USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, 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 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+ -165:sc= 0 (180deg=-0.357) USER MOD Single : A 5 LYS NZ :NH3+ 148:sc= -0.125 (180deg=-0.906) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0387) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 13 MET CE :methyl 158:sc= 0 (180deg=-0.381) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 46:sc= 1.29 USER MOD Single : B 20 DT C7 :methyl -30:sc= 0 (180deg=-0.401) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.801 -7.378 -13.757 1.00 0.00 N ATOM 2 CA LYS A 1 4.750 -8.390 -14.031 1.00 0.00 C ATOM 3 C LYS A 1 3.544 -8.313 -13.066 1.00 0.00 C ATOM 4 O LYS A 1 2.418 -8.594 -13.487 1.00 0.00 O ATOM 5 CB LYS A 1 5.378 -9.799 -14.094 1.00 0.00 C ATOM 6 CG LYS A 1 4.592 -10.795 -14.967 1.00 0.00 C ATOM 7 CD LYS A 1 4.581 -10.500 -16.483 1.00 0.00 C ATOM 8 CE LYS A 1 5.757 -11.058 -17.301 1.00 0.00 C ATOM 9 NZ LYS A 1 7.055 -10.394 -17.023 1.00 0.00 N ATOM 0 H1 LYS A 1 6.577 -7.489 -14.441 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.396 -6.424 -13.845 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.168 -7.511 -12.793 1.00 0.00 H new ATOM 0 HA LYS A 1 4.324 -8.160 -15.008 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.394 -9.716 -14.480 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.453 -10.198 -13.082 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.008 -11.791 -14.813 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.561 -10.823 -14.614 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.656 -10.898 -16.901 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.553 -9.419 -16.620 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.855 -12.124 -17.096 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.529 -10.957 -18.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.735 -10.635 -17.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.919 -9.363 -16.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.421 -10.718 -16.105 1.00 0.00 H new ATOM 25 N GLY A 2 3.735 -7.948 -11.790 1.00 0.00 N ATOM 26 CA GLY A 2 2.678 -7.798 -10.767 1.00 0.00 C ATOM 27 C GLY A 2 3.051 -6.808 -9.647 1.00 0.00 C ATOM 28 O GLY A 2 3.981 -6.016 -9.819 1.00 0.00 O ATOM 0 H GLY A 2 4.664 -7.740 -11.423 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.760 -7.461 -11.249 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.468 -8.772 -10.326 1.00 0.00 H new ATOM 32 N CYS A 3 2.352 -6.850 -8.504 1.00 0.00 N ATOM 33 CA CYS A 3 2.729 -6.118 -7.294 1.00 0.00 C ATOM 34 C CYS A 3 4.082 -6.599 -6.758 1.00 0.00 C ATOM 35 O CYS A 3 4.372 -7.801 -6.710 1.00 0.00 O ATOM 36 CB CYS A 3 1.580 -6.216 -6.282 1.00 0.00 C ATOM 37 SG CYS A 3 1.855 -5.318 -4.735 1.00 0.00 S ATOM 0 H CYS A 3 1.500 -7.400 -8.396 1.00 0.00 H new ATOM 0 HA CYS A 3 2.878 -5.061 -7.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.670 -5.838 -6.748 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.407 -7.267 -6.050 1.00 0.00 H new ATOM 42 N TRP A 4 4.908 -5.633 -6.363 1.00 0.00 N ATOM 43 CA TRP A 4 6.231 -5.852 -5.772 1.00 0.00 C ATOM 44 C TRP A 4 6.181 -5.814 -4.241 1.00 0.00 C ATOM 45 O TRP A 4 7.083 -6.334 -3.576 1.00 0.00 O ATOM 46 CB TRP A 4 7.214 -4.826 -6.353 1.00 0.00 C ATOM 47 CG TRP A 4 7.329 -4.821 -7.853 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.209 -5.905 -8.649 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.570 -3.702 -8.762 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.351 -5.544 -9.970 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.585 -4.195 -10.101 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.807 -2.325 -8.595 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.826 -3.369 -11.207 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.043 -1.478 -9.694 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.053 -1.998 -11.002 1.00 0.00 C ATOM 0 H TRP A 4 4.670 -4.645 -6.447 1.00 0.00 H new ATOM 0 HA TRP A 4 6.581 -6.852 -6.030 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.911 -3.832 -6.025 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.201 -5.014 -5.930 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.028 -6.911 -8.300 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.290 -6.195 -10.753 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.808 -1.908 -7.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.837 -3.782 -12.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.217 -0.424 -9.533 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.234 -1.346 -11.844 1.00 0.00 H new ATOM 66 N LYS A 5 5.110 -5.240 -3.676 1.00 0.00 N ATOM 67 CA LYS A 5 4.882 -5.117 -2.234 1.00 0.00 C ATOM 68 C LYS A 5 4.490 -6.461 -1.642 1.00 0.00 C ATOM 69 O LYS A 5 5.296 -7.100 -0.970 1.00 0.00 O ATOM 70 CB LYS A 5 3.817 -4.027 -1.961 1.00 0.00 C ATOM 71 CG LYS A 5 4.193 -2.642 -2.499 1.00 0.00 C ATOM 72 CD LYS A 5 5.504 -2.110 -1.911 1.00 0.00 C ATOM 73 CE LYS A 5 5.480 -1.842 -0.400 1.00 0.00 C ATOM 74 NZ LYS A 5 5.744 -3.006 0.472 1.00 0.00 N ATOM 0 H LYS A 5 4.355 -4.836 -4.230 1.00 0.00 H new ATOM 0 HA LYS A 5 5.806 -4.808 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.872 -4.336 -2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.652 -3.956 -0.886 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.281 -2.691 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.389 -1.940 -2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.297 -2.827 -2.124 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.765 -1.184 -2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.218 -1.072 -0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.504 -1.433 -0.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.227 -2.689 1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.844 -3.462 0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.347 -3.687 -0.032 1.00 0.00 H new ATOM 88 N CYS A 6 3.279 -6.892 -1.965 1.00 0.00 N ATOM 89 CA CYS A 6 2.616 -8.068 -1.421 1.00 0.00 C ATOM 90 C CYS A 6 2.770 -9.312 -2.319 1.00 0.00 C ATOM 91 O CYS A 6 2.799 -10.443 -1.832 1.00 0.00 O ATOM 92 CB CYS A 6 1.162 -7.658 -1.163 1.00 0.00 C ATOM 93 SG CYS A 6 0.322 -7.076 -2.669 1.00 0.00 S ATOM 0 H CYS A 6 2.702 -6.404 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 6 3.082 -8.386 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.616 -8.507 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.139 -6.870 -0.411 1.00 0.00 H new ATOM 98 N GLY A 7 2.958 -9.103 -3.625 1.00 0.00 N ATOM 99 CA GLY A 7 3.085 -10.176 -4.617 1.00 0.00 C ATOM 100 C GLY A 7 1.769 -10.540 -5.317 1.00 0.00 C ATOM 101 O GLY A 7 1.623 -11.655 -5.828 1.00 0.00 O ATOM 0 H GLY A 7 3.027 -8.169 -4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.814 -9.876 -5.370 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.481 -11.065 -4.126 1.00 0.00 H new ATOM 105 N LYS A 8 0.813 -9.605 -5.312 1.00 0.00 N ATOM 106 CA LYS A 8 -0.524 -9.694 -5.910 1.00 0.00 C ATOM 107 C LYS A 8 -0.657 -8.954 -7.222 1.00 0.00 C ATOM 108 O LYS A 8 -0.680 -7.731 -7.295 1.00 0.00 O ATOM 109 CB LYS A 8 -1.524 -9.166 -4.874 1.00 0.00 C ATOM 110 CG LYS A 8 -1.708 -10.151 -3.703 1.00 0.00 C ATOM 111 CD LYS A 8 -2.804 -9.689 -2.738 1.00 0.00 C ATOM 112 CE LYS A 8 -2.823 -10.498 -1.427 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.940 -9.912 -0.387 1.00 0.00 N ATOM 0 H LYS A 8 0.963 -8.704 -4.859 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.723 -10.736 -6.161 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.178 -8.206 -4.491 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.486 -8.989 -5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.960 -11.137 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.767 -10.253 -3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.657 -8.634 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.774 -9.776 -3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.844 -10.546 -1.048 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.510 -11.522 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.089 -10.409 0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.947 -10.013 -0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.165 -8.904 -0.268 1.00 0.00 H new ATOM 127 N GLU A 9 -0.829 -9.730 -8.275 1.00 0.00 N ATOM 128 CA GLU A 9 -1.055 -9.222 -9.607 1.00 0.00 C ATOM 129 C GLU A 9 -2.329 -8.376 -9.722 1.00 0.00 C ATOM 130 O GLU A 9 -3.260 -8.438 -8.909 1.00 0.00 O ATOM 131 CB GLU A 9 -1.106 -10.362 -10.616 1.00 0.00 C ATOM 132 CG GLU A 9 -0.042 -11.453 -10.425 1.00 0.00 C ATOM 133 CD GLU A 9 0.005 -12.458 -11.583 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.042 -12.064 -12.775 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.055 -13.675 -11.304 1.00 0.00 O ATOM 0 H GLU A 9 -0.815 -10.749 -8.224 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.212 -8.568 -9.828 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.091 -10.825 -10.567 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.000 -9.945 -11.617 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.936 -10.984 -10.319 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.241 -11.987 -9.496 1.00 0.00 H new ATOM 142 N GLY A 10 -2.359 -7.578 -10.779 1.00 0.00 N ATOM 143 CA GLY A 10 -3.409 -6.615 -11.072 1.00 0.00 C ATOM 144 C GLY A 10 -3.021 -5.176 -10.687 1.00 0.00 C ATOM 145 O GLY A 10 -3.486 -4.227 -11.316 1.00 0.00 O ATOM 0 H GLY A 10 -1.622 -7.584 -11.484 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.643 -6.651 -12.136 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.315 -6.898 -10.537 1.00 0.00 H new ATOM 149 N HIS A 11 -2.119 -5.011 -9.712 1.00 0.00 N ATOM 150 CA HIS A 11 -1.641 -3.716 -9.207 1.00 0.00 C ATOM 151 C HIS A 11 -0.102 -3.636 -9.071 1.00 0.00 C ATOM 152 O HIS A 11 0.599 -4.484 -9.625 1.00 0.00 O ATOM 153 CB HIS A 11 -2.366 -3.409 -7.891 1.00 0.00 C ATOM 154 CG HIS A 11 -2.159 -4.391 -6.768 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.910 -5.486 -6.429 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.290 -4.193 -5.748 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.444 -5.962 -5.258 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.388 -5.237 -4.812 1.00 0.00 N ATOM 0 H HIS A 11 -1.686 -5.802 -9.236 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.881 -2.948 -9.942 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.048 -2.425 -7.547 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.435 -3.345 -8.096 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.685 -5.872 -6.968 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.617 -3.352 -5.666 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.859 -6.814 -4.740 1.00 0.00 H new ATOM 166 N GLN A 12 0.428 -2.601 -8.394 1.00 0.00 N ATOM 167 CA GLN A 12 1.863 -2.397 -8.164 1.00 0.00 C ATOM 168 C GLN A 12 2.176 -1.793 -6.786 1.00 0.00 C ATOM 169 O GLN A 12 2.836 -2.438 -5.978 1.00 0.00 O ATOM 170 CB GLN A 12 2.462 -1.543 -9.284 1.00 0.00 C ATOM 171 CG GLN A 12 4.009 -1.609 -9.276 1.00 0.00 C ATOM 172 CD GLN A 12 4.641 -0.245 -9.555 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.220 0.402 -8.693 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.515 0.285 -10.748 1.00 0.00 N ATOM 0 H GLN A 12 -0.148 -1.867 -7.983 1.00 0.00 H new ATOM 0 HA GLN A 12 2.328 -3.383 -8.174 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.086 -1.887 -10.247 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.139 -0.508 -9.167 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.351 -1.976 -8.309 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.345 -2.325 -10.026 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.037 -0.230 -11.487 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.895 1.213 -10.937 1.00 0.00 H new ATOM 183 N MET A 13 1.723 -0.559 -6.525 1.00 0.00 N ATOM 184 CA MET A 13 1.863 0.130 -5.228 1.00 0.00 C ATOM 185 C MET A 13 0.687 1.069 -4.967 1.00 0.00 C ATOM 186 O MET A 13 0.114 1.000 -3.888 1.00 0.00 O ATOM 187 CB MET A 13 3.165 0.949 -5.133 1.00 0.00 C ATOM 188 CG MET A 13 4.444 0.130 -5.314 1.00 0.00 C ATOM 189 SD MET A 13 5.970 1.107 -5.380 1.00 0.00 S ATOM 190 CE MET A 13 7.152 -0.263 -5.275 1.00 0.00 C ATOM 0 H MET A 13 1.237 0.003 -7.224 1.00 0.00 H new ATOM 0 HA MET A 13 1.886 -0.659 -4.477 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.141 1.734 -5.889 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.199 1.442 -4.162 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.521 -0.583 -4.493 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.360 -0.450 -6.233 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.113 0.054 -5.681 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.277 -0.557 -4.233 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.778 -1.111 -5.848 1.00 0.00 H new ATOM 200 N LYS A 14 0.275 1.896 -5.948 1.00 0.00 N ATOM 201 CA LYS A 14 -0.877 2.831 -5.878 1.00 0.00 C ATOM 202 C LYS A 14 -2.066 2.260 -5.120 1.00 0.00 C ATOM 203 O LYS A 14 -2.687 2.895 -4.280 1.00 0.00 O ATOM 204 CB LYS A 14 -1.439 3.091 -7.303 1.00 0.00 C ATOM 205 CG LYS A 14 -2.218 4.421 -7.419 1.00 0.00 C ATOM 206 CD LYS A 14 -2.969 4.542 -8.757 1.00 0.00 C ATOM 207 CE LYS A 14 -4.164 5.514 -8.720 1.00 0.00 C ATOM 208 NZ LYS A 14 -3.789 6.945 -8.804 1.00 0.00 N ATOM 0 H LYS A 14 0.751 1.936 -6.849 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.487 3.720 -5.383 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.614 3.097 -8.016 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.096 2.267 -7.583 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.930 4.496 -6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.525 5.256 -7.317 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.270 4.871 -9.526 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.326 3.555 -9.052 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.835 5.277 -9.545 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.722 5.350 -7.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.647 7.531 -8.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.173 7.190 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.283 7.119 -9.696 1.00 0.00 H new ATOM 222 N ASP A 15 -2.372 1.043 -5.524 1.00 0.00 N ATOM 223 CA ASP A 15 -3.609 0.337 -5.296 1.00 0.00 C ATOM 224 C ASP A 15 -3.470 -0.674 -4.160 1.00 0.00 C ATOM 225 O ASP A 15 -4.464 -1.220 -3.686 1.00 0.00 O ATOM 226 CB ASP A 15 -3.851 -0.410 -6.602 1.00 0.00 C ATOM 227 CG ASP A 15 -5.323 -0.669 -6.936 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.988 -1.472 -6.235 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.803 -0.115 -7.958 1.00 0.00 O ATOM 0 H ASP A 15 -1.709 0.483 -6.060 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.416 1.015 -5.019 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.404 0.159 -7.417 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.330 -1.367 -6.558 1.00 0.00 H new ATOM 234 N CYS A 16 -2.222 -0.974 -3.795 1.00 0.00 N ATOM 235 CA CYS A 16 -1.903 -1.947 -2.784 1.00 0.00 C ATOM 236 C CYS A 16 -2.273 -1.366 -1.395 1.00 0.00 C ATOM 237 O CYS A 16 -2.422 -0.159 -1.220 1.00 0.00 O ATOM 238 CB CYS A 16 -0.421 -2.317 -2.943 1.00 0.00 C ATOM 239 SG CYS A 16 -0.197 -4.002 -2.331 1.00 0.00 S ATOM 0 H CYS A 16 -1.401 -0.533 -4.209 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.477 -2.868 -2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.121 -2.248 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.207 -1.622 -2.385 1.00 0.00 H new ATOM 244 N THR A 17 -2.371 -2.200 -0.363 1.00 0.00 N ATOM 245 CA THR A 17 -2.516 -1.745 1.039 1.00 0.00 C ATOM 246 C THR A 17 -1.179 -1.234 1.634 1.00 0.00 C ATOM 247 O THR A 17 -1.088 -0.887 2.816 1.00 0.00 O ATOM 248 CB THR A 17 -3.232 -2.848 1.852 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.428 -2.533 3.211 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.538 -4.208 1.850 1.00 0.00 C ATOM 0 H THR A 17 -2.353 -3.215 -0.464 1.00 0.00 H new ATOM 0 HA THR A 17 -3.152 -0.861 1.086 1.00 0.00 H new ATOM 0 HB THR A 17 -4.181 -2.904 1.319 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.773 -1.619 3.288 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.117 -4.913 2.447 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.462 -4.576 0.827 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.539 -4.107 2.275 1.00 0.00 H new ATOM 258 N GLU A 18 -0.116 -1.174 0.817 1.00 0.00 N ATOM 259 CA GLU A 18 1.287 -1.003 1.222 1.00 0.00 C ATOM 260 C GLU A 18 2.043 0.034 0.339 1.00 0.00 C ATOM 261 O GLU A 18 2.122 -0.095 -0.880 1.00 0.00 O ATOM 262 CB GLU A 18 1.972 -2.388 1.175 1.00 0.00 C ATOM 263 CG GLU A 18 1.406 -3.429 2.170 1.00 0.00 C ATOM 264 CD GLU A 18 1.733 -3.135 3.647 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.859 -2.668 3.951 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.870 -3.375 4.534 1.00 0.00 O ATOM 0 H GLU A 18 -0.218 -1.247 -0.195 1.00 0.00 H new ATOM 0 HA GLU A 18 1.317 -0.601 2.235 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.883 -2.787 0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.036 -2.258 1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.323 -3.477 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.798 -4.413 1.912 1.00 0.00 H new ATOM 273 N ARG A 19 2.626 1.035 1.017 1.00 0.00 N ATOM 274 CA ARG A 19 3.656 2.047 0.616 1.00 0.00 C ATOM 275 C ARG A 19 4.595 1.730 -0.555 1.00 0.00 C ATOM 276 O ARG A 19 5.473 0.884 -0.392 1.00 0.00 O ATOM 277 CB ARG A 19 4.374 2.350 1.951 1.00 0.00 C ATOM 278 CG ARG A 19 5.202 1.195 2.540 1.00 0.00 C ATOM 279 CD ARG A 19 5.146 1.236 4.069 1.00 0.00 C ATOM 280 NE ARG A 19 5.663 -0.010 4.630 1.00 0.00 N ATOM 281 CZ ARG A 19 5.487 -0.444 5.852 1.00 0.00 C ATOM 282 NH1 ARG A 19 4.886 0.248 6.767 1.00 0.00 N ATOM 283 NH2 ARG A 19 5.930 -1.607 6.194 1.00 0.00 N ATOM 284 OXT ARG A 19 4.520 2.524 -1.544 1.00 0.00 O ATOM 0 H ARG A 19 2.361 1.186 1.990 1.00 0.00 H new ATOM 0 HA ARG A 19 3.168 2.906 0.155 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.033 3.206 1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.626 2.648 2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.818 0.241 2.179 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.236 1.270 2.204 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.730 2.079 4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.119 1.392 4.398 1.00 0.00 H new ATOM 0 HE ARG A 19 6.216 -0.600 4.008 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.525 1.177 6.549 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.774 -0.136 7.705 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.417 -2.188 5.512 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.793 -1.945 7.146 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.272 -2.841 1.568 1.00 0.00 O ATOM 300 C5' DT B 20 -9.696 -2.909 1.642 1.00 0.00 C ATOM 301 C4' DT B 20 -10.358 -1.676 2.288 1.00 0.00 C ATOM 302 O4' DT B 20 -9.994 -1.518 3.659 1.00 0.00 O ATOM 303 C3' DT B 20 -10.023 -0.345 1.596 1.00 0.00 C ATOM 304 O3' DT B 20 -11.183 0.316 1.096 1.00 0.00 O ATOM 305 C2' DT B 20 -9.454 0.518 2.717 1.00 0.00 C ATOM 306 C1' DT B 20 -10.099 -0.132 3.939 1.00 0.00 C ATOM 307 N1 DT B 20 -9.492 0.265 5.243 1.00 0.00 N ATOM 308 C2 DT B 20 -10.251 1.063 6.118 1.00 0.00 C ATOM 309 O2 DT B 20 -11.387 1.471 5.866 1.00 0.00 O ATOM 310 N3 DT B 20 -9.653 1.438 7.301 1.00 0.00 N ATOM 311 C4 DT B 20 -8.394 1.069 7.717 1.00 0.00 C ATOM 312 O4 DT B 20 -7.990 1.466 8.809 1.00 0.00 O ATOM 313 C5 DT B 20 -7.656 0.236 6.767 1.00 0.00 C ATOM 314 C7 DT B 20 -6.259 -0.244 7.116 1.00 0.00 C ATOM 315 C6 DT B 20 -8.209 -0.122 5.576 1.00 0.00 C ATOM 0 H5' DT B 20 -9.977 -3.796 2.209 1.00 0.00 H new ATOM 0 H5'' DT B 20 -10.095 -3.035 0.635 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.422 -1.884 2.180 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.356 -0.511 0.750 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.365 0.479 2.755 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.732 1.567 2.612 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.927 -3.657 1.149 1.00 0.00 H new ATOM 0 H1' DT B 20 -11.129 0.194 4.080 1.00 0.00 H new ATOM 0 H3 DT B 20 -10.190 2.042 7.923 1.00 0.00 H new ATOM 0 H71 DT B 20 -5.775 0.485 7.766 1.00 0.00 H new ATOM 0 H72 DT B 20 -6.322 -1.203 7.631 1.00 0.00 H new ATOM 0 H73 DT B 20 -5.675 -0.360 6.203 1.00 0.00 H new ATOM 0 H6 DT B 20 -7.636 -0.718 4.881 1.00 0.00 H new ATOM 329 P DA B 21 -11.546 0.256 -0.455 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.565 1.283 -0.762 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.784 -1.147 -0.849 1.00 0.00 O ATOM 332 O5' DA B 21 -10.203 0.711 -1.128 1.00 0.00 O ATOM 333 C5' DA B 21 -9.638 1.993 -0.905 1.00 0.00 C ATOM 334 C4' DA B 21 -8.108 1.900 -0.812 1.00 0.00 C ATOM 335 O4' DA B 21 -7.709 1.729 0.534 1.00 0.00 O ATOM 336 C3' DA B 21 -7.433 0.733 -1.572 1.00 0.00 C ATOM 337 O3' DA B 21 -6.688 1.106 -2.727 1.00 0.00 O ATOM 338 C2' DA B 21 -6.568 0.134 -0.459 1.00 0.00 C ATOM 339 C1' DA B 21 -6.381 1.267 0.504 1.00 0.00 C ATOM 340 N9 DA B 21 -5.868 0.860 1.828 1.00 0.00 N ATOM 341 C8 DA B 21 -5.861 -0.390 2.377 1.00 0.00 C ATOM 342 N7 DA B 21 -5.187 -0.489 3.495 1.00 0.00 N ATOM 343 C5 DA B 21 -4.711 0.818 3.696 1.00 0.00 C ATOM 344 C6 DA B 21 -3.897 1.475 4.658 1.00 0.00 C ATOM 345 N6 DA B 21 -3.287 0.911 5.682 1.00 0.00 N ATOM 346 N1 DA B 21 -3.662 2.784 4.591 1.00 0.00 N ATOM 347 C2 DA B 21 -4.151 3.444 3.547 1.00 0.00 C ATOM 348 N3 DA B 21 -4.914 2.975 2.575 1.00 0.00 N ATOM 349 C4 DA B 21 -5.149 1.646 2.698 1.00 0.00 C ATOM 0 H5' DA B 21 -10.039 2.418 0.015 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.918 2.666 -1.715 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.789 2.835 -1.272 1.00 0.00 H new ATOM 0 H3' DA B 21 -8.150 0.045 -2.020 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.059 -0.716 0.015 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.613 -0.224 -0.844 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.628 2.001 0.217 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.370 -1.229 1.926 1.00 0.00 H new ATOM 0 H61 DA B 21 -2.724 1.478 6.316 1.00 0.00 H new ATOM 0 H62 DA B 21 -3.379 -0.092 5.841 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.894 4.491 3.485 1.00 0.00 H new ATOM 361 P DC B 22 -7.313 2.065 -3.853 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.778 1.912 -3.811 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.651 1.764 -5.132 1.00 0.00 O ATOM 364 O5' DC B 22 -6.887 3.492 -3.298 1.00 0.00 O ATOM 365 C5' DC B 22 -7.646 4.664 -3.542 1.00 0.00 C ATOM 366 C4' DC B 22 -7.278 5.810 -2.583 1.00 0.00 C ATOM 367 O4' DC B 22 -8.041 5.720 -1.376 1.00 0.00 O ATOM 368 C3' DC B 22 -5.789 5.825 -2.179 1.00 0.00 C ATOM 369 O3' DC B 22 -5.252 7.147 -2.217 1.00 0.00 O ATOM 370 C2' DC B 22 -5.867 5.301 -0.744 1.00 0.00 C ATOM 371 C1' DC B 22 -7.170 5.958 -0.281 1.00 0.00 C ATOM 372 N1 DC B 22 -7.788 5.468 0.987 1.00 0.00 N ATOM 373 C2 DC B 22 -8.783 6.239 1.605 1.00 0.00 C ATOM 374 O2 DC B 22 -9.146 7.319 1.137 1.00 0.00 O ATOM 375 N3 DC B 22 -9.386 5.811 2.745 1.00 0.00 N ATOM 376 C4 DC B 22 -9.016 4.658 3.259 1.00 0.00 C ATOM 377 N4 DC B 22 -9.631 4.295 4.347 1.00 0.00 N ATOM 378 C5 DC B 22 -8.013 3.836 2.688 1.00 0.00 C ATOM 379 C6 DC B 22 -7.415 4.286 1.562 1.00 0.00 C ATOM 0 H5' DC B 22 -8.707 4.435 -3.440 1.00 0.00 H new ATOM 0 H5'' DC B 22 -7.488 4.989 -4.570 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.499 6.724 -3.135 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.142 5.244 -2.836 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.913 4.213 -0.701 1.00 0.00 H new ATOM 0 H2'' DC B 22 -5.011 5.608 -0.143 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.971 6.999 -0.028 1.00 0.00 H new ATOM 0 H41 DC B 22 -9.392 3.412 4.797 1.00 0.00 H new ATOM 0 H42 DC B 22 -10.352 4.894 4.749 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.738 2.891 3.133 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.628 3.701 1.109 1.00 0.00 H new ATOM 391 P DG B 23 -4.896 7.882 -3.596 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.013 9.326 -3.310 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.676 7.321 -4.711 1.00 0.00 O ATOM 394 O5' DG B 23 -3.352 7.600 -3.886 1.00 0.00 O ATOM 395 C5' DG B 23 -2.911 6.309 -4.283 1.00 0.00 C ATOM 396 C4' DG B 23 -1.739 5.798 -3.441 1.00 0.00 C ATOM 397 O4' DG B 23 -0.533 5.736 -4.184 1.00 0.00 O ATOM 398 C3' DG B 23 -1.330 6.616 -2.224 1.00 0.00 C ATOM 399 O3' DG B 23 -2.242 6.419 -1.156 1.00 0.00 O ATOM 400 C2' DG B 23 0.031 5.974 -1.960 1.00 0.00 C ATOM 401 C1' DG B 23 0.444 5.286 -3.263 1.00 0.00 C ATOM 402 N9 DG B 23 1.865 5.538 -3.640 1.00 0.00 N ATOM 403 C8 DG B 23 2.981 4.925 -3.113 1.00 0.00 C ATOM 404 N7 DG B 23 4.107 5.280 -3.677 1.00 0.00 N ATOM 405 C5 DG B 23 3.724 6.255 -4.606 1.00 0.00 C ATOM 406 C6 DG B 23 4.511 7.080 -5.490 1.00 0.00 C ATOM 407 O6 DG B 23 5.734 7.077 -5.681 1.00 0.00 O ATOM 408 N1 DG B 23 3.755 7.984 -6.209 1.00 0.00 N ATOM 409 C2 DG B 23 2.409 8.077 -6.109 1.00 0.00 C ATOM 410 N2 DG B 23 1.804 8.967 -6.839 1.00 0.00 N ATOM 411 N3 DG B 23 1.636 7.316 -5.340 1.00 0.00 N ATOM 412 C4 DG B 23 2.354 6.426 -4.586 1.00 0.00 C ATOM 0 H5' DG B 23 -2.614 6.338 -5.331 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.741 5.607 -4.206 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.149 4.839 -3.123 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.309 7.699 -2.349 1.00 0.00 H new ATOM 0 H2' DG B 23 0.765 6.725 -1.668 1.00 0.00 H new ATOM 0 H2'' DG B 23 -0.031 5.255 -1.144 1.00 0.00 H new ATOM 0 H1' DG B 23 0.452 4.198 -3.203 1.00 0.00 H new ATOM 0 H8 DG B 23 2.931 4.212 -2.303 1.00 0.00 H new ATOM 0 H1 DG B 23 4.237 8.615 -6.849 1.00 0.00 H new ATOM 0 H21 DG B 23 0.790 9.064 -6.788 1.00 0.00 H new ATOM 0 H22 DG B 23 2.344 9.568 -7.462 1.00 0.00 H new ATOM 424 P DC B 24 -2.125 7.257 0.182 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.264 6.952 1.067 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.920 8.672 -0.192 1.00 0.00 O ATOM 427 O5' DC B 24 -0.800 6.729 0.862 1.00 0.00 O ATOM 428 C5' DC B 24 -0.547 6.944 2.236 1.00 0.00 C ATOM 429 C4' DC B 24 0.807 6.390 2.676 1.00 0.00 C ATOM 430 O4' DC B 24 0.752 4.998 2.953 1.00 0.00 O ATOM 431 C3' DC B 24 1.910 6.587 1.634 1.00 0.00 C ATOM 432 O3' DC B 24 3.019 7.315 2.174 1.00 0.00 O ATOM 433 C2' DC B 24 2.183 5.168 1.142 1.00 0.00 C ATOM 434 C1' DC B 24 1.176 4.244 1.832 1.00 0.00 C ATOM 435 N1 DC B 24 0.082 3.687 0.977 1.00 0.00 N ATOM 436 C2 DC B 24 -1.249 3.602 1.428 1.00 0.00 C ATOM 437 O2 DC B 24 -1.536 3.757 2.611 1.00 0.00 O ATOM 438 N3 DC B 24 -2.249 3.288 0.573 1.00 0.00 N ATOM 439 C4 DC B 24 -1.937 2.933 -0.647 1.00 0.00 C ATOM 440 N4 DC B 24 -2.950 2.834 -1.452 1.00 0.00 N ATOM 441 C5 DC B 24 -0.592 2.784 -1.089 1.00 0.00 C ATOM 442 C6 DC B 24 0.393 3.142 -0.240 1.00 0.00 C ATOM 0 H5' DC B 24 -1.336 6.476 2.825 1.00 0.00 H new ATOM 0 H5'' DC B 24 -0.584 8.013 2.446 1.00 0.00 H new ATOM 0 H4' DC B 24 1.044 6.958 3.576 1.00 0.00 H new ATOM 0 H3' DC B 24 1.643 7.220 0.788 1.00 0.00 H new ATOM 0 H2' DC B 24 2.078 5.110 0.059 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.204 4.869 1.379 1.00 0.00 H new ATOM 0 H1' DC B 24 1.638 3.299 2.117 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.804 2.562 -2.424 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.892 3.028 -1.112 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.368 2.397 -2.072 1.00 0.00 H new ATOM 0 H6 DC B 24 1.426 2.999 -0.520 1.00 0.00 H new ATOM 454 P DC B 25 4.026 6.753 3.302 1.00 0.00 P ATOM 455 OP1 DC B 25 3.462 5.564 3.971 1.00 0.00 O ATOM 456 OP2 DC B 25 4.496 7.882 4.132 1.00 0.00 O ATOM 457 O5' DC B 25 5.241 6.321 2.386 1.00 0.00 O ATOM 458 C5' DC B 25 6.248 5.441 2.842 1.00 0.00 C ATOM 459 C4' DC B 25 7.039 4.898 1.647 1.00 0.00 C ATOM 460 O4' DC B 25 6.215 4.643 0.501 1.00 0.00 O ATOM 461 C3' DC B 25 8.158 5.798 1.142 1.00 0.00 C ATOM 462 O3' DC B 25 9.390 5.588 1.811 1.00 0.00 O ATOM 463 C2' DC B 25 8.180 5.287 -0.294 1.00 0.00 C ATOM 464 C1' DC B 25 6.722 5.300 -0.658 1.00 0.00 C ATOM 465 N1 DC B 25 6.024 6.590 -0.943 1.00 0.00 N ATOM 466 C2 DC B 25 6.519 7.525 -1.871 1.00 0.00 C ATOM 467 O2 DC B 25 7.708 7.589 -2.189 1.00 0.00 O ATOM 468 N3 DC B 25 5.691 8.413 -2.479 1.00 0.00 N ATOM 469 C4 DC B 25 4.405 8.370 -2.193 1.00 0.00 C ATOM 470 N4 DC B 25 3.644 9.203 -2.837 1.00 0.00 N ATOM 471 C5 DC B 25 3.845 7.456 -1.265 1.00 0.00 C ATOM 472 C6 DC B 25 4.694 6.613 -0.649 1.00 0.00 C ATOM 0 H5' DC B 25 5.800 4.618 3.398 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.917 5.962 3.527 1.00 0.00 H new ATOM 0 H4' DC B 25 7.462 3.984 2.065 1.00 0.00 H new ATOM 0 H3' DC B 25 8.010 6.869 1.280 1.00 0.00 H new ATOM 0 H2' DC B 25 8.768 5.932 -0.947 1.00 0.00 H new ATOM 0 H2'' DC B 25 8.608 4.287 -0.364 1.00 0.00 H new ATOM 0 HO3' DC B 25 10.069 6.192 1.443 1.00 0.00 H new ATOM 0 H1' DC B 25 6.555 4.853 -1.638 1.00 0.00 H new ATOM 0 H41 DC B 25 2.640 9.218 -2.660 1.00 0.00 H new ATOM 0 H42 DC B 25 4.051 9.842 -3.520 1.00 0.00 H new ATOM 0 H5 DC B 25 2.784 7.437 -1.062 1.00 0.00 H new ATOM 0 H6 DC B 25 4.310 5.936 0.100 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.222 -5.371 -3.661 1.00 0.00 ZN