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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 141:sc= 0.526 (180deg=-0.592) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -0.397 (180deg=-1) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -167:sc= 0 (180deg=-0.123) USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= 0.693 (180deg=0.474) USER MOD Single : A 17 THR OG1 : rot -50:sc= 1.27 USER MOD Single : B 20 DT C7 :methyl -30:sc= 0 (180deg=-0.105) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot 175:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.957 -10.673 5.100 1.00 0.00 N ATOM 2 CA LYS A 1 -5.828 -11.585 5.354 1.00 0.00 C ATOM 3 C LYS A 1 -4.664 -11.315 4.401 1.00 0.00 C ATOM 4 O LYS A 1 -4.771 -11.578 3.203 1.00 0.00 O ATOM 5 CB LYS A 1 -6.294 -13.049 5.288 1.00 0.00 C ATOM 6 CG LYS A 1 -5.325 -13.980 6.026 1.00 0.00 C ATOM 7 CD LYS A 1 -5.667 -15.457 5.809 1.00 0.00 C ATOM 8 CE LYS A 1 -4.720 -16.333 6.640 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.821 -17.762 6.266 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.729 -10.883 5.764 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.645 -9.690 5.232 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.294 -10.801 4.125 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.458 -11.397 6.362 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.288 -13.136 5.726 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.376 -13.359 4.246 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.308 -13.790 5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.349 -13.756 7.092 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.701 -15.647 6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.579 -15.710 4.752 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.694 -15.993 6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.953 -16.217 7.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.166 -18.321 6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.794 -18.094 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.574 -17.876 5.262 1.00 0.00 H new ATOM 25 N GLY A 2 -3.540 -10.828 4.938 1.00 0.00 N ATOM 26 CA GLY A 2 -2.327 -10.440 4.201 1.00 0.00 C ATOM 27 C GLY A 2 -2.088 -8.929 4.279 1.00 0.00 C ATOM 28 O GLY A 2 -2.121 -8.351 5.369 1.00 0.00 O ATOM 0 H GLY A 2 -3.444 -10.686 5.944 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.466 -10.968 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.420 -10.742 3.158 1.00 0.00 H new ATOM 32 N CYS A 3 -1.887 -8.280 3.132 1.00 0.00 N ATOM 33 CA CYS A 3 -1.793 -6.829 3.010 1.00 0.00 C ATOM 34 C CYS A 3 -3.087 -6.119 3.438 1.00 0.00 C ATOM 35 O CYS A 3 -4.140 -6.712 3.688 1.00 0.00 O ATOM 36 CB CYS A 3 -1.444 -6.455 1.563 1.00 0.00 C ATOM 37 SG CYS A 3 -0.712 -4.787 1.498 1.00 0.00 S ATOM 0 H CYS A 3 -1.783 -8.764 2.240 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.005 -6.494 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.745 -7.182 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.341 -6.490 0.945 1.00 0.00 H new ATOM 42 N TRP A 4 -2.996 -4.804 3.482 1.00 0.00 N ATOM 43 CA TRP A 4 -4.063 -3.851 3.761 1.00 0.00 C ATOM 44 C TRP A 4 -4.906 -3.526 2.512 1.00 0.00 C ATOM 45 O TRP A 4 -6.135 -3.588 2.579 1.00 0.00 O ATOM 46 CB TRP A 4 -3.354 -2.610 4.290 1.00 0.00 C ATOM 47 CG TRP A 4 -4.028 -1.307 4.131 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.259 -0.930 4.535 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.439 -0.169 3.472 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.465 0.386 4.163 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.364 0.902 3.509 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.191 0.043 2.861 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.054 2.141 2.948 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.892 1.279 2.284 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.820 2.330 2.310 1.00 0.00 C ATOM 0 H TRP A 4 -2.107 -4.334 3.311 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.776 -4.258 4.478 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.165 -2.761 5.353 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.383 -2.546 3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.967 -1.553 5.062 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.321 0.909 4.348 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.461 -0.753 2.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.763 2.953 3.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.932 1.428 1.811 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.586 3.276 1.843 1.00 0.00 H new ATOM 66 N LYS A 5 -4.250 -3.216 1.382 1.00 0.00 N ATOM 67 CA LYS A 5 -4.908 -2.829 0.113 1.00 0.00 C ATOM 68 C LYS A 5 -4.627 -3.787 -1.050 1.00 0.00 C ATOM 69 O LYS A 5 -5.499 -3.952 -1.905 1.00 0.00 O ATOM 70 CB LYS A 5 -4.593 -1.348 -0.223 1.00 0.00 C ATOM 71 CG LYS A 5 -3.169 -1.066 -0.745 1.00 0.00 C ATOM 72 CD LYS A 5 -3.013 -1.170 -2.273 1.00 0.00 C ATOM 73 CE LYS A 5 -3.691 -0.009 -3.000 1.00 0.00 C ATOM 74 NZ LYS A 5 -3.315 0.066 -4.422 1.00 0.00 N ATOM 0 H LYS A 5 -3.232 -3.226 1.318 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.983 -2.918 0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.308 -1.005 -0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.756 -0.749 0.673 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.873 -0.065 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.479 -1.766 -0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.954 -1.188 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.440 -2.112 -2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.773 -0.117 -2.919 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.426 0.927 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.148 0.327 -4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.572 0.783 -4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.959 -0.859 -4.736 1.00 0.00 H new ATOM 88 N CYS A 6 -3.461 -4.449 -1.065 1.00 0.00 N ATOM 89 CA CYS A 6 -3.025 -5.336 -2.148 1.00 0.00 C ATOM 90 C CYS A 6 -3.867 -6.633 -2.189 1.00 0.00 C ATOM 91 O CYS A 6 -4.413 -7.023 -3.222 1.00 0.00 O ATOM 92 CB CYS A 6 -1.516 -5.625 -1.975 1.00 0.00 C ATOM 93 SG CYS A 6 -0.511 -4.160 -1.565 1.00 0.00 S ATOM 0 H CYS A 6 -2.782 -4.380 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.182 -4.846 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.389 -6.369 -1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.135 -6.066 -2.896 1.00 0.00 H new ATOM 98 N GLY A 7 -3.989 -7.282 -1.029 1.00 0.00 N ATOM 99 CA GLY A 7 -4.838 -8.444 -0.754 1.00 0.00 C ATOM 100 C GLY A 7 -4.133 -9.801 -0.805 1.00 0.00 C ATOM 101 O GLY A 7 -4.732 -10.803 -1.194 1.00 0.00 O ATOM 0 H GLY A 7 -3.464 -6.992 -0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.282 -8.322 0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.657 -8.452 -1.473 1.00 0.00 H new ATOM 105 N LYS A 8 -2.843 -9.804 -0.455 1.00 0.00 N ATOM 106 CA LYS A 8 -1.880 -10.906 -0.614 1.00 0.00 C ATOM 107 C LYS A 8 -0.945 -10.925 0.597 1.00 0.00 C ATOM 108 O LYS A 8 -0.712 -9.864 1.170 1.00 0.00 O ATOM 109 CB LYS A 8 -1.040 -10.674 -1.889 1.00 0.00 C ATOM 110 CG LYS A 8 -1.834 -10.176 -3.117 1.00 0.00 C ATOM 111 CD LYS A 8 -0.968 -9.898 -4.351 1.00 0.00 C ATOM 112 CE LYS A 8 -0.311 -8.511 -4.414 1.00 0.00 C ATOM 113 NZ LYS A 8 0.621 -8.261 -3.298 1.00 0.00 N ATOM 0 H LYS A 8 -2.413 -8.985 -0.025 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.415 -11.853 -0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.258 -9.949 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.542 -11.607 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.588 -10.920 -3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.366 -9.264 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.183 -10.653 -4.397 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.585 -10.026 -5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.226 -8.413 -5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.088 -7.747 -4.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.261 -7.480 -3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.082 -8.007 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.178 -9.119 -3.112 1.00 0.00 H new ATOM 127 N GLU A 9 -0.354 -12.053 0.978 1.00 0.00 N ATOM 128 CA GLU A 9 0.607 -12.126 2.094 1.00 0.00 C ATOM 129 C GLU A 9 2.019 -11.600 1.733 1.00 0.00 C ATOM 130 O GLU A 9 3.032 -12.253 1.989 1.00 0.00 O ATOM 131 CB GLU A 9 0.646 -13.539 2.695 1.00 0.00 C ATOM 132 CG GLU A 9 -0.651 -13.927 3.417 1.00 0.00 C ATOM 133 CD GLU A 9 -0.411 -15.173 4.273 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.522 -16.312 3.743 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.062 -15.034 5.466 1.00 0.00 O ATOM 0 H GLU A 9 -0.523 -12.951 0.525 1.00 0.00 H new ATOM 0 HA GLU A 9 0.241 -11.445 2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.841 -14.259 1.900 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.478 -13.605 3.396 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.990 -13.103 4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.440 -14.120 2.690 1.00 0.00 H new ATOM 142 N GLY A 10 2.109 -10.428 1.095 1.00 0.00 N ATOM 143 CA GLY A 10 3.372 -9.837 0.644 1.00 0.00 C ATOM 144 C GLY A 10 4.044 -8.938 1.683 1.00 0.00 C ATOM 145 O GLY A 10 5.277 -8.879 1.720 1.00 0.00 O ATOM 0 H GLY A 10 1.294 -9.856 0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.060 -10.638 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.187 -9.256 -0.259 1.00 0.00 H new ATOM 149 N HIS A 11 3.251 -8.221 2.489 1.00 0.00 N ATOM 150 CA HIS A 11 3.696 -7.286 3.530 1.00 0.00 C ATOM 151 C HIS A 11 2.495 -6.786 4.370 1.00 0.00 C ATOM 152 O HIS A 11 1.379 -7.290 4.234 1.00 0.00 O ATOM 153 CB HIS A 11 4.439 -6.102 2.866 1.00 0.00 C ATOM 154 CG HIS A 11 3.706 -5.462 1.708 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.132 -5.346 0.405 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.513 -4.812 1.788 1.00 0.00 C ATOM 157 CE1 HIS A 11 3.207 -4.643 -0.275 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.138 -4.369 0.499 1.00 0.00 N ATOM 0 H HIS A 11 2.234 -8.280 2.430 1.00 0.00 H new ATOM 0 HA HIS A 11 4.377 -7.800 4.208 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.629 -5.341 3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.410 -6.452 2.514 1.00 0.00 H new ATOM 0 HD1 HIS A 11 4.997 -5.726 0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.943 -4.659 2.693 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.308 -4.338 -1.306 1.00 0.00 H new ATOM 166 N GLN A 12 2.697 -5.751 5.189 1.00 0.00 N ATOM 167 CA GLN A 12 1.665 -4.939 5.844 1.00 0.00 C ATOM 168 C GLN A 12 1.815 -3.456 5.492 1.00 0.00 C ATOM 169 O GLN A 12 2.739 -3.076 4.782 1.00 0.00 O ATOM 170 CB GLN A 12 1.743 -5.194 7.355 1.00 0.00 C ATOM 171 CG GLN A 12 0.432 -4.913 8.112 1.00 0.00 C ATOM 172 CD GLN A 12 -0.221 -6.184 8.642 1.00 0.00 C ATOM 173 OE1 GLN A 12 -0.401 -6.351 9.839 1.00 0.00 O ATOM 174 NE2 GLN A 12 -0.598 -7.117 7.800 1.00 0.00 N ATOM 0 H GLN A 12 3.638 -5.438 5.427 1.00 0.00 H new ATOM 0 HA GLN A 12 0.677 -5.228 5.486 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.031 -6.232 7.522 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.533 -4.572 7.777 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.634 -4.238 8.944 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.264 -4.401 7.448 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.453 -6.989 6.799 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.036 -7.970 8.147 1.00 0.00 H new ATOM 183 N MET A 13 0.899 -2.607 5.973 1.00 0.00 N ATOM 184 CA MET A 13 0.781 -1.174 5.676 1.00 0.00 C ATOM 185 C MET A 13 2.116 -0.437 5.683 1.00 0.00 C ATOM 186 O MET A 13 2.351 0.383 4.801 1.00 0.00 O ATOM 187 CB MET A 13 -0.119 -0.531 6.736 1.00 0.00 C ATOM 188 CG MET A 13 -1.527 -1.098 6.793 1.00 0.00 C ATOM 189 SD MET A 13 -2.422 -0.705 8.317 1.00 0.00 S ATOM 190 CE MET A 13 -1.597 -1.792 9.498 1.00 0.00 C ATOM 0 H MET A 13 0.176 -2.921 6.620 1.00 0.00 H new ATOM 0 HA MET A 13 0.369 -1.092 4.670 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.348 -0.652 7.713 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.179 0.540 6.542 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.094 -0.719 5.943 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.475 -2.181 6.684 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.179 -1.837 10.419 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.511 -2.792 9.073 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.602 -1.404 9.716 1.00 0.00 H new ATOM 200 N LYS A 14 2.975 -0.756 6.655 1.00 0.00 N ATOM 201 CA LYS A 14 4.286 -0.138 6.872 1.00 0.00 C ATOM 202 C LYS A 14 5.327 -0.447 5.796 1.00 0.00 C ATOM 203 O LYS A 14 6.300 0.295 5.684 1.00 0.00 O ATOM 204 CB LYS A 14 4.794 -0.572 8.257 1.00 0.00 C ATOM 205 CG LYS A 14 4.082 0.179 9.397 1.00 0.00 C ATOM 206 CD LYS A 14 4.542 1.641 9.526 1.00 0.00 C ATOM 207 CE LYS A 14 3.516 2.557 10.203 1.00 0.00 C ATOM 208 NZ LYS A 14 2.330 2.820 9.355 1.00 0.00 N ATOM 0 H LYS A 14 2.767 -1.482 7.341 1.00 0.00 H new ATOM 0 HA LYS A 14 4.147 0.942 6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.641 -1.644 8.379 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.867 -0.394 8.321 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.006 0.155 9.225 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.266 -0.339 10.338 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.472 1.670 10.094 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.763 2.031 8.533 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.193 2.103 11.140 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.993 3.504 10.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.847 3.678 9.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.631 2.955 8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.678 2.012 9.410 1.00 0.00 H new ATOM 222 N ASP A 15 5.117 -1.505 5.014 1.00 0.00 N ATOM 223 CA ASP A 15 5.925 -1.832 3.830 1.00 0.00 C ATOM 224 C ASP A 15 5.156 -1.617 2.517 1.00 0.00 C ATOM 225 O ASP A 15 5.774 -1.432 1.463 1.00 0.00 O ATOM 226 CB ASP A 15 6.384 -3.286 3.954 1.00 0.00 C ATOM 227 CG ASP A 15 7.877 -3.364 4.276 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.682 -3.204 3.330 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.254 -3.558 5.458 1.00 0.00 O ATOM 0 H ASP A 15 4.367 -2.175 5.185 1.00 0.00 H new ATOM 0 HA ASP A 15 6.782 -1.160 3.793 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.813 -3.786 4.736 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.181 -3.816 3.023 1.00 0.00 H new ATOM 234 N CYS A 16 3.823 -1.629 2.603 1.00 0.00 N ATOM 235 CA CYS A 16 2.878 -1.334 1.546 1.00 0.00 C ATOM 236 C CYS A 16 2.943 0.153 1.177 1.00 0.00 C ATOM 237 O CYS A 16 3.661 0.549 0.262 1.00 0.00 O ATOM 238 CB CYS A 16 1.479 -1.794 2.001 1.00 0.00 C ATOM 239 SG CYS A 16 0.327 -1.827 0.618 1.00 0.00 S ATOM 0 H CYS A 16 3.353 -1.862 3.478 1.00 0.00 H new ATOM 0 HA CYS A 16 3.125 -1.878 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.546 -2.787 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.105 -1.122 2.774 1.00 0.00 H new ATOM 244 N THR A 17 2.231 0.984 1.940 1.00 0.00 N ATOM 245 CA THR A 17 1.858 2.379 1.641 1.00 0.00 C ATOM 246 C THR A 17 0.940 2.570 0.425 1.00 0.00 C ATOM 247 O THR A 17 0.520 3.689 0.180 1.00 0.00 O ATOM 248 CB THR A 17 3.084 3.310 1.527 1.00 0.00 C ATOM 249 OG1 THR A 17 3.707 3.119 0.280 1.00 0.00 O ATOM 250 CG2 THR A 17 4.170 3.032 2.566 1.00 0.00 C ATOM 0 H THR A 17 1.872 0.685 2.847 1.00 0.00 H new ATOM 0 HA THR A 17 1.268 2.666 2.511 1.00 0.00 H new ATOM 0 HB THR A 17 2.691 4.316 1.672 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.853 2.162 0.131 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.998 3.726 2.421 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.758 3.162 3.567 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.530 2.009 2.452 1.00 0.00 H new ATOM 258 N GLU A 18 0.574 1.536 -0.336 1.00 0.00 N ATOM 259 CA GLU A 18 0.256 1.687 -1.768 1.00 0.00 C ATOM 260 C GLU A 18 -1.174 2.153 -2.125 1.00 0.00 C ATOM 261 O GLU A 18 -1.573 1.926 -3.260 1.00 0.00 O ATOM 262 CB GLU A 18 0.585 0.386 -2.527 1.00 0.00 C ATOM 263 CG GLU A 18 2.026 -0.104 -2.482 1.00 0.00 C ATOM 264 CD GLU A 18 3.013 0.828 -3.198 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.410 1.890 -2.665 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.419 0.501 -4.338 1.00 0.00 O ATOM 0 H GLU A 18 0.489 0.581 0.012 1.00 0.00 H new ATOM 0 HA GLU A 18 0.892 2.513 -2.086 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.053 -0.405 -2.132 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.309 0.526 -3.572 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.332 -0.213 -1.441 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.079 -1.094 -2.936 1.00 0.00 H new ATOM 273 N ARG A 19 -1.908 2.799 -1.204 1.00 0.00 N ATOM 274 CA ARG A 19 -3.273 3.393 -1.263 1.00 0.00 C ATOM 275 C ARG A 19 -4.510 2.488 -1.299 1.00 0.00 C ATOM 276 O ARG A 19 -5.138 2.320 -2.366 1.00 0.00 O ATOM 277 CB ARG A 19 -3.300 4.526 -2.294 1.00 0.00 C ATOM 278 CG ARG A 19 -3.244 4.181 -3.799 1.00 0.00 C ATOM 279 CD ARG A 19 -4.136 5.000 -4.737 1.00 0.00 C ATOM 280 NE ARG A 19 -5.507 4.468 -4.826 1.00 0.00 N ATOM 281 CZ ARG A 19 -5.874 3.315 -5.358 1.00 0.00 C ATOM 282 NH1 ARG A 19 -5.043 2.498 -5.941 1.00 0.00 N ATOM 283 NH2 ARG A 19 -7.117 2.948 -5.346 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.900 2.016 -0.221 1.00 0.00 O ATOM 0 H ARG A 19 -1.514 2.940 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.414 3.777 -0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.210 5.102 -2.124 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.460 5.186 -2.078 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.212 4.290 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.507 3.130 -3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.173 6.032 -4.388 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.692 5.016 -5.732 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.249 5.049 -4.437 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.053 2.736 -6.004 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.382 1.620 -6.335 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.823 3.551 -4.923 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.389 2.056 -5.759 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.653 6.576 5.285 1.00 0.00 O ATOM 300 C5' DT B 20 8.761 7.208 4.665 1.00 0.00 C ATOM 301 C4' DT B 20 9.146 6.595 3.308 1.00 0.00 C ATOM 302 O4' DT B 20 9.772 5.324 3.452 1.00 0.00 O ATOM 303 C3' DT B 20 7.974 6.419 2.319 1.00 0.00 C ATOM 304 O3' DT B 20 8.194 7.185 1.138 1.00 0.00 O ATOM 305 C2' DT B 20 8.042 4.930 1.981 1.00 0.00 C ATOM 306 C1' DT B 20 9.509 4.609 2.258 1.00 0.00 C ATOM 307 N1 DT B 20 9.786 3.147 2.383 1.00 0.00 N ATOM 308 C2 DT B 20 10.289 2.479 1.260 1.00 0.00 C ATOM 309 O2 DT B 20 10.517 3.030 0.186 1.00 0.00 O ATOM 310 N3 DT B 20 10.540 1.131 1.388 1.00 0.00 N ATOM 311 C4 DT B 20 10.383 0.394 2.538 1.00 0.00 C ATOM 312 O4 DT B 20 10.684 -0.796 2.520 1.00 0.00 O ATOM 313 C5 DT B 20 9.865 1.144 3.682 1.00 0.00 C ATOM 314 C7 DT B 20 9.672 0.443 5.011 1.00 0.00 C ATOM 315 C6 DT B 20 9.573 2.471 3.569 1.00 0.00 C ATOM 0 H5' DT B 20 9.620 7.154 5.334 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.533 8.265 4.524 1.00 0.00 H new ATOM 0 H4' DT B 20 9.836 7.330 2.893 1.00 0.00 H new ATOM 0 H3' DT B 20 7.016 6.741 2.728 1.00 0.00 H new ATOM 0 H2' DT B 20 7.370 4.339 2.604 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.770 4.734 0.944 1.00 0.00 H new ATOM 0 HO5' DT B 20 7.464 7.013 6.141 1.00 0.00 H new ATOM 0 H1' DT B 20 10.160 4.901 1.434 1.00 0.00 H new ATOM 0 H3 DT B 20 10.871 0.637 0.559 1.00 0.00 H new ATOM 0 H71 DT B 20 9.444 -0.609 4.838 1.00 0.00 H new ATOM 0 H72 DT B 20 10.585 0.524 5.601 1.00 0.00 H new ATOM 0 H73 DT B 20 8.848 0.909 5.552 1.00 0.00 H new ATOM 0 H6 DT B 20 9.169 3.001 4.419 1.00 0.00 H new ATOM 329 P DA B 21 7.827 8.743 1.064 1.00 0.00 P ATOM 330 OP1 DA B 21 8.895 9.400 0.270 1.00 0.00 O ATOM 331 OP2 DA B 21 7.540 9.239 2.428 1.00 0.00 O ATOM 332 O5' DA B 21 6.461 8.771 0.238 1.00 0.00 O ATOM 333 C5' DA B 21 5.924 9.997 -0.247 1.00 0.00 C ATOM 334 C4' DA B 21 4.499 9.895 -0.819 1.00 0.00 C ATOM 335 O4' DA B 21 4.465 9.264 -2.096 1.00 0.00 O ATOM 336 C3' DA B 21 3.529 9.136 0.100 1.00 0.00 C ATOM 337 O3' DA B 21 2.562 9.939 0.789 1.00 0.00 O ATOM 338 C2' DA B 21 2.944 8.056 -0.802 1.00 0.00 C ATOM 339 C1' DA B 21 3.916 7.959 -1.988 1.00 0.00 C ATOM 340 N9 DA B 21 4.947 6.893 -1.817 1.00 0.00 N ATOM 341 C8 DA B 21 4.743 5.646 -1.274 1.00 0.00 C ATOM 342 N7 DA B 21 5.791 4.860 -1.283 1.00 0.00 N ATOM 343 C5 DA B 21 6.776 5.672 -1.875 1.00 0.00 C ATOM 344 C6 DA B 21 8.154 5.515 -2.176 1.00 0.00 C ATOM 345 N6 DA B 21 8.909 4.461 -1.944 1.00 0.00 N ATOM 346 N1 DA B 21 8.846 6.462 -2.795 1.00 0.00 N ATOM 347 C2 DA B 21 8.205 7.560 -3.158 1.00 0.00 C ATOM 348 N3 DA B 21 6.929 7.870 -2.952 1.00 0.00 N ATOM 349 C4 DA B 21 6.263 6.887 -2.260 1.00 0.00 C ATOM 0 H5' DA B 21 6.585 10.386 -1.022 1.00 0.00 H new ATOM 0 H5'' DA B 21 5.923 10.724 0.565 1.00 0.00 H new ATOM 0 H4' DA B 21 4.176 10.932 -0.907 1.00 0.00 H new ATOM 0 H3' DA B 21 4.048 8.716 0.962 1.00 0.00 H new ATOM 0 H2' DA B 21 2.865 7.104 -0.277 1.00 0.00 H new ATOM 0 H2'' DA B 21 1.940 8.321 -1.135 1.00 0.00 H new ATOM 0 H1' DA B 21 3.412 7.655 -2.906 1.00 0.00 H new ATOM 0 H8 DA B 21 3.790 5.338 -0.870 1.00 0.00 H new ATOM 0 H61 DA B 21 9.894 4.471 -2.209 1.00 0.00 H new ATOM 0 H62 DA B 21 8.509 3.635 -1.499 1.00 0.00 H new ATOM 0 H2 DA B 21 8.791 8.296 -3.688 1.00 0.00 H new ATOM 361 P DC B 22 1.357 10.768 0.126 1.00 0.00 P ATOM 362 OP1 DC B 22 1.684 11.154 -1.263 1.00 0.00 O ATOM 363 OP2 DC B 22 1.034 11.850 1.087 1.00 0.00 O ATOM 364 O5' DC B 22 0.122 9.759 0.093 1.00 0.00 O ATOM 365 C5' DC B 22 -1.225 10.224 0.176 1.00 0.00 C ATOM 366 C4' DC B 22 -2.169 9.295 0.955 1.00 0.00 C ATOM 367 O4' DC B 22 -2.903 8.426 0.109 1.00 0.00 O ATOM 368 C3' DC B 22 -1.497 8.410 2.014 1.00 0.00 C ATOM 369 O3' DC B 22 -2.129 8.723 3.243 1.00 0.00 O ATOM 370 C2' DC B 22 -1.801 6.986 1.518 1.00 0.00 C ATOM 371 C1' DC B 22 -2.258 7.171 0.055 1.00 0.00 C ATOM 372 N1 DC B 22 -1.225 7.135 -1.042 1.00 0.00 N ATOM 373 C2 DC B 22 -1.549 7.638 -2.319 1.00 0.00 C ATOM 374 O2 DC B 22 -2.570 8.283 -2.549 1.00 0.00 O ATOM 375 N3 DC B 22 -0.771 7.392 -3.402 1.00 0.00 N ATOM 376 C4 DC B 22 0.288 6.632 -3.247 1.00 0.00 C ATOM 377 N4 DC B 22 0.995 6.394 -4.309 1.00 0.00 N ATOM 378 C5 DC B 22 0.655 6.056 -2.010 1.00 0.00 C ATOM 379 C6 DC B 22 -0.111 6.342 -0.930 1.00 0.00 C ATOM 0 H5' DC B 22 -1.615 10.355 -0.834 1.00 0.00 H new ATOM 0 H5'' DC B 22 -1.229 11.206 0.649 1.00 0.00 H new ATOM 0 H4' DC B 22 -2.821 10.008 1.460 1.00 0.00 H new ATOM 0 H3' DC B 22 -0.424 8.537 2.158 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.919 6.348 1.580 1.00 0.00 H new ATOM 0 H2'' DC B 22 -2.578 6.515 2.119 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.862 6.313 -0.242 1.00 0.00 H new ATOM 0 H41 DC B 22 1.829 5.810 -4.246 1.00 0.00 H new ATOM 0 H42 DC B 22 0.717 6.791 -5.206 1.00 0.00 H new ATOM 0 H5 DC B 22 1.517 5.410 -1.928 1.00 0.00 H new ATOM 0 H6 DC B 22 0.160 5.939 0.035 1.00 0.00 H new ATOM 391 P DG B 23 -1.406 8.609 4.647 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.285 9.319 5.601 1.00 0.00 O ATOM 393 OP2 DG B 23 0.001 9.041 4.503 1.00 0.00 O ATOM 394 O5' DG B 23 -1.451 7.051 4.992 1.00 0.00 O ATOM 395 C5' DG B 23 -2.687 6.342 4.971 1.00 0.00 C ATOM 396 C4' DG B 23 -2.540 4.846 4.638 1.00 0.00 C ATOM 397 O4' DG B 23 -1.282 4.622 4.020 1.00 0.00 O ATOM 398 C3' DG B 23 -2.644 3.914 5.848 1.00 0.00 C ATOM 399 O3' DG B 23 -3.903 3.280 6.082 1.00 0.00 O ATOM 400 C2' DG B 23 -1.602 2.838 5.557 1.00 0.00 C ATOM 401 C1' DG B 23 -0.653 3.462 4.515 1.00 0.00 C ATOM 402 N9 DG B 23 0.716 3.718 5.073 1.00 0.00 N ATOM 403 C8 DG B 23 1.391 2.937 5.986 1.00 0.00 C ATOM 404 N7 DG B 23 2.591 3.323 6.295 1.00 0.00 N ATOM 405 C5 DG B 23 2.772 4.433 5.465 1.00 0.00 C ATOM 406 C6 DG B 23 3.936 5.246 5.247 1.00 0.00 C ATOM 407 O6 DG B 23 5.047 5.138 5.767 1.00 0.00 O ATOM 408 N1 DG B 23 3.752 6.252 4.323 1.00 0.00 N ATOM 409 C2 DG B 23 2.578 6.464 3.683 1.00 0.00 C ATOM 410 N2 DG B 23 2.514 7.543 2.951 1.00 0.00 N ATOM 411 N3 DG B 23 1.497 5.699 3.795 1.00 0.00 N ATOM 412 C4 DG B 23 1.639 4.692 4.715 1.00 0.00 C ATOM 0 H5' DG B 23 -3.348 6.805 4.238 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.169 6.442 5.943 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.375 4.609 3.978 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.500 4.510 6.749 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.063 2.558 6.462 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.069 1.932 5.171 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.477 2.768 3.693 1.00 0.00 H new ATOM 0 H8 DG B 23 0.946 2.054 6.420 1.00 0.00 H new ATOM 0 H1 DG B 23 4.538 6.866 4.111 1.00 0.00 H new ATOM 0 H21 DG B 23 1.658 7.764 2.441 1.00 0.00 H new ATOM 0 H22 DG B 23 3.320 8.165 2.889 1.00 0.00 H new ATOM 424 P DC B 24 -5.279 4.066 6.355 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.984 5.229 7.223 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.241 3.047 6.819 1.00 0.00 O ATOM 427 O5' DC B 24 -5.784 4.539 4.916 1.00 0.00 O ATOM 428 C5' DC B 24 -6.038 5.894 4.554 1.00 0.00 C ATOM 429 C4' DC B 24 -6.067 6.094 3.021 1.00 0.00 C ATOM 430 O4' DC B 24 -5.488 5.004 2.294 1.00 0.00 O ATOM 431 C3' DC B 24 -7.464 6.269 2.426 1.00 0.00 C ATOM 432 O3' DC B 24 -7.981 7.582 2.550 1.00 0.00 O ATOM 433 C2' DC B 24 -7.164 5.873 0.993 1.00 0.00 C ATOM 434 C1' DC B 24 -6.297 4.641 1.169 1.00 0.00 C ATOM 435 N1 DC B 24 -7.179 3.431 1.345 1.00 0.00 N ATOM 436 C2 DC B 24 -7.882 2.929 0.236 1.00 0.00 C ATOM 437 O2 DC B 24 -7.821 3.459 -0.874 1.00 0.00 O ATOM 438 N3 DC B 24 -8.747 1.889 0.350 1.00 0.00 N ATOM 439 C4 DC B 24 -8.880 1.329 1.532 1.00 0.00 C ATOM 440 N4 DC B 24 -9.700 0.322 1.601 1.00 0.00 N ATOM 441 C5 DC B 24 -8.228 1.794 2.704 1.00 0.00 C ATOM 442 C6 DC B 24 -7.384 2.846 2.569 1.00 0.00 C ATOM 0 H5' DC B 24 -5.270 6.534 4.988 1.00 0.00 H new ATOM 0 H5'' DC B 24 -6.992 6.209 4.978 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.487 7.010 2.909 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.247 5.691 2.917 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.073 5.653 0.434 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.642 6.664 0.454 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.664 4.359 0.328 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.847 -0.156 2.490 1.00 0.00 H new ATOM 0 H42 DC B 24 -10.196 0.010 0.766 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.397 1.329 3.664 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.866 3.229 3.436 1.00 0.00 H new ATOM 454 P DC B 25 -9.518 7.891 2.257 1.00 0.00 P ATOM 455 OP1 DC B 25 -9.821 7.627 0.833 1.00 0.00 O ATOM 456 OP2 DC B 25 -9.792 9.233 2.807 1.00 0.00 O ATOM 457 O5' DC B 25 -10.277 6.815 3.157 1.00 0.00 O ATOM 458 C5' DC B 25 -10.375 6.967 4.569 1.00 0.00 C ATOM 459 C4' DC B 25 -10.739 5.646 5.251 1.00 0.00 C ATOM 460 O4' DC B 25 -11.981 5.137 4.786 1.00 0.00 O ATOM 461 C3' DC B 25 -9.684 4.556 5.033 1.00 0.00 C ATOM 462 O3' DC B 25 -8.672 4.625 6.028 1.00 0.00 O ATOM 463 C2' DC B 25 -10.533 3.307 5.245 1.00 0.00 C ATOM 464 C1' DC B 25 -11.958 3.719 4.840 1.00 0.00 C ATOM 465 N1 DC B 25 -12.322 3.161 3.506 1.00 0.00 N ATOM 466 C2 DC B 25 -13.094 1.990 3.438 1.00 0.00 C ATOM 467 O2 DC B 25 -13.503 1.421 4.455 1.00 0.00 O ATOM 468 N3 DC B 25 -13.388 1.417 2.241 1.00 0.00 N ATOM 469 C4 DC B 25 -12.885 1.968 1.152 1.00 0.00 C ATOM 470 N4 DC B 25 -13.160 1.354 0.040 1.00 0.00 N ATOM 471 C5 DC B 25 -12.110 3.156 1.153 1.00 0.00 C ATOM 472 C6 DC B 25 -11.848 3.733 2.350 1.00 0.00 C ATOM 0 H5' DC B 25 -11.129 7.719 4.804 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.427 7.332 4.963 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.799 5.886 6.313 1.00 0.00 H new ATOM 0 H3' DC B 25 -9.165 4.614 4.076 1.00 0.00 H new ATOM 0 H2' DC B 25 -10.174 2.478 4.635 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.498 2.978 6.283 1.00 0.00 H new ATOM 0 HO3' DC B 25 -8.051 3.876 5.915 1.00 0.00 H new ATOM 0 H1' DC B 25 -12.677 3.334 5.563 1.00 0.00 H new ATOM 0 H41 DC B 25 -12.807 1.719 -0.845 1.00 0.00 H new ATOM 0 H42 DC B 25 -13.729 0.507 0.052 1.00 0.00 H new ATOM 0 H5 DC B 25 -11.742 3.585 0.233 1.00 0.00 H new ATOM 0 H6 DC B 25 -11.267 4.642 2.396 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.291 -3.717 0.169 1.00 0.00 ZN