USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 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 Set 1.1: A 12 GLN : amide:sc= 0.0173 X(o=0.021,f=0) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -120:sc= 0.00404 (180deg=-0.0326) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 165:sc= -0.0406 (180deg=-0.253) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.766 (180deg=-1.41) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -52:sc= 0.316 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 20 DT O5' : rot 35:sc= 0.00513 USER MOD Single : B 25 DC O3' : rot -163:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.769 -9.623 5.435 1.00 0.00 N ATOM 2 CA LYS A 1 -5.925 -10.825 5.280 1.00 0.00 C ATOM 3 C LYS A 1 -4.689 -10.538 4.421 1.00 0.00 C ATOM 4 O LYS A 1 -4.809 -10.017 3.315 1.00 0.00 O ATOM 5 CB LYS A 1 -6.753 -12.035 4.811 1.00 0.00 C ATOM 6 CG LYS A 1 -7.444 -11.866 3.447 1.00 0.00 C ATOM 7 CD LYS A 1 -8.180 -13.162 3.061 1.00 0.00 C ATOM 8 CE LYS A 1 -8.697 -13.155 1.616 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.584 -13.043 0.642 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.596 -9.853 6.022 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.218 -8.869 5.893 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.087 -9.299 4.499 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.535 -11.102 6.259 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.099 -12.906 4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.514 -12.248 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.150 -11.037 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.705 -11.618 2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.507 -14.009 3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.020 -13.312 3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.259 -14.069 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.387 -12.322 1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.927 -13.293 -0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.226 -12.067 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.817 -13.691 0.915 1.00 0.00 H new ATOM 25 N GLY A 2 -3.488 -10.833 4.924 1.00 0.00 N ATOM 26 CA GLY A 2 -2.222 -10.498 4.260 1.00 0.00 C ATOM 27 C GLY A 2 -1.926 -8.992 4.322 1.00 0.00 C ATOM 28 O GLY A 2 -1.846 -8.400 5.406 1.00 0.00 O ATOM 0 H GLY A 2 -3.364 -11.317 5.813 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.408 -11.048 4.732 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.262 -10.818 3.219 1.00 0.00 H new ATOM 32 N CYS A 3 -1.773 -8.377 3.148 1.00 0.00 N ATOM 33 CA CYS A 3 -1.737 -6.934 2.964 1.00 0.00 C ATOM 34 C CYS A 3 -3.089 -6.287 3.319 1.00 0.00 C ATOM 35 O CYS A 3 -4.118 -6.921 3.577 1.00 0.00 O ATOM 36 CB CYS A 3 -1.352 -6.600 1.512 1.00 0.00 C ATOM 37 SG CYS A 3 -0.673 -4.909 1.344 1.00 0.00 S ATOM 0 H CYS A 3 -1.668 -8.891 2.273 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.986 -6.526 3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.615 -7.322 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.229 -6.702 0.873 1.00 0.00 H new ATOM 42 N TRP A 4 -3.052 -4.972 3.253 1.00 0.00 N ATOM 43 CA TRP A 4 -4.121 -4.028 3.500 1.00 0.00 C ATOM 44 C TRP A 4 -4.849 -3.658 2.199 1.00 0.00 C ATOM 45 O TRP A 4 -6.050 -3.902 2.057 1.00 0.00 O ATOM 46 CB TRP A 4 -3.424 -2.841 4.161 1.00 0.00 C ATOM 47 CG TRP A 4 -4.037 -1.511 4.008 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.280 -1.121 4.351 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.374 -0.357 3.456 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.424 0.214 4.033 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.286 0.728 3.448 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.068 -0.133 2.988 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.920 1.977 2.944 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.715 1.105 2.453 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.634 2.168 2.420 1.00 0.00 C ATOM 0 H TRP A 4 -2.188 -4.492 3.000 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.909 -4.428 4.139 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.343 -3.052 5.227 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.408 -2.788 3.769 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.037 -1.748 4.799 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.270 0.755 4.209 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.334 -0.924 3.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.626 2.794 2.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.720 1.249 2.058 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.353 3.121 1.996 1.00 0.00 H new ATOM 66 N LYS A 5 -4.105 -3.133 1.213 1.00 0.00 N ATOM 67 CA LYS A 5 -4.638 -2.728 -0.098 1.00 0.00 C ATOM 68 C LYS A 5 -4.451 -3.781 -1.191 1.00 0.00 C ATOM 69 O LYS A 5 -5.273 -3.847 -2.103 1.00 0.00 O ATOM 70 CB LYS A 5 -4.059 -1.353 -0.487 1.00 0.00 C ATOM 71 CG LYS A 5 -2.598 -1.375 -0.957 1.00 0.00 C ATOM 72 CD LYS A 5 -2.421 -1.527 -2.479 1.00 0.00 C ATOM 73 CE LYS A 5 -2.866 -0.247 -3.196 1.00 0.00 C ATOM 74 NZ LYS A 5 -2.354 -0.158 -4.583 1.00 0.00 N ATOM 0 H LYS A 5 -3.101 -2.975 1.305 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.720 -2.638 -0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.674 -0.928 -1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.139 -0.686 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.112 -0.453 -0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.082 -2.196 -0.460 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.377 -1.738 -2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.005 -2.375 -2.837 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.955 -0.205 -3.212 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.522 0.619 -2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.685 0.726 -5.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.314 -0.170 -4.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.703 -0.968 -5.134 1.00 0.00 H new ATOM 88 N CYS A 6 -3.383 -4.587 -1.111 1.00 0.00 N ATOM 89 CA CYS A 6 -3.000 -5.535 -2.160 1.00 0.00 C ATOM 90 C CYS A 6 -3.918 -6.778 -2.135 1.00 0.00 C ATOM 91 O CYS A 6 -4.559 -7.131 -3.123 1.00 0.00 O ATOM 92 CB CYS A 6 -1.512 -5.915 -2.000 1.00 0.00 C ATOM 93 SG CYS A 6 -0.402 -4.495 -1.752 1.00 0.00 S ATOM 0 H CYS A 6 -2.756 -4.597 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.126 -5.065 -3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.411 -6.593 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.191 -6.462 -2.886 1.00 0.00 H new ATOM 98 N GLY A 7 -4.002 -7.400 -0.958 1.00 0.00 N ATOM 99 CA GLY A 7 -4.842 -8.549 -0.623 1.00 0.00 C ATOM 100 C GLY A 7 -4.147 -9.907 -0.679 1.00 0.00 C ATOM 101 O GLY A 7 -4.733 -10.897 -1.116 1.00 0.00 O ATOM 0 H GLY A 7 -3.447 -7.093 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.241 -8.405 0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.692 -8.567 -1.305 1.00 0.00 H new ATOM 105 N LYS A 8 -2.863 -9.934 -0.312 1.00 0.00 N ATOM 106 CA LYS A 8 -1.937 -11.068 -0.481 1.00 0.00 C ATOM 107 C LYS A 8 -0.937 -11.068 0.674 1.00 0.00 C ATOM 108 O LYS A 8 -0.639 -9.999 1.200 1.00 0.00 O ATOM 109 CB LYS A 8 -1.155 -10.913 -1.801 1.00 0.00 C ATOM 110 CG LYS A 8 -1.942 -10.361 -3.011 1.00 0.00 C ATOM 111 CD LYS A 8 -1.078 -10.129 -4.257 1.00 0.00 C ATOM 112 CE LYS A 8 -0.314 -8.797 -4.291 1.00 0.00 C ATOM 113 NZ LYS A 8 0.635 -8.636 -3.175 1.00 0.00 N ATOM 0 H LYS A 8 -2.416 -9.132 0.132 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.507 -11.997 -0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.305 -10.255 -1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.750 -11.888 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.743 -11.057 -3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.414 -9.420 -2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.358 -10.943 -4.336 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.718 -10.184 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.229 -8.722 -5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.030 -7.976 -4.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.361 -7.938 -3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.125 -8.307 -2.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.089 -9.549 -2.971 1.00 0.00 H new ATOM 127 N GLU A 9 -0.335 -12.200 1.026 1.00 0.00 N ATOM 128 CA GLU A 9 0.701 -12.275 2.076 1.00 0.00 C ATOM 129 C GLU A 9 2.094 -11.763 1.626 1.00 0.00 C ATOM 130 O GLU A 9 3.109 -12.461 1.729 1.00 0.00 O ATOM 131 CB GLU A 9 0.767 -13.695 2.641 1.00 0.00 C ATOM 132 CG GLU A 9 -0.498 -14.111 3.396 1.00 0.00 C ATOM 133 CD GLU A 9 -0.260 -15.369 4.239 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.438 -16.302 3.764 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.764 -15.440 5.388 1.00 0.00 O ATOM 0 H GLU A 9 -0.546 -13.100 0.595 1.00 0.00 H new ATOM 0 HA GLU A 9 0.400 -11.589 2.868 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.940 -14.395 1.824 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.623 -13.771 3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.823 -13.295 4.042 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.304 -14.295 2.685 1.00 0.00 H new ATOM 142 N GLY A 10 2.153 -10.563 1.048 1.00 0.00 N ATOM 143 CA GLY A 10 3.396 -9.913 0.626 1.00 0.00 C ATOM 144 C GLY A 10 4.024 -9.062 1.730 1.00 0.00 C ATOM 145 O GLY A 10 5.237 -9.092 1.913 1.00 0.00 O ATOM 0 H GLY A 10 1.322 -10.004 0.856 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.109 -10.674 0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.195 -9.284 -0.241 1.00 0.00 H new ATOM 149 N HIS A 11 3.212 -8.310 2.477 1.00 0.00 N ATOM 150 CA HIS A 11 3.660 -7.382 3.520 1.00 0.00 C ATOM 151 C HIS A 11 2.470 -6.866 4.355 1.00 0.00 C ATOM 152 O HIS A 11 1.353 -7.374 4.241 1.00 0.00 O ATOM 153 CB HIS A 11 4.425 -6.214 2.854 1.00 0.00 C ATOM 154 CG HIS A 11 3.732 -5.613 1.660 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.246 -5.525 0.394 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.510 -5.009 1.637 1.00 0.00 C ATOM 157 CE1 HIS A 11 3.338 -4.913 -0.379 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.208 -4.647 0.312 1.00 0.00 N ATOM 0 H HIS A 11 2.198 -8.330 2.371 1.00 0.00 H new ATOM 0 HA HIS A 11 4.326 -7.904 4.207 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.586 -5.432 3.596 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.409 -6.569 2.546 1.00 0.00 H new ATOM 0 HD1 HIS A 11 5.159 -5.865 0.092 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.878 -4.837 2.495 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.490 -4.665 -1.419 1.00 0.00 H new ATOM 166 N GLN A 12 2.718 -5.838 5.167 1.00 0.00 N ATOM 167 CA GLN A 12 1.760 -5.014 5.905 1.00 0.00 C ATOM 168 C GLN A 12 1.864 -3.545 5.491 1.00 0.00 C ATOM 169 O GLN A 12 2.730 -3.159 4.708 1.00 0.00 O ATOM 170 CB GLN A 12 2.027 -5.231 7.404 1.00 0.00 C ATOM 171 CG GLN A 12 0.746 -5.200 8.247 1.00 0.00 C ATOM 172 CD GLN A 12 1.030 -5.072 9.735 1.00 0.00 C ATOM 173 OE1 GLN A 12 0.742 -4.051 10.341 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.589 -6.065 10.390 1.00 0.00 N ATOM 0 H GLN A 12 3.676 -5.535 5.340 1.00 0.00 H new ATOM 0 HA GLN A 12 0.735 -5.307 5.677 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.526 -6.190 7.544 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.711 -4.461 7.762 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.124 -4.364 7.926 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.174 -6.110 8.067 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.836 -6.925 9.900 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.776 -5.976 11.389 1.00 0.00 H new ATOM 183 N MET A 13 0.963 -2.708 6.008 1.00 0.00 N ATOM 184 CA MET A 13 0.764 -1.315 5.589 1.00 0.00 C ATOM 185 C MET A 13 2.045 -0.493 5.597 1.00 0.00 C ATOM 186 O MET A 13 2.242 0.284 4.671 1.00 0.00 O ATOM 187 CB MET A 13 -0.261 -0.656 6.518 1.00 0.00 C ATOM 188 CG MET A 13 -1.585 -1.412 6.623 1.00 0.00 C ATOM 189 SD MET A 13 -2.213 -1.686 8.304 1.00 0.00 S ATOM 190 CE MET A 13 -2.710 0.003 8.747 1.00 0.00 C ATOM 0 H MET A 13 0.329 -2.989 6.756 1.00 0.00 H new ATOM 0 HA MET A 13 0.410 -1.340 4.558 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.173 -0.565 7.514 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.460 0.355 6.163 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.340 -0.863 6.059 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.467 -2.381 6.138 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.119 0.009 9.757 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.842 0.661 8.704 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.467 0.355 8.047 1.00 0.00 H new ATOM 200 N LYS A 14 2.908 -0.706 6.592 1.00 0.00 N ATOM 201 CA LYS A 14 4.196 -0.020 6.768 1.00 0.00 C ATOM 202 C LYS A 14 5.230 -0.339 5.689 1.00 0.00 C ATOM 203 O LYS A 14 6.170 0.428 5.510 1.00 0.00 O ATOM 204 CB LYS A 14 4.741 -0.399 8.147 1.00 0.00 C ATOM 205 CG LYS A 14 4.223 0.565 9.228 1.00 0.00 C ATOM 206 CD LYS A 14 4.212 -0.085 10.621 1.00 0.00 C ATOM 207 CE LYS A 14 2.805 -0.292 11.209 1.00 0.00 C ATOM 208 NZ LYS A 14 1.905 -1.077 10.333 1.00 0.00 N ATOM 0 H LYS A 14 2.724 -1.388 7.328 1.00 0.00 H new ATOM 0 HA LYS A 14 4.014 1.051 6.681 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.444 -1.419 8.392 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.831 -0.380 8.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.849 1.457 9.249 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.215 0.890 8.971 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.715 -1.050 10.563 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.791 0.536 11.304 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.893 -0.797 12.171 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.354 0.682 11.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.074 -0.503 10.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.412 -1.345 9.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.597 -1.936 10.832 1.00 0.00 H new ATOM 222 N ASP A 15 5.057 -1.456 4.993 1.00 0.00 N ATOM 223 CA ASP A 15 5.868 -1.836 3.832 1.00 0.00 C ATOM 224 C ASP A 15 5.130 -1.570 2.509 1.00 0.00 C ATOM 225 O ASP A 15 5.770 -1.335 1.483 1.00 0.00 O ATOM 226 CB ASP A 15 6.202 -3.322 3.970 1.00 0.00 C ATOM 227 CG ASP A 15 7.550 -3.622 4.620 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.585 -3.060 4.183 1.00 0.00 O ATOM 229 OD2 ASP A 15 7.591 -4.495 5.520 1.00 0.00 O ATOM 0 H ASP A 15 4.336 -2.140 5.221 1.00 0.00 H new ATOM 0 HA ASP A 15 6.776 -1.234 3.808 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.418 -3.802 4.556 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.184 -3.777 2.980 1.00 0.00 H new ATOM 234 N CYS A 16 3.793 -1.604 2.540 1.00 0.00 N ATOM 235 CA CYS A 16 2.921 -1.350 1.410 1.00 0.00 C ATOM 236 C CYS A 16 2.888 0.152 1.069 1.00 0.00 C ATOM 237 O CYS A 16 3.507 0.609 0.113 1.00 0.00 O ATOM 238 CB CYS A 16 1.535 -1.923 1.720 1.00 0.00 C ATOM 239 SG CYS A 16 0.571 -2.055 0.198 1.00 0.00 S ATOM 0 H CYS A 16 3.277 -1.819 3.393 1.00 0.00 H new ATOM 0 HA CYS A 16 3.302 -1.849 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.633 -2.904 2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.018 -1.282 2.434 1.00 0.00 H new ATOM 244 N THR A 17 2.178 0.906 1.909 1.00 0.00 N ATOM 245 CA THR A 17 1.769 2.316 1.792 1.00 0.00 C ATOM 246 C THR A 17 0.937 2.690 0.558 1.00 0.00 C ATOM 247 O THR A 17 0.549 3.842 0.427 1.00 0.00 O ATOM 248 CB THR A 17 2.896 3.331 2.085 1.00 0.00 C ATOM 249 OG1 THR A 17 3.565 3.764 0.938 1.00 0.00 O ATOM 250 CG2 THR A 17 3.970 2.806 3.028 1.00 0.00 C ATOM 0 H THR A 17 1.836 0.506 2.783 1.00 0.00 H new ATOM 0 HA THR A 17 1.056 2.403 2.612 1.00 0.00 H new ATOM 0 HB THR A 17 2.355 4.154 2.551 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.863 2.987 0.420 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.725 3.576 3.184 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.518 2.542 3.984 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.437 1.923 2.592 1.00 0.00 H new ATOM 258 N GLU A 18 0.576 1.763 -0.338 1.00 0.00 N ATOM 259 CA GLU A 18 0.202 2.126 -1.722 1.00 0.00 C ATOM 260 C GLU A 18 -1.244 2.656 -1.956 1.00 0.00 C ATOM 261 O GLU A 18 -1.674 2.745 -3.110 1.00 0.00 O ATOM 262 CB GLU A 18 0.450 0.950 -2.681 1.00 0.00 C ATOM 263 CG GLU A 18 1.869 0.405 -2.791 1.00 0.00 C ATOM 264 CD GLU A 18 2.912 1.304 -3.468 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.596 2.389 -4.012 1.00 0.00 O ATOM 266 OE2 GLU A 18 4.059 0.820 -3.648 1.00 0.00 O ATOM 0 H GLU A 18 0.533 0.764 -0.138 1.00 0.00 H new ATOM 0 HA GLU A 18 0.854 2.975 -1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.201 0.129 -2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.132 1.258 -3.677 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.222 0.175 -1.786 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.828 -0.537 -3.338 1.00 0.00 H new ATOM 273 N ARG A 19 -1.994 2.990 -0.895 1.00 0.00 N ATOM 274 CA ARG A 19 -3.424 3.399 -0.872 1.00 0.00 C ATOM 275 C ARG A 19 -4.421 2.299 -1.265 1.00 0.00 C ATOM 276 O ARG A 19 -4.651 2.075 -2.476 1.00 0.00 O ATOM 277 CB ARG A 19 -3.621 4.664 -1.721 1.00 0.00 C ATOM 278 CG ARG A 19 -4.938 5.405 -1.486 1.00 0.00 C ATOM 279 CD ARG A 19 -4.955 6.713 -2.289 1.00 0.00 C ATOM 280 NE ARG A 19 -6.266 7.050 -2.858 1.00 0.00 N ATOM 281 CZ ARG A 19 -6.494 8.056 -3.679 1.00 0.00 C ATOM 282 NH1 ARG A 19 -5.593 8.955 -3.965 1.00 0.00 N ATOM 283 NH2 ARG A 19 -7.637 8.187 -4.273 1.00 0.00 N ATOM 284 OXT ARG A 19 -5.073 1.743 -0.366 1.00 0.00 O ATOM 0 H ARG A 19 -1.596 2.984 0.044 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.657 3.611 0.171 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.796 5.348 -1.522 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.560 4.389 -2.774 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.777 4.776 -1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.060 5.619 -0.424 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.631 7.528 -1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.228 6.640 -3.098 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.059 6.463 -2.599 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.664 8.897 -3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.817 9.716 -4.607 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.378 7.506 -4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.796 8.972 -4.905 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.654 3.590 4.130 1.00 0.00 O ATOM 300 C5' DT B 20 7.664 5.014 4.129 1.00 0.00 C ATOM 301 C4' DT B 20 7.928 5.623 2.739 1.00 0.00 C ATOM 302 O4' DT B 20 9.106 5.056 2.172 1.00 0.00 O ATOM 303 C3' DT B 20 6.774 5.415 1.746 1.00 0.00 C ATOM 304 O3' DT B 20 6.127 6.641 1.383 1.00 0.00 O ATOM 305 C2' DT B 20 7.403 4.620 0.602 1.00 0.00 C ATOM 306 C1' DT B 20 8.902 4.860 0.784 1.00 0.00 C ATOM 307 N1 DT B 20 9.761 3.758 0.283 1.00 0.00 N ATOM 308 C2 DT B 20 10.643 4.028 -0.775 1.00 0.00 C ATOM 309 O2 DT B 20 10.690 5.110 -1.366 1.00 0.00 O ATOM 310 N3 DT B 20 11.493 3.012 -1.153 1.00 0.00 N ATOM 311 C4 DT B 20 11.542 1.761 -0.579 1.00 0.00 C ATOM 312 O4 DT B 20 12.382 0.957 -0.983 1.00 0.00 O ATOM 313 C5 DT B 20 10.579 1.531 0.498 1.00 0.00 C ATOM 314 C7 DT B 20 10.536 0.188 1.209 1.00 0.00 C ATOM 315 C6 DT B 20 9.732 2.520 0.890 1.00 0.00 C ATOM 0 H5' DT B 20 8.428 5.365 4.822 1.00 0.00 H new ATOM 0 H5'' DT B 20 6.706 5.377 4.500 1.00 0.00 H new ATOM 0 H4' DT B 20 8.039 6.695 2.903 1.00 0.00 H new ATOM 0 H3' DT B 20 5.935 4.860 2.165 1.00 0.00 H new ATOM 0 H2' DT B 20 7.155 3.560 0.666 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.055 4.971 -0.370 1.00 0.00 H new ATOM 0 HO5' DT B 20 8.308 3.258 3.480 1.00 0.00 H new ATOM 0 H1' DT B 20 9.195 5.725 0.189 1.00 0.00 H new ATOM 0 H3 DT B 20 12.138 3.201 -1.920 1.00 0.00 H new ATOM 0 H71 DT B 20 10.206 0.331 2.238 1.00 0.00 H new ATOM 0 H72 DT B 20 9.841 -0.474 0.694 1.00 0.00 H new ATOM 0 H73 DT B 20 11.531 -0.257 1.206 1.00 0.00 H new ATOM 0 H6 DT B 20 9.027 2.334 1.687 1.00 0.00 H new ATOM 329 P DA B 21 6.714 7.782 0.419 1.00 0.00 P ATOM 330 OP1 DA B 21 8.183 7.729 0.339 1.00 0.00 O ATOM 331 OP2 DA B 21 6.067 9.038 0.853 1.00 0.00 O ATOM 332 O5' DA B 21 6.123 7.351 -0.981 1.00 0.00 O ATOM 333 C5' DA B 21 5.883 8.296 -2.009 1.00 0.00 C ATOM 334 C4' DA B 21 4.941 7.716 -3.064 1.00 0.00 C ATOM 335 O4' DA B 21 5.573 6.665 -3.793 1.00 0.00 O ATOM 336 C3' DA B 21 3.626 7.183 -2.475 1.00 0.00 C ATOM 337 O3' DA B 21 2.578 8.150 -2.453 1.00 0.00 O ATOM 338 C2' DA B 21 3.326 6.076 -3.474 1.00 0.00 C ATOM 339 C1' DA B 21 4.709 5.546 -3.867 1.00 0.00 C ATOM 340 N9 DA B 21 5.179 4.469 -2.955 1.00 0.00 N ATOM 341 C8 DA B 21 4.524 3.958 -1.862 1.00 0.00 C ATOM 342 N7 DA B 21 5.111 2.932 -1.307 1.00 0.00 N ATOM 343 C5 DA B 21 6.239 2.744 -2.103 1.00 0.00 C ATOM 344 C6 DA B 21 7.302 1.812 -2.104 1.00 0.00 C ATOM 345 N6 DA B 21 7.447 0.811 -1.262 1.00 0.00 N ATOM 346 N1 DA B 21 8.255 1.858 -3.030 1.00 0.00 N ATOM 347 C2 DA B 21 8.202 2.819 -3.937 1.00 0.00 C ATOM 348 N3 DA B 21 7.266 3.759 -4.080 1.00 0.00 N ATOM 349 C4 DA B 21 6.301 3.673 -3.110 1.00 0.00 C ATOM 0 H5' DA B 21 6.826 8.583 -2.474 1.00 0.00 H new ATOM 0 H5'' DA B 21 5.449 9.201 -1.584 1.00 0.00 H new ATOM 0 H4' DA B 21 4.701 8.547 -3.728 1.00 0.00 H new ATOM 0 H3' DA B 21 3.704 6.880 -1.431 1.00 0.00 H new ATOM 0 H2' DA B 21 2.710 5.294 -3.030 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.783 6.456 -4.340 1.00 0.00 H new ATOM 0 H1' DA B 21 4.683 5.101 -4.862 1.00 0.00 H new ATOM 0 H8 DA B 21 3.598 4.371 -1.491 1.00 0.00 H new ATOM 0 H61 DA B 21 8.251 0.189 -1.343 1.00 0.00 H new ATOM 0 H62 DA B 21 6.755 0.657 -0.529 1.00 0.00 H new ATOM 0 H2 DA B 21 9.015 2.846 -4.648 1.00 0.00 H new ATOM 361 P DC B 22 2.391 9.169 -1.222 1.00 0.00 P ATOM 362 OP1 DC B 22 2.484 10.541 -1.775 1.00 0.00 O ATOM 363 OP2 DC B 22 3.278 8.795 -0.108 1.00 0.00 O ATOM 364 O5' DC B 22 0.908 8.935 -0.707 1.00 0.00 O ATOM 365 C5' DC B 22 0.242 9.892 0.107 1.00 0.00 C ATOM 366 C4' DC B 22 -0.882 9.302 0.982 1.00 0.00 C ATOM 367 O4' DC B 22 -2.014 8.950 0.206 1.00 0.00 O ATOM 368 C3' DC B 22 -0.471 8.045 1.763 1.00 0.00 C ATOM 369 O3' DC B 22 -0.389 8.254 3.181 1.00 0.00 O ATOM 370 C2' DC B 22 -1.416 6.948 1.243 1.00 0.00 C ATOM 371 C1' DC B 22 -1.994 7.559 -0.060 1.00 0.00 C ATOM 372 N1 DC B 22 -1.310 7.288 -1.380 1.00 0.00 N ATOM 373 C2 DC B 22 -1.762 7.946 -2.547 1.00 0.00 C ATOM 374 O2 DC B 22 -2.660 8.793 -2.537 1.00 0.00 O ATOM 375 N3 DC B 22 -1.297 7.598 -3.776 1.00 0.00 N ATOM 376 C4 DC B 22 -0.432 6.609 -3.864 1.00 0.00 C ATOM 377 N4 DC B 22 -0.018 6.290 -5.053 1.00 0.00 N ATOM 378 C5 DC B 22 -0.029 5.836 -2.757 1.00 0.00 C ATOM 379 C6 DC B 22 -0.448 6.228 -1.535 1.00 0.00 C ATOM 0 H5' DC B 22 -0.180 10.667 -0.533 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.974 10.376 0.753 1.00 0.00 H new ATOM 0 H4' DC B 22 -1.112 10.099 1.689 1.00 0.00 H new ATOM 0 H3' DC B 22 0.558 7.732 1.587 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.883 6.018 1.048 1.00 0.00 H new ATOM 0 H2'' DC B 22 -2.202 6.720 1.963 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.954 7.075 -0.243 1.00 0.00 H new ATOM 0 H41 DC B 22 0.652 5.531 -5.173 1.00 0.00 H new ATOM 0 H42 DC B 22 -0.363 6.799 -5.867 1.00 0.00 H new ATOM 0 H5 DC B 22 0.593 4.962 -2.882 1.00 0.00 H new ATOM 0 H6 DC B 22 -0.099 5.698 -0.661 1.00 0.00 H new ATOM 391 P DG B 23 -1.596 8.485 4.228 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.851 8.853 3.525 1.00 0.00 O ATOM 393 OP2 DG B 23 -1.114 9.438 5.251 1.00 0.00 O ATOM 394 O5' DG B 23 -1.796 7.092 5.001 1.00 0.00 O ATOM 395 C5' DG B 23 -2.896 6.220 4.745 1.00 0.00 C ATOM 396 C4' DG B 23 -2.535 4.722 4.729 1.00 0.00 C ATOM 397 O4' DG B 23 -1.208 4.566 4.258 1.00 0.00 O ATOM 398 C3' DG B 23 -2.646 3.928 6.046 1.00 0.00 C ATOM 399 O3' DG B 23 -3.909 3.311 6.306 1.00 0.00 O ATOM 400 C2' DG B 23 -1.613 2.817 5.816 1.00 0.00 C ATOM 401 C1' DG B 23 -0.621 3.394 4.781 1.00 0.00 C ATOM 402 N9 DG B 23 0.747 3.618 5.366 1.00 0.00 N ATOM 403 C8 DG B 23 1.444 2.735 6.152 1.00 0.00 C ATOM 404 N7 DG B 23 2.601 3.158 6.577 1.00 0.00 N ATOM 405 C5 DG B 23 2.717 4.423 6.000 1.00 0.00 C ATOM 406 C6 DG B 23 3.776 5.399 6.071 1.00 0.00 C ATOM 407 O6 DG B 23 4.835 5.363 6.701 1.00 0.00 O ATOM 408 N1 DG B 23 3.539 6.532 5.324 1.00 0.00 N ATOM 409 C2 DG B 23 2.420 6.712 4.592 1.00 0.00 C ATOM 410 N2 DG B 23 2.312 7.853 3.968 1.00 0.00 N ATOM 411 N3 DG B 23 1.424 5.841 4.487 1.00 0.00 N ATOM 412 C4 DG B 23 1.607 4.704 5.227 1.00 0.00 C ATOM 0 H5' DG B 23 -3.337 6.485 3.784 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.661 6.388 5.503 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.303 4.299 4.081 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.503 4.592 6.898 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.105 2.553 6.744 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.087 1.909 5.443 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.447 2.683 3.974 1.00 0.00 H new ATOM 0 H8 DG B 23 1.060 1.757 6.401 1.00 0.00 H new ATOM 0 H1 DG B 23 4.243 7.270 5.324 1.00 0.00 H new ATOM 0 H21 DG B 23 1.488 8.047 3.399 1.00 0.00 H new ATOM 0 H22 DG B 23 3.051 8.551 4.050 1.00 0.00 H new ATOM 424 P DC B 24 -5.263 4.145 6.495 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.970 5.358 7.284 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.348 3.238 6.933 1.00 0.00 O ATOM 427 O5' DC B 24 -5.600 4.552 5.000 1.00 0.00 O ATOM 428 C5' DC B 24 -6.264 5.748 4.627 1.00 0.00 C ATOM 429 C4' DC B 24 -6.322 5.849 3.093 1.00 0.00 C ATOM 430 O4' DC B 24 -5.670 4.758 2.441 1.00 0.00 O ATOM 431 C3' DC B 24 -7.738 5.885 2.513 1.00 0.00 C ATOM 432 O3' DC B 24 -8.360 7.162 2.495 1.00 0.00 O ATOM 433 C2' DC B 24 -7.435 5.373 1.128 1.00 0.00 C ATOM 434 C1' DC B 24 -6.484 4.224 1.409 1.00 0.00 C ATOM 435 N1 DC B 24 -7.265 2.992 1.746 1.00 0.00 N ATOM 436 C2 DC B 24 -7.919 2.336 0.694 1.00 0.00 C ATOM 437 O2 DC B 24 -7.903 2.758 -0.460 1.00 0.00 O ATOM 438 N3 DC B 24 -8.664 1.226 0.896 1.00 0.00 N ATOM 439 C4 DC B 24 -8.778 0.784 2.130 1.00 0.00 C ATOM 440 N4 DC B 24 -9.494 -0.289 2.265 1.00 0.00 N ATOM 441 C5 DC B 24 -8.209 1.433 3.257 1.00 0.00 C ATOM 442 C6 DC B 24 -7.441 2.532 3.031 1.00 0.00 C ATOM 0 H5' DC B 24 -5.740 6.610 5.039 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.272 5.760 5.041 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.816 6.795 2.903 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.465 5.319 3.096 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.335 5.039 0.612 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.975 6.138 0.503 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.863 3.888 0.579 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.632 -0.697 3.190 1.00 0.00 H new ATOM 0 H42 DC B 24 -9.919 -0.725 1.447 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.380 1.067 4.259 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.970 3.043 3.858 1.00 0.00 H new ATOM 454 P DC B 25 -9.924 7.268 2.181 1.00 0.00 P ATOM 455 OP1 DC B 25 -10.198 6.626 0.873 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.385 8.650 2.417 1.00 0.00 O ATOM 457 O5' DC B 25 -10.520 6.357 3.348 1.00 0.00 O ATOM 458 C5' DC B 25 -10.368 6.754 4.705 1.00 0.00 C ATOM 459 C4' DC B 25 -10.613 5.602 5.672 1.00 0.00 C ATOM 460 O4' DC B 25 -11.910 5.053 5.528 1.00 0.00 O ATOM 461 C3' DC B 25 -9.617 4.434 5.556 1.00 0.00 C ATOM 462 O3' DC B 25 -8.727 4.478 6.667 1.00 0.00 O ATOM 463 C2' DC B 25 -10.518 3.199 5.682 1.00 0.00 C ATOM 464 C1' DC B 25 -11.828 3.800 6.177 1.00 0.00 C ATOM 465 N1 DC B 25 -12.994 2.890 5.993 1.00 0.00 N ATOM 466 C2 DC B 25 -13.880 3.000 4.911 1.00 0.00 C ATOM 467 O2 DC B 25 -13.603 3.610 3.879 1.00 0.00 O ATOM 468 N3 DC B 25 -15.091 2.396 4.952 1.00 0.00 N ATOM 469 C4 DC B 25 -15.369 1.622 5.979 1.00 0.00 C ATOM 470 N4 DC B 25 -16.584 1.168 6.016 1.00 0.00 N ATOM 471 C5 DC B 25 -14.448 1.342 7.023 1.00 0.00 C ATOM 472 C6 DC B 25 -13.252 1.985 6.982 1.00 0.00 C ATOM 0 H5' DC B 25 -11.063 7.565 4.925 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.362 7.146 4.857 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.483 6.071 6.647 1.00 0.00 H new ATOM 0 H3' DC B 25 -9.023 4.449 4.642 1.00 0.00 H new ATOM 0 H2' DC B 25 -10.641 2.687 4.728 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.114 2.471 6.385 1.00 0.00 H new ATOM 0 HO3' DC B 25 -7.939 3.926 6.477 1.00 0.00 H new ATOM 0 H1' DC B 25 -11.851 3.941 7.258 1.00 0.00 H new ATOM 0 H41 DC B 25 -16.878 0.561 6.781 1.00 0.00 H new ATOM 0 H42 DC B 25 -17.245 1.418 5.280 1.00 0.00 H new ATOM 0 H5 DC B 25 -14.688 0.648 7.815 1.00 0.00 H new ATOM 0 H6 DC B 25 -12.504 1.780 7.733 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.388 -3.982 -0.037 1.00 0.00 ZN