USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 143 hydrogens (0 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 11 HIS HE2 : A 11 HIS NE2 : A 20 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -178:sc= -1.07 (180deg=-1.07) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -117:sc= 0.0539 (180deg=-1.64) USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= -1.1 (180deg=-1.89!) USER MOD Single : A 12 GLN : amide:sc= -0.824 K(o=-0.82,f=-2.6!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -62:sc= 0.945 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.798 -1.557 -1.657 1.00 42.14 N1+ ATOM 2 CA LYS A 1 4.379 -1.607 -1.326 1.00 61.34 C ATOM 3 C LYS A 1 3.596 -2.353 -2.402 1.00 53.20 C ATOM 4 O LYS A 1 3.944 -2.308 -3.581 1.00 24.00 O ATOM 5 CB LYS A 1 3.822 -0.191 -1.164 1.00 33.44 C ATOM 6 CG LYS A 1 4.257 0.764 -2.261 1.00 61.35 C ATOM 7 CD LYS A 1 5.537 1.494 -1.890 1.00 62.54 C ATOM 8 CE LYS A 1 5.245 2.792 -1.154 1.00 20.10 C ATOM 9 NZ LYS A 1 6.453 3.656 -1.053 1.00 43.43 N1+ ATOM 0 H1 LYS A 1 6.316 -1.075 -0.895 1.00 42.14 H new ATOM 0 H2 LYS A 1 6.164 -2.525 -1.765 1.00 42.14 H new ATOM 0 H3 LYS A 1 5.929 -1.036 -2.548 1.00 42.14 H new ATOM 0 HA LYS A 1 4.269 -2.144 -0.384 1.00 61.34 H new ATOM 0 HB2 LYS A 1 2.733 -0.238 -1.146 1.00 33.44 H new ATOM 0 HB3 LYS A 1 4.140 0.207 -0.200 1.00 33.44 H new ATOM 0 HG2 LYS A 1 4.408 0.210 -3.188 1.00 61.35 H new ATOM 0 HG3 LYS A 1 3.465 1.489 -2.449 1.00 61.35 H new ATOM 0 HD2 LYS A 1 6.156 0.851 -1.264 1.00 62.54 H new ATOM 0 HD3 LYS A 1 6.110 1.707 -2.792 1.00 62.54 H new ATOM 0 HE2 LYS A 1 4.454 3.333 -1.672 1.00 20.10 H new ATOM 0 HE3 LYS A 1 4.875 2.567 -0.154 1.00 20.10 H new ATOM 0 HZ1 LYS A 1 6.213 4.531 -0.545 1.00 43.43 H new ATOM 0 HZ2 LYS A 1 7.200 3.149 -0.536 1.00 43.43 H new ATOM 0 HZ3 LYS A 1 6.792 3.892 -2.008 1.00 43.43 H new ATOM 23 N GLY A 2 2.534 -3.037 -1.987 1.00 72.43 N ATOM 24 CA GLY A 2 1.717 -3.781 -2.928 1.00 61.52 C ATOM 25 C GLY A 2 0.382 -4.191 -2.340 1.00 14.34 C ATOM 26 O GLY A 2 -0.339 -3.331 -1.835 1.00 52.01 O ATOM 0 H GLY A 2 2.225 -3.089 -1.016 1.00 72.43 H new ATOM 0 HA2 GLY A 2 1.548 -3.173 -3.817 1.00 61.52 H new ATOM 0 HA3 GLY A 2 2.258 -4.671 -3.249 1.00 61.52 H new ATOM 30 N CYS A 3 0.076 -5.478 -2.413 1.00 12.20 N ATOM 31 CA CYS A 3 -1.180 -5.980 -1.882 1.00 70.00 C ATOM 32 C CYS A 3 -1.087 -5.988 -0.355 1.00 11.21 C ATOM 33 O CYS A 3 -0.154 -5.454 0.244 1.00 0.54 O ATOM 34 CB CYS A 3 -1.517 -7.364 -2.440 1.00 60.13 C ATOM 35 SG CYS A 3 -3.276 -7.602 -2.893 1.00 30.21 S ATOM 0 H CYS A 3 0.676 -6.188 -2.832 1.00 12.20 H new ATOM 0 HA CYS A 3 -1.996 -5.327 -2.192 1.00 70.00 H new ATOM 0 HB2 CYS A 3 -0.902 -7.545 -3.321 1.00 60.13 H new ATOM 0 HB3 CYS A 3 -1.242 -8.116 -1.700 1.00 60.13 H new ATOM 40 N TRP A 4 -2.083 -6.610 0.265 1.00 70.42 N ATOM 41 CA TRP A 4 -2.138 -6.704 1.719 1.00 13.13 C ATOM 42 C TRP A 4 -2.011 -8.153 2.177 1.00 42.31 C ATOM 43 O TRP A 4 -1.619 -8.424 3.312 1.00 13.23 O ATOM 44 CB TRP A 4 -3.446 -6.105 2.240 1.00 2.11 C ATOM 45 CG TRP A 4 -4.668 -6.749 1.658 1.00 44.43 C ATOM 46 CD1 TRP A 4 -5.194 -6.535 0.416 1.00 43.42 C ATOM 47 CD2 TRP A 4 -5.516 -7.710 2.295 1.00 13.51 C ATOM 48 NE1 TRP A 4 -6.319 -7.305 0.243 1.00 44.43 N ATOM 49 CE2 TRP A 4 -6.537 -8.035 1.381 1.00 72.03 C ATOM 50 CE3 TRP A 4 -5.512 -8.328 3.548 1.00 32.21 C ATOM 51 CZ2 TRP A 4 -7.542 -8.950 1.682 1.00 33.13 C ATOM 52 CZ3 TRP A 4 -6.511 -9.236 3.846 1.00 4.10 C ATOM 53 CH2 TRP A 4 -7.514 -9.541 2.916 1.00 1.44 C ATOM 0 H TRP A 4 -2.863 -7.057 -0.216 1.00 70.42 H new ATOM 0 HA TRP A 4 -1.299 -6.139 2.126 1.00 13.13 H new ATOM 0 HB2 TRP A 4 -3.475 -6.202 3.325 1.00 2.11 H new ATOM 0 HB3 TRP A 4 -3.464 -5.039 2.015 1.00 2.11 H new ATOM 0 HD1 TRP A 4 -4.786 -5.860 -0.322 1.00 43.42 H new ATOM 0 HE1 TRP A 4 -6.898 -7.329 -0.597 1.00 44.43 H new ATOM 0 HE3 TRP A 4 -4.742 -8.101 4.271 1.00 32.21 H new ATOM 0 HZ2 TRP A 4 -8.316 -9.185 0.967 1.00 33.13 H new ATOM 0 HZ3 TRP A 4 -6.519 -9.719 4.812 1.00 4.10 H new ATOM 0 HH2 TRP A 4 -8.280 -10.256 3.178 1.00 1.44 H new ATOM 64 N LYS A 5 -2.343 -9.081 1.287 1.00 73.35 N ATOM 65 CA LYS A 5 -2.265 -10.504 1.598 1.00 44.41 C ATOM 66 C LYS A 5 -1.329 -11.221 0.630 1.00 32.53 C ATOM 67 O LYS A 5 -0.712 -12.228 0.979 1.00 23.04 O ATOM 68 CB LYS A 5 -3.657 -11.137 1.542 1.00 2.44 C ATOM 69 CG LYS A 5 -4.158 -11.380 0.129 1.00 33.05 C ATOM 70 CD LYS A 5 -4.579 -10.084 -0.544 1.00 31.51 C ATOM 71 CE LYS A 5 -5.954 -10.209 -1.183 1.00 23.41 C ATOM 72 NZ LYS A 5 -6.071 -11.443 -2.009 1.00 35.14 N1+ ATOM 0 H LYS A 5 -2.669 -8.874 0.343 1.00 73.35 H new ATOM 0 HA LYS A 5 -1.866 -10.609 2.607 1.00 44.41 H new ATOM 0 HB2 LYS A 5 -3.638 -12.085 2.080 1.00 2.44 H new ATOM 0 HB3 LYS A 5 -4.363 -10.489 2.062 1.00 2.44 H new ATOM 0 HG2 LYS A 5 -3.374 -11.858 -0.459 1.00 33.05 H new ATOM 0 HG3 LYS A 5 -5.002 -12.069 0.155 1.00 33.05 H new ATOM 0 HD2 LYS A 5 -4.590 -9.278 0.190 1.00 31.51 H new ATOM 0 HD3 LYS A 5 -3.847 -9.813 -1.304 1.00 31.51 H new ATOM 0 HE2 LYS A 5 -6.717 -10.219 -0.404 1.00 23.41 H new ATOM 0 HE3 LYS A 5 -6.146 -9.335 -1.806 1.00 23.41 H new ATOM 0 HZ1 LYS A 5 -6.233 -11.182 -3.003 1.00 35.14 H new ATOM 0 HZ2 LYS A 5 -5.193 -11.995 -1.935 1.00 35.14 H new ATOM 0 HZ3 LYS A 5 -6.869 -12.015 -1.667 1.00 35.14 H new ATOM 86 N CYS A 6 -1.228 -10.697 -0.586 1.00 70.14 N ATOM 87 CA CYS A 6 -0.367 -11.287 -1.605 1.00 12.34 C ATOM 88 C CYS A 6 1.101 -10.990 -1.314 1.00 42.30 C ATOM 89 O CYS A 6 1.585 -9.888 -1.569 1.00 13.53 O ATOM 90 CB CYS A 6 -0.742 -10.755 -2.989 1.00 70.24 C ATOM 91 SG CYS A 6 -2.489 -11.013 -3.437 1.00 20.10 S ATOM 0 H CYS A 6 -1.732 -9.864 -0.891 1.00 70.14 H new ATOM 0 HA CYS A 6 -0.512 -12.367 -1.587 1.00 12.34 H new ATOM 0 HB2 CYS A 6 -0.522 -9.688 -3.028 1.00 70.24 H new ATOM 0 HB3 CYS A 6 -0.111 -11.238 -3.735 1.00 70.24 H new ATOM 96 N GLY A 7 1.806 -11.982 -0.779 1.00 34.51 N ATOM 97 CA GLY A 7 3.211 -11.808 -0.463 1.00 21.24 C ATOM 98 C GLY A 7 4.007 -11.272 -1.636 1.00 3.03 C ATOM 99 O GLY A 7 4.961 -10.515 -1.455 1.00 24.14 O ATOM 0 H GLY A 7 1.429 -12.904 -0.559 1.00 34.51 H new ATOM 0 HA2 GLY A 7 3.309 -11.125 0.381 1.00 21.24 H new ATOM 0 HA3 GLY A 7 3.631 -12.764 -0.149 1.00 21.24 H new ATOM 103 N LYS A 8 3.617 -11.666 -2.843 1.00 54.42 N ATOM 104 CA LYS A 8 4.300 -11.221 -4.052 1.00 1.42 C ATOM 105 C LYS A 8 4.431 -9.701 -4.075 1.00 31.03 C ATOM 106 O LYS A 8 5.470 -9.165 -4.459 1.00 14.20 O ATOM 107 CB LYS A 8 3.544 -11.697 -5.294 1.00 43.24 C ATOM 108 CG LYS A 8 2.040 -11.512 -5.199 1.00 52.14 C ATOM 109 CD LYS A 8 1.368 -11.706 -6.548 1.00 53.33 C ATOM 110 CE LYS A 8 1.745 -10.601 -7.523 1.00 44.10 C ATOM 111 NZ LYS A 8 1.479 -9.249 -6.959 1.00 53.41 N1+ ATOM 0 H LYS A 8 2.830 -12.293 -3.010 1.00 54.42 H new ATOM 0 HA LYS A 8 5.300 -11.654 -4.055 1.00 1.42 H new ATOM 0 HB2 LYS A 8 3.914 -11.155 -6.164 1.00 43.24 H new ATOM 0 HB3 LYS A 8 3.762 -12.752 -5.460 1.00 43.24 H new ATOM 0 HG2 LYS A 8 1.630 -12.223 -4.482 1.00 52.14 H new ATOM 0 HG3 LYS A 8 1.818 -10.514 -4.821 1.00 52.14 H new ATOM 0 HD2 LYS A 8 1.655 -12.672 -6.963 1.00 53.33 H new ATOM 0 HD3 LYS A 8 0.286 -11.724 -6.417 1.00 53.33 H new ATOM 0 HE2 LYS A 8 2.801 -10.687 -7.778 1.00 44.10 H new ATOM 0 HE3 LYS A 8 1.182 -10.726 -8.448 1.00 44.10 H new ATOM 0 HZ1 LYS A 8 0.996 -8.665 -7.671 1.00 53.41 H new ATOM 0 HZ2 LYS A 8 0.876 -9.337 -6.116 1.00 53.41 H new ATOM 0 HZ3 LYS A 8 2.379 -8.800 -6.695 1.00 53.41 H new ATOM 125 N GLU A 9 3.371 -9.014 -3.660 1.00 3.14 N ATOM 126 CA GLU A 9 3.370 -7.556 -3.633 1.00 12.04 C ATOM 127 C GLU A 9 3.802 -6.986 -4.981 1.00 31.43 C ATOM 128 O GLU A 9 4.983 -6.730 -5.209 1.00 24.23 O ATOM 129 CB GLU A 9 4.297 -7.043 -2.529 1.00 24.30 C ATOM 130 CG GLU A 9 3.670 -7.070 -1.145 1.00 40.24 C ATOM 131 CD GLU A 9 4.203 -5.975 -0.242 1.00 2.20 C ATOM 132 OE1 GLU A 9 5.223 -6.212 0.438 1.00 24.23 O ATOM 133 OE2 GLU A 9 3.601 -4.881 -0.215 1.00 31.42 O ATOM 0 H GLU A 9 2.503 -9.443 -3.338 1.00 3.14 H new ATOM 0 HA GLU A 9 2.353 -7.223 -3.427 1.00 12.04 H new ATOM 0 HB2 GLU A 9 5.205 -7.646 -2.519 1.00 24.30 H new ATOM 0 HB3 GLU A 9 4.596 -6.021 -2.763 1.00 24.30 H new ATOM 0 HG2 GLU A 9 2.589 -6.965 -1.238 1.00 40.24 H new ATOM 0 HG3 GLU A 9 3.858 -8.040 -0.684 1.00 40.24 H new ATOM 140 N GLY A 10 2.834 -6.791 -5.872 1.00 24.22 N ATOM 141 CA GLY A 10 3.134 -6.254 -7.186 1.00 71.33 C ATOM 142 C GLY A 10 1.999 -5.418 -7.743 1.00 42.32 C ATOM 143 O GLY A 10 2.218 -4.310 -8.234 1.00 11.41 O ATOM 0 H GLY A 10 1.848 -6.995 -5.707 1.00 24.22 H new ATOM 0 HA2 GLY A 10 4.036 -5.645 -7.129 1.00 71.33 H new ATOM 0 HA3 GLY A 10 3.347 -7.075 -7.871 1.00 71.33 H new ATOM 147 N HIS A 11 0.783 -5.949 -7.669 1.00 52.32 N ATOM 148 CA HIS A 11 -0.391 -5.243 -8.171 1.00 71.42 C ATOM 149 C HIS A 11 -1.091 -4.484 -7.048 1.00 23.54 C ATOM 150 O HIS A 11 -0.602 -4.440 -5.919 1.00 41.31 O ATOM 151 CB HIS A 11 -1.364 -6.227 -8.821 1.00 33.52 C ATOM 152 CG HIS A 11 -1.747 -7.369 -7.929 1.00 45.43 C ATOM 153 ND1 HIS A 11 -1.234 -8.641 -8.073 1.00 43.51 N ATOM 154 CD2 HIS A 11 -2.596 -7.424 -6.877 1.00 2.33 C ATOM 155 CE1 HIS A 11 -1.752 -9.429 -7.149 1.00 33.03 C ATOM 156 NE2 HIS A 11 -2.582 -8.715 -6.409 1.00 43.13 N ATOM 0 H HIS A 11 0.585 -6.865 -7.267 1.00 52.32 H new ATOM 0 HA HIS A 11 -0.059 -4.523 -8.919 1.00 71.42 H new ATOM 0 HB2 HIS A 11 -2.265 -5.691 -9.118 1.00 33.52 H new ATOM 0 HB3 HIS A 11 -0.914 -6.623 -9.731 1.00 33.52 H new ATOM 0 HD1 HIS A 11 -0.560 -8.928 -8.782 1.00 43.51 H new ATOM 0 HD2 HIS A 11 -3.177 -6.605 -6.479 1.00 2.33 H new ATOM 0 HE1 HIS A 11 -1.534 -10.479 -7.020 1.00 33.03 H new ATOM 164 N GLN A 12 -2.236 -3.890 -7.365 1.00 41.45 N ATOM 165 CA GLN A 12 -3.001 -3.132 -6.382 1.00 40.45 C ATOM 166 C GLN A 12 -4.062 -4.008 -5.725 1.00 54.25 C ATOM 167 O GLN A 12 -4.664 -4.862 -6.375 1.00 33.41 O ATOM 168 CB GLN A 12 -3.660 -1.919 -7.043 1.00 34.53 C ATOM 169 CG GLN A 12 -4.700 -1.240 -6.166 1.00 74.24 C ATOM 170 CD GLN A 12 -4.790 0.252 -6.417 1.00 52.13 C ATOM 171 OE1 GLN A 12 -3.993 0.816 -7.168 1.00 13.23 O ATOM 172 NE2 GLN A 12 -5.764 0.901 -5.789 1.00 61.23 N ATOM 0 H GLN A 12 -2.655 -3.919 -8.295 1.00 41.45 H new ATOM 0 HA GLN A 12 -2.313 -2.787 -5.610 1.00 40.45 H new ATOM 0 HB2 GLN A 12 -2.889 -1.195 -7.305 1.00 34.53 H new ATOM 0 HB3 GLN A 12 -4.131 -2.234 -7.974 1.00 34.53 H new ATOM 0 HG2 GLN A 12 -5.674 -1.694 -6.346 1.00 74.24 H new ATOM 0 HG3 GLN A 12 -4.456 -1.414 -5.118 1.00 74.24 H new ATOM 0 HE21 GLN A 12 -6.402 0.394 -5.176 1.00 61.23 H new ATOM 0 HE22 GLN A 12 -5.874 1.907 -5.920 1.00 61.23 H new ATOM 181 N MET A 13 -4.286 -3.789 -4.434 1.00 32.52 N ATOM 182 CA MET A 13 -5.276 -4.559 -3.689 1.00 70.33 C ATOM 183 C MET A 13 -6.671 -4.360 -4.273 1.00 71.13 C ATOM 184 O MET A 13 -7.460 -5.302 -4.359 1.00 44.35 O ATOM 185 CB MET A 13 -5.265 -4.153 -2.214 1.00 72.33 C ATOM 186 CG MET A 13 -5.479 -2.665 -1.992 1.00 43.21 C ATOM 187 SD MET A 13 -4.374 -1.984 -0.740 1.00 51.12 S ATOM 188 CE MET A 13 -4.915 -0.277 -0.704 1.00 11.23 C ATOM 0 H MET A 13 -3.796 -3.085 -3.882 1.00 32.52 H new ATOM 0 HA MET A 13 -5.015 -5.614 -3.770 1.00 70.33 H new ATOM 0 HB2 MET A 13 -6.043 -4.706 -1.688 1.00 72.33 H new ATOM 0 HB3 MET A 13 -4.312 -4.445 -1.772 1.00 72.33 H new ATOM 0 HG2 MET A 13 -5.326 -2.136 -2.932 1.00 43.21 H new ATOM 0 HG3 MET A 13 -6.512 -2.491 -1.692 1.00 43.21 H new ATOM 0 HE1 MET A 13 -4.324 0.277 0.026 1.00 11.23 H new ATOM 0 HE2 MET A 13 -4.783 0.167 -1.690 1.00 11.23 H new ATOM 0 HE3 MET A 13 -5.968 -0.235 -0.425 1.00 11.23 H new ATOM 198 N LYS A 14 -6.970 -3.129 -4.673 1.00 40.30 N ATOM 199 CA LYS A 14 -8.269 -2.805 -5.250 1.00 34.31 C ATOM 200 C LYS A 14 -8.518 -3.615 -6.519 1.00 12.05 C ATOM 201 O LYS A 14 -9.650 -4.008 -6.803 1.00 65.23 O ATOM 202 CB LYS A 14 -8.354 -1.310 -5.562 1.00 42.51 C ATOM 203 CG LYS A 14 -9.777 -0.797 -5.704 1.00 64.23 C ATOM 204 CD LYS A 14 -10.277 -0.932 -7.133 1.00 15.44 C ATOM 205 CE LYS A 14 -10.062 0.351 -7.922 1.00 35.14 C ATOM 206 NZ LYS A 14 -10.441 0.192 -9.353 1.00 34.31 N1+ ATOM 0 H LYS A 14 -6.329 -2.338 -4.608 1.00 40.30 H new ATOM 0 HA LYS A 14 -9.036 -3.061 -4.520 1.00 34.31 H new ATOM 0 HB2 LYS A 14 -7.854 -0.753 -4.770 1.00 42.51 H new ATOM 0 HB3 LYS A 14 -7.811 -1.109 -6.485 1.00 42.51 H new ATOM 0 HG2 LYS A 14 -10.434 -1.352 -5.034 1.00 64.23 H new ATOM 0 HG3 LYS A 14 -9.820 0.249 -5.399 1.00 64.23 H new ATOM 0 HD2 LYS A 14 -9.758 -1.754 -7.625 1.00 15.44 H new ATOM 0 HD3 LYS A 14 -11.338 -1.183 -7.126 1.00 15.44 H new ATOM 0 HE2 LYS A 14 -10.650 1.154 -7.477 1.00 35.14 H new ATOM 0 HE3 LYS A 14 -9.015 0.648 -7.854 1.00 35.14 H new ATOM 0 HZ1 LYS A 14 -10.280 1.088 -9.856 1.00 34.31 H new ATOM 0 HZ2 LYS A 14 -9.862 -0.557 -9.784 1.00 34.31 H new ATOM 0 HZ3 LYS A 14 -11.446 -0.066 -9.419 1.00 34.31 H new ATOM 220 N ASP A 15 -7.455 -3.861 -7.276 1.00 22.44 N ATOM 221 CA ASP A 15 -7.558 -4.627 -8.513 1.00 3.34 C ATOM 222 C ASP A 15 -7.142 -6.077 -8.290 1.00 65.43 C ATOM 223 O ASP A 15 -7.110 -6.876 -9.227 1.00 70.01 O ATOM 224 CB ASP A 15 -6.689 -3.995 -9.602 1.00 33.22 C ATOM 225 CG ASP A 15 -7.136 -4.385 -10.997 1.00 61.41 C ATOM 226 OD1 ASP A 15 -8.359 -4.506 -11.217 1.00 35.43 O ATOM 227 OD2 ASP A 15 -6.262 -4.569 -11.870 1.00 1.23 O ATOM 0 H ASP A 15 -6.512 -3.541 -7.055 1.00 22.44 H new ATOM 0 HA ASP A 15 -8.599 -4.613 -8.836 1.00 3.34 H new ATOM 0 HB2 ASP A 15 -6.720 -2.910 -9.504 1.00 33.22 H new ATOM 0 HB3 ASP A 15 -5.652 -4.299 -9.457 1.00 33.22 H new ATOM 232 N CYS A 16 -6.822 -6.412 -7.045 1.00 4.44 N ATOM 233 CA CYS A 16 -6.406 -7.765 -6.698 1.00 64.23 C ATOM 234 C CYS A 16 -7.500 -8.774 -7.035 1.00 51.34 C ATOM 235 O CYS A 16 -8.689 -8.495 -6.874 1.00 42.22 O ATOM 236 CB CYS A 16 -6.059 -7.850 -5.210 1.00 55.14 C ATOM 237 SG CYS A 16 -5.630 -9.526 -4.641 1.00 65.13 S ATOM 0 H CYS A 16 -6.843 -5.763 -6.258 1.00 4.44 H new ATOM 0 HA CYS A 16 -5.520 -8.007 -7.285 1.00 64.23 H new ATOM 0 HB2 CYS A 16 -5.222 -7.183 -5.004 1.00 55.14 H new ATOM 0 HB3 CYS A 16 -6.907 -7.486 -4.629 1.00 55.14 H new ATOM 242 N THR A 17 -7.091 -9.948 -7.505 1.00 22.45 N ATOM 243 CA THR A 17 -8.035 -10.998 -7.865 1.00 70.33 C ATOM 244 C THR A 17 -8.375 -11.869 -6.661 1.00 74.13 C ATOM 245 O THR A 17 -8.173 -13.083 -6.685 1.00 54.33 O ATOM 246 CB THR A 17 -7.479 -11.892 -8.990 1.00 2.11 C ATOM 247 OG1 THR A 17 -8.383 -12.971 -9.250 1.00 60.35 O ATOM 248 CG2 THR A 17 -6.113 -12.447 -8.615 1.00 11.03 C ATOM 0 H THR A 17 -6.111 -10.196 -7.645 1.00 22.45 H new ATOM 0 HA THR A 17 -8.939 -10.502 -8.218 1.00 70.33 H new ATOM 0 HB THR A 17 -7.372 -11.284 -9.888 1.00 2.11 H new ATOM 0 HG1 THR A 17 -8.469 -13.527 -8.447 1.00 60.35 H new ATOM 0 HG21 THR A 17 -5.741 -13.075 -9.424 1.00 11.03 H new ATOM 0 HG22 THR A 17 -5.419 -11.623 -8.446 1.00 11.03 H new ATOM 0 HG23 THR A 17 -6.199 -13.041 -7.705 1.00 11.03 H new ATOM 256 N GLU A 18 -8.893 -11.241 -5.610 1.00 73.41 N ATOM 257 CA GLU A 18 -9.261 -11.961 -4.396 1.00 74.15 C ATOM 258 C GLU A 18 -10.608 -12.659 -4.565 1.00 63.53 C ATOM 259 O GLU A 18 -11.464 -12.205 -5.324 1.00 11.53 O ATOM 260 CB GLU A 18 -9.318 -11.002 -3.206 1.00 22.15 C ATOM 261 CG GLU A 18 -10.506 -10.056 -3.242 1.00 0.32 C ATOM 262 CD GLU A 18 -10.598 -9.187 -2.002 1.00 42.24 C ATOM 263 OE1 GLU A 18 -11.053 -9.692 -0.955 1.00 55.04 O ATOM 264 OE2 GLU A 18 -10.213 -8.001 -2.080 1.00 73.12 O ATOM 0 H GLU A 18 -9.067 -10.237 -5.575 1.00 73.41 H new ATOM 0 HA GLU A 18 -8.500 -12.718 -4.208 1.00 74.15 H new ATOM 0 HB2 GLU A 18 -9.355 -11.582 -2.284 1.00 22.15 H new ATOM 0 HB3 GLU A 18 -8.399 -10.417 -3.178 1.00 22.15 H new ATOM 0 HG2 GLU A 18 -10.431 -9.419 -4.123 1.00 0.32 H new ATOM 0 HG3 GLU A 18 -11.424 -10.635 -3.344 1.00 0.32 H new ATOM 271 N ARG A 19 -10.786 -13.767 -3.853 1.00 72.43 N ATOM 272 CA ARG A 19 -12.027 -14.530 -3.925 1.00 64.11 C ATOM 273 C ARG A 19 -13.095 -13.917 -3.025 1.00 1.43 C ATOM 274 O ARG A 19 -12.783 -13.312 -1.999 1.00 32.04 O ATOM 275 CB ARG A 19 -11.780 -15.985 -3.523 1.00 25.22 C ATOM 276 CG ARG A 19 -13.025 -16.855 -3.587 1.00 3.44 C ATOM 277 CD ARG A 19 -13.456 -17.105 -5.023 1.00 72.20 C ATOM 278 NE ARG A 19 -12.588 -18.067 -5.696 1.00 24.44 N ATOM 279 CZ ARG A 19 -12.537 -18.215 -7.015 1.00 20.23 C ATOM 280 NH1 ARG A 19 -13.301 -17.467 -7.799 1.00 2.13 N ATOM 281 NH2 ARG A 19 -11.721 -19.113 -7.552 1.00 43.43 N ATOM 0 H ARG A 19 -10.087 -14.156 -3.220 1.00 72.43 H new ATOM 0 HA ARG A 19 -12.383 -14.500 -4.955 1.00 64.11 H new ATOM 0 HB2 ARG A 19 -11.017 -16.409 -4.176 1.00 25.22 H new ATOM 0 HB3 ARG A 19 -11.381 -16.010 -2.509 1.00 25.22 H new ATOM 0 HG2 ARG A 19 -12.831 -17.807 -3.093 1.00 3.44 H new ATOM 0 HG3 ARG A 19 -13.836 -16.373 -3.041 1.00 3.44 H new ATOM 0 HD2 ARG A 19 -14.482 -17.473 -5.035 1.00 72.20 H new ATOM 0 HD3 ARG A 19 -13.449 -16.164 -5.573 1.00 72.20 H new ATOM 0 HE ARG A 19 -11.987 -18.658 -5.121 1.00 24.44 H new ATOM 0 HH11 ARG A 19 -13.930 -16.776 -7.390 1.00 2.13 H new ATOM 0 HH12 ARG A 19 -13.260 -17.583 -8.812 1.00 2.13 H new ATOM 0 HH21 ARG A 19 -11.132 -19.690 -6.952 1.00 43.43 H new ATOM 0 HH22 ARG A 19 -11.683 -19.226 -8.565 1.00 43.43 H new TER 295 ARG A 19 HETATM 296 ZN ZN A 20 -3.281 -9.204 -4.542 1.00 63.23 ZN2+