USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, 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 Single : A 1 LYS N :NH3+ -129:sc= -0.232 (180deg=-0.757) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -107:sc= 0.103 (180deg=-0.427) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.629 (180deg=-1.1) USER MOD Single : A 11 HIS : no HE2:sc= -3.29! C(o=-3.3!,f=-4.5!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc=-0.00711 (180deg=-0.227) USER MOD Single : A 17 THR OG1 : rot 120:sc= 1.72 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) 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 -6.332 -10.413 5.935 1.00 0.00 N ATOM 2 CA LYS A 1 -6.015 -11.426 4.894 1.00 0.00 C ATOM 3 C LYS A 1 -4.733 -11.058 4.119 1.00 0.00 C ATOM 4 O LYS A 1 -4.667 -11.221 2.898 1.00 0.00 O ATOM 5 CB LYS A 1 -7.219 -11.638 3.935 1.00 0.00 C ATOM 6 CG LYS A 1 -8.582 -11.961 4.579 1.00 0.00 C ATOM 7 CD LYS A 1 -8.941 -13.449 4.701 1.00 0.00 C ATOM 8 CE LYS A 1 -10.339 -13.621 5.318 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.353 -13.396 6.782 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.488 -10.889 6.846 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.539 -9.747 6.024 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.191 -9.894 5.664 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.825 -12.372 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.335 -10.737 3.333 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.968 -12.448 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.602 -11.521 5.576 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.361 -11.468 3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.912 -13.917 3.717 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.200 -13.958 5.318 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.029 -12.925 4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.703 -14.626 5.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.319 -13.525 7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.717 -14.077 7.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.033 -12.428 6.988 1.00 0.00 H new ATOM 25 N GLY A 2 -3.669 -10.607 4.796 1.00 0.00 N ATOM 26 CA GLY A 2 -2.363 -10.330 4.186 1.00 0.00 C ATOM 27 C GLY A 2 -1.998 -8.847 4.095 1.00 0.00 C ATOM 28 O GLY A 2 -1.900 -8.181 5.126 1.00 0.00 O ATOM 0 H GLY A 2 -3.692 -10.422 5.799 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.593 -10.844 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.349 -10.755 3.182 1.00 0.00 H new ATOM 32 N CYS A 3 -1.771 -8.327 2.877 1.00 0.00 N ATOM 33 CA CYS A 3 -1.628 -6.880 2.670 1.00 0.00 C ATOM 34 C CYS A 3 -2.904 -6.168 3.149 1.00 0.00 C ATOM 35 O CYS A 3 -3.988 -6.750 3.239 1.00 0.00 O ATOM 36 CB CYS A 3 -1.348 -6.550 1.187 1.00 0.00 C ATOM 37 SG CYS A 3 -0.168 -5.171 0.911 1.00 0.00 S ATOM 0 H CYS A 3 -1.683 -8.885 2.027 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.775 -6.527 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.960 -7.444 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.292 -6.304 0.700 1.00 0.00 H new ATOM 42 N TRP A 4 -2.764 -4.881 3.412 1.00 0.00 N ATOM 43 CA TRP A 4 -3.853 -4.007 3.840 1.00 0.00 C ATOM 44 C TRP A 4 -4.771 -3.585 2.687 1.00 0.00 C ATOM 45 O TRP A 4 -5.990 -3.488 2.871 1.00 0.00 O ATOM 46 CB TRP A 4 -3.185 -2.805 4.487 1.00 0.00 C ATOM 47 CG TRP A 4 -3.954 -1.548 4.555 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.157 -1.334 5.131 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.556 -0.301 3.963 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.536 -0.027 4.917 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.603 0.632 4.154 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.422 0.102 3.243 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.565 1.897 3.585 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -2.367 1.378 2.684 1.00 0.00 C ATOM 55 CH2 TRP A 4 -3.440 2.275 2.825 1.00 0.00 C ATOM 0 H TRP A 4 -1.869 -4.398 3.333 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.510 -4.531 4.534 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.906 -3.083 5.503 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.260 -2.604 3.946 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.731 -2.071 5.673 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.393 0.394 5.276 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.591 -0.577 3.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.387 2.583 3.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.488 1.681 2.135 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.403 3.246 2.355 1.00 0.00 H new ATOM 66 N LYS A 5 -4.193 -3.310 1.510 1.00 0.00 N ATOM 67 CA LYS A 5 -4.922 -2.878 0.299 1.00 0.00 C ATOM 68 C LYS A 5 -4.828 -3.883 -0.846 1.00 0.00 C ATOM 69 O LYS A 5 -5.794 -4.037 -1.589 1.00 0.00 O ATOM 70 CB LYS A 5 -4.492 -1.448 -0.085 1.00 0.00 C ATOM 71 CG LYS A 5 -3.195 -1.306 -0.902 1.00 0.00 C ATOM 72 CD LYS A 5 -3.360 -1.377 -2.435 1.00 0.00 C ATOM 73 CE LYS A 5 -4.009 -0.117 -3.022 1.00 0.00 C ATOM 74 NZ LYS A 5 -5.464 -0.241 -3.280 1.00 0.00 N ATOM 0 H LYS A 5 -3.186 -3.382 1.365 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.987 -2.848 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.302 -0.991 -0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.380 -0.870 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.730 -0.353 -0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.504 -2.090 -0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.383 -1.525 -2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.967 -2.246 -2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.843 0.715 -2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.507 0.134 -3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.630 -0.311 -4.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.828 -1.095 -2.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.955 0.596 -2.906 1.00 0.00 H new ATOM 88 N CYS A 6 -3.687 -4.557 -0.980 1.00 0.00 N ATOM 89 CA CYS A 6 -3.374 -5.401 -2.121 1.00 0.00 C ATOM 90 C CYS A 6 -4.115 -6.748 -2.056 1.00 0.00 C ATOM 91 O CYS A 6 -4.773 -7.141 -3.016 1.00 0.00 O ATOM 92 CB CYS A 6 -1.850 -5.583 -2.184 1.00 0.00 C ATOM 93 SG CYS A 6 -0.956 -4.034 -1.874 1.00 0.00 S ATOM 0 H CYS A 6 -2.943 -4.528 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.718 -4.920 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.545 -6.329 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.573 -5.969 -3.165 1.00 0.00 H new ATOM 98 N GLY A 7 -4.017 -7.439 -0.921 1.00 0.00 N ATOM 99 CA GLY A 7 -4.676 -8.716 -0.646 1.00 0.00 C ATOM 100 C GLY A 7 -3.823 -9.937 -0.984 1.00 0.00 C ATOM 101 O GLY A 7 -4.333 -10.877 -1.594 1.00 0.00 O ATOM 0 H GLY A 7 -3.454 -7.112 -0.136 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.946 -8.755 0.409 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.604 -8.765 -1.215 1.00 0.00 H new ATOM 105 N LYS A 8 -2.513 -9.897 -0.685 1.00 0.00 N ATOM 106 CA LYS A 8 -1.528 -10.876 -1.201 1.00 0.00 C ATOM 107 C LYS A 8 -0.535 -11.463 -0.187 1.00 0.00 C ATOM 108 O LYS A 8 0.430 -12.116 -0.576 1.00 0.00 O ATOM 109 CB LYS A 8 -0.750 -10.279 -2.381 1.00 0.00 C ATOM 110 CG LYS A 8 -1.622 -9.623 -3.466 1.00 0.00 C ATOM 111 CD LYS A 8 -0.795 -9.143 -4.669 1.00 0.00 C ATOM 112 CE LYS A 8 -0.188 -7.741 -4.554 1.00 0.00 C ATOM 113 NZ LYS A 8 0.627 -7.577 -3.332 1.00 0.00 N ATOM 0 H LYS A 8 -2.103 -9.187 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.146 -11.721 -1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.052 -9.535 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.155 -11.068 -2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.373 -10.336 -3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.158 -8.777 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.014 -9.854 -4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.430 -9.170 -5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.431 -7.543 -5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.988 -7.001 -4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.189 -6.705 -3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.002 -7.519 -2.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.265 -8.392 -3.228 1.00 0.00 H new ATOM 127 N GLU A 9 -0.738 -11.218 1.107 1.00 0.00 N ATOM 128 CA GLU A 9 0.111 -11.758 2.193 1.00 0.00 C ATOM 129 C GLU A 9 1.625 -11.457 2.046 1.00 0.00 C ATOM 130 O GLU A 9 2.480 -12.217 2.519 1.00 0.00 O ATOM 131 CB GLU A 9 -0.221 -13.247 2.404 1.00 0.00 C ATOM 132 CG GLU A 9 -1.680 -13.469 2.850 1.00 0.00 C ATOM 133 CD GLU A 9 -2.128 -14.927 2.724 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.463 -15.842 3.265 1.00 0.00 O ATOM 135 OE2 GLU A 9 -3.167 -15.195 2.072 1.00 0.00 O ATOM 0 H GLU A 9 -1.503 -10.634 1.445 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.137 -11.219 3.107 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.041 -13.791 1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.452 -13.663 3.154 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.790 -13.149 3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.337 -12.839 2.250 1.00 0.00 H new ATOM 142 N GLY A 10 1.965 -10.353 1.369 1.00 0.00 N ATOM 143 CA GLY A 10 3.336 -9.963 1.052 1.00 0.00 C ATOM 144 C GLY A 10 3.999 -9.175 2.180 1.00 0.00 C ATOM 145 O GLY A 10 5.159 -9.422 2.497 1.00 0.00 O ATOM 0 H GLY A 10 1.272 -9.691 1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.925 -10.856 0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.338 -9.361 0.144 1.00 0.00 H new ATOM 149 N HIS A 11 3.263 -8.253 2.803 1.00 0.00 N ATOM 150 CA HIS A 11 3.722 -7.430 3.927 1.00 0.00 C ATOM 151 C HIS A 11 2.543 -6.731 4.636 1.00 0.00 C ATOM 152 O HIS A 11 1.377 -7.039 4.396 1.00 0.00 O ATOM 153 CB HIS A 11 4.740 -6.389 3.413 1.00 0.00 C ATOM 154 CG HIS A 11 4.293 -5.674 2.167 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.993 -5.569 0.986 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.112 -5.008 1.995 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.243 -4.855 0.135 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.067 -4.551 0.684 1.00 0.00 N ATOM 0 H HIS A 11 2.301 -8.051 2.532 1.00 0.00 H new ATOM 0 HA HIS A 11 4.201 -8.079 4.660 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.924 -5.655 4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.689 -6.888 3.215 1.00 0.00 H new ATOM 0 HD1 HIS A 11 5.914 -5.963 0.794 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.349 -4.863 2.745 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.550 -4.566 -0.859 1.00 0.00 H new ATOM 166 N GLN A 12 2.861 -5.760 5.487 1.00 0.00 N ATOM 167 CA GLN A 12 1.963 -4.866 6.202 1.00 0.00 C ATOM 168 C GLN A 12 2.097 -3.421 5.714 1.00 0.00 C ATOM 169 O GLN A 12 2.904 -3.098 4.847 1.00 0.00 O ATOM 170 CB GLN A 12 2.282 -5.025 7.693 1.00 0.00 C ATOM 171 CG GLN A 12 1.109 -5.575 8.507 1.00 0.00 C ATOM 172 CD GLN A 12 1.548 -5.887 9.931 1.00 0.00 C ATOM 173 OE1 GLN A 12 1.955 -6.998 10.241 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.512 -4.945 10.849 1.00 0.00 N ATOM 0 H GLN A 12 3.837 -5.564 5.711 1.00 0.00 H new ATOM 0 HA GLN A 12 0.920 -5.124 6.016 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.137 -5.691 7.806 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.576 -4.057 8.100 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.296 -4.849 8.522 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.722 -6.477 8.034 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.176 -4.012 10.610 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.820 -5.148 11.800 1.00 0.00 H new ATOM 183 N MET A 13 1.267 -2.533 6.259 1.00 0.00 N ATOM 184 CA MET A 13 1.012 -1.197 5.716 1.00 0.00 C ATOM 185 C MET A 13 2.257 -0.329 5.630 1.00 0.00 C ATOM 186 O MET A 13 2.398 0.401 4.653 1.00 0.00 O ATOM 187 CB MET A 13 -0.076 -0.482 6.525 1.00 0.00 C ATOM 188 CG MET A 13 -1.186 -1.411 6.987 1.00 0.00 C ATOM 189 SD MET A 13 -0.903 -2.288 8.542 1.00 0.00 S ATOM 190 CE MET A 13 -2.438 -3.216 8.631 1.00 0.00 C ATOM 0 H MET A 13 0.740 -2.726 7.111 1.00 0.00 H new ATOM 0 HA MET A 13 0.668 -1.349 4.693 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.379 -0.009 7.395 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.507 0.315 5.918 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.101 -0.827 7.085 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.361 -2.150 6.205 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.444 -3.823 9.536 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.280 -2.525 8.652 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.522 -3.864 7.759 1.00 0.00 H new ATOM 200 N LYS A 14 3.157 -0.452 6.611 1.00 0.00 N ATOM 201 CA LYS A 14 4.452 0.241 6.661 1.00 0.00 C ATOM 202 C LYS A 14 5.385 -0.150 5.519 1.00 0.00 C ATOM 203 O LYS A 14 6.253 0.642 5.161 1.00 0.00 O ATOM 204 CB LYS A 14 5.094 -0.021 8.028 1.00 0.00 C ATOM 205 CG LYS A 14 4.531 0.901 9.129 1.00 0.00 C ATOM 206 CD LYS A 14 4.620 0.275 10.536 1.00 0.00 C ATOM 207 CE LYS A 14 3.261 -0.015 11.201 1.00 0.00 C ATOM 208 NZ LYS A 14 2.350 -0.793 10.332 1.00 0.00 N ATOM 0 H LYS A 14 3.001 -1.055 7.418 1.00 0.00 H new ATOM 0 HA LYS A 14 4.275 1.309 6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.930 -1.061 8.310 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.172 0.123 7.954 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.077 1.844 9.121 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.490 1.133 8.905 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.182 -0.657 10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.189 0.945 11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.426 -0.562 12.129 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.784 0.928 11.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.597 -1.217 10.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.927 -0.163 9.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.885 -1.546 9.854 1.00 0.00 H new ATOM 222 N ASP A 15 5.174 -1.333 4.936 1.00 0.00 N ATOM 223 CA ASP A 15 5.915 -1.858 3.787 1.00 0.00 C ATOM 224 C ASP A 15 5.139 -1.726 2.455 1.00 0.00 C ATOM 225 O ASP A 15 5.769 -1.648 1.392 1.00 0.00 O ATOM 226 CB ASP A 15 6.279 -3.314 4.095 1.00 0.00 C ATOM 227 CG ASP A 15 7.742 -3.503 4.486 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.568 -3.661 3.557 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.071 -3.564 5.695 1.00 0.00 O ATOM 0 H ASP A 15 4.454 -1.976 5.265 1.00 0.00 H new ATOM 0 HA ASP A 15 6.817 -1.264 3.641 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.645 -3.676 4.904 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.062 -3.928 3.221 1.00 0.00 H new ATOM 234 N CYS A 16 3.801 -1.676 2.519 1.00 0.00 N ATOM 235 CA CYS A 16 2.877 -1.476 1.409 1.00 0.00 C ATOM 236 C CYS A 16 2.819 0.013 1.042 1.00 0.00 C ATOM 237 O CYS A 16 3.438 0.456 0.070 1.00 0.00 O ATOM 238 CB CYS A 16 1.500 -2.068 1.798 1.00 0.00 C ATOM 239 SG CYS A 16 0.215 -1.941 0.527 1.00 0.00 S ATOM 0 H CYS A 16 3.310 -1.782 3.407 1.00 0.00 H new ATOM 0 HA CYS A 16 3.216 -1.998 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.634 -3.120 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.148 -1.565 2.699 1.00 0.00 H new ATOM 244 N THR A 17 2.070 0.764 1.855 1.00 0.00 N ATOM 245 CA THR A 17 1.660 2.155 1.646 1.00 0.00 C ATOM 246 C THR A 17 1.235 2.419 0.187 1.00 0.00 C ATOM 247 O THR A 17 1.630 3.404 -0.411 1.00 0.00 O ATOM 248 CB THR A 17 2.656 3.147 2.293 1.00 0.00 C ATOM 249 OG1 THR A 17 2.276 4.493 2.077 1.00 0.00 O ATOM 250 CG2 THR A 17 4.118 2.976 1.897 1.00 0.00 C ATOM 0 H THR A 17 1.711 0.392 2.734 1.00 0.00 H new ATOM 0 HA THR A 17 0.738 2.350 2.194 1.00 0.00 H new ATOM 0 HB THR A 17 2.596 2.895 3.352 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.127 4.933 2.940 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.724 3.723 2.410 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.457 1.979 2.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.220 3.103 0.819 1.00 0.00 H new ATOM 258 N GLU A 18 0.431 1.533 -0.420 1.00 0.00 N ATOM 259 CA GLU A 18 0.006 1.660 -1.841 1.00 0.00 C ATOM 260 C GLU A 18 -1.384 2.281 -2.111 1.00 0.00 C ATOM 261 O GLU A 18 -1.937 2.087 -3.195 1.00 0.00 O ATOM 262 CB GLU A 18 0.148 0.310 -2.564 1.00 0.00 C ATOM 263 CG GLU A 18 1.581 -0.188 -2.714 1.00 0.00 C ATOM 264 CD GLU A 18 2.477 0.741 -3.542 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.926 1.786 -3.019 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.867 0.382 -4.679 1.00 0.00 O ATOM 0 H GLU A 18 0.054 0.709 0.049 1.00 0.00 H new ATOM 0 HA GLU A 18 0.693 2.401 -2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.427 -0.440 -2.020 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.297 0.396 -3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.018 -0.311 -1.723 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.566 -1.173 -3.180 1.00 0.00 H new ATOM 273 N ARG A 19 -1.940 3.053 -1.168 1.00 0.00 N ATOM 274 CA ARG A 19 -3.304 3.578 -1.106 1.00 0.00 C ATOM 275 C ARG A 19 -4.386 2.500 -0.995 1.00 0.00 C ATOM 276 O ARG A 19 -5.297 2.441 -1.852 1.00 0.00 O ATOM 277 CB ARG A 19 -3.598 4.504 -2.301 1.00 0.00 C ATOM 278 CG ARG A 19 -2.693 5.695 -2.618 1.00 0.00 C ATOM 279 CD ARG A 19 -2.880 6.085 -4.096 1.00 0.00 C ATOM 280 NE ARG A 19 -2.495 7.476 -4.383 1.00 0.00 N ATOM 281 CZ ARG A 19 -2.413 8.023 -5.578 1.00 0.00 C ATOM 282 NH1 ARG A 19 -2.531 7.344 -6.679 1.00 0.00 N ATOM 283 NH2 ARG A 19 -2.208 9.298 -5.716 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.312 1.702 -0.040 1.00 0.00 O ATOM 0 H ARG A 19 -1.395 3.351 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.347 4.151 -0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.623 3.877 -3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.605 4.897 -2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.939 6.538 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.651 5.439 -2.425 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.288 5.415 -4.719 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.924 5.939 -4.374 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.272 8.070 -3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.695 6.338 -6.643 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.459 7.817 -7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.108 9.891 -4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.147 9.707 -6.649 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.088 7.785 4.926 1.00 0.00 O ATOM 300 C5' DT B 20 8.319 8.306 4.434 1.00 0.00 C ATOM 301 C4' DT B 20 9.256 7.209 3.903 1.00 0.00 C ATOM 302 O4' DT B 20 9.579 6.278 4.925 1.00 0.00 O ATOM 303 C3' DT B 20 8.666 6.420 2.731 1.00 0.00 C ATOM 304 O3' DT B 20 9.472 6.636 1.570 1.00 0.00 O ATOM 305 C2' DT B 20 8.693 4.983 3.261 1.00 0.00 C ATOM 306 C1' DT B 20 9.795 5.005 4.334 1.00 0.00 C ATOM 307 N1 DT B 20 9.745 3.843 5.295 1.00 0.00 N ATOM 308 C2 DT B 20 10.044 4.033 6.665 1.00 0.00 C ATOM 309 O2 DT B 20 10.248 5.117 7.216 1.00 0.00 O ATOM 310 N3 DT B 20 10.103 2.919 7.466 1.00 0.00 N ATOM 311 C4 DT B 20 9.858 1.628 7.074 1.00 0.00 C ATOM 312 O4 DT B 20 9.889 0.744 7.930 1.00 0.00 O ATOM 313 C5 DT B 20 9.596 1.470 5.647 1.00 0.00 C ATOM 314 C7 DT B 20 9.374 0.079 5.078 1.00 0.00 C ATOM 315 C6 DT B 20 9.545 2.553 4.820 1.00 0.00 C ATOM 0 H5' DT B 20 8.822 8.853 5.231 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.114 9.021 3.637 1.00 0.00 H new ATOM 0 H4' DT B 20 10.144 7.738 3.556 1.00 0.00 H new ATOM 0 H3' DT B 20 7.660 6.703 2.420 1.00 0.00 H new ATOM 0 H2' DT B 20 7.730 4.695 3.683 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.921 4.269 2.469 1.00 0.00 H new ATOM 0 HO5' DT B 20 6.529 8.520 5.253 1.00 0.00 H new ATOM 0 H1' DT B 20 10.802 4.880 3.937 1.00 0.00 H new ATOM 0 H3 DT B 20 10.352 3.066 8.444 1.00 0.00 H new ATOM 0 H71 DT B 20 8.707 0.140 4.218 1.00 0.00 H new ATOM 0 H72 DT B 20 10.329 -0.343 4.767 1.00 0.00 H new ATOM 0 H73 DT B 20 8.927 -0.559 5.840 1.00 0.00 H new ATOM 0 H6 DT B 20 9.344 2.404 3.769 1.00 0.00 H new ATOM 329 P DA B 21 8.926 6.357 0.095 1.00 0.00 P ATOM 330 OP1 DA B 21 8.920 4.896 -0.094 1.00 0.00 O ATOM 331 OP2 DA B 21 9.732 7.175 -0.840 1.00 0.00 O ATOM 332 O5' DA B 21 7.436 6.913 0.069 1.00 0.00 O ATOM 333 C5' DA B 21 7.143 8.302 0.197 1.00 0.00 C ATOM 334 C4' DA B 21 5.721 8.623 -0.277 1.00 0.00 C ATOM 335 O4' DA B 21 5.555 8.226 -1.640 1.00 0.00 O ATOM 336 C3' DA B 21 4.642 7.919 0.557 1.00 0.00 C ATOM 337 O3' DA B 21 4.025 8.713 1.574 1.00 0.00 O ATOM 338 C2' DA B 21 3.712 7.352 -0.511 1.00 0.00 C ATOM 339 C1' DA B 21 4.632 7.151 -1.724 1.00 0.00 C ATOM 340 N9 DA B 21 5.336 5.839 -1.734 1.00 0.00 N ATOM 341 C8 DA B 21 5.129 4.770 -0.902 1.00 0.00 C ATOM 342 N7 DA B 21 5.865 3.712 -1.154 1.00 0.00 N ATOM 343 C5 DA B 21 6.655 4.150 -2.235 1.00 0.00 C ATOM 344 C6 DA B 21 7.720 3.590 -2.993 1.00 0.00 C ATOM 345 N6 DA B 21 8.253 2.396 -2.789 1.00 0.00 N ATOM 346 N1 DA B 21 8.284 4.256 -4.006 1.00 0.00 N ATOM 347 C2 DA B 21 7.817 5.470 -4.272 1.00 0.00 C ATOM 348 N3 DA B 21 6.849 6.140 -3.654 1.00 0.00 N ATOM 349 C4 DA B 21 6.312 5.424 -2.618 1.00 0.00 C ATOM 0 H5' DA B 21 7.861 8.881 -0.384 1.00 0.00 H new ATOM 0 H5'' DA B 21 7.258 8.605 1.238 1.00 0.00 H new ATOM 0 H4' DA B 21 5.598 9.700 -0.162 1.00 0.00 H new ATOM 0 H3' DA B 21 5.051 7.141 1.202 1.00 0.00 H new ATOM 0 H2' DA B 21 3.260 6.413 -0.191 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.896 8.038 -0.737 1.00 0.00 H new ATOM 0 H1' DA B 21 4.056 7.143 -2.650 1.00 0.00 H new ATOM 0 H8 DA B 21 4.411 4.796 -0.096 1.00 0.00 H new ATOM 0 H61 DA B 21 9.017 2.071 -3.381 1.00 0.00 H new ATOM 0 H62 DA B 21 7.900 1.801 -2.039 1.00 0.00 H new ATOM 0 H2 DA B 21 8.285 5.981 -5.100 1.00 0.00 H new ATOM 361 P DC B 22 2.979 9.921 1.373 1.00 0.00 P ATOM 362 OP1 DC B 22 3.345 10.768 0.219 1.00 0.00 O ATOM 363 OP2 DC B 22 2.896 10.580 2.697 1.00 0.00 O ATOM 364 O5' DC B 22 1.557 9.245 1.079 1.00 0.00 O ATOM 365 C5' DC B 22 0.391 10.044 0.926 1.00 0.00 C ATOM 366 C4' DC B 22 -0.906 9.432 1.478 1.00 0.00 C ATOM 367 O4' DC B 22 -1.741 8.844 0.503 1.00 0.00 O ATOM 368 C3' DC B 22 -0.702 8.354 2.544 1.00 0.00 C ATOM 369 O3' DC B 22 -1.584 8.686 3.609 1.00 0.00 O ATOM 370 C2' DC B 22 -1.050 7.059 1.786 1.00 0.00 C ATOM 371 C1' DC B 22 -1.410 7.487 0.341 1.00 0.00 C ATOM 372 N1 DC B 22 -0.402 7.316 -0.771 1.00 0.00 N ATOM 373 C2 DC B 22 -0.496 8.110 -1.941 1.00 0.00 C ATOM 374 O2 DC B 22 -1.372 8.954 -2.138 1.00 0.00 O ATOM 375 N3 DC B 22 0.308 7.899 -3.012 1.00 0.00 N ATOM 376 C4 DC B 22 1.110 6.863 -2.995 1.00 0.00 C ATOM 377 N4 DC B 22 1.845 6.662 -4.048 1.00 0.00 N ATOM 378 C5 DC B 22 1.179 5.968 -1.912 1.00 0.00 C ATOM 379 C6 DC B 22 0.425 6.217 -0.811 1.00 0.00 C ATOM 0 H5' DC B 22 0.251 10.253 -0.135 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.560 11.001 1.420 1.00 0.00 H new ATOM 0 H4' DC B 22 -1.378 10.315 1.909 1.00 0.00 H new ATOM 0 H3' DC B 22 0.288 8.255 2.989 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.207 6.368 1.789 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.886 6.544 2.259 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.186 6.814 -0.023 1.00 0.00 H new ATOM 0 H41 DC B 22 2.484 5.868 -4.080 1.00 0.00 H new ATOM 0 H42 DC B 22 1.782 7.298 -4.843 1.00 0.00 H new ATOM 0 H5 DC B 22 1.819 5.100 -1.956 1.00 0.00 H new ATOM 0 H6 DC B 22 0.474 5.550 0.037 1.00 0.00 H new ATOM 391 P DG B 23 -1.189 8.544 5.154 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.196 9.315 5.899 1.00 0.00 O ATOM 393 OP2 DG B 23 0.241 8.862 5.336 1.00 0.00 O ATOM 394 O5' DG B 23 -1.423 7.022 5.477 1.00 0.00 O ATOM 395 C5' DG B 23 -2.648 6.409 5.129 1.00 0.00 C ATOM 396 C4' DG B 23 -2.443 4.929 4.820 1.00 0.00 C ATOM 397 O4' DG B 23 -1.151 4.714 4.282 1.00 0.00 O ATOM 398 C3' DG B 23 -2.626 4.034 6.043 1.00 0.00 C ATOM 399 O3' DG B 23 -3.921 3.457 6.097 1.00 0.00 O ATOM 400 C2' DG B 23 -1.568 2.956 5.843 1.00 0.00 C ATOM 401 C1' DG B 23 -0.599 3.517 4.782 1.00 0.00 C ATOM 402 N9 DG B 23 0.778 3.678 5.364 1.00 0.00 N ATOM 403 C8 DG B 23 1.426 2.752 6.140 1.00 0.00 C ATOM 404 N7 DG B 23 2.646 3.050 6.469 1.00 0.00 N ATOM 405 C5 DG B 23 2.863 4.276 5.849 1.00 0.00 C ATOM 406 C6 DG B 23 4.059 5.072 5.738 1.00 0.00 C ATOM 407 O6 DG B 23 5.196 4.843 6.151 1.00 0.00 O ATOM 408 N1 DG B 23 3.878 6.239 5.035 1.00 0.00 N ATOM 409 C2 DG B 23 2.683 6.616 4.531 1.00 0.00 C ATOM 410 N2 DG B 23 2.592 7.816 4.054 1.00 0.00 N ATOM 411 N3 DG B 23 1.580 5.869 4.523 1.00 0.00 N ATOM 412 C4 DG B 23 1.713 4.698 5.211 1.00 0.00 C ATOM 0 H5' DG B 23 -3.078 6.910 4.262 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.361 6.519 5.946 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.210 4.659 4.094 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.523 4.586 6.977 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.046 2.741 6.776 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.019 2.022 5.507 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.478 2.829 3.945 1.00 0.00 H new ATOM 0 H8 DG B 23 0.952 1.835 6.457 1.00 0.00 H new ATOM 0 H1 DG B 23 4.683 6.848 4.887 1.00 0.00 H new ATOM 0 H21 DG B 23 1.709 8.144 3.663 1.00 0.00 H new ATOM 0 H22 DG B 23 3.404 8.434 4.069 1.00 0.00 H new ATOM 424 P DC B 24 -5.253 4.324 6.350 1.00 0.00 P ATOM 425 OP1 DC B 24 -5.007 5.193 7.515 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.345 3.332 6.408 1.00 0.00 O ATOM 427 O5' DC B 24 -5.446 5.273 5.051 1.00 0.00 O ATOM 428 C5' DC B 24 -6.729 5.697 4.571 1.00 0.00 C ATOM 429 C4' DC B 24 -6.820 5.828 3.029 1.00 0.00 C ATOM 430 O4' DC B 24 -6.602 7.118 2.465 1.00 0.00 O ATOM 431 C3' DC B 24 -5.813 4.910 2.305 1.00 0.00 C ATOM 432 O3' DC B 24 -6.386 4.100 1.276 1.00 0.00 O ATOM 433 C2' DC B 24 -4.817 5.910 1.727 1.00 0.00 C ATOM 434 C1' DC B 24 -5.836 6.914 1.274 1.00 0.00 C ATOM 435 N1 DC B 24 -5.304 8.149 0.639 1.00 0.00 N ATOM 436 C2 DC B 24 -4.776 9.196 1.414 1.00 0.00 C ATOM 437 O2 DC B 24 -4.548 9.075 2.616 1.00 0.00 O ATOM 438 N3 DC B 24 -4.522 10.409 0.862 1.00 0.00 N ATOM 439 C4 DC B 24 -4.691 10.546 -0.439 1.00 0.00 C ATOM 440 N4 DC B 24 -4.473 11.730 -0.923 1.00 0.00 N ATOM 441 C5 DC B 24 -5.168 9.510 -1.286 1.00 0.00 C ATOM 442 C6 DC B 24 -5.456 8.316 -0.715 1.00 0.00 C ATOM 0 H5' DC B 24 -6.973 6.659 5.021 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.484 4.987 4.909 1.00 0.00 H new ATOM 0 H4' DC B 24 -7.864 5.555 2.873 1.00 0.00 H new ATOM 0 H3' DC B 24 -5.382 4.173 2.983 1.00 0.00 H new ATOM 0 H2' DC B 24 -4.121 6.304 2.467 1.00 0.00 H new ATOM 0 H2'' DC B 24 -4.219 5.503 0.912 1.00 0.00 H new ATOM 0 H1' DC B 24 -6.431 6.553 0.435 1.00 0.00 H new ATOM 0 H41 DC B 24 -4.586 11.901 -1.922 1.00 0.00 H new ATOM 0 H42 DC B 24 -4.188 12.489 -0.304 1.00 0.00 H new ATOM 0 H5 DC B 24 -5.296 9.669 -2.347 1.00 0.00 H new ATOM 0 H6 DC B 24 -5.805 7.496 -1.325 1.00 0.00 H new ATOM 454 P DC B 25 -7.710 3.215 1.502 1.00 0.00 P ATOM 455 OP1 DC B 25 -7.921 3.034 2.952 1.00 0.00 O ATOM 456 OP2 DC B 25 -7.589 2.018 0.656 1.00 0.00 O ATOM 457 O5' DC B 25 -8.859 4.175 0.949 1.00 0.00 O ATOM 458 C5' DC B 25 -9.713 3.801 -0.129 1.00 0.00 C ATOM 459 C4' DC B 25 -10.098 5.017 -0.974 1.00 0.00 C ATOM 460 O4' DC B 25 -10.808 5.982 -0.210 1.00 0.00 O ATOM 461 C3' DC B 25 -8.866 5.725 -1.570 1.00 0.00 C ATOM 462 O3' DC B 25 -8.941 5.792 -2.986 1.00 0.00 O ATOM 463 C2' DC B 25 -8.967 7.141 -1.008 1.00 0.00 C ATOM 464 C1' DC B 25 -10.462 7.250 -0.728 1.00 0.00 C ATOM 465 N1 DC B 25 -10.773 8.367 0.204 1.00 0.00 N ATOM 466 C2 DC B 25 -10.916 9.651 -0.328 1.00 0.00 C ATOM 467 O2 DC B 25 -10.798 9.864 -1.538 1.00 0.00 O ATOM 468 N3 DC B 25 -11.181 10.718 0.463 1.00 0.00 N ATOM 469 C4 DC B 25 -11.310 10.501 1.761 1.00 0.00 C ATOM 470 N4 DC B 25 -11.558 11.552 2.485 1.00 0.00 N ATOM 471 C5 DC B 25 -11.155 9.228 2.370 1.00 0.00 C ATOM 472 C6 DC B 25 -10.890 8.173 1.559 1.00 0.00 C ATOM 0 H5' DC B 25 -10.613 3.327 0.263 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.211 3.063 -0.755 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.726 4.626 -1.774 1.00 0.00 H new ATOM 0 H3' DC B 25 -7.940 5.205 -1.325 1.00 0.00 H new ATOM 0 H2' DC B 25 -8.370 7.268 -0.105 1.00 0.00 H new ATOM 0 H2'' DC B 25 -8.627 7.891 -1.722 1.00 0.00 H new ATOM 0 HO3' DC B 25 -8.147 6.248 -3.334 1.00 0.00 H new ATOM 0 H1' DC B 25 -11.042 7.490 -1.619 1.00 0.00 H new ATOM 0 H41 DC B 25 -11.670 11.461 3.495 1.00 0.00 H new ATOM 0 H42 DC B 25 -11.641 12.468 2.043 1.00 0.00 H new ATOM 0 H5 DC B 25 -11.245 9.104 3.439 1.00 0.00 H new ATOM 0 H6 DC B 25 -10.771 7.184 1.977 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.320 -3.696 -0.372 1.00 0.00 ZN