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+ 158:sc= 0.00871 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0789 X(o=-0.079,f=0.38) USER MOD Single : A 13 MET CE :methyl -160:sc= -0.0937 (180deg=-0.554) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc=-0.00527 (180deg=-0.0924) USER MOD Single : A 17 THR OG1 : rot 85:sc= 0.498 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.582 (180deg=-0.725) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0503 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.188 -9.859 -13.174 1.00 0.00 N ATOM 2 CA LYS A 1 5.131 -8.887 -13.540 1.00 0.00 C ATOM 3 C LYS A 1 4.046 -8.886 -12.462 1.00 0.00 C ATOM 4 O LYS A 1 3.664 -9.959 -11.993 1.00 0.00 O ATOM 5 CB LYS A 1 4.543 -9.205 -14.926 1.00 0.00 C ATOM 6 CG LYS A 1 4.132 -7.937 -15.695 1.00 0.00 C ATOM 7 CD LYS A 1 3.116 -8.274 -16.794 1.00 0.00 C ATOM 8 CE LYS A 1 2.986 -7.235 -17.915 1.00 0.00 C ATOM 9 NZ LYS A 1 4.011 -7.412 -18.965 1.00 0.00 N ATOM 0 H1 LYS A 1 6.711 -10.141 -14.028 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.843 -9.420 -12.496 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.753 -10.699 -12.741 1.00 0.00 H new ATOM 0 HA LYS A 1 5.568 -7.890 -13.599 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.277 -9.759 -15.511 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.674 -9.853 -14.809 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.702 -7.211 -15.005 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.013 -7.473 -16.138 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.392 -9.230 -17.239 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.138 -8.408 -16.332 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.995 -7.308 -18.362 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.072 -6.234 -17.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.883 -6.688 -19.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.958 -7.316 -18.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.914 -8.357 -19.389 1.00 0.00 H new ATOM 25 N GLY A 2 3.546 -7.718 -12.047 1.00 0.00 N ATOM 26 CA GLY A 2 2.545 -7.577 -10.970 1.00 0.00 C ATOM 27 C GLY A 2 3.032 -6.700 -9.807 1.00 0.00 C ATOM 28 O GLY A 2 4.010 -5.972 -9.957 1.00 0.00 O ATOM 0 H GLY A 2 3.826 -6.825 -12.453 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.633 -7.148 -11.384 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.288 -8.565 -10.589 1.00 0.00 H new ATOM 32 N CYS A 3 2.367 -6.770 -8.646 1.00 0.00 N ATOM 33 CA CYS A 3 2.780 -6.084 -7.419 1.00 0.00 C ATOM 34 C CYS A 3 4.142 -6.578 -6.917 1.00 0.00 C ATOM 35 O CYS A 3 4.491 -7.763 -7.006 1.00 0.00 O ATOM 36 CB CYS A 3 1.642 -6.209 -6.390 1.00 0.00 C ATOM 37 SG CYS A 3 1.898 -5.399 -4.782 1.00 0.00 S ATOM 0 H CYS A 3 1.512 -7.315 -8.534 1.00 0.00 H new ATOM 0 HA CYS A 3 2.942 -5.023 -7.612 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.735 -5.801 -6.835 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.460 -7.269 -6.211 1.00 0.00 H new ATOM 42 N TRP A 4 4.910 -5.633 -6.383 1.00 0.00 N ATOM 43 CA TRP A 4 6.219 -5.864 -5.771 1.00 0.00 C ATOM 44 C TRP A 4 6.117 -5.850 -4.235 1.00 0.00 C ATOM 45 O TRP A 4 6.979 -6.393 -3.544 1.00 0.00 O ATOM 46 CB TRP A 4 7.214 -4.813 -6.297 1.00 0.00 C ATOM 47 CG TRP A 4 7.239 -4.538 -7.777 1.00 0.00 C ATOM 48 CD1 TRP A 4 6.885 -5.389 -8.767 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.577 -3.286 -8.452 1.00 0.00 C ATOM 50 NE1 TRP A 4 6.978 -4.761 -9.992 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.399 -3.458 -9.857 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.991 -2.010 -8.010 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.594 -2.416 -10.775 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.175 -0.949 -8.919 1.00 0.00 C ATOM 55 CH2 TRP A 4 7.980 -1.149 -10.299 1.00 0.00 C ATOM 0 H TRP A 4 4.631 -4.652 -6.363 1.00 0.00 H new ATOM 0 HA TRP A 4 6.585 -6.853 -6.048 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.006 -3.873 -5.787 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.215 -5.123 -5.999 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.574 -6.413 -8.620 1.00 0.00 H new ATOM 0 HE1 TRP A 4 6.762 -5.206 -10.884 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.170 -1.845 -6.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.450 -2.583 -11.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.468 0.025 -8.554 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.126 -0.332 -10.990 1.00 0.00 H new ATOM 66 N LYS A 5 5.058 -5.227 -3.693 1.00 0.00 N ATOM 67 CA LYS A 5 4.881 -4.947 -2.257 1.00 0.00 C ATOM 68 C LYS A 5 4.435 -6.194 -1.509 1.00 0.00 C ATOM 69 O LYS A 5 5.001 -6.549 -0.470 1.00 0.00 O ATOM 70 CB LYS A 5 3.831 -3.831 -2.065 1.00 0.00 C ATOM 71 CG LYS A 5 4.053 -2.545 -2.877 1.00 0.00 C ATOM 72 CD LYS A 5 5.406 -1.912 -2.562 1.00 0.00 C ATOM 73 CE LYS A 5 6.499 -2.324 -3.544 1.00 0.00 C ATOM 74 NZ LYS A 5 7.812 -2.420 -2.878 1.00 0.00 N ATOM 0 H LYS A 5 4.277 -4.894 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 5 5.841 -4.624 -1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.851 -4.234 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.800 -3.568 -1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.995 -2.771 -3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.257 -1.833 -2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.305 -0.827 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.707 -2.193 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.245 -3.285 -3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.553 -1.599 -4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.533 -2.702 -3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.064 -1.496 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.765 -3.130 -2.119 1.00 0.00 H new ATOM 88 N CYS A 6 3.432 -6.843 -2.085 1.00 0.00 N ATOM 89 CA CYS A 6 2.759 -8.025 -1.562 1.00 0.00 C ATOM 90 C CYS A 6 2.854 -9.257 -2.487 1.00 0.00 C ATOM 91 O CYS A 6 2.766 -10.394 -2.014 1.00 0.00 O ATOM 92 CB CYS A 6 1.325 -7.605 -1.207 1.00 0.00 C ATOM 93 SG CYS A 6 0.349 -7.107 -2.657 1.00 0.00 S ATOM 0 H CYS A 6 3.045 -6.542 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 6 3.266 -8.379 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.824 -8.433 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.360 -6.778 -0.498 1.00 0.00 H new ATOM 98 N GLY A 7 3.079 -9.057 -3.790 1.00 0.00 N ATOM 99 CA GLY A 7 3.168 -10.146 -4.774 1.00 0.00 C ATOM 100 C GLY A 7 1.828 -10.515 -5.422 1.00 0.00 C ATOM 101 O GLY A 7 1.677 -11.617 -5.947 1.00 0.00 O ATOM 0 H GLY A 7 3.206 -8.130 -4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.871 -9.858 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.579 -11.030 -4.286 1.00 0.00 H new ATOM 105 N LYS A 8 0.853 -9.606 -5.361 1.00 0.00 N ATOM 106 CA LYS A 8 -0.483 -9.705 -5.962 1.00 0.00 C ATOM 107 C LYS A 8 -0.584 -8.899 -7.237 1.00 0.00 C ATOM 108 O LYS A 8 -0.724 -7.682 -7.232 1.00 0.00 O ATOM 109 CB LYS A 8 -1.498 -9.214 -4.922 1.00 0.00 C ATOM 110 CG LYS A 8 -1.671 -10.153 -3.714 1.00 0.00 C ATOM 111 CD LYS A 8 -2.696 -9.562 -2.733 1.00 0.00 C ATOM 112 CE LYS A 8 -2.833 -10.352 -1.423 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.950 -9.844 -0.346 1.00 0.00 N ATOM 0 H LYS A 8 0.981 -8.726 -4.861 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.687 -10.740 -6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.187 -8.233 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.465 -9.084 -5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.002 -11.135 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.714 -10.294 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.410 -8.536 -2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.669 -9.518 -3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.869 -10.310 -1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.601 -11.400 -1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.086 -10.415 0.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.958 -9.908 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.186 -8.852 -0.143 1.00 0.00 H new ATOM 127 N GLU A 9 -0.581 -9.621 -8.342 1.00 0.00 N ATOM 128 CA GLU A 9 -0.917 -9.075 -9.639 1.00 0.00 C ATOM 129 C GLU A 9 -2.278 -8.360 -9.653 1.00 0.00 C ATOM 130 O GLU A 9 -3.136 -8.562 -8.788 1.00 0.00 O ATOM 131 CB GLU A 9 -0.959 -10.188 -10.672 1.00 0.00 C ATOM 132 CG GLU A 9 0.150 -11.246 -10.637 1.00 0.00 C ATOM 133 CD GLU A 9 -0.041 -12.197 -11.819 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.394 -11.865 -12.946 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.712 -13.247 -11.659 1.00 0.00 O ATOM 0 H GLU A 9 -0.343 -10.613 -8.362 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.144 -8.343 -9.874 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.914 -10.703 -10.570 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.950 -9.727 -11.660 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.129 -10.769 -10.690 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.115 -11.799 -9.698 1.00 0.00 H new ATOM 142 N GLY A 10 -2.471 -7.536 -10.679 1.00 0.00 N ATOM 143 CA GLY A 10 -3.649 -6.700 -10.878 1.00 0.00 C ATOM 144 C GLY A 10 -3.424 -5.242 -10.447 1.00 0.00 C ATOM 145 O GLY A 10 -4.092 -4.336 -10.946 1.00 0.00 O ATOM 0 H GLY A 10 -1.783 -7.429 -11.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.932 -6.723 -11.930 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.484 -7.116 -10.314 1.00 0.00 H new ATOM 149 N HIS A 11 -2.446 -5.015 -9.563 1.00 0.00 N ATOM 150 CA HIS A 11 -2.018 -3.714 -9.039 1.00 0.00 C ATOM 151 C HIS A 11 -0.483 -3.613 -8.920 1.00 0.00 C ATOM 152 O HIS A 11 0.237 -4.477 -9.431 1.00 0.00 O ATOM 153 CB HIS A 11 -2.701 -3.487 -7.684 1.00 0.00 C ATOM 154 CG HIS A 11 -2.375 -4.473 -6.586 1.00 0.00 C ATOM 155 ND1 HIS A 11 -3.116 -5.550 -6.165 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.336 -4.357 -5.712 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.519 -6.062 -5.074 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.385 -5.389 -4.760 1.00 0.00 N ATOM 0 H HIS A 11 -1.899 -5.782 -9.171 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.317 -2.933 -9.738 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.439 -2.489 -7.334 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.780 -3.497 -7.841 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.968 -5.900 -6.602 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.583 -3.583 -5.746 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.897 -6.906 -4.516 1.00 0.00 H new ATOM 166 N GLN A 12 0.037 -2.572 -8.246 1.00 0.00 N ATOM 167 CA GLN A 12 1.467 -2.457 -7.963 1.00 0.00 C ATOM 168 C GLN A 12 1.875 -1.730 -6.681 1.00 0.00 C ATOM 169 O GLN A 12 2.702 -2.254 -5.944 1.00 0.00 O ATOM 170 CB GLN A 12 2.164 -1.816 -9.160 1.00 0.00 C ATOM 171 CG GLN A 12 3.669 -2.125 -9.116 1.00 0.00 C ATOM 172 CD GLN A 12 4.242 -2.149 -10.515 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.321 -3.200 -11.130 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.576 -1.034 -11.113 1.00 0.00 N ATOM 0 H GLN A 12 -0.521 -1.797 -7.888 1.00 0.00 H new ATOM 0 HA GLN A 12 1.787 -3.484 -7.788 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.733 -2.193 -10.088 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.005 -0.738 -9.150 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.184 -1.373 -8.518 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.835 -3.087 -8.631 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.515 -0.148 -10.611 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.897 -1.051 -12.081 1.00 0.00 H new ATOM 183 N MET A 13 1.378 -0.513 -6.440 1.00 0.00 N ATOM 184 CA MET A 13 1.772 0.314 -5.283 1.00 0.00 C ATOM 185 C MET A 13 0.628 1.235 -4.877 1.00 0.00 C ATOM 186 O MET A 13 0.046 1.029 -3.824 1.00 0.00 O ATOM 187 CB MET A 13 3.021 1.175 -5.564 1.00 0.00 C ATOM 188 CG MET A 13 4.326 0.391 -5.735 1.00 0.00 C ATOM 189 SD MET A 13 5.756 1.398 -6.226 1.00 0.00 S ATOM 190 CE MET A 13 5.217 1.916 -7.872 1.00 0.00 C ATOM 0 H MET A 13 0.687 -0.067 -7.043 1.00 0.00 H new ATOM 0 HA MET A 13 2.012 -0.380 -4.477 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.845 1.759 -6.468 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.146 1.884 -4.746 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.558 -0.112 -4.796 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.172 -0.386 -6.483 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.082 2.231 -8.456 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.725 1.082 -8.373 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.518 2.748 -7.781 1.00 0.00 H new ATOM 200 N LYS A 14 0.243 2.194 -5.738 1.00 0.00 N ATOM 201 CA LYS A 14 -0.880 3.132 -5.501 1.00 0.00 C ATOM 202 C LYS A 14 -2.169 2.425 -5.075 1.00 0.00 C ATOM 203 O LYS A 14 -2.950 2.953 -4.293 1.00 0.00 O ATOM 204 CB LYS A 14 -1.206 3.950 -6.767 1.00 0.00 C ATOM 205 CG LYS A 14 -0.012 4.596 -7.492 1.00 0.00 C ATOM 206 CD LYS A 14 0.613 3.673 -8.559 1.00 0.00 C ATOM 207 CE LYS A 14 0.827 4.372 -9.911 1.00 0.00 C ATOM 208 NZ LYS A 14 -0.459 4.747 -10.548 1.00 0.00 N ATOM 0 H LYS A 14 0.708 2.345 -6.633 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.540 3.781 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.721 3.297 -7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.906 4.739 -6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.339 5.522 -7.966 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.749 4.864 -6.760 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.570 3.301 -8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.032 2.806 -8.703 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.435 5.265 -9.766 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.384 3.712 -10.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.299 4.961 -11.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.131 3.957 -10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.850 5.585 -10.073 1.00 0.00 H new ATOM 222 N ASP A 15 -2.312 1.233 -5.628 1.00 0.00 N ATOM 223 CA ASP A 15 -3.419 0.301 -5.639 1.00 0.00 C ATOM 224 C ASP A 15 -3.220 -0.900 -4.703 1.00 0.00 C ATOM 225 O ASP A 15 -4.128 -1.725 -4.550 1.00 0.00 O ATOM 226 CB ASP A 15 -3.632 -0.164 -7.095 1.00 0.00 C ATOM 227 CG ASP A 15 -2.440 -0.038 -8.065 1.00 0.00 C ATOM 228 OD1 ASP A 15 -1.263 -0.194 -7.655 1.00 0.00 O ATOM 229 OD2 ASP A 15 -2.693 0.201 -9.269 1.00 0.00 O ATOM 0 H ASP A 15 -1.533 0.843 -6.159 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.302 0.814 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.938 -1.210 -7.073 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.465 0.403 -7.511 1.00 0.00 H new ATOM 234 N CYS A 16 -2.041 -1.025 -4.091 1.00 0.00 N ATOM 235 CA CYS A 16 -1.790 -1.973 -3.022 1.00 0.00 C ATOM 236 C CYS A 16 -2.345 -1.425 -1.681 1.00 0.00 C ATOM 237 O CYS A 16 -2.905 -0.331 -1.609 1.00 0.00 O ATOM 238 CB CYS A 16 -0.288 -2.300 -3.024 1.00 0.00 C ATOM 239 SG CYS A 16 -0.046 -3.978 -2.390 1.00 0.00 S ATOM 0 H CYS A 16 -1.227 -0.459 -4.333 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.319 -2.914 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.113 -2.218 -4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.254 -1.583 -2.407 1.00 0.00 H new ATOM 244 N THR A 17 -2.210 -2.195 -0.604 1.00 0.00 N ATOM 245 CA THR A 17 -2.536 -1.759 0.778 1.00 0.00 C ATOM 246 C THR A 17 -1.300 -1.181 1.507 1.00 0.00 C ATOM 247 O THR A 17 -1.393 -0.598 2.593 1.00 0.00 O ATOM 248 CB THR A 17 -3.274 -2.892 1.534 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.234 -2.754 2.936 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.772 -4.308 1.253 1.00 0.00 C ATOM 0 H THR A 17 -1.868 -3.155 -0.653 1.00 0.00 H new ATOM 0 HA THR A 17 -3.233 -0.922 0.741 1.00 0.00 H new ATOM 0 HB THR A 17 -4.284 -2.774 1.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.955 -2.158 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.356 -5.023 1.832 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.879 -4.528 0.191 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.722 -4.384 1.535 1.00 0.00 H new ATOM 258 N GLU A 18 -0.129 -1.293 0.875 1.00 0.00 N ATOM 259 CA GLU A 18 1.209 -1.037 1.410 1.00 0.00 C ATOM 260 C GLU A 18 1.898 0.127 0.656 1.00 0.00 C ATOM 261 O GLU A 18 1.630 0.325 -0.525 1.00 0.00 O ATOM 262 CB GLU A 18 2.017 -2.346 1.257 1.00 0.00 C ATOM 263 CG GLU A 18 1.426 -3.584 1.957 1.00 0.00 C ATOM 264 CD GLU A 18 1.398 -3.426 3.477 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.456 -3.557 4.134 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.334 -3.123 4.064 1.00 0.00 O ATOM 0 H GLU A 18 -0.090 -1.588 -0.101 1.00 0.00 H new ATOM 0 HA GLU A 18 1.150 -0.740 2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.118 -2.566 0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.022 -2.178 1.644 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.414 -3.757 1.592 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.014 -4.463 1.695 1.00 0.00 H new ATOM 273 N ARG A 19 2.823 0.867 1.303 1.00 0.00 N ATOM 274 CA ARG A 19 3.870 1.691 0.625 1.00 0.00 C ATOM 275 C ARG A 19 4.574 0.833 -0.424 1.00 0.00 C ATOM 276 O ARG A 19 5.302 -0.106 -0.021 1.00 0.00 O ATOM 277 CB ARG A 19 4.820 2.394 1.633 1.00 0.00 C ATOM 278 CG ARG A 19 5.719 1.571 2.569 1.00 0.00 C ATOM 279 CD ARG A 19 5.008 1.103 3.842 1.00 0.00 C ATOM 280 NE ARG A 19 5.473 -0.219 4.283 1.00 0.00 N ATOM 281 CZ ARG A 19 5.280 -0.744 5.472 1.00 0.00 C ATOM 282 NH1 ARG A 19 4.647 -0.118 6.419 1.00 0.00 N ATOM 283 NH2 ARG A 19 5.713 -1.937 5.731 1.00 0.00 N ATOM 284 OXT ARG A 19 4.384 1.118 -1.619 1.00 0.00 O ATOM 0 H ARG A 19 2.872 0.916 2.321 1.00 0.00 H new ATOM 0 HA ARG A 19 3.401 2.524 0.101 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.473 3.049 1.055 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.202 3.034 2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.092 0.700 2.029 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.587 2.170 2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.175 1.829 4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.933 1.067 3.664 1.00 0.00 H new ATOM 0 HE ARG A 19 5.992 -0.779 3.606 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.278 0.818 6.253 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.519 -0.563 7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.204 -2.469 5.012 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.563 -2.345 6.654 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.387 -3.056 0.853 1.00 0.00 O ATOM 300 C5' DT B 20 -9.791 -3.093 0.643 1.00 0.00 C ATOM 301 C4' DT B 20 -10.505 -1.881 1.266 1.00 0.00 C ATOM 302 O4' DT B 20 -10.306 -1.804 2.672 1.00 0.00 O ATOM 303 C3' DT B 20 -10.056 -0.529 0.689 1.00 0.00 C ATOM 304 O3' DT B 20 -11.128 0.178 0.085 1.00 0.00 O ATOM 305 C2' DT B 20 -9.613 0.274 1.900 1.00 0.00 C ATOM 306 C1' DT B 20 -10.410 -0.428 2.995 1.00 0.00 C ATOM 307 N1 DT B 20 -9.944 -0.105 4.369 1.00 0.00 N ATOM 308 C2 DT B 20 -10.778 0.684 5.175 1.00 0.00 C ATOM 309 O2 DT B 20 -11.827 1.187 4.782 1.00 0.00 O ATOM 310 N3 DT B 20 -10.343 0.949 6.451 1.00 0.00 N ATOM 311 C4 DT B 20 -9.132 0.566 6.982 1.00 0.00 C ATOM 312 O4 DT B 20 -8.867 0.873 8.143 1.00 0.00 O ATOM 313 C5 DT B 20 -8.272 -0.179 6.062 1.00 0.00 C ATOM 314 C7 DT B 20 -6.885 -0.605 6.497 1.00 0.00 C ATOM 315 C6 DT B 20 -8.697 -0.495 4.809 1.00 0.00 C ATOM 0 H5' DT B 20 -10.196 -4.010 1.070 1.00 0.00 H new ATOM 0 H5'' DT B 20 -9.996 -3.122 -0.427 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.554 -2.052 1.022 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.288 -0.679 -0.070 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.537 0.216 2.066 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.866 1.331 1.814 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.974 -3.844 0.443 1.00 0.00 H new ATOM 0 H1' DT B 20 -11.447 -0.093 3.019 1.00 0.00 H new ATOM 0 H3 DT B 20 -10.972 1.475 7.058 1.00 0.00 H new ATOM 0 H71 DT B 20 -6.493 0.113 7.217 1.00 0.00 H new ATOM 0 H72 DT B 20 -6.935 -1.591 6.959 1.00 0.00 H new ATOM 0 H73 DT B 20 -6.227 -0.644 5.629 1.00 0.00 H new ATOM 0 H6 DT B 20 -8.051 -1.058 4.152 1.00 0.00 H new ATOM 329 P DA B 21 -11.459 -0.043 -1.452 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.462 0.962 -1.847 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.728 -1.477 -1.676 1.00 0.00 O ATOM 332 O5' DA B 21 -10.075 0.347 -2.123 1.00 0.00 O ATOM 333 C5' DA B 21 -9.523 1.645 -1.949 1.00 0.00 C ATOM 334 C4' DA B 21 -8.013 1.608 -1.700 1.00 0.00 C ATOM 335 O4' DA B 21 -7.709 1.380 -0.337 1.00 0.00 O ATOM 336 C3' DA B 21 -7.208 0.557 -2.507 1.00 0.00 C ATOM 337 O3' DA B 21 -6.357 1.122 -3.509 1.00 0.00 O ATOM 338 C2' DA B 21 -6.468 -0.136 -1.351 1.00 0.00 C ATOM 339 C1' DA B 21 -6.370 0.943 -0.321 1.00 0.00 C ATOM 340 N9 DA B 21 -5.925 0.463 1.002 1.00 0.00 N ATOM 341 C8 DA B 21 -6.121 -0.763 1.565 1.00 0.00 C ATOM 342 N7 DA B 21 -5.666 -0.886 2.787 1.00 0.00 N ATOM 343 C5 DA B 21 -5.027 0.347 3.001 1.00 0.00 C ATOM 344 C6 DA B 21 -4.278 0.941 4.051 1.00 0.00 C ATOM 345 N6 DA B 21 -3.966 0.386 5.207 1.00 0.00 N ATOM 346 N1 DA B 21 -3.784 2.177 3.940 1.00 0.00 N ATOM 347 C2 DA B 21 -4.006 2.829 2.799 1.00 0.00 C ATOM 348 N3 DA B 21 -4.695 2.415 1.749 1.00 0.00 N ATOM 349 C4 DA B 21 -5.165 1.156 1.907 1.00 0.00 C ATOM 0 H5' DA B 21 -10.015 2.137 -1.110 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.728 2.246 -2.835 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.707 2.597 -2.040 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.808 -0.113 -3.123 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.019 -1.000 -0.979 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.484 -0.492 -1.657 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.625 1.711 -0.525 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.613 -1.571 1.044 1.00 0.00 H new ATOM 0 H61 DA B 21 -3.420 0.908 5.892 1.00 0.00 H new ATOM 0 H62 DA B 21 -4.271 -0.565 5.415 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.571 3.814 2.723 1.00 0.00 H new ATOM 361 P DC B 22 -6.924 2.162 -4.601 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.351 1.859 -4.839 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.078 2.249 -5.804 1.00 0.00 O ATOM 364 O5' DC B 22 -6.764 3.527 -3.787 1.00 0.00 O ATOM 365 C5' DC B 22 -7.625 4.650 -3.896 1.00 0.00 C ATOM 366 C4' DC B 22 -7.273 5.715 -2.830 1.00 0.00 C ATOM 367 O4' DC B 22 -8.029 5.518 -1.630 1.00 0.00 O ATOM 368 C3' DC B 22 -5.783 5.728 -2.419 1.00 0.00 C ATOM 369 O3' DC B 22 -5.279 7.061 -2.327 1.00 0.00 O ATOM 370 C2' DC B 22 -5.838 5.074 -1.042 1.00 0.00 C ATOM 371 C1' DC B 22 -7.151 5.655 -0.519 1.00 0.00 C ATOM 372 N1 DC B 22 -7.725 5.040 0.715 1.00 0.00 N ATOM 373 C2 DC B 22 -8.625 5.788 1.487 1.00 0.00 C ATOM 374 O2 DC B 22 -8.998 6.913 1.149 1.00 0.00 O ATOM 375 N3 DC B 22 -9.159 5.286 2.629 1.00 0.00 N ATOM 376 C4 DC B 22 -8.770 4.090 3.026 1.00 0.00 C ATOM 377 N4 DC B 22 -9.283 3.678 4.147 1.00 0.00 N ATOM 378 C5 DC B 22 -7.866 3.279 2.294 1.00 0.00 C ATOM 379 C6 DC B 22 -7.358 3.798 1.153 1.00 0.00 C ATOM 0 H5' DC B 22 -8.661 4.334 -3.773 1.00 0.00 H new ATOM 0 H5'' DC B 22 -7.541 5.084 -4.892 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.515 6.663 -3.311 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.127 5.225 -3.130 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.858 3.986 -1.099 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.986 5.345 -0.419 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.987 6.677 -0.177 1.00 0.00 H new ATOM 0 H41 DC B 22 -9.029 2.762 4.518 1.00 0.00 H new ATOM 0 H42 DC B 22 -9.939 4.270 4.656 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.595 2.290 2.633 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.650 3.221 0.577 1.00 0.00 H new ATOM 391 P DG B 23 -4.808 7.880 -3.624 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.028 9.308 -3.322 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.424 7.291 -4.834 1.00 0.00 O ATOM 394 O5' DG B 23 -3.231 7.654 -3.687 1.00 0.00 O ATOM 395 C5' DG B 23 -2.697 6.411 -4.107 1.00 0.00 C ATOM 396 C4' DG B 23 -1.502 5.945 -3.273 1.00 0.00 C ATOM 397 O4' DG B 23 -0.290 6.108 -3.993 1.00 0.00 O ATOM 398 C3' DG B 23 -1.211 6.624 -1.928 1.00 0.00 C ATOM 399 O3' DG B 23 -2.054 6.117 -0.890 1.00 0.00 O ATOM 400 C2' DG B 23 0.243 6.175 -1.734 1.00 0.00 C ATOM 401 C1' DG B 23 0.701 5.663 -3.097 1.00 0.00 C ATOM 402 N9 DG B 23 2.102 6.046 -3.395 1.00 0.00 N ATOM 403 C8 DG B 23 3.200 5.372 -2.932 1.00 0.00 C ATOM 404 N7 DG B 23 4.344 5.834 -3.349 1.00 0.00 N ATOM 405 C5 DG B 23 3.979 6.934 -4.130 1.00 0.00 C ATOM 406 C6 DG B 23 4.796 7.851 -4.877 1.00 0.00 C ATOM 407 O6 DG B 23 6.023 7.868 -5.020 1.00 0.00 O ATOM 408 N1 DG B 23 4.064 8.818 -5.522 1.00 0.00 N ATOM 409 C2 DG B 23 2.718 8.937 -5.446 1.00 0.00 C ATOM 410 N2 DG B 23 2.225 9.970 -6.075 1.00 0.00 N ATOM 411 N3 DG B 23 1.913 8.098 -4.788 1.00 0.00 N ATOM 412 C4 DG B 23 2.605 7.100 -4.145 1.00 0.00 C ATOM 0 H5' DG B 23 -2.392 6.490 -5.151 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.480 5.654 -4.060 1.00 0.00 H new ATOM 0 H4' DG B 23 -1.814 4.922 -3.064 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.378 7.701 -1.904 1.00 0.00 H new ATOM 0 H2' DG B 23 0.867 7.003 -1.397 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.314 5.393 -0.978 1.00 0.00 H new ATOM 0 H1' DG B 23 0.771 4.577 -3.163 1.00 0.00 H new ATOM 0 H8 DG B 23 3.123 4.521 -2.271 1.00 0.00 H new ATOM 0 H1 DG B 23 4.569 9.492 -6.097 1.00 0.00 H new ATOM 0 H21 DG B 23 1.219 10.137 -6.070 1.00 0.00 H new ATOM 0 H22 DG B 23 2.846 10.609 -6.571 1.00 0.00 H new ATOM 424 P DC B 24 -2.398 7.002 0.392 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.365 6.331 1.287 1.00 0.00 O ATOM 426 OP2 DC B 24 -2.740 8.350 -0.103 1.00 0.00 O ATOM 427 O5' DC B 24 -1.004 7.100 1.176 1.00 0.00 O ATOM 428 C5' DC B 24 -0.746 6.352 2.363 1.00 0.00 C ATOM 429 C4' DC B 24 0.738 6.078 2.658 1.00 0.00 C ATOM 430 O4' DC B 24 1.021 4.711 2.916 1.00 0.00 O ATOM 431 C3' DC B 24 1.715 6.503 1.564 1.00 0.00 C ATOM 432 O3' DC B 24 2.547 7.454 2.181 1.00 0.00 O ATOM 433 C2' DC B 24 2.411 5.209 1.154 1.00 0.00 C ATOM 434 C1' DC B 24 1.546 4.088 1.760 1.00 0.00 C ATOM 435 N1 DC B 24 0.489 3.464 0.897 1.00 0.00 N ATOM 436 C2 DC B 24 -0.750 3.076 1.434 1.00 0.00 C ATOM 437 O2 DC B 24 -0.929 2.925 2.644 1.00 0.00 O ATOM 438 N3 DC B 24 -1.798 2.832 0.628 1.00 0.00 N ATOM 439 C4 DC B 24 -1.607 2.814 -0.666 1.00 0.00 C ATOM 440 N4 DC B 24 -2.691 2.700 -1.369 1.00 0.00 N ATOM 441 C5 DC B 24 -0.311 2.913 -1.243 1.00 0.00 C ATOM 442 C6 DC B 24 0.726 3.180 -0.419 1.00 0.00 C ATOM 0 H5' DC B 24 -1.267 5.397 2.292 1.00 0.00 H new ATOM 0 H5'' DC B 24 -1.175 6.887 3.210 1.00 0.00 H new ATOM 0 H4' DC B 24 0.892 6.695 3.543 1.00 0.00 H new ATOM 0 H3' DC B 24 1.301 6.960 0.665 1.00 0.00 H new ATOM 0 H2' DC B 24 2.472 5.119 0.069 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.432 5.171 1.535 1.00 0.00 H new ATOM 0 H1' DC B 24 2.153 3.200 1.938 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.638 2.677 -2.387 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.596 2.633 -0.903 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.161 2.779 -2.304 1.00 0.00 H new ATOM 0 H6 DC B 24 1.737 3.169 -0.798 1.00 0.00 H new ATOM 454 P DC B 25 3.414 8.508 1.393 1.00 0.00 P ATOM 455 OP1 DC B 25 3.577 9.645 2.315 1.00 0.00 O ATOM 456 OP2 DC B 25 2.830 8.738 0.050 1.00 0.00 O ATOM 457 O5' DC B 25 4.785 7.732 1.253 1.00 0.00 O ATOM 458 C5' DC B 25 5.595 7.484 2.399 1.00 0.00 C ATOM 459 C4' DC B 25 6.980 6.964 2.003 1.00 0.00 C ATOM 460 O4' DC B 25 6.919 5.592 1.608 1.00 0.00 O ATOM 461 C3' DC B 25 7.544 7.771 0.816 1.00 0.00 C ATOM 462 O3' DC B 25 8.902 8.145 1.008 1.00 0.00 O ATOM 463 C2' DC B 25 7.367 6.779 -0.305 1.00 0.00 C ATOM 464 C1' DC B 25 7.697 5.502 0.436 1.00 0.00 C ATOM 465 N1 DC B 25 7.363 4.372 -0.445 1.00 0.00 N ATOM 466 C2 DC B 25 8.378 3.516 -0.875 1.00 0.00 C ATOM 467 O2 DC B 25 9.528 3.584 -0.438 1.00 0.00 O ATOM 468 N3 DC B 25 8.140 2.571 -1.807 1.00 0.00 N ATOM 469 C4 DC B 25 6.947 2.551 -2.363 1.00 0.00 C ATOM 470 N4 DC B 25 6.734 1.557 -3.160 1.00 0.00 N ATOM 471 C5 DC B 25 5.898 3.444 -2.018 1.00 0.00 C ATOM 472 C6 DC B 25 6.136 4.341 -1.041 1.00 0.00 C ATOM 0 H5' DC B 25 5.102 6.756 3.044 1.00 0.00 H new ATOM 0 H5'' DC B 25 5.701 8.402 2.977 1.00 0.00 H new ATOM 0 H4' DC B 25 7.624 7.072 2.876 1.00 0.00 H new ATOM 0 H3' DC B 25 7.052 8.729 0.648 1.00 0.00 H new ATOM 0 H2' DC B 25 6.354 6.779 -0.708 1.00 0.00 H new ATOM 0 H2'' DC B 25 8.043 6.965 -1.140 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.215 8.652 0.230 1.00 0.00 H new ATOM 0 H1' DC B 25 8.743 5.355 0.706 1.00 0.00 H new ATOM 0 H41 DC B 25 5.835 1.466 -3.633 1.00 0.00 H new ATOM 0 H42 DC B 25 7.465 0.863 -3.317 1.00 0.00 H new ATOM 0 H5 DC B 25 4.943 3.406 -2.521 1.00 0.00 H new ATOM 0 H6 DC B 25 5.363 5.029 -0.733 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.275 -5.418 -3.662 1.00 0.00 ZN