 216 CG PHE A 14 -4.324 0.630 2.654 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.824 0.943 3.906 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.591 -0.206 1.833 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.615 0.432 4.331 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.381 -0.721 2.251 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.900 -0.407 3.514 1.00 0.19 C ATOM 0 H PHE A 14 -6.827 -1.245 1.395 1.00 0.11 H new ATOM 0 HA PHE A 14 -6.930 0.507 3.773 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.650 1.210 1.104 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.722 2.220 2.535 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.387 1.595 4.558 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.969 -0.459 0.854 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.231 0.692 5.306 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.811 -1.365 1.598 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.963 -0.823 3.854 1.00 0.19 H new ATOM 231 N THR A 15 -8.694 1.966 2.611 1.00 0.13 N ATOM 232 CA THR A 15 -9.865 2.606 2.029 1.00 0.16 C ATOM 233 C THR A 15 -9.451 3.881 1.292 1.00 0.14 C ATOM 234 O THR A 15 -10.246 4.505 0.588 1.00 0.28 O ATOM 235 CB THR A 15 -10.900 2.947 3.120 1.00 0.25 C ATOM 236 OG1 THR A 15 -11.062 1.824 3.998 1.00 1.03 O ATOM 237 CG2 THR A 15 -12.249 3.309 2.513 1.00 1.16 C ATOM 0 H THR A 15 -8.375 2.383 3.486 1.00 0.13 H new ATOM 0 HA THR A 15 -10.321 1.912 1.323 1.00 0.16 H new ATOM 0 HB THR A 15 -10.531 3.809 3.676 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.719 2.043 4.692 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.955 3.544 3.309 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.134 4.176 1.862 1.00 1.16 H new ATOM 0 HG23 THR A 15 -12.624 2.467 1.932 1.00 1.16 H new ATOM 245 N ARG A 16 -8.194 4.254 1.457 1.00 0.12 N ATOM 246 CA ARG A 16 -7.655 5.444 0.821 1.00 0.14 C ATOM 247 C ARG A 16 -6.603 5.051 -0.208 1.00 0.12 C ATOM 248 O ARG A 16 -5.708 4.252 0.082 1.00 0.13 O ATOM 249 CB ARG A 16 -7.015 6.352 1.868 1.00 0.24 C ATOM 250 CG ARG A 16 -7.921 6.696 3.036 1.00 0.36 C ATOM 251 CD ARG A 16 -7.131 7.309 4.182 1.00 1.34 C ATOM 252 NE ARG A 16 -7.982 7.639 5.320 1.00 2.17 N ATOM 253 CZ ARG A 16 -7.573 7.611 6.588 1.00 3.16 C ATOM 254 NH1 ARG A 16 -6.323 7.268 6.885 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -8.414 7.941 7.559 1.00 4.11 N ATOM 0 H ARG A 16 -7.522 3.745 2.031 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.469 5.975 0.328 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.117 5.868 2.251 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.698 7.276 1.385 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.692 7.393 2.709 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.430 5.797 3.382 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -6.355 6.613 4.500 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -6.627 8.210 3.833 1.00 1.34 H new ATOM 0 HE ARG A 16 -8.948 7.907 5.134 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -5.670 7.024 6.140 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -6.017 7.249 7.858 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -9.370 8.215 7.334 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -8.104 7.921 8.531 1.00 4.11 H new ATOM 269 N SER A 17 -6.706 5.617 -1.401 1.00 0.15 N ATOM 270 CA SER A 17 -5.755 5.331 -2.463 1.00 0.18 C ATOM 271 C SER A 17 -4.402 5.949 -2.147 1.00 0.15 C ATOM 272 O SER A 17 -3.354 5.393 -2.475 1.00 0.17 O ATOM 273 CB SER A 17 -6.288 5.863 -3.793 1.00 0.27 C ATOM 274 OG SER A 17 -6.760 7.192 -3.650 1.00 0.75 O ATOM 0 H SER A 17 -7.440 6.278 -1.658 1.00 0.15 H new ATOM 0 HA SER A 17 -5.627 4.251 -2.540 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.500 5.831 -4.545 1.00 0.27 H new ATOM 0 HB3 SER A 17 -7.094 5.222 -4.149 1.00 0.27 H new ATOM 0 HG SER A 17 -7.095 7.515 -4.513 1.00 0.75 H new ATOM 280 N ASP A 18 -4.432 7.099 -1.491 1.00 0.14 N ATOM 281 CA ASP A 18 -3.211 7.784 -1.097 1.00 0.16 C ATOM 282 C ASP A 18 -2.551 7.066 0.075 1.00 0.11 C ATOM 283 O ASP A 18 -1.334 7.114 0.236 1.00 0.12 O ATOM 284 CB ASP A 18 -3.491 9.248 -0.744 1.00 0.25 C ATOM 285 CG ASP A 18 -4.367 9.407 0.481 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.607 9.289 0.355 1.00 1.91 O ATOM 287 OD2 ASP A 18 -3.822 9.664 1.572 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.291 7.578 -1.220 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.525 7.768 -1.944 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -2.545 9.762 -0.576 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -3.972 9.735 -1.593 1.00 0.25 H new ATOM 292 N GLU A 19 -3.363 6.387 0.878 1.00 0.10 N ATOM 293 CA GLU A 19 -2.854 5.572 1.975 1.00 0.10 C ATOM 294 C GLU A 19 -2.109 4.369 1.413 1.00 0.08 C ATOM 295 O GLU A 19 -1.038 4.011 1.894 1.00 0.10 O ATOM 296 CB GLU A 19 -3.995 5.102 2.878 1.00 0.16 C ATOM 297 CG GLU A 19 -3.538 4.363 4.122 1.00 0.63 C ATOM 298 CD GLU A 19 -2.985 5.285 5.189 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.791 5.845 5.961 1.00 0.94 O ATOM 300 OE2 GLU A 19 -1.748 5.444 5.271 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.379 6.385 0.789 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.172 6.178 2.572 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.585 5.967 3.179 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.654 4.451 2.303 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.377 3.802 4.534 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -2.774 3.636 3.846 1.00 0.63 H new ATOM 307 N LEU A 20 -2.687 3.753 0.384 1.00 0.07 N ATOM 308 CA LEU A 20 -2.039 2.652 -0.317 1.00 0.08 C ATOM 309 C LEU A 20 -0.722 3.110 -0.938 1.00 0.08 C ATOM 310 O LEU A 20 0.293 2.422 -0.836 1.00 0.09 O ATOM 311 CB LEU A 20 -2.965 2.091 -1.400 1.00 0.10 C ATOM 312 CG LEU A 20 -2.318 1.068 -2.340 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.890 -0.175 -1.576 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.269 0.698 -3.469 1.00 0.17 C ATOM 0 H LEU A 20 -3.606 4.000 0.018 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.826 1.865 0.406 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.824 1.625 -0.917 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.346 2.920 -1.997 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.429 1.525 -2.774 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.434 -0.886 -2.265 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.168 0.101 -0.808 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.761 -0.632 -1.107 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.790 -0.029 -4.125 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.179 0.266 -3.052 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.520 1.591 -4.041 1.00 0.17 H new ATOM 326 N GLN A 21 -0.746 4.270 -1.582 1.00 0.10 N ATOM 327 CA GLN A 21 0.467 4.854 -2.149 1.00 0.12 C ATOM 328 C GLN A 21 1.511 5.075 -1.059 1.00 0.09 C ATOM 329 O GLN A 21 2.672 4.682 -1.203 1.00 0.11 O ATOM 330 CB GLN A 21 0.153 6.180 -2.845 1.00 0.19 C ATOM 331 CG GLN A 21 -0.639 6.032 -4.134 1.00 1.06 C ATOM 332 CD GLN A 21 -1.023 7.368 -4.737 1.00 1.66 C ATOM 333 OE1 GLN A 21 -2.200 7.857 -4.388 1.00 2.34 O flip ATOM 334 NE2 GLN A 21 -0.271 7.953 -5.518 1.00 2.22 N flip ATOM 0 H GLN A 21 -1.589 4.826 -1.726 1.00 0.10 H new ATOM 0 HA GLN A 21 0.867 4.158 -2.886 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.407 6.815 -2.158 1.00 0.19 H new ATOM 0 HB3 GLN A 21 1.089 6.694 -3.063 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.049 5.467 -4.856 1.00 1.06 H new ATOM 0 HG3 GLN A 21 -1.541 5.453 -3.938 1.00 1.06 H new ATOM 0 HE21 GLN A 21 0.630 7.542 -5.763 1.00 2.22 H new ATOM 0 HE22 GLN A 21 -0.549 8.848 -5.920 1.00 2.22 H new ATOM 343 N ARG A 22 1.074 5.692 0.033 1.00 0.11 N ATOM 344 CA ARG A 22 1.923 5.934 1.191 1.00 0.15 C ATOM 345 C ARG A 22 2.502 4.622 1.705 1.00 0.11 C ATOM 346 O ARG A 22 3.679 4.535 2.054 1.00 0.15 O ATOM 347 CB ARG A 22 1.101 6.614 2.288 1.00 0.25 C ATOM 348 CG ARG A 22 1.877 6.919 3.557 1.00 0.37 C ATOM 349 CD ARG A 22 0.954 7.442 4.646 1.00 0.51 C ATOM 350 NE ARG A 22 0.311 8.701 4.269 1.00 1.09 N ATOM 351 CZ ARG A 22 -0.913 9.063 4.662 1.00 1.51 C ATOM 352 NH1 ARG A 22 -1.682 8.217 5.338 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 -1.383 10.262 4.346 1.00 2.47 N ATOM 0 H ARG A 22 0.120 6.038 0.139 1.00 0.11 H new ATOM 0 HA ARG A 22 2.749 6.584 0.902 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.692 7.545 1.894 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.254 5.975 2.539 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.382 6.018 3.905 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.651 7.657 3.346 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.189 6.696 4.861 1.00 0.51 H new ATOM 0 HD3 ARG A 22 1.524 7.588 5.564 1.00 0.51 H new ATOM 0 HE ARG A 22 0.830 9.342 3.669 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -1.339 7.283 5.561 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -2.616 8.502 5.634 1.00 1.42 H new ATOM 0 HH21 ARG A 22 -0.810 10.908 3.803 1.00 2.47 H new ATOM 0 HH22 ARG A 22 -2.318 10.539 4.646 1.00 2.47 H new ATOM 367 N HIS A 23 1.662 3.599 1.727 1.00 0.10 N ATOM 368 CA HIS A 23 2.064 2.284 2.186 1.00 0.10 C ATOM 369 C HIS A 23 3.108 1.670 1.254 1.00 0.11 C ATOM 370 O HIS A 23 4.100 1.118 1.718 1.00 0.17 O ATOM 371 CB HIS A 23 0.843 1.363 2.309 1.00 0.12 C ATOM 372 CG HIS A 23 1.212 -0.069 2.498 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.506 -0.651 3.726 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.412 -1.027 1.568 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.884 -1.918 3.494 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.838 -2.158 2.211 1.00 0.15 N ATOM 0 H HIS A 23 0.688 3.659 1.429 1.00 0.10 H new ATOM 0 HA HIS A 23 2.518 2.394 3.171 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.232 1.689 3.150 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.230 1.460 1.413 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.445 -0.198 4.638 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.262 -0.920 0.504 1.00 0.12 H new ATOM 0 HE1 HIS A 23 2.180 -2.629 4.251 1.00 0.19 H new ATOM 384 N LYS A 24 2.885 1.774 -0.053 1.00 0.10 N ATOM 385 CA LYS A 24 3.810 1.211 -1.041 1.00 0.14 C ATOM 386 C LYS A 24 5.226 1.747 -0.842 1.00 0.15 C ATOM 387 O LYS A 24 6.211 1.072 -1.169 1.00 0.17 O ATOM 388 CB LYS A 24 3.345 1.515 -2.470 1.00 0.22 C ATOM 389 CG LYS A 24 2.127 0.720 -2.925 1.00 0.28 C ATOM 390 CD LYS A 24 1.712 1.121 -4.333 1.00 1.08 C ATOM 391 CE LYS A 24 0.528 0.307 -4.835 1.00 1.23 C ATOM 392 NZ LYS A 24 0.885 -1.117 -5.089 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.073 2.242 -0.456 1.00 0.10 H new ATOM 0 HA LYS A 24 3.818 0.131 -0.893 1.00 0.14 H new ATOM 0 HB2 LYS A 24 3.117 2.578 -2.545 1.00 0.22 H new ATOM 0 HB3 LYS A 24 4.169 1.316 -3.156 1.00 0.22 H new ATOM 0 HG2 LYS A 24 2.353 -0.346 -2.898 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.300 0.888 -2.236 1.00 0.28 H new ATOM 0 HD2 LYS A 24 1.455 2.180 -4.347 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.556 0.989 -5.011 1.00 1.08 H new ATOM 0 HE2 LYS A 24 -0.277 0.352 -4.102 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.147 0.753 -5.754 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.076 -1.605 -5.524 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 1.702 -1.161 -5.731 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 1.126 -1.580 -4.190 1.00 1.43 H new ATOM 406 N ARG A 25 5.325 2.949 -0.282 1.00 0.17 N ATOM 407 CA ARG A 25 6.614 3.576 -0.032 1.00 0.22 C ATOM 408 C ARG A 25 7.453 2.754 0.948 1.00 0.25 C ATOM 409 O ARG A 25 8.674 2.899 0.997 1.00 0.39 O ATOM 410 CB ARG A 25 6.424 4.995 0.507 1.00 0.33 C ATOM 411 CG ARG A 25 5.628 5.899 -0.418 1.00 0.46 C ATOM 412 CD ARG A 25 5.537 7.315 0.130 1.00 0.63 C ATOM 413 NE ARG A 25 6.827 8.003 0.098 1.00 1.40 N ATOM 414 CZ ARG A 25 7.334 8.694 1.119 1.00 2.00 C ATOM 415 NH1 ARG A 25 6.691 8.750 2.279 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 8.493 9.327 0.979 1.00 2.90 N ATOM 0 H ARG A 25 4.523 3.508 0.008 1.00 0.17 H new ATOM 0 HA ARG A 25 7.148 3.623 -0.981 1.00 0.22 H new ATOM 0 HB2 ARG A 25 5.920 4.943 1.472 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.403 5.441 0.683 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.096 5.918 -1.402 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.625 5.494 -0.550 1.00 0.46 H new ATOM 0 HD2 ARG A 25 4.810 7.882 -0.452 1.00 0.63 H new ATOM 0 HD3 ARG A 25 5.169 7.283 1.156 1.00 0.63 H new ATOM 0 HE ARG A 25 7.374 7.951 -0.761 1.00 1.40 H new ATOM 0 HH11 ARG A 25 5.803 8.262 2.394 1.00 1.85 H new ATOM 0 HH12 ARG A 25 7.085 9.281 3.056 1.00 1.85 H new ATOM 0 HH21 ARG A 25 8.994 9.284 0.091 1.00 2.90 H new ATOM 0 HH22 ARG A 25 8.883 9.856 1.759 1.00 2.90 H new ATOM 430 N THR A 26 6.805 1.885 1.718 1.00 0.25 N ATOM 431 CA THR A 26 7.519 1.056 2.678 1.00 0.32 C ATOM 432 C THR A 26 8.328 -0.018 1.959 1.00 0.33 C ATOM 433 O THR A 26 9.515 -0.200 2.234 1.00 0.47 O ATOM 434 CB THR A 26 6.573 0.383 3.698 1.00 0.41 C ATOM 435 OG1 THR A 26 5.646 -0.484 3.032 1.00 0.83 O ATOM 436 CG2 THR A 26 5.808 1.422 4.503 1.00 0.59 C ATOM 0 H THR A 26 5.796 1.739 1.695 1.00 0.25 H new ATOM 0 HA THR A 26 8.186 1.721 3.227 1.00 0.32 H new ATOM 0 HB THR A 26 7.188 -0.205 4.379 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.916 0.048 2.652 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.150 0.920 5.213 1.00 0.59 H new ATOM 0 HG22 THR A 26 6.512 2.053 5.045 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.212 2.038 3.829 1.00 0.59 H new ATOM 444 N HIS A 27 7.689 -0.704 1.014 1.00 0.28 N ATOM 445 CA HIS A 27 8.346 -1.771 0.266 1.00 0.30 C ATOM 446 C HIS A 27 9.445 -1.194 -0.608 1.00 0.34 C ATOM 447 O HIS A 27 10.516 -1.782 -0.759 1.00 0.38 O ATOM 448 CB HIS A 27 7.352 -2.525 -0.621 1.00 0.30 C ATOM 449 CG HIS A 27 6.236 -3.198 0.114 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.383 -4.336 0.905 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.915 -2.891 0.139 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.165 -4.672 1.370 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.277 -3.824 0.924 1.00 0.24 N ATOM 0 H HIS A 27 6.718 -0.540 0.749 1.00 0.28 H new ATOM 0 HA HIS A 27 8.769 -2.468 0.990 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.925 -1.825 -1.339 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.896 -3.276 -1.193 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.257 -4.826 1.097 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.446 -2.060 -0.368 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.954 -5.514 2.013 1.00 0.34 H new ATOM 461 N THR A 28 9.176 -0.021 -1.165 1.00 0.39 N ATOM 462 CA THR A 28 10.126 0.648 -2.031 1.00 0.51 C ATOM 463 C THR A 28 11.174 1.404 -1.215 1.00 1.07 C ATOM 464 O THR A 28 12.005 2.127 -1.763 1.00 1.59 O ATOM 465 CB THR A 28 9.401 1.618 -2.981 1.00 1.07 C ATOM 466 OG1 THR A 28 8.499 2.447 -2.235 1.00 1.78 O ATOM 467 CG2 THR A 28 8.629 0.852 -4.045 1.00 0.82 C ATOM 0 H THR A 28 8.301 0.486 -1.029 1.00 0.39 H new ATOM 0 HA THR A 28 10.633 -0.115 -2.622 1.00 0.51 H new ATOM 0 HB THR A 28 10.148 2.242 -3.473 1.00 1.07 H new ATOM 0 HG1 THR A 28 7.683 1.943 -2.033 1.00 1.78 H new ATOM 0 HG21 THR A 28 8.124 1.556 -4.706 1.00 0.82 H new ATOM 0 HG22 THR A 28 9.319 0.240 -4.626 1.00 0.82 H new ATOM 0 HG23 THR A 28 7.890 0.210 -3.566 1.00 0.82 H new ATOM 475 N GLY A 29 11.121 1.230 0.100 1.00 1.75 N ATOM 476 CA GLY A 29 12.088 1.854 0.976 1.00 2.45 C ATOM 477 C GLY A 29 12.983 0.833 1.646 1.00 3.23 C ATOM 478 O GLY A 29 13.807 1.178 2.493 1.00 3.94 O ATOM 0 H GLY A 29 10.419 0.663 0.576 1.00 1.75 H new ATOM 0 HA2 GLY A 29 12.699 2.553 0.404 1.00 2.45 H new ATOM 0 HA3 GLY A 29 11.567 2.435 1.737 1.00 2.45 H new ATOM 482 N GLU A 30 12.821 -0.427 1.264 1.00 3.65 N ATOM 483 CA GLU A 30 13.632 -1.506 1.815 1.00 4.77 C ATOM 484 C GLU A 30 14.858 -1.736 0.947 1.00 5.13 C ATOM 485 O GLU A 30 14.808 -1.531 -0.268 1.00 5.68 O ATOM 486 CB GLU A 30 12.833 -2.806 1.902 1.00 5.63 C ATOM 487 CG GLU A 30 11.605 -2.734 2.790 1.00 6.09 C ATOM 488 CD GLU A 30 10.928 -4.079 2.928 1.00 6.97 C ATOM 489 OE1 GLU A 30 11.205 -4.789 3.915 1.00 7.32 O ATOM 490 OE2 GLU A 30 10.124 -4.442 2.043 1.00 7.52 O1- ATOM 0 H GLU A 30 12.134 -0.728 0.573 1.00 3.65 H new ATOM 0 HA GLU A 30 13.938 -1.211 2.819 1.00 4.77 H new ATOM 0 HB2 GLU A 30 12.523 -3.094 0.898 1.00 5.63 H new ATOM 0 HB3 GLU A 30 13.487 -3.595 2.272 1.00 5.63 H new ATOM 0 HG2 GLU A 30 11.891 -2.369 3.776 1.00 6.09 H new ATOM 0 HG3 GLU A 30 10.900 -2.013 2.376 1.00 6.09 H new ATOM 497 N LYS A 31 15.946 -2.176 1.559 1.00 5.24 N ATOM 498 CA LYS A 31 17.174 -2.444 0.831 1.00 5.99 C ATOM 499 C LYS A 31 17.498 -3.933 0.888 1.00 6.17 C ATOM 500 O LYS A 31 18.171 -4.406 1.802 1.00 6.59 O ATOM 501 CB LYS A 31 18.328 -1.621 1.412 1.00 6.33 C ATOM 502 CG LYS A 31 19.607 -1.698 0.596 1.00 6.99 C ATOM 503 CD LYS A 31 20.734 -0.912 1.245 1.00 7.69 C ATOM 504 CE LYS A 31 22.007 -0.995 0.423 1.00 8.59 C ATOM 505 NZ LYS A 31 23.133 -0.261 1.059 1.00 8.93 N1+ ATOM 0 H LYS A 31 16.003 -2.355 2.562 1.00 5.24 H new ATOM 0 HA LYS A 31 17.037 -2.155 -0.211 1.00 5.99 H new ATOM 0 HB2 LYS A 31 18.017 -0.579 1.486 1.00 6.33 H new ATOM 0 HB3 LYS A 31 18.533 -1.965 2.426 1.00 6.33 H new ATOM 0 HG2 LYS A 31 19.906 -2.740 0.486 1.00 6.99 H new ATOM 0 HG3 LYS A 31 19.423 -1.311 -0.406 1.00 6.99 H new ATOM 0 HD2 LYS A 31 20.437 0.131 1.355 1.00 7.69 H new ATOM 0 HD3 LYS A 31 20.920 -1.298 2.247 1.00 7.69 H new ATOM 0 HE2 LYS A 31 22.285 -2.041 0.291 1.00 8.59 H new ATOM 0 HE3 LYS A 31 21.824 -0.586 -0.571 1.00 8.59 H new ATOM 0 HZ1 LYS A 31 23.982 -0.344 0.464 1.00 8.93 H new ATOM 0 HZ2 LYS A 31 22.879 0.742 1.162 1.00 8.93 H new ATOM 0 HZ3 LYS A 31 23.327 -0.667 1.997 1.00 8.93 H new HETATM 519 N NH2 A 32 16.997 -4.678 -0.080 1.00 6.25 N TER 522 NH2 A 32 HETATM 523 ZN ZN A 101 2.320 -3.849 1.299 1.00 0.19 ZN