USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0553) USER MOD Single : A 5 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.334) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= -0.533 (180deg=-0.745) USER MOD Single : A 11 HIS : no HE2:sc= -2.98! K(o=-3!,f=-4.2) 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+ -162:sc= 1.3 (180deg=0.799) USER MOD Single : A 17 THR OG1 : rot -28:sc= 0.753 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 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.902 -10.274 4.972 1.00 0.00 N ATOM 2 CA LYS A 1 -6.224 -11.564 4.721 1.00 0.00 C ATOM 3 C LYS A 1 -4.847 -11.341 4.079 1.00 0.00 C ATOM 4 O LYS A 1 -4.600 -11.740 2.941 1.00 0.00 O ATOM 5 CB LYS A 1 -7.133 -12.536 3.935 1.00 0.00 C ATOM 6 CG LYS A 1 -7.660 -11.984 2.594 1.00 0.00 C ATOM 7 CD LYS A 1 -8.421 -13.029 1.762 1.00 0.00 C ATOM 8 CE LYS A 1 -9.841 -13.284 2.275 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.741 -12.143 1.984 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.831 -10.449 5.406 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.323 -9.697 5.614 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.030 -9.768 4.072 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.035 -12.054 5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.579 -13.454 3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.984 -12.803 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.318 -11.138 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.821 -11.606 2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.470 -12.695 0.726 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.864 -13.966 1.769 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.238 -14.188 1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.813 -13.461 3.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.719 -12.403 2.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.454 -11.321 2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.682 -11.904 0.974 1.00 0.00 H new ATOM 25 N GLY A 2 -3.919 -10.694 4.790 1.00 0.00 N ATOM 26 CA GLY A 2 -2.568 -10.430 4.282 1.00 0.00 C ATOM 27 C GLY A 2 -2.207 -8.951 4.191 1.00 0.00 C ATOM 28 O GLY A 2 -2.151 -8.259 5.212 1.00 0.00 O ATOM 0 H GLY A 2 -4.082 -10.339 5.732 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.846 -10.929 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.471 -10.877 3.292 1.00 0.00 H new ATOM 32 N CYS A 3 -1.939 -8.472 2.966 1.00 0.00 N ATOM 33 CA CYS A 3 -1.707 -7.052 2.701 1.00 0.00 C ATOM 34 C CYS A 3 -2.966 -6.232 3.029 1.00 0.00 C ATOM 35 O CYS A 3 -4.102 -6.694 2.876 1.00 0.00 O ATOM 36 CB CYS A 3 -1.285 -6.818 1.239 1.00 0.00 C ATOM 37 SG CYS A 3 -0.550 -5.163 1.050 1.00 0.00 S ATOM 0 H CYS A 3 -1.878 -9.061 2.136 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.892 -6.721 3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.567 -7.579 0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.150 -6.916 0.584 1.00 0.00 H new ATOM 42 N TRP A 4 -2.739 -4.993 3.437 1.00 0.00 N ATOM 43 CA TRP A 4 -3.751 -4.013 3.811 1.00 0.00 C ATOM 44 C TRP A 4 -4.734 -3.671 2.676 1.00 0.00 C ATOM 45 O TRP A 4 -5.948 -3.734 2.874 1.00 0.00 O ATOM 46 CB TRP A 4 -2.978 -2.768 4.220 1.00 0.00 C ATOM 47 CG TRP A 4 -3.774 -1.527 4.293 1.00 0.00 C ATOM 48 CD1 TRP A 4 -4.984 -1.344 4.873 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.404 -0.274 3.684 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.409 -0.059 4.607 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.489 0.624 3.847 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.267 0.171 2.981 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.482 1.885 3.267 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -2.237 1.458 2.435 1.00 0.00 C ATOM 55 CH2 TRP A 4 -3.351 2.308 2.545 1.00 0.00 C ATOM 0 H TRP A 4 -1.792 -4.623 3.521 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.372 -4.418 4.609 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.523 -2.946 5.194 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.164 -2.617 3.511 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.526 -2.081 5.448 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.292 0.334 4.932 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.416 -0.484 2.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.338 2.536 3.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.350 1.802 1.924 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.339 3.281 2.077 1.00 0.00 H new ATOM 66 N LYS A 5 -4.202 -3.294 1.504 1.00 0.00 N ATOM 67 CA LYS A 5 -4.982 -2.937 0.304 1.00 0.00 C ATOM 68 C LYS A 5 -4.891 -4.000 -0.791 1.00 0.00 C ATOM 69 O LYS A 5 -5.852 -4.175 -1.543 1.00 0.00 O ATOM 70 CB LYS A 5 -4.620 -1.502 -0.159 1.00 0.00 C ATOM 71 CG LYS A 5 -3.242 -1.323 -0.822 1.00 0.00 C ATOM 72 CD LYS A 5 -3.209 -1.529 -2.349 1.00 0.00 C ATOM 73 CE LYS A 5 -3.738 -0.371 -3.200 1.00 0.00 C ATOM 74 NZ LYS A 5 -5.172 -0.494 -3.549 1.00 0.00 N ATOM 0 H LYS A 5 -3.195 -3.226 1.358 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.041 -2.922 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.383 -1.167 -0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.671 -0.841 0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.879 -0.319 -0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.544 -2.023 -0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.179 -1.729 -2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.788 -2.421 -2.587 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.583 0.564 -2.661 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.154 -0.310 -4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.291 -0.371 -4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.518 -1.435 -3.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.715 0.237 -3.047 1.00 0.00 H new ATOM 88 N CYS A 6 -3.759 -4.704 -0.885 1.00 0.00 N ATOM 89 CA CYS A 6 -3.401 -5.547 -2.028 1.00 0.00 C ATOM 90 C CYS A 6 -4.037 -6.946 -1.997 1.00 0.00 C ATOM 91 O CYS A 6 -4.403 -7.504 -3.027 1.00 0.00 O ATOM 92 CB CYS A 6 -1.875 -5.650 -2.104 1.00 0.00 C ATOM 93 SG CYS A 6 -1.086 -4.039 -1.875 1.00 0.00 S ATOM 0 H CYS A 6 -3.050 -4.703 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.803 -5.069 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.518 -6.342 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.585 -6.063 -3.070 1.00 0.00 H new ATOM 98 N GLY A 7 -4.111 -7.537 -0.807 1.00 0.00 N ATOM 99 CA GLY A 7 -4.702 -8.849 -0.557 1.00 0.00 C ATOM 100 C GLY A 7 -3.821 -10.035 -0.937 1.00 0.00 C ATOM 101 O GLY A 7 -4.291 -10.940 -1.625 1.00 0.00 O ATOM 0 H GLY A 7 -3.748 -7.100 0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.949 -8.924 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.639 -8.920 -1.109 1.00 0.00 H new ATOM 105 N LYS A 8 -2.524 -9.997 -0.588 1.00 0.00 N ATOM 106 CA LYS A 8 -1.509 -10.935 -1.128 1.00 0.00 C ATOM 107 C LYS A 8 -0.517 -11.526 -0.116 1.00 0.00 C ATOM 108 O LYS A 8 0.449 -12.175 -0.510 1.00 0.00 O ATOM 109 CB LYS A 8 -0.735 -10.254 -2.268 1.00 0.00 C ATOM 110 CG LYS A 8 -1.631 -9.591 -3.328 1.00 0.00 C ATOM 111 CD LYS A 8 -0.898 -9.120 -4.586 1.00 0.00 C ATOM 112 CE LYS A 8 -0.146 -7.780 -4.521 1.00 0.00 C ATOM 113 NZ LYS A 8 0.648 -7.600 -3.291 1.00 0.00 N ATOM 0 H LYS A 8 -2.144 -9.320 0.074 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.086 -11.791 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.074 -9.499 -1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.101 -10.995 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.407 -10.298 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.133 -8.736 -2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.181 -9.893 -4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.627 -9.056 -5.394 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.516 -7.704 -5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.867 -6.966 -4.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.218 -6.733 -3.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.009 -7.522 -2.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.278 -8.418 -3.162 1.00 0.00 H new ATOM 127 N GLU A 9 -0.716 -11.261 1.174 1.00 0.00 N ATOM 128 CA GLU A 9 0.183 -11.700 2.266 1.00 0.00 C ATOM 129 C GLU A 9 1.658 -11.252 2.122 1.00 0.00 C ATOM 130 O GLU A 9 2.557 -11.894 2.661 1.00 0.00 O ATOM 131 CB GLU A 9 0.030 -13.215 2.504 1.00 0.00 C ATOM 132 CG GLU A 9 -1.395 -13.581 2.935 1.00 0.00 C ATOM 133 CD GLU A 9 -1.698 -15.069 2.758 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.949 -15.936 3.262 1.00 0.00 O ATOM 135 OE2 GLU A 9 -2.750 -15.370 2.139 1.00 0.00 O ATOM 0 H GLU A 9 -1.518 -10.726 1.507 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.144 -11.173 3.163 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.284 -13.754 1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.736 -13.536 3.270 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.536 -13.307 3.980 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.108 -12.997 2.353 1.00 0.00 H new ATOM 142 N GLY A 10 1.934 -10.170 1.382 1.00 0.00 N ATOM 143 CA GLY A 10 3.291 -9.780 0.981 1.00 0.00 C ATOM 144 C GLY A 10 4.045 -8.992 2.050 1.00 0.00 C ATOM 145 O GLY A 10 5.244 -9.194 2.226 1.00 0.00 O ATOM 0 H GLY A 10 1.213 -9.534 1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.859 -10.677 0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.234 -9.180 0.073 1.00 0.00 H new ATOM 149 N HIS A 11 3.344 -8.123 2.787 1.00 0.00 N ATOM 150 CA HIS A 11 3.852 -7.354 3.929 1.00 0.00 C ATOM 151 C HIS A 11 2.690 -6.668 4.684 1.00 0.00 C ATOM 152 O HIS A 11 1.525 -7.024 4.494 1.00 0.00 O ATOM 153 CB HIS A 11 4.917 -6.340 3.442 1.00 0.00 C ATOM 154 CG HIS A 11 4.566 -5.608 2.188 1.00 0.00 C ATOM 155 ND1 HIS A 11 5.375 -5.447 1.083 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.408 -4.929 1.947 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.714 -4.684 0.202 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.499 -4.405 0.665 1.00 0.00 N ATOM 0 H HIS A 11 2.362 -7.928 2.595 1.00 0.00 H new ATOM 0 HA HIS A 11 4.333 -8.028 4.638 1.00 0.00 H new ATOM 0 HB2 HIS A 11 5.091 -5.611 4.233 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.856 -6.870 3.284 1.00 0.00 H new ATOM 0 HD1 HIS A 11 6.309 -5.838 0.959 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.576 -4.820 2.627 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.109 -4.346 -0.744 1.00 0.00 H new ATOM 166 N GLN A 12 2.996 -5.668 5.518 1.00 0.00 N ATOM 167 CA GLN A 12 2.034 -4.783 6.178 1.00 0.00 C ATOM 168 C GLN A 12 2.048 -3.374 5.597 1.00 0.00 C ATOM 169 O GLN A 12 2.883 -3.034 4.763 1.00 0.00 O ATOM 170 CB GLN A 12 2.289 -4.785 7.697 1.00 0.00 C ATOM 171 CG GLN A 12 1.009 -4.571 8.523 1.00 0.00 C ATOM 172 CD GLN A 12 0.649 -5.809 9.326 1.00 0.00 C ATOM 173 OE1 GLN A 12 0.735 -5.833 10.547 1.00 0.00 O ATOM 174 NE2 GLN A 12 0.235 -6.863 8.672 1.00 0.00 N ATOM 0 H GLN A 12 3.961 -5.445 5.761 1.00 0.00 H new ATOM 0 HA GLN A 12 1.031 -5.167 5.992 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.744 -5.734 7.982 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.007 -4.001 7.940 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.148 -3.726 9.198 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.184 -4.315 7.858 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.165 -6.837 7.655 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.018 -7.711 9.179 1.00 0.00 H new ATOM 183 N MET A 13 1.120 -2.529 6.057 1.00 0.00 N ATOM 184 CA MET A 13 0.925 -1.173 5.546 1.00 0.00 C ATOM 185 C MET A 13 2.213 -0.351 5.537 1.00 0.00 C ATOM 186 O MET A 13 2.404 0.421 4.605 1.00 0.00 O ATOM 187 CB MET A 13 -0.109 -0.409 6.380 1.00 0.00 C ATOM 188 CG MET A 13 -1.402 -1.086 6.795 1.00 0.00 C ATOM 189 SD MET A 13 -2.079 -0.544 8.386 1.00 0.00 S ATOM 190 CE MET A 13 -1.062 -1.542 9.512 1.00 0.00 C ATOM 0 H MET A 13 0.474 -2.774 6.807 1.00 0.00 H new ATOM 0 HA MET A 13 0.577 -1.299 4.521 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.390 -0.078 7.291 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.378 0.487 5.821 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.150 -0.911 6.021 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.233 -2.162 6.838 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.348 -1.332 10.543 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.217 -2.600 9.301 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.010 -1.294 9.369 1.00 0.00 H new ATOM 200 N LYS A 14 3.090 -0.534 6.537 1.00 0.00 N ATOM 201 CA LYS A 14 4.383 0.158 6.659 1.00 0.00 C ATOM 202 C LYS A 14 5.359 -0.159 5.525 1.00 0.00 C ATOM 203 O LYS A 14 6.233 0.651 5.218 1.00 0.00 O ATOM 204 CB LYS A 14 5.006 -0.177 8.029 1.00 0.00 C ATOM 205 CG LYS A 14 4.246 0.453 9.214 1.00 0.00 C ATOM 206 CD LYS A 14 4.306 1.994 9.285 1.00 0.00 C ATOM 207 CE LYS A 14 3.127 2.620 10.033 1.00 0.00 C ATOM 208 NZ LYS A 14 1.859 2.346 9.334 1.00 0.00 N ATOM 0 H LYS A 14 2.915 -1.184 7.303 1.00 0.00 H new ATOM 0 HA LYS A 14 4.187 1.228 6.582 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.029 -1.259 8.155 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.040 0.168 8.045 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.201 0.148 9.159 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.649 0.046 10.142 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.234 2.291 9.774 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.337 2.395 8.272 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.082 2.223 11.047 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.275 3.696 10.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.130 3.010 9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.995 2.463 8.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.556 1.372 9.534 1.00 0.00 H new ATOM 222 N ASP A 15 5.190 -1.313 4.884 1.00 0.00 N ATOM 223 CA ASP A 15 5.987 -1.753 3.736 1.00 0.00 C ATOM 224 C ASP A 15 5.236 -1.605 2.394 1.00 0.00 C ATOM 225 O ASP A 15 5.869 -1.363 1.358 1.00 0.00 O ATOM 226 CB ASP A 15 6.495 -3.170 4.025 1.00 0.00 C ATOM 227 CG ASP A 15 7.946 -3.186 4.507 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.376 -2.282 5.263 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.696 -4.123 4.145 1.00 0.00 O ATOM 0 H ASP A 15 4.475 -1.989 5.155 1.00 0.00 H new ATOM 0 HA ASP A 15 6.850 -1.100 3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.860 -3.633 4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.409 -3.774 3.122 1.00 0.00 H new ATOM 234 N CYS A 16 3.899 -1.658 2.439 1.00 0.00 N ATOM 235 CA CYS A 16 2.984 -1.453 1.318 1.00 0.00 C ATOM 236 C CYS A 16 2.887 0.030 0.937 1.00 0.00 C ATOM 237 O CYS A 16 3.443 0.465 -0.072 1.00 0.00 O ATOM 238 CB CYS A 16 1.630 -2.093 1.685 1.00 0.00 C ATOM 239 SG CYS A 16 0.449 -2.133 0.317 1.00 0.00 S ATOM 0 H CYS A 16 3.403 -1.856 3.308 1.00 0.00 H new ATOM 0 HA CYS A 16 3.359 -1.942 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.802 -3.111 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.191 -1.541 2.516 1.00 0.00 H new ATOM 244 N THR A 17 2.240 0.808 1.805 1.00 0.00 N ATOM 245 CA THR A 17 1.848 2.216 1.639 1.00 0.00 C ATOM 246 C THR A 17 0.978 2.514 0.412 1.00 0.00 C ATOM 247 O THR A 17 0.815 3.680 0.087 1.00 0.00 O ATOM 248 CB THR A 17 3.043 3.198 1.737 1.00 0.00 C ATOM 249 OG1 THR A 17 3.923 3.178 0.634 1.00 0.00 O ATOM 250 CG2 THR A 17 3.947 2.878 2.912 1.00 0.00 C ATOM 0 H THR A 17 1.952 0.446 2.714 1.00 0.00 H new ATOM 0 HA THR A 17 1.201 2.394 2.498 1.00 0.00 H new ATOM 0 HB THR A 17 2.540 4.162 1.816 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.912 2.288 0.223 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.771 3.591 2.942 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.376 2.943 3.838 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.344 1.869 2.801 1.00 0.00 H new ATOM 258 N GLU A 18 0.384 1.534 -0.281 1.00 0.00 N ATOM 259 CA GLU A 18 0.005 1.749 -1.691 1.00 0.00 C ATOM 260 C GLU A 18 -1.326 2.470 -1.993 1.00 0.00 C ATOM 261 O GLU A 18 -1.770 2.466 -3.150 1.00 0.00 O ATOM 262 CB GLU A 18 0.099 0.437 -2.495 1.00 0.00 C ATOM 263 CG GLU A 18 1.498 -0.149 -2.654 1.00 0.00 C ATOM 264 CD GLU A 18 2.458 0.779 -3.411 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.793 1.876 -2.911 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.949 0.433 -4.512 1.00 0.00 O ATOM 0 H GLU A 18 0.159 0.612 0.092 1.00 0.00 H new ATOM 0 HA GLU A 18 0.751 2.474 -2.017 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.533 -0.308 -2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.316 0.612 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.910 -0.362 -1.668 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.429 -1.100 -3.183 1.00 0.00 H new ATOM 273 N ARG A 19 -1.941 3.141 -1.013 1.00 0.00 N ATOM 274 CA ARG A 19 -3.258 3.775 -1.100 1.00 0.00 C ATOM 275 C ARG A 19 -4.351 2.786 -1.537 1.00 0.00 C ATOM 276 O ARG A 19 -5.096 3.068 -2.511 1.00 0.00 O ATOM 277 CB ARG A 19 -3.141 5.027 -1.996 1.00 0.00 C ATOM 278 CG ARG A 19 -4.390 5.923 -1.978 1.00 0.00 C ATOM 279 CD ARG A 19 -4.848 6.404 -3.363 1.00 0.00 C ATOM 280 NE ARG A 19 -5.071 5.287 -4.287 1.00 0.00 N ATOM 281 CZ ARG A 19 -5.103 5.371 -5.600 1.00 0.00 C ATOM 282 NH1 ARG A 19 -5.231 6.498 -6.224 1.00 0.00 N ATOM 283 NH2 ARG A 19 -4.985 4.320 -6.344 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.394 1.682 -0.971 1.00 0.00 O ATOM 0 H ARG A 19 -1.513 3.262 -0.095 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.582 4.101 -0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.280 5.613 -1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.947 4.712 -3.021 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.208 5.376 -1.509 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.189 6.793 -1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.768 6.979 -3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.097 7.075 -3.780 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.214 4.364 -3.876 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.312 7.367 -5.696 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.251 6.517 -7.244 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.864 3.402 -5.915 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.013 4.408 -7.360 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.828 1.895 2.092 1.00 0.00 O ATOM 300 C5' DT B 20 9.038 2.473 2.570 1.00 0.00 C ATOM 301 C4' DT B 20 9.648 3.558 1.665 1.00 0.00 C ATOM 302 O4' DT B 20 10.198 3.030 0.456 1.00 0.00 O ATOM 303 C3' DT B 20 8.680 4.685 1.262 1.00 0.00 C ATOM 304 O3' DT B 20 9.157 5.933 1.748 1.00 0.00 O ATOM 305 C2' DT B 20 8.764 4.676 -0.265 1.00 0.00 C ATOM 306 C1' DT B 20 10.150 4.082 -0.495 1.00 0.00 C ATOM 307 N1 DT B 20 10.387 3.628 -1.900 1.00 0.00 N ATOM 308 C2 DT B 20 11.105 4.479 -2.756 1.00 0.00 C ATOM 309 O2 DT B 20 11.516 5.587 -2.410 1.00 0.00 O ATOM 310 N3 DT B 20 11.353 4.029 -4.035 1.00 0.00 N ATOM 311 C4 DT B 20 10.912 2.832 -4.563 1.00 0.00 C ATOM 312 O4 DT B 20 11.154 2.572 -5.742 1.00 0.00 O ATOM 313 C5 DT B 20 10.177 1.983 -3.621 1.00 0.00 C ATOM 314 C7 DT B 20 9.697 0.610 -4.056 1.00 0.00 C ATOM 315 C6 DT B 20 9.940 2.399 -2.344 1.00 0.00 C ATOM 0 H5' DT B 20 9.773 1.679 2.704 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.852 2.905 3.553 1.00 0.00 H new ATOM 0 H4' DT B 20 10.430 3.976 2.299 1.00 0.00 H new ATOM 0 H3' DT B 20 7.672 4.547 1.653 1.00 0.00 H new ATOM 0 H2' DT B 20 7.979 4.068 -0.715 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.673 5.677 -0.686 1.00 0.00 H new ATOM 0 HO5' DT B 20 7.516 1.218 2.728 1.00 0.00 H new ATOM 0 H1' DT B 20 10.948 4.812 -0.363 1.00 0.00 H new ATOM 0 H3 DT B 20 11.909 4.631 -4.642 1.00 0.00 H new ATOM 0 H71 DT B 20 9.672 -0.057 -3.194 1.00 0.00 H new ATOM 0 H72 DT B 20 8.697 0.692 -4.481 1.00 0.00 H new ATOM 0 H73 DT B 20 10.378 0.207 -4.806 1.00 0.00 H new ATOM 0 H6 DT B 20 9.394 1.757 -1.669 1.00 0.00 H new ATOM 329 P DA B 21 8.605 6.566 3.107 1.00 0.00 P ATOM 330 OP1 DA B 21 9.505 7.677 3.492 1.00 0.00 O ATOM 331 OP2 DA B 21 8.315 5.516 4.095 1.00 0.00 O ATOM 332 O5' DA B 21 7.210 7.208 2.694 1.00 0.00 O ATOM 333 C5' DA B 21 7.126 8.403 1.927 1.00 0.00 C ATOM 334 C4' DA B 21 5.986 8.355 0.904 1.00 0.00 C ATOM 335 O4' DA B 21 6.337 7.564 -0.217 1.00 0.00 O ATOM 336 C3' DA B 21 4.682 7.742 1.428 1.00 0.00 C ATOM 337 O3' DA B 21 3.814 8.678 2.046 1.00 0.00 O ATOM 338 C2' DA B 21 4.104 6.999 0.226 1.00 0.00 C ATOM 339 C1' DA B 21 5.139 7.223 -0.892 1.00 0.00 C ATOM 340 N9 DA B 21 5.361 6.034 -1.756 1.00 0.00 N ATOM 341 C8 DA B 21 4.609 4.883 -1.832 1.00 0.00 C ATOM 342 N7 DA B 21 5.089 3.971 -2.631 1.00 0.00 N ATOM 343 C5 DA B 21 6.204 4.600 -3.197 1.00 0.00 C ATOM 344 C6 DA B 21 7.162 4.235 -4.175 1.00 0.00 C ATOM 345 N6 DA B 21 7.196 3.074 -4.803 1.00 0.00 N ATOM 346 N1 DA B 21 8.140 5.068 -4.537 1.00 0.00 N ATOM 347 C2 DA B 21 8.183 6.254 -3.943 1.00 0.00 C ATOM 348 N3 DA B 21 7.371 6.733 -3.008 1.00 0.00 N ATOM 349 C4 DA B 21 6.377 5.855 -2.678 1.00 0.00 C ATOM 0 H5' DA B 21 8.071 8.567 1.408 1.00 0.00 H new ATOM 0 H5'' DA B 21 6.977 9.252 2.595 1.00 0.00 H new ATOM 0 H4' DA B 21 5.826 9.405 0.657 1.00 0.00 H new ATOM 0 H3' DA B 21 4.850 7.056 2.258 1.00 0.00 H new ATOM 0 H2' DA B 21 3.972 5.938 0.440 1.00 0.00 H new ATOM 0 H2'' DA B 21 3.126 7.392 -0.052 1.00 0.00 H new ATOM 0 H1' DA B 21 4.785 7.996 -1.574 1.00 0.00 H new ATOM 0 H8 DA B 21 3.694 4.746 -1.274 1.00 0.00 H new ATOM 0 H61 DA B 21 7.922 2.890 -5.496 1.00 0.00 H new ATOM 0 H62 DA B 21 6.497 2.361 -4.595 1.00 0.00 H new ATOM 0 H2 DA B 21 8.978 6.912 -4.260 1.00 0.00 H new ATOM 361 P DC B 22 3.051 9.876 1.315 1.00 0.00 P ATOM 362 OP1 DC B 22 3.555 10.082 -0.059 1.00 0.00 O ATOM 363 OP2 DC B 22 3.111 10.993 2.283 1.00 0.00 O ATOM 364 O5' DC B 22 1.540 9.375 1.214 1.00 0.00 O ATOM 365 C5' DC B 22 0.465 10.304 1.220 1.00 0.00 C ATOM 366 C4' DC B 22 -0.906 9.702 1.561 1.00 0.00 C ATOM 367 O4' DC B 22 -1.626 9.280 0.421 1.00 0.00 O ATOM 368 C3' DC B 22 -0.867 8.516 2.520 1.00 0.00 C ATOM 369 O3' DC B 22 -1.835 8.755 3.531 1.00 0.00 O ATOM 370 C2' DC B 22 -1.215 7.316 1.631 1.00 0.00 C ATOM 371 C1' DC B 22 -1.466 7.893 0.212 1.00 0.00 C ATOM 372 N1 DC B 22 -0.448 7.649 -0.868 1.00 0.00 N ATOM 373 C2 DC B 22 -0.447 8.438 -2.036 1.00 0.00 C ATOM 374 O2 DC B 22 -1.282 9.316 -2.258 1.00 0.00 O ATOM 375 N3 DC B 22 0.439 8.214 -3.040 1.00 0.00 N ATOM 376 C4 DC B 22 1.245 7.184 -2.941 1.00 0.00 C ATOM 377 N4 DC B 22 2.029 6.969 -3.955 1.00 0.00 N ATOM 378 C5 DC B 22 1.169 6.243 -1.887 1.00 0.00 C ATOM 379 C6 DC B 22 0.319 6.515 -0.868 1.00 0.00 C ATOM 0 H5' DC B 22 0.405 10.775 0.239 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.689 11.092 1.939 1.00 0.00 H new ATOM 0 H4' DC B 22 -1.406 10.538 2.050 1.00 0.00 H new ATOM 0 H3' DC B 22 0.084 8.350 3.025 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.402 6.591 1.619 1.00 0.00 H new ATOM 0 H2'' DC B 22 -2.099 6.798 2.003 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.326 7.361 -0.196 1.00 0.00 H new ATOM 0 H41 DC B 22 2.679 6.183 -3.939 1.00 0.00 H new ATOM 0 H42 DC B 22 1.994 7.586 -4.767 1.00 0.00 H new ATOM 0 H5 DC B 22 1.766 5.343 -1.895 1.00 0.00 H new ATOM 0 H6 DC B 22 0.245 5.825 -0.041 1.00 0.00 H new ATOM 391 P DG B 23 -1.489 8.667 5.079 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.532 9.422 5.804 1.00 0.00 O ATOM 393 OP2 DG B 23 -0.090 9.058 5.286 1.00 0.00 O ATOM 394 O5' DG B 23 -1.648 7.134 5.430 1.00 0.00 O ATOM 395 C5' DG B 23 -2.847 6.443 5.130 1.00 0.00 C ATOM 396 C4' DG B 23 -2.595 4.964 4.794 1.00 0.00 C ATOM 397 O4' DG B 23 -1.289 4.783 4.283 1.00 0.00 O ATOM 398 C3' DG B 23 -2.791 4.000 5.967 1.00 0.00 C ATOM 399 O3' DG B 23 -4.096 3.433 6.008 1.00 0.00 O ATOM 400 C2' DG B 23 -1.733 2.922 5.726 1.00 0.00 C ATOM 401 C1' DG B 23 -0.738 3.569 4.739 1.00 0.00 C ATOM 402 N9 DG B 23 0.612 3.728 5.372 1.00 0.00 N ATOM 403 C8 DG B 23 1.257 2.771 6.102 1.00 0.00 C ATOM 404 N7 DG B 23 2.461 3.048 6.492 1.00 0.00 N ATOM 405 C5 DG B 23 2.669 4.315 5.942 1.00 0.00 C ATOM 406 C6 DG B 23 3.852 5.125 5.905 1.00 0.00 C ATOM 407 O6 DG B 23 4.982 4.861 6.314 1.00 0.00 O ATOM 408 N1 DG B 23 3.672 6.337 5.281 1.00 0.00 N ATOM 409 C2 DG B 23 2.477 6.746 4.794 1.00 0.00 C ATOM 410 N2 DG B 23 2.376 7.983 4.400 1.00 0.00 N ATOM 411 N3 DG B 23 1.382 5.998 4.728 1.00 0.00 N ATOM 412 C4 DG B 23 1.527 4.772 5.310 1.00 0.00 C ATOM 0 H5' DG B 23 -3.342 6.926 4.288 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.526 6.510 5.980 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.351 4.720 4.048 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.687 4.507 6.926 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.240 2.635 6.655 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.176 2.018 5.308 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.579 2.926 3.874 1.00 0.00 H new ATOM 0 H8 DG B 23 0.786 1.829 6.342 1.00 0.00 H new ATOM 0 H1 DG B 23 4.476 6.957 5.180 1.00 0.00 H new ATOM 0 H21 DG B 23 1.492 8.329 4.027 1.00 0.00 H new ATOM 0 H22 DG B 23 3.181 8.606 4.464 1.00 0.00 H new ATOM 424 P DC B 24 -5.398 4.314 6.313 1.00 0.00 P ATOM 425 OP1 DC B 24 -5.086 5.215 7.447 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.530 3.369 6.450 1.00 0.00 O ATOM 427 O5' DC B 24 -5.599 5.222 4.996 1.00 0.00 O ATOM 428 C5' DC B 24 -6.873 5.521 4.420 1.00 0.00 C ATOM 429 C4' DC B 24 -6.831 5.753 2.889 1.00 0.00 C ATOM 430 O4' DC B 24 -6.667 7.093 2.440 1.00 0.00 O ATOM 431 C3' DC B 24 -5.710 4.955 2.175 1.00 0.00 C ATOM 432 O3' DC B 24 -6.142 4.126 1.083 1.00 0.00 O ATOM 433 C2' DC B 24 -4.811 6.079 1.660 1.00 0.00 C ATOM 434 C1' DC B 24 -5.913 7.014 1.231 1.00 0.00 C ATOM 435 N1 DC B 24 -5.514 8.333 0.644 1.00 0.00 N ATOM 436 C2 DC B 24 -4.853 9.310 1.402 1.00 0.00 C ATOM 437 O2 DC B 24 -4.664 9.180 2.606 1.00 0.00 O ATOM 438 N3 DC B 24 -4.408 10.457 0.833 1.00 0.00 N ATOM 439 C4 DC B 24 -4.609 10.635 -0.457 1.00 0.00 C ATOM 440 N4 DC B 24 -4.073 11.692 -0.990 1.00 0.00 N ATOM 441 C5 DC B 24 -5.358 9.733 -1.260 1.00 0.00 C ATOM 442 C6 DC B 24 -5.810 8.600 -0.670 1.00 0.00 C ATOM 0 H5' DC B 24 -7.279 6.411 4.901 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.559 4.702 4.635 1.00 0.00 H new ATOM 0 H4' DC B 24 -7.832 5.411 2.627 1.00 0.00 H new ATOM 0 H3' DC B 24 -5.246 4.238 2.852 1.00 0.00 H new ATOM 0 H2' DC B 24 -4.166 6.500 2.431 1.00 0.00 H new ATOM 0 H2'' DC B 24 -4.165 5.770 0.838 1.00 0.00 H new ATOM 0 H1' DC B 24 -6.462 6.644 0.365 1.00 0.00 H new ATOM 0 H41 DC B 24 -4.196 11.880 -1.985 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.529 12.334 -0.413 1.00 0.00 H new ATOM 0 H5 DC B 24 -5.559 9.942 -2.300 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.407 7.902 -1.237 1.00 0.00 H new ATOM 454 P DC B 25 -7.445 3.178 1.178 1.00 0.00 P ATOM 455 OP1 DC B 25 -7.785 2.955 2.597 1.00 0.00 O ATOM 456 OP2 DC B 25 -7.353 2.008 0.284 1.00 0.00 O ATOM 457 O5' DC B 25 -8.512 4.216 0.579 1.00 0.00 O ATOM 458 C5' DC B 25 -9.495 3.851 -0.382 1.00 0.00 C ATOM 459 C4' DC B 25 -9.804 5.023 -1.323 1.00 0.00 C ATOM 460 O4' DC B 25 -10.403 6.142 -0.678 1.00 0.00 O ATOM 461 C3' DC B 25 -8.537 5.588 -1.967 1.00 0.00 C ATOM 462 O3' DC B 25 -8.017 4.785 -3.015 1.00 0.00 O ATOM 463 C2' DC B 25 -9.076 6.914 -2.488 1.00 0.00 C ATOM 464 C1' DC B 25 -10.178 7.300 -1.484 1.00 0.00 C ATOM 465 N1 DC B 25 -9.750 8.476 -0.664 1.00 0.00 N ATOM 466 C2 DC B 25 -10.002 9.776 -1.134 1.00 0.00 C ATOM 467 O2 DC B 25 -10.675 9.972 -2.149 1.00 0.00 O ATOM 468 N3 DC B 25 -9.483 10.865 -0.501 1.00 0.00 N ATOM 469 C4 DC B 25 -8.762 10.667 0.586 1.00 0.00 C ATOM 470 N4 DC B 25 -8.297 11.731 1.170 1.00 0.00 N ATOM 471 C5 DC B 25 -8.531 9.388 1.145 1.00 0.00 C ATOM 472 C6 DC B 25 -9.023 8.310 0.489 1.00 0.00 C ATOM 0 H5' DC B 25 -10.407 3.537 0.126 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.143 2.997 -0.961 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.489 4.583 -2.048 1.00 0.00 H new ATOM 0 H3' DC B 25 -7.691 5.655 -1.283 1.00 0.00 H new ATOM 0 H2' DC B 25 -8.294 7.672 -2.530 1.00 0.00 H new ATOM 0 H2'' DC B 25 -9.476 6.812 -3.497 1.00 0.00 H new ATOM 0 HO3' DC B 25 -7.562 5.355 -3.669 1.00 0.00 H new ATOM 0 H1' DC B 25 -11.098 7.600 -1.986 1.00 0.00 H new ATOM 0 H41 DC B 25 -7.732 11.643 2.015 1.00 0.00 H new ATOM 0 H42 DC B 25 -8.497 12.653 0.783 1.00 0.00 H new ATOM 0 H5 DC B 25 -7.979 9.275 2.067 1.00 0.00 H new ATOM 0 H6 DC B 25 -8.843 7.317 0.874 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.151 -3.944 -0.339 1.00 0.00 ZN