USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 26 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -152:sc= -0.0458 (180deg=-1.13) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0533) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= -0.952 (180deg=-1.28) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -153:sc= 0.752 (180deg=0.372) USER MOD Single : A 17 THR OG1 : rot 109:sc= 1.19 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.829 -9.974 6.729 1.00 0.00 N ATOM 2 CA LYS A 1 -4.943 -11.151 6.840 1.00 0.00 C ATOM 3 C LYS A 1 -3.599 -10.907 6.149 1.00 0.00 C ATOM 4 O LYS A 1 -2.586 -10.882 6.843 1.00 0.00 O ATOM 5 CB LYS A 1 -5.602 -12.458 6.360 1.00 0.00 C ATOM 6 CG LYS A 1 -6.778 -12.974 7.213 1.00 0.00 C ATOM 7 CD LYS A 1 -8.128 -12.353 6.823 1.00 0.00 C ATOM 8 CE LYS A 1 -9.282 -13.014 7.586 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.600 -12.574 7.062 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.478 -9.950 7.541 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.255 -9.107 6.719 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.379 -10.035 5.848 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.753 -11.288 7.905 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.956 -12.310 5.340 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.838 -13.235 6.322 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.842 -14.058 7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.577 -12.761 8.263 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.114 -11.284 7.034 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.286 -12.464 5.750 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.200 -14.098 7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.209 -12.767 8.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.360 -13.039 7.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.687 -11.542 7.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.678 -12.832 6.058 1.00 0.00 H new ATOM 25 N GLY A 2 -3.549 -10.739 4.825 1.00 0.00 N ATOM 26 CA GLY A 2 -2.344 -10.346 4.080 1.00 0.00 C ATOM 27 C GLY A 2 -2.110 -8.828 4.117 1.00 0.00 C ATOM 28 O GLY A 2 -2.121 -8.222 5.187 1.00 0.00 O ATOM 0 H GLY A 2 -4.363 -10.875 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.477 -10.856 4.499 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.436 -10.673 3.044 1.00 0.00 H new ATOM 32 N CYS A 3 -1.919 -8.196 2.961 1.00 0.00 N ATOM 33 CA CYS A 3 -1.891 -6.741 2.805 1.00 0.00 C ATOM 34 C CYS A 3 -3.210 -6.066 3.247 1.00 0.00 C ATOM 35 O CYS A 3 -4.236 -6.700 3.520 1.00 0.00 O ATOM 36 CB CYS A 3 -1.588 -6.407 1.338 1.00 0.00 C ATOM 37 SG CYS A 3 -0.847 -4.745 1.210 1.00 0.00 S ATOM 0 H CYS A 3 -1.775 -8.694 2.082 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.111 -6.348 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.907 -7.150 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.505 -6.450 0.751 1.00 0.00 H new ATOM 42 N TRP A 4 -3.178 -4.739 3.225 1.00 0.00 N ATOM 43 CA TRP A 4 -4.322 -3.835 3.346 1.00 0.00 C ATOM 44 C TRP A 4 -5.027 -3.650 1.995 1.00 0.00 C ATOM 45 O TRP A 4 -6.233 -3.887 1.889 1.00 0.00 O ATOM 46 CB TRP A 4 -3.784 -2.515 3.904 1.00 0.00 C ATOM 47 CG TRP A 4 -4.437 -1.241 3.487 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.753 -0.935 3.474 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.739 -0.052 3.045 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.913 0.363 3.017 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.697 0.955 2.742 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.376 0.260 2.876 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.309 2.224 2.293 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.981 1.544 2.486 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.940 2.536 2.219 1.00 0.00 C ATOM 0 H TRP A 4 -2.300 -4.231 3.116 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.078 -4.244 4.017 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.834 -2.571 4.991 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.729 -2.449 3.636 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.553 -1.597 3.772 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.816 0.823 2.899 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.628 -0.500 3.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.052 2.954 2.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.930 1.775 2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.626 3.536 1.958 1.00 0.00 H new ATOM 66 N LYS A 5 -4.275 -3.248 0.957 1.00 0.00 N ATOM 67 CA LYS A 5 -4.807 -2.920 -0.378 1.00 0.00 C ATOM 68 C LYS A 5 -4.397 -3.906 -1.474 1.00 0.00 C ATOM 69 O LYS A 5 -5.135 -4.036 -2.451 1.00 0.00 O ATOM 70 CB LYS A 5 -4.466 -1.454 -0.737 1.00 0.00 C ATOM 71 CG LYS A 5 -3.005 -1.230 -1.169 1.00 0.00 C ATOM 72 CD LYS A 5 -2.764 -1.332 -2.689 1.00 0.00 C ATOM 73 CE LYS A 5 -3.238 -0.056 -3.390 1.00 0.00 C ATOM 74 NZ LYS A 5 -2.725 0.056 -4.774 1.00 0.00 N ATOM 0 H LYS A 5 -3.263 -3.140 1.022 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.891 -3.023 -0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.125 -1.127 -1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.678 -0.822 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.686 -0.245 -0.829 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.374 -1.961 -0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.704 -1.491 -2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.295 -2.195 -3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.328 -0.039 -3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.915 0.812 -2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.960 0.994 -5.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.693 -0.069 -4.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.162 -0.679 -5.367 1.00 0.00 H new ATOM 88 N CYS A 6 -3.253 -4.590 -1.333 1.00 0.00 N ATOM 89 CA CYS A 6 -2.719 -5.465 -2.378 1.00 0.00 C ATOM 90 C CYS A 6 -3.511 -6.780 -2.509 1.00 0.00 C ATOM 91 O CYS A 6 -3.714 -7.290 -3.605 1.00 0.00 O ATOM 92 CB CYS A 6 -1.239 -5.775 -2.108 1.00 0.00 C ATOM 93 SG CYS A 6 -0.189 -4.320 -1.848 1.00 0.00 S ATOM 0 H CYS A 6 -2.676 -4.550 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.818 -4.928 -3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.172 -6.415 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.843 -6.345 -2.948 1.00 0.00 H new ATOM 98 N GLY A 7 -3.930 -7.337 -1.373 1.00 0.00 N ATOM 99 CA GLY A 7 -4.767 -8.533 -1.249 1.00 0.00 C ATOM 100 C GLY A 7 -4.007 -9.858 -1.211 1.00 0.00 C ATOM 101 O GLY A 7 -4.482 -10.879 -1.719 1.00 0.00 O ATOM 0 H GLY A 7 -3.682 -6.946 -0.464 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.362 -8.448 -0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.465 -8.557 -2.086 1.00 0.00 H new ATOM 105 N LYS A 8 -2.783 -9.820 -0.678 1.00 0.00 N ATOM 106 CA LYS A 8 -1.753 -10.863 -0.780 1.00 0.00 C ATOM 107 C LYS A 8 -0.949 -10.909 0.512 1.00 0.00 C ATOM 108 O LYS A 8 -0.684 -9.853 1.081 1.00 0.00 O ATOM 109 CB LYS A 8 -0.793 -10.545 -1.948 1.00 0.00 C ATOM 110 CG LYS A 8 -1.486 -10.051 -3.232 1.00 0.00 C ATOM 111 CD LYS A 8 -0.531 -9.746 -4.391 1.00 0.00 C ATOM 112 CE LYS A 8 0.085 -8.338 -4.409 1.00 0.00 C ATOM 113 NZ LYS A 8 0.911 -8.037 -3.220 1.00 0.00 N ATOM 0 H LYS A 8 -2.464 -9.018 -0.134 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.239 -11.823 -0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.082 -9.787 -1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.218 -11.441 -2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.202 -10.806 -3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.055 -9.151 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.280 -10.474 -4.368 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.069 -9.897 -5.327 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.698 -8.230 -5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.715 -7.601 -4.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.416 -7.139 -3.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.299 -7.958 -2.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.600 -8.802 -3.074 1.00 0.00 H new ATOM 127 N GLU A 9 -0.464 -12.067 0.943 1.00 0.00 N ATOM 128 CA GLU A 9 0.467 -12.195 2.082 1.00 0.00 C ATOM 129 C GLU A 9 1.905 -11.714 1.768 1.00 0.00 C ATOM 130 O GLU A 9 2.881 -12.357 2.154 1.00 0.00 O ATOM 131 CB GLU A 9 0.460 -13.638 2.611 1.00 0.00 C ATOM 132 CG GLU A 9 -0.859 -14.071 3.251 1.00 0.00 C ATOM 133 CD GLU A 9 -0.661 -15.420 3.949 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.446 -16.450 3.253 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.670 -15.434 5.205 1.00 0.00 O ATOM 0 H GLU A 9 -0.703 -12.961 0.513 1.00 0.00 H new ATOM 0 HA GLU A 9 0.104 -11.525 2.861 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.689 -14.315 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.259 -13.747 3.345 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.192 -13.322 3.969 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.636 -14.152 2.491 1.00 0.00 H new ATOM 142 N GLY A 10 2.063 -10.602 1.044 1.00 0.00 N ATOM 143 CA GLY A 10 3.370 -10.035 0.718 1.00 0.00 C ATOM 144 C GLY A 10 3.932 -9.203 1.867 1.00 0.00 C ATOM 145 O GLY A 10 5.108 -9.351 2.200 1.00 0.00 O ATOM 0 H GLY A 10 1.280 -10.068 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.065 -10.840 0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.284 -9.413 -0.173 1.00 0.00 H new ATOM 149 N HIS A 11 3.099 -8.355 2.483 1.00 0.00 N ATOM 150 CA HIS A 11 3.491 -7.458 3.577 1.00 0.00 C ATOM 151 C HIS A 11 2.283 -6.928 4.370 1.00 0.00 C ATOM 152 O HIS A 11 1.146 -7.331 4.133 1.00 0.00 O ATOM 153 CB HIS A 11 4.293 -6.274 3.000 1.00 0.00 C ATOM 154 CG HIS A 11 3.649 -5.598 1.810 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.185 -5.484 0.554 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.449 -4.949 1.781 1.00 0.00 C ATOM 157 CE1 HIS A 11 3.310 -4.820 -0.221 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.172 -4.541 0.458 1.00 0.00 N ATOM 0 H HIS A 11 2.114 -8.272 2.230 1.00 0.00 H new ATOM 0 HA HIS A 11 4.102 -8.034 4.272 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.439 -5.534 3.787 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.281 -6.629 2.709 1.00 0.00 H new ATOM 0 HD1 HIS A 11 5.093 -5.842 0.258 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.812 -4.775 2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.491 -4.545 -1.250 1.00 0.00 H new ATOM 166 N GLN A 12 2.544 -5.989 5.280 1.00 0.00 N ATOM 167 CA GLN A 12 1.585 -5.120 5.964 1.00 0.00 C ATOM 168 C GLN A 12 1.672 -3.683 5.470 1.00 0.00 C ATOM 169 O GLN A 12 2.564 -3.323 4.707 1.00 0.00 O ATOM 170 CB GLN A 12 1.843 -5.231 7.478 1.00 0.00 C ATOM 171 CG GLN A 12 0.562 -5.615 8.225 1.00 0.00 C ATOM 172 CD GLN A 12 0.768 -5.830 9.717 1.00 0.00 C ATOM 173 OE1 GLN A 12 0.874 -6.945 10.213 1.00 0.00 O ATOM 174 NE2 GLN A 12 0.834 -4.775 10.494 1.00 0.00 N ATOM 0 H GLN A 12 3.501 -5.802 5.580 1.00 0.00 H new ATOM 0 HA GLN A 12 0.567 -5.442 5.743 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.615 -5.977 7.665 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.219 -4.281 7.857 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.182 -4.832 8.079 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.156 -6.527 7.788 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.747 -3.841 10.094 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.972 -4.889 11.498 1.00 0.00 H new ATOM 183 N MET A 13 0.742 -2.842 5.932 1.00 0.00 N ATOM 184 CA MET A 13 0.626 -1.429 5.562 1.00 0.00 C ATOM 185 C MET A 13 1.954 -0.699 5.605 1.00 0.00 C ATOM 186 O MET A 13 2.236 0.048 4.673 1.00 0.00 O ATOM 187 CB MET A 13 -0.353 -0.745 6.517 1.00 0.00 C ATOM 188 CG MET A 13 -1.766 -1.233 6.247 1.00 0.00 C ATOM 189 SD MET A 13 -2.937 -1.066 7.610 1.00 0.00 S ATOM 190 CE MET A 13 -2.630 -2.659 8.427 1.00 0.00 C ATOM 0 H MET A 13 0.026 -3.136 6.596 1.00 0.00 H new ATOM 0 HA MET A 13 0.268 -1.389 4.533 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.076 -0.959 7.549 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.302 0.336 6.391 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.159 -0.689 5.388 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.718 -2.284 5.963 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.269 -2.746 9.306 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.852 -3.471 7.735 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.585 -2.716 8.731 1.00 0.00 H new ATOM 200 N LYS A 14 2.754 -0.934 6.650 1.00 0.00 N ATOM 201 CA LYS A 14 4.072 -0.317 6.840 1.00 0.00 C ATOM 202 C LYS A 14 5.066 -0.597 5.717 1.00 0.00 C ATOM 203 O LYS A 14 5.940 0.224 5.466 1.00 0.00 O ATOM 204 CB LYS A 14 4.626 -0.729 8.211 1.00 0.00 C ATOM 205 CG LYS A 14 3.865 -0.064 9.377 1.00 0.00 C ATOM 206 CD LYS A 14 4.016 1.471 9.497 1.00 0.00 C ATOM 207 CE LYS A 14 2.767 2.116 10.116 1.00 0.00 C ATOM 208 NZ LYS A 14 1.638 2.203 9.160 1.00 0.00 N ATOM 0 H LYS A 14 2.498 -1.572 7.404 1.00 0.00 H new ATOM 0 HA LYS A 14 3.930 0.763 6.806 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.567 -1.813 8.313 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.681 -0.461 8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.805 -0.298 9.274 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.202 -0.516 10.310 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.888 1.705 10.108 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.195 1.898 8.510 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.457 1.538 10.987 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.017 3.116 10.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.023 3.000 9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.007 2.350 8.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.090 1.320 9.189 1.00 0.00 H new ATOM 222 N ASP A 15 4.911 -1.708 5.006 1.00 0.00 N ATOM 223 CA ASP A 15 5.727 -2.038 3.833 1.00 0.00 C ATOM 224 C ASP A 15 4.996 -1.747 2.510 1.00 0.00 C ATOM 225 O ASP A 15 5.645 -1.485 1.495 1.00 0.00 O ATOM 226 CB ASP A 15 6.142 -3.507 3.946 1.00 0.00 C ATOM 227 CG ASP A 15 7.633 -3.693 4.235 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.172 -3.053 5.172 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.290 -4.469 3.500 1.00 0.00 O ATOM 0 H ASP A 15 4.210 -2.415 5.226 1.00 0.00 H new ATOM 0 HA ASP A 15 6.612 -1.402 3.816 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.563 -3.981 4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.892 -4.021 3.018 1.00 0.00 H new ATOM 234 N CYS A 16 3.657 -1.759 2.537 1.00 0.00 N ATOM 235 CA CYS A 16 2.782 -1.468 1.420 1.00 0.00 C ATOM 236 C CYS A 16 2.839 0.018 1.063 1.00 0.00 C ATOM 237 O CYS A 16 3.453 0.412 0.077 1.00 0.00 O ATOM 238 CB CYS A 16 1.356 -1.913 1.784 1.00 0.00 C ATOM 239 SG CYS A 16 0.317 -1.903 0.315 1.00 0.00 S ATOM 0 H CYS A 16 3.140 -1.985 3.387 1.00 0.00 H new ATOM 0 HA CYS A 16 3.108 -2.017 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.377 -2.913 2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.939 -1.246 2.539 1.00 0.00 H new ATOM 244 N THR A 17 2.217 0.843 1.914 1.00 0.00 N ATOM 245 CA THR A 17 2.010 2.278 1.734 1.00 0.00 C ATOM 246 C THR A 17 1.471 2.674 0.343 1.00 0.00 C ATOM 247 O THR A 17 1.837 3.730 -0.162 1.00 0.00 O ATOM 248 CB THR A 17 3.213 3.092 2.260 1.00 0.00 C ATOM 249 OG1 THR A 17 2.976 4.467 2.123 1.00 0.00 O ATOM 250 CG2 THR A 17 4.568 2.801 1.629 1.00 0.00 C ATOM 0 H THR A 17 1.825 0.505 2.793 1.00 0.00 H new ATOM 0 HA THR A 17 1.176 2.568 2.373 1.00 0.00 H new ATOM 0 HB THR A 17 3.284 2.772 3.299 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.824 4.862 3.007 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.326 3.437 2.085 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.827 1.755 1.790 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.522 3.002 0.559 1.00 0.00 H new ATOM 258 N GLU A 18 0.561 1.886 -0.264 1.00 0.00 N ATOM 259 CA GLU A 18 0.063 2.118 -1.656 1.00 0.00 C ATOM 260 C GLU A 18 -1.330 2.796 -1.855 1.00 0.00 C ATOM 261 O GLU A 18 -1.826 2.828 -2.982 1.00 0.00 O ATOM 262 CB GLU A 18 0.113 0.796 -2.444 1.00 0.00 C ATOM 263 CG GLU A 18 1.501 0.204 -2.678 1.00 0.00 C ATOM 264 CD GLU A 18 2.420 1.096 -3.523 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.946 2.112 -3.026 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.638 0.801 -4.725 1.00 0.00 O ATOM 0 H GLU A 18 0.145 1.071 0.186 1.00 0.00 H new ATOM 0 HA GLU A 18 0.750 2.874 -2.036 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.490 0.058 -1.914 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.359 0.957 -3.413 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.975 0.020 -1.714 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.395 -0.763 -3.170 1.00 0.00 H new ATOM 273 N ARG A 19 -1.920 3.412 -0.814 1.00 0.00 N ATOM 274 CA ARG A 19 -3.256 4.092 -0.792 1.00 0.00 C ATOM 275 C ARG A 19 -4.492 3.199 -1.043 1.00 0.00 C ATOM 276 O ARG A 19 -5.619 3.668 -0.759 1.00 0.00 O ATOM 277 CB ARG A 19 -3.251 5.303 -1.757 1.00 0.00 C ATOM 278 CG ARG A 19 -4.359 6.357 -1.538 1.00 0.00 C ATOM 279 CD ARG A 19 -5.189 6.591 -2.817 1.00 0.00 C ATOM 280 NE ARG A 19 -6.362 7.472 -2.620 1.00 0.00 N ATOM 281 CZ ARG A 19 -7.236 7.805 -3.562 1.00 0.00 C ATOM 282 NH1 ARG A 19 -7.107 7.453 -4.802 1.00 0.00 N ATOM 283 NH2 ARG A 19 -8.295 8.516 -3.306 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.369 2.065 -1.549 1.00 0.00 O ATOM 0 H ARG A 19 -1.460 3.459 0.095 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.378 4.414 0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.285 5.801 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.332 4.928 -2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.017 6.031 -0.733 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.908 7.297 -1.220 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.545 7.026 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.530 5.628 -3.198 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.511 7.854 -1.686 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.305 6.894 -5.093 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.807 7.735 -5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.476 8.837 -2.355 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.944 8.752 -4.056 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.938 6.450 4.469 1.00 0.00 O ATOM 300 C5' DT B 20 9.126 6.336 3.688 1.00 0.00 C ATOM 301 C4' DT B 20 9.375 4.920 3.140 1.00 0.00 C ATOM 302 O4' DT B 20 9.633 3.976 4.176 1.00 0.00 O ATOM 303 C3' DT B 20 8.195 4.397 2.294 1.00 0.00 C ATOM 304 O3' DT B 20 8.562 4.070 0.955 1.00 0.00 O ATOM 305 C2' DT B 20 7.794 3.133 3.055 1.00 0.00 C ATOM 306 C1' DT B 20 9.094 2.740 3.747 1.00 0.00 C ATOM 307 N1 DT B 20 8.862 1.820 4.893 1.00 0.00 N ATOM 308 C2 DT B 20 9.099 0.451 4.716 1.00 0.00 C ATOM 309 O2 DT B 20 9.523 -0.048 3.669 1.00 0.00 O ATOM 310 N3 DT B 20 8.885 -0.368 5.798 1.00 0.00 N ATOM 311 C4 DT B 20 8.479 0.044 7.046 1.00 0.00 C ATOM 312 O4 DT B 20 8.336 -0.815 7.916 1.00 0.00 O ATOM 313 C5 DT B 20 8.238 1.482 7.171 1.00 0.00 C ATOM 314 C7 DT B 20 7.746 2.080 8.476 1.00 0.00 C ATOM 315 C6 DT B 20 8.410 2.307 6.103 1.00 0.00 C ATOM 0 H5' DT B 20 9.980 6.636 4.296 1.00 0.00 H new ATOM 0 H5'' DT B 20 9.069 7.034 2.853 1.00 0.00 H new ATOM 0 H4' DT B 20 10.257 5.016 2.507 1.00 0.00 H new ATOM 0 H3' DT B 20 7.407 5.141 2.183 1.00 0.00 H new ATOM 0 H2' DT B 20 6.995 3.326 3.771 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.438 2.351 2.384 1.00 0.00 H new ATOM 0 HO5' DT B 20 7.842 7.372 4.786 1.00 0.00 H new ATOM 0 H1' DT B 20 9.765 2.192 3.085 1.00 0.00 H new ATOM 0 H3 DT B 20 9.040 -1.367 5.664 1.00 0.00 H new ATOM 0 H71 DT B 20 8.116 3.101 8.571 1.00 0.00 H new ATOM 0 H72 DT B 20 6.656 2.087 8.485 1.00 0.00 H new ATOM 0 H73 DT B 20 8.112 1.482 9.311 1.00 0.00 H new ATOM 0 H6 DT B 20 8.189 3.359 6.203 1.00 0.00 H new ATOM 329 P DA B 21 8.890 5.210 -0.133 1.00 0.00 P ATOM 330 OP1 DA B 21 9.255 4.532 -1.392 1.00 0.00 O ATOM 331 OP2 DA B 21 9.869 6.152 0.445 1.00 0.00 O ATOM 332 O5' DA B 21 7.509 5.975 -0.370 1.00 0.00 O ATOM 333 C5' DA B 21 7.450 7.393 -0.455 1.00 0.00 C ATOM 334 C4' DA B 21 6.051 7.947 -0.780 1.00 0.00 C ATOM 335 O4' DA B 21 5.685 7.740 -2.148 1.00 0.00 O ATOM 336 C3' DA B 21 4.942 7.345 0.100 1.00 0.00 C ATOM 337 O3' DA B 21 4.499 8.180 1.180 1.00 0.00 O ATOM 338 C2' DA B 21 3.888 6.934 -0.930 1.00 0.00 C ATOM 339 C1' DA B 21 4.688 6.728 -2.228 1.00 0.00 C ATOM 340 N9 DA B 21 5.302 5.380 -2.343 1.00 0.00 N ATOM 341 C8 DA B 21 5.004 4.268 -1.601 1.00 0.00 C ATOM 342 N7 DA B 21 5.772 3.234 -1.822 1.00 0.00 N ATOM 343 C5 DA B 21 6.579 3.679 -2.881 1.00 0.00 C ATOM 344 C6 DA B 21 7.599 3.091 -3.665 1.00 0.00 C ATOM 345 N6 DA B 21 8.089 1.876 -3.512 1.00 0.00 N ATOM 346 N1 DA B 21 8.158 3.740 -4.685 1.00 0.00 N ATOM 347 C2 DA B 21 7.730 4.970 -4.936 1.00 0.00 C ATOM 348 N3 DA B 21 6.810 5.677 -4.281 1.00 0.00 N ATOM 349 C4 DA B 21 6.269 4.967 -3.241 1.00 0.00 C ATOM 0 H5' DA B 21 8.149 7.729 -1.221 1.00 0.00 H new ATOM 0 H5'' DA B 21 7.786 7.817 0.491 1.00 0.00 H new ATOM 0 H4' DA B 21 6.132 9.014 -0.574 1.00 0.00 H new ATOM 0 H3' DA B 21 5.276 6.495 0.695 1.00 0.00 H new ATOM 0 H2' DA B 21 3.373 6.021 -0.630 1.00 0.00 H new ATOM 0 H2'' DA B 21 3.126 7.705 -1.050 1.00 0.00 H new ATOM 0 H1' DA B 21 4.051 6.795 -3.110 1.00 0.00 H new ATOM 0 H8 DA B 21 4.194 4.247 -0.886 1.00 0.00 H new ATOM 0 H61 DA B 21 8.827 1.542 -4.132 1.00 0.00 H new ATOM 0 H62 DA B 21 7.730 1.270 -2.774 1.00 0.00 H new ATOM 0 H2 DA B 21 8.187 5.463 -5.782 1.00 0.00 H new ATOM 361 P DC B 22 3.576 9.491 1.046 1.00 0.00 P ATOM 362 OP1 DC B 22 3.974 10.274 -0.148 1.00 0.00 O ATOM 363 OP2 DC B 22 3.615 10.170 2.359 1.00 0.00 O ATOM 364 O5' DC B 22 2.080 8.970 0.855 1.00 0.00 O ATOM 365 C5' DC B 22 1.012 9.898 0.708 1.00 0.00 C ATOM 366 C4' DC B 22 -0.289 9.509 1.433 1.00 0.00 C ATOM 367 O4' DC B 22 -1.282 9.087 0.518 1.00 0.00 O ATOM 368 C3' DC B 22 -0.224 8.377 2.458 1.00 0.00 C ATOM 369 O3' DC B 22 -1.137 8.708 3.498 1.00 0.00 O ATOM 370 C2' DC B 22 -0.709 7.149 1.679 1.00 0.00 C ATOM 371 C1' DC B 22 -1.180 7.688 0.303 1.00 0.00 C ATOM 372 N1 DC B 22 -0.362 7.377 -0.926 1.00 0.00 N ATOM 373 C2 DC B 22 -0.575 8.115 -2.109 1.00 0.00 C ATOM 374 O2 DC B 22 -1.415 9.007 -2.192 1.00 0.00 O ATOM 375 N3 DC B 22 0.104 7.830 -3.252 1.00 0.00 N ATOM 376 C4 DC B 22 0.904 6.790 -3.258 1.00 0.00 C ATOM 377 N4 DC B 22 1.572 6.553 -4.345 1.00 0.00 N ATOM 378 C5 DC B 22 1.030 5.907 -2.165 1.00 0.00 C ATOM 379 C6 DC B 22 0.384 6.228 -1.016 1.00 0.00 C ATOM 0 H5' DC B 22 0.797 10.017 -0.354 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.340 10.869 1.078 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.508 10.437 1.961 1.00 0.00 H new ATOM 0 H3' DC B 22 0.759 8.208 2.898 1.00 0.00 H new ATOM 0 H2' DC B 22 0.091 6.418 1.561 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.523 6.648 2.203 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.103 7.173 0.036 1.00 0.00 H new ATOM 0 H41 DC B 22 2.205 5.754 -4.391 1.00 0.00 H new ATOM 0 H42 DC B 22 1.464 7.165 -5.154 1.00 0.00 H new ATOM 0 H5 DC B 22 1.621 5.006 -2.240 1.00 0.00 H new ATOM 0 H6 DC B 22 0.458 5.572 -0.162 1.00 0.00 H new ATOM 391 P DG B 23 -0.749 8.722 5.049 1.00 0.00 P ATOM 392 OP1 DG B 23 -1.657 9.653 5.739 1.00 0.00 O ATOM 393 OP2 DG B 23 0.707 8.972 5.158 1.00 0.00 O ATOM 394 O5' DG B 23 -1.029 7.249 5.634 1.00 0.00 O ATOM 395 C5' DG B 23 -2.246 6.564 5.319 1.00 0.00 C ATOM 396 C4' DG B 23 -2.070 5.050 5.116 1.00 0.00 C ATOM 397 O4' DG B 23 -0.829 4.855 4.458 1.00 0.00 O ATOM 398 C3' DG B 23 -2.055 4.148 6.357 1.00 0.00 C ATOM 399 O3' DG B 23 -3.275 3.532 6.724 1.00 0.00 O ATOM 400 C2' DG B 23 -1.156 3.001 5.919 1.00 0.00 C ATOM 401 C1' DG B 23 -0.270 3.615 4.819 1.00 0.00 C ATOM 402 N9 DG B 23 1.145 3.682 5.304 1.00 0.00 N ATOM 403 C8 DG B 23 1.807 2.648 5.900 1.00 0.00 C ATOM 404 N7 DG B 23 3.046 2.879 6.210 1.00 0.00 N ATOM 405 C5 DG B 23 3.278 4.154 5.693 1.00 0.00 C ATOM 406 C6 DG B 23 4.491 4.928 5.579 1.00 0.00 C ATOM 407 O6 DG B 23 5.628 4.670 5.973 1.00 0.00 O ATOM 408 N1 DG B 23 4.317 6.120 4.910 1.00 0.00 N ATOM 409 C2 DG B 23 3.102 6.588 4.543 1.00 0.00 C ATOM 410 N2 DG B 23 3.044 7.817 4.128 1.00 0.00 N ATOM 411 N3 DG B 23 1.942 5.960 4.726 1.00 0.00 N ATOM 412 C4 DG B 23 2.097 4.693 5.215 1.00 0.00 C ATOM 0 H5' DG B 23 -2.671 6.996 4.413 1.00 0.00 H new ATOM 0 H5'' DG B 23 -2.965 6.733 6.121 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.961 4.750 4.564 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.768 4.761 7.211 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.558 2.625 6.749 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.738 2.161 5.539 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.238 3.006 3.916 1.00 0.00 H new ATOM 0 H8 DG B 23 1.331 1.700 6.101 1.00 0.00 H new ATOM 0 H1 DG B 23 5.142 6.675 4.681 1.00 0.00 H new ATOM 0 H21 DG B 23 2.151 8.216 3.840 1.00 0.00 H new ATOM 0 H22 DG B 23 3.892 8.383 4.090 1.00 0.00 H new ATOM 424 P DC B 24 -4.460 4.309 7.442 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.936 5.452 8.212 1.00 0.00 O ATOM 426 OP2 DC B 24 -5.323 3.311 8.110 1.00 0.00 O ATOM 427 O5' DC B 24 -5.272 4.931 6.234 1.00 0.00 O ATOM 428 C5' DC B 24 -6.022 4.130 5.342 1.00 0.00 C ATOM 429 C4' DC B 24 -5.948 4.708 3.931 1.00 0.00 C ATOM 430 O4' DC B 24 -6.995 4.204 3.109 1.00 0.00 O ATOM 431 C3' DC B 24 -6.138 6.212 3.818 1.00 0.00 C ATOM 432 O3' DC B 24 -5.043 6.999 4.233 1.00 0.00 O ATOM 433 C2' DC B 24 -6.263 6.294 2.305 1.00 0.00 C ATOM 434 C1' DC B 24 -7.087 5.050 1.969 1.00 0.00 C ATOM 435 N1 DC B 24 -8.456 5.490 1.557 1.00 0.00 N ATOM 436 C2 DC B 24 -9.488 5.754 2.478 1.00 0.00 C ATOM 437 O2 DC B 24 -9.400 5.524 3.689 1.00 0.00 O ATOM 438 N3 DC B 24 -10.650 6.311 2.055 1.00 0.00 N ATOM 439 C4 DC B 24 -10.807 6.574 0.775 1.00 0.00 C ATOM 440 N4 DC B 24 -11.949 7.090 0.435 1.00 0.00 N ATOM 441 C5 DC B 24 -9.788 6.387 -0.188 1.00 0.00 C ATOM 442 C6 DC B 24 -8.624 5.845 0.241 1.00 0.00 C ATOM 0 H5' DC B 24 -7.060 4.081 5.670 1.00 0.00 H new ATOM 0 H5'' DC B 24 -5.638 3.110 5.346 1.00 0.00 H new ATOM 0 H4' DC B 24 -4.940 4.423 3.629 1.00 0.00 H new ATOM 0 H3' DC B 24 -6.951 6.587 4.440 1.00 0.00 H new ATOM 0 H2' DC B 24 -6.764 7.209 1.989 1.00 0.00 H new ATOM 0 H2'' DC B 24 -5.289 6.279 1.817 1.00 0.00 H new ATOM 0 H1' DC B 24 -6.732 4.466 1.120 1.00 0.00 H new ATOM 0 H41 DC B 24 -12.135 7.318 -0.542 1.00 0.00 H new ATOM 0 H42 DC B 24 -12.660 7.268 1.145 1.00 0.00 H new ATOM 0 H5 DC B 24 -9.932 6.665 -1.222 1.00 0.00 H new ATOM 0 H6 DC B 24 -7.818 5.690 -0.460 1.00 0.00 H new ATOM 454 P DC B 25 -5.261 8.497 4.700 1.00 0.00 P ATOM 455 OP1 DC B 25 -4.178 9.317 4.128 1.00 0.00 O ATOM 456 OP2 DC B 25 -5.457 8.538 6.169 1.00 0.00 O ATOM 457 O5' DC B 25 -6.588 8.956 3.961 1.00 0.00 O ATOM 458 C5' DC B 25 -7.035 10.294 4.007 1.00 0.00 C ATOM 459 C4' DC B 25 -7.839 10.680 2.762 1.00 0.00 C ATOM 460 O4' DC B 25 -6.975 11.099 1.712 1.00 0.00 O ATOM 461 C3' DC B 25 -8.753 9.579 2.171 1.00 0.00 C ATOM 462 O3' DC B 25 -10.133 9.923 2.284 1.00 0.00 O ATOM 463 C2' DC B 25 -8.346 9.560 0.698 1.00 0.00 C ATOM 464 C1' DC B 25 -7.681 10.922 0.502 1.00 0.00 C ATOM 465 N1 DC B 25 -6.803 10.980 -0.700 1.00 0.00 N ATOM 466 C2 DC B 25 -7.345 11.429 -1.913 1.00 0.00 C ATOM 467 O2 DC B 25 -8.505 11.852 -1.982 1.00 0.00 O ATOM 468 N3 DC B 25 -6.621 11.367 -3.057 1.00 0.00 N ATOM 469 C4 DC B 25 -5.373 10.939 -2.992 1.00 0.00 C ATOM 470 N4 DC B 25 -4.714 10.853 -4.109 1.00 0.00 N ATOM 471 C5 DC B 25 -4.759 10.515 -1.783 1.00 0.00 C ATOM 472 C6 DC B 25 -5.502 10.546 -0.649 1.00 0.00 C ATOM 0 H5' DC B 25 -6.176 10.959 4.103 1.00 0.00 H new ATOM 0 H5'' DC B 25 -7.651 10.439 4.894 1.00 0.00 H new ATOM 0 H4' DC B 25 -8.485 11.478 3.128 1.00 0.00 H new ATOM 0 H3' DC B 25 -8.641 8.623 2.682 1.00 0.00 H new ATOM 0 H2' DC B 25 -7.660 8.742 0.480 1.00 0.00 H new ATOM 0 H2'' DC B 25 -9.209 9.435 0.043 1.00 0.00 H new ATOM 0 HO3' DC B 25 -10.671 9.291 1.763 1.00 0.00 H new ATOM 0 H1' DC B 25 -8.398 11.719 0.307 1.00 0.00 H new ATOM 0 H41 DC B 25 -3.747 10.527 -4.107 1.00 0.00 H new ATOM 0 H42 DC B 25 -5.164 11.111 -4.987 1.00 0.00 H new ATOM 0 H5 DC B 25 -3.733 10.179 -1.768 1.00 0.00 H new ATOM 0 H6 DC B 25 -5.072 10.231 0.290 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.376 -3.817 -0.041 1.00 0.00 ZN