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+ -166:sc=-0.00328 (180deg=-0.17) 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+ 159:sc= -0.569 (180deg=-1.24) 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+ -174:sc= 0 (180deg=-0.0237) USER MOD Single : A 17 THR OG1 : rot -36:sc= 0.56 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 -178:sc= 0.845 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.337 -11.064 4.030 1.00 0.00 N ATOM 2 CA LYS A 1 -6.241 -11.599 4.874 1.00 0.00 C ATOM 3 C LYS A 1 -4.905 -11.466 4.142 1.00 0.00 C ATOM 4 O LYS A 1 -4.768 -11.929 3.007 1.00 0.00 O ATOM 5 CB LYS A 1 -6.481 -13.061 5.309 1.00 0.00 C ATOM 6 CG LYS A 1 -7.744 -13.280 6.167 1.00 0.00 C ATOM 7 CD LYS A 1 -7.581 -12.771 7.610 1.00 0.00 C ATOM 8 CE LYS A 1 -8.878 -12.828 8.429 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.406 -14.204 8.558 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.191 -10.937 4.610 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.051 -10.148 3.629 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.539 -11.732 3.258 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.216 -11.004 5.787 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.552 -13.684 4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.613 -13.406 5.871 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.587 -12.771 5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.984 -14.343 6.187 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.817 -13.365 8.112 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.221 -11.743 7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.695 -12.418 9.422 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.630 -12.196 7.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.282 -14.189 9.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.607 -14.589 7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.701 -14.803 9.033 1.00 0.00 H new ATOM 25 N GLY A 2 -3.908 -10.852 4.780 1.00 0.00 N ATOM 26 CA GLY A 2 -2.624 -10.471 4.185 1.00 0.00 C ATOM 27 C GLY A 2 -2.399 -8.961 4.182 1.00 0.00 C ATOM 28 O GLY A 2 -2.527 -8.315 5.219 1.00 0.00 O ATOM 0 H GLY A 2 -3.974 -10.596 5.765 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.816 -10.953 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.578 -10.843 3.161 1.00 0.00 H new ATOM 32 N CYS A 3 -2.079 -8.400 3.007 1.00 0.00 N ATOM 33 CA CYS A 3 -1.906 -6.959 2.837 1.00 0.00 C ATOM 34 C CYS A 3 -3.186 -6.202 3.221 1.00 0.00 C ATOM 35 O CYS A 3 -4.294 -6.631 2.899 1.00 0.00 O ATOM 36 CB CYS A 3 -1.568 -6.635 1.376 1.00 0.00 C ATOM 37 SG CYS A 3 -0.200 -5.462 1.218 1.00 0.00 S ATOM 0 H CYS A 3 -1.934 -8.936 2.151 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.091 -6.645 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.313 -7.557 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.451 -6.225 0.886 1.00 0.00 H new ATOM 42 N TRP A 4 -2.991 -5.013 3.772 1.00 0.00 N ATOM 43 CA TRP A 4 -4.006 -3.975 3.961 1.00 0.00 C ATOM 44 C TRP A 4 -4.792 -3.661 2.676 1.00 0.00 C ATOM 45 O TRP A 4 -6.021 -3.789 2.663 1.00 0.00 O ATOM 46 CB TRP A 4 -3.242 -2.745 4.450 1.00 0.00 C ATOM 47 CG TRP A 4 -3.883 -1.417 4.311 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.075 -1.005 4.795 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.290 -0.276 3.649 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.273 0.315 4.434 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.206 0.803 3.708 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.042 -0.056 3.038 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.909 2.034 3.128 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.746 1.177 2.454 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.682 2.223 2.476 1.00 0.00 C ATOM 0 H TRP A 4 -2.075 -4.727 4.119 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.761 -4.307 4.674 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.013 -2.894 5.505 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.291 -2.712 3.919 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.762 -1.608 5.370 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.102 0.859 4.674 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.307 -0.847 3.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.623 2.842 3.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.787 1.328 1.980 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.459 3.164 1.995 1.00 0.00 H new ATOM 66 N LYS A 5 -4.085 -3.295 1.589 1.00 0.00 N ATOM 67 CA LYS A 5 -4.688 -2.880 0.306 1.00 0.00 C ATOM 68 C LYS A 5 -4.513 -3.881 -0.834 1.00 0.00 C ATOM 69 O LYS A 5 -5.417 -4.002 -1.657 1.00 0.00 O ATOM 70 CB LYS A 5 -4.212 -1.460 -0.074 1.00 0.00 C ATOM 71 CG LYS A 5 -2.807 -1.350 -0.694 1.00 0.00 C ATOM 72 CD LYS A 5 -2.714 -1.533 -2.225 1.00 0.00 C ATOM 73 CE LYS A 5 -3.390 -0.392 -2.988 1.00 0.00 C ATOM 74 NZ LYS A 5 -3.137 -0.446 -4.440 1.00 0.00 N ATOM 0 H LYS A 5 -3.065 -3.279 1.577 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.766 -2.857 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.929 -1.036 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.239 -0.840 0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.398 -0.372 -0.442 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.166 -2.095 -0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.666 -1.593 -2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.178 -2.479 -2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.465 -0.428 -2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.034 0.561 -2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.618 0.350 -4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.114 -0.383 -4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.500 -1.342 -4.823 1.00 0.00 H new ATOM 88 N CYS A 6 -3.367 -4.573 -0.906 1.00 0.00 N ATOM 89 CA CYS A 6 -3.019 -5.432 -2.038 1.00 0.00 C ATOM 90 C CYS A 6 -3.890 -6.708 -2.050 1.00 0.00 C ATOM 91 O CYS A 6 -4.612 -6.985 -3.008 1.00 0.00 O ATOM 92 CB CYS A 6 -1.511 -5.776 -1.997 1.00 0.00 C ATOM 93 SG CYS A 6 -0.408 -4.364 -1.677 1.00 0.00 S ATOM 0 H CYS A 6 -2.655 -4.550 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.221 -4.893 -2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.346 -6.528 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.231 -6.228 -2.948 1.00 0.00 H new ATOM 98 N GLY A 7 -3.820 -7.459 -0.949 1.00 0.00 N ATOM 99 CA GLY A 7 -4.598 -8.667 -0.664 1.00 0.00 C ATOM 100 C GLY A 7 -3.838 -9.991 -0.789 1.00 0.00 C ATOM 101 O GLY A 7 -4.451 -11.017 -1.068 1.00 0.00 O ATOM 0 H GLY A 7 -3.182 -7.227 -0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.995 -8.591 0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.453 -8.695 -1.340 1.00 0.00 H new ATOM 105 N LYS A 8 -2.497 -9.965 -0.664 1.00 0.00 N ATOM 106 CA LYS A 8 -1.622 -11.064 -1.124 1.00 0.00 C ATOM 107 C LYS A 8 -0.658 -11.665 -0.095 1.00 0.00 C ATOM 108 O LYS A 8 0.137 -12.528 -0.448 1.00 0.00 O ATOM 109 CB LYS A 8 -0.827 -10.611 -2.357 1.00 0.00 C ATOM 110 CG LYS A 8 -1.671 -9.940 -3.457 1.00 0.00 C ATOM 111 CD LYS A 8 -0.849 -9.544 -4.694 1.00 0.00 C ATOM 112 CE LYS A 8 -0.187 -8.159 -4.602 1.00 0.00 C ATOM 113 NZ LYS A 8 0.730 -8.042 -3.451 1.00 0.00 N ATOM 0 H LYS A 8 -1.990 -9.186 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.317 -11.873 -1.349 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.052 -9.914 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.321 -11.477 -2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.467 -10.620 -3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.150 -9.051 -3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.074 -10.293 -4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.499 -9.565 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.364 -7.962 -5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.961 -7.395 -4.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.401 -7.265 -3.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.182 -7.846 -2.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.254 -8.932 -3.333 1.00 0.00 H new ATOM 127 N GLU A 9 -0.714 -11.239 1.166 1.00 0.00 N ATOM 128 CA GLU A 9 0.208 -11.683 2.237 1.00 0.00 C ATOM 129 C GLU A 9 1.693 -11.370 1.963 1.00 0.00 C ATOM 130 O GLU A 9 2.595 -12.087 2.407 1.00 0.00 O ATOM 131 CB GLU A 9 -0.026 -13.163 2.603 1.00 0.00 C ATOM 132 CG GLU A 9 -1.469 -13.445 3.034 1.00 0.00 C ATOM 133 CD GLU A 9 -1.857 -14.897 2.780 1.00 0.00 C ATOM 134 OE1 GLU A 9 -2.118 -15.229 1.601 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.980 -15.675 3.756 1.00 0.00 O ATOM 0 H GLU A 9 -1.408 -10.565 1.488 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.041 -11.081 3.111 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.221 -13.789 1.745 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.651 -13.445 3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.584 -13.217 4.094 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.147 -12.786 2.491 1.00 0.00 H new ATOM 142 N GLY A 10 1.959 -10.297 1.211 1.00 0.00 N ATOM 143 CA GLY A 10 3.314 -9.864 0.885 1.00 0.00 C ATOM 144 C GLY A 10 3.939 -9.059 2.023 1.00 0.00 C ATOM 145 O GLY A 10 5.065 -9.351 2.427 1.00 0.00 O ATOM 0 H GLY A 10 1.233 -9.703 0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.933 -10.735 0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.294 -9.259 -0.021 1.00 0.00 H new ATOM 149 N HIS A 11 3.184 -8.110 2.588 1.00 0.00 N ATOM 150 CA HIS A 11 3.635 -7.244 3.681 1.00 0.00 C ATOM 151 C HIS A 11 2.491 -6.606 4.494 1.00 0.00 C ATOM 152 O HIS A 11 1.314 -6.914 4.309 1.00 0.00 O ATOM 153 CB HIS A 11 4.543 -6.146 3.102 1.00 0.00 C ATOM 154 CG HIS A 11 3.969 -5.444 1.895 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.568 -5.323 0.672 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.756 -4.828 1.796 1.00 0.00 C ATOM 157 CE1 HIS A 11 3.743 -4.638 -0.133 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.556 -4.400 0.466 1.00 0.00 N ATOM 0 H HIS A 11 2.226 -7.920 2.293 1.00 0.00 H new ATOM 0 HA HIS A 11 4.177 -7.878 4.383 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.742 -5.407 3.878 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.501 -6.588 2.830 1.00 0.00 H new ATOM 0 HD1 HIS A 11 5.484 -5.690 0.416 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.058 -4.689 2.608 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.995 -4.317 -1.133 1.00 0.00 H new ATOM 166 N GLN A 12 2.871 -5.679 5.371 1.00 0.00 N ATOM 167 CA GLN A 12 2.058 -4.755 6.155 1.00 0.00 C ATOM 168 C GLN A 12 2.058 -3.341 5.576 1.00 0.00 C ATOM 169 O GLN A 12 2.867 -2.995 4.719 1.00 0.00 O ATOM 170 CB GLN A 12 2.639 -4.770 7.574 1.00 0.00 C ATOM 171 CG GLN A 12 1.763 -5.557 8.551 1.00 0.00 C ATOM 172 CD GLN A 12 2.531 -5.843 9.828 1.00 0.00 C ATOM 173 OE1 GLN A 12 3.206 -6.858 9.942 1.00 0.00 O ATOM 174 NE2 GLN A 12 2.480 -4.964 10.801 1.00 0.00 N ATOM 0 H GLN A 12 3.862 -5.544 5.570 1.00 0.00 H new ATOM 0 HA GLN A 12 1.015 -5.070 6.145 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.637 -5.207 7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.748 -3.746 7.931 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.861 -4.990 8.780 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.444 -6.493 8.092 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.915 -4.121 10.698 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.005 -5.124 11.661 1.00 0.00 H new ATOM 183 N MET A 13 1.158 -2.498 6.088 1.00 0.00 N ATOM 184 CA MET A 13 0.930 -1.109 5.665 1.00 0.00 C ATOM 185 C MET A 13 2.211 -0.284 5.567 1.00 0.00 C ATOM 186 O MET A 13 2.349 0.483 4.621 1.00 0.00 O ATOM 187 CB MET A 13 -0.020 -0.450 6.671 1.00 0.00 C ATOM 188 CG MET A 13 -1.363 -1.150 6.807 1.00 0.00 C ATOM 189 SD MET A 13 -2.106 -1.087 8.454 1.00 0.00 S ATOM 190 CE MET A 13 -3.274 0.274 8.238 1.00 0.00 C ATOM 0 H MET A 13 0.536 -2.777 6.847 1.00 0.00 H new ATOM 0 HA MET A 13 0.504 -1.138 4.662 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.464 -0.423 7.647 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.190 0.584 6.370 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.059 -0.706 6.096 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.240 -2.195 6.522 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.815 0.440 9.169 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.731 1.180 7.967 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.981 0.024 7.447 1.00 0.00 H new ATOM 200 N LYS A 14 3.146 -0.484 6.499 1.00 0.00 N ATOM 201 CA LYS A 14 4.443 0.205 6.581 1.00 0.00 C ATOM 202 C LYS A 14 5.434 -0.176 5.488 1.00 0.00 C ATOM 203 O LYS A 14 6.408 0.543 5.266 1.00 0.00 O ATOM 204 CB LYS A 14 5.041 -0.102 7.951 1.00 0.00 C ATOM 205 CG LYS A 14 4.487 0.839 9.030 1.00 0.00 C ATOM 206 CD LYS A 14 4.428 0.112 10.375 1.00 0.00 C ATOM 207 CE LYS A 14 3.261 -0.882 10.448 1.00 0.00 C ATOM 208 NZ LYS A 14 1.943 -0.208 10.562 1.00 0.00 N ATOM 0 H LYS A 14 3.017 -1.160 7.252 1.00 0.00 H new ATOM 0 HA LYS A 14 4.257 1.269 6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.823 -1.135 8.221 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.126 -0.006 7.905 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.118 1.724 9.112 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.492 1.183 8.749 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.366 -0.419 10.540 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.330 0.844 11.177 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.268 -1.510 9.557 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.403 -1.541 11.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.200 -0.921 10.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.958 0.449 11.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.747 0.320 9.688 1.00 0.00 H new ATOM 222 N ASP A 15 5.217 -1.313 4.846 1.00 0.00 N ATOM 223 CA ASP A 15 5.956 -1.776 3.668 1.00 0.00 C ATOM 224 C ASP A 15 5.164 -1.615 2.362 1.00 0.00 C ATOM 225 O ASP A 15 5.756 -1.549 1.280 1.00 0.00 O ATOM 226 CB ASP A 15 6.328 -3.236 3.896 1.00 0.00 C ATOM 227 CG ASP A 15 7.738 -3.358 4.445 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.692 -3.453 3.633 1.00 0.00 O ATOM 229 OD2 ASP A 15 7.898 -3.306 5.687 1.00 0.00 O ATOM 0 H ASP A 15 4.493 -1.970 5.138 1.00 0.00 H new ATOM 0 HA ASP A 15 6.847 -1.159 3.550 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.622 -3.691 4.591 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.250 -3.786 2.958 1.00 0.00 H new ATOM 234 N CYS A 16 3.841 -1.539 2.485 1.00 0.00 N ATOM 235 CA CYS A 16 2.875 -1.350 1.426 1.00 0.00 C ATOM 236 C CYS A 16 2.824 0.119 1.002 1.00 0.00 C ATOM 237 O CYS A 16 3.389 0.513 -0.015 1.00 0.00 O ATOM 238 CB CYS A 16 1.536 -1.905 1.930 1.00 0.00 C ATOM 239 SG CYS A 16 0.400 -2.229 0.580 1.00 0.00 S ATOM 0 H CYS A 16 3.392 -1.614 3.398 1.00 0.00 H new ATOM 0 HA CYS A 16 3.150 -1.891 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.710 -2.825 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.085 -1.194 2.622 1.00 0.00 H new ATOM 244 N THR A 17 2.196 0.944 1.832 1.00 0.00 N ATOM 245 CA THR A 17 1.922 2.368 1.607 1.00 0.00 C ATOM 246 C THR A 17 1.180 2.628 0.295 1.00 0.00 C ATOM 247 O THR A 17 1.188 3.747 -0.189 1.00 0.00 O ATOM 248 CB THR A 17 3.192 3.242 1.728 1.00 0.00 C ATOM 249 OG1 THR A 17 3.989 3.237 0.576 1.00 0.00 O ATOM 250 CG2 THR A 17 4.142 2.766 2.813 1.00 0.00 C ATOM 0 H THR A 17 1.842 0.623 2.733 1.00 0.00 H new ATOM 0 HA THR A 17 1.251 2.670 2.411 1.00 0.00 H new ATOM 0 HB THR A 17 2.775 4.227 1.936 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.966 2.347 0.166 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.013 3.421 2.847 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.634 2.788 3.777 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.462 1.747 2.595 1.00 0.00 H new ATOM 258 N GLU A 18 0.548 1.621 -0.322 1.00 0.00 N ATOM 259 CA GLU A 18 0.166 1.701 -1.741 1.00 0.00 C ATOM 260 C GLU A 18 -1.272 2.222 -2.013 1.00 0.00 C ATOM 261 O GLU A 18 -1.686 2.260 -3.173 1.00 0.00 O ATOM 262 CB GLU A 18 0.431 0.346 -2.432 1.00 0.00 C ATOM 263 CG GLU A 18 1.887 0.140 -2.879 1.00 0.00 C ATOM 264 CD GLU A 18 2.062 0.292 -4.402 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.294 1.414 -4.909 1.00 0.00 O ATOM 266 OE2 GLU A 18 1.968 -0.716 -5.152 1.00 0.00 O ATOM 0 H GLU A 18 0.291 0.746 0.134 1.00 0.00 H new ATOM 0 HA GLU A 18 0.802 2.469 -2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.156 -0.457 -1.749 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.220 0.261 -3.302 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.526 0.861 -2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.220 -0.852 -2.575 1.00 0.00 H new ATOM 273 N ARG A 19 -2.007 2.649 -0.969 1.00 0.00 N ATOM 274 CA ARG A 19 -3.414 3.127 -0.934 1.00 0.00 C ATOM 275 C ARG A 19 -4.515 2.041 -0.978 1.00 0.00 C ATOM 276 O ARG A 19 -4.905 1.619 0.118 1.00 0.00 O ATOM 277 CB ARG A 19 -3.563 4.370 -1.848 1.00 0.00 C ATOM 278 CG ARG A 19 -4.418 4.166 -3.100 1.00 0.00 C ATOM 279 CD ARG A 19 -4.345 5.242 -4.180 1.00 0.00 C ATOM 280 NE ARG A 19 -5.096 4.761 -5.354 1.00 0.00 N ATOM 281 CZ ARG A 19 -4.994 5.197 -6.590 1.00 0.00 C ATOM 282 NH1 ARG A 19 -4.290 6.236 -6.919 1.00 0.00 N ATOM 283 NH2 ARG A 19 -5.622 4.579 -7.541 1.00 0.00 N ATOM 284 OXT ARG A 19 -5.030 1.643 -2.048 1.00 0.00 O ATOM 0 H ARG A 19 -1.597 2.673 -0.036 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.632 3.476 0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.995 5.181 -1.262 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.569 4.694 -2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.134 3.215 -3.551 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.458 4.072 -2.787 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.768 6.178 -3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.308 5.444 -4.448 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.766 4.010 -5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.783 6.756 -6.203 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.244 6.533 -7.894 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.191 3.760 -7.328 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.547 4.912 -8.502 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 8.583 1.720 2.432 1.00 0.00 O ATOM 300 C5' DT B 20 8.918 3.028 2.897 1.00 0.00 C ATOM 301 C4' DT B 20 8.996 4.064 1.761 1.00 0.00 C ATOM 302 O4' DT B 20 9.974 3.653 0.815 1.00 0.00 O ATOM 303 C3' DT B 20 7.656 4.274 1.038 1.00 0.00 C ATOM 304 O3' DT B 20 7.133 5.594 1.269 1.00 0.00 O ATOM 305 C2' DT B 20 7.961 3.861 -0.408 1.00 0.00 C ATOM 306 C1' DT B 20 9.491 3.909 -0.497 1.00 0.00 C ATOM 307 N1 DT B 20 10.076 2.944 -1.469 1.00 0.00 N ATOM 308 C2 DT B 20 10.454 3.424 -2.730 1.00 0.00 C ATOM 309 O2 DT B 20 10.213 4.560 -3.135 1.00 0.00 O ATOM 310 N3 DT B 20 11.146 2.558 -3.542 1.00 0.00 N ATOM 311 C4 DT B 20 11.509 1.269 -3.225 1.00 0.00 C ATOM 312 O4 DT B 20 12.145 0.618 -4.050 1.00 0.00 O ATOM 313 C5 DT B 20 11.079 0.821 -1.899 1.00 0.00 C ATOM 314 C7 DT B 20 11.448 -0.567 -1.401 1.00 0.00 C ATOM 315 C6 DT B 20 10.374 1.650 -1.086 1.00 0.00 C ATOM 0 H5' DT B 20 9.877 2.990 3.414 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.175 3.351 3.626 1.00 0.00 H new ATOM 0 H4' DT B 20 9.266 5.015 2.220 1.00 0.00 H new ATOM 0 H3' DT B 20 6.824 3.672 1.404 1.00 0.00 H new ATOM 0 H2' DT B 20 7.580 2.863 -0.626 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.499 4.542 -1.123 1.00 0.00 H new ATOM 0 HO5' DT B 20 8.548 1.102 3.192 1.00 0.00 H new ATOM 0 H1' DT B 20 9.793 4.887 -0.871 1.00 0.00 H new ATOM 0 H3 DT B 20 11.415 2.902 -4.464 1.00 0.00 H new ATOM 0 H71 DT B 20 11.540 -0.551 -0.315 1.00 0.00 H new ATOM 0 H72 DT B 20 10.671 -1.275 -1.689 1.00 0.00 H new ATOM 0 H73 DT B 20 12.398 -0.871 -1.841 1.00 0.00 H new ATOM 0 H6 DT B 20 10.040 1.292 -0.123 1.00 0.00 H new ATOM 329 P DA B 21 7.578 6.936 0.504 1.00 0.00 P ATOM 330 OP1 DA B 21 8.985 6.824 0.085 1.00 0.00 O ATOM 331 OP2 DA B 21 7.221 8.079 1.379 1.00 0.00 O ATOM 332 O5' DA B 21 6.680 7.009 -0.803 1.00 0.00 O ATOM 333 C5' DA B 21 6.393 8.235 -1.453 1.00 0.00 C ATOM 334 C4' DA B 21 5.247 8.049 -2.452 1.00 0.00 C ATOM 335 O4' DA B 21 5.638 7.173 -3.509 1.00 0.00 O ATOM 336 C3' DA B 21 3.964 7.498 -1.818 1.00 0.00 C ATOM 337 O3' DA B 21 3.037 8.503 -1.422 1.00 0.00 O ATOM 338 C2' DA B 21 3.400 6.716 -2.986 1.00 0.00 C ATOM 339 C1' DA B 21 4.638 6.183 -3.708 1.00 0.00 C ATOM 340 N9 DA B 21 5.068 4.846 -3.208 1.00 0.00 N ATOM 341 C8 DA B 21 4.418 4.027 -2.313 1.00 0.00 C ATOM 342 N7 DA B 21 4.905 2.811 -2.241 1.00 0.00 N ATOM 343 C5 DA B 21 5.971 2.839 -3.145 1.00 0.00 C ATOM 344 C6 DA B 21 6.923 1.889 -3.588 1.00 0.00 C ATOM 345 N6 DA B 21 7.000 0.637 -3.180 1.00 0.00 N ATOM 346 N1 DA B 21 7.830 2.195 -4.519 1.00 0.00 N ATOM 347 C2 DA B 21 7.819 3.429 -5.005 1.00 0.00 C ATOM 348 N3 DA B 21 6.990 4.427 -4.696 1.00 0.00 N ATOM 349 C4 DA B 21 6.083 4.068 -3.737 1.00 0.00 C ATOM 0 H5' DA B 21 7.281 8.597 -1.971 1.00 0.00 H new ATOM 0 H5'' DA B 21 6.123 8.991 -0.716 1.00 0.00 H new ATOM 0 H4' DA B 21 5.030 9.047 -2.833 1.00 0.00 H new ATOM 0 H3' DA B 21 4.153 6.942 -0.900 1.00 0.00 H new ATOM 0 H2' DA B 21 2.755 5.905 -2.649 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.800 7.350 -3.638 1.00 0.00 H new ATOM 0 H1' DA B 21 4.434 6.017 -4.766 1.00 0.00 H new ATOM 0 H8 DA B 21 3.578 4.357 -1.720 1.00 0.00 H new ATOM 0 H61 DA B 21 7.722 0.022 -3.555 1.00 0.00 H new ATOM 0 H62 DA B 21 6.338 0.284 -2.489 1.00 0.00 H new ATOM 0 H2 DA B 21 8.575 3.654 -5.743 1.00 0.00 H new ATOM 361 P DC B 22 2.980 9.038 0.091 1.00 0.00 P ATOM 362 OP1 DC B 22 3.160 10.500 0.071 1.00 0.00 O ATOM 363 OP2 DC B 22 3.931 8.281 0.922 1.00 0.00 O ATOM 364 O5' DC B 22 1.489 8.711 0.586 1.00 0.00 O ATOM 365 C5' DC B 22 0.392 9.505 0.149 1.00 0.00 C ATOM 366 C4' DC B 22 -0.949 9.261 0.869 1.00 0.00 C ATOM 367 O4' DC B 22 -1.936 8.839 -0.051 1.00 0.00 O ATOM 368 C3' DC B 22 -0.977 8.201 1.973 1.00 0.00 C ATOM 369 O3' DC B 22 -1.856 8.637 3.010 1.00 0.00 O ATOM 370 C2' DC B 22 -1.487 6.936 1.262 1.00 0.00 C ATOM 371 C1' DC B 22 -1.996 7.425 -0.119 1.00 0.00 C ATOM 372 N1 DC B 22 -1.306 6.987 -1.382 1.00 0.00 N ATOM 373 C2 DC B 22 -1.742 7.513 -2.609 1.00 0.00 C ATOM 374 O2 DC B 22 -2.765 8.186 -2.718 1.00 0.00 O ATOM 375 N3 DC B 22 -1.085 7.235 -3.763 1.00 0.00 N ATOM 376 C4 DC B 22 -0.177 6.288 -3.758 1.00 0.00 C ATOM 377 N4 DC B 22 0.441 6.080 -4.881 1.00 0.00 N ATOM 378 C5 DC B 22 0.176 5.580 -2.588 1.00 0.00 C ATOM 379 C6 DC B 22 -0.380 5.981 -1.419 1.00 0.00 C ATOM 0 H5' DC B 22 0.246 9.332 -0.917 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.659 10.555 0.268 1.00 0.00 H new ATOM 0 H4' DC B 22 -1.128 10.232 1.331 1.00 0.00 H new ATOM 0 H3' DC B 22 -0.013 8.019 2.447 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.692 6.199 1.150 1.00 0.00 H new ATOM 0 H2'' DC B 22 -2.286 6.459 1.830 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.976 6.962 -0.236 1.00 0.00 H new ATOM 0 H41 DC B 22 1.158 5.357 -4.942 1.00 0.00 H new ATOM 0 H42 DC B 22 0.209 6.639 -5.702 1.00 0.00 H new ATOM 0 H5 DC B 22 0.864 4.749 -2.624 1.00 0.00 H new ATOM 0 H6 DC B 22 -0.086 5.497 -0.499 1.00 0.00 H new ATOM 391 P DG B 23 -1.420 8.550 4.548 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.454 9.170 5.399 1.00 0.00 O ATOM 393 OP2 DG B 23 -0.036 9.041 4.687 1.00 0.00 O ATOM 394 O5' DG B 23 -1.438 7.004 4.874 1.00 0.00 O ATOM 395 C5' DG B 23 -2.648 6.265 4.806 1.00 0.00 C ATOM 396 C4' DG B 23 -2.416 4.756 4.660 1.00 0.00 C ATOM 397 O4' DG B 23 -1.114 4.533 4.133 1.00 0.00 O ATOM 398 C3' DG B 23 -2.551 3.940 5.946 1.00 0.00 C ATOM 399 O3' DG B 23 -3.819 3.312 6.146 1.00 0.00 O ATOM 400 C2' DG B 23 -1.502 2.844 5.745 1.00 0.00 C ATOM 401 C1' DG B 23 -0.512 3.391 4.707 1.00 0.00 C ATOM 402 N9 DG B 23 0.854 3.644 5.280 1.00 0.00 N ATOM 403 C8 DG B 23 1.541 2.862 6.178 1.00 0.00 C ATOM 404 N7 DG B 23 2.749 3.256 6.468 1.00 0.00 N ATOM 405 C5 DG B 23 2.920 4.370 5.648 1.00 0.00 C ATOM 406 C6 DG B 23 4.084 5.185 5.402 1.00 0.00 C ATOM 407 O6 DG B 23 5.220 5.082 5.873 1.00 0.00 O ATOM 408 N1 DG B 23 3.864 6.189 4.485 1.00 0.00 N ATOM 409 C2 DG B 23 2.673 6.383 3.869 1.00 0.00 C ATOM 410 N2 DG B 23 2.548 7.428 3.117 1.00 0.00 N ATOM 411 N3 DG B 23 1.589 5.642 4.041 1.00 0.00 N ATOM 412 C4 DG B 23 1.765 4.626 4.933 1.00 0.00 C ATOM 0 H5' DG B 23 -3.238 6.620 3.962 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.234 6.452 5.706 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.209 4.412 3.996 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.433 4.589 6.814 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.996 2.612 6.682 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.964 1.921 5.395 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.319 2.651 3.930 1.00 0.00 H new ATOM 0 H8 DG B 23 1.106 1.976 6.616 1.00 0.00 H new ATOM 0 H1 DG B 23 4.635 6.817 4.259 1.00 0.00 H new ATOM 0 H21 DG B 23 1.666 7.608 2.637 1.00 0.00 H new ATOM 0 H22 DG B 23 3.331 8.072 3.005 1.00 0.00 H new ATOM 424 P DC B 24 -5.196 4.104 6.376 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.915 5.341 7.139 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.184 3.149 6.934 1.00 0.00 O ATOM 427 O5' DC B 24 -5.723 4.498 4.917 1.00 0.00 O ATOM 428 C5' DC B 24 -6.013 5.825 4.480 1.00 0.00 C ATOM 429 C4' DC B 24 -6.134 5.898 2.942 1.00 0.00 C ATOM 430 O4' DC B 24 -5.500 4.791 2.292 1.00 0.00 O ATOM 431 C3' DC B 24 -7.551 5.940 2.354 1.00 0.00 C ATOM 432 O3' DC B 24 -8.160 7.223 2.310 1.00 0.00 O ATOM 433 C2' DC B 24 -7.238 5.450 0.961 1.00 0.00 C ATOM 434 C1' DC B 24 -6.311 4.284 1.231 1.00 0.00 C ATOM 435 N1 DC B 24 -7.127 3.052 1.520 1.00 0.00 N ATOM 436 C2 DC B 24 -7.743 2.402 0.436 1.00 0.00 C ATOM 437 O2 DC B 24 -7.697 2.850 -0.711 1.00 0.00 O ATOM 438 N3 DC B 24 -8.497 1.286 0.616 1.00 0.00 N ATOM 439 C4 DC B 24 -8.669 0.847 1.845 1.00 0.00 C ATOM 440 N4 DC B 24 -9.432 -0.199 1.958 1.00 0.00 N ATOM 441 C5 DC B 24 -8.139 1.490 2.995 1.00 0.00 C ATOM 442 C6 DC B 24 -7.357 2.580 2.790 1.00 0.00 C ATOM 0 H5' DC B 24 -5.227 6.501 4.817 1.00 0.00 H new ATOM 0 H5'' DC B 24 -6.943 6.165 4.936 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.649 6.855 2.751 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.273 5.373 2.941 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.136 5.140 0.427 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.758 6.220 0.357 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.675 3.951 0.411 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.615 -0.600 2.878 1.00 0.00 H new ATOM 0 H42 DC B 24 -9.848 -0.619 1.127 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.349 1.127 3.990 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.910 3.083 3.635 1.00 0.00 H new ATOM 454 P DC B 25 -9.739 7.327 2.093 1.00 0.00 P ATOM 455 OP1 DC B 25 -10.096 6.604 0.861 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.150 8.739 2.245 1.00 0.00 O ATOM 457 O5' DC B 25 -10.274 6.523 3.363 1.00 0.00 O ATOM 458 C5' DC B 25 -10.118 7.071 4.669 1.00 0.00 C ATOM 459 C4' DC B 25 -10.190 6.026 5.787 1.00 0.00 C ATOM 460 O4' DC B 25 -11.502 5.514 5.959 1.00 0.00 O ATOM 461 C3' DC B 25 -9.243 4.826 5.588 1.00 0.00 C ATOM 462 O3' DC B 25 -8.387 4.739 6.722 1.00 0.00 O ATOM 463 C2' DC B 25 -10.210 3.641 5.583 1.00 0.00 C ATOM 464 C1' DC B 25 -11.348 4.192 6.443 1.00 0.00 C ATOM 465 N1 DC B 25 -12.615 3.409 6.364 1.00 0.00 N ATOM 466 C2 DC B 25 -12.891 2.465 7.364 1.00 0.00 C ATOM 467 O2 DC B 25 -12.067 2.200 8.242 1.00 0.00 O ATOM 468 N3 DC B 25 -14.086 1.827 7.413 1.00 0.00 N ATOM 469 C4 DC B 25 -14.967 2.089 6.471 1.00 0.00 C ATOM 470 N4 DC B 25 -16.139 1.537 6.589 1.00 0.00 N ATOM 471 C5 DC B 25 -14.749 3.024 5.425 1.00 0.00 C ATOM 472 C6 DC B 25 -13.551 3.657 5.391 1.00 0.00 C ATOM 0 H5' DC B 25 -10.892 7.821 4.834 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.159 7.585 4.726 1.00 0.00 H new ATOM 0 H4' DC B 25 -9.873 6.575 6.674 1.00 0.00 H new ATOM 0 H3' DC B 25 -8.619 4.882 4.696 1.00 0.00 H new ATOM 0 H2' DC B 25 -10.541 3.383 4.577 1.00 0.00 H new ATOM 0 H2'' DC B 25 -9.765 2.743 6.013 1.00 0.00 H new ATOM 0 HO3' DC B 25 -7.759 3.996 6.602 1.00 0.00 H new ATOM 0 H1' DC B 25 -11.110 4.139 7.505 1.00 0.00 H new ATOM 0 H41 DC B 25 -16.857 1.709 5.885 1.00 0.00 H new ATOM 0 H42 DC B 25 -16.340 0.932 7.386 1.00 0.00 H new ATOM 0 H5 DC B 25 -15.509 3.223 4.684 1.00 0.00 H new ATOM 0 H6 DC B 25 -13.333 4.357 4.598 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.573 -4.083 0.020 1.00 0.00 ZN