USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 hydrogens (82 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 12 MMO H2 : A 12 MMO N : A 11 LYS C :(H bumps) USER MOD NoAdj-H: A 17 B3D H2 : A 17 B3D N : A 16 SER C :(H bumps) USER MOD NoAdj-H: A 17 B3D H : A 17 B3D N : A 16 SER C :(H bumps) USER MOD NoAdj-H: A 21 HMR H2 : A 21 HMR N : A 20 GLN C :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HMR H2 : A 24 HMR N : A 23 LYS C :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 27 B3T HNA : A 27 B3T N : A 26 HIS C :(H bumps) USER MOD NoAdj-H: A 27 B3T HN : A 27 B3T N : A 26 HIS C :(H bumps) USER MOD Single : A 5 THR OG1 : rot 16:sc= 0.724 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -43:sc= 0.32 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 B3D OE1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.911 K(o=-0.91,f=-0.068) USER MOD Single : A 21 HMR NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 152:sc= 0.39 (180deg=0.198) USER MOD Single : A 24 HMR NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -83:sc= 1.27 USER MOD Single : A 27 B3T OD1 : rot 76:sc= 0.108 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.957 -0.023 3.607 1.00 0.94 N ATOM 2 CA PRO A 1 -10.784 -0.057 2.716 1.00 0.45 C ATOM 3 C PRO A 1 -9.506 0.189 3.513 1.00 0.37 C ATOM 4 O PRO A 1 -9.555 0.420 4.723 1.00 0.55 O ATOM 5 CB PRO A 1 -10.954 1.011 1.642 1.00 1.13 C ATOM 6 CG PRO A 1 -12.276 1.627 1.955 1.00 1.31 C ATOM 7 CD PRO A 1 -12.570 1.299 3.402 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.682 -0.153 4.581 1.00 0.94 H new ATOM 0 H3 PRO A 1 -12.612 -0.771 3.380 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.706 -1.038 2.248 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -10.151 1.747 1.680 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -10.942 0.578 0.642 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -12.248 2.705 1.800 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -13.053 1.231 1.302 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -12.143 2.044 4.073 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.643 1.274 3.594 1.00 1.20 H new ATOM 17 N PHE A 2 -8.372 0.125 2.832 1.00 0.25 N ATOM 18 CA PHE A 2 -7.077 0.348 3.458 1.00 0.26 C ATOM 19 C PHE A 2 -6.374 1.516 2.775 1.00 0.26 C ATOM 20 O PHE A 2 -6.441 1.643 1.555 1.00 0.37 O ATOM 21 CB PHE A 2 -6.203 -0.906 3.348 1.00 0.34 C ATOM 22 CG PHE A 2 -6.842 -2.153 3.891 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.502 -3.030 3.047 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.791 -2.442 5.244 1.00 0.39 C ATOM 25 CE1 PHE A 2 -8.098 -4.174 3.543 1.00 0.32 C ATOM 26 CE2 PHE A 2 -7.384 -3.584 5.745 1.00 0.41 C ATOM 27 CZ PHE A 2 -8.010 -4.466 4.893 1.00 0.35 C ATOM 0 H PHE A 2 -8.323 -0.082 1.834 1.00 0.25 H new ATOM 0 HA PHE A 2 -7.234 0.576 4.512 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.950 -1.068 2.300 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -5.267 -0.730 3.879 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.552 -2.818 1.989 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -6.282 -1.767 5.915 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.631 -4.838 2.879 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -7.357 -3.785 6.806 1.00 0.41 H new ATOM 0 HZ PHE A 2 -8.431 -5.383 5.277 1.00 0.35 H new HETATM 37 N 9KK A 3 -5.696 2.389 3.531 1.00 0.29 N HETATM 38 CE 9KK A 3 -5.103 8.556 3.309 1.00 0.99 C HETATM 39 CD 9KK A 3 -5.639 7.255 3.863 1.00 0.93 C HETATM 40 CG 9KK A 3 -5.056 6.075 3.099 1.00 0.85 C HETATM 41 CB 9KK A 3 -5.549 4.750 3.657 1.00 0.45 C HETATM 42 CA 9KK A 3 -5.000 3.527 2.916 1.00 0.31 C HETATM 43 CM 9KK A 3 -5.654 2.207 4.998 1.00 0.43 C HETATM 44 C 9KK A 3 -3.479 3.440 3.060 1.00 0.39 C HETATM 45 O 9KK A 3 -2.955 3.080 4.115 1.00 0.68 O ATOM 59 N CYS A 4 -2.777 3.783 1.986 1.00 0.22 N ATOM 60 CA CYS A 4 -1.318 3.743 1.971 1.00 0.30 C ATOM 61 C CYS A 4 -0.715 4.682 3.018 1.00 0.67 C ATOM 62 O CYS A 4 0.339 4.397 3.583 1.00 1.71 O ATOM 63 CB CYS A 4 -0.786 4.091 0.577 1.00 0.29 C ATOM 64 SG CYS A 4 1.007 4.296 0.511 1.00 0.40 S ATOM 0 H CYS A 4 -3.197 4.094 1.110 1.00 0.22 H new ATOM 0 HA CYS A 4 -1.016 2.727 2.223 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -1.078 3.305 -0.120 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.260 5.012 0.237 1.00 0.29 H new ATOM 69 N THR A 5 -1.406 5.801 3.257 1.00 0.40 N ATOM 70 CA THR A 5 -1.028 6.809 4.263 1.00 0.47 C ATOM 71 C THR A 5 0.394 7.354 4.077 1.00 0.41 C ATOM 72 O THR A 5 0.927 8.013 4.967 1.00 0.54 O ATOM 73 CB THR A 5 -1.202 6.295 5.717 1.00 0.82 C ATOM 74 OG1 THR A 5 -0.471 5.080 5.934 1.00 1.39 O ATOM 75 CG2 THR A 5 -2.670 6.062 6.039 1.00 1.47 C ATOM 0 H THR A 5 -2.259 6.039 2.750 1.00 0.40 H new ATOM 0 HA THR A 5 -1.724 7.632 4.097 1.00 0.47 H new ATOM 0 HB THR A 5 -0.806 7.066 6.378 1.00 0.82 H new ATOM 0 HG1 THR A 5 0.185 4.960 5.216 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.765 5.702 7.063 1.00 1.47 H new ATOM 0 HG22 THR A 5 -3.219 6.997 5.930 1.00 1.47 H new ATOM 0 HG23 THR A 5 -3.079 5.319 5.354 1.00 1.47 H new ATOM 83 N TRP A 6 0.994 7.102 2.920 1.00 0.37 N ATOM 84 CA TRP A 6 2.329 7.602 2.635 1.00 0.47 C ATOM 85 C TRP A 6 2.248 9.065 2.223 1.00 0.61 C ATOM 86 O TRP A 6 1.365 9.446 1.451 1.00 0.63 O ATOM 87 CB TRP A 6 2.975 6.770 1.526 1.00 0.47 C ATOM 88 CG TRP A 6 4.441 7.009 1.366 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.036 8.046 0.713 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.500 6.182 1.857 1.00 0.67 C ATOM 91 NE1 TRP A 6 6.399 7.917 0.772 1.00 0.85 N ATOM 92 CE2 TRP A 6 6.710 6.782 1.469 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.543 4.993 2.589 1.00 0.68 C ATOM 94 CZ2 TRP A 6 7.947 6.235 1.787 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.772 4.451 2.905 1.00 0.82 C ATOM 96 CH2 TRP A 6 7.957 5.073 2.505 1.00 0.94 C ATOM 0 H TRP A 6 0.577 6.555 2.167 1.00 0.37 H new ATOM 0 HA TRP A 6 2.944 7.520 3.531 1.00 0.47 H new ATOM 0 HB2 TRP A 6 2.810 5.713 1.735 1.00 0.47 H new ATOM 0 HB3 TRP A 6 2.476 6.990 0.582 1.00 0.47 H new ATOM 0 HD1 TRP A 6 4.511 8.851 0.221 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.073 8.563 0.362 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.631 4.507 2.902 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 8.866 6.711 1.478 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.818 3.532 3.470 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.903 4.625 2.770 1.00 0.94 H new HETATM 107 N AIB A 7 3.170 9.868 2.742 1.00 0.79 N HETATM 108 CA AIB A 7 3.186 11.315 2.506 1.00 0.99 C HETATM 109 C AIB A 7 3.203 11.610 1.000 1.00 0.94 C HETATM 110 O AIB A 7 4.171 11.289 0.306 1.00 0.94 O HETATM 111 CB1 AIB A 7 4.423 11.910 3.140 1.00 1.21 C HETATM 112 CB2 AIB A 7 1.981 11.959 3.173 1.00 1.13 C HETATM 0 H AIB A 7 3.929 9.539 3.339 1.00 0.79 H new HETATM 0 HB11 AIB A 7 4.439 12.986 2.967 1.00 1.21 H new HETATM 0 HB12 AIB A 7 4.412 11.715 4.212 1.00 1.21 H new HETATM 0 HB13 AIB A 7 5.311 11.458 2.698 1.00 1.21 H new HETATM 0 HB21 AIB A 7 1.998 13.034 2.995 1.00 1.13 H new HETATM 0 HB22 AIB A 7 1.066 11.536 2.758 1.00 1.13 H new HETATM 0 HB23 AIB A 7 2.014 11.769 4.246 1.00 1.13 H new ATOM 120 N GLY A 8 2.128 12.205 0.500 1.00 0.95 N ATOM 121 CA GLY A 8 2.082 12.614 -0.886 1.00 0.93 C ATOM 122 C GLY A 8 1.479 11.563 -1.792 1.00 0.76 C ATOM 123 O GLY A 8 1.297 11.798 -2.988 1.00 0.83 O ATOM 0 H GLY A 8 1.284 12.412 1.034 1.00 0.95 H new ATOM 0 HA2 GLY A 8 1.502 13.533 -0.969 1.00 0.93 H new ATOM 0 HA3 GLY A 8 3.092 12.842 -1.226 1.00 0.93 H new ATOM 127 N CYS A 9 1.157 10.410 -1.228 1.00 0.61 N ATOM 128 CA CYS A 9 0.622 9.311 -2.009 1.00 0.55 C ATOM 129 C CYS A 9 -0.906 9.344 -2.017 1.00 0.92 C ATOM 130 O CYS A 9 -1.517 9.731 -3.016 1.00 1.94 O ATOM 131 CB CYS A 9 1.132 7.979 -1.455 1.00 0.42 C ATOM 132 SG CYS A 9 0.735 6.559 -2.493 1.00 0.36 S ATOM 0 H CYS A 9 1.257 10.213 -0.232 1.00 0.61 H new ATOM 0 HA CYS A 9 0.964 9.416 -3.039 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.214 8.037 -1.333 1.00 0.42 H new ATOM 0 HB3 CYS A 9 0.708 7.822 -0.463 1.00 0.42 H new ATOM 137 N GLY A 10 -1.520 8.956 -0.905 1.00 0.51 N ATOM 138 CA GLY A 10 -2.970 8.978 -0.805 1.00 0.65 C ATOM 139 C GLY A 10 -3.645 7.971 -1.720 1.00 0.58 C ATOM 140 O GLY A 10 -4.418 8.344 -2.601 1.00 0.90 O ATOM 0 H GLY A 10 -1.039 8.626 -0.068 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -3.260 8.775 0.226 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.330 9.978 -1.047 1.00 0.65 H new ATOM 144 N LYS A 11 -3.347 6.692 -1.518 1.00 0.37 N ATOM 145 CA LYS A 11 -3.973 5.627 -2.294 1.00 0.28 C ATOM 146 C LYS A 11 -4.801 4.719 -1.384 1.00 0.22 C ATOM 147 O LYS A 11 -4.406 4.469 -0.242 1.00 0.28 O ATOM 148 CB LYS A 11 -2.913 4.781 -3.011 1.00 0.36 C ATOM 149 CG LYS A 11 -2.081 5.536 -4.036 1.00 0.42 C ATOM 150 CD LYS A 11 -2.934 6.085 -5.169 1.00 0.67 C ATOM 151 CE LYS A 11 -2.073 6.576 -6.322 1.00 1.05 C ATOM 152 NZ LYS A 11 -2.873 7.289 -7.349 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.675 6.367 -0.823 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.623 6.093 -3.035 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.244 4.353 -2.264 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.409 3.948 -3.509 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.558 6.357 -3.545 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.319 4.872 -4.445 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.613 5.310 -5.524 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.551 6.904 -4.799 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.299 7.241 -5.939 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -1.565 5.728 -6.782 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -2.248 7.607 -8.117 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -3.595 6.647 -7.734 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -3.337 8.113 -6.917 1.00 1.40 H new HETATM 166 N MMO A 12 -5.958 4.222 -1.864 1.00 0.18 N HETATM 167 CA MMO A 12 -6.743 3.239 -1.087 1.00 0.17 C HETATM 168 C MMO A 12 -6.920 1.900 -1.810 1.00 0.14 C HETATM 169 O MMO A 12 -7.056 1.833 -3.035 1.00 0.25 O HETATM 170 CB MMO A 12 -8.102 3.902 -0.842 1.00 0.28 C HETATM 171 CG MMO A 12 -8.038 5.129 0.052 1.00 0.38 C HETATM 172 CD MMO A 12 -9.427 5.561 0.491 1.00 0.55 C HETATM 173 NE MMO A 12 -10.299 5.855 -0.645 1.00 1.09 N HETATM 174 CZ MMO A 12 -11.630 5.860 -0.581 1.00 1.58 C HETATM 175 NH2 MMO A 12 -12.247 5.601 0.566 1.00 1.59 N HETATM 176 NH1 MMO A 12 -12.343 6.129 -1.667 1.00 2.55 N HETATM 177 CN MMO A 12 -6.448 4.671 -3.188 1.00 0.27 C HETATM 0 HH22 MMO A 12 -13.266 5.606 0.609 1.00 1.59 H new HETATM 0 HH21 MMO A 12 -11.702 5.397 1.404 1.00 1.59 H new HETATM 0 HH11 MMO A 12 -13.337 6.090 -1.440 1.00 2.55 H new HETATM 0 HCG2 MMO A 12 -7.428 4.912 0.929 1.00 0.38 H new HETATM 0 HCG1 MMO A 12 -7.552 5.946 -0.481 1.00 0.38 H new HETATM 0 HCD2 MMO A 12 -9.876 4.774 1.097 1.00 0.55 H new HETATM 0 HCD1 MMO A 12 -9.348 6.445 1.124 1.00 0.55 H new HETATM 0 HCB2 MMO A 12 -8.535 4.186 -1.801 1.00 0.28 H new HETATM 0 HCB1 MMO A 12 -8.775 3.172 -0.392 1.00 0.28 H new HETATM 0 HE MMO A 12 -9.862 6.069 -1.541 1.00 1.09 H new HETATM 0 HC3 MMO A 12 -6.534 3.813 -3.854 1.00 0.27 H new HETATM 0 HC2 MMO A 12 -7.425 5.141 -3.074 1.00 0.27 H new HETATM 0 HC1 MMO A 12 -5.746 5.390 -3.611 1.00 0.27 H new HETATM 0 HA MMO A 12 -6.222 2.992 -0.162 1.00 0.17 H new ATOM 193 N PHE A 13 -6.922 0.832 -1.033 1.00 0.13 N ATOM 194 CA PHE A 13 -6.963 -0.522 -1.564 1.00 0.12 C ATOM 195 C PHE A 13 -7.998 -1.351 -0.822 1.00 0.16 C ATOM 196 O PHE A 13 -8.295 -1.085 0.341 1.00 0.32 O ATOM 197 CB PHE A 13 -5.580 -1.157 -1.429 1.00 0.18 C ATOM 198 CG PHE A 13 -4.515 -0.358 -2.111 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.273 -0.526 -3.460 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.776 0.579 -1.408 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.313 0.227 -4.101 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.811 1.332 -2.042 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.582 1.157 -3.392 1.00 0.36 C ATOM 0 H PHE A 13 -6.895 0.877 -0.014 1.00 0.13 H new ATOM 0 HA PHE A 13 -7.245 -0.488 -2.616 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.332 -1.260 -0.373 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.602 -2.162 -1.851 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -4.842 -1.255 -4.018 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.958 0.721 -0.353 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.133 0.089 -5.157 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.236 2.056 -1.484 1.00 0.35 H new ATOM 0 HZ PHE A 13 -1.830 1.749 -3.893 1.00 0.36 H new ATOM 213 N THR A 14 -8.553 -2.350 -1.490 1.00 0.20 N ATOM 214 CA THR A 14 -9.570 -3.191 -0.878 1.00 0.26 C ATOM 215 C THR A 14 -8.944 -4.442 -0.259 1.00 0.18 C ATOM 216 O THR A 14 -9.629 -5.258 0.360 1.00 0.32 O ATOM 217 CB THR A 14 -10.672 -3.580 -1.895 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.756 -4.243 -1.231 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.119 -4.482 -2.992 1.00 0.93 C ATOM 0 H THR A 14 -8.318 -2.598 -2.451 1.00 0.20 H new ATOM 0 HA THR A 14 -10.039 -2.611 -0.083 1.00 0.26 H new ATOM 0 HB THR A 14 -11.036 -2.660 -2.353 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.399 -4.886 -0.583 1.00 1.31 H new ATOM 0 HG21 THR A 14 -10.917 -4.737 -3.690 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.324 -3.961 -3.525 1.00 0.93 H new ATOM 0 HG23 THR A 14 -9.721 -5.394 -2.547 1.00 0.93 H new ATOM 227 N ARG A 15 -7.635 -4.578 -0.416 1.00 0.16 N ATOM 228 CA ARG A 15 -6.902 -5.695 0.160 1.00 0.16 C ATOM 229 C ARG A 15 -5.606 -5.206 0.783 1.00 0.14 C ATOM 230 O ARG A 15 -4.847 -4.461 0.160 1.00 0.14 O ATOM 231 CB ARG A 15 -6.593 -6.744 -0.908 1.00 0.29 C ATOM 232 CG ARG A 15 -7.820 -7.474 -1.423 1.00 0.31 C ATOM 233 CD ARG A 15 -7.500 -8.282 -2.668 1.00 0.92 C ATOM 234 NE ARG A 15 -8.674 -8.982 -3.184 1.00 1.27 N ATOM 235 CZ ARG A 15 -9.266 -8.698 -4.346 1.00 1.98 C ATOM 236 NH1 ARG A 15 -8.856 -7.668 -5.076 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -10.295 -9.427 -4.763 1.00 2.55 N ATOM 0 H ARG A 15 -7.056 -3.923 -0.942 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.524 -6.150 0.931 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.092 -6.259 -1.746 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.894 -7.473 -0.497 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.205 -8.135 -0.647 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.607 -6.754 -1.647 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -7.105 -7.620 -3.438 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -6.718 -9.006 -2.439 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.066 -9.736 -2.620 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -8.083 -7.087 -4.750 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -9.313 -7.457 -5.963 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.633 -10.204 -4.195 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -10.747 -9.210 -5.651 1.00 2.55 H new ATOM 251 N SER A 16 -5.361 -5.638 2.012 1.00 0.15 N ATOM 252 CA SER A 16 -4.178 -5.229 2.750 1.00 0.17 C ATOM 253 C SER A 16 -2.935 -5.859 2.138 1.00 0.15 C ATOM 254 O SER A 16 -1.859 -5.264 2.135 1.00 0.17 O ATOM 255 CB SER A 16 -4.308 -5.617 4.228 1.00 0.24 C ATOM 256 OG SER A 16 -3.258 -5.062 5.000 1.00 1.27 O ATOM 0 H SER A 16 -5.972 -6.277 2.521 1.00 0.15 H new ATOM 0 HA SER A 16 -4.084 -4.145 2.689 1.00 0.17 H new ATOM 0 HB2 SER A 16 -5.267 -5.272 4.614 1.00 0.24 H new ATOM 0 HB3 SER A 16 -4.298 -6.703 4.323 1.00 0.24 H new ATOM 0 HG SER A 16 -3.367 -5.325 5.938 1.00 1.27 H new HETATM 262 OE1 B3D A 17 -2.321 -9.030 3.946 1.00 2.20 O HETATM 263 CD B3D A 17 -1.407 -9.046 3.096 1.00 1.42 C HETATM 264 OE2 B3D A 17 -0.196 -9.004 3.407 1.00 2.21 O HETATM 265 CG B3D A 17 -1.784 -9.124 1.626 1.00 0.28 C HETATM 266 CB B3D A 17 -1.984 -7.737 0.982 1.00 0.19 C HETATM 267 N B3D A 17 -3.084 -7.066 1.608 1.00 0.15 N HETATM 268 CA B3D A 17 -2.266 -7.980 -0.502 1.00 0.16 C HETATM 269 C B3D A 17 -1.890 -6.822 -1.387 1.00 0.15 C HETATM 270 O B3D A 17 -0.711 -6.562 -1.628 1.00 0.20 O HETATM 0 HG3 B3D A 17 -2.702 -9.703 1.522 1.00 0.28 H new HETATM 0 HG2 B3D A 17 -1.005 -9.661 1.085 1.00 0.28 H new HETATM 0 HE1 B3D A 17 -3.189 -9.069 3.493 1.00 2.20 H new HETATM 0 HB B3D A 17 -1.104 -7.106 1.105 1.00 0.19 H new HETATM 0 HA2 B3D A 17 -1.720 -8.866 -0.826 1.00 0.16 H new HETATM 0 HA1 B3D A 17 -3.327 -8.195 -0.631 1.00 0.16 H new ATOM 277 N GLU A 18 -2.913 -6.110 -1.855 1.00 0.14 N ATOM 278 CA GLU A 18 -2.739 -4.963 -2.738 1.00 0.21 C ATOM 279 C GLU A 18 -1.955 -3.848 -2.062 1.00 0.15 C ATOM 280 O GLU A 18 -1.080 -3.245 -2.674 1.00 0.18 O ATOM 281 CB GLU A 18 -4.099 -4.420 -3.168 1.00 0.39 C ATOM 282 CG GLU A 18 -4.893 -5.363 -4.053 1.00 0.56 C ATOM 283 CD GLU A 18 -6.291 -4.848 -4.332 1.00 1.75 C ATOM 284 OE1 GLU A 18 -7.226 -5.671 -4.428 1.00 2.68 O ATOM 285 OE2 GLU A 18 -6.461 -3.618 -4.455 1.00 2.01 O1- ATOM 0 H GLU A 18 -3.887 -6.314 -1.631 1.00 0.14 H new ATOM 0 HA GLU A 18 -2.178 -5.305 -3.608 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.686 -4.195 -2.278 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.951 -3.480 -3.699 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.365 -5.504 -4.996 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -4.957 -6.340 -3.574 1.00 0.56 H new ATOM 292 N LEU A 19 -2.286 -3.566 -0.808 1.00 0.15 N ATOM 293 CA LEU A 19 -1.627 -2.501 -0.066 1.00 0.17 C ATOM 294 C LEU A 19 -0.142 -2.797 0.121 1.00 0.16 C ATOM 295 O LEU A 19 0.704 -1.963 -0.187 1.00 0.19 O ATOM 296 CB LEU A 19 -2.299 -2.305 1.294 1.00 0.22 C ATOM 297 CG LEU A 19 -1.618 -1.297 2.222 1.00 0.31 C ATOM 298 CD1 LEU A 19 -1.610 0.094 1.605 1.00 0.69 C ATOM 299 CD2 LEU A 19 -2.307 -1.273 3.576 1.00 0.86 C ATOM 0 H LEU A 19 -3.008 -4.061 -0.284 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.721 -1.582 -0.645 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.328 -1.985 1.129 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.343 -3.269 1.801 1.00 0.22 H new ATOM 0 HG LEU A 19 -0.584 -1.611 2.362 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -1.120 0.791 2.285 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.069 0.069 0.659 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -2.635 0.420 1.428 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.810 -0.551 4.224 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -3.351 -0.988 3.448 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.254 -2.263 4.029 1.00 0.86 H new ATOM 311 N GLN A 20 0.165 -3.986 0.620 1.00 0.16 N ATOM 312 CA GLN A 20 1.548 -4.385 0.855 1.00 0.21 C ATOM 313 C GLN A 20 2.313 -4.520 -0.461 1.00 0.16 C ATOM 314 O GLN A 20 3.293 -3.805 -0.701 1.00 0.16 O ATOM 315 CB GLN A 20 1.594 -5.702 1.633 1.00 0.30 C ATOM 316 CG GLN A 20 2.998 -6.135 2.023 1.00 0.37 C ATOM 317 CD GLN A 20 3.716 -5.136 2.914 1.00 1.09 C ATOM 318 OE1 GLN A 20 4.942 -5.032 2.870 1.00 1.82 O ATOM 319 NE2 GLN A 20 2.970 -4.406 3.730 1.00 1.83 N ATOM 0 H GLN A 20 -0.526 -4.693 0.871 1.00 0.16 H new ATOM 0 HA GLN A 20 2.029 -3.607 1.447 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.991 -5.601 2.535 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.136 -6.486 1.030 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.944 -7.095 2.537 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.586 -6.291 1.118 1.00 0.37 H new ATOM 0 HE21 GLN A 20 1.957 -4.523 3.736 1.00 1.83 H new ATOM 0 HE22 GLN A 20 3.409 -3.727 4.352 1.00 1.83 H new HETATM 328 N HMR A 21 1.866 -5.428 -1.318 1.00 0.18 N HETATM 329 CA HMR A 21 2.508 -5.625 -2.588 1.00 0.19 C HETATM 330 CB HMR A 21 2.605 -7.128 -2.892 1.00 0.29 C HETATM 331 CG HMR A 21 3.509 -7.898 -1.942 1.00 0.51 C HETATM 332 CD HMR A 21 3.605 -9.368 -2.334 1.00 0.94 C HETATM 333 NE HMR A 21 4.636 -10.073 -1.572 1.00 1.75 N HETATM 334 CZ HMR A 21 4.927 -11.365 -1.722 1.00 2.14 C HETATM 335 NH1 HMR A 21 4.264 -12.107 -2.600 1.00 1.94 N HETATM 336 NH2 HMR A 21 5.898 -11.911 -1.001 1.00 3.01 N HETATM 337 C HMR A 21 2.131 -3.610 -4.071 1.00 0.17 C HETATM 338 O HMR A 21 3.072 -3.404 -4.842 1.00 0.27 O HETATM 339 CH2 HMR A 21 1.692 -5.002 -3.718 1.00 0.16 C HETATM 0 HH22 HMR A 21 6.123 -12.900 -1.114 1.00 3.01 H new HETATM 0 HH21 HMR A 21 6.420 -11.342 -0.334 1.00 3.01 H new HETATM 0 HH1 HMR A 21 4.620 -13.062 -2.576 1.00 1.94 H new HETATM 0 HG3 HMR A 21 4.504 -7.454 -1.944 1.00 0.51 H new HETATM 0 HG2 HMR A 21 3.125 -7.815 -0.925 1.00 0.51 H new HETATM 0 HE HMR A 21 5.166 -9.542 -0.882 1.00 1.75 H new HETATM 0 HD3 HMR A 21 2.641 -9.850 -2.171 1.00 0.94 H new HETATM 0 HD2 HMR A 21 3.825 -9.446 -3.399 1.00 0.94 H new HETATM 0 HC2 HMR A 21 1.767 -5.634 -4.603 1.00 0.16 H new HETATM 0 HC1 HMR A 21 0.641 -4.982 -3.429 1.00 0.16 H new HETATM 0 HB3 HMR A 21 1.605 -7.560 -2.855 1.00 0.29 H new HETATM 0 HB2 HMR A 21 2.971 -7.259 -3.910 1.00 0.29 H new HETATM 0 HA HMR A 21 3.492 -5.161 -2.530 1.00 0.19 H new HETATM 0 H HMR A 21 1.556 -6.233 -0.773 1.00 0.18 H new ATOM 355 N HIS A 22 1.449 -2.645 -3.472 1.00 0.15 N ATOM 356 CA HIS A 22 1.680 -1.238 -3.735 1.00 0.15 C ATOM 357 C HIS A 22 2.861 -0.697 -2.937 1.00 0.13 C ATOM 358 O HIS A 22 3.758 -0.086 -3.512 1.00 0.12 O ATOM 359 CB HIS A 22 0.421 -0.436 -3.406 1.00 0.20 C ATOM 360 CG HIS A 22 0.657 1.039 -3.359 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.600 1.878 -4.465 1.00 0.20 N ATOM 362 CD2 HIS A 22 1.004 1.821 -2.307 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.921 3.116 -4.054 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.167 3.102 -2.767 1.00 0.18 N ATOM 0 H HIS A 22 0.715 -2.821 -2.786 1.00 0.15 H new ATOM 0 HA HIS A 22 1.920 -1.133 -4.793 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.344 -0.651 -4.152 1.00 0.20 H new ATOM 0 HB3 HIS A 22 0.030 -0.765 -2.444 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.358 1.603 -5.417 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.130 1.492 -1.286 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.969 3.989 -4.687 1.00 0.21 H new ATOM 372 N LYS A 23 2.840 -0.898 -1.617 1.00 0.18 N ATOM 373 CA LYS A 23 3.865 -0.344 -0.732 1.00 0.19 C ATOM 374 C LYS A 23 5.247 -0.676 -1.268 1.00 0.17 C ATOM 375 O LYS A 23 6.134 0.186 -1.334 1.00 0.18 O ATOM 376 CB LYS A 23 3.702 -0.880 0.696 1.00 0.27 C ATOM 377 CG LYS A 23 4.652 -0.246 1.707 1.00 0.73 C ATOM 378 CD LYS A 23 4.281 1.199 2.023 1.00 0.61 C ATOM 379 CE LYS A 23 2.947 1.294 2.756 1.00 0.85 C ATOM 380 NZ LYS A 23 2.655 2.682 3.210 1.00 1.01 N1+ ATOM 0 H LYS A 23 2.122 -1.442 -1.138 1.00 0.18 H new ATOM 0 HA LYS A 23 3.747 0.739 -0.701 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.676 -0.712 1.022 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.861 -1.958 0.689 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.643 -0.831 2.627 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.669 -0.281 1.317 1.00 0.73 H new ATOM 0 HD2 LYS A 23 5.064 1.650 2.633 1.00 0.61 H new ATOM 0 HD3 LYS A 23 4.229 1.772 1.097 1.00 0.61 H new ATOM 0 HE2 LYS A 23 2.147 0.952 2.099 1.00 0.85 H new ATOM 0 HE3 LYS A 23 2.959 0.626 3.617 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.626 2.822 3.259 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 3.070 2.834 4.151 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 3.065 3.361 2.537 1.00 1.01 H new HETATM 394 N HMR A 24 5.420 -1.921 -1.677 1.00 0.18 N HETATM 395 CA HMR A 24 6.662 -2.350 -2.248 1.00 0.20 C HETATM 396 CB HMR A 24 6.970 -3.767 -1.742 1.00 0.30 C HETATM 397 CG HMR A 24 8.257 -4.361 -2.283 1.00 0.34 C HETATM 398 CD HMR A 24 8.627 -5.638 -1.546 1.00 0.50 C HETATM 399 NE HMR A 24 9.837 -6.250 -2.089 1.00 0.95 N HETATM 400 CZ HMR A 24 10.750 -6.880 -1.351 1.00 1.35 C HETATM 401 NH1 HMR A 24 11.824 -7.394 -1.933 1.00 1.85 N HETATM 402 NH2 HMR A 24 10.594 -6.991 -0.036 1.00 1.46 N HETATM 403 C HMR A 24 7.142 -1.189 -4.466 1.00 0.18 C HETATM 404 O HMR A 24 8.269 -1.215 -4.963 1.00 0.27 O HETATM 405 CH2 HMR A 24 6.557 -2.400 -3.776 1.00 0.21 C HETATM 0 HH22 HMR A 24 11.298 -7.475 0.522 1.00 1.46 H new HETATM 0 HH21 HMR A 24 9.771 -6.592 0.415 1.00 1.46 H new HETATM 0 HH1 HMR A 24 12.414 -7.837 -1.229 1.00 1.85 H new HETATM 0 HG3 HMR A 24 8.144 -4.572 -3.346 1.00 0.34 H new HETATM 0 HG2 HMR A 24 9.064 -3.635 -2.186 1.00 0.34 H new HETATM 0 HE HMR A 24 9.993 -6.191 -3.095 1.00 0.95 H new HETATM 0 HD3 HMR A 24 8.775 -5.417 -0.489 1.00 0.50 H new HETATM 0 HD2 HMR A 24 7.801 -6.347 -1.611 1.00 0.50 H new HETATM 0 HC2 HMR A 24 7.066 -3.294 -4.137 1.00 0.21 H new HETATM 0 HC1 HMR A 24 5.508 -2.495 -4.056 1.00 0.21 H new HETATM 0 HB3 HMR A 24 7.023 -3.747 -0.653 1.00 0.30 H new HETATM 0 HB2 HMR A 24 6.141 -4.423 -2.009 1.00 0.30 H new HETATM 0 HA HMR A 24 7.446 -1.650 -1.961 1.00 0.20 H new HETATM 0 H HMR A 24 4.907 -2.539 -1.048 1.00 0.18 H new ATOM 421 N THR A 25 6.359 -0.114 -4.491 1.00 0.16 N ATOM 422 CA THR A 25 6.742 1.111 -5.172 1.00 0.23 C ATOM 423 C THR A 25 7.633 1.981 -4.292 1.00 0.22 C ATOM 424 O THR A 25 8.693 2.437 -4.726 1.00 0.34 O ATOM 425 CB THR A 25 5.503 1.925 -5.599 1.00 0.34 C ATOM 426 OG1 THR A 25 4.682 2.216 -4.457 1.00 1.33 O ATOM 427 CG2 THR A 25 4.681 1.175 -6.635 1.00 1.09 C ATOM 0 H THR A 25 5.445 -0.071 -4.040 1.00 0.16 H new ATOM 0 HA THR A 25 7.300 0.816 -6.061 1.00 0.23 H new ATOM 0 HB THR A 25 5.855 2.856 -6.043 1.00 0.34 H new ATOM 0 HG1 THR A 25 4.106 1.447 -4.264 1.00 1.33 H new ATOM 0 HG21 THR A 25 3.815 1.774 -6.916 1.00 1.09 H new ATOM 0 HG22 THR A 25 5.293 0.986 -7.517 1.00 1.09 H new ATOM 0 HG23 THR A 25 4.345 0.226 -6.216 1.00 1.09 H new ATOM 435 N HIS A 26 7.212 2.198 -3.051 1.00 0.20 N ATOM 436 CA HIS A 26 7.969 3.038 -2.136 1.00 0.25 C ATOM 437 C HIS A 26 9.144 2.248 -1.583 1.00 0.30 C ATOM 438 O HIS A 26 10.241 2.775 -1.392 1.00 0.38 O ATOM 439 CB HIS A 26 7.102 3.525 -0.966 1.00 0.25 C ATOM 440 CG HIS A 26 5.822 4.212 -1.348 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.732 5.523 -1.812 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.546 3.762 -1.254 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.424 5.818 -1.966 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.698 4.780 -1.637 1.00 0.25 N ATOM 0 H HIS A 26 6.356 1.806 -2.659 1.00 0.20 H new ATOM 0 HA HIS A 26 8.317 3.909 -2.691 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.860 2.669 -0.336 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.694 4.210 -0.359 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.515 6.148 -2.002 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.245 2.775 -0.934 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.036 6.766 -2.308 1.00 0.30 H new HETATM 452 CG B3T A 27 9.486 -0.439 0.580 1.00 0.60 C HETATM 453 OD1 B3T A 27 8.184 -1.027 0.485 1.00 0.76 O HETATM 454 CD2 B3T A 27 9.459 0.688 1.596 1.00 0.76 C HETATM 455 CB B3T A 27 9.917 0.077 -0.800 1.00 0.46 C HETATM 456 N B3T A 27 8.901 0.967 -1.343 1.00 0.36 N HETATM 457 CA B3T A 27 10.172 -1.097 -1.749 1.00 0.62 C HETATM 458 C B3T A 27 11.647 -1.437 -1.878 1.00 0.82 C HETATM 459 O B3T A 27 12.497 -0.781 -1.279 1.00 1.03 O HETATM 0 HOD1 B3T A 27 7.595 -0.437 -0.030 1.00 0.76 H new HETATM 0 H3D2 B3T A 27 8.741 1.445 1.281 1.00 0.76 H new HETATM 0 H2D2 B3T A 27 9.167 0.294 2.569 1.00 0.76 H new HETATM 0 H1D2 B3T A 27 10.450 1.136 1.669 1.00 0.76 H new HETATM 0 HG B3T A 27 10.208 -1.185 0.911 1.00 0.60 H new HETATM 0 HB B3T A 27 10.845 0.639 -0.693 1.00 0.46 H new HETATM 0 HAA B3T A 27 9.632 -1.973 -1.390 1.00 0.62 H new HETATM 0 HA B3T A 27 9.771 -0.856 -2.734 1.00 0.62 H new ATOM 469 N GLY A 28 11.950 -2.468 -2.663 1.00 1.30 N ATOM 470 CA GLY A 28 13.332 -2.846 -2.899 1.00 1.53 C ATOM 471 C GLY A 28 14.031 -3.349 -1.651 1.00 1.68 C ATOM 472 O GLY A 28 15.164 -2.956 -1.370 1.00 2.18 O ATOM 0 H GLY A 28 11.261 -3.049 -3.140 1.00 1.30 H new ATOM 0 HA2 GLY A 28 13.365 -3.621 -3.664 1.00 1.53 H new ATOM 0 HA3 GLY A 28 13.876 -1.987 -3.292 1.00 1.53 H new ATOM 476 N GLU A 29 13.344 -4.209 -0.899 1.00 1.96 N ATOM 477 CA GLU A 29 13.889 -4.791 0.329 1.00 2.41 C ATOM 478 C GLU A 29 14.281 -3.687 1.311 1.00 2.39 C ATOM 479 O GLU A 29 15.416 -3.624 1.789 1.00 3.19 O ATOM 480 CB GLU A 29 15.093 -5.692 0.016 1.00 3.15 C ATOM 481 CG GLU A 29 15.502 -6.591 1.171 1.00 3.91 C ATOM 482 CD GLU A 29 16.771 -7.367 0.892 1.00 4.36 C ATOM 483 OE1 GLU A 29 17.863 -6.874 1.252 1.00 4.89 O ATOM 484 OE2 GLU A 29 16.688 -8.476 0.323 1.00 4.51 O1- ATOM 0 H GLU A 29 12.399 -4.521 -1.122 1.00 1.96 H new ATOM 0 HA GLU A 29 13.117 -5.407 0.791 1.00 2.41 H new ATOM 0 HB2 GLU A 29 14.856 -6.312 -0.849 1.00 3.15 H new ATOM 0 HB3 GLU A 29 15.941 -5.066 -0.263 1.00 3.15 H new ATOM 0 HG2 GLU A 29 15.642 -5.984 2.065 1.00 3.91 H new ATOM 0 HG3 GLU A 29 14.694 -7.291 1.384 1.00 3.91 H new ATOM 491 N LYS A 30 13.335 -2.807 1.594 1.00 1.95 N ATOM 492 CA LYS A 30 13.566 -1.705 2.510 1.00 2.32 C ATOM 493 C LYS A 30 12.591 -1.789 3.676 1.00 2.89 C ATOM 494 O LYS A 30 11.482 -1.254 3.623 1.00 3.15 O ATOM 495 CB LYS A 30 13.419 -0.364 1.784 1.00 2.23 C ATOM 496 CG LYS A 30 13.802 0.837 2.630 1.00 2.98 C ATOM 497 CD LYS A 30 13.617 2.134 1.864 1.00 3.35 C ATOM 498 CE LYS A 30 14.019 3.336 2.702 1.00 3.96 C ATOM 499 NZ LYS A 30 13.774 4.613 1.988 1.00 4.54 N1+ ATOM 0 H LYS A 30 12.395 -2.836 1.199 1.00 1.95 H new ATOM 0 HA LYS A 30 14.583 -1.774 2.895 1.00 2.32 H new ATOM 0 HB2 LYS A 30 14.039 -0.377 0.887 1.00 2.23 H new ATOM 0 HB3 LYS A 30 12.386 -0.251 1.456 1.00 2.23 H new ATOM 0 HG2 LYS A 30 13.193 0.856 3.534 1.00 2.98 H new ATOM 0 HG3 LYS A 30 14.841 0.745 2.947 1.00 2.98 H new ATOM 0 HD2 LYS A 30 14.214 2.108 0.953 1.00 3.35 H new ATOM 0 HD3 LYS A 30 12.575 2.233 1.560 1.00 3.35 H new ATOM 0 HE2 LYS A 30 13.460 3.330 3.638 1.00 3.96 H new ATOM 0 HE3 LYS A 30 15.075 3.261 2.961 1.00 3.96 H new ATOM 0 HZ1 LYS A 30 14.061 5.409 2.592 1.00 4.54 H new ATOM 0 HZ2 LYS A 30 14.327 4.630 1.107 1.00 4.54 H new ATOM 0 HZ3 LYS A 30 12.762 4.696 1.763 1.00 4.54 H new HETATM 513 N NH2 A 31 12.999 -2.482 4.721 1.00 3.54 N TER 516 NH2 A 31 HETATM 517 ZN ZN A 101 1.702 4.656 -1.650 1.00 0.26 ZN