USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, 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+ -146:sc= -0.0133 (180deg=-1.26!) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0644) USER MOD Single : A 5 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0765) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.53 K(o=0.53,f=0) USER MOD Single : A 13 MET CE :methyl -155:sc= 0 (180deg=-0.0263) USER MOD Single : A 14 LYS NZ :NH3+ -131:sc= 0.588 (180deg=0.00525) USER MOD Single : A 17 THR OG1 : rot 56:sc= 1.32 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.607 (180deg=-1.17) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0211 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.340 -8.997 -12.991 1.00 0.00 N ATOM 2 CA LYS A 1 4.957 -9.139 -13.483 1.00 0.00 C ATOM 3 C LYS A 1 3.972 -9.150 -12.312 1.00 0.00 C ATOM 4 O LYS A 1 3.732 -10.201 -11.727 1.00 0.00 O ATOM 5 CB LYS A 1 4.787 -10.396 -14.362 1.00 0.00 C ATOM 6 CG LYS A 1 5.358 -10.276 -15.785 1.00 0.00 C ATOM 7 CD LYS A 1 6.877 -10.483 -15.917 1.00 0.00 C ATOM 8 CE LYS A 1 7.318 -10.413 -17.385 1.00 0.00 C ATOM 9 NZ LYS A 1 7.137 -9.057 -17.961 1.00 0.00 N ATOM 0 H1 LYS A 1 6.895 -8.441 -13.672 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.333 -8.511 -12.071 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.768 -9.939 -12.882 1.00 0.00 H new ATOM 0 HA LYS A 1 4.738 -8.276 -14.112 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.268 -11.237 -13.863 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.725 -10.632 -14.431 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.855 -11.004 -16.421 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.110 -9.288 -16.174 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.402 -9.722 -15.339 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.153 -11.450 -15.497 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.366 -10.701 -17.462 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.746 -11.133 -17.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.571 -9.020 -18.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.122 -8.845 -18.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.592 -8.354 -17.344 1.00 0.00 H new ATOM 25 N GLY A 2 3.410 -7.988 -11.963 1.00 0.00 N ATOM 26 CA GLY A 2 2.460 -7.795 -10.854 1.00 0.00 C ATOM 27 C GLY A 2 2.876 -6.703 -9.854 1.00 0.00 C ATOM 28 O GLY A 2 3.658 -5.806 -10.200 1.00 0.00 O ATOM 0 H GLY A 2 3.610 -7.121 -12.462 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.483 -7.542 -11.266 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.346 -8.738 -10.319 1.00 0.00 H new ATOM 32 N CYS A 3 2.349 -6.798 -8.623 1.00 0.00 N ATOM 33 CA CYS A 3 2.748 -6.000 -7.461 1.00 0.00 C ATOM 34 C CYS A 3 4.054 -6.509 -6.865 1.00 0.00 C ATOM 35 O CYS A 3 4.234 -7.709 -6.649 1.00 0.00 O ATOM 36 CB CYS A 3 1.611 -5.990 -6.431 1.00 0.00 C ATOM 37 SG CYS A 3 1.919 -4.971 -4.961 1.00 0.00 S ATOM 0 H CYS A 3 1.604 -7.460 -8.405 1.00 0.00 H new ATOM 0 HA CYS A 3 2.932 -4.973 -7.778 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.703 -5.634 -6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.421 -7.015 -6.111 1.00 0.00 H new ATOM 42 N TRP A 4 4.964 -5.581 -6.589 1.00 0.00 N ATOM 43 CA TRP A 4 6.267 -5.889 -6.008 1.00 0.00 C ATOM 44 C TRP A 4 6.203 -5.924 -4.479 1.00 0.00 C ATOM 45 O TRP A 4 6.982 -6.644 -3.851 1.00 0.00 O ATOM 46 CB TRP A 4 7.297 -4.887 -6.553 1.00 0.00 C ATOM 47 CG TRP A 4 7.393 -4.821 -8.054 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.078 -5.819 -8.912 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.750 -3.690 -8.909 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.253 -5.406 -10.214 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.634 -4.087 -10.276 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.129 -2.355 -8.667 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.867 -3.211 -11.344 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.344 -1.456 -9.729 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.215 -1.879 -11.064 1.00 0.00 C ATOM 0 H TRP A 4 4.818 -4.587 -6.763 1.00 0.00 H new ATOM 0 HA TRP A 4 6.582 -6.890 -6.301 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.049 -3.895 -6.176 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.278 -5.144 -6.153 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.737 -6.801 -8.617 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.117 -6.004 -11.029 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.257 -2.015 -7.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.781 -3.554 -12.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.611 -0.431 -9.516 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.383 -1.182 -11.872 1.00 0.00 H new ATOM 66 N LYS A 5 5.254 -5.193 -3.881 1.00 0.00 N ATOM 67 CA LYS A 5 5.156 -4.927 -2.439 1.00 0.00 C ATOM 68 C LYS A 5 4.749 -6.159 -1.655 1.00 0.00 C ATOM 69 O LYS A 5 5.473 -6.626 -0.775 1.00 0.00 O ATOM 70 CB LYS A 5 4.126 -3.799 -2.208 1.00 0.00 C ATOM 71 CG LYS A 5 4.430 -2.534 -3.007 1.00 0.00 C ATOM 72 CD LYS A 5 5.798 -1.936 -2.690 1.00 0.00 C ATOM 73 CE LYS A 5 5.954 -1.532 -1.218 1.00 0.00 C ATOM 74 NZ LYS A 5 6.622 -2.548 -0.365 1.00 0.00 N ATOM 0 H LYS A 5 4.502 -4.752 -4.410 1.00 0.00 H new ATOM 0 HA LYS A 5 6.142 -4.628 -2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.134 -4.161 -2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.098 -3.553 -1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.379 -2.763 -4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.660 -1.790 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.572 -2.660 -2.945 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.960 -1.061 -3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.523 -0.604 -1.168 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.967 -1.323 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.091 -2.076 0.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.913 -3.218 -0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.330 -3.062 -0.927 1.00 0.00 H new ATOM 88 N CYS A 6 3.583 -6.671 -2.011 1.00 0.00 N ATOM 89 CA CYS A 6 2.907 -7.785 -1.382 1.00 0.00 C ATOM 90 C CYS A 6 3.108 -9.080 -2.184 1.00 0.00 C ATOM 91 O CYS A 6 3.407 -10.131 -1.610 1.00 0.00 O ATOM 92 CB CYS A 6 1.446 -7.347 -1.238 1.00 0.00 C ATOM 93 SG CYS A 6 0.706 -6.925 -2.856 1.00 0.00 S ATOM 0 H CYS A 6 3.053 -6.294 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 6 3.312 -8.028 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.870 -8.147 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.388 -6.484 -0.575 1.00 0.00 H new ATOM 98 N GLY A 7 3.028 -8.951 -3.511 1.00 0.00 N ATOM 99 CA GLY A 7 3.096 -10.016 -4.510 1.00 0.00 C ATOM 100 C GLY A 7 1.774 -10.287 -5.240 1.00 0.00 C ATOM 101 O GLY A 7 1.621 -11.353 -5.840 1.00 0.00 O ATOM 0 H GLY A 7 2.906 -8.035 -3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.857 -9.758 -5.246 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.422 -10.935 -4.022 1.00 0.00 H new ATOM 105 N LYS A 8 0.820 -9.350 -5.192 1.00 0.00 N ATOM 106 CA LYS A 8 -0.530 -9.446 -5.775 1.00 0.00 C ATOM 107 C LYS A 8 -0.660 -8.724 -7.095 1.00 0.00 C ATOM 108 O LYS A 8 -0.735 -7.506 -7.167 1.00 0.00 O ATOM 109 CB LYS A 8 -1.528 -8.874 -4.757 1.00 0.00 C ATOM 110 CG LYS A 8 -1.725 -9.760 -3.515 1.00 0.00 C ATOM 111 CD LYS A 8 -2.771 -9.150 -2.573 1.00 0.00 C ATOM 112 CE LYS A 8 -2.861 -9.887 -1.229 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.158 -9.199 -0.118 1.00 0.00 N ATOM 0 H LYS A 8 0.973 -8.458 -4.722 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.737 -10.495 -5.986 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.184 -7.890 -4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.491 -8.732 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.041 -10.757 -3.820 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.777 -9.873 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.525 -8.103 -2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.746 -9.169 -3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.911 -10.008 -0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.444 -10.887 -1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.262 -9.754 0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.149 -9.106 -0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.570 -8.254 0.021 1.00 0.00 H new ATOM 127 N GLU A 9 -0.742 -9.501 -8.159 1.00 0.00 N ATOM 128 CA GLU A 9 -0.959 -8.953 -9.487 1.00 0.00 C ATOM 129 C GLU A 9 -2.301 -8.211 -9.607 1.00 0.00 C ATOM 130 O GLU A 9 -3.237 -8.450 -8.837 1.00 0.00 O ATOM 131 CB GLU A 9 -0.860 -10.037 -10.556 1.00 0.00 C ATOM 132 CG GLU A 9 0.072 -11.229 -10.304 1.00 0.00 C ATOM 133 CD GLU A 9 -0.048 -12.249 -11.441 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.623 -12.093 -12.491 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.795 -13.245 -11.275 1.00 0.00 O ATOM 0 H GLU A 9 -0.661 -10.517 -8.130 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.166 -8.223 -9.650 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.863 -10.430 -10.724 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.545 -9.560 -11.484 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.103 -10.883 -10.224 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.180 -11.702 -9.355 1.00 0.00 H new ATOM 142 N GLY A 10 -2.391 -7.325 -10.593 1.00 0.00 N ATOM 143 CA GLY A 10 -3.522 -6.427 -10.823 1.00 0.00 C ATOM 144 C GLY A 10 -3.243 -4.975 -10.404 1.00 0.00 C ATOM 145 O GLY A 10 -4.017 -4.071 -10.720 1.00 0.00 O ATOM 0 H GLY A 10 -1.649 -7.206 -11.283 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.784 -6.448 -11.881 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.387 -6.796 -10.273 1.00 0.00 H new ATOM 149 N HIS A 11 -2.138 -4.744 -9.688 1.00 0.00 N ATOM 150 CA HIS A 11 -1.694 -3.442 -9.187 1.00 0.00 C ATOM 151 C HIS A 11 -0.160 -3.370 -9.033 1.00 0.00 C ATOM 152 O HIS A 11 0.545 -4.242 -9.550 1.00 0.00 O ATOM 153 CB HIS A 11 -2.402 -3.159 -7.860 1.00 0.00 C ATOM 154 CG HIS A 11 -2.148 -4.129 -6.730 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.941 -5.163 -6.307 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.145 -4.019 -5.818 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.400 -5.671 -5.183 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.252 -5.034 -4.847 1.00 0.00 N ATOM 0 H HIS A 11 -1.499 -5.496 -9.430 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.960 -2.675 -9.915 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.110 -2.164 -7.525 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.475 -3.130 -8.047 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.792 -5.491 -6.763 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.376 -3.261 -5.836 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.829 -6.486 -4.619 1.00 0.00 H new ATOM 166 N GLN A 12 0.370 -2.340 -8.347 1.00 0.00 N ATOM 167 CA GLN A 12 1.799 -2.262 -8.035 1.00 0.00 C ATOM 168 C GLN A 12 2.183 -1.536 -6.744 1.00 0.00 C ATOM 169 O GLN A 12 3.032 -2.050 -6.028 1.00 0.00 O ATOM 170 CB GLN A 12 2.545 -1.674 -9.237 1.00 0.00 C ATOM 171 CG GLN A 12 4.004 -2.162 -9.294 1.00 0.00 C ATOM 172 CD GLN A 12 4.521 -2.095 -10.722 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.010 -1.080 -11.210 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.344 -3.173 -11.454 1.00 0.00 N ATOM 0 H GLN A 12 -0.176 -1.551 -8.000 1.00 0.00 H new ATOM 0 HA GLN A 12 2.103 -3.290 -7.838 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.031 -1.954 -10.157 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.527 -0.586 -9.180 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.627 -1.547 -8.644 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.068 -3.185 -8.923 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.937 -4.011 -11.038 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.614 -3.172 -12.438 1.00 0.00 H new ATOM 183 N MET A 13 1.612 -0.358 -6.459 1.00 0.00 N ATOM 184 CA MET A 13 1.927 0.450 -5.264 1.00 0.00 C ATOM 185 C MET A 13 0.727 1.287 -4.815 1.00 0.00 C ATOM 186 O MET A 13 0.162 0.994 -3.769 1.00 0.00 O ATOM 187 CB MET A 13 3.154 1.358 -5.505 1.00 0.00 C ATOM 188 CG MET A 13 4.434 0.578 -5.809 1.00 0.00 C ATOM 189 SD MET A 13 5.916 1.581 -6.050 1.00 0.00 S ATOM 190 CE MET A 13 7.033 0.258 -6.576 1.00 0.00 C ATOM 0 H MET A 13 0.907 0.070 -7.059 1.00 0.00 H new ATOM 0 HA MET A 13 2.169 -0.249 -4.464 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.941 2.031 -6.335 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.316 1.979 -4.624 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.617 -0.119 -4.991 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.271 -0.019 -6.706 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.062 0.542 -6.356 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.787 -0.660 -6.042 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.923 0.094 -7.648 1.00 0.00 H new ATOM 200 N LYS A 14 0.247 2.229 -5.656 1.00 0.00 N ATOM 201 CA LYS A 14 -0.960 3.083 -5.432 1.00 0.00 C ATOM 202 C LYS A 14 -2.081 2.361 -4.690 1.00 0.00 C ATOM 203 O LYS A 14 -2.728 2.878 -3.785 1.00 0.00 O ATOM 204 CB LYS A 14 -1.626 3.429 -6.801 1.00 0.00 C ATOM 205 CG LYS A 14 -2.110 4.881 -6.895 1.00 0.00 C ATOM 206 CD LYS A 14 -3.067 5.059 -8.085 1.00 0.00 C ATOM 207 CE LYS A 14 -3.774 6.420 -8.110 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.894 6.527 -7.135 1.00 0.00 N ATOM 0 H LYS A 14 0.701 2.430 -6.547 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.591 3.940 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.911 3.240 -7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.472 2.761 -6.964 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.615 5.162 -5.971 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.255 5.548 -7.006 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.507 4.933 -9.012 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.818 4.270 -8.057 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.045 7.203 -7.901 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.158 6.602 -9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.738 6.901 -7.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.106 5.586 -6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.622 7.169 -6.363 1.00 0.00 H new ATOM 222 N ASP A 15 -2.285 1.177 -5.244 1.00 0.00 N ATOM 223 CA ASP A 15 -3.470 0.359 -5.301 1.00 0.00 C ATOM 224 C ASP A 15 -3.274 -0.906 -4.465 1.00 0.00 C ATOM 225 O ASP A 15 -4.228 -1.662 -4.244 1.00 0.00 O ATOM 226 CB ASP A 15 -3.622 -0.011 -6.782 1.00 0.00 C ATOM 227 CG ASP A 15 -4.930 0.369 -7.474 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.001 -0.125 -7.047 1.00 0.00 O ATOM 229 OD2 ASP A 15 -4.882 0.966 -8.579 1.00 0.00 O ATOM 0 H ASP A 15 -1.515 0.713 -5.726 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.347 0.875 -4.911 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.804 0.455 -7.331 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.494 -1.090 -6.874 1.00 0.00 H new ATOM 234 N CYS A 16 -2.030 -1.156 -4.037 1.00 0.00 N ATOM 235 CA CYS A 16 -1.753 -2.124 -3.009 1.00 0.00 C ATOM 236 C CYS A 16 -2.374 -1.640 -1.681 1.00 0.00 C ATOM 237 O CYS A 16 -2.833 -0.507 -1.548 1.00 0.00 O ATOM 238 CB CYS A 16 -0.233 -2.366 -2.981 1.00 0.00 C ATOM 239 SG CYS A 16 -0.005 -3.991 -2.232 1.00 0.00 S ATOM 0 H CYS A 16 -1.201 -0.686 -4.402 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.212 -3.094 -3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.186 -2.337 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.275 -1.594 -2.402 1.00 0.00 H new ATOM 244 N THR A 17 -2.415 -2.511 -0.681 1.00 0.00 N ATOM 245 CA THR A 17 -2.743 -2.104 0.698 1.00 0.00 C ATOM 246 C THR A 17 -1.478 -1.640 1.452 1.00 0.00 C ATOM 247 O THR A 17 -1.558 -1.207 2.601 1.00 0.00 O ATOM 248 CB THR A 17 -3.588 -3.198 1.394 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.822 -2.943 2.760 1.00 0.00 O ATOM 250 CG2 THR A 17 -3.034 -4.614 1.304 1.00 0.00 C ATOM 0 H THR A 17 -2.226 -3.508 -0.790 1.00 0.00 H new ATOM 0 HA THR A 17 -3.384 -1.222 0.694 1.00 0.00 H new ATOM 0 HB THR A 17 -4.514 -3.146 0.821 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.246 -2.065 2.861 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.703 -5.300 1.824 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.955 -4.908 0.257 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.047 -4.649 1.766 1.00 0.00 H new ATOM 258 N GLU A 18 -0.297 -1.699 0.815 1.00 0.00 N ATOM 259 CA GLU A 18 1.007 -1.402 1.396 1.00 0.00 C ATOM 260 C GLU A 18 1.981 -0.752 0.386 1.00 0.00 C ATOM 261 O GLU A 18 2.454 -1.425 -0.524 1.00 0.00 O ATOM 262 CB GLU A 18 1.594 -2.697 1.996 1.00 0.00 C ATOM 263 CG GLU A 18 1.202 -4.057 1.383 1.00 0.00 C ATOM 264 CD GLU A 18 1.684 -5.221 2.258 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.839 -5.685 2.099 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.916 -5.689 3.136 1.00 0.00 O ATOM 0 H GLU A 18 -0.231 -1.969 -0.166 1.00 0.00 H new ATOM 0 HA GLU A 18 0.869 -0.662 2.184 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.680 -2.617 1.949 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.322 -2.722 3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.119 -4.109 1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.632 -4.146 0.385 1.00 0.00 H new ATOM 273 N ARG A 19 2.335 0.526 0.626 1.00 0.00 N ATOM 274 CA ARG A 19 3.416 1.307 -0.049 1.00 0.00 C ATOM 275 C ARG A 19 3.396 1.267 -1.589 1.00 0.00 C ATOM 276 O ARG A 19 4.251 0.609 -2.205 1.00 0.00 O ATOM 277 CB ARG A 19 4.742 0.915 0.625 1.00 0.00 C ATOM 278 CG ARG A 19 4.882 1.621 1.979 1.00 0.00 C ATOM 279 CD ARG A 19 6.283 1.465 2.566 1.00 0.00 C ATOM 280 NE ARG A 19 6.650 0.056 2.763 1.00 0.00 N ATOM 281 CZ ARG A 19 7.866 -0.428 2.883 1.00 0.00 C ATOM 282 NH1 ARG A 19 8.920 0.328 2.872 1.00 0.00 N ATOM 283 NH2 ARG A 19 8.023 -1.705 3.019 1.00 0.00 N ATOM 284 OXT ARG A 19 2.704 2.137 -2.157 1.00 0.00 O ATOM 0 H ARG A 19 1.854 1.081 1.334 1.00 0.00 H new ATOM 0 HA ARG A 19 3.249 2.374 0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.781 -0.165 0.765 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.579 1.183 -0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.655 2.680 1.860 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.150 1.215 2.677 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.007 1.938 1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.335 1.989 3.520 1.00 0.00 H new ATOM 0 HE ARG A 19 5.883 -0.615 2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.822 1.338 2.767 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.847 -0.087 2.968 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.210 -2.320 3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.960 -2.096 3.113 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.248 -3.055 0.335 1.00 0.00 O ATOM 300 C5' DT B 20 -9.639 -3.122 0.050 1.00 0.00 C ATOM 301 C4' DT B 20 -10.429 -1.967 0.680 1.00 0.00 C ATOM 302 O4' DT B 20 -10.262 -1.935 2.092 1.00 0.00 O ATOM 303 C3' DT B 20 -10.027 -0.577 0.156 1.00 0.00 C ATOM 304 O3' DT B 20 -11.120 0.136 -0.407 1.00 0.00 O ATOM 305 C2' DT B 20 -9.628 0.187 1.410 1.00 0.00 C ATOM 306 C1' DT B 20 -10.438 -0.580 2.451 1.00 0.00 C ATOM 307 N1 DT B 20 -10.039 -0.313 3.852 1.00 0.00 N ATOM 308 C2 DT B 20 -10.957 0.342 4.685 1.00 0.00 C ATOM 309 O2 DT B 20 -12.053 0.747 4.303 1.00 0.00 O ATOM 310 N3 DT B 20 -10.561 0.568 5.982 1.00 0.00 N ATOM 311 C4 DT B 20 -9.357 0.193 6.533 1.00 0.00 C ATOM 312 O4 DT B 20 -9.146 0.425 7.719 1.00 0.00 O ATOM 313 C5 DT B 20 -8.435 -0.456 5.601 1.00 0.00 C ATOM 314 C7 DT B 20 -7.059 -0.887 6.072 1.00 0.00 C ATOM 315 C6 DT B 20 -8.793 -0.685 4.311 1.00 0.00 C ATOM 0 H5' DT B 20 -10.035 -4.069 0.415 1.00 0.00 H new ATOM 0 H5'' DT B 20 -9.785 -3.110 -1.030 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.463 -2.167 0.400 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.260 -0.677 -0.612 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.556 0.145 1.601 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.902 1.241 1.362 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.791 -3.812 -0.087 1.00 0.00 H new ATOM 0 H1' DT B 20 -11.482 -0.268 2.440 1.00 0.00 H new ATOM 0 H3 DT B 20 -11.218 1.057 6.590 1.00 0.00 H new ATOM 0 H71 DT B 20 -6.721 -0.222 6.867 1.00 0.00 H new ATOM 0 H72 DT B 20 -7.107 -1.908 6.450 1.00 0.00 H new ATOM 0 H73 DT B 20 -6.358 -0.841 5.238 1.00 0.00 H new ATOM 0 H6 DT B 20 -8.096 -1.163 3.639 1.00 0.00 H new ATOM 329 P DA B 21 -11.322 0.227 -1.978 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.261 1.331 -2.273 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.590 -1.124 -2.505 1.00 0.00 O ATOM 332 O5' DA B 21 -9.903 0.671 -2.506 1.00 0.00 O ATOM 333 C5' DA B 21 -9.359 1.935 -2.154 1.00 0.00 C ATOM 334 C4' DA B 21 -7.867 1.832 -1.833 1.00 0.00 C ATOM 335 O4' DA B 21 -7.617 1.459 -0.497 1.00 0.00 O ATOM 336 C3' DA B 21 -7.054 0.846 -2.701 1.00 0.00 C ATOM 337 O3' DA B 21 -6.141 1.502 -3.578 1.00 0.00 O ATOM 338 C2' DA B 21 -6.379 0.018 -1.591 1.00 0.00 C ATOM 339 C1' DA B 21 -6.279 1.022 -0.489 1.00 0.00 C ATOM 340 N9 DA B 21 -5.864 0.500 0.821 1.00 0.00 N ATOM 341 C8 DA B 21 -6.047 -0.746 1.329 1.00 0.00 C ATOM 342 N7 DA B 21 -5.632 -0.894 2.565 1.00 0.00 N ATOM 343 C5 DA B 21 -5.071 0.366 2.861 1.00 0.00 C ATOM 344 C6 DA B 21 -4.433 0.974 3.977 1.00 0.00 C ATOM 345 N6 DA B 21 -4.164 0.398 5.136 1.00 0.00 N ATOM 346 N1 DA B 21 -4.067 2.259 3.956 1.00 0.00 N ATOM 347 C2 DA B 21 -4.230 2.922 2.813 1.00 0.00 C ATOM 348 N3 DA B 21 -4.792 2.490 1.693 1.00 0.00 N ATOM 349 C4 DA B 21 -5.193 1.201 1.786 1.00 0.00 C ATOM 0 H5' DA B 21 -9.892 2.334 -1.291 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.508 2.638 -2.974 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.536 2.848 -2.047 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.637 0.254 -3.406 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.976 -0.848 -1.304 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.401 -0.356 -1.895 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.506 1.775 -0.644 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.497 -1.548 0.763 1.00 0.00 H new ATOM 0 H61 DA B 21 -3.700 0.928 5.874 1.00 0.00 H new ATOM 0 H62 DA B 21 -4.420 -0.577 5.293 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.859 3.936 2.796 1.00 0.00 H new ATOM 361 P DC B 22 -6.631 2.618 -4.637 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.015 2.296 -5.053 1.00 0.00 O ATOM 363 OP2 DC B 22 -5.633 2.855 -5.697 1.00 0.00 O ATOM 364 O5' DC B 22 -6.643 3.892 -3.688 1.00 0.00 O ATOM 365 C5' DC B 22 -7.294 5.110 -3.985 1.00 0.00 C ATOM 366 C4' DC B 22 -7.091 6.079 -2.809 1.00 0.00 C ATOM 367 O4' DC B 22 -7.899 5.716 -1.679 1.00 0.00 O ATOM 368 C3' DC B 22 -5.624 6.093 -2.333 1.00 0.00 C ATOM 369 O3' DC B 22 -5.171 7.430 -2.129 1.00 0.00 O ATOM 370 C2' DC B 22 -5.737 5.341 -1.002 1.00 0.00 C ATOM 371 C1' DC B 22 -7.095 5.846 -0.514 1.00 0.00 C ATOM 372 N1 DC B 22 -7.694 5.154 0.675 1.00 0.00 N ATOM 373 C2 DC B 22 -8.548 5.867 1.528 1.00 0.00 C ATOM 374 O2 DC B 22 -8.755 7.070 1.359 1.00 0.00 O ATOM 375 N3 DC B 22 -9.133 5.282 2.607 1.00 0.00 N ATOM 376 C4 DC B 22 -8.858 4.014 2.853 1.00 0.00 C ATOM 377 N4 DC B 22 -9.443 3.473 3.884 1.00 0.00 N ATOM 378 C5 DC B 22 -7.956 3.255 2.068 1.00 0.00 C ATOM 379 C6 DC B 22 -7.386 3.862 0.999 1.00 0.00 C ATOM 0 H5' DC B 22 -8.357 4.938 -4.154 1.00 0.00 H new ATOM 0 H5'' DC B 22 -6.891 5.540 -4.902 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.379 7.062 -3.181 1.00 0.00 H new ATOM 0 H3' DC B 22 -4.916 5.655 -3.036 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.720 4.259 -1.134 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.929 5.591 -0.314 1.00 0.00 H new ATOM 0 H1' DC B 22 -7.007 6.857 -0.117 1.00 0.00 H new ATOM 0 H41 DC B 22 -9.264 2.496 4.117 1.00 0.00 H new ATOM 0 H42 DC B 22 -10.079 4.026 4.458 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.730 2.228 2.313 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.677 3.317 0.393 1.00 0.00 H new ATOM 391 P DG B 23 -4.625 8.371 -3.317 1.00 0.00 P ATOM 392 OP1 DG B 23 -4.837 9.762 -2.873 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.164 7.955 -4.634 1.00 0.00 O ATOM 394 O5' DG B 23 -3.055 8.128 -3.358 1.00 0.00 O ATOM 395 C5' DG B 23 -2.520 6.968 -3.974 1.00 0.00 C ATOM 396 C4' DG B 23 -1.427 6.268 -3.166 1.00 0.00 C ATOM 397 O4' DG B 23 -0.162 6.364 -3.808 1.00 0.00 O ATOM 398 C3' DG B 23 -1.151 6.778 -1.753 1.00 0.00 C ATOM 399 O3' DG B 23 -2.146 6.375 -0.816 1.00 0.00 O ATOM 400 C2' DG B 23 0.182 6.073 -1.517 1.00 0.00 C ATOM 401 C1' DG B 23 0.735 5.750 -2.904 1.00 0.00 C ATOM 402 N9 DG B 23 2.162 6.144 -2.991 1.00 0.00 N ATOM 403 C8 DG B 23 3.189 5.374 -2.520 1.00 0.00 C ATOM 404 N7 DG B 23 4.374 5.909 -2.627 1.00 0.00 N ATOM 405 C5 DG B 23 4.106 7.179 -3.154 1.00 0.00 C ATOM 406 C6 DG B 23 4.989 8.285 -3.435 1.00 0.00 C ATOM 407 O6 DG B 23 6.212 8.385 -3.292 1.00 0.00 O ATOM 408 N1 DG B 23 4.338 9.389 -3.934 1.00 0.00 N ATOM 409 C2 DG B 23 2.999 9.461 -4.101 1.00 0.00 C ATOM 410 N2 DG B 23 2.541 10.595 -4.558 1.00 0.00 N ATOM 411 N3 DG B 23 2.132 8.474 -3.857 1.00 0.00 N ATOM 412 C4 DG B 23 2.748 7.342 -3.376 1.00 0.00 C ATOM 0 H5' DG B 23 -2.115 7.243 -4.948 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.330 6.261 -4.154 1.00 0.00 H new ATOM 0 H4' DG B 23 -1.843 5.263 -3.102 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.145 7.862 -1.640 1.00 0.00 H new ATOM 0 H2' DG B 23 0.869 6.712 -0.961 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.045 5.165 -0.930 1.00 0.00 H new ATOM 0 H1' DG B 23 0.775 4.688 -3.148 1.00 0.00 H new ATOM 0 H8 DG B 23 3.031 4.395 -2.091 1.00 0.00 H new ATOM 0 H1 DG B 23 4.899 10.201 -4.193 1.00 0.00 H new ATOM 0 H21 DG B 23 1.539 10.717 -4.708 1.00 0.00 H new ATOM 0 H22 DG B 23 3.185 11.359 -4.765 1.00 0.00 H new ATOM 424 P DC B 24 -2.069 6.808 0.716 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.414 6.656 1.313 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.527 8.181 0.723 1.00 0.00 O ATOM 427 O5' DC B 24 -1.027 5.827 1.419 1.00 0.00 O ATOM 428 C5' DC B 24 -0.674 5.987 2.783 1.00 0.00 C ATOM 429 C4' DC B 24 0.787 5.616 3.079 1.00 0.00 C ATOM 430 O4' DC B 24 1.056 4.232 3.236 1.00 0.00 O ATOM 431 C3' DC B 24 1.778 6.134 2.037 1.00 0.00 C ATOM 432 O3' DC B 24 2.736 6.871 2.765 1.00 0.00 O ATOM 433 C2' DC B 24 2.385 4.873 1.437 1.00 0.00 C ATOM 434 C1' DC B 24 1.580 3.702 2.032 1.00 0.00 C ATOM 435 N1 DC B 24 0.484 3.106 1.198 1.00 0.00 N ATOM 436 C2 DC B 24 -0.639 2.516 1.797 1.00 0.00 C ATOM 437 O2 DC B 24 -0.622 2.144 2.975 1.00 0.00 O ATOM 438 N3 DC B 24 -1.752 2.277 1.075 1.00 0.00 N ATOM 439 C4 DC B 24 -1.691 2.430 -0.230 1.00 0.00 C ATOM 440 N4 DC B 24 -2.827 2.370 -0.850 1.00 0.00 N ATOM 441 C5 DC B 24 -0.476 2.685 -0.913 1.00 0.00 C ATOM 442 C6 DC B 24 0.592 3.015 -0.159 1.00 0.00 C ATOM 0 H5' DC B 24 -1.330 5.369 3.396 1.00 0.00 H new ATOM 0 H5'' DC B 24 -0.845 7.023 3.077 1.00 0.00 H new ATOM 0 H4' DC B 24 0.929 6.113 4.039 1.00 0.00 H new ATOM 0 H3' DC B 24 1.359 6.764 1.252 1.00 0.00 H new ATOM 0 H2' DC B 24 2.315 4.884 0.349 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.442 4.789 1.688 1.00 0.00 H new ATOM 0 H1' DC B 24 2.249 2.848 2.138 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.861 2.480 -1.864 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.687 2.213 -0.325 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.408 2.618 -1.989 1.00 0.00 H new ATOM 0 H6 DC B 24 1.542 3.209 -0.634 1.00 0.00 H new ATOM 454 P DC B 25 3.331 8.255 2.284 1.00 0.00 P ATOM 455 OP1 DC B 25 3.418 9.114 3.484 1.00 0.00 O ATOM 456 OP2 DC B 25 2.602 8.782 1.108 1.00 0.00 O ATOM 457 O5' DC B 25 4.799 7.847 1.848 1.00 0.00 O ATOM 458 C5' DC B 25 5.772 7.525 2.836 1.00 0.00 C ATOM 459 C4' DC B 25 7.085 6.982 2.264 1.00 0.00 C ATOM 460 O4' DC B 25 6.981 5.578 2.002 1.00 0.00 O ATOM 461 C3' DC B 25 7.502 7.675 0.949 1.00 0.00 C ATOM 462 O3' DC B 25 8.884 8.020 0.947 1.00 0.00 O ATOM 463 C2' DC B 25 7.197 6.565 -0.023 1.00 0.00 C ATOM 464 C1' DC B 25 7.671 5.370 0.790 1.00 0.00 C ATOM 465 N1 DC B 25 7.338 4.138 0.049 1.00 0.00 N ATOM 466 C2 DC B 25 8.383 3.358 -0.476 1.00 0.00 C ATOM 467 O2 DC B 25 9.549 3.452 -0.087 1.00 0.00 O ATOM 468 N3 DC B 25 8.157 2.483 -1.482 1.00 0.00 N ATOM 469 C4 DC B 25 6.939 2.417 -1.978 1.00 0.00 C ATOM 470 N4 DC B 25 6.740 1.497 -2.860 1.00 0.00 N ATOM 471 C5 DC B 25 5.869 3.245 -1.550 1.00 0.00 C ATOM 472 C6 DC B 25 6.091 4.063 -0.502 1.00 0.00 C ATOM 0 H5' DC B 25 5.352 6.786 3.518 1.00 0.00 H new ATOM 0 H5'' DC B 25 5.986 8.417 3.425 1.00 0.00 H new ATOM 0 H4' DC B 25 7.841 7.185 3.022 1.00 0.00 H new ATOM 0 H3' DC B 25 7.003 8.622 0.743 1.00 0.00 H new ATOM 0 H2' DC B 25 6.137 6.507 -0.271 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.739 6.672 -0.963 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.111 8.455 0.099 1.00 0.00 H new ATOM 0 H1' DC B 25 8.740 5.268 0.974 1.00 0.00 H new ATOM 0 H41 DC B 25 5.819 1.389 -3.286 1.00 0.00 H new ATOM 0 H42 DC B 25 7.503 0.877 -3.132 1.00 0.00 H new ATOM 0 H5 DC B 25 4.910 3.221 -2.047 1.00 0.00 H new ATOM 0 H6 DC B 25 5.284 4.658 -0.099 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.415 -5.163 -3.728 1.00 0.00 ZN