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+ 156:sc= 0 (180deg=-0.0203) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= -0.0909 (180deg=-0.411) USER MOD Single : A 12 GLN : amide:sc= 0.706 K(o=0.71,f=-0.17) 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= 1.37 USER MOD Single : B 20 DT C7 :methyl -30:sc= -1.35 (180deg=-1.55!) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -163:sc= 1.38 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.687 -9.508 -13.364 1.00 0.00 N ATOM 2 CA LYS A 1 4.549 -8.698 -13.859 1.00 0.00 C ATOM 3 C LYS A 1 3.436 -8.679 -12.804 1.00 0.00 C ATOM 4 O LYS A 1 2.545 -9.527 -12.816 1.00 0.00 O ATOM 5 CB LYS A 1 4.043 -9.212 -15.230 1.00 0.00 C ATOM 6 CG LYS A 1 4.666 -8.531 -16.461 1.00 0.00 C ATOM 7 CD LYS A 1 6.177 -8.764 -16.621 1.00 0.00 C ATOM 8 CE LYS A 1 6.724 -8.227 -17.952 1.00 0.00 C ATOM 9 NZ LYS A 1 6.815 -6.746 -17.988 1.00 0.00 N ATOM 0 H1 LYS A 1 6.238 -9.862 -14.172 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.296 -8.919 -12.761 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.326 -10.312 -12.812 1.00 0.00 H new ATOM 0 HA LYS A 1 4.885 -7.674 -14.021 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.237 -10.283 -15.291 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.962 -9.081 -15.272 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.159 -8.892 -17.356 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.481 -7.459 -16.400 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.704 -8.283 -15.797 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.385 -9.832 -16.552 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.713 -8.650 -18.129 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.082 -8.566 -18.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.190 -6.444 -18.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.869 -6.337 -17.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.449 -6.419 -17.232 1.00 0.00 H new ATOM 25 N GLY A 2 3.483 -7.736 -11.860 1.00 0.00 N ATOM 26 CA GLY A 2 2.537 -7.657 -10.731 1.00 0.00 C ATOM 27 C GLY A 2 2.987 -6.660 -9.656 1.00 0.00 C ATOM 28 O GLY A 2 3.909 -5.881 -9.902 1.00 0.00 O ATOM 0 H GLY A 2 4.184 -6.995 -11.853 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.555 -7.366 -11.104 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.428 -8.645 -10.283 1.00 0.00 H new ATOM 32 N CYS A 3 2.377 -6.707 -8.463 1.00 0.00 N ATOM 33 CA CYS A 3 2.862 -5.995 -7.281 1.00 0.00 C ATOM 34 C CYS A 3 4.177 -6.596 -6.795 1.00 0.00 C ATOM 35 O CYS A 3 4.386 -7.814 -6.826 1.00 0.00 O ATOM 36 CB CYS A 3 1.750 -5.955 -6.219 1.00 0.00 C ATOM 37 SG CYS A 3 2.120 -5.001 -4.725 1.00 0.00 S ATOM 0 H CYS A 3 1.527 -7.245 -8.294 1.00 0.00 H new ATOM 0 HA CYS A 3 3.095 -4.959 -7.525 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.851 -5.543 -6.677 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.517 -6.979 -5.925 1.00 0.00 H new ATOM 42 N TRP A 4 5.064 -5.711 -6.361 1.00 0.00 N ATOM 43 CA TRP A 4 6.358 -6.056 -5.778 1.00 0.00 C ATOM 44 C TRP A 4 6.304 -5.975 -4.245 1.00 0.00 C ATOM 45 O TRP A 4 7.081 -6.635 -3.552 1.00 0.00 O ATOM 46 CB TRP A 4 7.436 -5.139 -6.380 1.00 0.00 C ATOM 47 CG TRP A 4 7.398 -4.906 -7.867 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.156 -5.839 -8.815 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.633 -3.663 -8.602 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.220 -5.274 -10.073 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.537 -3.936 -10.002 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.942 -2.339 -8.229 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.775 -2.960 -10.977 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.168 -1.344 -9.200 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.079 -1.652 -10.570 1.00 0.00 C ATOM 0 H TRP A 4 4.901 -4.705 -6.405 1.00 0.00 H new ATOM 0 HA TRP A 4 6.615 -7.087 -6.020 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.368 -4.170 -5.886 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.411 -5.557 -6.130 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.943 -6.879 -8.616 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.054 -5.782 -10.942 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.006 -2.083 -7.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.725 -3.210 -12.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.411 -0.338 -8.891 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.245 -0.882 -11.308 1.00 0.00 H new ATOM 66 N LYS A 5 5.353 -5.194 -3.705 1.00 0.00 N ATOM 67 CA LYS A 5 5.259 -4.857 -2.280 1.00 0.00 C ATOM 68 C LYS A 5 4.771 -6.067 -1.499 1.00 0.00 C ATOM 69 O LYS A 5 5.499 -6.629 -0.681 1.00 0.00 O ATOM 70 CB LYS A 5 4.318 -3.651 -2.053 1.00 0.00 C ATOM 71 CG LYS A 5 4.530 -2.424 -2.952 1.00 0.00 C ATOM 72 CD LYS A 5 5.935 -1.835 -2.830 1.00 0.00 C ATOM 73 CE LYS A 5 6.844 -2.312 -3.963 1.00 0.00 C ATOM 74 NZ LYS A 5 8.263 -2.357 -3.554 1.00 0.00 N ATOM 0 H LYS A 5 4.612 -4.771 -4.264 1.00 0.00 H new ATOM 0 HA LYS A 5 6.250 -4.576 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.291 -3.993 -2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.419 -3.333 -1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.347 -2.704 -3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.797 -1.660 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.877 -0.747 -2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.368 -2.120 -1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.529 -3.304 -4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.735 -1.647 -4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.844 -2.685 -4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.572 -1.406 -3.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.373 -3.011 -2.753 1.00 0.00 H new ATOM 88 N CYS A 6 3.547 -6.470 -1.823 1.00 0.00 N ATOM 89 CA CYS A 6 2.832 -7.591 -1.238 1.00 0.00 C ATOM 90 C CYS A 6 3.035 -8.886 -2.043 1.00 0.00 C ATOM 91 O CYS A 6 3.273 -9.941 -1.448 1.00 0.00 O ATOM 92 CB CYS A 6 1.359 -7.173 -1.098 1.00 0.00 C ATOM 93 SG CYS A 6 0.571 -6.768 -2.697 1.00 0.00 S ATOM 0 H CYS A 6 3.000 -5.995 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 6 3.227 -7.830 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.803 -7.980 -0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.295 -6.307 -0.439 1.00 0.00 H new ATOM 98 N GLY A 7 2.991 -8.785 -3.377 1.00 0.00 N ATOM 99 CA GLY A 7 3.042 -9.908 -4.322 1.00 0.00 C ATOM 100 C GLY A 7 1.719 -10.197 -5.046 1.00 0.00 C ATOM 101 O GLY A 7 1.524 -11.301 -5.551 1.00 0.00 O ATOM 0 H GLY A 7 2.916 -7.883 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.811 -9.704 -5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.349 -10.805 -3.784 1.00 0.00 H new ATOM 105 N LYS A 8 0.784 -9.241 -5.069 1.00 0.00 N ATOM 106 CA LYS A 8 -0.520 -9.320 -5.755 1.00 0.00 C ATOM 107 C LYS A 8 -0.531 -8.697 -7.137 1.00 0.00 C ATOM 108 O LYS A 8 -0.394 -7.495 -7.327 1.00 0.00 O ATOM 109 CB LYS A 8 -1.556 -8.583 -4.906 1.00 0.00 C ATOM 110 CG LYS A 8 -2.029 -9.184 -3.577 1.00 0.00 C ATOM 111 CD LYS A 8 -1.696 -10.653 -3.290 1.00 0.00 C ATOM 112 CE LYS A 8 -2.225 -11.045 -1.900 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.578 -10.264 -0.816 1.00 0.00 N ATOM 0 H LYS A 8 0.917 -8.350 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.743 -10.380 -5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.152 -7.594 -4.689 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.439 -8.437 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.608 -8.583 -2.771 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.112 -9.072 -3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.142 -11.292 -4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.618 -10.807 -3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.303 -10.888 -1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.052 -12.108 -1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.721 -10.748 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.559 -10.182 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.000 -9.314 -0.773 1.00 0.00 H new ATOM 127 N GLU A 9 -0.802 -9.519 -8.126 1.00 0.00 N ATOM 128 CA GLU A 9 -0.951 -9.065 -9.499 1.00 0.00 C ATOM 129 C GLU A 9 -2.235 -8.239 -9.712 1.00 0.00 C ATOM 130 O GLU A 9 -3.174 -8.290 -8.913 1.00 0.00 O ATOM 131 CB GLU A 9 -0.843 -10.243 -10.468 1.00 0.00 C ATOM 132 CG GLU A 9 -0.222 -11.545 -9.919 1.00 0.00 C ATOM 133 CD GLU A 9 -0.085 -12.619 -11.001 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.118 -12.997 -11.603 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.056 -13.080 -11.261 1.00 0.00 O ATOM 0 H GLU A 9 -0.926 -10.524 -8.005 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.128 -8.383 -9.714 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.843 -10.473 -10.835 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.254 -9.922 -11.327 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.760 -11.328 -9.498 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.840 -11.926 -9.106 1.00 0.00 H new ATOM 142 N GLY A 10 -2.283 -7.451 -10.785 1.00 0.00 N ATOM 143 CA GLY A 10 -3.380 -6.530 -11.111 1.00 0.00 C ATOM 144 C GLY A 10 -3.151 -5.085 -10.633 1.00 0.00 C ATOM 145 O GLY A 10 -3.796 -4.155 -11.124 1.00 0.00 O ATOM 0 H GLY A 10 -1.535 -7.433 -11.478 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.527 -6.525 -12.191 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.301 -6.907 -10.666 1.00 0.00 H new ATOM 149 N HIS A 11 -2.201 -4.879 -9.715 1.00 0.00 N ATOM 150 CA HIS A 11 -1.736 -3.573 -9.237 1.00 0.00 C ATOM 151 C HIS A 11 -0.212 -3.558 -9.029 1.00 0.00 C ATOM 152 O HIS A 11 0.470 -4.486 -9.475 1.00 0.00 O ATOM 153 CB HIS A 11 -2.484 -3.204 -7.955 1.00 0.00 C ATOM 154 CG HIS A 11 -2.166 -4.053 -6.749 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.871 -5.113 -6.248 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.168 -3.799 -5.858 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.294 -5.485 -5.096 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.174 -4.769 -4.837 1.00 0.00 N ATOM 0 H HIS A 11 -1.713 -5.653 -9.265 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.953 -2.822 -9.997 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.264 -2.164 -7.713 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.555 -3.266 -8.149 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.691 -5.544 -6.675 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.474 -2.974 -5.925 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.677 -6.263 -4.452 1.00 0.00 H new ATOM 166 N GLN A 12 0.330 -2.515 -8.377 1.00 0.00 N ATOM 167 CA GLN A 12 1.752 -2.432 -8.042 1.00 0.00 C ATOM 168 C GLN A 12 2.128 -1.648 -6.775 1.00 0.00 C ATOM 169 O GLN A 12 2.967 -2.139 -6.031 1.00 0.00 O ATOM 170 CB GLN A 12 2.515 -1.905 -9.260 1.00 0.00 C ATOM 171 CG GLN A 12 3.968 -2.409 -9.292 1.00 0.00 C ATOM 172 CD GLN A 12 4.504 -2.362 -10.717 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.806 -1.313 -11.273 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.541 -3.486 -11.401 1.00 0.00 N ATOM 0 H GLN A 12 -0.211 -1.707 -8.069 1.00 0.00 H new ATOM 0 HA GLN A 12 2.044 -3.451 -7.787 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.003 -2.216 -10.171 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.509 -0.815 -9.248 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.589 -1.794 -8.640 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.017 -3.429 -8.910 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.292 -4.366 -10.950 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.819 -3.477 -12.382 1.00 0.00 H new ATOM 183 N MET A 13 1.526 -0.478 -6.513 1.00 0.00 N ATOM 184 CA MET A 13 1.750 0.334 -5.290 1.00 0.00 C ATOM 185 C MET A 13 0.556 1.258 -5.003 1.00 0.00 C ATOM 186 O MET A 13 -0.036 1.231 -3.930 1.00 0.00 O ATOM 187 CB MET A 13 3.030 1.199 -5.397 1.00 0.00 C ATOM 188 CG MET A 13 4.324 0.378 -5.362 1.00 0.00 C ATOM 189 SD MET A 13 5.859 1.296 -5.088 1.00 0.00 S ATOM 190 CE MET A 13 6.552 1.349 -6.755 1.00 0.00 C ATOM 0 H MET A 13 0.855 -0.054 -7.154 1.00 0.00 H new ATOM 0 HA MET A 13 1.867 -0.377 -4.472 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.996 1.771 -6.324 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.043 1.919 -4.578 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.231 -0.372 -4.576 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.412 -0.159 -6.306 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.501 1.886 -6.738 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.716 0.333 -7.113 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.858 1.861 -7.422 1.00 0.00 H new ATOM 200 N LYS A 14 0.117 2.024 -6.010 1.00 0.00 N ATOM 201 CA LYS A 14 -1.011 2.985 -5.947 1.00 0.00 C ATOM 202 C LYS A 14 -2.305 2.424 -5.381 1.00 0.00 C ATOM 203 O LYS A 14 -3.163 3.132 -4.850 1.00 0.00 O ATOM 204 CB LYS A 14 -1.427 3.417 -7.361 1.00 0.00 C ATOM 205 CG LYS A 14 -0.291 4.153 -8.094 1.00 0.00 C ATOM 206 CD LYS A 14 0.450 3.204 -9.032 1.00 0.00 C ATOM 207 CE LYS A 14 1.905 3.622 -9.267 1.00 0.00 C ATOM 208 NZ LYS A 14 2.512 2.875 -10.392 1.00 0.00 N ATOM 0 H LYS A 14 0.551 1.996 -6.933 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.621 3.779 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.722 2.540 -7.937 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.300 4.066 -7.300 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.700 4.988 -8.662 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.406 4.572 -7.368 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.428 2.197 -8.615 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.071 3.164 -9.988 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.948 4.691 -9.474 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.485 3.450 -8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.497 3.183 -10.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.493 1.856 -10.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.973 3.060 -11.262 1.00 0.00 H new ATOM 222 N ASP A 15 -2.453 1.148 -5.668 1.00 0.00 N ATOM 223 CA ASP A 15 -3.647 0.359 -5.498 1.00 0.00 C ATOM 224 C ASP A 15 -3.420 -0.787 -4.503 1.00 0.00 C ATOM 225 O ASP A 15 -4.337 -1.560 -4.202 1.00 0.00 O ATOM 226 CB ASP A 15 -4.011 -0.159 -6.885 1.00 0.00 C ATOM 227 CG ASP A 15 -5.456 0.139 -7.278 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.394 -0.594 -6.881 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.694 1.158 -7.967 1.00 0.00 O ATOM 0 H ASP A 15 -1.685 0.599 -6.054 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.460 0.953 -5.080 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.342 0.288 -7.620 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.847 -1.236 -6.918 1.00 0.00 H new ATOM 234 N CYS A 16 -2.178 -0.924 -4.024 1.00 0.00 N ATOM 235 CA CYS A 16 -1.813 -1.903 -3.028 1.00 0.00 C ATOM 236 C CYS A 16 -2.371 -1.495 -1.651 1.00 0.00 C ATOM 237 O CYS A 16 -2.880 -0.392 -1.440 1.00 0.00 O ATOM 238 CB CYS A 16 -0.290 -2.116 -3.054 1.00 0.00 C ATOM 239 SG CYS A 16 0.027 -3.723 -2.292 1.00 0.00 S ATOM 0 H CYS A 16 -1.397 -0.344 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.264 -2.870 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.086 -2.093 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.220 -1.322 -2.508 1.00 0.00 H new ATOM 244 N THR A 17 -2.274 -2.421 -0.707 1.00 0.00 N ATOM 245 CA THR A 17 -2.599 -2.189 0.700 1.00 0.00 C ATOM 246 C THR A 17 -1.384 -1.660 1.484 1.00 0.00 C ATOM 247 O THR A 17 -1.534 -1.179 2.610 1.00 0.00 O ATOM 248 CB THR A 17 -3.288 -3.449 1.267 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.598 -3.269 2.614 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.531 -4.776 1.203 1.00 0.00 C ATOM 0 H THR A 17 -1.962 -3.373 -0.898 1.00 0.00 H new ATOM 0 HA THR A 17 -3.322 -1.381 0.810 1.00 0.00 H new ATOM 0 HB THR A 17 -4.146 -3.541 0.602 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.218 -2.516 2.709 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.143 -5.566 1.639 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.311 -5.019 0.164 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.599 -4.690 1.761 1.00 0.00 H new ATOM 258 N GLU A 18 -0.171 -1.715 0.907 1.00 0.00 N ATOM 259 CA GLU A 18 1.094 -1.470 1.618 1.00 0.00 C ATOM 260 C GLU A 18 2.197 -0.913 0.675 1.00 0.00 C ATOM 261 O GLU A 18 2.726 -1.663 -0.144 1.00 0.00 O ATOM 262 CB GLU A 18 1.576 -2.790 2.280 1.00 0.00 C ATOM 263 CG GLU A 18 0.487 -3.786 2.723 1.00 0.00 C ATOM 264 CD GLU A 18 1.021 -5.039 3.411 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.952 -5.690 2.884 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.524 -5.394 4.507 1.00 0.00 O ATOM 0 H GLU A 18 -0.041 -1.934 -0.081 1.00 0.00 H new ATOM 0 HA GLU A 18 0.910 -0.714 2.381 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.237 -3.300 1.579 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.176 -2.532 3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.199 -3.278 3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.092 -4.085 1.849 1.00 0.00 H new ATOM 273 N ARG A 19 2.604 0.356 0.862 1.00 0.00 N ATOM 274 CA ARG A 19 3.729 1.054 0.173 1.00 0.00 C ATOM 275 C ARG A 19 3.688 1.097 -1.368 1.00 0.00 C ATOM 276 O ARG A 19 4.739 1.453 -1.944 1.00 0.00 O ATOM 277 CB ARG A 19 5.045 0.708 0.893 1.00 0.00 C ATOM 278 CG ARG A 19 5.899 -0.380 0.249 1.00 0.00 C ATOM 279 CD ARG A 19 7.155 -0.608 1.085 1.00 0.00 C ATOM 280 NE ARG A 19 6.961 -1.609 2.144 1.00 0.00 N ATOM 281 CZ ARG A 19 7.930 -2.139 2.858 1.00 0.00 C ATOM 282 NH1 ARG A 19 9.157 -1.731 2.773 1.00 0.00 N ATOM 283 NH2 ARG A 19 7.670 -3.097 3.691 1.00 0.00 N ATOM 284 OXT ARG A 19 2.584 1.102 -1.934 1.00 0.00 O ATOM 0 H ARG A 19 2.137 0.965 1.534 1.00 0.00 H new ATOM 0 HA ARG A 19 3.608 2.131 0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.644 1.615 0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.808 0.400 1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.329 -1.306 0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.173 -0.089 -0.765 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.967 -0.929 0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.462 0.336 1.535 1.00 0.00 H new ATOM 0 HE ARG A 19 6.007 -1.914 2.339 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.399 -0.973 2.135 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.880 -2.168 3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.715 -3.439 3.792 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.421 -3.509 4.245 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.412 -3.143 1.714 1.00 0.00 O ATOM 300 C5' DT B 20 -9.831 -3.068 1.821 1.00 0.00 C ATOM 301 C4' DT B 20 -10.348 -1.784 2.495 1.00 0.00 C ATOM 302 O4' DT B 20 -9.900 -1.677 3.845 1.00 0.00 O ATOM 303 C3' DT B 20 -9.954 -0.470 1.792 1.00 0.00 C ATOM 304 O3' DT B 20 -11.080 0.295 1.357 1.00 0.00 O ATOM 305 C2' DT B 20 -9.270 0.332 2.896 1.00 0.00 C ATOM 306 C1' DT B 20 -9.895 -0.292 4.140 1.00 0.00 C ATOM 307 N1 DT B 20 -9.215 0.040 5.427 1.00 0.00 N ATOM 308 C2 DT B 20 -9.909 0.836 6.350 1.00 0.00 C ATOM 309 O2 DT B 20 -11.026 1.299 6.141 1.00 0.00 O ATOM 310 N3 DT B 20 -9.284 1.111 7.545 1.00 0.00 N ATOM 311 C4 DT B 20 -8.032 0.680 7.914 1.00 0.00 C ATOM 312 O4 DT B 20 -7.583 1.022 9.012 1.00 0.00 O ATOM 313 C5 DT B 20 -7.362 -0.157 6.917 1.00 0.00 C ATOM 314 C7 DT B 20 -5.994 -0.730 7.228 1.00 0.00 C ATOM 315 C6 DT B 20 -7.953 -0.438 5.721 1.00 0.00 C ATOM 0 H5' DT B 20 -10.187 -3.930 2.386 1.00 0.00 H new ATOM 0 H5'' DT B 20 -10.263 -3.140 0.823 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.430 -1.896 2.432 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.352 -0.680 0.908 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.186 0.218 2.878 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.479 1.399 2.820 1.00 0.00 H new ATOM 0 HO5' DT B 20 -8.161 -3.984 1.278 1.00 0.00 H new ATOM 0 H1' DT B 20 -10.891 0.109 4.327 1.00 0.00 H new ATOM 0 H3 DT B 20 -9.795 1.685 8.216 1.00 0.00 H new ATOM 0 H71 DT B 20 -5.461 -0.056 7.898 1.00 0.00 H new ATOM 0 H72 DT B 20 -6.107 -1.703 7.707 1.00 0.00 H new ATOM 0 H73 DT B 20 -5.429 -0.844 6.303 1.00 0.00 H new ATOM 0 H6 DT B 20 -7.428 -1.041 4.995 1.00 0.00 H new ATOM 329 P DA B 21 -11.530 0.320 -0.179 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.391 1.501 -0.419 1.00 0.00 O ATOM 331 OP2 DA B 21 -12.002 -1.025 -0.556 1.00 0.00 O ATOM 332 O5' DA B 21 -10.166 0.576 -0.946 1.00 0.00 O ATOM 333 C5' DA B 21 -9.515 1.836 -0.856 1.00 0.00 C ATOM 334 C4' DA B 21 -7.994 1.678 -0.849 1.00 0.00 C ATOM 335 O4' DA B 21 -7.542 1.382 0.456 1.00 0.00 O ATOM 336 C3' DA B 21 -7.414 0.568 -1.759 1.00 0.00 C ATOM 337 O3' DA B 21 -6.628 1.075 -2.835 1.00 0.00 O ATOM 338 C2' DA B 21 -6.620 -0.224 -0.707 1.00 0.00 C ATOM 339 C1' DA B 21 -6.262 0.828 0.291 1.00 0.00 C ATOM 340 N9 DA B 21 -5.692 0.297 1.545 1.00 0.00 N ATOM 341 C8 DA B 21 -5.918 -0.910 2.137 1.00 0.00 C ATOM 342 N7 DA B 21 -5.364 -1.052 3.313 1.00 0.00 N ATOM 343 C5 DA B 21 -4.628 0.135 3.459 1.00 0.00 C ATOM 344 C6 DA B 21 -3.767 0.693 4.439 1.00 0.00 C ATOM 345 N6 DA B 21 -3.355 0.099 5.541 1.00 0.00 N ATOM 346 N1 DA B 21 -3.338 1.954 4.347 1.00 0.00 N ATOM 347 C2 DA B 21 -3.630 2.624 3.237 1.00 0.00 C ATOM 348 N3 DA B 21 -4.327 2.195 2.193 1.00 0.00 N ATOM 349 C4 DA B 21 -4.821 0.948 2.379 1.00 0.00 C ATOM 0 H5' DA B 21 -9.833 2.348 0.052 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.814 2.463 -1.696 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.645 2.636 -1.235 1.00 0.00 H new ATOM 0 H3' DA B 21 -8.148 -0.023 -2.307 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.218 -1.019 -0.261 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.735 -0.694 -1.136 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.475 1.517 -0.016 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.507 -1.687 1.672 1.00 0.00 H new ATOM 0 H61 DA B 21 -2.733 0.590 6.183 1.00 0.00 H new ATOM 0 H62 DA B 21 -3.658 -0.852 5.751 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.256 3.636 3.178 1.00 0.00 H new ATOM 361 P DC B 22 -7.240 2.131 -3.883 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.711 2.009 -3.918 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.521 2.121 -5.167 1.00 0.00 O ATOM 364 O5' DC B 22 -6.832 3.505 -3.189 1.00 0.00 O ATOM 365 C5' DC B 22 -7.721 4.605 -3.029 1.00 0.00 C ATOM 366 C4' DC B 22 -7.209 5.581 -1.955 1.00 0.00 C ATOM 367 O4' DC B 22 -7.804 5.289 -0.694 1.00 0.00 O ATOM 368 C3' DC B 22 -5.680 5.579 -1.729 1.00 0.00 C ATOM 369 O3' DC B 22 -5.155 6.889 -1.893 1.00 0.00 O ATOM 370 C2' DC B 22 -5.539 5.083 -0.294 1.00 0.00 C ATOM 371 C1' DC B 22 -6.851 5.580 0.315 1.00 0.00 C ATOM 372 N1 DC B 22 -7.280 4.966 1.602 1.00 0.00 N ATOM 373 C2 DC B 22 -8.098 5.701 2.467 1.00 0.00 C ATOM 374 O2 DC B 22 -8.458 6.850 2.197 1.00 0.00 O ATOM 375 N3 DC B 22 -8.544 5.166 3.632 1.00 0.00 N ATOM 376 C4 DC B 22 -8.117 3.964 3.966 1.00 0.00 C ATOM 377 N4 DC B 22 -8.471 3.505 5.126 1.00 0.00 N ATOM 378 C5 DC B 22 -7.307 3.162 3.129 1.00 0.00 C ATOM 379 C6 DC B 22 -6.913 3.701 1.955 1.00 0.00 C ATOM 0 H5' DC B 22 -8.710 4.240 -2.751 1.00 0.00 H new ATOM 0 H5'' DC B 22 -7.830 5.129 -3.978 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.487 6.561 -2.344 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.131 4.957 -2.436 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.444 3.999 -0.240 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.667 5.505 0.205 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.737 6.629 0.588 1.00 0.00 H new ATOM 0 H41 DC B 22 -8.163 2.580 5.424 1.00 0.00 H new ATOM 0 H42 DC B 22 -9.058 4.070 5.740 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.016 2.162 3.416 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.297 3.120 1.284 1.00 0.00 H new ATOM 391 P DG B 23 -4.893 7.488 -3.358 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.158 8.936 -3.293 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.546 6.637 -4.380 1.00 0.00 O ATOM 394 O5' DG B 23 -3.321 7.291 -3.533 1.00 0.00 O ATOM 395 C5' DG B 23 -2.838 6.013 -3.910 1.00 0.00 C ATOM 396 C4' DG B 23 -1.566 5.572 -3.207 1.00 0.00 C ATOM 397 O4' DG B 23 -0.443 5.615 -4.062 1.00 0.00 O ATOM 398 C3' DG B 23 -1.047 6.414 -2.053 1.00 0.00 C ATOM 399 O3' DG B 23 -1.835 6.382 -0.874 1.00 0.00 O ATOM 400 C2' DG B 23 0.272 5.677 -1.887 1.00 0.00 C ATOM 401 C1' DG B 23 0.613 5.121 -3.266 1.00 0.00 C ATOM 402 N9 DG B 23 1.983 5.474 -3.711 1.00 0.00 N ATOM 403 C8 DG B 23 3.126 4.807 -3.352 1.00 0.00 C ATOM 404 N7 DG B 23 4.193 5.225 -3.976 1.00 0.00 N ATOM 405 C5 DG B 23 3.754 6.315 -4.730 1.00 0.00 C ATOM 406 C6 DG B 23 4.470 7.235 -5.578 1.00 0.00 C ATOM 407 O6 DG B 23 5.670 7.277 -5.854 1.00 0.00 O ATOM 408 N1 DG B 23 3.658 8.184 -6.167 1.00 0.00 N ATOM 409 C2 DG B 23 2.320 8.231 -5.990 1.00 0.00 C ATOM 410 N2 DG B 23 1.674 9.153 -6.644 1.00 0.00 N ATOM 411 N3 DG B 23 1.612 7.431 -5.188 1.00 0.00 N ATOM 412 C4 DG B 23 2.390 6.476 -4.581 1.00 0.00 C ATOM 0 H5' DG B 23 -2.659 6.012 -4.985 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.617 5.275 -3.715 1.00 0.00 H new ATOM 0 H4' DG B 23 -1.901 4.594 -2.861 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.017 7.488 -2.236 1.00 0.00 H new ATOM 0 H2' DG B 23 1.053 6.349 -1.532 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.183 4.876 -1.153 1.00 0.00 H new ATOM 0 H1' DG B 23 0.668 4.033 -3.312 1.00 0.00 H new ATOM 0 H8 DG B 23 3.142 4.011 -2.622 1.00 0.00 H new ATOM 0 H1 DG B 23 4.091 8.886 -6.767 1.00 0.00 H new ATOM 0 H21 DG B 23 0.662 9.233 -6.547 1.00 0.00 H new ATOM 0 H22 DG B 23 2.180 9.795 -7.254 1.00 0.00 H new ATOM 424 P DC B 24 -1.432 7.279 0.377 1.00 0.00 P ATOM 425 OP1 DC B 24 -2.527 7.232 1.370 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.048 8.599 -0.158 1.00 0.00 O ATOM 427 O5' DC B 24 -0.136 6.587 0.987 1.00 0.00 O ATOM 428 C5' DC B 24 0.587 7.166 2.067 1.00 0.00 C ATOM 429 C4' DC B 24 2.013 6.595 2.188 1.00 0.00 C ATOM 430 O4' DC B 24 2.020 5.265 2.696 1.00 0.00 O ATOM 431 C3' DC B 24 2.749 6.593 0.845 1.00 0.00 C ATOM 432 O3' DC B 24 4.057 7.139 0.950 1.00 0.00 O ATOM 433 C2' DC B 24 2.767 5.117 0.477 1.00 0.00 C ATOM 434 C1' DC B 24 2.131 4.327 1.636 1.00 0.00 C ATOM 435 N1 DC B 24 0.881 3.642 1.190 1.00 0.00 N ATOM 436 C2 DC B 24 -0.331 3.716 1.897 1.00 0.00 C ATOM 437 O2 DC B 24 -0.444 4.184 3.034 1.00 0.00 O ATOM 438 N3 DC B 24 -1.458 3.221 1.350 1.00 0.00 N ATOM 439 C4 DC B 24 -1.406 2.621 0.186 1.00 0.00 C ATOM 440 N4 DC B 24 -2.541 2.134 -0.206 1.00 0.00 N ATOM 441 C5 DC B 24 -0.199 2.436 -0.534 1.00 0.00 C ATOM 442 C6 DC B 24 0.928 2.921 0.026 1.00 0.00 C ATOM 0 H5' DC B 24 0.048 6.991 2.998 1.00 0.00 H new ATOM 0 H5'' DC B 24 0.641 8.246 1.928 1.00 0.00 H new ATOM 0 H4' DC B 24 2.527 7.255 2.887 1.00 0.00 H new ATOM 0 H3' DC B 24 2.268 7.215 0.090 1.00 0.00 H new ATOM 0 H2' DC B 24 2.214 4.948 -0.447 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.789 4.781 0.303 1.00 0.00 H new ATOM 0 H1' DC B 24 2.723 3.485 1.995 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.606 1.647 -1.100 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.370 2.237 0.380 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.183 1.930 -1.488 1.00 0.00 H new ATOM 0 H6 DC B 24 1.880 2.739 -0.450 1.00 0.00 H new ATOM 454 P DC B 25 4.818 7.768 -0.319 1.00 0.00 P ATOM 455 OP1 DC B 25 5.715 8.811 0.231 1.00 0.00 O ATOM 456 OP2 DC B 25 3.814 8.161 -1.325 1.00 0.00 O ATOM 457 O5' DC B 25 5.704 6.554 -0.864 1.00 0.00 O ATOM 458 C5' DC B 25 6.726 6.716 -1.840 1.00 0.00 C ATOM 459 C4' DC B 25 7.595 5.454 -2.064 1.00 0.00 C ATOM 460 O4' DC B 25 8.487 5.189 -0.981 1.00 0.00 O ATOM 461 C3' DC B 25 6.806 4.169 -2.355 1.00 0.00 C ATOM 462 O3' DC B 25 7.139 3.618 -3.614 1.00 0.00 O ATOM 463 C2' DC B 25 7.196 3.182 -1.266 1.00 0.00 C ATOM 464 C1' DC B 25 8.180 3.946 -0.357 1.00 0.00 C ATOM 465 N1 DC B 25 7.589 4.228 0.981 1.00 0.00 N ATOM 466 C2 DC B 25 8.372 4.169 2.137 1.00 0.00 C ATOM 467 O2 DC B 25 9.601 4.117 2.084 1.00 0.00 O ATOM 468 N3 DC B 25 7.792 4.189 3.367 1.00 0.00 N ATOM 469 C4 DC B 25 6.475 4.319 3.430 1.00 0.00 C ATOM 470 N4 DC B 25 5.956 4.288 4.612 1.00 0.00 N ATOM 471 C5 DC B 25 5.648 4.525 2.299 1.00 0.00 C ATOM 472 C6 DC B 25 6.250 4.456 1.099 1.00 0.00 C ATOM 0 H5' DC B 25 7.373 7.540 -1.539 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.267 7.000 -2.787 1.00 0.00 H new ATOM 0 H4' DC B 25 8.160 5.714 -2.959 1.00 0.00 H new ATOM 0 H3' DC B 25 5.737 4.384 -2.371 1.00 0.00 H new ATOM 0 H2' DC B 25 6.322 2.848 -0.707 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.662 2.292 -1.690 1.00 0.00 H new ATOM 0 HO3' DC B 25 6.445 2.982 -3.886 1.00 0.00 H new ATOM 0 H1' DC B 25 9.069 3.331 -0.217 1.00 0.00 H new ATOM 0 H41 DC B 25 4.947 4.383 4.729 1.00 0.00 H new ATOM 0 H42 DC B 25 6.555 4.169 5.429 1.00 0.00 H new ATOM 0 H5 DC B 25 4.591 4.727 2.395 1.00 0.00 H new ATOM 0 H6 DC B 25 5.658 4.585 0.205 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.490 -5.031 -3.651 1.00 0.00 ZN