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+ -164:sc= 0 (180deg=-0.0914) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 149:sc= 0.837 (180deg=-0.197) USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0115) USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.114 (180deg=-0.455) 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 4.780 -7.572 -14.646 1.00 0.00 N ATOM 2 CA LYS A 1 4.677 -8.859 -13.914 1.00 0.00 C ATOM 3 C LYS A 1 3.537 -8.861 -12.891 1.00 0.00 C ATOM 4 O LYS A 1 2.650 -9.706 -12.996 1.00 0.00 O ATOM 5 CB LYS A 1 6.024 -9.280 -13.294 1.00 0.00 C ATOM 6 CG LYS A 1 7.014 -9.781 -14.361 1.00 0.00 C ATOM 7 CD LYS A 1 8.457 -9.787 -13.842 1.00 0.00 C ATOM 8 CE LYS A 1 9.394 -10.416 -14.878 1.00 0.00 C ATOM 9 NZ LYS A 1 10.808 -10.146 -14.551 1.00 0.00 N ATOM 0 H1 LYS A 1 5.367 -7.701 -15.495 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.830 -7.255 -14.927 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.215 -6.856 -14.030 1.00 0.00 H new ATOM 0 HA LYS A 1 4.422 -9.618 -14.653 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.460 -8.434 -12.763 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.855 -10.066 -12.558 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.735 -10.788 -14.671 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.948 -9.146 -15.244 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.776 -8.768 -13.625 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.512 -10.344 -12.907 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.226 -11.492 -14.918 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.165 -10.020 -15.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.420 -10.584 -15.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.971 -9.119 -14.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.031 -10.545 -13.617 1.00 0.00 H new ATOM 25 N GLY A 2 3.556 -7.957 -11.908 1.00 0.00 N ATOM 26 CA GLY A 2 2.580 -7.854 -10.811 1.00 0.00 C ATOM 27 C GLY A 2 3.034 -6.886 -9.705 1.00 0.00 C ATOM 28 O GLY A 2 3.974 -6.113 -9.916 1.00 0.00 O ATOM 0 H GLY A 2 4.283 -7.244 -11.849 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.623 -7.520 -11.211 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.418 -8.842 -10.380 1.00 0.00 H new ATOM 32 N CYS A 3 2.389 -6.941 -8.530 1.00 0.00 N ATOM 33 CA CYS A 3 2.747 -6.152 -7.348 1.00 0.00 C ATOM 34 C CYS A 3 4.095 -6.583 -6.765 1.00 0.00 C ATOM 35 O CYS A 3 4.365 -7.769 -6.554 1.00 0.00 O ATOM 36 CB CYS A 3 1.593 -6.228 -6.338 1.00 0.00 C ATOM 37 SG CYS A 3 1.846 -5.353 -4.772 1.00 0.00 S ATOM 0 H CYS A 3 1.586 -7.550 -8.375 1.00 0.00 H new ATOM 0 HA CYS A 3 2.885 -5.107 -7.627 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.695 -5.831 -6.812 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.399 -7.278 -6.117 1.00 0.00 H new ATOM 42 N TRP A 4 4.942 -5.595 -6.484 1.00 0.00 N ATOM 43 CA TRP A 4 6.248 -5.793 -5.849 1.00 0.00 C ATOM 44 C TRP A 4 6.172 -5.653 -4.322 1.00 0.00 C ATOM 45 O TRP A 4 7.075 -6.111 -3.618 1.00 0.00 O ATOM 46 CB TRP A 4 7.271 -4.829 -6.463 1.00 0.00 C ATOM 47 CG TRP A 4 7.393 -4.824 -7.963 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.165 -5.870 -8.792 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.720 -3.698 -8.836 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.320 -5.465 -10.103 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.611 -4.122 -10.193 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.084 -2.355 -8.615 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.780 -3.241 -11.271 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.248 -1.457 -9.687 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.075 -1.891 -11.014 1.00 0.00 C ATOM 0 H TRP A 4 4.739 -4.618 -6.694 1.00 0.00 H new ATOM 0 HA TRP A 4 6.575 -6.815 -6.042 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.020 -3.819 -6.141 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.250 -5.063 -6.045 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.902 -6.869 -8.476 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.230 -6.086 -10.907 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.240 -2.008 -7.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.685 -3.596 -12.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.508 -0.428 -9.489 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.168 -1.191 -11.831 1.00 0.00 H new ATOM 66 N LYS A 5 5.089 -5.074 -3.782 1.00 0.00 N ATOM 67 CA LYS A 5 4.893 -4.916 -2.336 1.00 0.00 C ATOM 68 C LYS A 5 4.535 -6.246 -1.687 1.00 0.00 C ATOM 69 O LYS A 5 5.303 -6.770 -0.876 1.00 0.00 O ATOM 70 CB LYS A 5 3.788 -3.885 -2.052 1.00 0.00 C ATOM 71 CG LYS A 5 4.044 -2.469 -2.561 1.00 0.00 C ATOM 72 CD LYS A 5 5.329 -1.831 -2.038 1.00 0.00 C ATOM 73 CE LYS A 5 5.390 -1.618 -0.517 1.00 0.00 C ATOM 74 NZ LYS A 5 5.838 -2.804 0.259 1.00 0.00 N ATOM 0 H LYS A 5 4.321 -4.701 -4.341 1.00 0.00 H new ATOM 0 HA LYS A 5 5.831 -4.561 -1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.860 -4.246 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.630 -3.839 -0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.080 -2.489 -3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.200 -1.838 -2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.171 -2.457 -2.334 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.461 -0.866 -2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.064 -0.788 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.401 -1.323 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.342 -2.490 1.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.011 -3.372 0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.475 -3.381 -0.326 1.00 0.00 H new ATOM 88 N CYS A 6 3.393 -6.779 -2.108 1.00 0.00 N ATOM 89 CA CYS A 6 2.693 -7.916 -1.517 1.00 0.00 C ATOM 90 C CYS A 6 2.714 -9.186 -2.393 1.00 0.00 C ATOM 91 O CYS A 6 2.528 -10.294 -1.883 1.00 0.00 O ATOM 92 CB CYS A 6 1.268 -7.448 -1.198 1.00 0.00 C ATOM 93 SG CYS A 6 0.325 -7.161 -2.726 1.00 0.00 S ATOM 0 H CYS A 6 2.901 -6.407 -2.920 1.00 0.00 H new ATOM 0 HA CYS A 6 3.211 -8.226 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.762 -8.197 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.305 -6.531 -0.610 1.00 0.00 H new ATOM 98 N GLY A 7 2.973 -9.042 -3.696 1.00 0.00 N ATOM 99 CA GLY A 7 3.055 -10.154 -4.650 1.00 0.00 C ATOM 100 C GLY A 7 1.745 -10.458 -5.387 1.00 0.00 C ATOM 101 O GLY A 7 1.631 -11.511 -6.016 1.00 0.00 O ATOM 0 H GLY A 7 3.135 -8.132 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.827 -9.929 -5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.374 -11.050 -4.118 1.00 0.00 H new ATOM 105 N LYS A 8 0.761 -9.557 -5.325 1.00 0.00 N ATOM 106 CA LYS A 8 -0.573 -9.659 -5.940 1.00 0.00 C ATOM 107 C LYS A 8 -0.683 -8.915 -7.247 1.00 0.00 C ATOM 108 O LYS A 8 -0.680 -7.694 -7.318 1.00 0.00 O ATOM 109 CB LYS A 8 -1.580 -9.118 -4.923 1.00 0.00 C ATOM 110 CG LYS A 8 -1.745 -10.059 -3.719 1.00 0.00 C ATOM 111 CD LYS A 8 -2.766 -9.516 -2.716 1.00 0.00 C ATOM 112 CE LYS A 8 -2.708 -10.257 -1.372 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.747 -9.618 -0.443 1.00 0.00 N ATOM 0 H LYS A 8 0.878 -8.682 -4.814 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.772 -10.702 -6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.253 -8.138 -4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.546 -8.978 -5.409 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.062 -11.042 -4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.783 -10.190 -3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.583 -8.454 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.768 -9.605 -3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.699 -10.271 -0.919 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.419 -11.295 -1.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.781 -10.101 0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.786 -9.688 -0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.998 -8.617 -0.318 1.00 0.00 H new ATOM 127 N GLU A 9 -0.839 -9.676 -8.311 1.00 0.00 N ATOM 128 CA GLU A 9 -1.006 -9.117 -9.634 1.00 0.00 C ATOM 129 C GLU A 9 -2.314 -8.342 -9.768 1.00 0.00 C ATOM 130 O GLU A 9 -3.271 -8.564 -9.019 1.00 0.00 O ATOM 131 CB GLU A 9 -0.987 -10.203 -10.691 1.00 0.00 C ATOM 132 CG GLU A 9 0.075 -11.294 -10.519 1.00 0.00 C ATOM 133 CD GLU A 9 -0.005 -12.377 -11.597 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.607 -12.165 -12.681 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.516 -13.484 -11.338 1.00 0.00 O ATOM 0 H GLU A 9 -0.853 -10.695 -8.282 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.170 -8.434 -9.783 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.967 -10.679 -10.711 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.841 -9.733 -11.663 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.065 -10.838 -10.542 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.041 -11.755 -9.538 1.00 0.00 H new ATOM 142 N GLY A 10 -2.346 -7.457 -10.756 1.00 0.00 N ATOM 143 CA GLY A 10 -3.440 -6.535 -11.012 1.00 0.00 C ATOM 144 C GLY A 10 -3.121 -5.103 -10.550 1.00 0.00 C ATOM 145 O GLY A 10 -3.825 -4.161 -10.913 1.00 0.00 O ATOM 0 H GLY A 10 -1.582 -7.360 -11.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.664 -6.528 -12.079 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.336 -6.888 -10.501 1.00 0.00 H new ATOM 149 N HIS A 11 -2.061 -4.925 -9.752 1.00 0.00 N ATOM 150 CA HIS A 11 -1.611 -3.648 -9.191 1.00 0.00 C ATOM 151 C HIS A 11 -0.077 -3.570 -9.007 1.00 0.00 C ATOM 152 O HIS A 11 0.646 -4.450 -9.478 1.00 0.00 O ATOM 153 CB HIS A 11 -2.351 -3.406 -7.872 1.00 0.00 C ATOM 154 CG HIS A 11 -2.137 -4.399 -6.755 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.918 -5.464 -6.380 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.233 -4.221 -5.759 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.454 -5.922 -5.202 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.368 -5.227 -4.786 1.00 0.00 N ATOM 0 H HIS A 11 -1.467 -5.704 -9.468 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.851 -2.858 -9.903 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.066 -2.420 -7.504 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.419 -3.369 -8.088 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.709 -5.841 -6.901 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.511 -3.419 -5.719 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.894 -6.743 -4.655 1.00 0.00 H new ATOM 166 N GLN A 12 0.438 -2.511 -8.358 1.00 0.00 N ATOM 167 CA GLN A 12 1.867 -2.342 -8.063 1.00 0.00 C ATOM 168 C GLN A 12 2.172 -1.696 -6.701 1.00 0.00 C ATOM 169 O GLN A 12 2.838 -2.330 -5.891 1.00 0.00 O ATOM 170 CB GLN A 12 2.553 -1.579 -9.200 1.00 0.00 C ATOM 171 CG GLN A 12 4.057 -1.905 -9.277 1.00 0.00 C ATOM 172 CD GLN A 12 4.870 -0.754 -9.867 1.00 0.00 C ATOM 173 OE1 GLN A 12 5.412 0.117 -9.046 1.00 0.00 O flip ATOM 174 NE2 GLN A 12 4.996 -0.592 -11.075 1.00 0.00 N flip ATOM 0 H GLN A 12 -0.137 -1.739 -8.020 1.00 0.00 H new ATOM 0 HA GLN A 12 2.277 -3.349 -7.991 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.077 -1.831 -10.147 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.420 -0.507 -9.052 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.428 -2.135 -8.278 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.202 -2.798 -9.884 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.581 -1.260 -11.725 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.516 0.210 -11.430 1.00 0.00 H new ATOM 183 N MET A 13 1.721 -0.458 -6.451 1.00 0.00 N ATOM 184 CA MET A 13 1.890 0.260 -5.172 1.00 0.00 C ATOM 185 C MET A 13 0.684 1.151 -4.862 1.00 0.00 C ATOM 186 O MET A 13 0.058 0.942 -3.836 1.00 0.00 O ATOM 187 CB MET A 13 3.187 1.091 -5.122 1.00 0.00 C ATOM 188 CG MET A 13 4.424 0.228 -5.378 1.00 0.00 C ATOM 189 SD MET A 13 6.016 1.005 -5.052 1.00 0.00 S ATOM 190 CE MET A 13 7.096 -0.355 -5.546 1.00 0.00 C ATOM 0 H MET A 13 1.215 0.088 -7.148 1.00 0.00 H new ATOM 0 HA MET A 13 1.964 -0.511 -4.405 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.138 1.886 -5.866 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.274 1.571 -4.147 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.349 -0.670 -4.764 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.407 -0.095 -6.419 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.137 -0.060 -5.413 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.886 -1.229 -4.930 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.919 -0.598 -6.594 1.00 0.00 H new ATOM 200 N LYS A 14 0.291 2.069 -5.766 1.00 0.00 N ATOM 201 CA LYS A 14 -0.944 2.912 -5.739 1.00 0.00 C ATOM 202 C LYS A 14 -2.152 2.272 -5.061 1.00 0.00 C ATOM 203 O LYS A 14 -2.940 2.931 -4.399 1.00 0.00 O ATOM 204 CB LYS A 14 -1.465 3.119 -7.186 1.00 0.00 C ATOM 205 CG LYS A 14 -2.040 4.525 -7.462 1.00 0.00 C ATOM 206 CD LYS A 14 -3.256 4.379 -8.390 1.00 0.00 C ATOM 207 CE LYS A 14 -4.043 5.654 -8.688 1.00 0.00 C ATOM 208 NZ LYS A 14 -3.450 6.424 -9.798 1.00 0.00 N ATOM 0 H LYS A 14 0.857 2.262 -6.592 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.626 3.808 -5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.649 2.930 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.237 2.377 -7.391 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.331 5.005 -6.528 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.284 5.160 -7.925 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.914 3.960 -9.336 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.938 3.653 -7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.072 5.395 -8.936 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.078 6.276 -7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.015 7.281 -9.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.476 6.694 -9.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.440 5.841 -10.659 1.00 0.00 H new ATOM 222 N ASP A 15 -2.319 1.002 -5.387 1.00 0.00 N ATOM 223 CA ASP A 15 -3.519 0.194 -5.277 1.00 0.00 C ATOM 224 C ASP A 15 -3.308 -0.973 -4.301 1.00 0.00 C ATOM 225 O ASP A 15 -4.260 -1.643 -3.891 1.00 0.00 O ATOM 226 CB ASP A 15 -3.741 -0.357 -6.690 1.00 0.00 C ATOM 227 CG ASP A 15 -5.169 -0.288 -7.223 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.079 -0.956 -6.684 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.425 0.392 -8.243 1.00 0.00 O ATOM 0 H ASP A 15 -1.544 0.461 -5.771 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.363 0.773 -4.904 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.092 0.188 -7.376 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.419 -1.398 -6.706 1.00 0.00 H new ATOM 234 N CYS A 16 -2.038 -1.235 -3.972 1.00 0.00 N ATOM 235 CA CYS A 16 -1.667 -2.147 -2.920 1.00 0.00 C ATOM 236 C CYS A 16 -2.015 -1.480 -1.581 1.00 0.00 C ATOM 237 O CYS A 16 -1.995 -0.261 -1.455 1.00 0.00 O ATOM 238 CB CYS A 16 -0.169 -2.458 -3.022 1.00 0.00 C ATOM 239 SG CYS A 16 0.075 -4.066 -2.237 1.00 0.00 S ATOM 0 H CYS A 16 -1.241 -0.807 -4.443 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.205 -3.091 -3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.152 -2.482 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.422 -1.689 -2.524 1.00 0.00 H new ATOM 244 N THR A 17 -2.271 -2.254 -0.535 1.00 0.00 N ATOM 245 CA THR A 17 -2.463 -1.684 0.818 1.00 0.00 C ATOM 246 C THR A 17 -1.157 -1.255 1.476 1.00 0.00 C ATOM 247 O THR A 17 -1.152 -0.781 2.620 1.00 0.00 O ATOM 248 CB THR A 17 -3.171 -2.661 1.750 1.00 0.00 C ATOM 249 OG1 THR A 17 -2.315 -3.683 2.193 1.00 0.00 O ATOM 250 CG2 THR A 17 -4.319 -3.337 1.029 1.00 0.00 C ATOM 0 H THR A 17 -2.353 -3.270 -0.582 1.00 0.00 H new ATOM 0 HA THR A 17 -3.083 -0.801 0.665 1.00 0.00 H new ATOM 0 HB THR A 17 -3.519 -2.074 2.600 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.807 -4.286 2.789 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.815 -4.032 1.706 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.033 -2.584 0.695 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.936 -3.882 0.166 1.00 0.00 H new ATOM 258 N GLU A 18 -0.038 -1.488 0.788 1.00 0.00 N ATOM 259 CA GLU A 18 1.286 -1.159 1.260 1.00 0.00 C ATOM 260 C GLU A 18 1.844 0.076 0.526 1.00 0.00 C ATOM 261 O GLU A 18 1.746 0.187 -0.690 1.00 0.00 O ATOM 262 CB GLU A 18 2.253 -2.337 1.085 1.00 0.00 C ATOM 263 CG GLU A 18 1.849 -3.666 1.739 1.00 0.00 C ATOM 264 CD GLU A 18 3.091 -4.476 2.140 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.984 -4.726 1.300 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.240 -4.807 3.341 1.00 0.00 O ATOM 0 H GLU A 18 -0.040 -1.922 -0.135 1.00 0.00 H new ATOM 0 HA GLU A 18 1.199 -0.934 2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.388 -2.511 0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.223 -2.043 1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.236 -3.472 2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.239 -4.246 1.047 1.00 0.00 H new ATOM 273 N ARG A 19 2.494 0.955 1.291 1.00 0.00 N ATOM 274 CA ARG A 19 3.396 2.057 0.888 1.00 0.00 C ATOM 275 C ARG A 19 4.530 1.608 -0.043 1.00 0.00 C ATOM 276 O ARG A 19 5.626 1.209 0.410 1.00 0.00 O ATOM 277 CB ARG A 19 3.836 2.685 2.226 1.00 0.00 C ATOM 278 CG ARG A 19 4.744 1.800 3.094 1.00 0.00 C ATOM 279 CD ARG A 19 4.430 1.864 4.594 1.00 0.00 C ATOM 280 NE ARG A 19 4.855 0.606 5.213 1.00 0.00 N ATOM 281 CZ ARG A 19 4.795 0.238 6.469 1.00 0.00 C ATOM 282 NH1 ARG A 19 4.336 1.001 7.410 1.00 0.00 N ATOM 283 NH2 ARG A 19 5.266 -0.929 6.780 1.00 0.00 N ATOM 284 OXT ARG A 19 4.331 1.691 -1.266 1.00 0.00 O ATOM 0 H ARG A 19 2.399 0.917 2.306 1.00 0.00 H new ATOM 0 HA ARG A 19 2.906 2.800 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.357 3.619 2.017 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.945 2.939 2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.655 0.767 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.781 2.098 2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.948 2.706 5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.363 2.022 4.751 1.00 0.00 H new ATOM 0 HE ARG A 19 5.255 -0.082 4.575 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.999 1.938 7.188 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.312 0.665 8.373 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.666 -1.527 6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.236 -1.249 7.748 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -7.955 -3.343 1.436 1.00 0.00 O ATOM 300 C5' DT B 20 -9.351 -3.616 1.554 1.00 0.00 C ATOM 301 C4' DT B 20 -10.172 -2.440 2.109 1.00 0.00 C ATOM 302 O4' DT B 20 -9.877 -2.186 3.475 1.00 0.00 O ATOM 303 C3' DT B 20 -9.960 -1.104 1.374 1.00 0.00 C ATOM 304 O3' DT B 20 -11.138 -0.625 0.734 1.00 0.00 O ATOM 305 C2' DT B 20 -9.626 -0.130 2.496 1.00 0.00 C ATOM 306 C1' DT B 20 -10.253 -0.842 3.689 1.00 0.00 C ATOM 307 N1 DT B 20 -9.815 -0.317 5.007 1.00 0.00 N ATOM 308 C2 DT B 20 -10.744 0.397 5.780 1.00 0.00 C ATOM 309 O2 DT B 20 -11.868 0.709 5.391 1.00 0.00 O ATOM 310 N3 DT B 20 -10.319 0.840 7.011 1.00 0.00 N ATOM 311 C4 DT B 20 -9.059 0.663 7.533 1.00 0.00 C ATOM 312 O4 DT B 20 -8.818 1.123 8.645 1.00 0.00 O ATOM 313 C5 DT B 20 -8.127 -0.056 6.666 1.00 0.00 C ATOM 314 C7 DT B 20 -6.708 -0.319 7.136 1.00 0.00 C ATOM 315 C6 DT B 20 -8.525 -0.513 5.447 1.00 0.00 C ATOM 0 H5' DT B 20 -9.488 -4.481 2.203 1.00 0.00 H new ATOM 0 H5'' DT B 20 -9.742 -3.888 0.574 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.201 -2.770 1.965 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.203 -1.214 0.598 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.552 0.009 2.616 1.00 0.00 H new ATOM 0 H2'' DT B 20 -10.059 0.856 2.329 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.496 -4.132 1.080 1.00 0.00 H new ATOM 0 H1' DT B 20 -11.332 -0.696 3.741 1.00 0.00 H new ATOM 0 H3 DT B 20 -10.996 1.342 7.585 1.00 0.00 H new ATOM 0 H71 DT B 20 -6.394 0.479 7.808 1.00 0.00 H new ATOM 0 H72 DT B 20 -6.670 -1.273 7.662 1.00 0.00 H new ATOM 0 H73 DT B 20 -6.040 -0.353 6.275 1.00 0.00 H new ATOM 0 H6 DT B 20 -7.820 -1.036 4.817 1.00 0.00 H new ATOM 329 P DA B 21 -11.382 -0.883 -0.818 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.485 -0.013 -1.272 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.453 -2.340 -1.066 1.00 0.00 O ATOM 332 O5' DA B 21 -10.035 -0.326 -1.456 1.00 0.00 O ATOM 333 C5' DA B 21 -9.676 1.044 -1.323 1.00 0.00 C ATOM 334 C4' DA B 21 -8.174 1.230 -1.080 1.00 0.00 C ATOM 335 O4' DA B 21 -7.836 1.101 0.287 1.00 0.00 O ATOM 336 C3' DA B 21 -7.228 0.265 -1.834 1.00 0.00 C ATOM 337 O3' DA B 21 -6.501 0.873 -2.908 1.00 0.00 O ATOM 338 C2' DA B 21 -6.374 -0.235 -0.661 1.00 0.00 C ATOM 339 C1' DA B 21 -6.443 0.904 0.310 1.00 0.00 C ATOM 340 N9 DA B 21 -5.919 0.593 1.654 1.00 0.00 N ATOM 341 C8 DA B 21 -5.914 -0.612 2.289 1.00 0.00 C ATOM 342 N7 DA B 21 -5.355 -0.606 3.476 1.00 0.00 N ATOM 343 C5 DA B 21 -4.944 0.738 3.612 1.00 0.00 C ATOM 344 C6 DA B 21 -4.304 1.513 4.614 1.00 0.00 C ATOM 345 N6 DA B 21 -3.871 1.039 5.768 1.00 0.00 N ATOM 346 N1 DA B 21 -4.125 2.833 4.483 1.00 0.00 N ATOM 347 C2 DA B 21 -4.527 3.390 3.338 1.00 0.00 C ATOM 348 N3 DA B 21 -5.114 2.794 2.315 1.00 0.00 N ATOM 349 C4 DA B 21 -5.287 1.464 2.507 1.00 0.00 C ATOM 0 H5' DA B 21 -10.233 1.485 -0.496 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.965 1.583 -2.225 1.00 0.00 H new ATOM 0 H4' DA B 21 -8.018 2.237 -1.467 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.727 -0.531 -2.387 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.773 -1.155 -0.234 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.349 -0.444 -0.967 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.830 1.768 0.054 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.337 -1.503 1.850 1.00 0.00 H new ATOM 0 H61 DA B 21 -3.420 1.662 6.438 1.00 0.00 H new ATOM 0 H62 DA B 21 -3.988 0.050 5.989 1.00 0.00 H new ATOM 0 H2 DA B 21 -4.352 4.451 3.236 1.00 0.00 H new ATOM 361 P DC B 22 -7.277 1.662 -4.087 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.616 1.058 -4.267 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.451 1.845 -5.295 1.00 0.00 O ATOM 364 O5' DC B 22 -7.377 3.072 -3.365 1.00 0.00 O ATOM 365 C5' DC B 22 -8.382 4.045 -3.584 1.00 0.00 C ATOM 366 C4' DC B 22 -8.184 5.207 -2.588 1.00 0.00 C ATOM 367 O4' DC B 22 -8.875 4.947 -1.361 1.00 0.00 O ATOM 368 C3' DC B 22 -6.706 5.490 -2.234 1.00 0.00 C ATOM 369 O3' DC B 22 -6.412 6.877 -2.350 1.00 0.00 O ATOM 370 C2' DC B 22 -6.649 5.004 -0.786 1.00 0.00 C ATOM 371 C1' DC B 22 -8.053 5.347 -0.275 1.00 0.00 C ATOM 372 N1 DC B 22 -8.512 4.728 1.011 1.00 0.00 N ATOM 373 C2 DC B 22 -9.563 5.310 1.743 1.00 0.00 C ATOM 374 O2 DC B 22 -10.168 6.315 1.354 1.00 0.00 O ATOM 375 N3 DC B 22 -9.986 4.780 2.921 1.00 0.00 N ATOM 376 C4 DC B 22 -9.387 3.690 3.358 1.00 0.00 C ATOM 377 N4 DC B 22 -9.789 3.192 4.489 1.00 0.00 N ATOM 378 C5 DC B 22 -8.313 3.068 2.688 1.00 0.00 C ATOM 379 C6 DC B 22 -7.896 3.626 1.530 1.00 0.00 C ATOM 0 H5' DC B 22 -9.369 3.602 -3.454 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.331 4.415 -4.608 1.00 0.00 H new ATOM 0 H4' DC B 22 -8.586 6.081 -3.100 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.978 5.006 -2.885 1.00 0.00 H new ATOM 0 H2' DC B 22 -6.442 3.936 -0.723 1.00 0.00 H new ATOM 0 H2'' DC B 22 -5.872 5.513 -0.216 1.00 0.00 H new ATOM 0 H1' DC B 22 -8.088 6.401 0.001 1.00 0.00 H new ATOM 0 H41 DC B 22 -9.350 2.349 4.860 1.00 0.00 H new ATOM 0 H42 DC B 22 -10.544 3.644 5.006 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.842 2.181 3.085 1.00 0.00 H new ATOM 0 H6 DC B 22 -7.059 3.191 1.005 1.00 0.00 H new ATOM 391 P DG B 23 -6.011 7.536 -3.754 1.00 0.00 P ATOM 392 OP1 DG B 23 -6.409 8.957 -3.711 1.00 0.00 O ATOM 393 OP2 DG B 23 -6.541 6.708 -4.866 1.00 0.00 O ATOM 394 O5' DG B 23 -4.411 7.543 -3.796 1.00 0.00 O ATOM 395 C5' DG B 23 -3.679 6.429 -4.305 1.00 0.00 C ATOM 396 C4' DG B 23 -2.470 6.015 -3.449 1.00 0.00 C ATOM 397 O4' DG B 23 -1.226 6.152 -4.136 1.00 0.00 O ATOM 398 C3' DG B 23 -2.213 6.780 -2.152 1.00 0.00 C ATOM 399 O3' DG B 23 -3.154 6.487 -1.122 1.00 0.00 O ATOM 400 C2' DG B 23 -0.838 6.199 -1.844 1.00 0.00 C ATOM 401 C1' DG B 23 -0.226 5.810 -3.190 1.00 0.00 C ATOM 402 N9 DG B 23 1.113 6.454 -3.320 1.00 0.00 N ATOM 403 C8 DG B 23 2.256 6.043 -2.681 1.00 0.00 C ATOM 404 N7 DG B 23 3.277 6.842 -2.808 1.00 0.00 N ATOM 405 C5 DG B 23 2.793 7.860 -3.637 1.00 0.00 C ATOM 406 C6 DG B 23 3.448 9.016 -4.193 1.00 0.00 C ATOM 407 O6 DG B 23 4.635 9.354 -4.121 1.00 0.00 O ATOM 408 N1 DG B 23 2.601 9.825 -4.916 1.00 0.00 N ATOM 409 C2 DG B 23 1.288 9.558 -5.110 1.00 0.00 C ATOM 410 N2 DG B 23 0.597 10.396 -5.824 1.00 0.00 N ATOM 411 N3 DG B 23 0.660 8.468 -4.678 1.00 0.00 N ATOM 412 C4 DG B 23 1.459 7.648 -3.930 1.00 0.00 C ATOM 0 H5' DG B 23 -3.332 6.667 -5.310 1.00 0.00 H new ATOM 0 H5'' DG B 23 -4.354 5.577 -4.394 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.770 4.991 -3.226 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.287 7.865 -2.227 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.214 6.929 -1.329 1.00 0.00 H new ATOM 0 H2'' DG B 23 -0.920 5.332 -1.189 1.00 0.00 H new ATOM 0 H1' DG B 23 0.010 4.756 -3.334 1.00 0.00 H new ATOM 0 H8 DG B 23 2.305 5.125 -2.115 1.00 0.00 H new ATOM 0 H1 DG B 23 2.985 10.675 -5.330 1.00 0.00 H new ATOM 0 H21 DG B 23 -0.395 10.227 -5.991 1.00 0.00 H new ATOM 0 H22 DG B 23 1.047 11.223 -6.217 1.00 0.00 H new ATOM 424 P DC B 24 -3.094 7.206 0.301 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.224 6.777 1.144 1.00 0.00 O ATOM 426 OP2 DC B 24 -2.910 8.656 0.064 1.00 0.00 O ATOM 427 O5' DC B 24 -1.748 6.659 0.954 1.00 0.00 O ATOM 428 C5' DC B 24 -1.496 6.830 2.337 1.00 0.00 C ATOM 429 C4' DC B 24 -0.117 6.305 2.764 1.00 0.00 C ATOM 430 O4' DC B 24 -0.102 4.887 2.856 1.00 0.00 O ATOM 431 C3' DC B 24 1.020 6.725 1.825 1.00 0.00 C ATOM 432 O3' DC B 24 2.068 7.422 2.518 1.00 0.00 O ATOM 433 C2' DC B 24 1.398 5.427 1.095 1.00 0.00 C ATOM 434 C1' DC B 24 0.576 4.300 1.753 1.00 0.00 C ATOM 435 N1 DC B 24 -0.317 3.527 0.837 1.00 0.00 N ATOM 436 C2 DC B 24 -1.538 2.995 1.285 1.00 0.00 C ATOM 437 O2 DC B 24 -1.748 2.773 2.477 1.00 0.00 O ATOM 438 N3 DC B 24 -2.493 2.640 0.403 1.00 0.00 N ATOM 439 C4 DC B 24 -2.181 2.631 -0.868 1.00 0.00 C ATOM 440 N4 DC B 24 -3.192 2.472 -1.667 1.00 0.00 N ATOM 441 C5 DC B 24 -0.848 2.838 -1.336 1.00 0.00 C ATOM 442 C6 DC B 24 0.073 3.241 -0.440 1.00 0.00 C ATOM 0 H5' DC B 24 -2.268 6.314 2.908 1.00 0.00 H new ATOM 0 H5'' DC B 24 -1.569 7.889 2.586 1.00 0.00 H new ATOM 0 H4' DC B 24 0.055 6.757 3.741 1.00 0.00 H new ATOM 0 H3' DC B 24 0.742 7.479 1.088 1.00 0.00 H new ATOM 0 H2' DC B 24 1.173 5.501 0.031 1.00 0.00 H new ATOM 0 H2'' DC B 24 2.466 5.230 1.182 1.00 0.00 H new ATOM 0 H1' DC B 24 1.255 3.514 2.084 1.00 0.00 H new ATOM 0 H41 DC B 24 -3.046 2.452 -2.676 1.00 0.00 H new ATOM 0 H42 DC B 24 -4.132 2.367 -1.285 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.588 2.677 -2.372 1.00 0.00 H new ATOM 0 H6 DC B 24 1.109 3.337 -0.728 1.00 0.00 H new ATOM 454 P DC B 25 3.128 6.747 3.525 1.00 0.00 P ATOM 455 OP1 DC B 25 2.537 5.586 4.208 1.00 0.00 O ATOM 456 OP2 DC B 25 3.739 7.833 4.328 1.00 0.00 O ATOM 457 O5' DC B 25 4.231 6.258 2.494 1.00 0.00 O ATOM 458 C5' DC B 25 5.474 5.721 2.918 1.00 0.00 C ATOM 459 C4' DC B 25 6.416 5.522 1.719 1.00 0.00 C ATOM 460 O4' DC B 25 6.045 4.564 0.727 1.00 0.00 O ATOM 461 C3' DC B 25 6.549 6.833 0.945 1.00 0.00 C ATOM 462 O3' DC B 25 7.582 7.629 1.503 1.00 0.00 O ATOM 463 C2' DC B 25 6.764 6.352 -0.476 1.00 0.00 C ATOM 464 C1' DC B 25 6.876 4.843 -0.384 1.00 0.00 C ATOM 465 N1 DC B 25 6.485 4.326 -1.721 1.00 0.00 N ATOM 466 C2 DC B 25 7.453 4.308 -2.739 1.00 0.00 C ATOM 467 O2 DC B 25 8.661 4.340 -2.479 1.00 0.00 O ATOM 468 N3 DC B 25 7.094 4.306 -4.051 1.00 0.00 N ATOM 469 C4 DC B 25 5.800 4.257 -4.327 1.00 0.00 C ATOM 470 N4 DC B 25 5.466 4.350 -5.578 1.00 0.00 N ATOM 471 C5 DC B 25 4.781 4.209 -3.341 1.00 0.00 C ATOM 472 C6 DC B 25 5.164 4.269 -2.046 1.00 0.00 C ATOM 0 H5' DC B 25 5.312 4.768 3.422 1.00 0.00 H new ATOM 0 H5'' DC B 25 5.937 6.390 3.643 1.00 0.00 H new ATOM 0 H4' DC B 25 7.321 5.157 2.205 1.00 0.00 H new ATOM 0 H3' DC B 25 5.692 7.505 0.986 1.00 0.00 H new ATOM 0 H2' DC B 25 5.934 6.645 -1.119 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.667 6.787 -0.904 1.00 0.00 H new ATOM 0 HO3' DC B 25 7.659 8.465 0.998 1.00 0.00 H new ATOM 0 H1' DC B 25 7.842 4.372 -0.201 1.00 0.00 H new ATOM 0 H41 DC B 25 4.483 4.318 -5.847 1.00 0.00 H new ATOM 0 H42 DC B 25 6.187 4.455 -6.292 1.00 0.00 H new ATOM 0 H5 DC B 25 3.739 4.128 -3.615 1.00 0.00 H new ATOM 0 H6 DC B 25 4.418 4.272 -1.265 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.245 -5.420 -3.631 1.00 0.00 ZN