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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= -0.153 (180deg=-1.33!) USER MOD Single : A 5 LYS NZ :NH3+ 144:sc= 0.692 (180deg=-1.32) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 61:sc= 1.87 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.199 (180deg=-1.25) 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 5.430 -10.275 -13.865 1.00 0.00 N ATOM 2 CA LYS A 1 5.079 -8.839 -13.751 1.00 0.00 C ATOM 3 C LYS A 1 3.826 -8.667 -12.887 1.00 0.00 C ATOM 4 O LYS A 1 2.770 -9.190 -13.244 1.00 0.00 O ATOM 5 CB LYS A 1 4.914 -8.226 -15.154 1.00 0.00 C ATOM 6 CG LYS A 1 4.677 -6.710 -15.120 1.00 0.00 C ATOM 7 CD LYS A 1 4.380 -6.067 -16.483 1.00 0.00 C ATOM 8 CE LYS A 1 2.927 -6.209 -16.960 1.00 0.00 C ATOM 9 NZ LYS A 1 2.598 -7.565 -17.453 1.00 0.00 N ATOM 0 H1 LYS A 1 6.281 -10.379 -14.453 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.614 -10.664 -12.918 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.641 -10.791 -14.304 1.00 0.00 H new ATOM 0 HA LYS A 1 5.887 -8.302 -13.254 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.806 -8.436 -15.744 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.077 -8.708 -15.659 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.844 -6.503 -14.449 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.557 -6.230 -14.693 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.628 -5.007 -16.431 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.038 -6.512 -17.230 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.257 -5.957 -16.138 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.742 -5.487 -17.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.875 -7.498 -18.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.454 -8.011 -17.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.233 -8.141 -16.668 1.00 0.00 H new ATOM 25 N GLY A 2 3.912 -7.938 -11.775 1.00 0.00 N ATOM 26 CA GLY A 2 2.807 -7.716 -10.828 1.00 0.00 C ATOM 27 C GLY A 2 3.179 -6.747 -9.696 1.00 0.00 C ATOM 28 O GLY A 2 4.160 -6.008 -9.810 1.00 0.00 O ATOM 0 H GLY A 2 4.774 -7.470 -11.495 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.945 -7.323 -11.368 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.506 -8.671 -10.398 1.00 0.00 H new ATOM 32 N CYS A 3 2.424 -6.780 -8.590 1.00 0.00 N ATOM 33 CA CYS A 3 2.760 -6.078 -7.352 1.00 0.00 C ATOM 34 C CYS A 3 4.077 -6.574 -6.755 1.00 0.00 C ATOM 35 O CYS A 3 4.292 -7.776 -6.553 1.00 0.00 O ATOM 36 CB CYS A 3 1.577 -6.207 -6.384 1.00 0.00 C ATOM 37 SG CYS A 3 1.856 -5.482 -4.746 1.00 0.00 S ATOM 0 H CYS A 3 1.551 -7.304 -8.533 1.00 0.00 H new ATOM 0 HA CYS A 3 2.926 -5.021 -7.560 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.705 -5.732 -6.833 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.338 -7.264 -6.263 1.00 0.00 H new ATOM 42 N TRP A 4 4.940 -5.606 -6.458 1.00 0.00 N ATOM 43 CA TRP A 4 6.234 -5.802 -5.811 1.00 0.00 C ATOM 44 C TRP A 4 6.117 -5.789 -4.287 1.00 0.00 C ATOM 45 O TRP A 4 6.971 -6.350 -3.601 1.00 0.00 O ATOM 46 CB TRP A 4 7.195 -4.708 -6.290 1.00 0.00 C ATOM 47 CG TRP A 4 7.348 -4.565 -7.775 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.159 -5.540 -8.697 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.683 -3.366 -8.540 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.378 -5.039 -9.964 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.712 -3.701 -9.928 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.961 -2.025 -8.202 1.00 0.00 C ATOM 53 CZ2 TRP A 4 8.010 -2.763 -10.925 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.272 -1.075 -9.193 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.300 -1.442 -10.550 1.00 0.00 C ATOM 0 H TRP A 4 4.750 -4.626 -6.669 1.00 0.00 H new ATOM 0 HA TRP A 4 6.619 -6.783 -6.088 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.856 -3.754 -5.887 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.178 -4.904 -5.862 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.878 -6.559 -8.473 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.302 -5.589 -10.820 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.935 -1.722 -7.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.016 -3.052 -11.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.491 -0.056 -8.909 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.545 -0.708 -11.303 1.00 0.00 H new ATOM 66 N LYS A 5 5.055 -5.175 -3.747 1.00 0.00 N ATOM 67 CA LYS A 5 4.845 -5.032 -2.304 1.00 0.00 C ATOM 68 C LYS A 5 4.498 -6.368 -1.674 1.00 0.00 C ATOM 69 O LYS A 5 5.260 -6.887 -0.858 1.00 0.00 O ATOM 70 CB LYS A 5 3.727 -4.014 -2.015 1.00 0.00 C ATOM 71 CG LYS A 5 3.958 -2.603 -2.557 1.00 0.00 C ATOM 72 CD LYS A 5 5.241 -1.965 -2.028 1.00 0.00 C ATOM 73 CE LYS A 5 5.306 -1.739 -0.512 1.00 0.00 C ATOM 74 NZ LYS A 5 5.664 -2.910 0.323 1.00 0.00 N ATOM 0 H LYS A 5 4.311 -4.760 -4.308 1.00 0.00 H new ATOM 0 HA LYS A 5 5.775 -4.669 -1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.796 -4.396 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.589 -3.951 -0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.999 -2.640 -3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.109 -1.974 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.082 -2.595 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.377 -1.004 -2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.031 -0.948 -0.317 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.335 -1.370 -0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.246 -2.598 1.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.797 -3.361 0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.200 -3.593 -0.249 1.00 0.00 H new ATOM 88 N CYS A 6 3.359 -6.904 -2.091 1.00 0.00 N ATOM 89 CA CYS A 6 2.668 -8.019 -1.461 1.00 0.00 C ATOM 90 C CYS A 6 2.673 -9.305 -2.308 1.00 0.00 C ATOM 91 O CYS A 6 2.527 -10.405 -1.770 1.00 0.00 O ATOM 92 CB CYS A 6 1.263 -7.523 -1.096 1.00 0.00 C ATOM 93 SG CYS A 6 0.289 -6.997 -2.543 1.00 0.00 S ATOM 0 H CYS A 6 2.870 -6.557 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 6 3.198 -8.327 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.728 -8.317 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.349 -6.688 -0.401 1.00 0.00 H new ATOM 98 N GLY A 7 2.904 -9.190 -3.622 1.00 0.00 N ATOM 99 CA GLY A 7 2.894 -10.323 -4.555 1.00 0.00 C ATOM 100 C GLY A 7 1.499 -10.651 -5.100 1.00 0.00 C ATOM 101 O GLY A 7 1.077 -11.812 -5.119 1.00 0.00 O ATOM 0 H GLY A 7 3.105 -8.297 -4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.559 -10.103 -5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.295 -11.202 -4.051 1.00 0.00 H new ATOM 105 N LYS A 8 0.770 -9.603 -5.487 1.00 0.00 N ATOM 106 CA LYS A 8 -0.602 -9.616 -6.004 1.00 0.00 C ATOM 107 C LYS A 8 -0.721 -8.828 -7.288 1.00 0.00 C ATOM 108 O LYS A 8 -0.832 -7.610 -7.309 1.00 0.00 O ATOM 109 CB LYS A 8 -1.507 -9.041 -4.903 1.00 0.00 C ATOM 110 CG LYS A 8 -1.692 -9.988 -3.699 1.00 0.00 C ATOM 111 CD LYS A 8 -2.645 -9.390 -2.657 1.00 0.00 C ATOM 112 CE LYS A 8 -2.767 -10.233 -1.374 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.786 -9.870 -0.317 1.00 0.00 N ATOM 0 H LYS A 8 1.148 -8.656 -5.445 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.904 -10.634 -6.251 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.085 -8.099 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.484 -8.813 -5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.082 -10.945 -4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.724 -10.186 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.300 -8.390 -2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.633 -9.278 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.775 -10.123 -0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.639 -11.285 -1.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.930 -10.479 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.820 -10.001 -0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.921 -8.875 -0.045 1.00 0.00 H new ATOM 127 N GLU A 9 -0.715 -9.562 -8.389 1.00 0.00 N ATOM 128 CA GLU A 9 -0.933 -9.008 -9.712 1.00 0.00 C ATOM 129 C GLU A 9 -2.268 -8.253 -9.835 1.00 0.00 C ATOM 130 O GLU A 9 -3.187 -8.407 -9.020 1.00 0.00 O ATOM 131 CB GLU A 9 -0.869 -10.102 -10.775 1.00 0.00 C ATOM 132 CG GLU A 9 0.170 -11.225 -10.574 1.00 0.00 C ATOM 133 CD GLU A 9 0.196 -12.261 -11.712 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.220 -11.968 -12.862 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.638 -13.407 -11.446 1.00 0.00 O ATOM 0 H GLU A 9 -0.557 -10.570 -8.387 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.132 -8.287 -9.873 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.854 -10.563 -10.844 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.671 -9.627 -11.736 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.160 -10.778 -10.480 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.040 -11.737 -9.635 1.00 0.00 H new ATOM 142 N GLY A 10 -2.363 -7.420 -10.867 1.00 0.00 N ATOM 143 CA GLY A 10 -3.493 -6.530 -11.104 1.00 0.00 C ATOM 144 C GLY A 10 -3.293 -5.109 -10.540 1.00 0.00 C ATOM 145 O GLY A 10 -4.021 -4.187 -10.915 1.00 0.00 O ATOM 0 H GLY A 10 -1.637 -7.344 -11.579 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.672 -6.463 -12.177 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.387 -6.966 -10.658 1.00 0.00 H new ATOM 149 N HIS A 11 -2.295 -4.910 -9.673 1.00 0.00 N ATOM 150 CA HIS A 11 -1.869 -3.618 -9.121 1.00 0.00 C ATOM 151 C HIS A 11 -0.347 -3.558 -8.900 1.00 0.00 C ATOM 152 O HIS A 11 0.353 -4.492 -9.292 1.00 0.00 O ATOM 153 CB HIS A 11 -2.599 -3.364 -7.799 1.00 0.00 C ATOM 154 CG HIS A 11 -2.261 -4.297 -6.656 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.915 -5.432 -6.253 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.305 -4.060 -5.718 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.355 -5.855 -5.104 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.311 -5.076 -4.738 1.00 0.00 N ATOM 0 H HIS A 11 -1.733 -5.684 -9.319 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.124 -2.844 -9.845 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.386 -2.343 -7.482 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.672 -3.424 -7.984 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.692 -5.879 -6.740 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.635 -3.213 -5.722 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.697 -6.712 -4.543 1.00 0.00 H new ATOM 166 N GLN A 12 0.169 -2.483 -8.276 1.00 0.00 N ATOM 167 CA GLN A 12 1.586 -2.376 -7.926 1.00 0.00 C ATOM 168 C GLN A 12 1.865 -1.719 -6.571 1.00 0.00 C ATOM 169 O GLN A 12 2.216 -2.419 -5.629 1.00 0.00 O ATOM 170 CB GLN A 12 2.339 -1.731 -9.088 1.00 0.00 C ATOM 171 CG GLN A 12 3.825 -2.122 -9.073 1.00 0.00 C ATOM 172 CD GLN A 12 4.456 -1.822 -10.425 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.129 -0.821 -10.645 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.186 -2.661 -11.397 1.00 0.00 N ATOM 0 H GLN A 12 -0.386 -1.672 -8.004 1.00 0.00 H new ATOM 0 HA GLN A 12 1.967 -3.386 -7.777 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.889 -2.039 -10.032 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.245 -0.647 -9.028 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.346 -1.572 -8.289 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.928 -3.182 -8.841 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.626 -3.493 -11.212 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.536 -2.481 -12.338 1.00 0.00 H new ATOM 183 N MET A 13 1.696 -0.403 -6.445 1.00 0.00 N ATOM 184 CA MET A 13 1.843 0.317 -5.171 1.00 0.00 C ATOM 185 C MET A 13 0.631 1.196 -4.894 1.00 0.00 C ATOM 186 O MET A 13 0.102 1.139 -3.795 1.00 0.00 O ATOM 187 CB MET A 13 3.149 1.132 -5.142 1.00 0.00 C ATOM 188 CG MET A 13 4.371 0.210 -5.196 1.00 0.00 C ATOM 189 SD MET A 13 5.989 1.025 -5.111 1.00 0.00 S ATOM 190 CE MET A 13 6.207 1.462 -6.855 1.00 0.00 C ATOM 0 H MET A 13 1.451 0.203 -7.228 1.00 0.00 H new ATOM 0 HA MET A 13 1.900 -0.423 -4.373 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.171 1.821 -5.986 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.185 1.737 -4.236 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.301 -0.501 -4.373 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.325 -0.367 -6.120 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.160 1.975 -6.985 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.197 0.556 -7.461 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.395 2.118 -7.170 1.00 0.00 H new ATOM 200 N LYS A 14 0.109 1.921 -5.894 1.00 0.00 N ATOM 201 CA LYS A 14 -1.069 2.812 -5.791 1.00 0.00 C ATOM 202 C LYS A 14 -2.210 2.227 -4.964 1.00 0.00 C ATOM 203 O LYS A 14 -2.826 2.855 -4.111 1.00 0.00 O ATOM 204 CB LYS A 14 -1.681 3.017 -7.201 1.00 0.00 C ATOM 205 CG LYS A 14 -2.401 4.364 -7.358 1.00 0.00 C ATOM 206 CD LYS A 14 -3.241 4.357 -8.639 1.00 0.00 C ATOM 207 CE LYS A 14 -4.175 5.567 -8.736 1.00 0.00 C ATOM 208 NZ LYS A 14 -5.042 5.478 -9.936 1.00 0.00 N ATOM 0 H LYS A 14 0.506 1.906 -6.833 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.698 3.724 -5.324 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.890 2.946 -7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.385 2.210 -7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.040 4.548 -6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.673 5.174 -7.394 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.578 4.344 -9.504 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.832 3.442 -8.677 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.793 5.626 -7.840 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.585 6.483 -8.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.664 6.310 -9.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.450 5.446 -10.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.620 4.615 -9.883 1.00 0.00 H new ATOM 222 N ASP A 15 -2.479 0.996 -5.350 1.00 0.00 N ATOM 223 CA ASP A 15 -3.692 0.228 -5.185 1.00 0.00 C ATOM 224 C ASP A 15 -3.431 -0.996 -4.309 1.00 0.00 C ATOM 225 O ASP A 15 -4.339 -1.784 -4.041 1.00 0.00 O ATOM 226 CB ASP A 15 -4.063 -0.228 -6.598 1.00 0.00 C ATOM 227 CG ASP A 15 -5.514 0.051 -6.986 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.416 -0.702 -6.538 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.763 0.995 -7.776 1.00 0.00 O ATOM 0 H ASP A 15 -1.771 0.451 -5.842 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.480 0.811 -4.709 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.406 0.269 -7.312 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.875 -1.298 -6.683 1.00 0.00 H new ATOM 234 N CYS A 16 -2.165 -1.181 -3.927 1.00 0.00 N ATOM 235 CA CYS A 16 -1.787 -2.087 -2.882 1.00 0.00 C ATOM 236 C CYS A 16 -2.251 -1.496 -1.535 1.00 0.00 C ATOM 237 O CYS A 16 -2.579 -0.315 -1.418 1.00 0.00 O ATOM 238 CB CYS A 16 -0.271 -2.297 -2.985 1.00 0.00 C ATOM 239 SG CYS A 16 0.105 -3.896 -2.248 1.00 0.00 S ATOM 0 H CYS A 16 -1.377 -0.692 -4.351 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.259 -3.066 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.050 -2.270 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.263 -1.501 -2.466 1.00 0.00 H new ATOM 244 N THR A 17 -2.241 -2.309 -0.486 1.00 0.00 N ATOM 245 CA THR A 17 -2.418 -1.821 0.895 1.00 0.00 C ATOM 246 C THR A 17 -1.088 -1.294 1.476 1.00 0.00 C ATOM 247 O THR A 17 -1.033 -0.913 2.648 1.00 0.00 O ATOM 248 CB THR A 17 -3.135 -2.903 1.737 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.276 -2.567 3.098 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.481 -4.281 1.695 1.00 0.00 C ATOM 0 H THR A 17 -2.112 -3.318 -0.557 1.00 0.00 H new ATOM 0 HA THR A 17 -3.073 -0.950 0.915 1.00 0.00 H new ATOM 0 HB THR A 17 -4.110 -2.946 1.252 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.809 -1.748 3.179 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.052 -4.974 2.314 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.462 -4.643 0.667 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.461 -4.212 2.074 1.00 0.00 H new ATOM 258 N GLU A 18 -0.013 -1.253 0.673 1.00 0.00 N ATOM 259 CA GLU A 18 1.365 -0.970 1.083 1.00 0.00 C ATOM 260 C GLU A 18 2.096 0.109 0.237 1.00 0.00 C ATOM 261 O GLU A 18 1.974 0.177 -0.980 1.00 0.00 O ATOM 262 CB GLU A 18 2.175 -2.274 1.049 1.00 0.00 C ATOM 263 CG GLU A 18 1.706 -3.384 2.005 1.00 0.00 C ATOM 264 CD GLU A 18 2.753 -4.500 2.172 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.973 -4.221 2.074 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.372 -5.662 2.467 1.00 0.00 O ATOM 0 H GLU A 18 -0.089 -1.425 -0.329 1.00 0.00 H new ATOM 0 HA GLU A 18 1.297 -0.556 2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.154 -2.665 0.032 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.214 -2.039 1.279 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.484 -2.950 2.980 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.778 -3.814 1.629 1.00 0.00 H new ATOM 273 N ARG A 19 2.927 0.891 0.937 1.00 0.00 N ATOM 274 CA ARG A 19 3.891 1.966 0.574 1.00 0.00 C ATOM 275 C ARG A 19 4.912 1.695 -0.536 1.00 0.00 C ATOM 276 O ARG A 19 4.707 2.222 -1.647 1.00 0.00 O ATOM 277 CB ARG A 19 4.481 2.351 1.943 1.00 0.00 C ATOM 278 CG ARG A 19 5.518 1.382 2.518 1.00 0.00 C ATOM 279 CD ARG A 19 5.660 1.571 4.027 1.00 0.00 C ATOM 280 NE ARG A 19 5.615 0.282 4.718 1.00 0.00 N ATOM 281 CZ ARG A 19 5.968 0.067 5.961 1.00 0.00 C ATOM 282 NH1 ARG A 19 6.371 1.020 6.749 1.00 0.00 N ATOM 283 NH2 ARG A 19 5.925 -1.147 6.405 1.00 0.00 N ATOM 284 OXT ARG A 19 5.948 1.049 -0.301 1.00 0.00 O ATOM 0 H ARG A 19 2.947 0.768 1.949 1.00 0.00 H new ATOM 0 HA ARG A 19 3.385 2.783 0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.941 3.335 1.856 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.663 2.444 2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.222 0.355 2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.481 1.544 2.035 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.601 2.075 4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.860 2.214 4.394 1.00 0.00 H new ATOM 0 HE ARG A 19 5.279 -0.520 4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.421 1.979 6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.637 0.808 7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.623 -1.904 5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.194 -1.348 7.368 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -7.186 -2.941 2.580 1.00 0.00 O ATOM 300 C5' DT B 20 -8.572 -3.209 2.771 1.00 0.00 C ATOM 301 C4' DT B 20 -9.390 -2.003 3.258 1.00 0.00 C ATOM 302 O4' DT B 20 -9.002 -1.580 4.558 1.00 0.00 O ATOM 303 C3' DT B 20 -9.304 -0.768 2.350 1.00 0.00 C ATOM 304 O3' DT B 20 -10.585 -0.362 1.891 1.00 0.00 O ATOM 305 C2' DT B 20 -8.814 0.328 3.290 1.00 0.00 C ATOM 306 C1' DT B 20 -9.297 -0.197 4.632 1.00 0.00 C ATOM 307 N1 DT B 20 -8.676 0.469 5.808 1.00 0.00 N ATOM 308 C2 DT B 20 -9.449 1.356 6.570 1.00 0.00 C ATOM 309 O2 DT B 20 -10.545 1.779 6.205 1.00 0.00 O ATOM 310 N3 DT B 20 -8.895 1.800 7.752 1.00 0.00 N ATOM 311 C4 DT B 20 -7.640 1.487 8.222 1.00 0.00 C ATOM 312 O4 DT B 20 -7.282 1.923 9.317 1.00 0.00 O ATOM 313 C5 DT B 20 -6.845 0.654 7.319 1.00 0.00 C ATOM 314 C7 DT B 20 -5.418 0.290 7.683 1.00 0.00 C ATOM 315 C6 DT B 20 -7.367 0.199 6.146 1.00 0.00 C ATOM 0 H5' DT B 20 -8.677 -4.019 3.493 1.00 0.00 H new ATOM 0 H5'' DT B 20 -8.994 -3.563 1.831 1.00 0.00 H new ATOM 0 H4' DT B 20 -10.413 -2.380 3.250 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.678 -0.965 1.480 1.00 0.00 H new ATOM 0 H2' DT B 20 -7.731 0.443 3.259 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.245 1.300 3.049 1.00 0.00 H new ATOM 0 HO5' DT B 20 -6.735 -3.755 2.272 1.00 0.00 H new ATOM 0 H1' DT B 20 -10.355 0.009 4.794 1.00 0.00 H new ATOM 0 H3 DT B 20 -9.467 2.416 8.330 1.00 0.00 H new ATOM 0 H71 DT B 20 -4.982 1.086 8.287 1.00 0.00 H new ATOM 0 H72 DT B 20 -5.413 -0.640 8.251 1.00 0.00 H new ATOM 0 H73 DT B 20 -4.832 0.163 6.773 1.00 0.00 H new ATOM 0 H6 DT B 20 -6.749 -0.379 5.474 1.00 0.00 H new ATOM 329 P DA B 21 -11.041 -0.592 0.389 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.221 0.265 0.145 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.151 -2.047 0.144 1.00 0.00 O ATOM 332 O5' DA B 21 -9.812 -0.042 -0.448 1.00 0.00 O ATOM 333 C5' DA B 21 -9.467 1.333 -0.462 1.00 0.00 C ATOM 334 C4' DA B 21 -7.957 1.565 -0.415 1.00 0.00 C ATOM 335 O4' DA B 21 -7.441 1.517 0.898 1.00 0.00 O ATOM 336 C3' DA B 21 -7.117 0.579 -1.246 1.00 0.00 C ATOM 337 O3' DA B 21 -6.558 1.224 -2.390 1.00 0.00 O ATOM 338 C2' DA B 21 -6.122 0.117 -0.163 1.00 0.00 C ATOM 339 C1' DA B 21 -6.057 1.289 0.771 1.00 0.00 C ATOM 340 N9 DA B 21 -5.392 1.050 2.067 1.00 0.00 N ATOM 341 C8 DA B 21 -5.223 -0.141 2.705 1.00 0.00 C ATOM 342 N7 DA B 21 -4.558 -0.071 3.831 1.00 0.00 N ATOM 343 C5 DA B 21 -4.250 1.299 3.927 1.00 0.00 C ATOM 344 C6 DA B 21 -3.564 2.128 4.852 1.00 0.00 C ATOM 345 N6 DA B 21 -2.930 1.703 5.927 1.00 0.00 N ATOM 346 N1 DA B 21 -3.504 3.452 4.697 1.00 0.00 N ATOM 347 C2 DA B 21 -4.030 3.958 3.586 1.00 0.00 C ATOM 348 N3 DA B 21 -4.678 3.318 2.624 1.00 0.00 N ATOM 349 C4 DA B 21 -4.758 1.984 2.857 1.00 0.00 C ATOM 0 H5' DA B 21 -9.933 1.829 0.390 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.873 1.796 -1.361 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.865 2.561 -0.848 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.636 -0.259 -1.712 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.470 -0.783 0.345 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.145 -0.114 -0.587 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.448 2.116 0.405 1.00 0.00 H new ATOM 0 H8 DA B 21 -5.607 -1.071 2.313 1.00 0.00 H new ATOM 0 H61 DA B 21 -2.462 2.370 6.540 1.00 0.00 H new ATOM 0 H62 DA B 21 -2.908 0.707 6.146 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.915 5.023 3.451 1.00 0.00 H new ATOM 361 P DC B 22 -7.517 1.813 -3.548 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.740 0.986 -3.644 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.753 1.983 -4.798 1.00 0.00 O ATOM 364 O5' DC B 22 -7.986 3.255 -3.014 1.00 0.00 O ATOM 365 C5' DC B 22 -7.495 4.486 -3.551 1.00 0.00 C ATOM 366 C4' DC B 22 -7.239 5.571 -2.485 1.00 0.00 C ATOM 367 O4' DC B 22 -8.036 5.372 -1.311 1.00 0.00 O ATOM 368 C3' DC B 22 -5.759 5.659 -2.035 1.00 0.00 C ATOM 369 O3' DC B 22 -5.238 6.993 -2.058 1.00 0.00 O ATOM 370 C2' DC B 22 -5.871 5.230 -0.574 1.00 0.00 C ATOM 371 C1' DC B 22 -7.252 5.794 -0.211 1.00 0.00 C ATOM 372 N1 DC B 22 -7.830 5.357 1.099 1.00 0.00 N ATOM 373 C2 DC B 22 -8.820 6.130 1.720 1.00 0.00 C ATOM 374 O2 DC B 22 -9.164 7.230 1.286 1.00 0.00 O ATOM 375 N3 DC B 22 -9.441 5.703 2.852 1.00 0.00 N ATOM 376 C4 DC B 22 -9.051 4.563 3.387 1.00 0.00 C ATOM 377 N4 DC B 22 -9.736 4.180 4.426 1.00 0.00 N ATOM 378 C5 DC B 22 -8.000 3.774 2.856 1.00 0.00 C ATOM 379 C6 DC B 22 -7.419 4.213 1.718 1.00 0.00 C ATOM 0 H5' DC B 22 -8.212 4.866 -4.278 1.00 0.00 H new ATOM 0 H5'' DC B 22 -6.567 4.293 -4.089 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.515 6.502 -2.981 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.102 5.073 -2.678 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.823 4.147 -0.457 1.00 0.00 H new ATOM 0 H2'' DC B 22 -5.077 5.653 0.042 1.00 0.00 H new ATOM 0 H1' DC B 22 -7.206 6.872 -0.055 1.00 0.00 H new ATOM 0 H41 DC B 22 -9.499 3.308 4.900 1.00 0.00 H new ATOM 0 H42 DC B 22 -10.509 4.752 4.766 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.678 2.863 3.339 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.609 3.644 1.287 1.00 0.00 H new ATOM 391 P DG B 23 -4.817 7.771 -3.405 1.00 0.00 P ATOM 392 OP1 DG B 23 -4.875 9.197 -3.040 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.646 7.312 -4.545 1.00 0.00 O ATOM 394 O5' DG B 23 -3.279 7.514 -3.762 1.00 0.00 O ATOM 395 C5' DG B 23 -2.807 6.271 -4.253 1.00 0.00 C ATOM 396 C4' DG B 23 -1.585 5.769 -3.474 1.00 0.00 C ATOM 397 O4' DG B 23 -0.399 5.686 -4.246 1.00 0.00 O ATOM 398 C3' DG B 23 -1.086 6.640 -2.333 1.00 0.00 C ATOM 399 O3' DG B 23 -1.988 6.605 -1.248 1.00 0.00 O ATOM 400 C2' DG B 23 0.241 5.947 -2.039 1.00 0.00 C ATOM 401 C1' DG B 23 0.587 5.215 -3.338 1.00 0.00 C ATOM 402 N9 DG B 23 2.009 5.366 -3.755 1.00 0.00 N ATOM 403 C8 DG B 23 3.079 4.652 -3.264 1.00 0.00 C ATOM 404 N7 DG B 23 4.200 4.854 -3.908 1.00 0.00 N ATOM 405 C5 DG B 23 3.867 5.824 -4.858 1.00 0.00 C ATOM 406 C6 DG B 23 4.673 6.485 -5.850 1.00 0.00 C ATOM 407 O6 DG B 23 5.856 6.298 -6.147 1.00 0.00 O ATOM 408 N1 DG B 23 3.991 7.452 -6.558 1.00 0.00 N ATOM 409 C2 DG B 23 2.686 7.745 -6.355 1.00 0.00 C ATOM 410 N2 DG B 23 2.159 8.675 -7.110 1.00 0.00 N ATOM 411 N3 DG B 23 1.887 7.138 -5.481 1.00 0.00 N ATOM 412 C4 DG B 23 2.537 6.180 -4.745 1.00 0.00 C ATOM 0 H5' DG B 23 -2.548 6.373 -5.307 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.605 5.531 -4.191 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.000 4.820 -3.134 1.00 0.00 H new ATOM 0 H3' DG B 23 -0.987 7.704 -2.546 1.00 0.00 H new ATOM 0 H2' DG B 23 1.014 6.667 -1.771 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.150 5.252 -1.204 1.00 0.00 H new ATOM 0 H1' DG B 23 0.546 4.129 -3.254 1.00 0.00 H new ATOM 0 H8 DG B 23 3.000 3.983 -2.420 1.00 0.00 H new ATOM 0 H1 DG B 23 4.498 7.974 -7.273 1.00 0.00 H new ATOM 0 H21 DG B 23 1.178 8.931 -6.994 1.00 0.00 H new ATOM 0 H22 DG B 23 2.729 9.144 -7.814 1.00 0.00 H new ATOM 424 P DC B 24 -1.754 7.517 0.018 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.012 7.560 0.793 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.167 8.787 -0.466 1.00 0.00 O ATOM 427 O5' DC B 24 -0.638 6.705 0.810 1.00 0.00 O ATOM 428 C5' DC B 24 -0.224 7.094 2.097 1.00 0.00 C ATOM 429 C4' DC B 24 1.134 6.508 2.487 1.00 0.00 C ATOM 430 O4' DC B 24 1.081 5.145 2.881 1.00 0.00 O ATOM 431 C3' DC B 24 2.209 6.608 1.412 1.00 0.00 C ATOM 432 O3' DC B 24 3.360 7.328 1.877 1.00 0.00 O ATOM 433 C2' DC B 24 2.451 5.163 1.013 1.00 0.00 C ATOM 434 C1' DC B 24 1.468 4.305 1.807 1.00 0.00 C ATOM 435 N1 DC B 24 0.340 3.701 1.039 1.00 0.00 N ATOM 436 C2 DC B 24 -0.923 3.500 1.628 1.00 0.00 C ATOM 437 O2 DC B 24 -1.059 3.489 2.854 1.00 0.00 O ATOM 438 N3 DC B 24 -1.990 3.185 0.857 1.00 0.00 N ATOM 439 C4 DC B 24 -1.782 2.914 -0.410 1.00 0.00 C ATOM 440 N4 DC B 24 -2.849 2.759 -1.133 1.00 0.00 N ATOM 441 C5 DC B 24 -0.480 2.797 -0.963 1.00 0.00 C ATOM 442 C6 DC B 24 0.567 3.161 -0.198 1.00 0.00 C ATOM 0 H5' DC B 24 -0.972 6.780 2.825 1.00 0.00 H new ATOM 0 H5'' DC B 24 -0.172 8.182 2.143 1.00 0.00 H new ATOM 0 H4' DC B 24 1.406 7.141 3.332 1.00 0.00 H new ATOM 0 H3' DC B 24 1.918 7.194 0.540 1.00 0.00 H new ATOM 0 H2' DC B 24 2.300 5.029 -0.058 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.479 4.871 1.229 1.00 0.00 H new ATOM 0 H1' DC B 24 1.941 3.384 2.147 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.765 2.546 -2.127 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.771 2.850 -0.707 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.333 2.427 -1.967 1.00 0.00 H new ATOM 0 H6 DC B 24 1.577 3.028 -0.557 1.00 0.00 H new ATOM 454 P DC B 25 4.376 6.859 3.055 1.00 0.00 P ATOM 455 OP1 DC B 25 3.802 5.736 3.836 1.00 0.00 O ATOM 456 OP2 DC B 25 4.803 8.080 3.777 1.00 0.00 O ATOM 457 O5' DC B 25 5.628 6.357 2.189 1.00 0.00 O ATOM 458 C5' DC B 25 6.518 5.340 2.620 1.00 0.00 C ATOM 459 C4' DC B 25 7.184 4.652 1.420 1.00 0.00 C ATOM 460 O4' DC B 25 6.264 4.384 0.359 1.00 0.00 O ATOM 461 C3' DC B 25 8.340 5.374 0.744 1.00 0.00 C ATOM 462 O3' DC B 25 9.575 5.170 1.403 1.00 0.00 O ATOM 463 C2' DC B 25 8.250 4.625 -0.587 1.00 0.00 C ATOM 464 C1' DC B 25 6.789 4.760 -0.916 1.00 0.00 C ATOM 465 N1 DC B 25 6.233 6.088 -1.322 1.00 0.00 N ATOM 466 C2 DC B 25 6.850 6.975 -2.224 1.00 0.00 C ATOM 467 O2 DC B 25 8.056 6.960 -2.495 1.00 0.00 O ATOM 468 N3 DC B 25 6.124 7.946 -2.833 1.00 0.00 N ATOM 469 C4 DC B 25 4.845 8.063 -2.532 1.00 0.00 C ATOM 470 N4 DC B 25 4.192 8.976 -3.183 1.00 0.00 N ATOM 471 C5 DC B 25 4.173 7.222 -1.610 1.00 0.00 C ATOM 472 C6 DC B 25 4.919 6.270 -1.026 1.00 0.00 C ATOM 0 H5' DC B 25 5.975 4.603 3.212 1.00 0.00 H new ATOM 0 H5'' DC B 25 7.282 5.770 3.268 1.00 0.00 H new ATOM 0 H4' DC B 25 7.570 3.759 1.912 1.00 0.00 H new ATOM 0 H3' DC B 25 8.287 6.462 0.705 1.00 0.00 H new ATOM 0 H2' DC B 25 8.885 5.072 -1.352 1.00 0.00 H new ATOM 0 H2'' DC B 25 8.553 3.582 -0.491 1.00 0.00 H new ATOM 0 HO3' DC B 25 10.283 5.653 0.928 1.00 0.00 H new ATOM 0 H1' DC B 25 6.541 4.190 -1.811 1.00 0.00 H new ATOM 0 H41 DC B 25 3.199 9.121 -3.000 1.00 0.00 H new ATOM 0 H42 DC B 25 4.672 9.549 -3.877 1.00 0.00 H new ATOM 0 H5 DC B 25 3.122 7.340 -1.390 1.00 0.00 H new ATOM 0 H6 DC B 25 4.457 5.625 -0.293 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.288 -5.306 -3.579 1.00 0.00 ZN