USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.106) USER MOD Single : A 12 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.14) USER MOD Single : A 13 MET CE :methyl -117:sc= -0.382 (180deg=-0.898) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 63:sc= 1.43 USER MOD Single : B 20 DT C7 :methyl 150:sc= -1.36 (180deg=-1.36) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -131:sc= 1.42 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.714 -8.690 -14.354 1.00 0.00 N ATOM 2 CA LYS A 1 4.899 -7.374 -13.704 1.00 0.00 C ATOM 3 C LYS A 1 3.803 -7.101 -12.651 1.00 0.00 C ATOM 4 O LYS A 1 3.174 -6.042 -12.639 1.00 0.00 O ATOM 5 CB LYS A 1 5.053 -6.258 -14.768 1.00 0.00 C ATOM 6 CG LYS A 1 3.854 -6.104 -15.729 1.00 0.00 C ATOM 7 CD LYS A 1 4.032 -4.987 -16.768 1.00 0.00 C ATOM 8 CE LYS A 1 4.972 -5.350 -17.922 1.00 0.00 C ATOM 9 NZ LYS A 1 5.044 -4.233 -18.895 1.00 0.00 N ATOM 0 H1 LYS A 1 5.467 -8.840 -15.055 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.755 -9.441 -13.636 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.789 -8.716 -14.829 1.00 0.00 H new ATOM 0 HA LYS A 1 5.832 -7.383 -13.141 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.214 -5.309 -14.257 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.948 -6.459 -15.357 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.693 -7.049 -16.249 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.956 -5.904 -15.145 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.056 -4.727 -17.177 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.415 -4.098 -16.268 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.967 -5.569 -17.535 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.617 -6.253 -18.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.684 -4.491 -19.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.095 -4.043 -19.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.403 -3.381 -18.419 1.00 0.00 H new ATOM 25 N GLY A 2 3.547 -8.057 -11.751 1.00 0.00 N ATOM 26 CA GLY A 2 2.603 -7.923 -10.630 1.00 0.00 C ATOM 27 C GLY A 2 3.148 -7.094 -9.459 1.00 0.00 C ATOM 28 O GLY A 2 4.280 -6.621 -9.520 1.00 0.00 O ATOM 0 H GLY A 2 4.001 -8.970 -11.781 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.685 -7.462 -10.993 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.339 -8.917 -10.268 1.00 0.00 H new ATOM 32 N CYS A 3 2.365 -6.951 -8.379 1.00 0.00 N ATOM 33 CA CYS A 3 2.770 -6.228 -7.172 1.00 0.00 C ATOM 34 C CYS A 3 4.074 -6.778 -6.587 1.00 0.00 C ATOM 35 O CYS A 3 4.324 -7.987 -6.562 1.00 0.00 O ATOM 36 CB CYS A 3 1.598 -6.212 -6.178 1.00 0.00 C ATOM 37 SG CYS A 3 1.855 -5.233 -4.679 1.00 0.00 S ATOM 0 H CYS A 3 1.424 -7.340 -8.322 1.00 0.00 H new ATOM 0 HA CYS A 3 3.001 -5.193 -7.423 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.715 -5.831 -6.692 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.379 -7.239 -5.886 1.00 0.00 H new ATOM 42 N TRP A 4 4.901 -5.850 -6.115 1.00 0.00 N ATOM 43 CA TRP A 4 6.159 -6.123 -5.418 1.00 0.00 C ATOM 44 C TRP A 4 5.973 -6.042 -3.898 1.00 0.00 C ATOM 45 O TRP A 4 6.732 -6.641 -3.142 1.00 0.00 O ATOM 46 CB TRP A 4 7.233 -5.135 -5.908 1.00 0.00 C ATOM 47 CG TRP A 4 7.329 -4.931 -7.391 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.082 -5.863 -8.339 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.626 -3.699 -8.120 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.147 -5.284 -9.589 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.439 -3.941 -9.513 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.007 -2.394 -7.741 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.553 -2.927 -10.470 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.156 -1.373 -8.701 1.00 0.00 C ATOM 55 CH2 TRP A 4 7.909 -1.631 -10.061 1.00 0.00 C ATOM 0 H TRP A 4 4.710 -4.853 -6.209 1.00 0.00 H new ATOM 0 HA TRP A 4 6.485 -7.138 -5.645 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.044 -4.168 -5.442 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.203 -5.479 -5.548 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.866 -6.904 -8.146 1.00 0.00 H new ATOM 0 HE1 TRP A 4 6.997 -5.789 -10.462 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.187 -2.174 -6.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.369 -3.138 -11.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.462 -0.385 -8.390 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.993 -0.837 -10.788 1.00 0.00 H new ATOM 66 N LYS A 5 4.941 -5.327 -3.436 1.00 0.00 N ATOM 67 CA LYS A 5 4.707 -5.035 -2.017 1.00 0.00 C ATOM 68 C LYS A 5 4.234 -6.279 -1.275 1.00 0.00 C ATOM 69 O LYS A 5 4.829 -6.689 -0.277 1.00 0.00 O ATOM 70 CB LYS A 5 3.657 -3.921 -1.886 1.00 0.00 C ATOM 71 CG LYS A 5 3.794 -2.734 -2.848 1.00 0.00 C ATOM 72 CD LYS A 5 5.025 -1.895 -2.534 1.00 0.00 C ATOM 73 CE LYS A 5 6.175 -2.087 -3.528 1.00 0.00 C ATOM 74 NZ LYS A 5 7.446 -2.429 -2.856 1.00 0.00 N ATOM 0 H LYS A 5 4.231 -4.927 -4.050 1.00 0.00 H new ATOM 0 HA LYS A 5 5.647 -4.708 -1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.671 -4.363 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.691 -3.539 -0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.855 -3.101 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.902 -2.110 -2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.742 -0.843 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.377 -2.144 -1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.915 -2.877 -4.233 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.307 -1.174 -4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.194 -2.549 -3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.710 -1.664 -2.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.330 -3.315 -2.324 1.00 0.00 H new ATOM 88 N CYS A 6 3.178 -6.864 -1.828 1.00 0.00 N ATOM 89 CA CYS A 6 2.452 -8.020 -1.326 1.00 0.00 C ATOM 90 C CYS A 6 2.667 -9.265 -2.212 1.00 0.00 C ATOM 91 O CYS A 6 2.739 -10.389 -1.708 1.00 0.00 O ATOM 92 CB CYS A 6 0.983 -7.585 -1.177 1.00 0.00 C ATOM 93 SG CYS A 6 0.253 -7.081 -2.763 1.00 0.00 S ATOM 0 H CYS A 6 2.780 -6.517 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 6 2.826 -8.340 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.403 -8.407 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.921 -6.757 -0.471 1.00 0.00 H new ATOM 98 N GLY A 7 2.830 -9.073 -3.527 1.00 0.00 N ATOM 99 CA GLY A 7 2.987 -10.141 -4.528 1.00 0.00 C ATOM 100 C GLY A 7 1.746 -10.387 -5.400 1.00 0.00 C ATOM 101 O GLY A 7 1.727 -11.327 -6.198 1.00 0.00 O ATOM 0 H GLY A 7 2.857 -8.140 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.827 -9.893 -5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.244 -11.068 -4.014 1.00 0.00 H new ATOM 105 N LYS A 8 0.699 -9.571 -5.249 1.00 0.00 N ATOM 106 CA LYS A 8 -0.601 -9.669 -5.940 1.00 0.00 C ATOM 107 C LYS A 8 -0.629 -8.916 -7.254 1.00 0.00 C ATOM 108 O LYS A 8 -0.581 -7.695 -7.317 1.00 0.00 O ATOM 109 CB LYS A 8 -1.666 -9.112 -4.984 1.00 0.00 C ATOM 110 CG LYS A 8 -1.983 -10.035 -3.792 1.00 0.00 C ATOM 111 CD LYS A 8 -2.938 -9.356 -2.795 1.00 0.00 C ATOM 112 CE LYS A 8 -3.043 -10.130 -1.468 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.492 -9.368 -0.318 1.00 0.00 N ATOM 0 H LYS A 8 0.732 -8.779 -4.607 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.791 -10.712 -6.192 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.329 -8.148 -4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.583 -8.931 -5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.431 -10.960 -4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.058 -10.307 -3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.591 -8.342 -2.595 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.928 -9.271 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.088 -10.370 -1.273 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.511 -11.077 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.116 -10.031 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.728 -8.744 -0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.246 -8.795 0.112 1.00 0.00 H new ATOM 127 N GLU A 9 -0.745 -9.671 -8.329 1.00 0.00 N ATOM 128 CA GLU A 9 -0.868 -9.111 -9.662 1.00 0.00 C ATOM 129 C GLU A 9 -2.148 -8.278 -9.855 1.00 0.00 C ATOM 130 O GLU A 9 -3.041 -8.254 -9.005 1.00 0.00 O ATOM 131 CB GLU A 9 -0.804 -10.224 -10.692 1.00 0.00 C ATOM 132 CG GLU A 9 0.171 -11.384 -10.435 1.00 0.00 C ATOM 133 CD GLU A 9 0.236 -12.289 -11.667 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.842 -12.756 -12.106 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.343 -12.510 -12.225 1.00 0.00 O ATOM 0 H GLU A 9 -0.757 -10.691 -8.304 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.032 -8.425 -9.798 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.805 -10.644 -10.794 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.547 -9.777 -11.652 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.163 -10.994 -10.206 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.153 -11.958 -9.567 1.00 0.00 H new ATOM 142 N GLY A 10 -2.238 -7.570 -10.976 1.00 0.00 N ATOM 143 CA GLY A 10 -3.345 -6.666 -11.290 1.00 0.00 C ATOM 144 C GLY A 10 -3.175 -5.242 -10.724 1.00 0.00 C ATOM 145 O GLY A 10 -3.864 -4.305 -11.145 1.00 0.00 O ATOM 0 H GLY A 10 -1.530 -7.608 -11.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.454 -6.604 -12.373 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.270 -7.092 -10.901 1.00 0.00 H new ATOM 149 N HIS A 11 -2.233 -5.070 -9.790 1.00 0.00 N ATOM 150 CA HIS A 11 -1.807 -3.803 -9.192 1.00 0.00 C ATOM 151 C HIS A 11 -0.292 -3.777 -8.919 1.00 0.00 C ATOM 152 O HIS A 11 0.418 -4.702 -9.318 1.00 0.00 O ATOM 153 CB HIS A 11 -2.598 -3.547 -7.905 1.00 0.00 C ATOM 154 CG HIS A 11 -2.293 -4.455 -6.740 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.983 -5.561 -6.322 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.367 -4.193 -5.778 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.465 -5.950 -5.145 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.414 -5.182 -4.781 1.00 0.00 N ATOM 0 H HIS A 11 -1.716 -5.863 -9.409 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.014 -3.005 -9.905 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.419 -2.518 -7.593 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.660 -3.630 -8.134 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.754 -6.010 -6.817 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.694 -3.348 -5.780 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.843 -6.776 -4.561 1.00 0.00 H new ATOM 166 N GLN A 12 0.209 -2.713 -8.268 1.00 0.00 N ATOM 167 CA GLN A 12 1.632 -2.572 -7.950 1.00 0.00 C ATOM 168 C GLN A 12 1.984 -1.782 -6.673 1.00 0.00 C ATOM 169 O GLN A 12 2.834 -2.240 -5.922 1.00 0.00 O ATOM 170 CB GLN A 12 2.323 -1.981 -9.182 1.00 0.00 C ATOM 171 CG GLN A 12 3.783 -2.436 -9.290 1.00 0.00 C ATOM 172 CD GLN A 12 4.312 -2.123 -10.686 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.303 -2.958 -11.577 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.687 -0.898 -10.975 1.00 0.00 N ATOM 0 H GLN A 12 -0.363 -1.931 -7.950 1.00 0.00 H new ATOM 0 HA GLN A 12 1.996 -3.571 -7.709 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.782 -2.279 -10.080 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.284 -0.893 -9.133 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.389 -1.930 -8.538 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.857 -3.505 -9.093 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.702 -0.184 -10.247 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.963 -0.661 -11.928 1.00 0.00 H new ATOM 183 N MET A 13 1.367 -0.620 -6.416 1.00 0.00 N ATOM 184 CA MET A 13 1.528 0.217 -5.201 1.00 0.00 C ATOM 185 C MET A 13 0.337 1.172 -4.991 1.00 0.00 C ATOM 186 O MET A 13 -0.190 1.288 -3.890 1.00 0.00 O ATOM 187 CB MET A 13 2.780 1.112 -5.272 1.00 0.00 C ATOM 188 CG MET A 13 4.099 0.404 -5.562 1.00 0.00 C ATOM 189 SD MET A 13 5.506 1.531 -5.528 1.00 0.00 S ATOM 190 CE MET A 13 6.693 0.554 -6.470 1.00 0.00 C ATOM 0 H MET A 13 0.708 -0.211 -7.078 1.00 0.00 H new ATOM 0 HA MET A 13 1.605 -0.499 -4.382 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.619 1.865 -6.043 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.877 1.641 -4.324 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.253 -0.387 -4.828 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.044 -0.075 -6.540 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.544 0.305 -5.836 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.217 -0.364 -6.815 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.037 1.129 -7.329 1.00 0.00 H new ATOM 200 N LYS A 14 -0.121 1.828 -6.070 1.00 0.00 N ATOM 201 CA LYS A 14 -1.270 2.768 -6.152 1.00 0.00 C ATOM 202 C LYS A 14 -2.552 2.278 -5.478 1.00 0.00 C ATOM 203 O LYS A 14 -3.445 3.011 -5.042 1.00 0.00 O ATOM 204 CB LYS A 14 -1.668 2.896 -7.642 1.00 0.00 C ATOM 205 CG LYS A 14 -2.152 4.295 -8.065 1.00 0.00 C ATOM 206 CD LYS A 14 -3.685 4.350 -8.231 1.00 0.00 C ATOM 207 CE LYS A 14 -4.108 4.720 -9.656 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.047 6.178 -9.882 1.00 0.00 N ATOM 0 H LYS A 14 0.329 1.712 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.931 3.681 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.811 2.623 -8.257 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.457 2.174 -7.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.842 5.027 -7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.675 4.575 -9.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.111 3.381 -7.969 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.097 5.078 -7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.460 4.213 -10.371 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.123 4.365 -9.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.340 6.391 -10.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.684 6.660 -9.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.074 6.512 -9.733 1.00 0.00 H new ATOM 222 N ASP A 15 -2.667 0.974 -5.608 1.00 0.00 N ATOM 223 CA ASP A 15 -3.839 0.137 -5.480 1.00 0.00 C ATOM 224 C ASP A 15 -3.579 -0.996 -4.481 1.00 0.00 C ATOM 225 O ASP A 15 -4.498 -1.736 -4.119 1.00 0.00 O ATOM 226 CB ASP A 15 -4.065 -0.433 -6.879 1.00 0.00 C ATOM 227 CG ASP A 15 -5.470 -0.172 -7.399 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.380 -1.003 -7.163 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.672 0.861 -8.076 1.00 0.00 O ATOM 0 H ASP A 15 -1.846 0.411 -5.832 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.703 0.691 -5.114 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.341 0.004 -7.566 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.882 -1.507 -6.863 1.00 0.00 H new ATOM 234 N CYS A 16 -2.315 -1.134 -4.069 1.00 0.00 N ATOM 235 CA CYS A 16 -1.897 -1.995 -2.991 1.00 0.00 C ATOM 236 C CYS A 16 -2.275 -1.349 -1.643 1.00 0.00 C ATOM 237 O CYS A 16 -2.758 -0.214 -1.555 1.00 0.00 O ATOM 238 CB CYS A 16 -0.387 -2.251 -3.109 1.00 0.00 C ATOM 239 SG CYS A 16 -0.060 -3.864 -2.363 1.00 0.00 S ATOM 0 H CYS A 16 -1.541 -0.628 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.405 -2.958 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.075 -2.240 -4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.177 -1.470 -2.599 1.00 0.00 H new ATOM 244 N THR A 17 -1.986 -2.070 -0.571 1.00 0.00 N ATOM 245 CA THR A 17 -2.169 -1.622 0.817 1.00 0.00 C ATOM 246 C THR A 17 -0.845 -1.175 1.470 1.00 0.00 C ATOM 247 O THR A 17 -0.795 -0.979 2.686 1.00 0.00 O ATOM 248 CB THR A 17 -2.927 -2.711 1.591 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.327 -2.237 2.846 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.135 -4.000 1.792 1.00 0.00 C ATOM 0 H THR A 17 -1.605 -3.014 -0.636 1.00 0.00 H new ATOM 0 HA THR A 17 -2.779 -0.719 0.838 1.00 0.00 H new ATOM 0 HB THR A 17 -3.789 -2.952 0.969 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.951 -1.491 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.741 -4.717 2.347 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.873 -4.421 0.821 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.225 -3.784 2.352 1.00 0.00 H new ATOM 258 N GLU A 18 0.233 -1.041 0.683 1.00 0.00 N ATOM 259 CA GLU A 18 1.636 -0.935 1.129 1.00 0.00 C ATOM 260 C GLU A 18 2.488 0.006 0.227 1.00 0.00 C ATOM 261 O GLU A 18 2.342 0.009 -0.994 1.00 0.00 O ATOM 262 CB GLU A 18 2.239 -2.358 1.111 1.00 0.00 C ATOM 263 CG GLU A 18 1.828 -3.311 2.253 1.00 0.00 C ATOM 264 CD GLU A 18 2.738 -3.233 3.488 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.962 -3.496 3.385 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.244 -2.931 4.601 1.00 0.00 O ATOM 0 H GLU A 18 0.149 -1.001 -0.333 1.00 0.00 H new ATOM 0 HA GLU A 18 1.651 -0.500 2.129 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.969 -2.828 0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.325 -2.265 1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.805 -3.083 2.553 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.829 -4.334 1.877 1.00 0.00 H new ATOM 273 N ARG A 19 3.400 0.775 0.853 1.00 0.00 N ATOM 274 CA ARG A 19 4.532 1.581 0.301 1.00 0.00 C ATOM 275 C ARG A 19 5.377 0.938 -0.800 1.00 0.00 C ATOM 276 O ARG A 19 6.225 0.064 -0.499 1.00 0.00 O ATOM 277 CB ARG A 19 5.407 2.035 1.490 1.00 0.00 C ATOM 278 CG ARG A 19 5.868 0.873 2.390 1.00 0.00 C ATOM 279 CD ARG A 19 5.303 0.911 3.818 1.00 0.00 C ATOM 280 NE ARG A 19 5.380 -0.413 4.467 1.00 0.00 N ATOM 281 CZ ARG A 19 6.456 -1.160 4.629 1.00 0.00 C ATOM 282 NH1 ARG A 19 7.660 -0.693 4.463 1.00 0.00 N ATOM 283 NH2 ARG A 19 6.326 -2.412 4.951 1.00 0.00 N ATOM 284 OXT ARG A 19 5.310 1.439 -1.932 1.00 0.00 O ATOM 0 H ARG A 19 3.367 0.863 1.869 1.00 0.00 H new ATOM 0 HA ARG A 19 4.076 2.419 -0.227 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.283 2.558 1.107 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.846 2.750 2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.579 -0.068 1.923 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.957 0.881 2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.857 1.640 4.410 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.265 1.244 3.791 1.00 0.00 H new ATOM 0 HE ARG A 19 4.505 -0.792 4.830 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.797 0.283 4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.467 -1.303 4.598 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.396 -2.812 5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.154 -2.995 5.078 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -7.832 -2.125 3.800 1.00 0.00 O ATOM 300 C5' DT B 20 -9.221 -1.983 4.085 1.00 0.00 C ATOM 301 C4' DT B 20 -9.579 -0.618 4.699 1.00 0.00 C ATOM 302 O4' DT B 20 -8.901 -0.388 5.933 1.00 0.00 O ATOM 303 C3' DT B 20 -9.241 0.574 3.786 1.00 0.00 C ATOM 304 O3' DT B 20 -10.394 1.324 3.413 1.00 0.00 O ATOM 305 C2' DT B 20 -8.367 1.466 4.661 1.00 0.00 C ATOM 306 C1' DT B 20 -8.799 1.019 6.056 1.00 0.00 C ATOM 307 N1 DT B 20 -7.916 1.438 7.186 1.00 0.00 N ATOM 308 C2 DT B 20 -8.467 2.260 8.181 1.00 0.00 C ATOM 309 O2 DT B 20 -9.610 2.705 8.134 1.00 0.00 O ATOM 310 N3 DT B 20 -7.671 2.566 9.260 1.00 0.00 N ATOM 311 C4 DT B 20 -6.387 2.116 9.468 1.00 0.00 C ATOM 312 O4 DT B 20 -5.818 2.392 10.527 1.00 0.00 O ATOM 313 C5 DT B 20 -5.846 1.316 8.367 1.00 0.00 C ATOM 314 C7 DT B 20 -4.416 0.820 8.440 1.00 0.00 C ATOM 315 C6 DT B 20 -6.610 1.000 7.283 1.00 0.00 C ATOM 0 H5' DT B 20 -9.527 -2.774 4.770 1.00 0.00 H new ATOM 0 H5'' DT B 20 -9.790 -2.120 3.165 1.00 0.00 H new ATOM 0 H4' DT B 20 -10.657 -0.675 4.847 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.776 0.230 2.862 1.00 0.00 H new ATOM 0 H2' DT B 20 -7.304 1.301 4.486 1.00 0.00 H new ATOM 0 H2'' DT B 20 -8.558 2.525 4.490 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.666 -3.010 3.414 1.00 0.00 H new ATOM 0 H1' DT B 20 -9.731 1.508 6.340 1.00 0.00 H new ATOM 0 H3 DT B 20 -8.068 3.182 9.970 1.00 0.00 H new ATOM 0 H71 DT B 20 -4.329 -0.122 7.898 1.00 0.00 H new ATOM 0 H72 DT B 20 -3.751 1.559 7.992 1.00 0.00 H new ATOM 0 H73 DT B 20 -4.137 0.666 9.482 1.00 0.00 H new ATOM 0 H6 DT B 20 -6.189 0.400 6.490 1.00 0.00 H new ATOM 329 P DA B 21 -11.091 1.115 1.993 1.00 0.00 P ATOM 330 OP1 DA B 21 -11.948 2.282 1.679 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.671 -0.241 1.906 1.00 0.00 O ATOM 332 O5' DA B 21 -9.874 1.160 0.997 1.00 0.00 O ATOM 333 C5' DA B 21 -9.212 2.374 0.703 1.00 0.00 C ATOM 334 C4' DA B 21 -7.714 2.129 0.541 1.00 0.00 C ATOM 335 O4' DA B 21 -7.093 2.034 1.807 1.00 0.00 O ATOM 336 C3' DA B 21 -7.308 0.841 -0.207 1.00 0.00 C ATOM 337 O3' DA B 21 -6.663 1.082 -1.455 1.00 0.00 O ATOM 338 C2' DA B 21 -6.357 0.217 0.828 1.00 0.00 C ATOM 339 C1' DA B 21 -5.856 1.421 1.557 1.00 0.00 C ATOM 340 N9 DA B 21 -5.082 1.110 2.775 1.00 0.00 N ATOM 341 C8 DA B 21 -5.173 0.022 3.590 1.00 0.00 C ATOM 342 N7 DA B 21 -4.404 0.076 4.653 1.00 0.00 N ATOM 343 C5 DA B 21 -3.710 1.288 4.482 1.00 0.00 C ATOM 344 C6 DA B 21 -2.737 2.032 5.202 1.00 0.00 C ATOM 345 N6 DA B 21 -2.130 1.654 6.307 1.00 0.00 N ATOM 346 N1 DA B 21 -2.365 3.252 4.811 1.00 0.00 N ATOM 347 C2 DA B 21 -2.837 3.681 3.645 1.00 0.00 C ATOM 348 N3 DA B 21 -3.666 3.067 2.814 1.00 0.00 N ATOM 349 C4 DA B 21 -4.093 1.887 3.315 1.00 0.00 C ATOM 0 H5' DA B 21 -9.386 3.095 1.502 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.619 2.807 -0.211 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.393 2.983 -0.055 1.00 0.00 H new ATOM 0 H3' DA B 21 -8.152 0.217 -0.501 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.874 -0.476 1.492 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.548 -0.339 0.355 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.130 2.029 1.017 1.00 0.00 H new ATOM 0 H8 DA B 21 -5.823 -0.814 3.379 1.00 0.00 H new ATOM 0 H61 DA B 21 -1.443 2.267 6.747 1.00 0.00 H new ATOM 0 H62 DA B 21 -2.346 0.748 6.723 1.00 0.00 H new ATOM 0 H2 DA B 21 -2.500 4.659 3.334 1.00 0.00 H new ATOM 361 P DC B 22 -7.383 1.915 -2.630 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.850 1.780 -2.518 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.726 1.595 -3.913 1.00 0.00 O ATOM 364 O5' DC B 22 -6.924 3.415 -2.296 1.00 0.00 O ATOM 365 C5' DC B 22 -7.833 4.492 -2.081 1.00 0.00 C ATOM 366 C4' DC B 22 -7.210 5.671 -1.298 1.00 0.00 C ATOM 367 O4' DC B 22 -7.579 5.615 0.079 1.00 0.00 O ATOM 368 C3' DC B 22 -5.668 5.752 -1.324 1.00 0.00 C ATOM 369 O3' DC B 22 -5.234 7.032 -1.764 1.00 0.00 O ATOM 370 C2' DC B 22 -5.290 5.520 0.134 1.00 0.00 C ATOM 371 C1' DC B 22 -6.502 6.125 0.845 1.00 0.00 C ATOM 372 N1 DC B 22 -6.666 5.779 2.287 1.00 0.00 N ATOM 373 C2 DC B 22 -7.248 6.702 3.171 1.00 0.00 C ATOM 374 O2 DC B 22 -7.563 7.833 2.801 1.00 0.00 O ATOM 375 N3 DC B 22 -7.460 6.390 4.481 1.00 0.00 N ATOM 376 C4 DC B 22 -7.048 5.205 4.897 1.00 0.00 C ATOM 377 N4 DC B 22 -7.208 4.909 6.146 1.00 0.00 N ATOM 378 C5 DC B 22 -6.430 4.245 4.066 1.00 0.00 C ATOM 379 C6 DC B 22 -6.262 4.570 2.770 1.00 0.00 C ATOM 0 H5' DC B 22 -8.702 4.122 -1.536 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.191 4.854 -3.045 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.604 6.546 -1.814 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.210 5.036 -2.007 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.161 4.462 0.364 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.360 6.020 0.404 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.416 7.211 0.888 1.00 0.00 H new ATOM 0 H41 DC B 22 -6.901 4.003 6.499 1.00 0.00 H new ATOM 0 H42 DC B 22 -7.641 5.582 6.778 1.00 0.00 H new ATOM 0 H5 DC B 22 -6.106 3.290 4.453 1.00 0.00 H new ATOM 0 H6 DC B 22 -5.799 3.860 2.101 1.00 0.00 H new ATOM 391 P DG B 23 -5.094 7.372 -3.321 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.289 8.819 -3.488 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.921 6.430 -4.119 1.00 0.00 O ATOM 394 O5' DG B 23 -3.567 7.080 -3.652 1.00 0.00 O ATOM 395 C5' DG B 23 -3.141 5.754 -3.879 1.00 0.00 C ATOM 396 C4' DG B 23 -1.852 5.377 -3.163 1.00 0.00 C ATOM 397 O4' DG B 23 -0.827 5.212 -4.110 1.00 0.00 O ATOM 398 C3' DG B 23 -1.192 6.361 -2.201 1.00 0.00 C ATOM 399 O3' DG B 23 -1.831 6.466 -0.941 1.00 0.00 O ATOM 400 C2' DG B 23 0.139 5.626 -2.074 1.00 0.00 C ATOM 401 C1' DG B 23 0.309 4.842 -3.368 1.00 0.00 C ATOM 402 N9 DG B 23 1.605 5.106 -4.042 1.00 0.00 N ATOM 403 C8 DG B 23 2.788 4.468 -3.777 1.00 0.00 C ATOM 404 N7 DG B 23 3.737 4.726 -4.630 1.00 0.00 N ATOM 405 C5 DG B 23 3.183 5.695 -5.468 1.00 0.00 C ATOM 406 C6 DG B 23 3.745 6.415 -6.581 1.00 0.00 C ATOM 407 O6 DG B 23 4.851 6.289 -7.115 1.00 0.00 O ATOM 408 N1 DG B 23 2.887 7.353 -7.114 1.00 0.00 N ATOM 409 C2 DG B 23 1.627 7.555 -6.657 1.00 0.00 C ATOM 410 N2 DG B 23 0.921 8.472 -7.252 1.00 0.00 N ATOM 411 N3 DG B 23 1.057 6.905 -5.646 1.00 0.00 N ATOM 412 C4 DG B 23 1.886 5.973 -5.084 1.00 0.00 C ATOM 0 H5' DG B 23 -3.003 5.608 -4.950 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.931 5.072 -3.563 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.202 4.517 -2.592 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.181 7.397 -2.538 1.00 0.00 H new ATOM 0 H2' DG B 23 0.961 6.328 -1.932 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.136 4.960 -1.211 1.00 0.00 H new ATOM 0 H1' DG B 23 0.361 3.763 -3.219 1.00 0.00 H new ATOM 0 H8 DG B 23 2.922 3.808 -2.933 1.00 0.00 H new ATOM 0 H1 DG B 23 3.217 7.924 -7.892 1.00 0.00 H new ATOM 0 H21 DG B 23 -0.033 8.661 -6.944 1.00 0.00 H new ATOM 0 H22 DG B 23 1.322 9.002 -8.026 1.00 0.00 H new ATOM 424 P DC B 24 -1.312 7.515 0.139 1.00 0.00 P ATOM 425 OP1 DC B 24 -2.189 7.411 1.322 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.208 8.825 -0.536 1.00 0.00 O ATOM 427 O5' DC B 24 0.153 7.008 0.542 1.00 0.00 O ATOM 428 C5' DC B 24 1.037 7.769 1.356 1.00 0.00 C ATOM 429 C4' DC B 24 2.446 7.155 1.417 1.00 0.00 C ATOM 430 O4' DC B 24 2.426 5.892 2.069 1.00 0.00 O ATOM 431 C3' DC B 24 3.082 6.982 0.033 1.00 0.00 C ATOM 432 O3' DC B 24 4.393 7.530 -0.007 1.00 0.00 O ATOM 433 C2' DC B 24 3.086 5.471 -0.151 1.00 0.00 C ATOM 434 C1' DC B 24 2.611 4.818 1.157 1.00 0.00 C ATOM 435 N1 DC B 24 1.428 3.932 0.924 1.00 0.00 N ATOM 436 C2 DC B 24 0.333 3.917 1.802 1.00 0.00 C ATOM 437 O2 DC B 24 0.369 4.397 2.940 1.00 0.00 O ATOM 438 N3 DC B 24 -0.803 3.280 1.453 1.00 0.00 N ATOM 439 C4 DC B 24 -0.855 2.617 0.326 1.00 0.00 C ATOM 440 N4 DC B 24 -2.005 2.058 0.108 1.00 0.00 N ATOM 441 C5 DC B 24 0.262 2.480 -0.545 1.00 0.00 C ATOM 442 C6 DC B 24 1.403 3.109 -0.181 1.00 0.00 C ATOM 0 H5' DC B 24 0.629 7.839 2.364 1.00 0.00 H new ATOM 0 H5'' DC B 24 1.102 8.785 0.967 1.00 0.00 H new ATOM 0 H4' DC B 24 3.051 7.862 1.985 1.00 0.00 H new ATOM 0 H3' DC B 24 2.545 7.502 -0.760 1.00 0.00 H new ATOM 0 H2' DC B 24 2.431 5.188 -0.975 1.00 0.00 H new ATOM 0 H2'' DC B 24 4.087 5.123 -0.406 1.00 0.00 H new ATOM 0 H1' DC B 24 3.333 4.124 1.587 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.155 1.516 -0.743 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.759 2.161 0.787 1.00 0.00 H new ATOM 0 H5 DC B 24 0.202 1.901 -1.454 1.00 0.00 H new ATOM 0 H6 DC B 24 2.302 2.965 -0.762 1.00 0.00 H new ATOM 454 P DC B 25 5.079 8.049 -1.354 1.00 0.00 P ATOM 455 OP1 DC B 25 6.278 8.779 -0.895 1.00 0.00 O ATOM 456 OP2 DC B 25 4.060 8.783 -2.136 1.00 0.00 O ATOM 457 O5' DC B 25 5.579 6.770 -2.177 1.00 0.00 O ATOM 458 C5' DC B 25 6.367 6.890 -3.359 1.00 0.00 C ATOM 459 C4' DC B 25 7.452 5.800 -3.524 1.00 0.00 C ATOM 460 O4' DC B 25 8.466 5.872 -2.520 1.00 0.00 O ATOM 461 C3' DC B 25 6.939 4.357 -3.559 1.00 0.00 C ATOM 462 O3' DC B 25 7.451 3.656 -4.676 1.00 0.00 O ATOM 463 C2' DC B 25 7.455 3.705 -2.288 1.00 0.00 C ATOM 464 C1' DC B 25 8.418 4.737 -1.661 1.00 0.00 C ATOM 465 N1 DC B 25 7.997 5.168 -0.295 1.00 0.00 N ATOM 466 C2 DC B 25 8.947 5.496 0.675 1.00 0.00 C ATOM 467 O2 DC B 25 10.130 5.675 0.384 1.00 0.00 O ATOM 468 N3 DC B 25 8.579 5.644 1.976 1.00 0.00 N ATOM 469 C4 DC B 25 7.296 5.528 2.285 1.00 0.00 C ATOM 470 N4 DC B 25 7.018 5.639 3.542 1.00 0.00 N ATOM 471 C5 DC B 25 6.271 5.368 1.313 1.00 0.00 C ATOM 472 C6 DC B 25 6.678 5.192 0.044 1.00 0.00 C ATOM 0 H5' DC B 25 6.850 7.867 -3.360 1.00 0.00 H new ATOM 0 H5'' DC B 25 5.706 6.860 -4.225 1.00 0.00 H new ATOM 0 H4' DC B 25 7.860 6.034 -4.507 1.00 0.00 H new ATOM 0 H3' DC B 25 5.852 4.339 -3.633 1.00 0.00 H new ATOM 0 H2' DC B 25 6.637 3.467 -1.608 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.970 2.769 -2.507 1.00 0.00 H new ATOM 0 HO3' DC B 25 6.718 3.202 -5.141 1.00 0.00 H new ATOM 0 H1' DC B 25 9.396 4.268 -1.555 1.00 0.00 H new ATOM 0 H41 DC B 25 6.052 5.561 3.859 1.00 0.00 H new ATOM 0 H42 DC B 25 7.765 5.804 4.217 1.00 0.00 H new ATOM 0 H5 DC B 25 5.224 5.387 1.579 1.00 0.00 H new ATOM 0 H6 DC B 25 5.936 5.066 -0.731 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.208 -5.321 -3.616 1.00 0.00 ZN