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+ -171:sc= 0 (180deg=-0.0439) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.328) USER MOD Single : A 8 LYS NZ :NH3+ -117:sc= -0.143 (180deg=-1.63!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -170:sc= 0 (180deg=-0.169) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 42:sc= 1.44 USER MOD Single : B 20 DT C7 :methyl -30:sc= -1.64 (180deg=-1.98!) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0878 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.310 -6.936 -14.727 1.00 0.00 N ATOM 2 CA LYS A 1 4.359 -8.297 -14.144 1.00 0.00 C ATOM 3 C LYS A 1 3.300 -8.455 -13.044 1.00 0.00 C ATOM 4 O LYS A 1 2.343 -9.214 -13.211 1.00 0.00 O ATOM 5 CB LYS A 1 5.772 -8.691 -13.651 1.00 0.00 C ATOM 6 CG LYS A 1 6.884 -8.529 -14.706 1.00 0.00 C ATOM 7 CD LYS A 1 8.193 -9.210 -14.270 1.00 0.00 C ATOM 8 CE LYS A 1 9.453 -8.611 -14.913 1.00 0.00 C ATOM 9 NZ LYS A 1 9.468 -8.701 -16.391 1.00 0.00 N ATOM 0 H1 LYS A 1 4.923 -6.895 -15.566 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.332 -6.711 -15.002 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.640 -6.245 -14.023 1.00 0.00 H new ATOM 0 HA LYS A 1 4.122 -8.997 -14.945 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.022 -8.084 -12.781 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.751 -9.729 -13.320 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.551 -8.955 -15.652 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.067 -7.469 -14.880 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.283 -9.141 -13.186 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.139 -10.270 -14.519 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.537 -7.564 -14.621 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.330 -9.123 -14.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.345 -8.278 -16.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.419 -9.699 -16.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.650 -8.189 -16.778 1.00 0.00 H new ATOM 25 N GLY A 2 3.443 -7.731 -11.931 1.00 0.00 N ATOM 26 CA GLY A 2 2.557 -7.726 -10.758 1.00 0.00 C ATOM 27 C GLY A 2 3.043 -6.749 -9.673 1.00 0.00 C ATOM 28 O GLY A 2 3.974 -5.976 -9.916 1.00 0.00 O ATOM 0 H GLY A 2 4.229 -7.092 -11.815 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.548 -7.452 -11.067 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.501 -8.732 -10.342 1.00 0.00 H new ATOM 32 N CYS A 3 2.438 -6.809 -8.482 1.00 0.00 N ATOM 33 CA CYS A 3 2.857 -6.061 -7.295 1.00 0.00 C ATOM 34 C CYS A 3 4.194 -6.579 -6.760 1.00 0.00 C ATOM 35 O CYS A 3 4.493 -7.779 -6.777 1.00 0.00 O ATOM 36 CB CYS A 3 1.714 -6.118 -6.271 1.00 0.00 C ATOM 37 SG CYS A 3 1.990 -5.308 -4.673 1.00 0.00 S ATOM 0 H CYS A 3 1.621 -7.396 -8.314 1.00 0.00 H new ATOM 0 HA CYS A 3 3.042 -5.015 -7.538 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.830 -5.673 -6.727 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.482 -7.166 -6.082 1.00 0.00 H new ATOM 42 N TRP A 4 5.000 -5.636 -6.283 1.00 0.00 N ATOM 43 CA TRP A 4 6.321 -5.869 -5.690 1.00 0.00 C ATOM 44 C TRP A 4 6.295 -5.748 -4.163 1.00 0.00 C ATOM 45 O TRP A 4 7.215 -6.224 -3.486 1.00 0.00 O ATOM 46 CB TRP A 4 7.315 -4.889 -6.326 1.00 0.00 C ATOM 47 CG TRP A 4 7.389 -4.915 -7.826 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.113 -5.977 -8.615 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.751 -3.838 -8.741 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.295 -5.646 -9.941 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.685 -4.334 -10.079 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.132 -2.490 -8.570 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.996 -3.541 -11.190 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.442 -1.682 -9.679 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.371 -2.205 -10.983 1.00 0.00 C ATOM 0 H TRP A 4 4.745 -4.649 -6.297 1.00 0.00 H new ATOM 0 HA TRP A 4 6.636 -6.892 -5.897 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.052 -3.879 -6.011 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.308 -5.099 -5.928 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.796 -6.946 -8.258 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.158 -6.291 -10.719 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.186 -2.073 -7.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.948 -3.950 -12.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.736 -0.654 -9.528 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.606 -1.575 -11.828 1.00 0.00 H new ATOM 66 N LYS A 5 5.221 -5.155 -3.623 1.00 0.00 N ATOM 67 CA LYS A 5 5.080 -4.835 -2.203 1.00 0.00 C ATOM 68 C LYS A 5 4.546 -6.039 -1.435 1.00 0.00 C ATOM 69 O LYS A 5 5.263 -6.631 -0.631 1.00 0.00 O ATOM 70 CB LYS A 5 4.206 -3.578 -2.010 1.00 0.00 C ATOM 71 CG LYS A 5 4.452 -2.407 -2.978 1.00 0.00 C ATOM 72 CD LYS A 5 5.904 -1.947 -3.122 1.00 0.00 C ATOM 73 CE LYS A 5 6.612 -1.549 -1.824 1.00 0.00 C ATOM 74 NZ LYS A 5 7.816 -2.361 -1.535 1.00 0.00 N ATOM 0 H LYS A 5 4.410 -4.880 -4.177 1.00 0.00 H new ATOM 0 HA LYS A 5 6.063 -4.603 -1.793 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.161 -3.875 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.353 -3.215 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.083 -2.693 -3.963 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.854 -1.558 -2.648 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.474 -2.748 -3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.929 -1.096 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.897 -0.499 -1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.912 -1.643 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.480 -1.805 -0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.540 -3.218 -1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.275 -2.632 -2.428 1.00 0.00 H new ATOM 88 N CYS A 6 3.313 -6.431 -1.752 1.00 0.00 N ATOM 89 CA CYS A 6 2.624 -7.580 -1.181 1.00 0.00 C ATOM 90 C CYS A 6 2.827 -8.865 -2.005 1.00 0.00 C ATOM 91 O CYS A 6 2.852 -9.964 -1.444 1.00 0.00 O ATOM 92 CB CYS A 6 1.148 -7.202 -1.005 1.00 0.00 C ATOM 93 SG CYS A 6 0.321 -6.900 -2.596 1.00 0.00 S ATOM 0 H CYS A 6 2.747 -5.935 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 6 3.052 -7.821 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.631 -8.002 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.075 -6.309 -0.384 1.00 0.00 H new ATOM 98 N GLY A 7 3.001 -8.729 -3.325 1.00 0.00 N ATOM 99 CA GLY A 7 3.082 -9.843 -4.280 1.00 0.00 C ATOM 100 C GLY A 7 1.725 -10.260 -4.861 1.00 0.00 C ATOM 101 O GLY A 7 1.503 -11.439 -5.143 1.00 0.00 O ATOM 0 H GLY A 7 3.092 -7.816 -3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.746 -9.561 -5.097 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.534 -10.702 -3.784 1.00 0.00 H new ATOM 105 N LYS A 8 0.794 -9.311 -4.998 1.00 0.00 N ATOM 106 CA LYS A 8 -0.536 -9.468 -5.611 1.00 0.00 C ATOM 107 C LYS A 8 -0.634 -8.782 -6.952 1.00 0.00 C ATOM 108 O LYS A 8 -0.614 -7.566 -7.076 1.00 0.00 O ATOM 109 CB LYS A 8 -1.587 -8.876 -4.667 1.00 0.00 C ATOM 110 CG LYS A 8 -1.799 -9.679 -3.376 1.00 0.00 C ATOM 111 CD LYS A 8 -2.856 -9.006 -2.491 1.00 0.00 C ATOM 112 CE LYS A 8 -2.781 -9.507 -1.044 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.861 -8.680 -0.228 1.00 0.00 N ATOM 0 H LYS A 8 0.953 -8.359 -4.667 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.707 -10.532 -5.773 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.292 -7.860 -4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.537 -8.805 -5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.113 -10.694 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.858 -9.759 -2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.714 -7.926 -2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.849 -9.204 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.777 -9.490 -0.600 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.445 -10.544 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.068 -9.266 0.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.496 -7.895 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.373 -8.298 0.592 1.00 0.00 H new ATOM 127 N GLU A 9 -0.757 -9.592 -7.980 1.00 0.00 N ATOM 128 CA GLU A 9 -0.838 -9.103 -9.338 1.00 0.00 C ATOM 129 C GLU A 9 -2.135 -8.328 -9.614 1.00 0.00 C ATOM 130 O GLU A 9 -3.086 -8.342 -8.825 1.00 0.00 O ATOM 131 CB GLU A 9 -0.677 -10.257 -10.311 1.00 0.00 C ATOM 132 CG GLU A 9 0.332 -11.353 -9.928 1.00 0.00 C ATOM 133 CD GLU A 9 0.316 -12.472 -10.965 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.525 -13.393 -10.822 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.131 -12.445 -11.914 1.00 0.00 O ATOM 0 H GLU A 9 -0.804 -10.608 -7.898 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.023 -8.393 -9.480 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.652 -10.725 -10.446 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.383 -9.848 -11.277 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.333 -10.927 -9.858 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.087 -11.755 -8.945 1.00 0.00 H new ATOM 142 N GLY A 10 -2.142 -7.636 -10.753 1.00 0.00 N ATOM 143 CA GLY A 10 -3.225 -6.758 -11.170 1.00 0.00 C ATOM 144 C GLY A 10 -3.061 -5.295 -10.720 1.00 0.00 C ATOM 145 O GLY A 10 -3.774 -4.420 -11.218 1.00 0.00 O ATOM 0 H GLY A 10 -1.375 -7.674 -11.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.302 -6.785 -12.257 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.164 -7.145 -10.774 1.00 0.00 H new ATOM 149 N HIS A 11 -2.113 -5.020 -9.816 1.00 0.00 N ATOM 150 CA HIS A 11 -1.711 -3.695 -9.329 1.00 0.00 C ATOM 151 C HIS A 11 -0.190 -3.612 -9.087 1.00 0.00 C ATOM 152 O HIS A 11 0.533 -4.544 -9.447 1.00 0.00 O ATOM 153 CB HIS A 11 -2.470 -3.375 -8.039 1.00 0.00 C ATOM 154 CG HIS A 11 -2.204 -4.289 -6.866 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.945 -5.363 -6.455 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.267 -4.078 -5.898 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.449 -5.774 -5.269 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.350 -5.067 -4.900 1.00 0.00 N ATOM 0 H HIS A 11 -1.572 -5.765 -9.377 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.959 -2.961 -10.095 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.226 -2.355 -7.741 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.538 -3.397 -8.255 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.731 -5.778 -6.955 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.558 -3.263 -5.897 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.877 -6.573 -4.681 1.00 0.00 H new ATOM 166 N GLN A 12 0.307 -2.517 -8.488 1.00 0.00 N ATOM 167 CA GLN A 12 1.723 -2.364 -8.147 1.00 0.00 C ATOM 168 C GLN A 12 1.987 -1.685 -6.793 1.00 0.00 C ATOM 169 O GLN A 12 2.558 -2.331 -5.926 1.00 0.00 O ATOM 170 CB GLN A 12 2.458 -1.696 -9.316 1.00 0.00 C ATOM 171 CG GLN A 12 3.900 -2.220 -9.467 1.00 0.00 C ATOM 172 CD GLN A 12 4.472 -1.847 -10.836 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.175 -0.865 -11.038 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.084 -2.554 -11.876 1.00 0.00 N ATOM 0 H GLN A 12 -0.266 -1.714 -8.228 1.00 0.00 H new ATOM 0 HA GLN A 12 2.132 -3.364 -7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.908 -1.876 -10.240 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.479 -0.617 -9.162 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.528 -1.803 -8.680 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.913 -3.303 -9.345 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.498 -3.378 -11.743 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.370 -2.278 -12.816 1.00 0.00 H new ATOM 183 N MET A 13 1.575 -0.428 -6.586 1.00 0.00 N ATOM 184 CA MET A 13 1.777 0.313 -5.315 1.00 0.00 C ATOM 185 C MET A 13 0.605 1.259 -5.019 1.00 0.00 C ATOM 186 O MET A 13 0.063 1.279 -3.918 1.00 0.00 O ATOM 187 CB MET A 13 3.081 1.138 -5.360 1.00 0.00 C ATOM 188 CG MET A 13 4.307 0.339 -5.814 1.00 0.00 C ATOM 189 SD MET A 13 5.882 1.240 -5.795 1.00 0.00 S ATOM 190 CE MET A 13 5.554 2.443 -7.103 1.00 0.00 C ATOM 0 H MET A 13 1.087 0.116 -7.297 1.00 0.00 H new ATOM 0 HA MET A 13 1.840 -0.433 -4.523 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.941 1.984 -6.033 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.274 1.548 -4.369 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.403 -0.539 -5.175 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.128 -0.022 -6.827 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.476 2.968 -7.354 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.179 1.927 -7.987 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.809 3.161 -6.759 1.00 0.00 H new ATOM 200 N LYS A 14 0.151 1.979 -6.050 1.00 0.00 N ATOM 201 CA LYS A 14 -0.996 2.907 -6.066 1.00 0.00 C ATOM 202 C LYS A 14 -2.231 2.342 -5.376 1.00 0.00 C ATOM 203 O LYS A 14 -3.000 2.993 -4.676 1.00 0.00 O ATOM 204 CB LYS A 14 -1.432 3.129 -7.536 1.00 0.00 C ATOM 205 CG LYS A 14 -2.241 4.420 -7.780 1.00 0.00 C ATOM 206 CD LYS A 14 -3.747 4.099 -7.863 1.00 0.00 C ATOM 207 CE LYS A 14 -4.632 5.344 -7.977 1.00 0.00 C ATOM 208 NZ LYS A 14 -6.044 5.008 -7.671 1.00 0.00 N ATOM 0 H LYS A 14 0.604 1.929 -6.962 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.664 3.810 -5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.542 3.149 -8.166 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.030 2.276 -7.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.057 5.130 -6.974 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.912 4.895 -8.704 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.926 3.456 -8.724 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.039 3.535 -6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.278 6.113 -7.290 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.560 5.757 -8.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.630 5.863 -7.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.383 4.290 -8.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.110 4.635 -6.703 1.00 0.00 H new ATOM 222 N ASP A 15 -2.468 1.102 -5.753 1.00 0.00 N ATOM 223 CA ASP A 15 -3.674 0.340 -5.528 1.00 0.00 C ATOM 224 C ASP A 15 -3.470 -0.685 -4.409 1.00 0.00 C ATOM 225 O ASP A 15 -4.442 -1.283 -3.926 1.00 0.00 O ATOM 226 CB ASP A 15 -3.939 -0.387 -6.845 1.00 0.00 C ATOM 227 CG ASP A 15 -5.403 -0.337 -7.276 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.265 -0.752 -6.466 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.674 0.153 -8.407 1.00 0.00 O ATOM 0 H ASP A 15 -1.768 0.563 -6.263 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.502 0.983 -5.229 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.322 0.055 -7.627 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.631 -1.428 -6.746 1.00 0.00 H new ATOM 234 N CYS A 16 -2.198 -0.924 -4.068 1.00 0.00 N ATOM 235 CA CYS A 16 -1.807 -1.856 -3.045 1.00 0.00 C ATOM 236 C CYS A 16 -2.213 -1.310 -1.662 1.00 0.00 C ATOM 237 O CYS A 16 -2.481 -0.121 -1.469 1.00 0.00 O ATOM 238 CB CYS A 16 -0.314 -2.190 -3.183 1.00 0.00 C ATOM 239 SG CYS A 16 -0.127 -3.812 -2.419 1.00 0.00 S ATOM 0 H CYS A 16 -1.408 -0.457 -4.514 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.334 -2.803 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.009 -2.209 -4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.305 -1.445 -2.684 1.00 0.00 H new ATOM 244 N THR A 17 -2.271 -2.209 -0.689 1.00 0.00 N ATOM 245 CA THR A 17 -2.615 -1.901 0.704 1.00 0.00 C ATOM 246 C THR A 17 -1.364 -1.563 1.534 1.00 0.00 C ATOM 247 O THR A 17 -1.466 -1.084 2.670 1.00 0.00 O ATOM 248 CB THR A 17 -3.493 -3.042 1.250 1.00 0.00 C ATOM 249 OG1 THR A 17 -4.079 -2.702 2.476 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.769 -4.369 1.445 1.00 0.00 C ATOM 0 H THR A 17 -2.077 -3.198 -0.844 1.00 0.00 H new ATOM 0 HA THR A 17 -3.209 -0.990 0.773 1.00 0.00 H new ATOM 0 HB THR A 17 -4.245 -3.178 0.472 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.390 -1.773 2.444 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.467 -5.111 1.832 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.370 -4.710 0.489 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.951 -4.237 2.153 1.00 0.00 H new ATOM 258 N GLU A 18 -0.165 -1.773 0.969 1.00 0.00 N ATOM 259 CA GLU A 18 1.129 -1.500 1.600 1.00 0.00 C ATOM 260 C GLU A 18 2.158 -0.933 0.609 1.00 0.00 C ATOM 261 O GLU A 18 2.471 -1.596 -0.374 1.00 0.00 O ATOM 262 CB GLU A 18 1.697 -2.776 2.258 1.00 0.00 C ATOM 263 CG GLU A 18 0.685 -3.521 3.137 1.00 0.00 C ATOM 264 CD GLU A 18 1.310 -4.517 4.109 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.436 -5.024 3.881 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.665 -4.807 5.145 1.00 0.00 O ATOM 0 H GLU A 18 -0.070 -2.151 0.026 1.00 0.00 H new ATOM 0 HA GLU A 18 0.948 -0.743 2.363 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.051 -3.449 1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.562 -2.507 2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.108 -2.791 3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.017 -4.051 2.493 1.00 0.00 H new ATOM 273 N ARG A 19 2.764 0.215 0.960 1.00 0.00 N ATOM 274 CA ARG A 19 4.002 0.784 0.390 1.00 0.00 C ATOM 275 C ARG A 19 4.129 0.890 -1.148 1.00 0.00 C ATOM 276 O ARG A 19 5.286 0.948 -1.608 1.00 0.00 O ATOM 277 CB ARG A 19 5.185 0.159 1.129 1.00 0.00 C ATOM 278 CG ARG A 19 5.161 -1.295 1.586 1.00 0.00 C ATOM 279 CD ARG A 19 6.602 -1.625 1.984 1.00 0.00 C ATOM 280 NE ARG A 19 6.743 -2.110 3.353 1.00 0.00 N ATOM 281 CZ ARG A 19 7.897 -2.218 3.963 1.00 0.00 C ATOM 282 NH1 ARG A 19 9.033 -2.030 3.346 1.00 0.00 N ATOM 283 NH2 ARG A 19 7.952 -2.542 5.211 1.00 0.00 N ATOM 284 OXT ARG A 19 3.122 1.183 -1.819 1.00 0.00 O ATOM 0 H ARG A 19 2.380 0.809 1.695 1.00 0.00 H new ATOM 0 HA ARG A 19 3.976 1.858 0.575 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.057 0.274 0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.361 0.767 2.016 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.481 -1.430 2.427 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.815 -1.951 0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.994 -2.378 1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.216 -0.733 1.860 1.00 0.00 H new ATOM 0 HE ARG A 19 5.900 -2.379 3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.041 -1.790 2.355 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.912 -2.123 3.856 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.092 -2.716 5.731 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.855 -2.624 5.677 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.028 -2.231 3.581 1.00 0.00 O ATOM 300 C5' DT B 20 -9.361 -2.161 4.063 1.00 0.00 C ATOM 301 C4' DT B 20 -9.688 -0.810 4.727 1.00 0.00 C ATOM 302 O4' DT B 20 -9.068 -0.656 6.003 1.00 0.00 O ATOM 303 C3' DT B 20 -9.290 0.419 3.901 1.00 0.00 C ATOM 304 O3' DT B 20 -10.415 1.219 3.607 1.00 0.00 O ATOM 305 C2' DT B 20 -8.405 1.233 4.831 1.00 0.00 C ATOM 306 C1' DT B 20 -8.889 0.739 6.191 1.00 0.00 C ATOM 307 N1 DT B 20 -7.959 1.055 7.308 1.00 0.00 N ATOM 308 C2 DT B 20 -8.414 1.889 8.341 1.00 0.00 C ATOM 309 O2 DT B 20 -9.538 2.388 8.383 1.00 0.00 O ATOM 310 N3 DT B 20 -7.526 2.174 9.353 1.00 0.00 N ATOM 311 C4 DT B 20 -6.225 1.729 9.424 1.00 0.00 C ATOM 312 O4 DT B 20 -5.529 2.084 10.379 1.00 0.00 O ATOM 313 C5 DT B 20 -5.811 0.870 8.319 1.00 0.00 C ATOM 314 C7 DT B 20 -4.405 0.304 8.297 1.00 0.00 C ATOM 315 C6 DT B 20 -6.671 0.563 7.312 1.00 0.00 C ATOM 0 H5' DT B 20 -9.524 -2.963 4.783 1.00 0.00 H new ATOM 0 H5'' DT B 20 -10.050 -2.330 3.236 1.00 0.00 H new ATOM 0 H4' DT B 20 -10.774 -0.849 4.817 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.819 0.120 2.965 1.00 0.00 H new ATOM 0 H2' DT B 20 -7.345 1.034 4.672 1.00 0.00 H new ATOM 0 H2'' DT B 20 -8.550 2.306 4.705 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.874 -3.108 3.172 1.00 0.00 H new ATOM 0 H1' DT B 20 -9.806 1.241 6.498 1.00 0.00 H new ATOM 0 H3 DT B 20 -7.860 2.765 10.115 1.00 0.00 H new ATOM 0 H71 DT B 20 -3.727 0.994 8.799 1.00 0.00 H new ATOM 0 H72 DT B 20 -4.391 -0.657 8.812 1.00 0.00 H new ATOM 0 H73 DT B 20 -4.084 0.167 7.264 1.00 0.00 H new ATOM 0 H6 DT B 20 -6.341 -0.074 6.505 1.00 0.00 H new ATOM 329 P DA B 21 -11.265 0.978 2.298 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.293 2.036 2.245 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.666 -0.440 2.210 1.00 0.00 O ATOM 332 O5' DA B 21 -10.236 1.248 1.116 1.00 0.00 O ATOM 333 C5' DA B 21 -9.430 2.419 1.046 1.00 0.00 C ATOM 334 C4' DA B 21 -7.956 2.083 0.773 1.00 0.00 C ATOM 335 O4' DA B 21 -7.222 1.933 1.974 1.00 0.00 O ATOM 336 C3' DA B 21 -7.667 0.805 -0.056 1.00 0.00 C ATOM 337 O3' DA B 21 -7.108 1.055 -1.344 1.00 0.00 O ATOM 338 C2' DA B 21 -6.677 0.104 0.893 1.00 0.00 C ATOM 339 C1' DA B 21 -6.043 1.245 1.623 1.00 0.00 C ATOM 340 N9 DA B 21 -5.209 0.826 2.777 1.00 0.00 N ATOM 341 C8 DA B 21 -5.343 -0.277 3.569 1.00 0.00 C ATOM 342 N7 DA B 21 -4.535 -0.320 4.601 1.00 0.00 N ATOM 343 C5 DA B 21 -3.753 0.832 4.419 1.00 0.00 C ATOM 344 C6 DA B 21 -2.686 1.457 5.111 1.00 0.00 C ATOM 345 N6 DA B 21 -2.108 0.991 6.198 1.00 0.00 N ATOM 346 N1 DA B 21 -2.161 2.610 4.697 1.00 0.00 N ATOM 347 C2 DA B 21 -2.619 3.108 3.553 1.00 0.00 C ATOM 348 N3 DA B 21 -3.544 2.600 2.754 1.00 0.00 N ATOM 349 C4 DA B 21 -4.105 1.478 3.268 1.00 0.00 C ATOM 0 H5' DA B 21 -9.509 2.971 1.983 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.806 3.072 0.258 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.648 2.943 0.179 1.00 0.00 H new ATOM 0 H3' DA B 21 -8.558 0.233 -0.316 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.186 -0.578 1.574 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.940 -0.483 0.345 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.313 1.827 1.060 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.061 -1.057 3.361 1.00 0.00 H new ATOM 0 H61 DA B 21 -1.344 1.509 6.631 1.00 0.00 H new ATOM 0 H62 DA B 21 -2.424 0.112 6.607 1.00 0.00 H new ATOM 0 H2 DA B 21 -2.182 4.043 3.236 1.00 0.00 H new ATOM 361 P DC B 22 -7.823 2.021 -2.418 1.00 0.00 P ATOM 362 OP1 DC B 22 -9.284 2.043 -2.168 1.00 0.00 O ATOM 363 OP2 DC B 22 -7.355 1.638 -3.766 1.00 0.00 O ATOM 364 O5' DC B 22 -7.176 3.428 -2.011 1.00 0.00 O ATOM 365 C5' DC B 22 -7.927 4.627 -1.844 1.00 0.00 C ATOM 366 C4' DC B 22 -7.189 5.683 -0.996 1.00 0.00 C ATOM 367 O4' DC B 22 -7.577 5.579 0.376 1.00 0.00 O ATOM 368 C3' DC B 22 -5.651 5.599 -1.029 1.00 0.00 C ATOM 369 O3' DC B 22 -5.064 6.872 -1.288 1.00 0.00 O ATOM 370 C2' DC B 22 -5.318 5.144 0.383 1.00 0.00 C ATOM 371 C1' DC B 22 -6.428 5.846 1.165 1.00 0.00 C ATOM 372 N1 DC B 22 -6.631 5.420 2.580 1.00 0.00 N ATOM 373 C2 DC B 22 -7.336 6.257 3.452 1.00 0.00 C ATOM 374 O2 DC B 22 -7.821 7.325 3.077 1.00 0.00 O ATOM 375 N3 DC B 22 -7.511 5.918 4.758 1.00 0.00 N ATOM 376 C4 DC B 22 -6.968 4.796 5.191 1.00 0.00 C ATOM 377 N4 DC B 22 -7.040 4.559 6.464 1.00 0.00 N ATOM 378 C5 DC B 22 -6.264 3.899 4.353 1.00 0.00 C ATOM 379 C6 DC B 22 -6.121 4.249 3.058 1.00 0.00 C ATOM 0 H5' DC B 22 -8.880 4.390 -1.371 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.153 5.048 -2.824 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.479 6.631 -1.450 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.277 4.939 -1.811 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.356 4.060 0.490 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.324 5.461 0.698 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.180 6.899 1.299 1.00 0.00 H new ATOM 0 H41 DC B 22 -6.635 3.705 6.847 1.00 0.00 H new ATOM 0 H42 DC B 22 -7.501 5.227 7.082 1.00 0.00 H new ATOM 0 H5 DC B 22 -5.858 2.973 4.734 1.00 0.00 H new ATOM 0 H6 DC B 22 -5.592 3.589 2.387 1.00 0.00 H new ATOM 391 P DG B 23 -4.824 7.381 -2.783 1.00 0.00 P ATOM 392 OP1 DG B 23 -4.830 8.858 -2.771 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.715 6.652 -3.708 1.00 0.00 O ATOM 394 O5' DG B 23 -3.321 6.945 -3.082 1.00 0.00 O ATOM 395 C5' DG B 23 -3.005 5.590 -3.342 1.00 0.00 C ATOM 396 C4' DG B 23 -1.718 5.086 -2.691 1.00 0.00 C ATOM 397 O4' DG B 23 -0.710 5.012 -3.668 1.00 0.00 O ATOM 398 C3' DG B 23 -1.071 5.941 -1.602 1.00 0.00 C ATOM 399 O3' DG B 23 -1.610 5.692 -0.302 1.00 0.00 O ATOM 400 C2' DG B 23 0.377 5.450 -1.720 1.00 0.00 C ATOM 401 C1' DG B 23 0.459 4.617 -2.992 1.00 0.00 C ATOM 402 N9 DG B 23 1.717 4.843 -3.754 1.00 0.00 N ATOM 403 C8 DG B 23 2.946 4.266 -3.513 1.00 0.00 C ATOM 404 N7 DG B 23 3.849 4.560 -4.413 1.00 0.00 N ATOM 405 C5 DG B 23 3.185 5.416 -5.302 1.00 0.00 C ATOM 406 C6 DG B 23 3.637 6.086 -6.499 1.00 0.00 C ATOM 407 O6 DG B 23 4.731 6.019 -7.067 1.00 0.00 O ATOM 408 N1 DG B 23 2.690 6.921 -7.063 1.00 0.00 N ATOM 409 C2 DG B 23 1.450 7.096 -6.545 1.00 0.00 C ATOM 410 N2 DG B 23 0.653 7.942 -7.140 1.00 0.00 N ATOM 411 N3 DG B 23 0.993 6.516 -5.438 1.00 0.00 N ATOM 412 C4 DG B 23 1.897 5.654 -4.866 1.00 0.00 C ATOM 0 H5' DG B 23 -2.926 5.452 -4.420 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.833 4.969 -3.001 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.050 4.153 -2.236 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.217 7.014 -1.724 1.00 0.00 H new ATOM 0 H2' DG B 23 1.068 6.292 -1.765 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.655 4.855 -0.850 1.00 0.00 H new ATOM 0 H1' DG B 23 0.502 3.542 -2.819 1.00 0.00 H new ATOM 0 H8 DG B 23 3.144 3.631 -2.662 1.00 0.00 H new ATOM 0 H1 DG B 23 2.937 7.431 -7.911 1.00 0.00 H new ATOM 0 H21 DG B 23 -0.287 8.098 -6.777 1.00 0.00 H new ATOM 0 H22 DG B 23 0.971 8.446 -7.968 1.00 0.00 H new ATOM 424 P DC B 24 -1.199 6.599 0.950 1.00 0.00 P ATOM 425 OP1 DC B 24 -2.029 6.273 2.129 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.224 7.998 0.484 1.00 0.00 O ATOM 427 O5' DC B 24 0.310 6.233 1.279 1.00 0.00 O ATOM 428 C5' DC B 24 1.103 7.045 2.132 1.00 0.00 C ATOM 429 C4' DC B 24 2.599 6.725 2.001 1.00 0.00 C ATOM 430 O4' DC B 24 2.850 5.410 2.490 1.00 0.00 O ATOM 431 C3' DC B 24 3.068 6.783 0.539 1.00 0.00 C ATOM 432 O3' DC B 24 4.164 7.628 0.168 1.00 0.00 O ATOM 433 C2' DC B 24 3.374 5.342 0.203 1.00 0.00 C ATOM 434 C1' DC B 24 3.009 4.480 1.425 1.00 0.00 C ATOM 435 N1 DC B 24 1.845 3.558 1.213 1.00 0.00 N ATOM 436 C2 DC B 24 0.981 3.208 2.259 1.00 0.00 C ATOM 437 O2 DC B 24 1.253 3.396 3.448 1.00 0.00 O ATOM 438 N3 DC B 24 -0.166 2.534 2.002 1.00 0.00 N ATOM 439 C4 DC B 24 -0.429 2.167 0.762 1.00 0.00 C ATOM 440 N4 DC B 24 -1.589 1.613 0.585 1.00 0.00 N ATOM 441 C5 DC B 24 0.514 2.288 -0.289 1.00 0.00 C ATOM 442 C6 DC B 24 1.659 2.942 0.002 1.00 0.00 C ATOM 0 H5' DC B 24 0.790 6.899 3.166 1.00 0.00 H new ATOM 0 H5'' DC B 24 0.934 8.095 1.893 1.00 0.00 H new ATOM 0 H4' DC B 24 3.143 7.472 2.579 1.00 0.00 H new ATOM 0 H3' DC B 24 2.271 7.266 -0.027 1.00 0.00 H new ATOM 0 H2' DC B 24 2.804 5.025 -0.671 1.00 0.00 H new ATOM 0 H2'' DC B 24 4.429 5.224 -0.045 1.00 0.00 H new ATOM 0 H1' DC B 24 3.794 3.758 1.650 1.00 0.00 H new ATOM 0 H41 DC B 24 -1.869 1.301 -0.345 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.221 1.490 1.376 1.00 0.00 H new ATOM 0 H5 DC B 24 0.327 1.879 -1.271 1.00 0.00 H new ATOM 0 H6 DC B 24 2.447 2.981 -0.736 1.00 0.00 H new ATOM 454 P DC B 25 5.606 7.741 0.884 1.00 0.00 P ATOM 455 OP1 DC B 25 5.444 8.609 2.068 1.00 0.00 O ATOM 456 OP2 DC B 25 6.495 8.188 -0.209 1.00 0.00 O ATOM 457 O5' DC B 25 6.151 6.316 1.333 1.00 0.00 O ATOM 458 C5' DC B 25 6.071 5.888 2.683 1.00 0.00 C ATOM 459 C4' DC B 25 6.518 4.433 2.831 1.00 0.00 C ATOM 460 O4' DC B 25 6.099 3.584 1.754 1.00 0.00 O ATOM 461 C3' DC B 25 8.034 4.301 2.906 1.00 0.00 C ATOM 462 O3' DC B 25 8.570 4.486 4.216 1.00 0.00 O ATOM 463 C2' DC B 25 8.122 2.856 2.440 1.00 0.00 C ATOM 464 C1' DC B 25 7.200 2.813 1.256 1.00 0.00 C ATOM 465 N1 DC B 25 7.665 3.199 -0.103 1.00 0.00 N ATOM 466 C2 DC B 25 8.766 2.559 -0.699 1.00 0.00 C ATOM 467 O2 DC B 25 9.558 1.852 -0.067 1.00 0.00 O ATOM 468 N3 DC B 25 8.979 2.651 -2.036 1.00 0.00 N ATOM 469 C4 DC B 25 8.044 3.208 -2.781 1.00 0.00 C ATOM 470 N4 DC B 25 8.340 3.311 -4.041 1.00 0.00 N ATOM 471 C5 DC B 25 6.841 3.734 -2.262 1.00 0.00 C ATOM 472 C6 DC B 25 6.708 3.714 -0.924 1.00 0.00 C ATOM 0 H5' DC B 25 5.047 5.994 3.041 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.695 6.528 3.307 1.00 0.00 H new ATOM 0 H4' DC B 25 6.041 4.116 3.759 1.00 0.00 H new ATOM 0 H3' DC B 25 8.600 5.041 2.340 1.00 0.00 H new ATOM 0 H2' DC B 25 9.141 2.584 2.165 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.807 2.163 3.220 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.544 4.386 4.188 1.00 0.00 H new ATOM 0 H1' DC B 25 7.001 1.778 0.977 1.00 0.00 H new ATOM 0 H41 DC B 25 7.673 3.730 -4.689 1.00 0.00 H new ATOM 0 H42 DC B 25 9.240 2.973 -4.383 1.00 0.00 H new ATOM 0 H5 DC B 25 6.069 4.131 -2.905 1.00 0.00 H new ATOM 0 H6 DC B 25 5.809 4.121 -0.484 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.303 -5.238 -3.670 1.00 0.00 ZN