USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.202) USER MOD Single : A 8 LYS NZ :NH3+ -110:sc= 0.127 (180deg=-0.762) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -175:sc= 0 (180deg=-0.0404) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0314) USER MOD Single : A 16 CYS SG : rot 105:sc= -1.56! USER MOD Single : A 17 THR OG1 : rot 29:sc= 1.05 USER MOD Single : B 20 DT C7 :methyl -30:sc= -1.25 (180deg=-1.84!) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0466 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.729 -8.022 -13.325 1.00 0.00 N ATOM 2 CA LYS A 1 4.472 -7.422 -13.839 1.00 0.00 C ATOM 3 C LYS A 1 3.404 -7.195 -12.753 1.00 0.00 C ATOM 4 O LYS A 1 2.614 -6.258 -12.877 1.00 0.00 O ATOM 5 CB LYS A 1 3.936 -8.240 -15.032 1.00 0.00 C ATOM 6 CG LYS A 1 2.738 -7.595 -15.748 1.00 0.00 C ATOM 7 CD LYS A 1 2.262 -8.424 -16.953 1.00 0.00 C ATOM 8 CE LYS A 1 3.076 -8.200 -18.236 1.00 0.00 C ATOM 9 NZ LYS A 1 2.589 -7.015 -18.985 1.00 0.00 N ATOM 0 H1 LYS A 1 6.401 -8.146 -14.109 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.146 -7.394 -12.608 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.522 -8.947 -12.897 1.00 0.00 H new ATOM 0 HA LYS A 1 4.719 -6.421 -14.193 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.742 -8.383 -15.752 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.645 -9.229 -14.679 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.915 -7.479 -15.042 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.014 -6.595 -16.084 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.303 -9.481 -16.691 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.217 -8.186 -17.153 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.128 -8.066 -17.983 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.011 -9.085 -18.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.159 -6.890 -19.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.592 -7.155 -19.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.674 -6.168 -18.388 1.00 0.00 H new ATOM 25 N GLY A 2 3.295 -8.041 -11.724 1.00 0.00 N ATOM 26 CA GLY A 2 2.385 -7.859 -10.580 1.00 0.00 C ATOM 27 C GLY A 2 2.893 -6.865 -9.520 1.00 0.00 C ATOM 28 O GLY A 2 3.852 -6.135 -9.766 1.00 0.00 O ATOM 0 H GLY A 2 3.850 -8.894 -11.658 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.419 -7.516 -10.950 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.219 -8.826 -10.105 1.00 0.00 H new ATOM 32 N CYS A 3 2.266 -6.864 -8.335 1.00 0.00 N ATOM 33 CA CYS A 3 2.719 -6.105 -7.171 1.00 0.00 C ATOM 34 C CYS A 3 4.070 -6.610 -6.671 1.00 0.00 C ATOM 35 O CYS A 3 4.321 -7.816 -6.570 1.00 0.00 O ATOM 36 CB CYS A 3 1.624 -6.144 -6.099 1.00 0.00 C ATOM 37 SG CYS A 3 1.990 -5.239 -4.582 1.00 0.00 S ATOM 0 H CYS A 3 1.416 -7.401 -8.160 1.00 0.00 H new ATOM 0 HA CYS A 3 2.885 -5.063 -7.445 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.706 -5.743 -6.528 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.428 -7.185 -5.842 1.00 0.00 H new ATOM 42 N TRP A 4 4.931 -5.654 -6.342 1.00 0.00 N ATOM 43 CA TRP A 4 6.252 -5.884 -5.764 1.00 0.00 C ATOM 44 C TRP A 4 6.237 -5.752 -4.241 1.00 0.00 C ATOM 45 O TRP A 4 7.180 -6.191 -3.576 1.00 0.00 O ATOM 46 CB TRP A 4 7.238 -4.908 -6.413 1.00 0.00 C ATOM 47 CG TRP A 4 7.326 -4.990 -7.909 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.145 -6.108 -8.648 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.596 -3.927 -8.875 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.339 -5.825 -9.980 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.621 -4.495 -10.183 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.839 -2.540 -8.778 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.903 -3.743 -11.330 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.119 -1.770 -9.926 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.153 -2.368 -11.199 1.00 0.00 C ATOM 0 H TRP A 4 4.723 -4.664 -6.474 1.00 0.00 H new ATOM 0 HA TRP A 4 6.566 -6.907 -5.969 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.954 -3.892 -6.137 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.229 -5.087 -5.996 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.887 -7.079 -8.251 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.281 -6.518 -10.726 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.810 -2.061 -7.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.928 -4.214 -12.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.309 -0.711 -9.827 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.371 -1.771 -12.072 1.00 0.00 H new ATOM 66 N LYS A 5 5.180 -5.149 -3.684 1.00 0.00 N ATOM 67 CA LYS A 5 5.080 -4.810 -2.265 1.00 0.00 C ATOM 68 C LYS A 5 4.504 -5.976 -1.474 1.00 0.00 C ATOM 69 O LYS A 5 5.218 -6.574 -0.668 1.00 0.00 O ATOM 70 CB LYS A 5 4.265 -3.518 -2.065 1.00 0.00 C ATOM 71 CG LYS A 5 4.578 -2.368 -3.035 1.00 0.00 C ATOM 72 CD LYS A 5 6.054 -1.979 -3.148 1.00 0.00 C ATOM 73 CE LYS A 5 6.726 -1.592 -1.825 1.00 0.00 C ATOM 74 NZ LYS A 5 7.904 -2.418 -1.478 1.00 0.00 N ATOM 0 H LYS A 5 4.355 -4.879 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 5 6.082 -4.620 -1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.206 -3.763 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.428 -3.163 -1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.217 -2.644 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.013 -1.490 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.602 -2.814 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.142 -1.142 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.032 -0.547 -1.878 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.993 -1.669 -1.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.501 -1.904 -0.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.587 -3.313 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.453 -2.619 -2.338 1.00 0.00 H new ATOM 88 N CYS A 6 3.264 -6.342 -1.793 1.00 0.00 N ATOM 89 CA CYS A 6 2.517 -7.433 -1.177 1.00 0.00 C ATOM 90 C CYS A 6 2.658 -8.764 -1.936 1.00 0.00 C ATOM 91 O CYS A 6 2.588 -9.829 -1.321 1.00 0.00 O ATOM 92 CB CYS A 6 1.058 -6.988 -1.013 1.00 0.00 C ATOM 93 SG CYS A 6 0.169 -6.832 -2.589 1.00 0.00 S ATOM 0 H CYS A 6 2.731 -5.864 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 6 2.939 -7.643 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.536 -7.706 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.035 -6.029 -0.495 1.00 0.00 H new ATOM 98 N GLY A 7 2.893 -8.703 -3.252 1.00 0.00 N ATOM 99 CA GLY A 7 3.032 -9.866 -4.137 1.00 0.00 C ATOM 100 C GLY A 7 1.761 -10.237 -4.915 1.00 0.00 C ATOM 101 O GLY A 7 1.700 -11.321 -5.497 1.00 0.00 O ATOM 0 H GLY A 7 2.995 -7.816 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.833 -9.669 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.340 -10.725 -3.540 1.00 0.00 H new ATOM 105 N LYS A 8 0.744 -9.368 -4.915 1.00 0.00 N ATOM 106 CA LYS A 8 -0.555 -9.519 -5.600 1.00 0.00 C ATOM 107 C LYS A 8 -0.589 -8.907 -6.981 1.00 0.00 C ATOM 108 O LYS A 8 -0.485 -7.703 -7.175 1.00 0.00 O ATOM 109 CB LYS A 8 -1.622 -8.845 -4.725 1.00 0.00 C ATOM 110 CG LYS A 8 -1.905 -9.557 -3.386 1.00 0.00 C ATOM 111 CD LYS A 8 -2.973 -8.786 -2.598 1.00 0.00 C ATOM 112 CE LYS A 8 -3.010 -9.082 -1.093 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.900 -8.412 -0.379 1.00 0.00 N ATOM 0 H LYS A 8 0.804 -8.485 -4.407 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.738 -10.585 -5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.308 -7.822 -4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.551 -8.784 -5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.243 -10.577 -3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.988 -9.626 -2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.806 -7.718 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.951 -9.014 -3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.962 -8.750 -0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.950 -10.158 -0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.216 -9.125 -0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.427 -7.745 -1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.277 -7.895 0.441 1.00 0.00 H new ATOM 127 N GLU A 9 -0.801 -9.748 -7.976 1.00 0.00 N ATOM 128 CA GLU A 9 -0.934 -9.265 -9.337 1.00 0.00 C ATOM 129 C GLU A 9 -2.219 -8.441 -9.550 1.00 0.00 C ATOM 130 O GLU A 9 -3.135 -8.437 -8.722 1.00 0.00 O ATOM 131 CB GLU A 9 -0.804 -10.405 -10.338 1.00 0.00 C ATOM 132 CG GLU A 9 0.138 -11.568 -9.965 1.00 0.00 C ATOM 133 CD GLU A 9 0.266 -12.638 -11.064 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.165 -12.411 -12.221 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.807 -13.734 -10.779 1.00 0.00 O ATOM 0 H GLU A 9 -0.884 -10.759 -7.869 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.108 -8.577 -9.517 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.798 -10.818 -10.511 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.464 -9.986 -11.285 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.127 -11.166 -9.745 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.225 -12.039 -9.052 1.00 0.00 H new ATOM 142 N GLY A 10 -2.270 -7.714 -10.666 1.00 0.00 N ATOM 143 CA GLY A 10 -3.374 -6.812 -10.997 1.00 0.00 C ATOM 144 C GLY A 10 -3.188 -5.360 -10.510 1.00 0.00 C ATOM 145 O GLY A 10 -4.043 -4.507 -10.777 1.00 0.00 O ATOM 0 H GLY A 10 -1.537 -7.735 -11.375 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.507 -6.804 -12.079 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.293 -7.211 -10.566 1.00 0.00 H new ATOM 149 N HIS A 11 -2.089 -5.075 -9.799 1.00 0.00 N ATOM 150 CA HIS A 11 -1.653 -3.745 -9.350 1.00 0.00 C ATOM 151 C HIS A 11 -0.118 -3.648 -9.201 1.00 0.00 C ATOM 152 O HIS A 11 0.595 -4.541 -9.669 1.00 0.00 O ATOM 153 CB HIS A 11 -2.363 -3.386 -8.040 1.00 0.00 C ATOM 154 CG HIS A 11 -2.122 -4.267 -6.833 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.954 -5.226 -6.315 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.149 -4.069 -5.899 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.457 -5.612 -5.124 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.298 -4.972 -4.829 1.00 0.00 N ATOM 0 H HIS A 11 -1.443 -5.808 -9.505 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.931 -3.022 -10.118 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.076 -2.369 -7.773 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.435 -3.373 -8.235 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.802 -5.585 -6.755 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.371 -3.323 -5.970 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.925 -6.343 -4.481 1.00 0.00 H new ATOM 166 N GLN A 12 0.397 -2.572 -8.582 1.00 0.00 N ATOM 167 CA GLN A 12 1.823 -2.408 -8.272 1.00 0.00 C ATOM 168 C GLN A 12 2.109 -1.721 -6.929 1.00 0.00 C ATOM 169 O GLN A 12 2.720 -2.346 -6.073 1.00 0.00 O ATOM 170 CB GLN A 12 2.537 -1.708 -9.428 1.00 0.00 C ATOM 171 CG GLN A 12 3.973 -2.227 -9.596 1.00 0.00 C ATOM 172 CD GLN A 12 4.576 -1.652 -10.872 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.200 -0.599 -10.900 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.290 -2.268 -11.996 1.00 0.00 N ATOM 0 H GLN A 12 -0.175 -1.783 -8.280 1.00 0.00 H new ATOM 0 HA GLN A 12 2.226 -3.414 -8.154 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.980 -1.868 -10.352 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.556 -0.633 -9.249 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.577 -1.941 -8.735 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.975 -3.316 -9.639 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.770 -3.146 -11.979 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.588 -1.869 -12.886 1.00 0.00 H new ATOM 183 N MET A 13 1.685 -0.464 -6.732 1.00 0.00 N ATOM 184 CA MET A 13 1.887 0.299 -5.477 1.00 0.00 C ATOM 185 C MET A 13 0.696 1.226 -5.183 1.00 0.00 C ATOM 186 O MET A 13 0.159 1.246 -4.080 1.00 0.00 O ATOM 187 CB MET A 13 3.181 1.139 -5.547 1.00 0.00 C ATOM 188 CG MET A 13 4.437 0.335 -5.911 1.00 0.00 C ATOM 189 SD MET A 13 6.026 1.221 -5.817 1.00 0.00 S ATOM 190 CE MET A 13 5.764 2.537 -7.034 1.00 0.00 C ATOM 0 H MET A 13 1.184 0.065 -7.446 1.00 0.00 H new ATOM 0 HA MET A 13 1.971 -0.429 -4.670 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.046 1.932 -6.282 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.340 1.622 -4.583 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.490 -0.531 -5.252 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.317 -0.044 -6.926 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.684 3.110 -7.154 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.483 2.097 -7.991 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.968 3.197 -6.690 1.00 0.00 H new ATOM 200 N LYS A 14 0.217 1.936 -6.213 1.00 0.00 N ATOM 201 CA LYS A 14 -0.955 2.838 -6.214 1.00 0.00 C ATOM 202 C LYS A 14 -2.180 2.236 -5.538 1.00 0.00 C ATOM 203 O LYS A 14 -2.962 2.857 -4.823 1.00 0.00 O ATOM 204 CB LYS A 14 -1.392 3.091 -7.672 1.00 0.00 C ATOM 205 CG LYS A 14 -2.270 4.341 -7.886 1.00 0.00 C ATOM 206 CD LYS A 14 -3.765 3.959 -7.958 1.00 0.00 C ATOM 207 CE LYS A 14 -4.679 5.045 -8.531 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.441 5.261 -9.978 1.00 0.00 N ATOM 0 H LYS A 14 0.663 1.897 -7.130 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.640 3.735 -5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.500 3.183 -8.291 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.938 2.217 -8.028 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.110 5.047 -7.071 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.975 4.845 -8.806 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.867 3.060 -8.566 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.109 3.706 -6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.720 4.764 -8.372 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.515 5.979 -7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.146 5.929 -10.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.487 5.651 -10.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.523 4.355 -10.482 1.00 0.00 H new ATOM 222 N ASP A 15 -2.401 0.999 -5.932 1.00 0.00 N ATOM 223 CA ASP A 15 -3.585 0.216 -5.657 1.00 0.00 C ATOM 224 C ASP A 15 -3.337 -0.792 -4.540 1.00 0.00 C ATOM 225 O ASP A 15 -4.281 -1.469 -4.120 1.00 0.00 O ATOM 226 CB ASP A 15 -3.898 -0.543 -6.939 1.00 0.00 C ATOM 227 CG ASP A 15 -5.345 -0.469 -7.414 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.251 -0.233 -6.586 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.544 -0.627 -8.650 1.00 0.00 O ATOM 0 H ASP A 15 -1.717 0.484 -6.486 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.401 0.866 -5.342 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.255 -0.161 -7.732 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.636 -1.591 -6.792 1.00 0.00 H new ATOM 234 N CYS A 16 -2.070 -0.940 -4.138 1.00 0.00 N ATOM 235 CA CYS A 16 -1.663 -1.868 -3.115 1.00 0.00 C ATOM 236 C CYS A 16 -2.151 -1.374 -1.740 1.00 0.00 C ATOM 237 O CYS A 16 -2.495 -0.204 -1.546 1.00 0.00 O ATOM 238 CB CYS A 16 -0.150 -2.131 -3.211 1.00 0.00 C ATOM 239 SG CYS A 16 0.103 -3.686 -2.334 1.00 0.00 S ATOM 0 H CYS A 16 -1.297 -0.402 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.133 -2.840 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.174 -2.205 -4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.422 -1.322 -2.756 1.00 0.00 H new ATOM 0 HG CYS A 16 0.295 -4.642 -3.193 1.00 0.00 H new ATOM 244 N THR A 17 -2.203 -2.289 -0.781 1.00 0.00 N ATOM 245 CA THR A 17 -2.562 -1.989 0.610 1.00 0.00 C ATOM 246 C THR A 17 -1.335 -1.633 1.452 1.00 0.00 C ATOM 247 O THR A 17 -1.461 -1.307 2.634 1.00 0.00 O ATOM 248 CB THR A 17 -3.397 -3.133 1.197 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.888 -2.779 2.461 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.629 -4.437 1.355 1.00 0.00 C ATOM 0 H THR A 17 -1.995 -3.274 -0.943 1.00 0.00 H new ATOM 0 HA THR A 17 -3.186 -1.096 0.628 1.00 0.00 H new ATOM 0 HB THR A 17 -4.202 -3.296 0.480 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.007 -1.807 2.505 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.286 -5.198 1.776 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.269 -4.767 0.381 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.781 -4.281 2.022 1.00 0.00 H new ATOM 258 N GLU A 18 -0.140 -1.719 0.864 1.00 0.00 N ATOM 259 CA GLU A 18 1.128 -1.527 1.515 1.00 0.00 C ATOM 260 C GLU A 18 2.196 -1.008 0.539 1.00 0.00 C ATOM 261 O GLU A 18 2.500 -1.655 -0.454 1.00 0.00 O ATOM 262 CB GLU A 18 1.516 -2.861 2.171 1.00 0.00 C ATOM 263 CG GLU A 18 1.349 -4.161 1.359 1.00 0.00 C ATOM 264 CD GLU A 18 1.509 -5.406 2.245 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.656 -5.820 2.547 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.486 -5.987 2.684 1.00 0.00 O ATOM 0 H GLU A 18 -0.041 -1.936 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 18 1.052 -0.756 2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.562 -2.790 2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.929 -2.964 3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.366 -4.173 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.087 -4.187 0.557 1.00 0.00 H new ATOM 273 N ARG A 19 2.815 0.118 0.918 1.00 0.00 N ATOM 274 CA ARG A 19 4.096 0.649 0.420 1.00 0.00 C ATOM 275 C ARG A 19 4.312 0.792 -1.100 1.00 0.00 C ATOM 276 O ARG A 19 5.499 0.876 -1.466 1.00 0.00 O ATOM 277 CB ARG A 19 5.226 -0.038 1.217 1.00 0.00 C ATOM 278 CG ARG A 19 5.041 -1.461 1.755 1.00 0.00 C ATOM 279 CD ARG A 19 6.313 -1.888 2.483 1.00 0.00 C ATOM 280 NE ARG A 19 6.452 -1.178 3.760 1.00 0.00 N ATOM 281 CZ ARG A 19 7.565 -0.891 4.389 1.00 0.00 C ATOM 282 NH1 ARG A 19 8.741 -1.061 3.857 1.00 0.00 N ATOM 283 NH2 ARG A 19 7.483 -0.415 5.591 1.00 0.00 N ATOM 284 OXT ARG A 19 3.365 1.113 -1.841 1.00 0.00 O ATOM 0 H ARG A 19 2.408 0.725 1.629 1.00 0.00 H new ATOM 0 HA ARG A 19 4.092 1.721 0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.110 -0.047 0.580 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.454 0.602 2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.189 -1.499 2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.828 -2.148 0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.291 -2.963 2.661 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.181 -1.687 1.855 1.00 0.00 H new ATOM 0 HE ARG A 19 5.587 -0.875 4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.824 -1.432 2.911 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.580 -0.823 4.387 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.570 -0.273 6.022 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.332 -0.182 6.106 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -6.915 -3.018 4.531 1.00 0.00 O ATOM 300 C5' DT B 20 -8.236 -3.116 5.051 1.00 0.00 C ATOM 301 C4' DT B 20 -8.748 -1.807 5.681 1.00 0.00 C ATOM 302 O4' DT B 20 -7.985 -1.410 6.814 1.00 0.00 O ATOM 303 C3' DT B 20 -8.732 -0.609 4.719 1.00 0.00 C ATOM 304 O3' DT B 20 -10.042 -0.169 4.368 1.00 0.00 O ATOM 305 C2' DT B 20 -8.005 0.484 5.497 1.00 0.00 C ATOM 306 C1' DT B 20 -8.134 -0.006 6.937 1.00 0.00 C ATOM 307 N1 DT B 20 -7.147 0.590 7.883 1.00 0.00 N ATOM 308 C2 DT B 20 -7.600 1.533 8.816 1.00 0.00 C ATOM 309 O2 DT B 20 -8.712 2.053 8.767 1.00 0.00 O ATOM 310 N3 DT B 20 -6.714 1.933 9.788 1.00 0.00 N ATOM 311 C4 DT B 20 -5.387 1.573 9.856 1.00 0.00 C ATOM 312 O4 DT B 20 -4.687 2.046 10.756 1.00 0.00 O ATOM 313 C5 DT B 20 -4.948 0.665 8.793 1.00 0.00 C ATOM 314 C7 DT B 20 -3.500 0.223 8.729 1.00 0.00 C ATOM 315 C6 DT B 20 -5.826 0.210 7.856 1.00 0.00 C ATOM 0 H5' DT B 20 -8.265 -3.906 5.801 1.00 0.00 H new ATOM 0 H5'' DT B 20 -8.912 -3.413 4.249 1.00 0.00 H new ATOM 0 H4' DT B 20 -9.773 -2.051 5.959 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.252 -0.869 3.776 1.00 0.00 H new ATOM 0 H2' DT B 20 -6.963 0.578 5.191 1.00 0.00 H new ATOM 0 H2'' DT B 20 -8.468 1.461 5.356 1.00 0.00 H new ATOM 0 HO5' DT B 20 -6.650 -3.880 4.148 1.00 0.00 H new ATOM 0 H1' DT B 20 -9.084 0.295 7.379 1.00 0.00 H new ATOM 0 H3 DT B 20 -7.070 2.548 10.520 1.00 0.00 H new ATOM 0 H71 DT B 20 -2.862 1.007 9.137 1.00 0.00 H new ATOM 0 H72 DT B 20 -3.372 -0.689 9.311 1.00 0.00 H new ATOM 0 H73 DT B 20 -3.223 0.033 7.692 1.00 0.00 H new ATOM 0 H6 DT B 20 -5.480 -0.458 7.081 1.00 0.00 H new ATOM 329 P DA B 21 -10.740 -0.737 3.050 1.00 0.00 P ATOM 330 OP1 DA B 21 -11.957 0.052 2.766 1.00 0.00 O ATOM 331 OP2 DA B 21 -10.831 -2.206 3.122 1.00 0.00 O ATOM 332 O5' DA B 21 -9.648 -0.368 1.969 1.00 0.00 O ATOM 333 C5' DA B 21 -9.347 0.982 1.658 1.00 0.00 C ATOM 334 C4' DA B 21 -7.865 1.200 1.358 1.00 0.00 C ATOM 335 O4' DA B 21 -7.090 1.262 2.545 1.00 0.00 O ATOM 336 C3' DA B 21 -7.223 0.105 0.480 1.00 0.00 C ATOM 337 O3' DA B 21 -6.621 0.576 -0.723 1.00 0.00 O ATOM 338 C2' DA B 21 -6.169 -0.405 1.458 1.00 0.00 C ATOM 339 C1' DA B 21 -5.793 0.856 2.175 1.00 0.00 C ATOM 340 N9 DA B 21 -4.875 0.629 3.310 1.00 0.00 N ATOM 341 C8 DA B 21 -4.779 -0.491 4.079 1.00 0.00 C ATOM 342 N7 DA B 21 -3.867 -0.446 5.012 1.00 0.00 N ATOM 343 C5 DA B 21 -3.261 0.803 4.787 1.00 0.00 C ATOM 344 C6 DA B 21 -2.191 1.524 5.373 1.00 0.00 C ATOM 345 N6 DA B 21 -1.456 1.106 6.384 1.00 0.00 N ATOM 346 N1 DA B 21 -1.836 2.722 4.912 1.00 0.00 N ATOM 347 C2 DA B 21 -2.492 3.200 3.864 1.00 0.00 C ATOM 348 N3 DA B 21 -3.517 2.660 3.213 1.00 0.00 N ATOM 349 C4 DA B 21 -3.853 1.448 3.734 1.00 0.00 C ATOM 0 H5' DA B 21 -9.642 1.618 2.493 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.938 1.293 0.796 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.856 2.145 0.815 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.942 -0.622 0.103 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.569 -1.159 2.136 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.318 -0.855 0.947 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.223 1.588 1.603 1.00 0.00 H new ATOM 0 H8 DA B 21 -5.411 -1.353 3.928 1.00 0.00 H new ATOM 0 H61 DA B 21 -0.703 1.692 6.744 1.00 0.00 H new ATOM 0 H62 DA B 21 -1.640 0.196 6.807 1.00 0.00 H new ATOM 0 H2 DA B 21 -2.148 4.153 3.490 1.00 0.00 H new ATOM 361 P DC B 22 -7.462 1.368 -1.843 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.859 0.881 -1.802 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.718 1.291 -3.119 1.00 0.00 O ATOM 364 O5' DC B 22 -7.371 2.837 -1.234 1.00 0.00 O ATOM 365 C5' DC B 22 -7.762 4.031 -1.886 1.00 0.00 C ATOM 366 C4' DC B 22 -7.228 5.211 -1.046 1.00 0.00 C ATOM 367 O4' DC B 22 -7.743 5.188 0.287 1.00 0.00 O ATOM 368 C3' DC B 22 -5.694 5.160 -0.930 1.00 0.00 C ATOM 369 O3' DC B 22 -5.105 6.456 -1.083 1.00 0.00 O ATOM 370 C2' DC B 22 -5.494 4.683 0.508 1.00 0.00 C ATOM 371 C1' DC B 22 -6.654 5.416 1.177 1.00 0.00 C ATOM 372 N1 DC B 22 -6.998 5.016 2.572 1.00 0.00 N ATOM 373 C2 DC B 22 -7.844 5.851 3.311 1.00 0.00 C ATOM 374 O2 DC B 22 -8.360 6.845 2.798 1.00 0.00 O ATOM 375 N3 DC B 22 -8.162 5.566 4.602 1.00 0.00 N ATOM 376 C4 DC B 22 -7.632 4.488 5.148 1.00 0.00 C ATOM 377 N4 DC B 22 -8.000 4.238 6.365 1.00 0.00 N ATOM 378 C5 DC B 22 -6.750 3.615 4.463 1.00 0.00 C ATOM 379 C6 DC B 22 -6.455 3.917 3.180 1.00 0.00 C ATOM 0 H5' DC B 22 -8.847 4.083 -1.974 1.00 0.00 H new ATOM 0 H5'' DC B 22 -7.358 4.066 -2.898 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.551 6.115 -1.562 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.237 4.530 -1.693 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.570 3.600 0.605 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.525 4.972 0.915 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.383 6.462 1.324 1.00 0.00 H new ATOM 0 H41 DC B 22 -7.631 3.421 6.852 1.00 0.00 H new ATOM 0 H42 DC B 22 -8.659 4.858 6.836 1.00 0.00 H new ATOM 0 H5 DC B 22 -6.331 2.745 4.947 1.00 0.00 H new ATOM 0 H6 DC B 22 -5.780 3.281 2.626 1.00 0.00 H new ATOM 391 P DG B 23 -4.936 7.194 -2.501 1.00 0.00 P ATOM 392 OP1 DG B 23 -4.870 8.630 -2.170 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.942 6.722 -3.478 1.00 0.00 O ATOM 394 O5' DG B 23 -3.491 6.779 -3.020 1.00 0.00 O ATOM 395 C5' DG B 23 -3.188 5.440 -3.376 1.00 0.00 C ATOM 396 C4' DG B 23 -1.881 4.931 -2.749 1.00 0.00 C ATOM 397 O4' DG B 23 -0.896 4.807 -3.747 1.00 0.00 O ATOM 398 C3' DG B 23 -1.188 5.833 -1.731 1.00 0.00 C ATOM 399 O3' DG B 23 -1.719 5.670 -0.416 1.00 0.00 O ATOM 400 C2' DG B 23 0.249 5.315 -1.844 1.00 0.00 C ATOM 401 C1' DG B 23 0.315 4.466 -3.107 1.00 0.00 C ATOM 402 N9 DG B 23 1.546 4.720 -3.916 1.00 0.00 N ATOM 403 C8 DG B 23 2.821 4.242 -3.678 1.00 0.00 C ATOM 404 N7 DG B 23 3.691 4.589 -4.594 1.00 0.00 N ATOM 405 C5 DG B 23 2.950 5.350 -5.510 1.00 0.00 C ATOM 406 C6 DG B 23 3.322 5.994 -6.750 1.00 0.00 C ATOM 407 O6 DG B 23 4.400 6.006 -7.350 1.00 0.00 O ATOM 408 N1 DG B 23 2.297 6.696 -7.342 1.00 0.00 N ATOM 409 C2 DG B 23 1.051 6.770 -6.830 1.00 0.00 C ATOM 410 N2 DG B 23 0.195 7.498 -7.492 1.00 0.00 N ATOM 411 N3 DG B 23 0.650 6.182 -5.709 1.00 0.00 N ATOM 412 C4 DG B 23 1.643 5.471 -5.080 1.00 0.00 C ATOM 0 H5' DG B 23 -3.116 5.366 -4.461 1.00 0.00 H new ATOM 0 H5'' DG B 23 -4.009 4.793 -3.066 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.213 4.017 -2.256 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.303 6.901 -1.916 1.00 0.00 H new ATOM 0 H2' DG B 23 0.955 6.144 -1.898 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.517 4.725 -0.968 1.00 0.00 H new ATOM 0 H1' DG B 23 0.401 3.395 -2.924 1.00 0.00 H new ATOM 0 H8 DG B 23 3.076 3.640 -2.819 1.00 0.00 H new ATOM 0 H1 DG B 23 2.490 7.187 -8.215 1.00 0.00 H new ATOM 0 H21 DG B 23 -0.763 7.592 -7.154 1.00 0.00 H new ATOM 0 H22 DG B 23 0.483 7.973 -8.347 1.00 0.00 H new ATOM 424 P DC B 24 -1.283 6.647 0.768 1.00 0.00 P ATOM 425 OP1 DC B 24 -2.034 6.310 1.995 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.421 8.013 0.226 1.00 0.00 O ATOM 427 O5' DC B 24 0.261 6.335 0.987 1.00 0.00 O ATOM 428 C5' DC B 24 1.080 7.141 1.814 1.00 0.00 C ATOM 429 C4' DC B 24 2.558 6.753 1.706 1.00 0.00 C ATOM 430 O4' DC B 24 2.750 5.451 2.241 1.00 0.00 O ATOM 431 C3' DC B 24 3.094 6.765 0.272 1.00 0.00 C ATOM 432 O3' DC B 24 4.257 7.550 -0.017 1.00 0.00 O ATOM 433 C2' DC B 24 3.326 5.298 -0.042 1.00 0.00 C ATOM 434 C1' DC B 24 2.989 4.486 1.224 1.00 0.00 C ATOM 435 N1 DC B 24 1.869 3.500 1.047 1.00 0.00 N ATOM 436 C2 DC B 24 1.022 3.144 2.108 1.00 0.00 C ATOM 437 O2 DC B 24 1.338 3.304 3.291 1.00 0.00 O ATOM 438 N3 DC B 24 -0.138 2.494 1.860 1.00 0.00 N ATOM 439 C4 DC B 24 -0.392 2.093 0.631 1.00 0.00 C ATOM 440 N4 DC B 24 -1.555 1.535 0.485 1.00 0.00 N ATOM 441 C5 DC B 24 0.559 2.177 -0.423 1.00 0.00 C ATOM 442 C6 DC B 24 1.697 2.852 -0.148 1.00 0.00 C ATOM 0 H5' DC B 24 0.755 7.046 2.850 1.00 0.00 H new ATOM 0 H5'' DC B 24 0.958 8.188 1.536 1.00 0.00 H new ATOM 0 H4' DC B 24 3.109 7.506 2.269 1.00 0.00 H new ATOM 0 H3' DC B 24 2.362 7.272 -0.357 1.00 0.00 H new ATOM 0 H2' DC B 24 2.700 4.982 -0.876 1.00 0.00 H new ATOM 0 H2'' DC B 24 4.361 5.130 -0.339 1.00 0.00 H new ATOM 0 H1' DC B 24 3.818 3.831 1.491 1.00 0.00 H new ATOM 0 H41 DC B 24 -1.844 1.191 -0.431 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.179 1.440 1.286 1.00 0.00 H new ATOM 0 H5 DC B 24 0.382 1.727 -1.389 1.00 0.00 H new ATOM 0 H6 DC B 24 2.486 2.881 -0.885 1.00 0.00 H new ATOM 454 P DC B 25 5.681 7.497 0.739 1.00 0.00 P ATOM 455 OP1 DC B 25 5.597 8.351 1.944 1.00 0.00 O ATOM 456 OP2 DC B 25 6.689 7.859 -0.277 1.00 0.00 O ATOM 457 O5' DC B 25 6.072 6.030 1.184 1.00 0.00 O ATOM 458 C5' DC B 25 5.979 5.591 2.526 1.00 0.00 C ATOM 459 C4' DC B 25 6.498 4.164 2.653 1.00 0.00 C ATOM 460 O4' DC B 25 6.080 3.281 1.606 1.00 0.00 O ATOM 461 C3' DC B 25 8.016 4.134 2.627 1.00 0.00 C ATOM 462 O3' DC B 25 8.614 4.412 3.881 1.00 0.00 O ATOM 463 C2' DC B 25 8.171 2.688 2.208 1.00 0.00 C ATOM 464 C1' DC B 25 7.216 2.597 1.052 1.00 0.00 C ATOM 465 N1 DC B 25 7.618 3.106 -0.283 1.00 0.00 N ATOM 466 C2 DC B 25 8.807 2.694 -0.913 1.00 0.00 C ATOM 467 O2 DC B 25 9.714 2.104 -0.324 1.00 0.00 O ATOM 468 N3 DC B 25 9.020 2.915 -2.237 1.00 0.00 N ATOM 469 C4 DC B 25 8.008 3.398 -2.940 1.00 0.00 C ATOM 470 N4 DC B 25 8.225 3.625 -4.200 1.00 0.00 N ATOM 471 C5 DC B 25 6.739 3.721 -2.388 1.00 0.00 C ATOM 472 C6 DC B 25 6.598 3.558 -1.064 1.00 0.00 C ATOM 0 H5' DC B 25 4.943 5.639 2.861 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.554 6.253 3.173 1.00 0.00 H new ATOM 0 H4' DC B 25 6.080 3.822 3.600 1.00 0.00 H new ATOM 0 H3' DC B 25 8.496 4.881 1.995 1.00 0.00 H new ATOM 0 H2' DC B 25 9.194 2.456 1.912 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.907 1.999 3.011 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.589 4.375 3.794 1.00 0.00 H new ATOM 0 H1' DC B 25 7.079 1.559 0.750 1.00 0.00 H new ATOM 0 H41 DC B 25 7.479 3.997 -4.787 1.00 0.00 H new ATOM 0 H42 DC B 25 9.142 3.431 -4.603 1.00 0.00 H new ATOM 0 H5 DC B 25 5.928 4.080 -3.004 1.00 0.00 H new ATOM 0 H6 DC B 25 5.649 3.792 -0.605 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.312 -5.142 -3.580 1.00 0.00 ZN