USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 HIS HE2 : A 11 HIS NE2 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.207) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -165:sc= -0.0808 (180deg=-0.382) USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0361 (180deg=-0.283) USER MOD Single : A 17 THR OG1 : rot 55:sc= 1.51 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 5.875 -7.289 -13.869 1.00 0.00 N ATOM 2 CA LYS A 1 4.826 -8.310 -14.087 1.00 0.00 C ATOM 3 C LYS A 1 3.639 -8.171 -13.120 1.00 0.00 C ATOM 4 O LYS A 1 2.498 -8.204 -13.575 1.00 0.00 O ATOM 5 CB LYS A 1 5.433 -9.723 -14.083 1.00 0.00 C ATOM 6 CG LYS A 1 4.602 -10.763 -14.855 1.00 0.00 C ATOM 7 CD LYS A 1 4.550 -10.474 -16.367 1.00 0.00 C ATOM 8 CE LYS A 1 4.130 -11.703 -17.184 1.00 0.00 C ATOM 9 NZ LYS A 1 2.668 -11.961 -17.120 1.00 0.00 N ATOM 0 H1 LYS A 1 6.648 -7.434 -14.550 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.470 -6.341 -14.003 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.246 -7.374 -12.901 1.00 0.00 H new ATOM 0 HA LYS A 1 4.405 -8.134 -15.077 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.433 -9.679 -14.515 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.546 -10.056 -13.051 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.025 -11.754 -14.692 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.587 -10.780 -14.457 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.850 -9.660 -16.555 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.530 -10.135 -16.703 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.425 -11.561 -18.224 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.666 -12.579 -16.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.439 -12.801 -17.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.387 -12.124 -16.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.154 -11.138 -17.495 1.00 0.00 H new ATOM 25 N GLY A 2 3.859 -8.063 -11.803 1.00 0.00 N ATOM 26 CA GLY A 2 2.818 -7.908 -10.763 1.00 0.00 C ATOM 27 C GLY A 2 3.285 -7.048 -9.575 1.00 0.00 C ATOM 28 O GLY A 2 4.400 -6.526 -9.607 1.00 0.00 O ATOM 0 H GLY A 2 4.801 -8.081 -11.412 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.932 -7.455 -11.207 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.525 -8.893 -10.400 1.00 0.00 H new ATOM 32 N CYS A 3 2.467 -6.933 -8.519 1.00 0.00 N ATOM 33 CA CYS A 3 2.810 -6.214 -7.285 1.00 0.00 C ATOM 34 C CYS A 3 4.125 -6.723 -6.680 1.00 0.00 C ATOM 35 O CYS A 3 4.354 -7.929 -6.535 1.00 0.00 O ATOM 36 CB CYS A 3 1.605 -6.293 -6.329 1.00 0.00 C ATOM 37 SG CYS A 3 1.799 -5.577 -4.669 1.00 0.00 S ATOM 0 H CYS A 3 1.534 -7.344 -8.499 1.00 0.00 H new ATOM 0 HA CYS A 3 3.002 -5.162 -7.496 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.761 -5.800 -6.811 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.337 -7.343 -6.213 1.00 0.00 H new ATOM 42 N TRP A 4 4.992 -5.769 -6.342 1.00 0.00 N ATOM 43 CA TRP A 4 6.267 -6.009 -5.664 1.00 0.00 C ATOM 44 C TRP A 4 6.098 -5.986 -4.142 1.00 0.00 C ATOM 45 O TRP A 4 6.893 -6.592 -3.425 1.00 0.00 O ATOM 46 CB TRP A 4 7.290 -4.962 -6.128 1.00 0.00 C ATOM 47 CG TRP A 4 7.503 -4.847 -7.613 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.379 -5.845 -8.515 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.814 -3.656 -8.398 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.586 -5.360 -9.789 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.826 -4.006 -9.782 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.054 -2.305 -8.082 1.00 0.00 C ATOM 53 CZ2 TRP A 4 8.032 -3.064 -10.800 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.263 -1.349 -9.094 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.242 -1.719 -10.451 1.00 0.00 C ATOM 0 H TRP A 4 4.823 -4.782 -6.537 1.00 0.00 H new ATOM 0 HA TRP A 4 6.631 -7.002 -5.928 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.977 -3.988 -5.751 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.248 -5.191 -5.662 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.151 -6.873 -8.273 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.564 -5.934 -10.632 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.078 -1.997 -7.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.029 -3.367 -11.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.442 -0.318 -8.825 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.386 -0.974 -11.220 1.00 0.00 H new ATOM 66 N LYS A 5 5.056 -5.314 -3.637 1.00 0.00 N ATOM 67 CA LYS A 5 4.848 -5.082 -2.206 1.00 0.00 C ATOM 68 C LYS A 5 4.359 -6.337 -1.500 1.00 0.00 C ATOM 69 O LYS A 5 5.025 -6.837 -0.590 1.00 0.00 O ATOM 70 CB LYS A 5 3.842 -3.935 -2.002 1.00 0.00 C ATOM 71 CG LYS A 5 4.263 -2.600 -2.619 1.00 0.00 C ATOM 72 CD LYS A 5 5.579 -2.066 -2.060 1.00 0.00 C ATOM 73 CE LYS A 5 5.548 -1.870 -0.536 1.00 0.00 C ATOM 74 NZ LYS A 5 6.221 -2.957 0.213 1.00 0.00 N ATOM 0 H LYS A 5 4.324 -4.911 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 5 5.808 -4.807 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.883 -4.231 -2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.686 -3.793 -0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.356 -2.720 -3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.478 -1.864 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.383 -2.756 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.811 -1.115 -2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.024 -0.921 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.511 -1.801 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.329 -2.677 1.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.648 -3.823 0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.159 -3.135 -0.200 1.00 0.00 H new ATOM 88 N CYS A 6 3.210 -6.818 -1.959 1.00 0.00 N ATOM 89 CA CYS A 6 2.471 -7.942 -1.397 1.00 0.00 C ATOM 90 C CYS A 6 2.497 -9.199 -2.290 1.00 0.00 C ATOM 91 O CYS A 6 2.305 -10.306 -1.787 1.00 0.00 O ATOM 92 CB CYS A 6 1.058 -7.463 -1.033 1.00 0.00 C ATOM 93 SG CYS A 6 0.063 -6.997 -2.481 1.00 0.00 S ATOM 0 H CYS A 6 2.746 -6.415 -2.773 1.00 0.00 H new ATOM 0 HA CYS A 6 2.967 -8.277 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.543 -8.253 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.133 -6.608 -0.362 1.00 0.00 H new ATOM 98 N GLY A 7 2.811 -9.055 -3.584 1.00 0.00 N ATOM 99 CA GLY A 7 2.913 -10.179 -4.526 1.00 0.00 C ATOM 100 C GLY A 7 1.609 -10.498 -5.267 1.00 0.00 C ATOM 101 O GLY A 7 1.420 -11.628 -5.723 1.00 0.00 O ATOM 0 H GLY A 7 3.003 -8.149 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.689 -9.955 -5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.235 -11.067 -3.982 1.00 0.00 H new ATOM 105 N LYS A 8 0.691 -9.533 -5.356 1.00 0.00 N ATOM 106 CA LYS A 8 -0.652 -9.635 -5.952 1.00 0.00 C ATOM 107 C LYS A 8 -0.759 -8.870 -7.256 1.00 0.00 C ATOM 108 O LYS A 8 -0.769 -7.647 -7.298 1.00 0.00 O ATOM 109 CB LYS A 8 -1.648 -9.099 -4.912 1.00 0.00 C ATOM 110 CG LYS A 8 -1.884 -10.043 -3.716 1.00 0.00 C ATOM 111 CD LYS A 8 -2.922 -9.452 -2.753 1.00 0.00 C ATOM 112 CE LYS A 8 -3.128 -10.264 -1.466 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.095 -10.007 -0.433 1.00 0.00 N ATOM 0 H LYS A 8 0.873 -8.598 -4.992 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.869 -10.674 -6.201 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.285 -8.141 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.602 -8.909 -5.404 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.225 -11.014 -4.075 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.945 -10.210 -3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.617 -8.441 -2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.876 -9.370 -3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.110 -10.032 -1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.128 -11.326 -1.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.293 -10.586 0.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.158 -10.254 -0.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.109 -9.001 -0.171 1.00 0.00 H new ATOM 127 N GLU A 9 -0.844 -9.612 -8.344 1.00 0.00 N ATOM 128 CA GLU A 9 -0.887 -9.038 -9.670 1.00 0.00 C ATOM 129 C GLU A 9 -2.173 -8.242 -9.933 1.00 0.00 C ATOM 130 O GLU A 9 -3.180 -8.346 -9.222 1.00 0.00 O ATOM 131 CB GLU A 9 -0.693 -10.112 -10.732 1.00 0.00 C ATOM 132 CG GLU A 9 0.276 -11.269 -10.417 1.00 0.00 C ATOM 133 CD GLU A 9 0.384 -12.298 -11.550 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.063 -11.983 -12.722 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.810 -13.446 -11.273 1.00 0.00 O ATOM 0 H GLU A 9 -0.885 -10.631 -8.330 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.061 -8.329 -9.729 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.669 -10.544 -10.954 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.346 -9.624 -11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.265 -10.859 -10.213 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.054 -11.773 -9.509 1.00 0.00 H new ATOM 142 N GLY A 10 -2.151 -7.439 -10.990 1.00 0.00 N ATOM 143 CA GLY A 10 -3.229 -6.509 -11.307 1.00 0.00 C ATOM 144 C GLY A 10 -3.152 -5.173 -10.546 1.00 0.00 C ATOM 145 O GLY A 10 -4.012 -4.308 -10.724 1.00 0.00 O ATOM 0 H GLY A 10 -1.379 -7.414 -11.656 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.216 -6.306 -12.378 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.183 -6.987 -11.085 1.00 0.00 H new ATOM 149 N HIS A 11 -2.128 -5.004 -9.703 1.00 0.00 N ATOM 150 CA HIS A 11 -1.720 -3.743 -9.085 1.00 0.00 C ATOM 151 C HIS A 11 -0.204 -3.695 -8.816 1.00 0.00 C ATOM 152 O HIS A 11 0.519 -4.596 -9.249 1.00 0.00 O ATOM 153 CB HIS A 11 -2.508 -3.510 -7.798 1.00 0.00 C ATOM 154 CG HIS A 11 -2.245 -4.451 -6.654 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.985 -5.534 -6.256 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.333 -4.221 -5.672 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.506 -5.943 -5.067 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.433 -5.210 -4.680 1.00 0.00 N ATOM 0 H HIS A 11 -1.533 -5.783 -9.421 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.944 -2.941 -9.788 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.304 -2.496 -7.455 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.570 -3.558 -8.038 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.760 -5.954 -6.769 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.634 -3.398 -5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.925 -6.755 -4.492 1.00 0.00 H new ATOM 166 N GLN A 12 0.274 -2.646 -8.129 1.00 0.00 N ATOM 167 CA GLN A 12 1.669 -2.502 -7.710 1.00 0.00 C ATOM 168 C GLN A 12 1.867 -1.775 -6.367 1.00 0.00 C ATOM 169 O GLN A 12 2.425 -2.369 -5.451 1.00 0.00 O ATOM 170 CB GLN A 12 2.461 -1.868 -8.864 1.00 0.00 C ATOM 171 CG GLN A 12 3.880 -2.449 -9.002 1.00 0.00 C ATOM 172 CD GLN A 12 4.315 -2.426 -10.462 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.096 -3.374 -11.201 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.882 -1.366 -10.980 1.00 0.00 N ATOM 0 H GLN A 12 -0.313 -1.861 -7.846 1.00 0.00 H new ATOM 0 HA GLN A 12 2.060 -3.498 -7.501 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.919 -2.019 -9.797 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.528 -0.792 -8.705 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.579 -1.871 -8.397 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.901 -3.471 -8.624 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.080 -0.555 -10.393 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.126 -1.351 -11.970 1.00 0.00 H new ATOM 183 N MET A 13 1.375 -0.537 -6.214 1.00 0.00 N ATOM 184 CA MET A 13 1.480 0.237 -4.950 1.00 0.00 C ATOM 185 C MET A 13 0.303 1.194 -4.709 1.00 0.00 C ATOM 186 O MET A 13 -0.313 1.177 -3.648 1.00 0.00 O ATOM 187 CB MET A 13 2.745 1.103 -4.914 1.00 0.00 C ATOM 188 CG MET A 13 4.092 0.384 -4.898 1.00 0.00 C ATOM 189 SD MET A 13 4.869 0.209 -6.524 1.00 0.00 S ATOM 190 CE MET A 13 6.605 0.301 -6.014 1.00 0.00 C ATOM 0 H MET A 13 0.891 -0.036 -6.959 1.00 0.00 H new ATOM 0 HA MET A 13 1.494 -0.532 -4.177 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.726 1.762 -5.782 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.692 1.738 -4.030 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.772 0.927 -4.241 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.955 -0.607 -4.466 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.232 0.479 -6.888 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.733 1.118 -5.303 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.896 -0.638 -5.543 1.00 0.00 H new ATOM 200 N LYS A 14 -0.056 2.003 -5.719 1.00 0.00 N ATOM 201 CA LYS A 14 -1.237 2.905 -5.749 1.00 0.00 C ATOM 202 C LYS A 14 -2.536 2.277 -5.265 1.00 0.00 C ATOM 203 O LYS A 14 -3.474 2.937 -4.825 1.00 0.00 O ATOM 204 CB LYS A 14 -1.561 3.226 -7.204 1.00 0.00 C ATOM 205 CG LYS A 14 -0.425 3.960 -7.925 1.00 0.00 C ATOM 206 CD LYS A 14 0.215 3.073 -8.995 1.00 0.00 C ATOM 207 CE LYS A 14 0.678 3.922 -10.175 1.00 0.00 C ATOM 208 NZ LYS A 14 -0.491 4.400 -10.952 1.00 0.00 N ATOM 0 H LYS A 14 0.489 2.054 -6.580 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.956 3.743 -5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.781 2.299 -7.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.463 3.837 -7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.811 4.869 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.331 4.265 -7.202 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.062 2.533 -8.571 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.502 2.325 -9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.257 4.772 -9.815 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.336 3.337 -10.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.194 4.626 -11.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.219 3.657 -10.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.882 5.252 -10.502 1.00 0.00 H new ATOM 222 N ASP A 15 -2.589 0.991 -5.548 1.00 0.00 N ATOM 223 CA ASP A 15 -3.735 0.120 -5.513 1.00 0.00 C ATOM 224 C ASP A 15 -3.507 -1.044 -4.528 1.00 0.00 C ATOM 225 O ASP A 15 -4.360 -1.926 -4.386 1.00 0.00 O ATOM 226 CB ASP A 15 -3.892 -0.407 -6.936 1.00 0.00 C ATOM 227 CG ASP A 15 -5.254 -0.166 -7.564 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.540 0.968 -8.009 1.00 0.00 O ATOM 229 OD2 ASP A 15 -6.055 -1.129 -7.617 1.00 0.00 O ATOM 0 H ASP A 15 -1.749 0.488 -5.834 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.628 0.646 -5.175 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.132 0.056 -7.565 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.694 -1.479 -6.934 1.00 0.00 H new ATOM 234 N CYS A 16 -2.313 -1.077 -3.927 1.00 0.00 N ATOM 235 CA CYS A 16 -1.899 -1.988 -2.882 1.00 0.00 C ATOM 236 C CYS A 16 -2.306 -1.396 -1.519 1.00 0.00 C ATOM 237 O CYS A 16 -2.714 -0.236 -1.399 1.00 0.00 O ATOM 238 CB CYS A 16 -0.378 -2.210 -3.006 1.00 0.00 C ATOM 239 SG CYS A 16 0.038 -3.836 -2.343 1.00 0.00 S ATOM 0 H CYS A 16 -1.572 -0.423 -4.181 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.386 -2.959 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.072 -2.140 -4.050 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.161 -1.434 -2.463 1.00 0.00 H new ATOM 244 N THR A 17 -2.134 -2.180 -0.462 1.00 0.00 N ATOM 245 CA THR A 17 -2.268 -1.702 0.925 1.00 0.00 C ATOM 246 C THR A 17 -0.949 -1.154 1.496 1.00 0.00 C ATOM 247 O THR A 17 -0.908 -0.730 2.655 1.00 0.00 O ATOM 248 CB THR A 17 -2.912 -2.792 1.796 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.091 -2.319 3.108 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.108 -4.084 1.878 1.00 0.00 C ATOM 0 H THR A 17 -1.897 -3.169 -0.534 1.00 0.00 H new ATOM 0 HA THR A 17 -2.939 -0.843 0.929 1.00 0.00 H new ATOM 0 HB THR A 17 -3.860 -3.021 1.310 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.606 -1.485 3.088 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.633 -4.799 2.511 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.989 -4.503 0.879 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.126 -3.875 2.303 1.00 0.00 H new ATOM 258 N GLU A 18 0.132 -1.160 0.710 1.00 0.00 N ATOM 259 CA GLU A 18 1.515 -0.920 1.145 1.00 0.00 C ATOM 260 C GLU A 18 2.258 0.104 0.243 1.00 0.00 C ATOM 261 O GLU A 18 2.017 0.144 -0.958 1.00 0.00 O ATOM 262 CB GLU A 18 2.242 -2.283 1.174 1.00 0.00 C ATOM 263 CG GLU A 18 1.691 -3.304 2.198 1.00 0.00 C ATOM 264 CD GLU A 18 2.812 -3.940 3.033 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.556 -4.812 2.530 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.992 -3.547 4.215 1.00 0.00 O ATOM 0 H GLU A 18 0.066 -1.340 -0.292 1.00 0.00 H new ATOM 0 HA GLU A 18 1.506 -0.472 2.139 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.189 -2.726 0.179 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.296 -2.109 1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.982 -2.807 2.860 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.142 -4.085 1.672 1.00 0.00 H new ATOM 273 N ARG A 19 3.164 0.902 0.847 1.00 0.00 N ATOM 274 CA ARG A 19 4.117 1.906 0.269 1.00 0.00 C ATOM 275 C ARG A 19 4.743 1.555 -1.068 1.00 0.00 C ATOM 276 O ARG A 19 4.175 2.065 -2.050 1.00 0.00 O ATOM 277 CB ARG A 19 5.152 2.239 1.357 1.00 0.00 C ATOM 278 CG ARG A 19 5.938 1.033 1.892 1.00 0.00 C ATOM 279 CD ARG A 19 6.006 1.026 3.423 1.00 0.00 C ATOM 280 NE ARG A 19 6.468 -0.280 3.907 1.00 0.00 N ATOM 281 CZ ARG A 19 7.696 -0.744 3.828 1.00 0.00 C ATOM 282 NH1 ARG A 19 8.707 -0.033 3.429 1.00 0.00 N ATOM 283 NH2 ARG A 19 7.938 -1.987 4.101 1.00 0.00 N ATOM 284 OXT ARG A 19 5.838 0.964 -1.095 1.00 0.00 O ATOM 0 H ARG A 19 3.266 0.864 1.861 1.00 0.00 H new ATOM 0 HA ARG A 19 3.537 2.788 -0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.858 2.966 0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.640 2.719 2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.469 0.112 1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.949 1.049 1.484 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.682 1.809 3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.023 1.248 3.838 1.00 0.00 H new ATOM 0 HE ARG A 19 5.772 -0.884 4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.570 0.940 3.156 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.638 -0.448 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.176 -2.606 4.377 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.891 -2.347 4.040 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -6.867 -3.786 2.215 1.00 0.00 O ATOM 300 C5' DT B 20 -8.194 -4.222 2.496 1.00 0.00 C ATOM 301 C4' DT B 20 -9.037 -3.161 3.214 1.00 0.00 C ATOM 302 O4' DT B 20 -8.422 -2.769 4.430 1.00 0.00 O ATOM 303 C3' DT B 20 -9.229 -1.876 2.403 1.00 0.00 C ATOM 304 O3' DT B 20 -10.559 -1.693 1.927 1.00 0.00 O ATOM 305 C2' DT B 20 -8.886 -0.767 3.394 1.00 0.00 C ATOM 306 C1' DT B 20 -8.906 -1.479 4.756 1.00 0.00 C ATOM 307 N1 DT B 20 -8.110 -0.846 5.860 1.00 0.00 N ATOM 308 C2 DT B 20 -7.932 -1.582 7.046 1.00 0.00 C ATOM 309 O2 DT B 20 -8.390 -2.707 7.243 1.00 0.00 O ATOM 310 N3 DT B 20 -7.241 -0.976 8.067 1.00 0.00 N ATOM 311 C4 DT B 20 -6.764 0.311 8.067 1.00 0.00 C ATOM 312 O4 DT B 20 -6.163 0.720 9.058 1.00 0.00 O ATOM 313 C5 DT B 20 -7.052 1.063 6.847 1.00 0.00 C ATOM 314 C7 DT B 20 -6.644 2.522 6.741 1.00 0.00 C ATOM 315 C6 DT B 20 -7.696 0.474 5.804 1.00 0.00 C ATOM 0 H5' DT B 20 -8.152 -5.121 3.111 1.00 0.00 H new ATOM 0 H5'' DT B 20 -8.685 -4.497 1.562 1.00 0.00 H new ATOM 0 H4' DT B 20 -10.004 -3.638 3.372 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.609 -1.893 1.506 1.00 0.00 H new ATOM 0 H2' DT B 20 -7.910 -0.330 3.184 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.613 0.044 3.355 1.00 0.00 H new ATOM 0 HO5' DT B 20 -6.377 -4.502 1.760 1.00 0.00 H new ATOM 0 H1' DT B 20 -9.907 -1.449 5.187 1.00 0.00 H new ATOM 0 H3 DT B 20 -7.066 -1.534 8.903 1.00 0.00 H new ATOM 0 H71 DT B 20 -6.432 2.766 5.700 1.00 0.00 H new ATOM 0 H72 DT B 20 -7.455 3.154 7.104 1.00 0.00 H new ATOM 0 H73 DT B 20 -5.752 2.695 7.343 1.00 0.00 H new ATOM 0 H6 DT B 20 -7.889 1.050 4.911 1.00 0.00 H new ATOM 329 P DA B 21 -10.975 -2.149 0.450 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.288 -1.545 0.110 1.00 0.00 O ATOM 331 OP2 DA B 21 -10.753 -3.599 0.286 1.00 0.00 O ATOM 332 O5' DA B 21 -9.844 -1.465 -0.412 1.00 0.00 O ATOM 333 C5' DA B 21 -9.680 -0.062 -0.476 1.00 0.00 C ATOM 334 C4' DA B 21 -8.204 0.334 -0.542 1.00 0.00 C ATOM 335 O4' DA B 21 -7.705 0.638 0.746 1.00 0.00 O ATOM 336 C3' DA B 21 -7.205 -0.700 -1.118 1.00 0.00 C ATOM 337 O3' DA B 21 -6.624 -0.310 -2.358 1.00 0.00 O ATOM 338 C2' DA B 21 -6.181 -0.746 0.026 1.00 0.00 C ATOM 339 C1' DA B 21 -6.306 0.619 0.625 1.00 0.00 C ATOM 340 N9 DA B 21 -5.592 0.792 1.908 1.00 0.00 N ATOM 341 C8 DA B 21 -5.255 -0.164 2.824 1.00 0.00 C ATOM 342 N7 DA B 21 -4.643 0.302 3.884 1.00 0.00 N ATOM 343 C5 DA B 21 -4.502 1.670 3.602 1.00 0.00 C ATOM 344 C6 DA B 21 -3.901 2.784 4.241 1.00 0.00 C ATOM 345 N6 DA B 21 -3.268 2.745 5.398 1.00 0.00 N ATOM 346 N1 DA B 21 -3.920 3.999 3.675 1.00 0.00 N ATOM 347 C2 DA B 21 -4.479 4.118 2.475 1.00 0.00 C ATOM 348 N3 DA B 21 -5.040 3.164 1.744 1.00 0.00 N ATOM 349 C4 DA B 21 -5.044 1.961 2.381 1.00 0.00 C ATOM 0 H5' DA B 21 -10.141 0.398 0.398 1.00 0.00 H new ATOM 0 H5'' DA B 21 -10.200 0.325 -1.352 1.00 0.00 H new ATOM 0 H4' DA B 21 -8.243 1.177 -1.232 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.657 -1.658 -1.376 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.413 -1.529 0.748 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.172 -0.938 -0.339 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.860 1.431 0.050 1.00 0.00 H new ATOM 0 H8 DA B 21 -5.474 -1.212 2.686 1.00 0.00 H new ATOM 0 H61 DA B 21 -2.864 3.597 5.787 1.00 0.00 H new ATOM 0 H62 DA B 21 -3.183 1.863 5.903 1.00 0.00 H new ATOM 0 H2 DA B 21 -4.476 5.108 2.044 1.00 0.00 H new ATOM 361 P DC B 22 -7.530 0.141 -3.604 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.872 -0.460 -3.456 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.813 -0.129 -4.861 1.00 0.00 O ATOM 364 O5' DC B 22 -7.585 1.717 -3.352 1.00 0.00 O ATOM 365 C5' DC B 22 -8.591 2.564 -3.887 1.00 0.00 C ATOM 366 C4' DC B 22 -8.597 3.920 -3.147 1.00 0.00 C ATOM 367 O4' DC B 22 -9.319 3.766 -1.921 1.00 0.00 O ATOM 368 C3' DC B 22 -7.193 4.472 -2.786 1.00 0.00 C ATOM 369 O3' DC B 22 -7.108 5.867 -3.115 1.00 0.00 O ATOM 370 C2' DC B 22 -7.174 4.158 -1.284 1.00 0.00 C ATOM 371 C1' DC B 22 -8.617 4.467 -0.913 1.00 0.00 C ATOM 372 N1 DC B 22 -9.033 4.068 0.463 1.00 0.00 N ATOM 373 C2 DC B 22 -10.244 4.559 0.962 1.00 0.00 C ATOM 374 O2 DC B 22 -10.936 5.358 0.326 1.00 0.00 O ATOM 375 N3 DC B 22 -10.697 4.177 2.183 1.00 0.00 N ATOM 376 C4 DC B 22 -9.944 3.376 2.915 1.00 0.00 C ATOM 377 N4 DC B 22 -10.416 3.049 4.081 1.00 0.00 N ATOM 378 C5 DC B 22 -8.674 2.902 2.493 1.00 0.00 C ATOM 379 C6 DC B 22 -8.247 3.285 1.270 1.00 0.00 C ATOM 0 H5' DC B 22 -9.566 2.086 -3.793 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.415 2.723 -4.951 1.00 0.00 H new ATOM 0 H4' DC B 22 -9.054 4.631 -3.836 1.00 0.00 H new ATOM 0 H3' DC B 22 -6.339 4.051 -3.316 1.00 0.00 H new ATOM 0 H2' DC B 22 -6.908 3.121 -1.082 1.00 0.00 H new ATOM 0 H2'' DC B 22 -6.464 4.781 -0.740 1.00 0.00 H new ATOM 0 H1' DC B 22 -8.809 5.539 -0.875 1.00 0.00 H new ATOM 0 H41 DC B 22 -9.881 2.433 4.693 1.00 0.00 H new ATOM 0 H42 DC B 22 -11.321 3.408 4.384 1.00 0.00 H new ATOM 0 H5 DC B 22 -8.074 2.262 3.123 1.00 0.00 H new ATOM 0 H6 DC B 22 -7.274 2.971 0.923 1.00 0.00 H new ATOM 391 P DG B 23 -5.894 6.842 -2.689 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.981 7.103 -1.240 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.946 7.997 -3.604 1.00 0.00 O ATOM 394 O5' DG B 23 -4.492 6.128 -2.979 1.00 0.00 O ATOM 395 C5' DG B 23 -4.065 4.998 -2.231 1.00 0.00 C ATOM 396 C4' DG B 23 -2.568 4.924 -1.987 1.00 0.00 C ATOM 397 O4' DG B 23 -1.783 4.821 -3.156 1.00 0.00 O ATOM 398 C3' DG B 23 -1.970 6.119 -1.259 1.00 0.00 C ATOM 399 O3' DG B 23 -2.337 6.202 0.112 1.00 0.00 O ATOM 400 C2' DG B 23 -0.521 5.698 -1.425 1.00 0.00 C ATOM 401 C1' DG B 23 -0.430 4.948 -2.750 1.00 0.00 C ATOM 402 N9 DG B 23 0.478 5.690 -3.670 1.00 0.00 N ATOM 403 C8 DG B 23 1.840 5.816 -3.542 1.00 0.00 C ATOM 404 N7 DG B 23 2.419 6.492 -4.498 1.00 0.00 N ATOM 405 C5 DG B 23 1.355 6.851 -5.335 1.00 0.00 C ATOM 406 C6 DG B 23 1.324 7.558 -6.591 1.00 0.00 C ATOM 407 O6 DG B 23 2.262 8.041 -7.231 1.00 0.00 O ATOM 408 N1 DG B 23 0.057 7.671 -7.131 1.00 0.00 N ATOM 409 C2 DG B 23 -1.060 7.204 -6.522 1.00 0.00 C ATOM 410 N2 DG B 23 -2.218 7.350 -7.097 1.00 0.00 N ATOM 411 N3 DG B 23 -1.079 6.575 -5.355 1.00 0.00 N ATOM 412 C4 DG B 23 0.161 6.397 -4.814 1.00 0.00 C ATOM 0 H5' DG B 23 -4.379 4.094 -2.754 1.00 0.00 H new ATOM 0 H5'' DG B 23 -4.576 5.003 -1.268 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.524 4.019 -1.381 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.267 7.101 -1.627 1.00 0.00 H new ATOM 0 H2' DG B 23 0.137 6.567 -1.427 1.00 0.00 H new ATOM 0 H2'' DG B 23 -0.206 5.062 -0.598 1.00 0.00 H new ATOM 0 H1' DG B 23 0.016 3.954 -2.712 1.00 0.00 H new ATOM 0 H8 DG B 23 2.389 5.389 -2.716 1.00 0.00 H new ATOM 0 H1 DG B 23 -0.043 8.130 -8.036 1.00 0.00 H new ATOM 0 H21 DG B 23 -3.061 7.000 -6.642 1.00 0.00 H new ATOM 0 H22 DG B 23 -2.283 7.815 -8.003 1.00 0.00 H new ATOM 424 P DC B 24 -1.671 7.284 1.083 1.00 0.00 P ATOM 425 OP1 DC B 24 -2.409 7.223 2.359 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.606 8.569 0.352 1.00 0.00 O ATOM 427 O5' DC B 24 -0.182 6.779 1.356 1.00 0.00 O ATOM 428 C5' DC B 24 0.650 7.370 2.340 1.00 0.00 C ATOM 429 C4' DC B 24 2.098 6.851 2.313 1.00 0.00 C ATOM 430 O4' DC B 24 2.192 5.484 2.661 1.00 0.00 O ATOM 431 C3' DC B 24 2.769 6.984 0.951 1.00 0.00 C ATOM 432 O3' DC B 24 4.069 7.569 1.030 1.00 0.00 O ATOM 433 C2' DC B 24 2.708 5.576 0.360 1.00 0.00 C ATOM 434 C1' DC B 24 2.282 4.654 1.515 1.00 0.00 C ATOM 435 N1 DC B 24 1.058 3.819 1.245 1.00 0.00 N ATOM 436 C2 DC B 24 -0.042 3.748 2.136 1.00 0.00 C ATOM 437 O2 DC B 24 -0.043 4.239 3.262 1.00 0.00 O ATOM 438 N3 DC B 24 -1.191 3.117 1.793 1.00 0.00 N ATOM 439 C4 DC B 24 -1.248 2.508 0.632 1.00 0.00 C ATOM 440 N4 DC B 24 -2.396 1.985 0.328 1.00 0.00 N ATOM 441 C5 DC B 24 -0.169 2.490 -0.286 1.00 0.00 C ATOM 442 C6 DC B 24 0.975 3.123 0.057 1.00 0.00 C ATOM 0 H5' DC B 24 0.224 7.182 3.325 1.00 0.00 H new ATOM 0 H5'' DC B 24 0.657 8.451 2.197 1.00 0.00 H new ATOM 0 H4' DC B 24 2.603 7.481 3.045 1.00 0.00 H new ATOM 0 H3' DC B 24 2.263 7.688 0.290 1.00 0.00 H new ATOM 0 H2' DC B 24 1.994 5.528 -0.462 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.677 5.278 -0.041 1.00 0.00 H new ATOM 0 H1' DC B 24 3.026 3.872 1.666 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.515 1.496 -0.559 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.180 2.063 0.976 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.258 1.983 -1.236 1.00 0.00 H new ATOM 0 H6 DC B 24 1.829 3.084 -0.603 1.00 0.00 H new ATOM 454 P DC B 25 5.401 6.879 1.643 1.00 0.00 P ATOM 455 OP1 DC B 25 5.094 5.904 2.707 1.00 0.00 O ATOM 456 OP2 DC B 25 6.319 7.992 1.976 1.00 0.00 O ATOM 457 O5' DC B 25 6.052 6.080 0.429 1.00 0.00 O ATOM 458 C5' DC B 25 7.280 5.392 0.553 1.00 0.00 C ATOM 459 C4' DC B 25 7.968 5.118 -0.777 1.00 0.00 C ATOM 460 O4' DC B 25 7.359 4.139 -1.611 1.00 0.00 O ATOM 461 C3' DC B 25 8.076 6.415 -1.579 1.00 0.00 C ATOM 462 O3' DC B 25 9.433 6.728 -1.874 1.00 0.00 O ATOM 463 C2' DC B 25 7.270 6.061 -2.792 1.00 0.00 C ATOM 464 C1' DC B 25 7.565 4.589 -2.946 1.00 0.00 C ATOM 465 N1 DC B 25 6.627 4.078 -3.972 1.00 0.00 N ATOM 466 C2 DC B 25 7.043 3.967 -5.312 1.00 0.00 C ATOM 467 O2 DC B 25 8.235 4.028 -5.620 1.00 0.00 O ATOM 468 N3 DC B 25 6.148 3.851 -6.324 1.00 0.00 N ATOM 469 C4 DC B 25 4.870 3.827 -6.006 1.00 0.00 C ATOM 470 N4 DC B 25 4.018 3.758 -6.988 1.00 0.00 N ATOM 471 C5 DC B 25 4.383 3.962 -4.674 1.00 0.00 C ATOM 472 C6 DC B 25 5.296 4.104 -3.681 1.00 0.00 C ATOM 0 H5' DC B 25 7.105 4.445 1.063 1.00 0.00 H new ATOM 0 H5'' DC B 25 7.950 5.975 1.185 1.00 0.00 H new ATOM 0 H4' DC B 25 8.938 4.710 -0.493 1.00 0.00 H new ATOM 0 H3' DC B 25 7.719 7.310 -1.070 1.00 0.00 H new ATOM 0 H2' DC B 25 6.207 6.251 -2.645 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.578 6.633 -3.668 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.472 7.561 -2.389 1.00 0.00 H new ATOM 0 H1' DC B 25 8.547 4.272 -3.296 1.00 0.00 H new ATOM 0 H41 DC B 25 3.017 3.737 -6.794 1.00 0.00 H new ATOM 0 H42 DC B 25 4.352 3.725 -7.951 1.00 0.00 H new ATOM 0 H5 DC B 25 3.324 3.952 -4.462 1.00 0.00 H new ATOM 0 H6 DC B 25 4.968 4.238 -2.661 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.187 -5.350 -3.554 1.00 0.00 ZN